USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 486 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+ -139:sc= 0.582 (180deg=0) USER MOD Set 1.2: A 57 TYR OH : rot 10:sc= -1.78 USER MOD Set 2.1: A 53 GLN : amide:sc= -0.299 K(o=-0.33,f=-2.5!) USER MOD Set 2.2: A 55 ASN : amide:sc= -0.0333 X(o=-0.33,f=-0.32) USER MOD Set 3.1: A 13 GLN : amide:sc= 0.327 K(o=0.91,f=-1.5!) USER MOD Set 3.2: A 28 SER OG : rot 180:sc= 0.583 USER MOD Single : A 1 MET CE :methyl -141:sc= -0.85 (180deg=-2.33) USER MOD Single : A 2 TYR OH : rot -115:sc= 0.035 USER MOD Single : A 3 LYS NZ :NH3+ -164:sc= -0.211 (180deg=-0.597) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= -2.97 K(o=-3,f=-0.89) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0386 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= -0.76 K(o=-0.76,f=-3.7!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -94:sc= 1.11 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 72:sc= -1.04 USER MOD Single : A 59 GLN : amide:sc= -0.324 X(o=-0.32,f=-0.0051) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.067 7.874 0.729 1.00 0.00 N ATOM 2 CA MET A 1 -4.173 6.946 -0.010 1.00 0.00 C ATOM 3 C MET A 1 -4.970 6.014 -0.916 1.00 0.00 C ATOM 4 O MET A 1 -5.796 5.232 -0.446 1.00 0.00 O ATOM 5 CB MET A 1 -3.367 6.133 1.007 1.00 0.00 C ATOM 6 CG MET A 1 -1.973 5.766 0.524 1.00 0.00 C ATOM 7 SD MET A 1 -0.891 5.233 1.865 1.00 0.00 S ATOM 8 CE MET A 1 -0.826 6.720 2.860 1.00 0.00 C ATOM 0 H1 MET A 1 -4.641 8.823 0.751 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.990 7.920 0.252 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.196 7.530 1.702 1.00 0.00 H new ATOM 0 HA MET A 1 -3.503 7.525 -0.645 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.284 6.704 1.932 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.913 5.220 1.244 1.00 0.00 H new ATOM 0 HG2 MET A 1 -2.047 4.969 -0.216 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.528 6.626 0.023 1.00 0.00 H new ATOM 0 HE1 MET A 1 0.184 6.856 3.246 1.00 0.00 H new ATOM 0 HE2 MET A 1 -1.099 7.580 2.248 1.00 0.00 H new ATOM 0 HE3 MET A 1 -1.524 6.631 3.693 1.00 0.00 H new ATOM 20 N TYR A 2 -4.719 6.106 -2.218 1.00 0.00 N ATOM 21 CA TYR A 2 -5.415 5.273 -3.192 1.00 0.00 C ATOM 22 C TYR A 2 -4.665 3.967 -3.430 1.00 0.00 C ATOM 23 O TYR A 2 -3.440 3.913 -3.320 1.00 0.00 O ATOM 24 CB TYR A 2 -5.579 6.027 -4.511 1.00 0.00 C ATOM 25 CG TYR A 2 -6.837 6.865 -4.580 1.00 0.00 C ATOM 26 CD1 TYR A 2 -7.245 7.629 -3.494 1.00 0.00 C ATOM 27 CD2 TYR A 2 -7.614 6.892 -5.731 1.00 0.00 C ATOM 28 CE1 TYR A 2 -8.393 8.396 -3.553 1.00 0.00 C ATOM 29 CE2 TYR A 2 -8.763 7.656 -5.797 1.00 0.00 C ATOM 30 CZ TYR A 2 -9.148 8.406 -4.706 1.00 0.00 C ATOM 31 OH TYR A 2 -10.290 9.170 -4.768 1.00 0.00 O ATOM 0 H TYR A 2 -4.039 6.749 -2.623 1.00 0.00 H new ATOM 0 HA TYR A 2 -6.400 5.035 -2.790 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -4.714 6.673 -4.660 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -5.586 5.309 -5.331 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -6.656 7.623 -2.589 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -7.315 6.306 -6.588 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -8.697 8.985 -2.700 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.357 7.666 -6.699 1.00 0.00 H new ATOM 0 HH TYR A 2 -11.070 8.585 -4.864 1.00 0.00 H new ATOM 41 N LYS A 3 -5.409 2.916 -3.757 1.00 0.00 N ATOM 42 CA LYS A 3 -4.818 1.608 -4.013 1.00 0.00 C ATOM 43 C LYS A 3 -3.913 1.651 -5.241 1.00 0.00 C ATOM 44 O LYS A 3 -2.876 0.989 -5.283 1.00 0.00 O ATOM 45 CB LYS A 3 -5.915 0.560 -4.209 1.00 0.00 C ATOM 46 CG LYS A 3 -5.384 -0.834 -4.507 1.00 0.00 C ATOM 47 CD LYS A 3 -6.516 -1.821 -4.748 1.00 0.00 C ATOM 48 CE LYS A 3 -6.792 -2.000 -6.231 1.00 0.00 C ATOM 49 NZ LYS A 3 -7.348 -0.764 -6.847 1.00 0.00 N ATOM 0 H LYS A 3 -6.424 2.945 -3.851 1.00 0.00 H new ATOM 0 HA LYS A 3 -4.214 1.334 -3.148 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.531 0.520 -3.311 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.563 0.874 -5.027 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.738 -0.799 -5.384 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -4.772 -1.177 -3.673 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -6.261 -2.784 -4.305 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -7.419 -1.470 -4.249 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.869 -2.276 -6.741 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.493 -2.823 -6.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.771 -0.995 -7.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -8.077 -0.363 -6.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.586 -0.069 -6.981 1.00 0.00 H new ATOM 63 N LYS A 4 -4.313 2.433 -6.237 1.00 0.00 N ATOM 64 CA LYS A 4 -3.541 2.562 -7.469 1.00 0.00 C ATOM 65 C LYS A 4 -2.124 3.049 -7.178 1.00 0.00 C ATOM 66 O LYS A 4 -1.158 2.557 -7.763 1.00 0.00 O ATOM 67 CB LYS A 4 -4.236 3.528 -8.431 1.00 0.00 C ATOM 68 CG LYS A 4 -3.609 3.565 -9.814 1.00 0.00 C ATOM 69 CD LYS A 4 -3.963 2.325 -10.620 1.00 0.00 C ATOM 70 CE LYS A 4 -5.111 2.594 -11.580 1.00 0.00 C ATOM 71 NZ LYS A 4 -5.312 1.468 -12.533 1.00 0.00 N ATOM 0 H LYS A 4 -5.168 2.988 -6.216 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.478 1.578 -7.933 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.284 3.244 -8.524 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.214 4.531 -8.004 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.949 4.454 -10.345 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.526 3.643 -9.722 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.089 1.992 -11.180 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.235 1.515 -9.943 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.027 2.758 -11.013 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.912 3.510 -12.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.103 1.690 -13.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.446 1.327 -13.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.527 0.599 -12.003 1.00 0.00 H new ATOM 85 N ASP A 5 -2.008 4.017 -6.276 1.00 0.00 N ATOM 86 CA ASP A 5 -0.709 4.571 -5.910 1.00 0.00 C ATOM 87 C ASP A 5 0.175 3.513 -5.261 1.00 0.00 C ATOM 88 O ASP A 5 1.328 3.326 -5.653 1.00 0.00 O ATOM 89 CB ASP A 5 -0.887 5.756 -4.960 1.00 0.00 C ATOM 90 CG ASP A 5 0.314 6.682 -4.959 1.00 0.00 C ATOM 91 OD1 ASP A 5 1.454 6.175 -5.025 1.00 0.00 O ATOM 92 OD2 ASP A 5 0.114 7.912 -4.891 1.00 0.00 O ATOM 0 H ASP A 5 -2.798 4.435 -5.784 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.220 4.914 -6.822 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -1.776 6.318 -5.247 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.057 5.385 -3.949 1.00 0.00 H new ATOM 97 N VAL A 6 -0.367 2.823 -4.263 1.00 0.00 N ATOM 98 CA VAL A 6 0.364 1.790 -3.554 1.00 0.00 C ATOM 99 C VAL A 6 0.884 0.724 -4.512 1.00 0.00 C ATOM 100 O VAL A 6 2.051 0.334 -4.452 1.00 0.00 O ATOM 101 CB VAL A 6 -0.520 1.119 -2.489 1.00 0.00 C ATOM 102 CG1 VAL A 6 0.344 0.397 -1.481 1.00 0.00 C ATOM 103 CG2 VAL A 6 -1.414 2.135 -1.792 1.00 0.00 C ATOM 0 H VAL A 6 -1.320 2.966 -3.928 1.00 0.00 H new ATOM 0 HA VAL A 6 1.210 2.275 -3.067 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.166 0.396 -2.988 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.290 -0.075 -0.730 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.935 -0.365 -1.988 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.011 1.110 -0.996 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.026 1.629 -1.045 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.796 2.889 -1.304 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.061 2.615 -2.527 1.00 0.00 H new ATOM 113 N ILE A 7 0.009 0.251 -5.394 1.00 0.00 N ATOM 114 CA ILE A 7 0.376 -0.772 -6.364 1.00 0.00 C ATOM 115 C ILE A 7 1.446 -0.261 -7.326 1.00 0.00 C ATOM 116 O ILE A 7 2.323 -1.015 -7.748 1.00 0.00 O ATOM 117 CB ILE A 7 -0.854 -1.239 -7.170 1.00 0.00 C ATOM 118 CG1 ILE A 7 -1.906 -1.838 -6.235 1.00 0.00 C ATOM 119 CG2 ILE A 7 -0.448 -2.249 -8.234 1.00 0.00 C ATOM 120 CD1 ILE A 7 -3.191 -2.222 -6.938 1.00 0.00 C ATOM 0 H ILE A 7 -0.961 0.561 -5.456 1.00 0.00 H new ATOM 0 HA ILE A 7 0.777 -1.617 -5.804 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.287 -0.373 -7.670 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.489 -2.721 -5.750 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.133 -1.119 -5.448 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.330 -2.565 -8.791 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.267 -1.790 -8.917 1.00 0.00 H new ATOM 0 HG23 ILE A 7 0.010 -3.116 -7.757 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.891 -2.640 -6.214 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.631 -1.338 -7.400 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.977 -2.965 -7.706 1.00 0.00 H new ATOM 132 N ASP A 8 1.371 1.021 -7.663 1.00 0.00 N ATOM 133 CA ASP A 8 2.335 1.630 -8.570 1.00 0.00 C ATOM 134 C ASP A 8 3.647 1.912 -7.847 1.00 0.00 C ATOM 135 O ASP A 8 4.705 1.992 -8.470 1.00 0.00 O ATOM 136 CB ASP A 8 1.767 2.924 -9.160 1.00 0.00 C ATOM 137 CG ASP A 8 1.737 2.904 -10.675 1.00 0.00 C ATOM 138 OD1 ASP A 8 2.731 2.454 -11.282 1.00 0.00 O ATOM 139 OD2 ASP A 8 0.719 3.338 -11.255 1.00 0.00 O ATOM 0 H ASP A 8 0.652 1.659 -7.321 1.00 0.00 H new ATOM 0 HA ASP A 8 2.531 0.931 -9.383 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.757 3.080 -8.781 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.368 3.768 -8.822 1.00 0.00 H new ATOM 144 N HIS A 9 3.567 2.059 -6.529 1.00 0.00 N ATOM 145 CA HIS A 9 4.745 2.329 -5.721 1.00 0.00 C ATOM 146 C HIS A 9 5.480 1.033 -5.387 1.00 0.00 C ATOM 147 O HIS A 9 6.685 1.039 -5.132 1.00 0.00 O ATOM 148 CB HIS A 9 4.351 3.060 -4.434 1.00 0.00 C ATOM 149 CG HIS A 9 5.487 3.249 -3.474 1.00 0.00 C ATOM 150 ND1 HIS A 9 6.122 4.458 -3.286 1.00 0.00 N ATOM 151 CD2 HIS A 9 6.099 2.371 -2.644 1.00 0.00 C ATOM 152 CE1 HIS A 9 7.076 4.315 -2.383 1.00 0.00 C ATOM 153 NE2 HIS A 9 7.083 3.059 -1.979 1.00 0.00 N ATOM 0 H HIS A 9 2.697 1.995 -6.000 1.00 0.00 H new ATOM 0 HA HIS A 9 5.416 2.967 -6.297 1.00 0.00 H new ATOM 0 HB2 HIS A 9 3.940 4.036 -4.693 1.00 0.00 H new ATOM 0 HB3 HIS A 9 3.557 2.501 -3.938 1.00 0.00 H new ATOM 0 HD2 HIS A 9 5.858 1.325 -2.527 1.00 0.00 H new ATOM 0 HE1 HIS A 9 7.738 5.094 -2.035 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.717 2.663 -1.285 1.00 0.00 H new ATOM 162 N PHE A 10 4.747 -0.077 -5.388 1.00 0.00 N ATOM 163 CA PHE A 10 5.330 -1.376 -5.082 1.00 0.00 C ATOM 164 C PHE A 10 5.714 -2.116 -6.359 1.00 0.00 C ATOM 165 O PHE A 10 6.825 -2.629 -6.480 1.00 0.00 O ATOM 166 CB PHE A 10 4.349 -2.221 -4.267 1.00 0.00 C ATOM 167 CG PHE A 10 4.285 -1.830 -2.817 1.00 0.00 C ATOM 168 CD1 PHE A 10 4.144 -0.502 -2.451 1.00 0.00 C ATOM 169 CD2 PHE A 10 4.363 -2.791 -1.822 1.00 0.00 C ATOM 170 CE1 PHE A 10 4.083 -0.138 -1.121 1.00 0.00 C ATOM 171 CE2 PHE A 10 4.303 -2.433 -0.489 1.00 0.00 C ATOM 172 CZ PHE A 10 4.162 -1.105 -0.138 1.00 0.00 C ATOM 0 H PHE A 10 3.749 -0.101 -5.597 1.00 0.00 H new ATOM 0 HA PHE A 10 6.232 -1.210 -4.494 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.354 -2.132 -4.704 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.637 -3.270 -4.340 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.081 0.258 -3.216 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.472 -3.831 -2.091 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.974 0.902 -0.849 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.366 -3.191 0.278 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.114 -0.823 0.903 1.00 0.00 H new ATOM 182 N GLY A 11 4.784 -2.165 -7.308 1.00 0.00 N ATOM 183 CA GLY A 11 5.041 -2.845 -8.565 1.00 0.00 C ATOM 184 C GLY A 11 4.022 -3.929 -8.854 1.00 0.00 C ATOM 185 O GLY A 11 3.751 -4.243 -10.014 1.00 0.00 O ATOM 0 H GLY A 11 3.857 -1.746 -7.229 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.034 -2.118 -9.377 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.038 -3.285 -8.540 1.00 0.00 H new ATOM 189 N THR A 12 3.455 -4.503 -7.798 1.00 0.00 N ATOM 190 CA THR A 12 2.459 -5.559 -7.941 1.00 0.00 C ATOM 191 C THR A 12 1.485 -5.546 -6.769 1.00 0.00 C ATOM 192 O THR A 12 1.587 -4.708 -5.874 1.00 0.00 O ATOM 193 CB THR A 12 3.143 -6.924 -8.037 1.00 0.00 C ATOM 194 OG1 THR A 12 4.297 -6.964 -7.218 1.00 0.00 O ATOM 195 CG2 THR A 12 3.568 -7.283 -9.445 1.00 0.00 C ATOM 0 H THR A 12 3.669 -4.254 -6.832 1.00 0.00 H new ATOM 0 HA THR A 12 1.899 -5.377 -8.858 1.00 0.00 H new ATOM 0 HB THR A 12 2.396 -7.645 -7.705 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.720 -7.845 -7.291 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.046 -8.263 -9.442 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.693 -7.308 -10.094 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.272 -6.537 -9.814 1.00 0.00 H new ATOM 203 N GLN A 13 0.539 -6.480 -6.780 1.00 0.00 N ATOM 204 CA GLN A 13 -0.454 -6.575 -5.716 1.00 0.00 C ATOM 205 C GLN A 13 0.072 -7.415 -4.557 1.00 0.00 C ATOM 206 O GLN A 13 0.061 -6.978 -3.405 1.00 0.00 O ATOM 207 CB GLN A 13 -1.751 -7.181 -6.252 1.00 0.00 C ATOM 208 CG GLN A 13 -2.677 -6.163 -6.898 1.00 0.00 C ATOM 209 CD GLN A 13 -4.127 -6.355 -6.497 1.00 0.00 C ATOM 210 OE1 GLN A 13 -4.816 -5.401 -6.134 1.00 0.00 O ATOM 211 NE2 GLN A 13 -4.598 -7.595 -6.560 1.00 0.00 N ATOM 0 H GLN A 13 0.439 -7.181 -7.514 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.656 -5.568 -5.351 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.507 -7.953 -6.982 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.278 -7.672 -5.434 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -2.357 -5.159 -6.620 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.591 -6.236 -7.982 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.992 -8.356 -6.867 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.566 -7.787 -6.302 1.00 0.00 H new ATOM 220 N ARG A 14 0.532 -8.623 -4.867 1.00 0.00 N ATOM 221 CA ARG A 14 1.064 -9.524 -3.851 1.00 0.00 C ATOM 222 C ARG A 14 2.176 -8.851 -3.053 1.00 0.00 C ATOM 223 O ARG A 14 2.392 -9.167 -1.882 1.00 0.00 O ATOM 224 CB ARG A 14 1.588 -10.807 -4.501 1.00 0.00 C ATOM 225 CG ARG A 14 1.207 -12.071 -3.746 1.00 0.00 C ATOM 226 CD ARG A 14 1.999 -13.274 -4.232 1.00 0.00 C ATOM 227 NE ARG A 14 1.137 -14.295 -4.822 1.00 0.00 N ATOM 228 CZ ARG A 14 0.695 -14.261 -6.077 1.00 0.00 C ATOM 229 NH1 ARG A 14 1.028 -13.256 -6.879 1.00 0.00 N ATOM 230 NH2 ARG A 14 -0.083 -15.233 -6.533 1.00 0.00 N ATOM 0 H ARG A 14 0.547 -9.001 -5.814 1.00 0.00 H new ATOM 0 HA ARG A 14 0.255 -9.777 -3.166 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.204 -10.872 -5.519 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.674 -10.750 -4.573 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.383 -11.926 -2.680 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.141 -12.262 -3.870 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.734 -12.950 -4.969 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.552 -13.705 -3.398 1.00 0.00 H new ATOM 0 HE ARG A 14 0.857 -15.082 -4.237 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.626 -12.505 -6.534 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.686 -13.235 -7.840 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.343 -16.007 -5.922 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.422 -15.207 -7.495 1.00 0.00 H new ATOM 244 N ALA A 15 2.878 -7.922 -3.693 1.00 0.00 N ATOM 245 CA ALA A 15 3.966 -7.203 -3.041 1.00 0.00 C ATOM 246 C ALA A 15 3.447 -6.369 -1.874 1.00 0.00 C ATOM 247 O ALA A 15 4.030 -6.369 -0.791 1.00 0.00 O ATOM 248 CB ALA A 15 4.691 -6.320 -4.047 1.00 0.00 C ATOM 0 H ALA A 15 2.713 -7.649 -4.662 1.00 0.00 H new ATOM 0 HA ALA A 15 4.670 -7.935 -2.645 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.501 -5.789 -3.547 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.101 -6.939 -4.845 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.991 -5.599 -4.470 1.00 0.00 H new ATOM 254 N VAL A 16 2.349 -5.659 -2.104 1.00 0.00 N ATOM 255 CA VAL A 16 1.751 -4.822 -1.076 1.00 0.00 C ATOM 256 C VAL A 16 1.354 -5.645 0.145 1.00 0.00 C ATOM 257 O VAL A 16 1.340 -5.141 1.268 1.00 0.00 O ATOM 258 CB VAL A 16 0.505 -4.075 -1.598 1.00 0.00 C ATOM 259 CG1 VAL A 16 0.358 -2.752 -0.878 1.00 0.00 C ATOM 260 CG2 VAL A 16 0.575 -3.852 -3.103 1.00 0.00 C ATOM 0 H VAL A 16 1.855 -5.648 -2.996 1.00 0.00 H new ATOM 0 HA VAL A 16 2.510 -4.092 -0.793 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.368 -4.695 -1.397 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.523 -2.230 -1.252 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.248 -2.930 0.192 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.243 -2.141 -1.055 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.319 -3.324 -3.434 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.457 -3.258 -3.342 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.637 -4.814 -3.611 1.00 0.00 H new ATOM 270 N ALA A 17 1.026 -6.913 -0.083 1.00 0.00 N ATOM 271 CA ALA A 17 0.624 -7.805 0.997 1.00 0.00 C ATOM 272 C ALA A 17 1.820 -8.237 1.842 1.00 0.00 C ATOM 273 O ALA A 17 1.667 -8.599 3.008 1.00 0.00 O ATOM 274 CB ALA A 17 -0.095 -9.023 0.433 1.00 0.00 C ATOM 0 H ALA A 17 1.031 -7.345 -1.007 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.059 -7.257 1.646 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.390 -9.682 1.250 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.982 -8.702 -0.113 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.572 -9.559 -0.242 1.00 0.00 H new ATOM 280 N LYS A 18 3.011 -8.203 1.248 1.00 0.00 N ATOM 281 CA LYS A 18 4.225 -8.597 1.957 1.00 0.00 C ATOM 282 C LYS A 18 4.877 -7.405 2.662 1.00 0.00 C ATOM 283 O LYS A 18 6.064 -7.439 2.982 1.00 0.00 O ATOM 284 CB LYS A 18 5.216 -9.257 0.987 1.00 0.00 C ATOM 285 CG LYS A 18 6.161 -8.282 0.296 1.00 0.00 C ATOM 286 CD LYS A 18 6.458 -8.713 -1.131 1.00 0.00 C ATOM 287 CE LYS A 18 7.742 -9.524 -1.211 1.00 0.00 C ATOM 288 NZ LYS A 18 7.475 -10.988 -1.232 1.00 0.00 N ATOM 0 H LYS A 18 3.161 -7.908 0.283 1.00 0.00 H new ATOM 0 HA LYS A 18 3.945 -9.320 2.724 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.807 -9.992 1.534 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.655 -9.801 0.227 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.719 -7.286 0.292 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.092 -8.215 0.859 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.627 -9.306 -1.514 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.542 -7.833 -1.768 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.293 -9.243 -2.108 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.377 -9.283 -0.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.376 -11.504 -1.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.971 -11.262 -0.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.891 -11.222 -2.060 1.00 0.00 H new ATOM 302 N ALA A 19 4.096 -6.355 2.904 1.00 0.00 N ATOM 303 CA ALA A 19 4.608 -5.163 3.570 1.00 0.00 C ATOM 304 C ALA A 19 3.840 -4.883 4.858 1.00 0.00 C ATOM 305 O ALA A 19 4.430 -4.544 5.884 1.00 0.00 O ATOM 306 CB ALA A 19 4.533 -3.964 2.637 1.00 0.00 C ATOM 0 H ALA A 19 3.109 -6.306 2.649 1.00 0.00 H new ATOM 0 HA ALA A 19 5.651 -5.341 3.831 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.918 -3.081 3.147 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.131 -4.158 1.746 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.496 -3.792 2.348 1.00 0.00 H new ATOM 312 N LEU A 20 2.520 -5.025 4.796 1.00 0.00 N ATOM 313 CA LEU A 20 1.670 -4.787 5.955 1.00 0.00 C ATOM 314 C LEU A 20 1.408 -6.085 6.714 1.00 0.00 C ATOM 315 O LEU A 20 1.215 -6.077 7.930 1.00 0.00 O ATOM 316 CB LEU A 20 0.344 -4.159 5.522 1.00 0.00 C ATOM 317 CG LEU A 20 0.460 -3.075 4.449 1.00 0.00 C ATOM 318 CD1 LEU A 20 -0.822 -2.988 3.637 1.00 0.00 C ATOM 319 CD2 LEU A 20 0.783 -1.731 5.084 1.00 0.00 C ATOM 0 H LEU A 20 2.016 -5.304 3.954 1.00 0.00 H new ATOM 0 HA LEU A 20 2.190 -4.097 6.620 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.310 -4.948 5.150 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.141 -3.730 6.399 1.00 0.00 H new ATOM 0 HG LEU A 20 1.274 -3.342 3.776 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.720 -2.212 2.879 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.011 -3.946 3.152 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.655 -2.744 4.297 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.862 -0.971 4.307 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.010 -1.457 5.780 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.729 -1.800 5.621 1.00 0.00 H new ATOM 331 N GLY A 21 1.403 -7.200 5.988 1.00 0.00 N ATOM 332 CA GLY A 21 1.163 -8.487 6.610 1.00 0.00 C ATOM 333 C GLY A 21 -0.190 -9.065 6.244 1.00 0.00 C ATOM 334 O GLY A 21 -0.837 -9.719 7.062 1.00 0.00 O ATOM 0 H GLY A 21 1.561 -7.233 4.981 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.946 -9.184 6.310 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.229 -8.382 7.693 1.00 0.00 H new ATOM 338 N ILE A 22 -0.621 -8.820 5.010 1.00 0.00 N ATOM 339 CA ILE A 22 -1.906 -9.317 4.535 1.00 0.00 C ATOM 340 C ILE A 22 -1.736 -10.171 3.285 1.00 0.00 C ATOM 341 O ILE A 22 -0.617 -10.398 2.823 1.00 0.00 O ATOM 342 CB ILE A 22 -2.873 -8.160 4.221 1.00 0.00 C ATOM 343 CG1 ILE A 22 -2.256 -7.217 3.188 1.00 0.00 C ATOM 344 CG2 ILE A 22 -3.226 -7.404 5.493 1.00 0.00 C ATOM 345 CD1 ILE A 22 -3.151 -6.054 2.822 1.00 0.00 C ATOM 0 H ILE A 22 -0.098 -8.280 4.321 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.325 -9.926 5.336 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.790 -8.576 3.803 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.314 -6.831 3.577 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.021 -7.782 2.286 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.910 -6.590 5.254 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.703 -8.083 6.199 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.318 -6.997 5.938 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.649 -5.427 2.085 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.084 -6.431 2.403 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.365 -5.465 3.714 1.00 0.00 H new ATOM 357 N SER A 23 -2.853 -10.643 2.741 1.00 0.00 N ATOM 358 CA SER A 23 -2.828 -11.471 1.542 1.00 0.00 C ATOM 359 C SER A 23 -3.151 -10.645 0.303 1.00 0.00 C ATOM 360 O SER A 23 -3.445 -9.453 0.399 1.00 0.00 O ATOM 361 CB SER A 23 -3.824 -12.626 1.673 1.00 0.00 C ATOM 362 OG SER A 23 -3.333 -13.626 2.550 1.00 0.00 O ATOM 0 H SER A 23 -3.787 -10.466 3.112 1.00 0.00 H new ATOM 0 HA SER A 23 -1.823 -11.878 1.433 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.777 -12.248 2.044 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.014 -13.060 0.691 1.00 0.00 H new ATOM 0 HG SER A 23 -3.988 -14.352 2.618 1.00 0.00 H new ATOM 368 N ASP A 24 -3.095 -11.285 -0.860 1.00 0.00 N ATOM 369 CA ASP A 24 -3.383 -10.607 -2.120 1.00 0.00 C ATOM 370 C ASP A 24 -4.864 -10.254 -2.224 1.00 0.00 C ATOM 371 O ASP A 24 -5.234 -9.277 -2.876 1.00 0.00 O ATOM 372 CB ASP A 24 -2.972 -11.487 -3.302 1.00 0.00 C ATOM 373 CG ASP A 24 -3.158 -10.789 -4.634 1.00 0.00 C ATOM 374 OD1 ASP A 24 -2.353 -9.889 -4.952 1.00 0.00 O ATOM 375 OD2 ASP A 24 -4.109 -11.144 -5.361 1.00 0.00 O ATOM 0 H ASP A 24 -2.853 -12.271 -0.957 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.806 -9.683 -2.146 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.927 -11.777 -3.190 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.560 -12.404 -3.290 1.00 0.00 H new ATOM 380 N ALA A 25 -5.705 -11.056 -1.581 1.00 0.00 N ATOM 381 CA ALA A 25 -7.145 -10.831 -1.602 1.00 0.00 C ATOM 382 C ALA A 25 -7.506 -9.516 -0.919 1.00 0.00 C ATOM 383 O ALA A 25 -8.267 -8.714 -1.457 1.00 0.00 O ATOM 384 CB ALA A 25 -7.871 -11.990 -0.936 1.00 0.00 C ATOM 0 H ALA A 25 -5.414 -11.869 -1.038 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.462 -10.768 -2.643 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.945 -11.808 -0.959 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.648 -12.914 -1.470 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.541 -12.080 0.099 1.00 0.00 H new ATOM 390 N ALA A 26 -6.953 -9.302 0.271 1.00 0.00 N ATOM 391 CA ALA A 26 -7.217 -8.085 1.028 1.00 0.00 C ATOM 392 C ALA A 26 -6.808 -6.845 0.240 1.00 0.00 C ATOM 393 O ALA A 26 -7.410 -5.782 0.381 1.00 0.00 O ATOM 394 CB ALA A 26 -6.490 -8.128 2.364 1.00 0.00 C ATOM 0 H ALA A 26 -6.320 -9.956 0.731 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.290 -8.027 1.211 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -6.696 -7.213 2.920 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.836 -8.987 2.939 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.417 -8.215 2.192 1.00 0.00 H new ATOM 400 N VAL A 27 -5.781 -6.992 -0.589 1.00 0.00 N ATOM 401 CA VAL A 27 -5.291 -5.883 -1.400 1.00 0.00 C ATOM 402 C VAL A 27 -6.231 -5.599 -2.567 1.00 0.00 C ATOM 403 O VAL A 27 -6.548 -4.446 -2.855 1.00 0.00 O ATOM 404 CB VAL A 27 -3.879 -6.170 -1.947 1.00 0.00 C ATOM 405 CG1 VAL A 27 -3.346 -4.970 -2.718 1.00 0.00 C ATOM 406 CG2 VAL A 27 -2.934 -6.544 -0.815 1.00 0.00 C ATOM 0 H VAL A 27 -5.272 -7.867 -0.717 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.249 -5.008 -0.751 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.943 -7.014 -2.634 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.348 -5.194 -3.095 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.010 -4.751 -3.554 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.298 -4.105 -2.057 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.942 -6.743 -1.220 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.877 -5.721 -0.102 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.306 -7.436 -0.310 1.00 0.00 H new ATOM 416 N SER A 28 -6.673 -6.658 -3.236 1.00 0.00 N ATOM 417 CA SER A 28 -7.577 -6.521 -4.372 1.00 0.00 C ATOM 418 C SER A 28 -8.947 -6.023 -3.920 1.00 0.00 C ATOM 419 O SER A 28 -9.648 -5.342 -4.669 1.00 0.00 O ATOM 420 CB SER A 28 -7.720 -7.859 -5.102 1.00 0.00 C ATOM 421 OG SER A 28 -7.488 -7.709 -6.492 1.00 0.00 O ATOM 0 H SER A 28 -6.420 -7.620 -3.012 1.00 0.00 H new ATOM 0 HA SER A 28 -7.152 -5.787 -5.057 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.015 -8.580 -4.688 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.720 -8.261 -4.938 1.00 0.00 H new ATOM 0 HG SER A 28 -7.584 -8.578 -6.935 1.00 0.00 H new ATOM 427 N GLN A 29 -9.321 -6.366 -2.693 1.00 0.00 N ATOM 428 CA GLN A 29 -10.600 -5.954 -2.142 1.00 0.00 C ATOM 429 C GLN A 29 -10.600 -4.470 -1.779 1.00 0.00 C ATOM 430 O GLN A 29 -11.660 -3.855 -1.640 1.00 0.00 O ATOM 431 CB GLN A 29 -10.940 -6.790 -0.907 1.00 0.00 C ATOM 432 CG GLN A 29 -11.270 -8.241 -1.227 1.00 0.00 C ATOM 433 CD GLN A 29 -11.000 -9.169 -0.057 1.00 0.00 C ATOM 434 OE1 GLN A 29 -10.460 -8.754 0.967 1.00 0.00 O ATOM 435 NE2 GLN A 29 -11.370 -10.433 -0.205 1.00 0.00 N ATOM 0 H GLN A 29 -8.752 -6.930 -2.061 1.00 0.00 H new ATOM 0 HA GLN A 29 -11.358 -6.116 -2.908 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.098 -6.761 -0.216 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.789 -6.337 -0.394 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.319 -8.317 -1.513 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.681 -8.563 -2.086 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -11.815 -10.736 -1.071 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.210 -11.103 0.547 1.00 0.00 H new ATOM 444 N TRP A 30 -9.411 -3.899 -1.624 1.00 0.00 N ATOM 445 CA TRP A 30 -9.277 -2.488 -1.275 1.00 0.00 C ATOM 446 C TRP A 30 -10.070 -1.606 -2.232 1.00 0.00 C ATOM 447 O TRP A 30 -10.050 -1.811 -3.446 1.00 0.00 O ATOM 448 CB TRP A 30 -7.805 -2.072 -1.295 1.00 0.00 C ATOM 449 CG TRP A 30 -7.028 -2.553 -0.106 1.00 0.00 C ATOM 450 CD1 TRP A 30 -7.530 -3.079 1.050 1.00 0.00 C ATOM 451 CD2 TRP A 30 -5.602 -2.551 0.040 1.00 0.00 C ATOM 452 NE1 TRP A 30 -6.506 -3.404 1.905 1.00 0.00 N ATOM 453 CE2 TRP A 30 -5.312 -3.090 1.308 1.00 0.00 C ATOM 454 CE3 TRP A 30 -4.544 -2.147 -0.779 1.00 0.00 C ATOM 455 CZ2 TRP A 30 -4.008 -3.234 1.774 1.00 0.00 C ATOM 456 CZ3 TRP A 30 -3.251 -2.292 -0.313 1.00 0.00 C ATOM 457 CH2 TRP A 30 -2.992 -2.831 0.952 1.00 0.00 C ATOM 0 H TRP A 30 -8.525 -4.391 -1.734 1.00 0.00 H new ATOM 0 HA TRP A 30 -9.677 -2.356 -0.270 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -7.340 -2.457 -2.202 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -7.744 -0.985 -1.342 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -8.580 -3.219 1.261 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.616 -3.813 2.833 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.733 -1.730 -1.757 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.806 -3.649 2.750 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -2.425 -1.984 -0.937 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -1.970 -2.931 1.286 1.00 0.00 H new ATOM 468 N LYS A 31 -10.770 -0.624 -1.679 1.00 0.00 N ATOM 469 CA LYS A 31 -11.570 0.292 -2.482 1.00 0.00 C ATOM 470 C LYS A 31 -10.720 1.465 -2.966 1.00 0.00 C ATOM 471 O LYS A 31 -9.502 1.433 -2.874 1.00 0.00 O ATOM 472 CB LYS A 31 -12.770 0.800 -1.669 1.00 0.00 C ATOM 473 CG LYS A 31 -14.110 0.306 -2.185 1.00 0.00 C ATOM 474 CD LYS A 31 -15.260 1.130 -1.630 1.00 0.00 C ATOM 475 CE LYS A 31 -16.590 0.436 -1.843 1.00 0.00 C ATOM 476 NZ LYS A 31 -17.070 0.564 -3.248 1.00 0.00 N ATOM 0 H LYS A 31 -10.800 -0.441 -0.676 1.00 0.00 H new ATOM 0 HA LYS A 31 -11.941 -0.246 -3.355 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -12.653 0.488 -0.631 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -12.767 1.890 -1.676 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -14.121 0.352 -3.274 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -14.244 -0.740 -1.909 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -15.105 1.303 -0.565 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -15.276 2.107 -2.113 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -16.493 -0.619 -1.588 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -17.332 0.860 -1.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -17.982 0.075 -3.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -17.188 1.570 -3.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -16.375 0.136 -3.893 1.00 0.00 H new ATOM 490 N GLU A 32 -11.380 2.501 -3.479 1.00 0.00 N ATOM 491 CA GLU A 32 -10.690 3.684 -3.974 1.00 0.00 C ATOM 492 C GLU A 32 -9.674 4.185 -2.951 1.00 0.00 C ATOM 493 O GLU A 32 -8.654 4.774 -3.310 1.00 0.00 O ATOM 494 CB GLU A 32 -11.690 4.793 -4.301 1.00 0.00 C ATOM 495 CG GLU A 32 -11.510 5.387 -5.689 1.00 0.00 C ATOM 496 CD GLU A 32 -12.500 6.496 -5.983 1.00 0.00 C ATOM 497 OE1 GLU A 32 -12.900 7.200 -5.034 1.00 0.00 O ATOM 498 OE2 GLU A 32 -12.870 6.662 -7.164 1.00 0.00 O ATOM 0 H GLU A 32 -12.396 2.542 -3.562 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.161 3.408 -4.886 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -12.701 4.396 -4.214 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -11.594 5.587 -3.560 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -10.496 5.776 -5.785 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -11.621 4.599 -6.434 1.00 0.00 H new ATOM 505 N VAL A 33 -9.958 3.941 -1.675 1.00 0.00 N ATOM 506 CA VAL A 33 -9.069 4.360 -0.599 1.00 0.00 C ATOM 507 C VAL A 33 -8.803 3.206 0.362 1.00 0.00 C ATOM 508 O VAL A 33 -9.716 2.710 1.021 1.00 0.00 O ATOM 509 CB VAL A 33 -9.658 5.547 0.190 1.00 0.00 C ATOM 510 CG1 VAL A 33 -8.654 6.061 1.212 1.00 0.00 C ATOM 511 CG2 VAL A 33 -10.080 6.660 -0.755 1.00 0.00 C ATOM 0 H VAL A 33 -10.798 3.455 -1.362 1.00 0.00 H new ATOM 0 HA VAL A 33 -8.133 4.674 -1.061 1.00 0.00 H new ATOM 0 HB VAL A 33 -10.542 5.199 0.725 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -9.088 6.898 1.759 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -8.404 5.262 1.910 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -7.750 6.391 0.700 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -10.493 7.489 -0.180 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -9.214 7.006 -1.319 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -10.836 6.285 -1.445 1.00 0.00 H new ATOM 521 N ILE A 34 -7.545 2.781 0.436 1.00 0.00 N ATOM 522 CA ILE A 34 -7.159 1.681 1.316 1.00 0.00 C ATOM 523 C ILE A 34 -7.637 1.919 2.746 1.00 0.00 C ATOM 524 O ILE A 34 -7.933 3.049 3.131 1.00 0.00 O ATOM 525 CB ILE A 34 -5.631 1.476 1.324 1.00 0.00 C ATOM 526 CG1 ILE A 34 -4.912 2.817 1.484 1.00 0.00 C ATOM 527 CG2 ILE A 34 -5.182 0.777 0.051 1.00 0.00 C ATOM 528 CD1 ILE A 34 -3.432 2.675 1.766 1.00 0.00 C ATOM 0 H ILE A 34 -6.776 3.181 -0.102 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.637 0.784 0.923 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.371 0.844 2.173 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.047 3.404 0.575 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.377 3.376 2.296 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.101 0.640 0.073 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.669 -0.195 -0.022 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.453 1.384 -0.813 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.985 3.664 1.868 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.290 2.115 2.690 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.954 2.144 0.943 1.00 0.00 H new ATOM 540 N PRO A 35 -7.723 0.848 3.555 1.00 0.00 N ATOM 541 CA PRO A 35 -8.171 0.942 4.948 1.00 0.00 C ATOM 542 C PRO A 35 -7.450 2.041 5.722 1.00 0.00 C ATOM 543 O PRO A 35 -6.550 2.698 5.197 1.00 0.00 O ATOM 544 CB PRO A 35 -7.827 -0.432 5.523 1.00 0.00 C ATOM 545 CG PRO A 35 -7.865 -1.349 4.351 1.00 0.00 C ATOM 546 CD PRO A 35 -7.392 -0.540 3.175 1.00 0.00 C ATOM 0 HA PRO A 35 -9.228 1.198 5.018 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -6.844 -0.430 5.993 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -8.545 -0.734 6.286 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -7.223 -2.215 4.512 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -8.874 -1.727 4.184 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -6.323 -0.665 3.006 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -7.897 -0.836 2.255 1.00 0.00 H new ATOM 554 N GLU A 36 -7.855 2.236 6.973 1.00 0.00 N ATOM 555 CA GLU A 36 -7.254 3.255 7.824 1.00 0.00 C ATOM 556 C GLU A 36 -5.972 2.739 8.474 1.00 0.00 C ATOM 557 O GLU A 36 -5.043 3.506 8.730 1.00 0.00 O ATOM 558 CB GLU A 36 -8.248 3.692 8.903 1.00 0.00 C ATOM 559 CG GLU A 36 -7.692 4.726 9.870 1.00 0.00 C ATOM 560 CD GLU A 36 -8.520 4.845 11.134 1.00 0.00 C ATOM 561 OE1 GLU A 36 -9.530 5.581 11.114 1.00 0.00 O ATOM 562 OE2 GLU A 36 -8.159 4.205 12.143 1.00 0.00 O ATOM 0 H GLU A 36 -8.599 1.700 7.420 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.000 4.112 7.201 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.136 4.100 8.421 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.566 2.815 9.467 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.669 4.458 10.134 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -7.650 5.696 9.375 1.00 0.00 H new ATOM 569 N LYS A 37 -5.931 1.438 8.742 1.00 0.00 N ATOM 570 CA LYS A 37 -4.765 0.824 9.365 1.00 0.00 C ATOM 571 C LYS A 37 -3.757 0.357 8.319 1.00 0.00 C ATOM 572 O LYS A 37 -2.574 0.189 8.618 1.00 0.00 O ATOM 573 CB LYS A 37 -5.192 -0.355 10.240 1.00 0.00 C ATOM 574 CG LYS A 37 -5.904 -1.456 9.471 1.00 0.00 C ATOM 575 CD LYS A 37 -7.161 -1.921 10.191 1.00 0.00 C ATOM 576 CE LYS A 37 -8.419 -1.437 9.488 1.00 0.00 C ATOM 577 NZ LYS A 37 -9.538 -1.208 10.444 1.00 0.00 N ATOM 0 H LYS A 37 -6.691 0.789 8.538 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.283 1.579 9.987 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.311 -0.774 10.726 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -5.849 0.009 11.030 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.166 -1.095 8.477 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.229 -2.301 9.335 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -7.169 -3.010 10.244 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.151 -1.552 11.217 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.203 -0.512 8.954 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.723 -2.172 8.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.377 -0.879 9.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.762 -2.097 10.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.258 -0.488 11.140 1.00 0.00 H new ATOM 591 N ASP A 38 -4.226 0.147 7.093 1.00 0.00 N ATOM 592 CA ASP A 38 -3.355 -0.302 6.014 1.00 0.00 C ATOM 593 C ASP A 38 -2.563 0.865 5.437 1.00 0.00 C ATOM 594 O ASP A 38 -1.372 0.741 5.152 1.00 0.00 O ATOM 595 CB ASP A 38 -4.176 -0.974 4.910 1.00 0.00 C ATOM 596 CG ASP A 38 -4.302 -2.472 5.110 1.00 0.00 C ATOM 597 OD1 ASP A 38 -3.551 -3.027 5.939 1.00 0.00 O ATOM 598 OD2 ASP A 38 -5.155 -3.090 4.438 1.00 0.00 O ATOM 0 H ASP A 38 -5.201 0.280 6.823 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.653 -1.028 6.425 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -5.171 -0.530 4.880 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -3.710 -0.778 3.944 1.00 0.00 H new ATOM 603 N ALA A 39 -3.231 2.003 5.273 1.00 0.00 N ATOM 604 CA ALA A 39 -2.587 3.195 4.737 1.00 0.00 C ATOM 605 C ALA A 39 -1.574 3.760 5.727 1.00 0.00 C ATOM 606 O ALA A 39 -0.619 4.433 5.336 1.00 0.00 O ATOM 607 CB ALA A 39 -3.629 4.247 4.388 1.00 0.00 C ATOM 0 H ALA A 39 -4.217 2.124 5.504 1.00 0.00 H new ATOM 0 HA ALA A 39 -2.054 2.914 3.829 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -3.133 5.132 3.989 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.314 3.847 3.641 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -4.187 4.517 5.284 1.00 0.00 H new ATOM 613 N TYR A 40 -1.788 3.484 7.009 1.00 0.00 N ATOM 614 CA TYR A 40 -0.895 3.964 8.055 1.00 0.00 C ATOM 615 C TYR A 40 0.462 3.272 7.974 1.00 0.00 C ATOM 616 O TYR A 40 1.493 3.924 7.801 1.00 0.00 O ATOM 617 CB TYR A 40 -1.523 3.730 9.431 1.00 0.00 C ATOM 618 CG TYR A 40 -0.627 4.122 10.582 1.00 0.00 C ATOM 619 CD1 TYR A 40 -0.472 5.454 10.943 1.00 0.00 C ATOM 620 CD2 TYR A 40 0.066 3.161 11.306 1.00 0.00 C ATOM 621 CE1 TYR A 40 0.348 5.817 11.995 1.00 0.00 C ATOM 622 CE2 TYR A 40 0.886 3.515 12.360 1.00 0.00 C ATOM 623 CZ TYR A 40 1.024 4.845 12.700 1.00 0.00 C ATOM 624 OH TYR A 40 1.841 5.202 13.749 1.00 0.00 O ATOM 0 H TYR A 40 -2.574 2.929 7.348 1.00 0.00 H new ATOM 0 HA TYR A 40 -0.742 5.033 7.909 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.453 4.295 9.497 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.783 2.676 9.527 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -1.001 6.219 10.393 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -0.038 2.119 11.041 1.00 0.00 H new ATOM 0 HE1 TYR A 40 0.458 6.857 12.263 1.00 0.00 H new ATOM 0 HE2 TYR A 40 1.416 2.755 12.915 1.00 0.00 H new ATOM 0 HH TYR A 40 2.242 4.398 14.140 1.00 0.00 H new ATOM 634 N ARG A 41 0.456 1.950 8.103 1.00 0.00 N ATOM 635 CA ARG A 41 1.688 1.167 8.047 1.00 0.00 C ATOM 636 C ARG A 41 2.440 1.421 6.744 1.00 0.00 C ATOM 637 O ARG A 41 3.667 1.318 6.696 1.00 0.00 O ATOM 638 CB ARG A 41 1.375 -0.323 8.184 1.00 0.00 C ATOM 639 CG ARG A 41 0.589 -0.667 9.438 1.00 0.00 C ATOM 640 CD ARG A 41 -0.263 -1.910 9.237 1.00 0.00 C ATOM 641 NE ARG A 41 -0.515 -2.611 10.494 1.00 0.00 N ATOM 642 CZ ARG A 41 -1.495 -3.494 10.666 1.00 0.00 C ATOM 643 NH1 ARG A 41 -2.316 -3.788 9.666 1.00 0.00 N ATOM 644 NH2 ARG A 41 -1.655 -4.086 11.842 1.00 0.00 N ATOM 0 H ARG A 41 -0.388 1.396 8.247 1.00 0.00 H new ATOM 0 HA ARG A 41 2.323 1.478 8.877 1.00 0.00 H new ATOM 0 HB2 ARG A 41 0.810 -0.649 7.311 1.00 0.00 H new ATOM 0 HB3 ARG A 41 2.310 -0.883 8.186 1.00 0.00 H new ATOM 0 HG2 ARG A 41 1.277 -0.827 10.268 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.050 0.173 9.711 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.213 -1.629 8.782 1.00 0.00 H new ATOM 0 HD3 ARG A 41 0.237 -2.583 8.541 1.00 0.00 H new ATOM 0 HE ARG A 41 0.096 -2.412 11.286 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -2.198 -3.336 8.759 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -3.066 -4.466 9.804 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -1.027 -3.864 12.614 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -2.406 -4.763 11.974 1.00 0.00 H new ATOM 658 N LEU A 42 1.699 1.753 5.691 1.00 0.00 N ATOM 659 CA LEU A 42 2.300 2.019 4.389 1.00 0.00 C ATOM 660 C LEU A 42 3.315 3.154 4.477 1.00 0.00 C ATOM 661 O LEU A 42 4.422 3.051 3.948 1.00 0.00 O ATOM 662 CB LEU A 42 1.216 2.364 3.365 1.00 0.00 C ATOM 663 CG LEU A 42 0.643 1.168 2.602 1.00 0.00 C ATOM 664 CD1 LEU A 42 -0.583 1.583 1.803 1.00 0.00 C ATOM 665 CD2 LEU A 42 1.698 0.565 1.687 1.00 0.00 C ATOM 0 H LEU A 42 0.683 1.844 5.714 1.00 0.00 H new ATOM 0 HA LEU A 42 2.821 1.117 4.067 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.400 2.872 3.879 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.629 3.071 2.645 1.00 0.00 H new ATOM 0 HG LEU A 42 0.341 0.410 3.325 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.977 0.720 1.267 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.345 1.969 2.480 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.306 2.359 1.089 1.00 0.00 H new ATOM 0 HD21 LEU A 42 1.273 -0.284 1.152 1.00 0.00 H new ATOM 0 HD22 LEU A 42 2.030 1.316 0.970 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.548 0.231 2.282 1.00 0.00 H new ATOM 677 N GLU A 43 2.932 4.237 5.146 1.00 0.00 N ATOM 678 CA GLU A 43 3.809 5.392 5.302 1.00 0.00 C ATOM 679 C GLU A 43 5.162 4.983 5.878 1.00 0.00 C ATOM 680 O GLU A 43 6.179 5.621 5.611 1.00 0.00 O ATOM 681 CB GLU A 43 3.153 6.439 6.206 1.00 0.00 C ATOM 682 CG GLU A 43 3.965 7.715 6.351 1.00 0.00 C ATOM 683 CD GLU A 43 3.471 8.595 7.481 1.00 0.00 C ATOM 684 OE1 GLU A 43 3.627 8.198 8.655 1.00 0.00 O ATOM 685 OE2 GLU A 43 2.926 9.681 7.193 1.00 0.00 O ATOM 0 H GLU A 43 2.019 4.339 5.589 1.00 0.00 H new ATOM 0 HA GLU A 43 3.973 5.823 4.315 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.170 6.688 5.805 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.994 6.006 7.193 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.010 7.458 6.526 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.926 8.274 5.416 1.00 0.00 H new ATOM 692 N ILE A 44 5.166 3.914 6.667 1.00 0.00 N ATOM 693 CA ILE A 44 6.393 3.419 7.276 1.00 0.00 C ATOM 694 C ILE A 44 7.100 2.432 6.352 1.00 0.00 C ATOM 695 O ILE A 44 8.318 2.488 6.177 1.00 0.00 O ATOM 696 CB ILE A 44 6.115 2.734 8.625 1.00 0.00 C ATOM 697 CG1 ILE A 44 5.290 3.667 9.521 1.00 0.00 C ATOM 698 CG2 ILE A 44 7.425 2.336 9.295 1.00 0.00 C ATOM 699 CD1 ILE A 44 5.512 3.458 11.004 1.00 0.00 C ATOM 0 H ILE A 44 4.332 3.374 6.899 1.00 0.00 H new ATOM 0 HA ILE A 44 7.036 4.283 7.445 1.00 0.00 H new ATOM 0 HB ILE A 44 5.538 1.825 8.457 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.531 4.700 9.271 1.00 0.00 H new ATOM 0 HG13 ILE A 44 4.232 3.524 9.299 1.00 0.00 H new ATOM 0 HG21 ILE A 44 7.214 1.852 10.249 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.968 1.645 8.650 1.00 0.00 H new ATOM 0 HG23 ILE A 44 8.031 3.226 9.466 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.892 4.156 11.567 1.00 0.00 H new ATOM 0 HD12 ILE A 44 5.242 2.436 11.272 1.00 0.00 H new ATOM 0 HD13 ILE A 44 6.561 3.631 11.243 1.00 0.00 H new ATOM 711 N VAL A 45 6.325 1.528 5.763 1.00 0.00 N ATOM 712 CA VAL A 45 6.866 0.526 4.855 1.00 0.00 C ATOM 713 C VAL A 45 7.487 1.178 3.625 1.00 0.00 C ATOM 714 O VAL A 45 8.523 0.738 3.127 1.00 0.00 O ATOM 715 CB VAL A 45 5.770 -0.474 4.419 1.00 0.00 C ATOM 716 CG1 VAL A 45 5.100 -0.044 3.119 1.00 0.00 C ATOM 717 CG2 VAL A 45 6.346 -1.876 4.293 1.00 0.00 C ATOM 0 H VAL A 45 5.316 1.470 5.900 1.00 0.00 H new ATOM 0 HA VAL A 45 7.644 -0.016 5.393 1.00 0.00 H new ATOM 0 HB VAL A 45 5.003 -0.482 5.193 1.00 0.00 H new ATOM 0 HG11 VAL A 45 4.336 -0.772 2.845 1.00 0.00 H new ATOM 0 HG12 VAL A 45 4.638 0.934 3.254 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.846 0.014 2.327 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.560 -2.566 3.985 1.00 0.00 H new ATOM 0 HG22 VAL A 45 7.142 -1.877 3.548 1.00 0.00 H new ATOM 0 HG23 VAL A 45 6.750 -2.191 5.255 1.00 0.00 H new ATOM 727 N THR A 46 6.835 2.228 3.138 1.00 0.00 N ATOM 728 CA THR A 46 7.304 2.948 1.963 1.00 0.00 C ATOM 729 C THR A 46 8.438 3.916 2.306 1.00 0.00 C ATOM 730 O THR A 46 8.929 4.636 1.436 1.00 0.00 O ATOM 731 CB THR A 46 6.144 3.711 1.330 1.00 0.00 C ATOM 732 OG1 THR A 46 5.490 4.521 2.292 1.00 0.00 O ATOM 733 CG2 THR A 46 5.103 2.809 0.704 1.00 0.00 C ATOM 0 H THR A 46 5.976 2.600 3.542 1.00 0.00 H new ATOM 0 HA THR A 46 7.695 2.216 1.256 1.00 0.00 H new ATOM 0 HB THR A 46 6.594 4.318 0.544 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.729 4.032 2.668 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.307 3.416 0.273 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.566 2.208 -0.079 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.685 2.152 1.467 1.00 0.00 H new ATOM 741 N ALA A 47 8.855 3.933 3.571 1.00 0.00 N ATOM 742 CA ALA A 47 9.931 4.816 4.011 1.00 0.00 C ATOM 743 C ALA A 47 9.496 6.277 3.978 1.00 0.00 C ATOM 744 O ALA A 47 10.268 7.159 3.603 1.00 0.00 O ATOM 745 CB ALA A 47 11.170 4.614 3.150 1.00 0.00 C ATOM 0 H ALA A 47 8.464 3.346 4.308 1.00 0.00 H new ATOM 0 HA ALA A 47 10.173 4.560 5.042 1.00 0.00 H new ATOM 0 HB1 ALA A 47 11.963 5.280 3.491 1.00 0.00 H new ATOM 0 HB2 ALA A 47 11.505 3.580 3.231 1.00 0.00 H new ATOM 0 HB3 ALA A 47 10.931 4.838 2.110 1.00 0.00 H new ATOM 751 N GLY A 48 8.253 6.527 4.378 1.00 0.00 N ATOM 752 CA GLY A 48 7.735 7.883 4.392 1.00 0.00 C ATOM 753 C GLY A 48 7.474 8.423 2.999 1.00 0.00 C ATOM 754 O GLY A 48 7.487 9.635 2.786 1.00 0.00 O ATOM 0 H GLY A 48 7.595 5.814 4.693 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.809 7.908 4.967 1.00 0.00 H new ATOM 0 HA3 GLY A 48 8.445 8.534 4.903 1.00 0.00 H new ATOM 758 N ALA A 49 7.234 7.525 2.050 1.00 0.00 N ATOM 759 CA ALA A 49 6.967 7.924 0.674 1.00 0.00 C ATOM 760 C ALA A 49 5.564 8.504 0.535 1.00 0.00 C ATOM 761 O ALA A 49 5.381 9.591 -0.013 1.00 0.00 O ATOM 762 CB ALA A 49 7.145 6.740 -0.265 1.00 0.00 C ATOM 0 H ALA A 49 7.219 6.517 2.208 1.00 0.00 H new ATOM 0 HA ALA A 49 7.683 8.699 0.402 1.00 0.00 H new ATOM 0 HB1 ALA A 49 6.942 7.054 -1.289 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.168 6.370 -0.195 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.453 5.946 0.015 1.00 0.00 H new ATOM 768 N LEU A 50 4.575 7.771 1.037 1.00 0.00 N ATOM 769 CA LEU A 50 3.187 8.212 0.974 1.00 0.00 C ATOM 770 C LEU A 50 2.816 9.013 2.217 1.00 0.00 C ATOM 771 O LEU A 50 3.334 8.765 3.305 1.00 0.00 O ATOM 772 CB LEU A 50 2.254 7.007 0.830 1.00 0.00 C ATOM 773 CG LEU A 50 1.920 6.614 -0.610 1.00 0.00 C ATOM 774 CD1 LEU A 50 1.642 5.121 -0.705 1.00 0.00 C ATOM 775 CD2 LEU A 50 0.727 7.412 -1.115 1.00 0.00 C ATOM 0 H LEU A 50 4.710 6.868 1.492 1.00 0.00 H new ATOM 0 HA LEU A 50 3.074 8.856 0.102 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.711 6.151 1.327 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.324 7.222 1.357 1.00 0.00 H new ATOM 0 HG LEU A 50 2.780 6.844 -1.239 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.406 4.860 -1.737 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.523 4.566 -0.382 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.798 4.867 -0.064 1.00 0.00 H new ATOM 0 HD21 LEU A 50 0.502 7.121 -2.141 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -0.138 7.212 -0.483 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.961 8.476 -1.083 1.00 0.00 H new ATOM 787 N LYS A 51 1.917 9.977 2.048 1.00 0.00 N ATOM 788 CA LYS A 51 1.477 10.814 3.158 1.00 0.00 C ATOM 789 C LYS A 51 0.082 10.409 3.627 1.00 0.00 C ATOM 790 O LYS A 51 -0.866 10.388 2.843 1.00 0.00 O ATOM 791 CB LYS A 51 1.486 12.289 2.745 1.00 0.00 C ATOM 792 CG LYS A 51 2.297 13.174 3.678 1.00 0.00 C ATOM 793 CD LYS A 51 1.679 14.557 3.812 1.00 0.00 C ATOM 794 CE LYS A 51 2.732 15.611 4.114 1.00 0.00 C ATOM 795 NZ LYS A 51 2.259 16.590 5.133 1.00 0.00 N ATOM 0 H LYS A 51 1.479 10.198 1.154 1.00 0.00 H new ATOM 0 HA LYS A 51 2.171 10.672 3.986 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.889 12.373 1.736 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.460 12.655 2.710 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.361 12.706 4.660 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.316 13.265 3.301 1.00 0.00 H new ATOM 0 HD2 LYS A 51 1.159 14.815 2.890 1.00 0.00 H new ATOM 0 HD3 LYS A 51 0.933 14.548 4.607 1.00 0.00 H new ATOM 0 HE2 LYS A 51 3.640 15.125 4.471 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.992 16.139 3.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 3.005 17.292 5.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 1.407 17.072 4.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 2.035 16.090 6.017 1.00 0.00 H new ATOM 809 N TYR A 52 -0.033 10.086 4.911 1.00 0.00 N ATOM 810 CA TYR A 52 -1.311 9.682 5.486 1.00 0.00 C ATOM 811 C TYR A 52 -2.179 10.897 5.799 1.00 0.00 C ATOM 812 O TYR A 52 -1.723 11.852 6.429 1.00 0.00 O ATOM 813 CB TYR A 52 -1.084 8.862 6.758 1.00 0.00 C ATOM 814 CG TYR A 52 -2.309 8.101 7.212 1.00 0.00 C ATOM 815 CD1 TYR A 52 -3.368 8.753 7.830 1.00 0.00 C ATOM 816 CD2 TYR A 52 -2.405 6.728 7.024 1.00 0.00 C ATOM 817 CE1 TYR A 52 -4.488 8.059 8.248 1.00 0.00 C ATOM 818 CE2 TYR A 52 -3.520 6.027 7.439 1.00 0.00 C ATOM 819 CZ TYR A 52 -4.559 6.697 8.050 1.00 0.00 C ATOM 820 OH TYR A 52 -5.671 6.003 8.464 1.00 0.00 O ATOM 0 H TYR A 52 0.743 10.096 5.573 1.00 0.00 H new ATOM 0 HA TYR A 52 -1.832 9.067 4.752 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.271 8.157 6.586 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.763 9.529 7.558 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.316 9.820 7.987 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -1.594 6.200 6.545 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -5.303 8.581 8.727 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.578 4.959 7.286 1.00 0.00 H new ATOM 0 HH TYR A 52 -6.428 6.219 7.880 1.00 0.00 H new ATOM 830 N GLN A 53 -3.430 10.854 5.355 1.00 0.00 N ATOM 831 CA GLN A 53 -4.362 11.952 5.588 1.00 0.00 C ATOM 832 C GLN A 53 -5.649 11.446 6.235 1.00 0.00 C ATOM 833 O GLN A 53 -6.477 10.813 5.579 1.00 0.00 O ATOM 834 CB GLN A 53 -4.685 12.663 4.273 1.00 0.00 C ATOM 835 CG GLN A 53 -3.454 13.001 3.448 1.00 0.00 C ATOM 836 CD GLN A 53 -3.442 14.445 2.979 1.00 0.00 C ATOM 837 OE1 GLN A 53 -4.150 15.291 3.523 1.00 0.00 O ATOM 838 NE2 GLN A 53 -2.635 14.729 1.964 1.00 0.00 N ATOM 0 H GLN A 53 -3.823 10.071 4.832 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.888 12.659 6.268 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -5.347 12.031 3.681 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -5.230 13.581 4.490 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -2.560 12.808 4.041 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -3.410 12.341 2.581 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.066 13.994 1.544 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.584 15.682 1.604 1.00 0.00 H new ATOM 847 N GLU A 54 -5.808 11.731 7.523 1.00 0.00 N ATOM 848 CA GLU A 54 -6.993 11.307 8.260 1.00 0.00 C ATOM 849 C GLU A 54 -8.263 11.883 7.641 1.00 0.00 C ATOM 850 O GLU A 54 -9.358 11.364 7.855 1.00 0.00 O ATOM 851 CB GLU A 54 -6.887 11.735 9.725 1.00 0.00 C ATOM 852 CG GLU A 54 -6.743 13.237 9.910 1.00 0.00 C ATOM 853 CD GLU A 54 -7.135 13.692 11.302 1.00 0.00 C ATOM 854 OE1 GLU A 54 -8.191 13.246 11.798 1.00 0.00 O ATOM 855 OE2 GLU A 54 -6.386 14.496 11.896 1.00 0.00 O ATOM 0 H GLU A 54 -5.131 12.254 8.078 1.00 0.00 H new ATOM 0 HA GLU A 54 -7.050 10.220 8.207 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.774 11.395 10.260 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.030 11.237 10.179 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -5.710 13.526 9.714 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -7.363 13.751 9.175 1.00 0.00 H new ATOM 862 N ASN A 55 -8.112 12.959 6.873 1.00 0.00 N ATOM 863 CA ASN A 55 -9.250 13.607 6.225 1.00 0.00 C ATOM 864 C ASN A 55 -10.080 12.600 5.433 1.00 0.00 C ATOM 865 O ASN A 55 -11.280 12.779 5.255 1.00 0.00 O ATOM 866 CB ASN A 55 -8.767 14.725 5.301 1.00 0.00 C ATOM 867 CG ASN A 55 -7.999 15.799 6.046 1.00 0.00 C ATOM 868 OD1 ASN A 55 -6.842 16.082 5.730 1.00 0.00 O ATOM 869 ND2 ASN A 55 -8.638 16.404 7.039 1.00 0.00 N ATOM 0 H ASN A 55 -7.212 13.401 6.684 1.00 0.00 H new ATOM 0 HA ASN A 55 -9.882 14.033 7.004 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -8.132 14.301 4.523 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -9.625 15.176 4.801 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -8.171 17.135 7.575 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -9.596 16.138 7.266 1.00 0.00 H new ATOM 876 N ALA A 56 -9.430 11.542 4.962 1.00 0.00 N ATOM 877 CA ALA A 56 -10.110 10.509 4.191 1.00 0.00 C ATOM 878 C ALA A 56 -10.490 9.324 5.072 1.00 0.00 C ATOM 879 O ALA A 56 -11.430 8.593 4.774 1.00 0.00 O ATOM 880 CB ALA A 56 -9.236 10.052 3.033 1.00 0.00 C ATOM 0 H ALA A 56 -8.433 11.377 5.101 1.00 0.00 H new ATOM 0 HA ALA A 56 -11.029 10.937 3.790 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -9.757 9.280 2.466 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -9.023 10.899 2.381 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -8.301 9.648 3.420 1.00 0.00 H new ATOM 886 N TYR A 57 -9.748 9.135 6.159 1.00 0.00 N ATOM 887 CA TYR A 57 -10.000 8.036 7.082 1.00 0.00 C ATOM 888 C TYR A 57 -10.810 8.509 8.287 1.00 0.00 C ATOM 889 O TYR A 57 -10.690 7.961 9.382 1.00 0.00 O ATOM 890 CB TYR A 57 -8.690 7.416 7.550 1.00 0.00 C ATOM 891 CG TYR A 57 -7.708 7.161 6.429 1.00 0.00 C ATOM 892 CD1 TYR A 57 -7.832 6.044 5.612 1.00 0.00 C ATOM 893 CD2 TYR A 57 -6.656 8.037 6.188 1.00 0.00 C ATOM 894 CE1 TYR A 57 -6.937 5.806 4.587 1.00 0.00 C ATOM 895 CE2 TYR A 57 -5.757 7.806 5.164 1.00 0.00 C ATOM 896 CZ TYR A 57 -5.901 6.690 4.368 1.00 0.00 C ATOM 897 OH TYR A 57 -5.008 6.456 3.348 1.00 0.00 O ATOM 0 H TYR A 57 -8.964 9.732 6.422 1.00 0.00 H new ATOM 0 HA TYR A 57 -10.578 7.281 6.550 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.227 8.075 8.284 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -8.903 6.475 8.056 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -8.642 5.350 5.781 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -6.539 8.912 6.811 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -7.048 4.933 3.961 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -4.946 8.497 4.988 1.00 0.00 H new ATOM 0 HH TYR A 57 -5.337 5.723 2.786 1.00 0.00 H new ATOM 907 N ARG A 58 -11.640 9.528 8.078 1.00 0.00 N ATOM 908 CA ARG A 58 -12.460 10.072 9.150 1.00 0.00 C ATOM 909 C ARG A 58 -13.950 9.845 8.867 1.00 0.00 C ATOM 910 O ARG A 58 -14.740 9.627 9.787 1.00 0.00 O ATOM 911 CB ARG A 58 -12.190 11.566 9.328 1.00 0.00 C ATOM 912 CG ARG A 58 -12.380 12.376 8.055 1.00 0.00 C ATOM 913 CD ARG A 58 -12.740 13.820 8.361 1.00 0.00 C ATOM 914 NE ARG A 58 -12.390 14.718 7.262 1.00 0.00 N ATOM 915 CZ ARG A 58 -12.280 16.037 7.390 1.00 0.00 C ATOM 916 NH1 ARG A 58 -12.480 16.617 8.567 1.00 0.00 N ATOM 917 NH2 ARG A 58 -11.960 16.781 6.340 1.00 0.00 N ATOM 0 H ARG A 58 -11.760 9.991 7.177 1.00 0.00 H new ATOM 0 HA ARG A 58 -12.195 9.551 10.070 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -12.853 11.957 10.100 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -11.170 11.702 9.686 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -11.465 12.346 7.464 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -13.166 11.925 7.449 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -13.809 13.892 8.561 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -12.224 14.138 9.267 1.00 0.00 H new ATOM 0 HE ARG A 58 -12.220 14.309 6.343 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -12.720 16.050 9.381 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -12.394 17.629 8.658 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -11.798 16.342 5.434 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -11.876 17.793 6.438 1.00 0.00 H new ATOM 931 N GLN A 59 -14.320 9.896 7.593 1.00 0.00 N ATOM 932 CA GLN A 59 -15.710 9.696 7.193 1.00 0.00 C ATOM 933 C GLN A 59 -16.030 8.211 7.073 1.00 0.00 C ATOM 934 O GLN A 59 -17.020 7.737 7.625 1.00 0.00 O ATOM 935 CB GLN A 59 -15.980 10.398 5.860 1.00 0.00 C ATOM 936 CG GLN A 59 -15.800 11.905 5.918 1.00 0.00 C ATOM 937 CD GLN A 59 -16.970 12.612 6.574 1.00 0.00 C ATOM 938 OE1 GLN A 59 -17.830 13.165 5.895 1.00 0.00 O ATOM 939 NE2 GLN A 59 -17.000 12.594 7.900 1.00 0.00 N ATOM 0 H GLN A 59 -13.679 10.074 6.820 1.00 0.00 H new ATOM 0 HA GLN A 59 -16.353 10.127 7.961 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -15.311 9.990 5.102 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -16.998 10.174 5.541 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -14.887 12.136 6.467 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -15.670 12.290 4.907 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -16.261 12.121 8.420 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -17.762 13.053 8.399 1.00 0.00 H new ATOM 948 N ALA A 60 -15.190 7.482 6.351 1.00 0.00 N ATOM 949 CA ALA A 60 -15.380 6.050 6.159 1.00 0.00 C ATOM 950 C ALA A 60 -14.080 5.286 6.339 1.00 0.00 C ATOM 951 O ALA A 60 -13.110 5.502 5.604 1.00 0.00 O ATOM 952 CB ALA A 60 -15.970 5.778 4.781 1.00 0.00 C ATOM 0 H ALA A 60 -14.365 7.861 5.886 1.00 0.00 H new ATOM 0 HA ALA A 60 -16.077 5.700 6.920 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -16.107 4.705 4.649 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -16.933 6.281 4.692 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -15.292 6.154 4.014 1.00 0.00 H new ATOM 958 N ALA A 61 -14.050 4.392 7.323 1.00 0.00 N ATOM 959 CA ALA A 61 -12.860 3.596 7.599 1.00 0.00 C ATOM 960 C ALA A 61 -13.150 2.106 7.453 1.00 0.00 C ATOM 961 O ALA A 61 -12.860 1.551 6.374 1.00 0.00 O ATOM 962 CB ALA A 61 -12.330 3.899 8.995 1.00 0.00 C ATOM 963 OXT ALA A 61 -13.660 1.507 8.424 1.00 0.00 O ATOM 0 H ALA A 61 -14.837 4.201 7.943 1.00 0.00 H new ATOM 0 HA ALA A 61 -12.097 3.865 6.868 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -11.442 3.297 9.186 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -12.074 4.956 9.065 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -13.095 3.661 9.734 1.00 0.00 H new TER 969 ALA A 61