USER MOD reduce.3.24.130724 H: found=0, std=0, add=468, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 468 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 1 MET N :NH3+ -119:sc= -0.223 (180deg=-1.49!) USER MOD Set 1.2: A 57 TYR OH : rot -37:sc= -1.72 USER MOD Set 2.1: A 53 GLN : amide:sc=-0.00915 K(o=-0.077,f=-0.82) USER MOD Set 2.2: A 55 ASN : amide:sc= -0.0677 X(o=-0.077,f=-0.014) USER MOD Set 3.1: A 13 GLN : amide:sc= -0.806 K(o=-1.2,f=2.1) USER MOD Set 3.2: A 28 SER OG : rot 180:sc= -0.384 USER MOD Single : A 1 MET CE :methyl -166:sc= -0.0202 (180deg=-0.148) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ -169:sc= 0.313 (180deg=-0.174) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HE2:sc= -7.49! C(o=-7.5!,f=-7.6!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 156:sc= -0.0976 (180deg=-0.563) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -99:sc= 1.12 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 180:sc= -1.04 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -4.507 7.429 1.207 1.00 0.00 N ATOM 2 CA MET A 1 -4.482 7.775 -0.240 1.00 0.00 C ATOM 3 C MET A 1 -5.304 6.783 -1.060 1.00 0.00 C ATOM 4 O MET A 1 -5.931 5.876 -0.511 1.00 0.00 O ATOM 5 CB MET A 1 -3.029 7.779 -0.721 1.00 0.00 C ATOM 6 CG MET A 1 -2.269 6.507 -0.379 1.00 0.00 C ATOM 7 SD MET A 1 -0.573 6.827 0.141 1.00 0.00 S ATOM 8 CE MET A 1 -0.641 6.310 1.855 1.00 0.00 C ATOM 0 H1 MET A 1 -4.931 8.212 1.744 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.071 6.567 1.348 1.00 0.00 H new ATOM 0 H3 MET A 1 -3.536 7.266 1.542 1.00 0.00 H new ATOM 0 HA MET A 1 -4.924 8.762 -0.376 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.014 7.922 -1.802 1.00 0.00 H new ATOM 0 HB3 MET A 1 -2.512 8.631 -0.280 1.00 0.00 H new ATOM 0 HG2 MET A 1 -2.794 5.978 0.416 1.00 0.00 H new ATOM 0 HG3 MET A 1 -2.260 5.849 -1.248 1.00 0.00 H new ATOM 0 HE1 MET A 1 0.244 6.671 2.379 1.00 0.00 H new ATOM 0 HE2 MET A 1 -1.534 6.722 2.324 1.00 0.00 H new ATOM 0 HE3 MET A 1 -0.674 5.222 1.906 1.00 0.00 H new ATOM 20 N TYR A 2 -5.295 6.963 -2.377 1.00 0.00 N ATOM 21 CA TYR A 2 -6.040 6.086 -3.271 1.00 0.00 C ATOM 22 C TYR A 2 -5.233 4.835 -3.605 1.00 0.00 C ATOM 23 O TYR A 2 -4.018 4.900 -3.794 1.00 0.00 O ATOM 24 CB TYR A 2 -6.413 6.828 -4.555 1.00 0.00 C ATOM 25 CG TYR A 2 -7.741 7.549 -4.471 1.00 0.00 C ATOM 26 CD1 TYR A 2 -7.881 8.700 -3.706 1.00 0.00 C ATOM 27 CD2 TYR A 2 -8.853 7.076 -5.156 1.00 0.00 C ATOM 28 CE1 TYR A 2 -9.093 9.359 -3.626 1.00 0.00 C ATOM 29 CE2 TYR A 2 -10.060 7.730 -5.081 1.00 0.00 C ATOM 30 CZ TYR A 2 -10.180 8.871 -4.315 1.00 0.00 C ATOM 31 OH TYR A 2 -11.390 9.525 -4.237 1.00 0.00 O ATOM 0 H TYR A 2 -4.780 7.707 -2.848 1.00 0.00 H new ATOM 0 HA TYR A 2 -6.953 5.780 -2.761 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.631 7.550 -4.788 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -6.446 6.116 -5.380 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -7.029 9.086 -3.165 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -8.768 6.182 -5.756 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.187 10.252 -3.026 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -10.914 7.350 -5.622 1.00 0.00 H new ATOM 0 HH TYR A 2 -12.053 9.052 -4.782 1.00 0.00 H new ATOM 41 N LYS A 3 -5.917 3.697 -3.674 1.00 0.00 N ATOM 42 CA LYS A 3 -5.266 2.428 -3.982 1.00 0.00 C ATOM 43 C LYS A 3 -4.506 2.505 -5.304 1.00 0.00 C ATOM 44 O LYS A 3 -3.509 1.811 -5.499 1.00 0.00 O ATOM 45 CB LYS A 3 -6.301 1.301 -4.040 1.00 0.00 C ATOM 46 CG LYS A 3 -5.722 -0.072 -3.746 1.00 0.00 C ATOM 47 CD LYS A 3 -5.539 -0.886 -5.018 1.00 0.00 C ATOM 48 CE LYS A 3 -6.694 -1.850 -5.233 1.00 0.00 C ATOM 49 NZ LYS A 3 -8.015 -1.179 -5.076 1.00 0.00 N ATOM 0 H LYS A 3 -6.923 3.628 -3.521 1.00 0.00 H new ATOM 0 HA LYS A 3 -4.550 2.217 -3.188 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -7.096 1.512 -3.324 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.758 1.289 -5.030 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.762 0.038 -3.242 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.381 -0.607 -3.063 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.460 -0.214 -5.873 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.604 -1.443 -4.963 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.624 -2.284 -6.230 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -6.618 -2.672 -4.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.767 -1.896 -5.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -8.023 -0.630 -4.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -8.178 -0.541 -5.881 1.00 0.00 H new ATOM 63 N LYS A 4 -4.987 3.351 -6.209 1.00 0.00 N ATOM 64 CA LYS A 4 -4.352 3.518 -7.512 1.00 0.00 C ATOM 65 C LYS A 4 -2.899 3.961 -7.365 1.00 0.00 C ATOM 66 O LYS A 4 -2.069 3.696 -8.234 1.00 0.00 O ATOM 67 CB LYS A 4 -5.124 4.538 -8.351 1.00 0.00 C ATOM 68 CG LYS A 4 -4.622 4.656 -9.782 1.00 0.00 C ATOM 69 CD LYS A 4 -3.810 5.924 -9.987 1.00 0.00 C ATOM 70 CE LYS A 4 -4.139 6.589 -11.315 1.00 0.00 C ATOM 71 NZ LYS A 4 -3.688 5.769 -12.472 1.00 0.00 N ATOM 0 H LYS A 4 -5.813 3.931 -6.065 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.366 2.552 -8.017 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.178 4.260 -8.367 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -5.059 5.514 -7.871 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.010 3.788 -10.026 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.470 4.651 -10.467 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.008 6.620 -9.172 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.747 5.686 -9.952 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.215 6.752 -11.383 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.664 7.569 -11.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.930 6.256 -13.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.658 5.634 -12.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.160 4.843 -12.446 1.00 0.00 H new ATOM 85 N ASP A 5 -2.597 4.636 -6.259 1.00 0.00 N ATOM 86 CA ASP A 5 -1.244 5.115 -6.003 1.00 0.00 C ATOM 87 C ASP A 5 -0.384 4.018 -5.382 1.00 0.00 C ATOM 88 O ASP A 5 0.752 3.795 -5.801 1.00 0.00 O ATOM 89 CB ASP A 5 -1.278 6.336 -5.082 1.00 0.00 C ATOM 90 CG ASP A 5 0.011 7.132 -5.131 1.00 0.00 C ATOM 91 OD1 ASP A 5 1.088 6.532 -4.936 1.00 0.00 O ATOM 92 OD2 ASP A 5 -0.057 8.357 -5.365 1.00 0.00 O ATOM 0 H ASP A 5 -3.271 4.863 -5.527 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.801 5.400 -6.957 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.110 6.980 -5.367 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.462 6.011 -4.058 1.00 0.00 H new ATOM 97 N VAL A 6 -0.931 3.339 -4.378 1.00 0.00 N ATOM 98 CA VAL A 6 -0.223 2.272 -3.696 1.00 0.00 C ATOM 99 C VAL A 6 0.295 1.228 -4.682 1.00 0.00 C ATOM 100 O VAL A 6 1.487 0.926 -4.712 1.00 0.00 O ATOM 101 CB VAL A 6 -1.129 1.581 -2.661 1.00 0.00 C ATOM 102 CG1 VAL A 6 -0.292 0.777 -1.696 1.00 0.00 C ATOM 103 CG2 VAL A 6 -1.979 2.596 -1.909 1.00 0.00 C ATOM 0 H VAL A 6 -1.870 3.514 -4.020 1.00 0.00 H new ATOM 0 HA VAL A 6 0.625 2.729 -3.186 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.803 0.909 -3.192 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.942 0.292 -0.968 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.268 0.019 -2.244 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.403 1.438 -1.179 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.608 2.078 -1.185 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.330 3.299 -1.388 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.608 3.138 -2.615 1.00 0.00 H new ATOM 113 N ILE A 7 -0.611 0.680 -5.485 1.00 0.00 N ATOM 114 CA ILE A 7 -0.248 -0.331 -6.472 1.00 0.00 C ATOM 115 C ILE A 7 0.841 0.184 -7.412 1.00 0.00 C ATOM 116 O ILE A 7 1.625 -0.595 -7.954 1.00 0.00 O ATOM 117 CB ILE A 7 -1.476 -0.775 -7.296 1.00 0.00 C ATOM 118 CG1 ILE A 7 -2.453 -1.551 -6.409 1.00 0.00 C ATOM 119 CG2 ILE A 7 -1.049 -1.620 -8.490 1.00 0.00 C ATOM 120 CD1 ILE A 7 -3.653 -2.097 -7.154 1.00 0.00 C ATOM 0 H ILE A 7 -1.603 0.919 -5.472 1.00 0.00 H new ATOM 0 HA ILE A 7 0.136 -1.192 -5.925 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.979 0.115 -7.675 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.923 -2.378 -5.937 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.800 -0.898 -5.609 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.930 -1.922 -9.056 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.388 -1.036 -9.131 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.523 -2.507 -8.138 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.299 -2.634 -6.459 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -4.208 -1.273 -7.603 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.317 -2.777 -7.937 1.00 0.00 H new ATOM 132 N ASP A 8 0.886 1.498 -7.598 1.00 0.00 N ATOM 133 CA ASP A 8 1.882 2.112 -8.466 1.00 0.00 C ATOM 134 C ASP A 8 3.227 2.199 -7.756 1.00 0.00 C ATOM 135 O ASP A 8 4.281 2.178 -8.390 1.00 0.00 O ATOM 136 CB ASP A 8 1.423 3.506 -8.900 1.00 0.00 C ATOM 137 CG ASP A 8 1.497 3.698 -10.401 1.00 0.00 C ATOM 138 OD1 ASP A 8 0.880 2.895 -11.132 1.00 0.00 O ATOM 139 OD2 ASP A 8 2.171 4.650 -10.847 1.00 0.00 O ATOM 0 H ASP A 8 0.244 2.158 -7.159 1.00 0.00 H new ATOM 0 HA ASP A 8 1.997 1.489 -9.353 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.398 3.668 -8.566 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.041 4.258 -8.409 1.00 0.00 H new ATOM 144 N HIS A 9 3.179 2.294 -6.430 1.00 0.00 N ATOM 145 CA HIS A 9 4.388 2.380 -5.627 1.00 0.00 C ATOM 146 C HIS A 9 4.930 0.986 -5.318 1.00 0.00 C ATOM 147 O HIS A 9 6.136 0.798 -5.157 1.00 0.00 O ATOM 148 CB HIS A 9 4.106 3.142 -4.327 1.00 0.00 C ATOM 149 CG HIS A 9 5.201 3.038 -3.309 1.00 0.00 C ATOM 150 ND1 HIS A 9 6.008 4.100 -2.956 1.00 0.00 N ATOM 151 CD2 HIS A 9 5.620 1.988 -2.563 1.00 0.00 C ATOM 152 CE1 HIS A 9 6.875 3.707 -2.039 1.00 0.00 C ATOM 153 NE2 HIS A 9 6.660 2.430 -1.783 1.00 0.00 N ATOM 0 H HIS A 9 2.313 2.313 -5.891 1.00 0.00 H new ATOM 0 HA HIS A 9 5.143 2.923 -6.196 1.00 0.00 H new ATOM 0 HB2 HIS A 9 3.942 4.193 -4.563 1.00 0.00 H new ATOM 0 HB3 HIS A 9 3.181 2.765 -3.890 1.00 0.00 H new ATOM 0 HD1 HIS A 9 5.945 5.042 -3.343 1.00 0.00 H new ATOM 0 HD2 HIS A 9 5.212 0.988 -2.579 1.00 0.00 H new ATOM 0 HE1 HIS A 9 7.631 4.325 -1.578 1.00 0.00 H new ATOM 162 N PHE A 10 4.027 0.014 -5.233 1.00 0.00 N ATOM 163 CA PHE A 10 4.409 -1.362 -4.939 1.00 0.00 C ATOM 164 C PHE A 10 4.552 -2.178 -6.220 1.00 0.00 C ATOM 165 O PHE A 10 5.321 -3.138 -6.272 1.00 0.00 O ATOM 166 CB PHE A 10 3.369 -2.010 -4.026 1.00 0.00 C ATOM 167 CG PHE A 10 3.488 -1.582 -2.594 1.00 0.00 C ATOM 168 CD1 PHE A 10 4.367 -2.223 -1.738 1.00 0.00 C ATOM 169 CD2 PHE A 10 2.723 -0.536 -2.103 1.00 0.00 C ATOM 170 CE1 PHE A 10 4.483 -1.830 -0.418 1.00 0.00 C ATOM 171 CE2 PHE A 10 2.832 -0.138 -0.785 1.00 0.00 C ATOM 172 CZ PHE A 10 3.715 -0.785 0.059 1.00 0.00 C ATOM 0 H PHE A 10 3.025 0.154 -5.364 1.00 0.00 H new ATOM 0 HA PHE A 10 5.375 -1.345 -4.434 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.372 -1.763 -4.390 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.470 -3.094 -4.084 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.970 -3.040 -2.106 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.033 -0.026 -2.759 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.173 -2.339 0.239 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.228 0.677 -0.414 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.804 -0.474 1.089 1.00 0.00 H new ATOM 182 N GLY A 11 3.803 -1.796 -7.249 1.00 0.00 N ATOM 183 CA GLY A 11 3.859 -2.508 -8.512 1.00 0.00 C ATOM 184 C GLY A 11 2.874 -3.660 -8.560 1.00 0.00 C ATOM 185 O GLY A 11 2.074 -3.765 -9.491 1.00 0.00 O ATOM 0 H GLY A 11 3.158 -1.006 -7.231 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.648 -1.816 -9.328 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.869 -2.888 -8.670 1.00 0.00 H new ATOM 189 N THR A 12 2.928 -4.519 -7.548 1.00 0.00 N ATOM 190 CA THR A 12 2.032 -5.666 -7.465 1.00 0.00 C ATOM 191 C THR A 12 1.436 -5.779 -6.066 1.00 0.00 C ATOM 192 O THR A 12 2.117 -5.535 -5.071 1.00 0.00 O ATOM 193 CB THR A 12 2.780 -6.953 -7.821 1.00 0.00 C ATOM 194 OG1 THR A 12 4.051 -6.983 -7.196 1.00 0.00 O ATOM 195 CG2 THR A 12 2.995 -7.129 -9.309 1.00 0.00 C ATOM 0 H THR A 12 3.585 -4.442 -6.772 1.00 0.00 H new ATOM 0 HA THR A 12 1.222 -5.520 -8.179 1.00 0.00 H new ATOM 0 HB THR A 12 2.145 -7.764 -7.464 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.513 -7.814 -7.434 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.531 -8.061 -9.492 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.030 -7.160 -9.815 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.579 -6.293 -9.694 1.00 0.00 H new ATOM 203 N GLN A 13 0.161 -6.146 -5.996 1.00 0.00 N ATOM 204 CA GLN A 13 -0.528 -6.286 -4.717 1.00 0.00 C ATOM 205 C GLN A 13 0.278 -7.153 -3.750 1.00 0.00 C ATOM 206 O GLN A 13 0.463 -6.794 -2.585 1.00 0.00 O ATOM 207 CB GLN A 13 -1.921 -6.888 -4.921 1.00 0.00 C ATOM 208 CG GLN A 13 -1.953 -8.031 -5.926 1.00 0.00 C ATOM 209 CD GLN A 13 -2.937 -7.791 -7.054 1.00 0.00 C ATOM 210 OE1 GLN A 13 -2.610 -7.973 -8.226 1.00 0.00 O ATOM 211 NE2 GLN A 13 -4.149 -7.378 -6.703 1.00 0.00 N ATOM 0 H GLN A 13 -0.417 -6.352 -6.810 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.631 -5.291 -4.283 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -2.295 -7.248 -3.963 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.601 -6.104 -5.254 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -0.956 -8.171 -6.343 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.215 -8.955 -5.411 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -4.376 -7.241 -5.718 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -4.854 -7.198 -7.418 1.00 0.00 H new ATOM 220 N ARG A 14 0.756 -8.293 -4.240 1.00 0.00 N ATOM 221 CA ARG A 14 1.543 -9.215 -3.424 1.00 0.00 C ATOM 222 C ARG A 14 2.630 -8.478 -2.646 1.00 0.00 C ATOM 223 O ARG A 14 2.980 -8.865 -1.532 1.00 0.00 O ATOM 224 CB ARG A 14 2.175 -10.293 -4.305 1.00 0.00 C ATOM 225 CG ARG A 14 2.306 -11.643 -3.616 1.00 0.00 C ATOM 226 CD ARG A 14 2.542 -12.760 -4.621 1.00 0.00 C ATOM 227 NE ARG A 14 3.953 -13.121 -4.717 1.00 0.00 N ATOM 228 CZ ARG A 14 4.582 -13.897 -3.838 1.00 0.00 C ATOM 229 NH1 ARG A 14 3.929 -14.395 -2.795 1.00 0.00 N ATOM 230 NH2 ARG A 14 5.867 -14.178 -4.002 1.00 0.00 N ATOM 0 H ARG A 14 0.612 -8.602 -5.201 1.00 0.00 H new ATOM 0 HA ARG A 14 0.869 -9.684 -2.707 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.574 -10.412 -5.207 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.163 -9.959 -4.622 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.131 -11.611 -2.905 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.401 -11.851 -3.045 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.963 -13.637 -4.331 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.180 -12.448 -5.601 1.00 0.00 H new ATOM 0 HE ARG A 14 4.489 -12.757 -5.505 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.940 -14.183 -2.664 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.416 -14.989 -2.124 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.374 -13.799 -4.802 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.349 -14.773 -3.328 1.00 0.00 H new ATOM 244 N ALA A 15 3.159 -7.415 -3.241 1.00 0.00 N ATOM 245 CA ALA A 15 4.205 -6.626 -2.601 1.00 0.00 C ATOM 246 C ALA A 15 3.680 -5.934 -1.348 1.00 0.00 C ATOM 247 O ALA A 15 4.279 -6.030 -0.277 1.00 0.00 O ATOM 248 CB ALA A 15 4.767 -5.603 -3.580 1.00 0.00 C ATOM 0 H ALA A 15 2.882 -7.080 -4.164 1.00 0.00 H new ATOM 0 HA ALA A 15 5.006 -7.302 -2.301 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.547 -5.020 -3.090 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.188 -6.118 -4.443 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.969 -4.937 -3.908 1.00 0.00 H new ATOM 254 N VAL A 16 2.558 -5.237 -1.489 1.00 0.00 N ATOM 255 CA VAL A 16 1.950 -4.528 -0.370 1.00 0.00 C ATOM 256 C VAL A 16 1.591 -5.493 0.755 1.00 0.00 C ATOM 257 O VAL A 16 1.797 -5.197 1.931 1.00 0.00 O ATOM 258 CB VAL A 16 0.680 -3.753 -0.789 1.00 0.00 C ATOM 259 CG1 VAL A 16 0.591 -2.451 -0.019 1.00 0.00 C ATOM 260 CG2 VAL A 16 0.655 -3.482 -2.288 1.00 0.00 C ATOM 0 H VAL A 16 2.050 -5.148 -2.369 1.00 0.00 H new ATOM 0 HA VAL A 16 2.693 -3.811 -0.020 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.184 -4.373 -0.552 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.307 -1.911 -0.320 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.546 -2.662 1.049 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.469 -1.842 -0.232 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.253 -2.936 -2.544 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.526 -2.888 -2.565 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.674 -4.428 -2.829 1.00 0.00 H new ATOM 270 N ALA A 17 1.050 -6.650 0.383 1.00 0.00 N ATOM 271 CA ALA A 17 0.659 -7.661 1.361 1.00 0.00 C ATOM 272 C ALA A 17 1.846 -8.081 2.221 1.00 0.00 C ATOM 273 O ALA A 17 1.688 -8.403 3.400 1.00 0.00 O ATOM 274 CB ALA A 17 0.060 -8.868 0.658 1.00 0.00 C ATOM 0 H ALA A 17 0.873 -6.911 -0.587 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.094 -7.225 2.018 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.227 -9.615 1.398 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.820 -8.560 0.093 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.797 -9.296 -0.022 1.00 0.00 H new ATOM 280 N LYS A 18 3.033 -8.078 1.625 1.00 0.00 N ATOM 281 CA LYS A 18 4.247 -8.460 2.338 1.00 0.00 C ATOM 282 C LYS A 18 4.742 -7.319 3.221 1.00 0.00 C ATOM 283 O LYS A 18 5.351 -7.549 4.267 1.00 0.00 O ATOM 284 CB LYS A 18 5.341 -8.864 1.347 1.00 0.00 C ATOM 285 CG LYS A 18 6.305 -9.903 1.895 1.00 0.00 C ATOM 286 CD LYS A 18 7.512 -10.076 0.986 1.00 0.00 C ATOM 287 CE LYS A 18 7.135 -10.762 -0.316 1.00 0.00 C ATOM 288 NZ LYS A 18 6.983 -12.234 -0.146 1.00 0.00 N ATOM 0 H LYS A 18 3.181 -7.816 0.651 1.00 0.00 H new ATOM 0 HA LYS A 18 4.010 -9.312 2.975 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.874 -9.255 0.443 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.903 -7.976 1.057 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.637 -9.605 2.890 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.790 -10.857 2.004 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.950 -9.101 0.771 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.275 -10.662 1.500 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.202 -10.342 -0.690 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.899 -10.560 -1.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.726 -12.664 -1.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.881 -12.640 0.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.236 -12.428 0.551 1.00 0.00 H new ATOM 302 N ALA A 19 4.476 -6.089 2.795 1.00 0.00 N ATOM 303 CA ALA A 19 4.893 -4.912 3.546 1.00 0.00 C ATOM 304 C ALA A 19 4.022 -4.712 4.781 1.00 0.00 C ATOM 305 O ALA A 19 4.528 -4.498 5.883 1.00 0.00 O ATOM 306 CB ALA A 19 4.852 -3.676 2.657 1.00 0.00 C ATOM 0 H ALA A 19 3.973 -5.882 1.932 1.00 0.00 H new ATOM 0 HA ALA A 19 5.918 -5.068 3.881 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.166 -2.804 3.231 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.524 -3.814 1.810 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.836 -3.524 2.292 1.00 0.00 H new ATOM 312 N LEU A 20 2.708 -4.782 4.591 1.00 0.00 N ATOM 313 CA LEU A 20 1.765 -4.607 5.689 1.00 0.00 C ATOM 314 C LEU A 20 1.638 -5.890 6.506 1.00 0.00 C ATOM 315 O LEU A 20 1.433 -5.848 7.718 1.00 0.00 O ATOM 316 CB LEU A 20 0.394 -4.193 5.152 1.00 0.00 C ATOM 317 CG LEU A 20 0.419 -3.083 4.101 1.00 0.00 C ATOM 318 CD1 LEU A 20 -0.822 -3.150 3.225 1.00 0.00 C ATOM 319 CD2 LEU A 20 0.531 -1.721 4.768 1.00 0.00 C ATOM 0 H LEU A 20 2.272 -4.959 3.686 1.00 0.00 H new ATOM 0 HA LEU A 20 2.145 -3.819 6.339 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.090 -5.069 4.721 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.224 -3.866 5.989 1.00 0.00 H new ATOM 0 HG LEU A 20 1.294 -3.228 3.467 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.787 -2.352 2.483 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.859 -4.115 2.719 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.711 -3.031 3.844 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.547 -0.943 4.005 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.324 -1.567 5.426 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.450 -1.676 5.352 1.00 0.00 H new ATOM 331 N GLY A 21 1.763 -7.029 5.832 1.00 0.00 N ATOM 332 CA GLY A 21 1.658 -8.308 6.511 1.00 0.00 C ATOM 333 C GLY A 21 0.281 -8.927 6.373 1.00 0.00 C ATOM 334 O GLY A 21 -0.156 -9.685 7.239 1.00 0.00 O ATOM 0 H GLY A 21 1.935 -7.089 4.828 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.403 -8.993 6.106 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.889 -8.175 7.568 1.00 0.00 H new ATOM 338 N ILE A 22 -0.405 -8.603 5.281 1.00 0.00 N ATOM 339 CA ILE A 22 -1.741 -9.132 5.033 1.00 0.00 C ATOM 340 C ILE A 22 -1.748 -10.054 3.820 1.00 0.00 C ATOM 341 O ILE A 22 -0.716 -10.269 3.184 1.00 0.00 O ATOM 342 CB ILE A 22 -2.760 -8.001 4.810 1.00 0.00 C ATOM 343 CG1 ILE A 22 -2.314 -7.102 3.655 1.00 0.00 C ATOM 344 CG2 ILE A 22 -2.938 -7.187 6.082 1.00 0.00 C ATOM 345 CD1 ILE A 22 -3.377 -6.124 3.204 1.00 0.00 C ATOM 0 H ILE A 22 -0.058 -7.977 4.554 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.028 -9.698 5.919 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.720 -8.446 4.550 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.427 -6.547 3.959 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.025 -7.727 2.810 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.662 -6.391 5.906 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.298 -7.835 6.881 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -1.982 -6.750 6.371 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.991 -5.520 2.383 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.257 -6.672 2.868 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.650 -5.474 4.035 1.00 0.00 H new ATOM 357 N SER A 23 -2.919 -10.597 3.502 1.00 0.00 N ATOM 358 CA SER A 23 -3.061 -11.496 2.363 1.00 0.00 C ATOM 359 C SER A 23 -3.167 -10.711 1.060 1.00 0.00 C ATOM 360 O SER A 23 -3.667 -9.585 1.041 1.00 0.00 O ATOM 361 CB SER A 23 -4.295 -12.384 2.538 1.00 0.00 C ATOM 362 OG SER A 23 -4.228 -13.118 3.750 1.00 0.00 O ATOM 0 H SER A 23 -3.783 -10.430 4.017 1.00 0.00 H new ATOM 0 HA SER A 23 -2.172 -12.125 2.316 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.194 -11.768 2.532 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.374 -13.072 1.696 1.00 0.00 H new ATOM 0 HG SER A 23 -5.029 -13.676 3.839 1.00 0.00 H new ATOM 368 N ASP A 24 -2.694 -11.310 -0.026 1.00 0.00 N ATOM 369 CA ASP A 24 -2.736 -10.666 -1.334 1.00 0.00 C ATOM 370 C ASP A 24 -4.173 -10.357 -1.742 1.00 0.00 C ATOM 371 O ASP A 24 -4.435 -9.376 -2.437 1.00 0.00 O ATOM 372 CB ASP A 24 -2.075 -11.556 -2.387 1.00 0.00 C ATOM 373 CG ASP A 24 -2.704 -12.933 -2.458 1.00 0.00 C ATOM 374 OD1 ASP A 24 -3.008 -13.503 -1.388 1.00 0.00 O ATOM 375 OD2 ASP A 24 -2.891 -13.444 -3.582 1.00 0.00 O ATOM 0 H ASP A 24 -2.277 -12.241 -0.027 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.186 -9.727 -1.266 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.148 -11.075 -3.363 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.014 -11.656 -2.160 1.00 0.00 H new ATOM 380 N ALA A 25 -5.101 -11.202 -1.305 1.00 0.00 N ATOM 381 CA ALA A 25 -6.512 -11.019 -1.623 1.00 0.00 C ATOM 382 C ALA A 25 -7.045 -9.723 -1.026 1.00 0.00 C ATOM 383 O ALA A 25 -7.793 -8.990 -1.675 1.00 0.00 O ATOM 384 CB ALA A 25 -7.323 -12.206 -1.124 1.00 0.00 C ATOM 0 H ALA A 25 -4.901 -12.020 -0.730 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.610 -10.956 -2.707 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.375 -12.056 -1.368 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.966 -13.118 -1.603 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.210 -12.295 -0.044 1.00 0.00 H new ATOM 390 N ALA A 26 -6.657 -9.445 0.214 1.00 0.00 N ATOM 391 CA ALA A 26 -7.097 -8.234 0.899 1.00 0.00 C ATOM 392 C ALA A 26 -6.667 -6.987 0.136 1.00 0.00 C ATOM 393 O ALA A 26 -7.387 -5.989 0.102 1.00 0.00 O ATOM 394 CB ALA A 26 -6.547 -8.203 2.317 1.00 0.00 C ATOM 0 H ALA A 26 -6.039 -10.041 0.765 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.186 -8.244 0.943 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -6.882 -7.295 2.818 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.906 -9.074 2.866 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.458 -8.219 2.285 1.00 0.00 H new ATOM 400 N VAL A 27 -5.489 -7.050 -0.475 1.00 0.00 N ATOM 401 CA VAL A 27 -4.963 -5.925 -1.239 1.00 0.00 C ATOM 402 C VAL A 27 -5.812 -5.659 -2.478 1.00 0.00 C ATOM 403 O VAL A 27 -6.232 -4.529 -2.724 1.00 0.00 O ATOM 404 CB VAL A 27 -3.504 -6.172 -1.670 1.00 0.00 C ATOM 405 CG1 VAL A 27 -2.931 -4.942 -2.357 1.00 0.00 C ATOM 406 CG2 VAL A 27 -2.655 -6.567 -0.471 1.00 0.00 C ATOM 0 H VAL A 27 -4.880 -7.868 -0.456 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.997 -5.053 -0.585 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.490 -6.995 -2.385 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.900 -5.138 -2.653 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.525 -4.709 -3.241 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.957 -4.096 -1.670 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.628 -6.738 -0.793 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.675 -5.767 0.269 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.053 -7.480 -0.028 1.00 0.00 H new ATOM 416 N SER A 28 -6.062 -6.708 -3.254 1.00 0.00 N ATOM 417 CA SER A 28 -6.863 -6.587 -4.466 1.00 0.00 C ATOM 418 C SER A 28 -8.300 -6.199 -4.133 1.00 0.00 C ATOM 419 O SER A 28 -8.968 -5.522 -4.914 1.00 0.00 O ATOM 420 CB SER A 28 -6.845 -7.902 -5.250 1.00 0.00 C ATOM 421 OG SER A 28 -6.850 -7.664 -6.646 1.00 0.00 O ATOM 0 H SER A 28 -5.722 -7.651 -3.065 1.00 0.00 H new ATOM 0 HA SER A 28 -6.427 -5.800 -5.081 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.960 -8.478 -4.979 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.712 -8.503 -4.977 1.00 0.00 H new ATOM 0 HG SER A 28 -6.837 -8.520 -7.124 1.00 0.00 H new ATOM 427 N GLN A 29 -8.769 -6.634 -2.968 1.00 0.00 N ATOM 428 CA GLN A 29 -10.120 -6.333 -2.528 1.00 0.00 C ATOM 429 C GLN A 29 -10.290 -4.843 -2.237 1.00 0.00 C ATOM 430 O GLN A 29 -11.410 -4.333 -2.199 1.00 0.00 O ATOM 431 CB GLN A 29 -10.470 -7.151 -1.282 1.00 0.00 C ATOM 432 CG GLN A 29 -11.830 -7.828 -1.357 1.00 0.00 C ATOM 433 CD GLN A 29 -11.960 -8.985 -0.385 1.00 0.00 C ATOM 434 OE1 GLN A 29 -12.280 -10.105 -0.775 1.00 0.00 O ATOM 435 NE2 GLN A 29 -11.700 -8.719 0.890 1.00 0.00 N ATOM 0 H GLN A 29 -8.229 -7.198 -2.312 1.00 0.00 H new ATOM 0 HA GLN A 29 -10.800 -6.602 -3.336 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -9.704 -7.911 -1.130 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -10.447 -6.497 -0.410 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.609 -7.094 -1.149 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.996 -8.190 -2.372 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -11.438 -7.774 1.171 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.763 -9.460 1.589 1.00 0.00 H new ATOM 444 N TRP A 30 -9.178 -4.147 -2.033 1.00 0.00 N ATOM 445 CA TRP A 30 -9.208 -2.717 -1.745 1.00 0.00 C ATOM 446 C TRP A 30 -10.030 -1.963 -2.784 1.00 0.00 C ATOM 447 O TRP A 30 -10.080 -2.353 -3.951 1.00 0.00 O ATOM 448 CB TRP A 30 -7.786 -2.151 -1.709 1.00 0.00 C ATOM 449 CG TRP A 30 -7.031 -2.496 -0.461 1.00 0.00 C ATOM 450 CD1 TRP A 30 -7.549 -2.974 0.710 1.00 0.00 C ATOM 451 CD2 TRP A 30 -5.618 -2.384 -0.259 1.00 0.00 C ATOM 452 NE1 TRP A 30 -6.542 -3.167 1.625 1.00 0.00 N ATOM 453 CE2 TRP A 30 -5.348 -2.812 1.055 1.00 0.00 C ATOM 454 CE3 TRP A 30 -4.555 -1.964 -1.063 1.00 0.00 C ATOM 455 CZ2 TRP A 30 -4.058 -2.833 1.581 1.00 0.00 C ATOM 456 CZ3 TRP A 30 -3.275 -1.983 -0.539 1.00 0.00 C ATOM 457 CH2 TRP A 30 -3.036 -2.416 0.771 1.00 0.00 C ATOM 0 H TRP A 30 -8.242 -4.550 -2.062 1.00 0.00 H new ATOM 0 HA TRP A 30 -9.676 -2.585 -0.769 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -7.234 -2.524 -2.572 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -7.834 -1.066 -1.806 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -8.596 -3.171 0.890 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.664 -3.518 2.575 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.730 -1.631 -2.075 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.871 -3.166 2.591 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -2.446 -1.658 -1.150 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.025 -2.421 1.150 1.00 0.00 H new ATOM 468 N LYS A 31 -10.660 -0.879 -2.354 1.00 0.00 N ATOM 469 CA LYS A 31 -11.480 -0.066 -3.248 1.00 0.00 C ATOM 470 C LYS A 31 -10.670 1.114 -3.784 1.00 0.00 C ATOM 471 O LYS A 31 -9.451 1.122 -3.702 1.00 0.00 O ATOM 472 CB LYS A 31 -12.730 0.436 -2.515 1.00 0.00 C ATOM 473 CG LYS A 31 -13.430 -0.642 -1.707 1.00 0.00 C ATOM 474 CD LYS A 31 -14.940 -0.544 -1.843 1.00 0.00 C ATOM 475 CE LYS A 31 -15.650 -0.994 -0.573 1.00 0.00 C ATOM 476 NZ LYS A 31 -17.130 -1.000 -0.733 1.00 0.00 N ATOM 0 H LYS A 31 -10.621 -0.540 -1.393 1.00 0.00 H new ATOM 0 HA LYS A 31 -11.794 -0.684 -4.089 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -12.449 1.253 -1.850 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -13.430 0.845 -3.244 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -13.096 -1.624 -2.042 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -13.151 -0.551 -0.657 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -15.219 0.485 -2.071 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -15.270 -1.157 -2.681 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -15.311 -1.994 -0.303 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -15.377 -0.332 0.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -17.574 -1.312 0.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -17.458 -0.041 -0.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -17.394 -1.651 -1.500 1.00 0.00 H new ATOM 490 N GLU A 32 -11.370 2.107 -4.334 1.00 0.00 N ATOM 491 CA GLU A 32 -10.710 3.289 -4.882 1.00 0.00 C ATOM 492 C GLU A 32 -9.737 3.888 -3.871 1.00 0.00 C ATOM 493 O GLU A 32 -8.734 4.494 -4.246 1.00 0.00 O ATOM 494 CB GLU A 32 -11.750 4.335 -5.292 1.00 0.00 C ATOM 495 CG GLU A 32 -12.060 4.329 -6.777 1.00 0.00 C ATOM 496 CD GLU A 32 -12.890 5.526 -7.203 1.00 0.00 C ATOM 497 OE1 GLU A 32 -12.860 6.554 -6.495 1.00 0.00 O ATOM 498 OE2 GLU A 32 -13.570 5.434 -8.245 1.00 0.00 O ATOM 0 H GLU A 32 -12.387 2.116 -4.411 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.145 2.984 -5.763 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -12.671 4.158 -4.736 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -11.391 5.324 -5.008 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -11.126 4.320 -7.340 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -12.594 3.413 -7.030 1.00 0.00 H new ATOM 505 N VAL A 33 -10.030 3.712 -2.588 1.00 0.00 N ATOM 506 CA VAL A 33 -9.190 4.231 -1.525 1.00 0.00 C ATOM 507 C VAL A 33 -8.813 3.128 -0.540 1.00 0.00 C ATOM 508 O VAL A 33 -9.654 2.314 -0.157 1.00 0.00 O ATOM 509 CB VAL A 33 -9.883 5.376 -0.759 1.00 0.00 C ATOM 510 CG1 VAL A 33 -8.907 6.047 0.199 1.00 0.00 C ATOM 511 CG2 VAL A 33 -10.470 6.389 -1.731 1.00 0.00 C ATOM 0 H VAL A 33 -10.854 3.207 -2.260 1.00 0.00 H new ATOM 0 HA VAL A 33 -8.288 4.621 -1.997 1.00 0.00 H new ATOM 0 HB VAL A 33 -10.699 4.955 -0.172 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -9.414 6.852 0.730 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -8.540 5.314 0.917 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -8.068 6.456 -0.364 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -10.955 7.190 -1.173 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -9.673 6.807 -2.347 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -11.203 5.897 -2.371 1.00 0.00 H new ATOM 521 N ILE A 34 -7.545 3.102 -0.135 1.00 0.00 N ATOM 522 CA ILE A 34 -7.068 2.090 0.803 1.00 0.00 C ATOM 523 C ILE A 34 -7.634 2.322 2.201 1.00 0.00 C ATOM 524 O ILE A 34 -7.951 3.451 2.574 1.00 0.00 O ATOM 525 CB ILE A 34 -5.528 2.063 0.885 1.00 0.00 C ATOM 526 CG1 ILE A 34 -4.966 3.483 0.989 1.00 0.00 C ATOM 527 CG2 ILE A 34 -4.943 1.344 -0.319 1.00 0.00 C ATOM 528 CD1 ILE A 34 -3.540 3.533 1.490 1.00 0.00 C ATOM 0 H ILE A 34 -6.834 3.766 -0.440 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.417 1.130 0.424 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.243 1.517 1.784 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.015 3.957 0.009 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.598 4.067 1.658 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.856 1.335 -0.244 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.314 0.319 -0.346 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.239 1.862 -1.231 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.207 4.570 1.538 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.488 3.088 2.484 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.896 2.977 0.809 1.00 0.00 H new ATOM 540 N PRO A 35 -7.772 1.246 2.997 1.00 0.00 N ATOM 541 CA PRO A 35 -8.303 1.333 4.361 1.00 0.00 C ATOM 542 C PRO A 35 -7.586 2.385 5.199 1.00 0.00 C ATOM 543 O PRO A 35 -6.725 3.109 4.700 1.00 0.00 O ATOM 544 CB PRO A 35 -8.052 -0.066 4.929 1.00 0.00 C ATOM 545 CG PRO A 35 -8.023 -0.957 3.737 1.00 0.00 C ATOM 546 CD PRO A 35 -7.420 -0.140 2.629 1.00 0.00 C ATOM 0 HA PRO A 35 -9.351 1.631 4.371 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -7.111 -0.108 5.478 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -8.839 -0.359 5.623 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -7.430 -1.851 3.931 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -9.027 -1.292 3.474 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -6.340 -0.278 2.569 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -7.831 -0.415 1.657 1.00 0.00 H new ATOM 554 N GLU A 36 -7.952 2.469 6.474 1.00 0.00 N ATOM 555 CA GLU A 36 -7.346 3.435 7.383 1.00 0.00 C ATOM 556 C GLU A 36 -6.072 2.878 8.011 1.00 0.00 C ATOM 557 O GLU A 36 -5.033 3.537 8.018 1.00 0.00 O ATOM 558 CB GLU A 36 -8.340 3.821 8.480 1.00 0.00 C ATOM 559 CG GLU A 36 -7.869 4.976 9.348 1.00 0.00 C ATOM 560 CD GLU A 36 -7.270 4.510 10.661 1.00 0.00 C ATOM 561 OE1 GLU A 36 -6.439 3.577 10.637 1.00 0.00 O ATOM 562 OE2 GLU A 36 -7.631 5.078 11.713 1.00 0.00 O ATOM 0 H GLU A 36 -8.666 1.879 6.901 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.083 4.321 6.805 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.291 4.088 8.019 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.525 2.953 9.113 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.128 5.559 8.801 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.709 5.640 9.551 1.00 0.00 H new ATOM 569 N LYS A 37 -6.162 1.662 8.543 1.00 0.00 N ATOM 570 CA LYS A 37 -5.015 1.022 9.179 1.00 0.00 C ATOM 571 C LYS A 37 -3.971 0.600 8.152 1.00 0.00 C ATOM 572 O LYS A 37 -2.804 0.401 8.491 1.00 0.00 O ATOM 573 CB LYS A 37 -5.468 -0.195 9.990 1.00 0.00 C ATOM 574 CG LYS A 37 -6.575 0.114 10.986 1.00 0.00 C ATOM 575 CD LYS A 37 -7.019 -1.137 11.728 1.00 0.00 C ATOM 576 CE LYS A 37 -8.386 -0.951 12.364 1.00 0.00 C ATOM 577 NZ LYS A 37 -9.451 -0.750 11.344 1.00 0.00 N ATOM 0 H LYS A 37 -7.014 1.102 8.546 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.558 1.752 9.847 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.813 -0.969 9.305 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -4.611 -0.603 10.527 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.225 0.858 11.701 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.426 0.550 10.463 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -7.050 -1.980 11.037 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.288 -1.383 12.499 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.625 -1.824 12.971 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.360 -0.093 13.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.371 -1.027 11.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.482 0.252 11.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.246 -1.334 10.508 1.00 0.00 H new ATOM 591 N ASP A 38 -4.388 0.465 6.897 1.00 0.00 N ATOM 592 CA ASP A 38 -3.473 0.070 5.836 1.00 0.00 C ATOM 593 C ASP A 38 -2.649 1.266 5.376 1.00 0.00 C ATOM 594 O ASP A 38 -1.429 1.176 5.234 1.00 0.00 O ATOM 595 CB ASP A 38 -4.246 -0.522 4.656 1.00 0.00 C ATOM 596 CG ASP A 38 -4.374 -2.030 4.749 1.00 0.00 C ATOM 597 OD1 ASP A 38 -3.516 -2.659 5.404 1.00 0.00 O ATOM 598 OD2 ASP A 38 -5.331 -2.581 4.167 1.00 0.00 O ATOM 0 H ASP A 38 -5.349 0.623 6.593 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.799 -0.691 6.228 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -5.240 -0.077 4.616 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -3.742 -0.259 3.726 1.00 0.00 H new ATOM 603 N ALA A 39 -3.322 2.390 5.157 1.00 0.00 N ATOM 604 CA ALA A 39 -2.653 3.608 4.724 1.00 0.00 C ATOM 605 C ALA A 39 -1.638 4.071 5.765 1.00 0.00 C ATOM 606 O ALA A 39 -0.667 4.754 5.438 1.00 0.00 O ATOM 607 CB ALA A 39 -3.672 4.704 4.453 1.00 0.00 C ATOM 0 H ALA A 39 -4.331 2.482 5.273 1.00 0.00 H new ATOM 0 HA ALA A 39 -2.117 3.392 3.800 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -3.156 5.608 4.130 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.357 4.378 3.671 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -4.234 4.912 5.364 1.00 0.00 H new ATOM 613 N TYR A 40 -1.868 3.695 7.021 1.00 0.00 N ATOM 614 CA TYR A 40 -0.970 4.075 8.106 1.00 0.00 C ATOM 615 C TYR A 40 0.360 3.334 8.002 1.00 0.00 C ATOM 616 O TYR A 40 1.418 3.953 7.893 1.00 0.00 O ATOM 617 CB TYR A 40 -1.624 3.785 9.459 1.00 0.00 C ATOM 618 CG TYR A 40 -0.748 4.127 10.642 1.00 0.00 C ATOM 619 CD1 TYR A 40 -0.475 5.449 10.969 1.00 0.00 C ATOM 620 CD2 TYR A 40 -0.192 3.128 11.431 1.00 0.00 C ATOM 621 CE1 TYR A 40 0.326 5.766 12.048 1.00 0.00 C ATOM 622 CE2 TYR A 40 0.610 3.436 12.512 1.00 0.00 C ATOM 623 CZ TYR A 40 0.867 4.756 12.818 1.00 0.00 C ATOM 624 OH TYR A 40 1.667 5.067 13.893 1.00 0.00 O ATOM 0 H TYR A 40 -2.666 3.130 7.311 1.00 0.00 H new ATOM 0 HA TYR A 40 -0.774 5.144 8.024 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.554 4.349 9.532 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.887 2.728 9.506 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -0.896 6.242 10.369 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -0.390 2.093 11.195 1.00 0.00 H new ATOM 0 HE1 TYR A 40 0.528 6.799 12.288 1.00 0.00 H new ATOM 0 HE2 TYR A 40 1.034 2.647 13.115 1.00 0.00 H new ATOM 0 HH TYR A 40 1.965 4.241 14.329 1.00 0.00 H new ATOM 634 N ARG A 41 0.297 2.007 8.042 1.00 0.00 N ATOM 635 CA ARG A 41 1.496 1.182 7.958 1.00 0.00 C ATOM 636 C ARG A 41 2.206 1.373 6.619 1.00 0.00 C ATOM 637 O ARG A 41 3.425 1.231 6.528 1.00 0.00 O ATOM 638 CB ARG A 41 1.136 -0.294 8.154 1.00 0.00 C ATOM 639 CG ARG A 41 1.451 -0.817 9.545 1.00 0.00 C ATOM 640 CD ARG A 41 0.251 -0.693 10.472 1.00 0.00 C ATOM 641 NE ARG A 41 0.626 -0.840 11.876 1.00 0.00 N ATOM 642 CZ ARG A 41 0.926 -2.005 12.446 1.00 0.00 C ATOM 643 NH1 ARG A 41 0.898 -3.127 11.735 1.00 0.00 N ATOM 644 NH2 ARG A 41 1.256 -2.050 13.730 1.00 0.00 N ATOM 0 H ARG A 41 -0.572 1.480 8.132 1.00 0.00 H new ATOM 0 HA ARG A 41 2.176 1.495 8.751 1.00 0.00 H new ATOM 0 HB2 ARG A 41 0.073 -0.429 7.956 1.00 0.00 H new ATOM 0 HB3 ARG A 41 1.676 -0.892 7.419 1.00 0.00 H new ATOM 0 HG2 ARG A 41 1.757 -1.861 9.482 1.00 0.00 H new ATOM 0 HG3 ARG A 41 2.292 -0.263 9.961 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.223 0.277 10.323 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.487 -1.452 10.213 1.00 0.00 H new ATOM 0 HE ARG A 41 0.660 -0.000 12.454 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.646 -3.099 10.747 1.00 0.00 H new ATOM 0 HH12 ARG A 41 1.129 -4.017 12.177 1.00 0.00 H new ATOM 0 HH21 ARG A 41 1.280 -1.192 14.281 1.00 0.00 H new ATOM 0 HH22 ARG A 41 1.486 -2.943 14.167 1.00 0.00 H new ATOM 658 N LEU A 42 1.436 1.689 5.583 1.00 0.00 N ATOM 659 CA LEU A 42 1.992 1.894 4.250 1.00 0.00 C ATOM 660 C LEU A 42 3.096 2.949 4.265 1.00 0.00 C ATOM 661 O LEU A 42 4.096 2.824 3.558 1.00 0.00 O ATOM 662 CB LEU A 42 0.890 2.312 3.274 1.00 0.00 C ATOM 663 CG LEU A 42 0.032 1.165 2.736 1.00 0.00 C ATOM 664 CD1 LEU A 42 -1.300 1.691 2.225 1.00 0.00 C ATOM 665 CD2 LEU A 42 0.773 0.418 1.635 1.00 0.00 C ATOM 0 H LEU A 42 0.425 1.809 5.641 1.00 0.00 H new ATOM 0 HA LEU A 42 2.426 0.949 3.922 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.238 3.030 3.771 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.349 2.828 2.431 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.165 0.468 3.551 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.897 0.862 1.846 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.834 2.181 3.039 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.125 2.408 1.423 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.149 -0.395 1.263 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.000 1.104 0.819 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.701 0.009 2.034 1.00 0.00 H new ATOM 677 N GLU A 43 2.905 3.986 5.071 1.00 0.00 N ATOM 678 CA GLU A 43 3.882 5.065 5.174 1.00 0.00 C ATOM 679 C GLU A 43 5.186 4.575 5.799 1.00 0.00 C ATOM 680 O GLU A 43 6.243 5.172 5.596 1.00 0.00 O ATOM 681 CB GLU A 43 3.310 6.218 6.003 1.00 0.00 C ATOM 682 CG GLU A 43 4.252 7.404 6.127 1.00 0.00 C ATOM 683 CD GLU A 43 3.853 8.349 7.244 1.00 0.00 C ATOM 684 OE1 GLU A 43 2.645 8.634 7.379 1.00 0.00 O ATOM 685 OE2 GLU A 43 4.750 8.806 7.983 1.00 0.00 O ATOM 0 H GLU A 43 2.083 4.104 5.663 1.00 0.00 H new ATOM 0 HA GLU A 43 4.099 5.417 4.165 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.377 6.552 5.550 1.00 0.00 H new ATOM 0 HB3 GLU A 43 3.067 5.852 7.000 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.265 7.042 6.306 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.270 7.949 5.183 1.00 0.00 H new ATOM 692 N ILE A 44 5.108 3.489 6.563 1.00 0.00 N ATOM 693 CA ILE A 44 6.284 2.930 7.218 1.00 0.00 C ATOM 694 C ILE A 44 7.038 1.975 6.295 1.00 0.00 C ATOM 695 O ILE A 44 8.258 2.073 6.146 1.00 0.00 O ATOM 696 CB ILE A 44 5.906 2.185 8.508 1.00 0.00 C ATOM 697 CG1 ILE A 44 4.985 3.062 9.367 1.00 0.00 C ATOM 698 CG2 ILE A 44 7.163 1.788 9.273 1.00 0.00 C ATOM 699 CD1 ILE A 44 5.086 2.798 10.853 1.00 0.00 C ATOM 0 H ILE A 44 4.243 2.980 6.743 1.00 0.00 H new ATOM 0 HA ILE A 44 6.931 3.771 7.466 1.00 0.00 H new ATOM 0 HB ILE A 44 5.367 1.273 8.253 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.220 4.110 9.179 1.00 0.00 H new ATOM 0 HG13 ILE A 44 3.954 2.905 9.051 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.883 1.261 10.185 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.777 1.136 8.651 1.00 0.00 H new ATOM 0 HG23 ILE A 44 7.730 2.683 9.531 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.403 3.459 11.387 1.00 0.00 H new ATOM 0 HD12 ILE A 44 4.821 1.761 11.057 1.00 0.00 H new ATOM 0 HD13 ILE A 44 6.107 2.984 11.187 1.00 0.00 H new ATOM 711 N VAL A 45 6.308 1.052 5.682 1.00 0.00 N ATOM 712 CA VAL A 45 6.909 0.075 4.778 1.00 0.00 C ATOM 713 C VAL A 45 7.577 0.754 3.591 1.00 0.00 C ATOM 714 O VAL A 45 8.628 0.317 3.121 1.00 0.00 O ATOM 715 CB VAL A 45 5.866 -0.928 4.250 1.00 0.00 C ATOM 716 CG1 VAL A 45 5.569 -1.993 5.295 1.00 0.00 C ATOM 717 CG2 VAL A 45 4.590 -0.212 3.830 1.00 0.00 C ATOM 0 H VAL A 45 5.298 0.958 5.793 1.00 0.00 H new ATOM 0 HA VAL A 45 7.659 -0.461 5.360 1.00 0.00 H new ATOM 0 HB VAL A 45 6.282 -1.420 3.371 1.00 0.00 H new ATOM 0 HG11 VAL A 45 4.830 -2.692 4.903 1.00 0.00 H new ATOM 0 HG12 VAL A 45 6.485 -2.532 5.536 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.178 -1.520 6.196 1.00 0.00 H new ATOM 0 HG21 VAL A 45 3.869 -0.941 3.461 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.169 0.313 4.687 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.818 0.505 3.041 1.00 0.00 H new ATOM 727 N THR A 46 6.956 1.820 3.103 1.00 0.00 N ATOM 728 CA THR A 46 7.477 2.562 1.966 1.00 0.00 C ATOM 729 C THR A 46 8.599 3.518 2.375 1.00 0.00 C ATOM 730 O THR A 46 9.056 4.326 1.565 1.00 0.00 O ATOM 731 CB THR A 46 6.342 3.343 1.307 1.00 0.00 C ATOM 732 OG1 THR A 46 5.705 4.191 2.249 1.00 0.00 O ATOM 733 CG2 THR A 46 5.281 2.455 0.695 1.00 0.00 C ATOM 0 H THR A 46 6.084 2.191 3.481 1.00 0.00 H new ATOM 0 HA THR A 46 7.898 1.846 1.260 1.00 0.00 H new ATOM 0 HB THR A 46 6.811 3.920 0.510 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.884 3.764 2.571 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.505 3.073 0.244 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.732 1.824 -0.070 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.841 1.827 1.470 1.00 0.00 H new ATOM 741 N ALA A 47 9.041 3.430 3.628 1.00 0.00 N ATOM 742 CA ALA A 47 10.108 4.291 4.125 1.00 0.00 C ATOM 743 C ALA A 47 9.663 5.748 4.160 1.00 0.00 C ATOM 744 O ALA A 47 10.475 6.660 4.003 1.00 0.00 O ATOM 745 CB ALA A 47 11.359 4.136 3.269 1.00 0.00 C ATOM 0 H ALA A 47 8.676 2.771 4.316 1.00 0.00 H new ATOM 0 HA ALA A 47 10.343 3.985 5.144 1.00 0.00 H new ATOM 0 HB1 ALA A 47 12.146 4.785 3.653 1.00 0.00 H new ATOM 0 HB2 ALA A 47 11.696 3.100 3.301 1.00 0.00 H new ATOM 0 HB3 ALA A 47 11.132 4.412 2.239 1.00 0.00 H new ATOM 751 N GLY A 48 8.368 5.960 4.371 1.00 0.00 N ATOM 752 CA GLY A 48 7.836 7.309 4.427 1.00 0.00 C ATOM 753 C GLY A 48 7.629 7.920 3.052 1.00 0.00 C ATOM 754 O GLY A 48 7.336 9.111 2.937 1.00 0.00 O ATOM 0 H GLY A 48 7.677 5.221 4.504 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.886 7.298 4.961 1.00 0.00 H new ATOM 0 HA3 GLY A 48 8.516 7.939 5.000 1.00 0.00 H new ATOM 758 N ALA A 49 7.774 7.109 2.007 1.00 0.00 N ATOM 759 CA ALA A 49 7.595 7.591 0.642 1.00 0.00 C ATOM 760 C ALA A 49 6.160 8.050 0.413 1.00 0.00 C ATOM 761 O ALA A 49 5.918 9.050 -0.263 1.00 0.00 O ATOM 762 CB ALA A 49 7.972 6.506 -0.355 1.00 0.00 C ATOM 0 H ALA A 49 8.014 6.120 2.079 1.00 0.00 H new ATOM 0 HA ALA A 49 8.253 8.447 0.492 1.00 0.00 H new ATOM 0 HB1 ALA A 49 7.833 6.880 -1.369 1.00 0.00 H new ATOM 0 HB2 ALA A 49 9.016 6.226 -0.211 1.00 0.00 H new ATOM 0 HB3 ALA A 49 7.338 5.633 -0.200 1.00 0.00 H new ATOM 768 N LEU A 50 5.212 7.315 0.984 1.00 0.00 N ATOM 769 CA LEU A 50 3.801 7.647 0.848 1.00 0.00 C ATOM 770 C LEU A 50 3.253 8.220 2.151 1.00 0.00 C ATOM 771 O LEU A 50 3.314 7.575 3.197 1.00 0.00 O ATOM 772 CB LEU A 50 2.999 6.408 0.446 1.00 0.00 C ATOM 773 CG LEU A 50 2.922 6.146 -1.060 1.00 0.00 C ATOM 774 CD1 LEU A 50 2.153 4.864 -1.338 1.00 0.00 C ATOM 775 CD2 LEU A 50 2.279 7.324 -1.775 1.00 0.00 C ATOM 0 H LEU A 50 5.397 6.484 1.546 1.00 0.00 H new ATOM 0 HA LEU A 50 3.703 8.402 0.068 1.00 0.00 H new ATOM 0 HB2 LEU A 50 3.440 5.536 0.929 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.985 6.508 0.834 1.00 0.00 H new ATOM 0 HG LEU A 50 3.936 6.027 -1.442 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.108 4.693 -2.414 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.658 4.026 -0.858 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.141 4.953 -0.942 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.233 7.119 -2.845 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.270 7.476 -1.391 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.872 8.222 -1.603 1.00 0.00 H new ATOM 787 N LYS A 51 2.724 9.436 2.081 1.00 0.00 N ATOM 788 CA LYS A 51 2.172 10.099 3.258 1.00 0.00 C ATOM 789 C LYS A 51 0.767 9.587 3.563 1.00 0.00 C ATOM 790 O LYS A 51 -0.066 9.452 2.667 1.00 0.00 O ATOM 791 CB LYS A 51 2.142 11.614 3.049 1.00 0.00 C ATOM 792 CG LYS A 51 3.501 12.206 2.711 1.00 0.00 C ATOM 793 CD LYS A 51 3.579 12.637 1.255 1.00 0.00 C ATOM 794 CE LYS A 51 4.623 13.722 1.048 1.00 0.00 C ATOM 795 NZ LYS A 51 4.165 14.760 0.084 1.00 0.00 N ATOM 0 H LYS A 51 2.665 9.983 1.222 1.00 0.00 H new ATOM 0 HA LYS A 51 2.815 9.870 4.108 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.443 11.848 2.247 1.00 0.00 H new ATOM 0 HB3 LYS A 51 1.762 12.090 3.953 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.695 13.063 3.355 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.279 11.471 2.915 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.820 11.776 0.632 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.605 13.002 0.930 1.00 0.00 H new ATOM 0 HE2 LYS A 51 4.852 14.192 2.005 1.00 0.00 H new ATOM 0 HE3 LYS A 51 5.547 13.272 0.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.906 15.481 -0.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 3.970 14.317 -0.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.298 15.208 0.443 1.00 0.00 H new ATOM 809 N TYR A 52 0.511 9.308 4.839 1.00 0.00 N ATOM 810 CA TYR A 52 -0.791 8.814 5.268 1.00 0.00 C ATOM 811 C TYR A 52 -1.691 9.969 5.696 1.00 0.00 C ATOM 812 O TYR A 52 -1.304 10.800 6.516 1.00 0.00 O ATOM 813 CB TYR A 52 -0.621 7.816 6.421 1.00 0.00 C ATOM 814 CG TYR A 52 -1.890 7.543 7.203 1.00 0.00 C ATOM 815 CD1 TYR A 52 -3.064 7.165 6.561 1.00 0.00 C ATOM 816 CD2 TYR A 52 -1.909 7.659 8.587 1.00 0.00 C ATOM 817 CE1 TYR A 52 -4.217 6.911 7.276 1.00 0.00 C ATOM 818 CE2 TYR A 52 -3.059 7.408 9.308 1.00 0.00 C ATOM 819 CZ TYR A 52 -4.211 7.035 8.648 1.00 0.00 C ATOM 820 OH TYR A 52 -5.358 6.783 9.364 1.00 0.00 O ATOM 0 H TYR A 52 1.190 9.416 5.593 1.00 0.00 H new ATOM 0 HA TYR A 52 -1.263 8.306 4.427 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.247 6.875 6.019 1.00 0.00 H new ATOM 0 HB3 TYR A 52 0.139 8.195 7.105 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.074 7.069 5.485 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -1.009 7.950 9.108 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -5.120 6.616 6.762 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.057 7.503 10.384 1.00 0.00 H new ATOM 0 HH TYR A 52 -5.183 6.915 10.319 1.00 0.00 H new ATOM 830 N GLN A 53 -2.894 10.010 5.134 1.00 0.00 N ATOM 831 CA GLN A 53 -3.850 11.061 5.459 1.00 0.00 C ATOM 832 C GLN A 53 -5.115 10.471 6.069 1.00 0.00 C ATOM 833 O GLN A 53 -5.916 9.845 5.376 1.00 0.00 O ATOM 834 CB GLN A 53 -4.199 11.869 4.209 1.00 0.00 C ATOM 835 CG GLN A 53 -2.983 12.424 3.485 1.00 0.00 C ATOM 836 CD GLN A 53 -2.380 13.621 4.193 1.00 0.00 C ATOM 837 OE1 GLN A 53 -3.095 14.439 4.773 1.00 0.00 O ATOM 838 NE2 GLN A 53 -1.057 13.732 4.149 1.00 0.00 N ATOM 0 H GLN A 53 -3.229 9.329 4.453 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.389 11.724 6.191 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -4.763 11.237 3.523 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -4.852 12.695 4.491 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -2.229 11.642 3.396 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -3.267 12.710 2.472 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -0.502 13.031 3.657 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -0.596 14.518 4.607 1.00 0.00 H new ATOM 847 N GLU A 54 -5.289 10.679 7.370 1.00 0.00 N ATOM 848 CA GLU A 54 -6.457 10.168 8.081 1.00 0.00 C ATOM 849 C GLU A 54 -7.686 11.046 7.846 1.00 0.00 C ATOM 850 O GLU A 54 -8.746 10.801 8.421 1.00 0.00 O ATOM 851 CB GLU A 54 -6.163 10.076 9.579 1.00 0.00 C ATOM 852 CG GLU A 54 -5.847 11.419 10.221 1.00 0.00 C ATOM 853 CD GLU A 54 -4.593 11.379 11.073 1.00 0.00 C ATOM 854 OE1 GLU A 54 -3.531 10.984 10.547 1.00 0.00 O ATOM 855 OE2 GLU A 54 -4.674 11.740 12.266 1.00 0.00 O ATOM 0 H GLU A 54 -4.635 11.199 7.955 1.00 0.00 H new ATOM 0 HA GLU A 54 -6.674 9.173 7.691 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.023 9.635 10.083 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.321 9.401 9.735 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -5.728 12.171 9.441 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -6.690 11.730 10.837 1.00 0.00 H new ATOM 862 N ASN A 55 -7.547 12.066 7.000 1.00 0.00 N ATOM 863 CA ASN A 55 -8.657 12.966 6.702 1.00 0.00 C ATOM 864 C ASN A 55 -9.886 12.182 6.253 1.00 0.00 C ATOM 865 O ASN A 55 -10.870 12.094 6.978 1.00 0.00 O ATOM 866 CB ASN A 55 -8.252 13.971 5.623 1.00 0.00 C ATOM 867 CG ASN A 55 -7.305 15.033 6.147 1.00 0.00 C ATOM 868 OD1 ASN A 55 -7.636 15.776 7.070 1.00 0.00 O ATOM 869 ND2 ASN A 55 -6.118 15.107 5.556 1.00 0.00 N ATOM 0 H ASN A 55 -6.680 12.288 6.511 1.00 0.00 H new ATOM 0 HA ASN A 55 -8.908 13.508 7.614 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -7.778 13.441 4.797 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -9.146 14.450 5.223 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -5.437 15.801 5.864 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -5.887 14.470 4.794 1.00 0.00 H new ATOM 876 N ALA A 56 -9.811 11.611 5.056 1.00 0.00 N ATOM 877 CA ALA A 56 -10.910 10.829 4.516 1.00 0.00 C ATOM 878 C ALA A 56 -11.170 9.586 5.362 1.00 0.00 C ATOM 879 O ALA A 56 -12.230 8.962 5.262 1.00 0.00 O ATOM 880 CB ALA A 56 -10.630 10.439 3.074 1.00 0.00 C ATOM 0 H ALA A 56 -8.999 11.677 4.443 1.00 0.00 H new ATOM 0 HA ALA A 56 -11.806 11.449 4.542 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -11.464 9.854 2.687 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -10.507 11.339 2.471 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -9.718 9.844 3.029 1.00 0.00 H new ATOM 886 N TYR A 57 -10.190 9.226 6.196 1.00 0.00 N ATOM 887 CA TYR A 57 -10.310 8.056 7.058 1.00 0.00 C ATOM 888 C TYR A 57 -10.830 8.438 8.443 1.00 0.00 C ATOM 889 O TYR A 57 -10.660 7.689 9.405 1.00 0.00 O ATOM 890 CB TYR A 57 -8.964 7.357 7.179 1.00 0.00 C ATOM 891 CG TYR A 57 -8.373 6.965 5.845 1.00 0.00 C ATOM 892 CD1 TYR A 57 -9.113 6.225 4.933 1.00 0.00 C ATOM 893 CD2 TYR A 57 -7.079 7.336 5.495 1.00 0.00 C ATOM 894 CE1 TYR A 57 -8.583 5.866 3.711 1.00 0.00 C ATOM 895 CE2 TYR A 57 -6.542 6.978 4.275 1.00 0.00 C ATOM 896 CZ TYR A 57 -7.299 6.244 3.385 1.00 0.00 C ATOM 897 OH TYR A 57 -6.768 5.886 2.167 1.00 0.00 O ATOM 0 H TYR A 57 -9.308 9.730 6.289 1.00 0.00 H new ATOM 0 HA TYR A 57 -11.030 7.375 6.604 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.267 8.014 7.699 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -9.080 6.464 7.794 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -10.120 5.926 5.184 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -6.485 7.913 6.189 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -9.173 5.291 3.012 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -5.535 7.271 4.018 1.00 0.00 H new ATOM 0 HH TYR A 57 -7.070 4.984 1.931 1.00 0.00 H new ATOM 907 N ARG A 58 -11.460 9.605 8.539 1.00 0.00 N ATOM 908 CA ARG A 58 -12.000 10.076 9.808 1.00 0.00 C ATOM 909 C ARG A 58 -13.410 9.526 10.038 1.00 0.00 C ATOM 910 O ARG A 58 -13.820 9.297 11.175 1.00 0.00 O ATOM 911 CB ARG A 58 -12.030 11.606 9.838 1.00 0.00 C ATOM 912 CG ARG A 58 -12.210 12.185 11.234 1.00 0.00 C ATOM 913 CD ARG A 58 -13.340 13.194 11.283 1.00 0.00 C ATOM 914 NE ARG A 58 -12.860 14.570 11.197 1.00 0.00 N ATOM 915 CZ ARG A 58 -13.570 15.632 11.564 1.00 0.00 C ATOM 916 NH1 ARG A 58 -14.800 15.481 12.042 1.00 0.00 N ATOM 917 NH2 ARG A 58 -13.060 16.848 11.453 1.00 0.00 N ATOM 0 H ARG A 58 -11.608 10.240 7.755 1.00 0.00 H new ATOM 0 HA ARG A 58 -11.351 9.715 10.606 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -11.102 11.988 9.412 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -12.841 11.958 9.201 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -12.412 11.378 11.939 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -11.283 12.662 11.552 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -14.032 13.001 10.463 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -13.900 13.064 12.209 1.00 0.00 H new ATOM 0 HE ARG A 58 -11.920 14.726 10.832 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -15.203 14.548 12.128 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -15.342 16.298 12.323 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -12.117 16.974 11.084 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -13.610 17.659 11.736 1.00 0.00 H new