USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 629 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 55 THR OG1 : rot 116:sc= 0.721 USER MOD Set 1.2: A 57 SER OG : rot -80:sc= 0.947 USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc= 0.285 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.302 K(o=0.59,f=-0.042) USER MOD Set 3.1: A 6 LYS NZ :NH3+ 173:sc= 1.24 (180deg=-0.0161) USER MOD Set 3.2: A 12 THR OG1 : rot 158:sc= 1.1 USER MOD Single : A 1 MET CE :methyl 156:sc= -0.153 (180deg=-0.913) USER MOD Single : A 1 MET N :NH3+ -176:sc= 2.46 (180deg=2.21) USER MOD Single : A 2 GLN : amide:sc= -0.102 K(o=-0.1,f=-1.2) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 174:sc= 0.881 (180deg=0.662) USER MOD Single : A 14 THR OG1 : rot -91:sc= 0.157 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 173:sc= 1.25 (180deg=1.14) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc=-0.00327 K(o=-0.0033,f=-1.5) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.172 X(o=-0.17,f=-0.63) USER MOD Single : A 41 GLN : amide:sc= -0.116 K(o=-0.12,f=-4.8!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 59 TYR OH : rot 100:sc= 0.241 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 62 GLN : amide:sc=-0.000269 K(o=-0.00027,f=-0.94) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 73:sc= 0.821 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.637 X(o=-0.64,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.261 -7.887 -5.037 1.00 9.67 N ATOM 2 CA MET A 1 11.361 -7.662 -3.479 1.00 10.38 C ATOM 3 C MET A 1 9.946 -7.987 -2.834 1.00 9.62 C ATOM 4 O MET A 1 8.881 -7.530 -3.259 1.00 9.62 O ATOM 5 CB MET A 1 11.696 -6.186 -3.104 1.00 13.77 C ATOM 6 CG MET A 1 11.701 -5.817 -1.628 1.00 16.29 C ATOM 7 SD MET A 1 12.387 -4.168 -1.360 1.00 17.17 S ATOM 8 CE MET A 1 10.822 -3.358 -1.861 1.00 16.11 C ATOM 0 H1 MET A 1 12.196 -7.745 -5.469 1.00 9.67 H new ATOM 0 H2 MET A 1 10.935 -8.856 -5.228 1.00 9.67 H new ATOM 0 H3 MET A 1 10.585 -7.209 -5.443 1.00 9.67 H new ATOM 0 HA MET A 1 12.158 -8.308 -3.111 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.679 -5.951 -3.512 1.00 13.77 H new ATOM 0 HB3 MET A 1 10.978 -5.540 -3.609 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.684 -5.857 -1.239 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.284 -6.550 -1.071 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.767 -2.365 -1.415 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.789 -3.270 -2.947 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.977 -3.956 -1.520 1.00 16.11 H new ATOM 20 N GLN A 2 9.886 -8.703 -1.712 1.00 9.27 N ATOM 21 CA GLN A 2 8.681 -9.188 -1.018 1.00 9.07 C ATOM 22 C GLN A 2 8.309 -8.143 -0.005 1.00 8.72 C ATOM 23 O GLN A 2 9.170 -7.658 0.774 1.00 8.22 O ATOM 24 CB GLN A 2 9.034 -10.497 -0.363 1.00 14.46 C ATOM 25 CG GLN A 2 7.913 -11.099 0.552 1.00 17.01 C ATOM 26 CD GLN A 2 8.194 -12.544 0.866 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.319 -13.381 0.810 1.00 21.89 O ATOM 28 NE2 GLN A 2 9.396 -12.749 1.454 1.00 19.49 N ATOM 0 H GLN A 2 10.737 -8.983 -1.224 1.00 9.27 H new ATOM 0 HA GLN A 2 7.836 -9.351 -1.687 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.277 -11.222 -1.140 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.935 -10.357 0.235 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.848 -10.528 1.478 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.947 -11.012 0.055 1.00 17.01 H new ATOM 0 HE21 GLN A 2 10.091 -12.003 1.468 1.00 19.49 H new ATOM 0 HE22 GLN A 2 9.607 -13.650 1.883 1.00 19.49 H new ATOM 37 N ILE A 3 6.993 -7.783 0.076 1.00 5.87 N ATOM 38 CA ILE A 3 6.459 -6.965 1.152 1.00 5.07 C ATOM 39 C ILE A 3 5.178 -7.549 1.600 1.00 4.01 C ATOM 40 O ILE A 3 4.626 -8.358 0.866 1.00 4.61 O ATOM 41 CB ILE A 3 6.256 -5.520 0.770 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.368 -5.500 -0.502 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.617 -4.821 0.497 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.979 -4.059 -0.872 1.00 10.83 C ATOM 0 H ILE A 3 6.294 -8.063 -0.612 1.00 5.87 H new ATOM 0 HA ILE A 3 7.196 -6.965 1.955 1.00 5.07 H new ATOM 0 HB ILE A 3 5.776 -4.977 1.584 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.903 -5.962 -1.332 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.469 -6.093 -0.333 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.443 -3.780 0.224 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.234 -4.862 1.395 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.130 -5.330 -0.319 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.357 -4.068 -1.767 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.424 -3.609 -0.049 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.880 -3.477 -1.063 1.00 10.83 H new ATOM 56 N PHE A 4 4.779 -7.181 2.842 1.00 4.55 N ATOM 57 CA PHE A 4 3.539 -7.650 3.379 1.00 4.68 C ATOM 58 C PHE A 4 2.574 -6.484 3.745 1.00 5.30 C ATOM 59 O PHE A 4 2.881 -5.527 4.467 1.00 5.58 O ATOM 60 CB PHE A 4 3.777 -8.452 4.660 1.00 4.83 C ATOM 61 CG PHE A 4 4.791 -9.586 4.445 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.581 -10.620 3.538 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.954 -9.546 5.161 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.540 -11.620 3.359 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.975 -10.528 4.965 1.00 10.61 C ATOM 66 CZ PHE A 4 6.773 -11.526 3.986 1.00 8.90 C ATOM 0 H PHE A 4 5.310 -6.568 3.461 1.00 4.55 H new ATOM 0 HA PHE A 4 3.089 -8.267 2.601 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.138 -7.786 5.444 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.832 -8.870 5.007 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.666 -10.650 2.966 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.105 -8.760 5.887 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.320 -12.470 2.730 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.881 -10.507 5.553 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.570 -12.208 3.729 1.00 8.90 H new ATOM 76 N VAL A 5 1.374 -6.579 3.237 1.00 4.44 N ATOM 77 CA VAL A 5 0.240 -5.619 3.406 1.00 3.87 C ATOM 78 C VAL A 5 -0.749 -6.299 4.242 1.00 4.93 C ATOM 79 O VAL A 5 -1.364 -7.259 3.797 1.00 6.84 O ATOM 80 CB VAL A 5 -0.392 -5.123 2.134 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.464 -4.055 2.429 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.738 -4.568 1.221 1.00 9.13 C ATOM 0 H VAL A 5 1.113 -7.371 2.650 1.00 4.44 H new ATOM 0 HA VAL A 5 0.635 -4.710 3.859 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.904 -5.939 1.624 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.905 -3.714 1.492 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.242 -4.485 3.061 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.005 -3.211 2.943 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.306 -4.201 0.290 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.249 -3.751 1.731 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.452 -5.362 1.002 1.00 9.13 H new ATOM 92 N LYS A 6 -0.972 -5.812 5.494 1.00 6.04 N ATOM 93 CA LYS A 6 -1.879 -6.474 6.440 1.00 6.12 C ATOM 94 C LYS A 6 -3.218 -5.791 6.348 1.00 6.57 C ATOM 95 O LYS A 6 -3.333 -4.560 6.507 1.00 5.76 O ATOM 96 CB LYS A 6 -1.483 -6.188 7.977 1.00 7.45 C ATOM 97 CG LYS A 6 -0.046 -6.794 8.309 1.00 11.12 C ATOM 98 CD LYS A 6 -0.099 -8.380 8.338 1.00 14.54 C ATOM 99 CE LYS A 6 1.318 -8.962 8.381 1.00 18.84 C ATOM 100 NZ LYS A 6 1.247 -10.428 8.602 1.00 20.55 N ATOM 0 H LYS A 6 -0.533 -4.967 5.859 1.00 6.04 H new ATOM 0 HA LYS A 6 -1.854 -7.536 6.197 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.483 -5.114 8.164 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.230 -6.627 8.638 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.675 -6.463 7.562 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.299 -6.419 9.273 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.663 -8.715 9.208 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.624 -8.749 7.457 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.838 -8.750 7.447 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.892 -8.491 9.179 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 2.198 -10.839 8.513 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.876 -10.618 9.555 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.617 -10.856 7.893 1.00 20.55 H new ATOM 114 N THR A 7 -4.305 -6.584 6.105 1.00 7.41 N ATOM 115 CA THR A 7 -5.699 -6.058 6.058 1.00 7.48 C ATOM 116 C THR A 7 -6.239 -5.881 7.421 1.00 8.75 C ATOM 117 O THR A 7 -5.761 -6.503 8.361 1.00 8.58 O ATOM 118 CB THR A 7 -6.690 -6.716 5.056 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.355 -7.848 5.576 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.032 -7.171 3.751 1.00 9.17 C ATOM 0 H THR A 7 -4.239 -7.588 5.939 1.00 7.41 H new ATOM 0 HA THR A 7 -5.598 -5.077 5.594 1.00 7.48 H new ATOM 0 HB THR A 7 -7.400 -5.911 4.866 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.962 -8.211 4.898 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.784 -7.620 3.102 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.586 -6.312 3.250 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.257 -7.905 3.971 1.00 9.17 H new ATOM 128 N LEU A 8 -7.297 -5.047 7.693 1.00 9.84 N ATOM 129 CA LEU A 8 -7.697 -4.721 9.045 1.00 14.15 C ATOM 130 C LEU A 8 -8.339 -5.911 9.767 1.00 17.37 C ATOM 131 O LEU A 8 -8.074 -6.149 10.957 1.00 17.01 O ATOM 132 CB LEU A 8 -8.686 -3.515 8.943 1.00 16.63 C ATOM 133 CG LEU A 8 -9.193 -2.718 10.160 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.055 -2.041 10.902 1.00 19.31 C ATOM 135 CD2 LEU A 8 -10.322 -1.683 9.872 1.00 18.59 C ATOM 0 H LEU A 8 -7.867 -4.605 6.972 1.00 9.84 H new ATOM 0 HA LEU A 8 -6.822 -4.461 9.641 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.217 -2.791 8.277 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.573 -3.890 8.432 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.650 -3.483 10.787 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -8.453 -1.489 11.753 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -7.351 -2.795 11.255 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -7.542 -1.352 10.231 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -10.601 -1.181 10.799 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.965 -0.945 9.153 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -11.191 -2.197 9.462 1.00 18.59 H new ATOM 147 N THR A 9 -9.219 -6.578 9.081 1.00 18.33 N ATOM 148 CA THR A 9 -9.976 -7.708 9.468 1.00 19.24 C ATOM 149 C THR A 9 -9.148 -8.995 9.652 1.00 19.48 C ATOM 150 O THR A 9 -9.389 -9.700 10.606 1.00 23.14 O ATOM 151 CB THR A 9 -11.232 -7.903 8.701 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.897 -8.126 7.321 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.018 -6.622 8.729 1.00 19.70 C ATOM 0 H THR A 9 -9.441 -6.301 8.125 1.00 18.33 H new ATOM 0 HA THR A 9 -10.315 -7.457 10.473 1.00 19.24 H new ATOM 0 HB THR A 9 -11.791 -8.736 9.128 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.718 -8.258 6.802 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.944 -6.751 8.169 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.252 -6.361 9.761 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.429 -5.824 8.277 1.00 19.70 H new ATOM 161 N GLY A 10 -8.232 -9.319 8.714 1.00 19.43 N ATOM 162 CA GLY A 10 -7.460 -10.509 8.804 1.00 18.74 C ATOM 163 C GLY A 10 -7.137 -10.903 7.379 1.00 17.62 C ATOM 164 O GLY A 10 -7.985 -11.516 6.697 1.00 19.74 O ATOM 0 H GLY A 10 -8.032 -8.748 7.893 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.549 -10.341 9.379 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.016 -11.298 9.311 1.00 18.74 H new ATOM 168 N LYS A 11 -5.846 -10.786 6.990 1.00 13.56 N ATOM 169 CA LYS A 11 -5.247 -11.288 5.783 1.00 11.91 C ATOM 170 C LYS A 11 -3.913 -10.662 5.591 1.00 10.18 C ATOM 171 O LYS A 11 -3.692 -9.443 5.751 1.00 9.10 O ATOM 172 CB LYS A 11 -6.044 -11.004 4.419 1.00 13.43 C ATOM 173 CG LYS A 11 -5.397 -11.484 3.070 1.00 16.69 C ATOM 174 CD LYS A 11 -6.390 -11.504 1.874 1.00 17.92 C ATOM 175 CE LYS A 11 -5.755 -12.023 0.582 1.00 20.81 C ATOM 176 NZ LYS A 11 -6.760 -12.293 -0.455 1.00 21.93 N ATOM 0 H LYS A 11 -5.165 -10.298 7.572 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.229 -12.366 5.942 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.025 -11.471 4.503 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.208 -9.929 4.346 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.560 -10.830 2.825 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -4.989 -12.485 3.209 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.246 -12.129 2.129 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.770 -10.496 1.707 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.038 -11.290 0.210 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -5.198 -12.936 0.793 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -6.283 -12.545 -1.344 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.367 -13.081 -0.153 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.342 -11.444 -0.603 1.00 21.93 H new ATOM 190 N THR A 12 -2.918 -11.470 5.232 1.00 9.63 N ATOM 191 CA THR A 12 -1.609 -11.003 4.915 1.00 9.85 C ATOM 192 C THR A 12 -1.502 -11.017 3.414 1.00 11.66 C ATOM 193 O THR A 12 -1.493 -12.092 2.755 1.00 12.33 O ATOM 194 CB THR A 12 -0.545 -11.799 5.567 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.642 -11.623 6.995 1.00 10.91 O ATOM 196 CG2 THR A 12 0.834 -11.287 5.207 1.00 9.63 C ATOM 0 H THR A 12 -3.021 -12.482 5.158 1.00 9.63 H new ATOM 0 HA THR A 12 -1.461 -9.994 5.301 1.00 9.85 H new ATOM 0 HB THR A 12 -0.674 -12.832 5.244 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.210 -12.377 7.448 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.589 -11.896 5.704 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.973 -11.345 4.128 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.933 -10.251 5.530 1.00 9.63 H new ATOM 204 N ILE A 13 -1.330 -9.855 2.802 1.00 10.42 N ATOM 205 CA ILE A 13 -1.201 -9.752 1.393 1.00 11.84 C ATOM 206 C ILE A 13 0.232 -9.631 1.065 1.00 10.55 C ATOM 207 O ILE A 13 0.882 -8.630 1.394 1.00 11.92 O ATOM 208 CB ILE A 13 -1.904 -8.575 0.710 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.382 -8.431 1.167 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.813 -8.800 -0.853 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.013 -7.146 0.538 1.00 16.46 C ATOM 0 H ILE A 13 -1.278 -8.961 3.291 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.689 -10.652 1.017 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.410 -7.645 0.992 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.952 -9.310 0.866 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.431 -8.376 2.254 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.306 -7.976 -1.369 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.766 -8.842 -1.154 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.304 -9.737 -1.115 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.049 -7.053 0.863 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.451 -6.269 0.860 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.979 -7.219 -0.549 1.00 16.46 H new ATOM 223 N THR A 14 0.760 -10.731 0.402 1.00 9.39 N ATOM 224 CA THR A 14 2.207 -10.780 0.060 1.00 9.63 C ATOM 225 C THR A 14 2.399 -10.305 -1.321 1.00 11.20 C ATOM 226 O THR A 14 1.835 -10.895 -2.253 1.00 11.63 O ATOM 227 CB THR A 14 2.748 -12.130 0.182 1.00 10.38 C ATOM 228 OG1 THR A 14 2.576 -12.550 1.532 1.00 16.30 O ATOM 229 CG2 THR A 14 4.258 -12.246 -0.064 1.00 11.66 C ATOM 0 H THR A 14 0.221 -11.548 0.114 1.00 9.39 H new ATOM 0 HA THR A 14 2.738 -10.138 0.763 1.00 9.63 H new ATOM 0 HB THR A 14 2.223 -12.721 -0.568 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.371 -12.310 2.053 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.566 -13.285 0.049 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.489 -11.907 -1.074 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.793 -11.629 0.658 1.00 11.66 H new ATOM 237 N LEU A 15 3.051 -9.144 -1.514 1.00 8.29 N ATOM 238 CA LEU A 15 3.219 -8.559 -2.862 1.00 9.03 C ATOM 239 C LEU A 15 4.632 -8.648 -3.348 1.00 8.59 C ATOM 240 O LEU A 15 5.533 -8.834 -2.507 1.00 7.79 O ATOM 241 CB LEU A 15 2.800 -7.084 -2.943 1.00 11.08 C ATOM 242 CG LEU A 15 1.363 -6.736 -2.464 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.212 -5.216 -2.388 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.369 -7.256 -3.489 1.00 15.27 C ATOM 0 H LEU A 15 3.468 -8.594 -0.763 1.00 8.29 H new ATOM 0 HA LEU A 15 2.561 -9.156 -3.493 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.506 -6.498 -2.354 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.901 -6.759 -3.978 1.00 11.08 H new ATOM 0 HG LEU A 15 1.183 -7.184 -1.487 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.205 -4.967 -2.052 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.940 -4.813 -1.684 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.383 -4.784 -3.374 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.645 -7.019 -3.166 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.562 -6.786 -4.454 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.476 -8.337 -3.584 1.00 15.27 H new ATOM 256 N GLU A 16 4.859 -8.577 -4.662 1.00 11.04 N ATOM 257 CA GLU A 16 6.181 -8.649 -5.217 1.00 11.50 C ATOM 258 C GLU A 16 6.320 -7.429 -5.988 1.00 10.13 C ATOM 259 O GLU A 16 5.621 -7.114 -6.975 1.00 9.83 O ATOM 260 CB GLU A 16 6.342 -9.888 -6.098 1.00 17.22 C ATOM 261 CG GLU A 16 7.799 -10.289 -6.504 1.00 23.33 C ATOM 262 CD GLU A 16 8.653 -10.631 -5.314 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.295 -11.527 -4.528 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.752 -9.987 -5.176 1.00 28.90 O ATOM 0 H GLU A 16 4.121 -8.468 -5.357 1.00 11.04 H new ATOM 0 HA GLU A 16 6.948 -8.736 -4.448 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.891 -10.733 -5.579 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.767 -9.731 -7.011 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.763 -11.144 -7.179 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.259 -9.468 -7.054 1.00 23.33 H new ATOM 271 N VAL A 17 7.339 -6.690 -5.592 1.00 8.99 N ATOM 272 CA VAL A 17 7.546 -5.290 -5.987 1.00 8.85 C ATOM 273 C VAL A 17 8.993 -4.940 -6.146 1.00 8.04 C ATOM 274 O VAL A 17 9.874 -5.594 -5.648 1.00 8.99 O ATOM 275 CB VAL A 17 6.890 -4.310 -4.953 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.393 -4.470 -4.955 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.576 -4.349 -3.553 1.00 10.54 C ATOM 0 H VAL A 17 8.068 -7.045 -4.973 1.00 8.99 H new ATOM 0 HA VAL A 17 7.065 -5.179 -6.959 1.00 8.85 H new ATOM 0 HB VAL A 17 7.075 -3.285 -5.274 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.953 -3.783 -4.232 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.005 -4.249 -5.949 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.136 -5.494 -4.685 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.076 -3.649 -2.883 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.507 -5.356 -3.142 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.625 -4.069 -3.654 1.00 10.54 H new ATOM 287 N GLU A 18 9.264 -3.877 -6.967 1.00 7.29 N ATOM 288 CA GLU A 18 10.530 -3.170 -7.147 1.00 7.08 C ATOM 289 C GLU A 18 10.584 -1.905 -6.259 1.00 6.45 C ATOM 290 O GLU A 18 9.579 -1.273 -5.943 1.00 5.28 O ATOM 291 CB GLU A 18 10.930 -3.015 -8.638 1.00 10.28 C ATOM 292 CG GLU A 18 9.989 -2.262 -9.562 1.00 12.65 C ATOM 293 CD GLU A 18 10.400 -2.528 -10.970 1.00 14.15 C ATOM 294 OE1 GLU A 18 11.239 -1.789 -11.566 1.00 14.33 O ATOM 295 OE2 GLU A 18 9.785 -3.404 -11.560 1.00 18.17 O ATOM 0 H GLU A 18 8.532 -3.479 -7.556 1.00 7.29 H new ATOM 0 HA GLU A 18 11.346 -3.787 -6.772 1.00 7.08 H new ATOM 0 HB2 GLU A 18 11.899 -2.516 -8.672 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.071 -4.014 -9.050 1.00 10.28 H new ATOM 0 HG2 GLU A 18 8.960 -2.584 -9.400 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.026 -1.193 -9.352 1.00 12.65 H new ATOM 302 N PRO A 19 11.780 -1.509 -5.794 1.00 7.24 N ATOM 303 CA PRO A 19 11.856 -0.462 -4.756 1.00 7.07 C ATOM 304 C PRO A 19 11.831 0.939 -5.372 1.00 6.65 C ATOM 305 O PRO A 19 11.819 1.927 -4.691 1.00 6.37 O ATOM 306 CB PRO A 19 13.277 -0.741 -4.134 1.00 7.61 C ATOM 307 CG PRO A 19 14.071 -1.491 -5.245 1.00 8.16 C ATOM 308 CD PRO A 19 12.990 -2.359 -5.795 1.00 7.49 C ATOM 0 HA PRO A 19 11.027 -0.491 -4.049 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.774 0.188 -3.855 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.199 -1.345 -3.230 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.482 -0.813 -5.993 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.905 -2.067 -4.844 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.232 -2.701 -6.801 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.848 -3.249 -5.182 1.00 7.49 H new ATOM 316 N SER A 20 11.815 1.004 -6.693 1.00 6.80 N ATOM 317 CA SER A 20 11.532 2.173 -7.457 1.00 6.28 C ATOM 318 C SER A 20 10.053 2.207 -7.938 1.00 8.45 C ATOM 319 O SER A 20 9.718 2.994 -8.749 1.00 7.26 O ATOM 320 CB SER A 20 12.517 2.359 -8.675 1.00 8.57 C ATOM 321 OG SER A 20 12.667 1.205 -9.474 1.00 11.13 O ATOM 0 H SER A 20 12.012 0.191 -7.277 1.00 6.80 H new ATOM 0 HA SER A 20 11.690 3.015 -6.783 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.156 3.176 -9.299 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.495 2.656 -8.296 1.00 8.57 H new ATOM 0 HG SER A 20 13.288 1.394 -10.208 1.00 11.13 H new ATOM 327 N ASP A 21 9.176 1.334 -7.333 1.00 7.50 N ATOM 328 CA ASP A 21 7.757 1.396 -7.639 1.00 7.70 C ATOM 329 C ASP A 21 7.124 2.434 -6.769 1.00 7.08 C ATOM 330 O ASP A 21 7.664 2.894 -5.784 1.00 8.11 O ATOM 331 CB ASP A 21 7.054 0.073 -7.639 1.00 11.00 C ATOM 332 CG ASP A 21 6.008 -0.133 -8.720 1.00 15.32 C ATOM 333 OD1 ASP A 21 5.915 0.654 -9.723 1.00 18.03 O ATOM 334 OD2 ASP A 21 5.294 -1.136 -8.506 1.00 14.36 O ATOM 0 H ASP A 21 9.443 0.616 -6.660 1.00 7.50 H new ATOM 0 HA ASP A 21 7.647 1.700 -8.680 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.804 -0.713 -7.734 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.574 -0.060 -6.669 1.00 11.00 H new ATOM 339 N THR A 22 5.909 2.908 -7.143 1.00 5.37 N ATOM 340 CA THR A 22 5.256 3.950 -6.411 1.00 6.01 C ATOM 341 C THR A 22 4.182 3.357 -5.492 1.00 8.01 C ATOM 342 O THR A 22 3.636 2.292 -5.779 1.00 8.11 O ATOM 343 CB THR A 22 4.606 5.115 -7.157 1.00 8.92 C ATOM 344 OG1 THR A 22 3.756 4.756 -8.222 1.00 10.22 O ATOM 345 CG2 THR A 22 5.726 5.906 -7.801 1.00 9.65 C ATOM 0 H THR A 22 5.387 2.567 -7.950 1.00 5.37 H new ATOM 0 HA THR A 22 6.109 4.399 -5.902 1.00 6.01 H new ATOM 0 HB THR A 22 4.006 5.644 -6.416 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.388 5.565 -8.634 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.307 6.751 -8.347 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.403 6.272 -7.029 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.275 5.265 -8.491 1.00 9.65 H new ATOM 353 N ILE A 23 3.749 4.159 -4.458 1.00 8.32 N ATOM 354 CA ILE A 23 2.655 3.788 -3.568 1.00 9.92 C ATOM 355 C ILE A 23 1.358 3.631 -4.415 1.00 10.01 C ATOM 356 O ILE A 23 0.555 2.711 -4.228 1.00 8.71 O ATOM 357 CB ILE A 23 2.449 4.693 -2.376 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.791 5.064 -1.724 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.499 4.138 -1.298 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.708 3.946 -1.390 1.00 12.30 C ATOM 0 H ILE A 23 4.163 5.066 -4.244 1.00 8.32 H new ATOM 0 HA ILE A 23 2.931 2.839 -3.108 1.00 9.92 H new ATOM 0 HB ILE A 23 1.965 5.578 -2.789 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.316 5.745 -2.394 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.582 5.616 -0.808 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.414 4.857 -0.483 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.515 3.966 -1.734 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.895 3.198 -0.913 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.616 4.343 -0.937 1.00 12.30 H new ATOM 0 HD12 ILE A 23 4.218 3.271 -0.689 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.964 3.402 -2.299 1.00 12.30 H new ATOM 372 N GLU A 24 1.150 4.541 -5.418 1.00 9.54 N ATOM 373 CA GLU A 24 0.140 4.447 -6.372 1.00 11.81 C ATOM 374 C GLU A 24 0.088 3.127 -7.115 1.00 11.14 C ATOM 375 O GLU A 24 -0.957 2.474 -7.165 1.00 10.62 O ATOM 376 CB GLU A 24 0.297 5.630 -7.374 1.00 19.24 C ATOM 377 CG GLU A 24 -0.768 5.533 -8.543 1.00 27.76 C ATOM 378 CD GLU A 24 -0.801 6.779 -9.361 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.230 7.028 -10.012 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.781 7.513 -9.410 1.00 34.80 O ATOM 0 H GLU A 24 1.735 5.368 -5.536 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.807 4.500 -5.836 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.177 6.576 -6.846 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.303 5.624 -7.793 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.530 4.683 -9.183 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.756 5.348 -8.121 1.00 27.76 H new ATOM 387 N ASN A 25 1.264 2.582 -7.577 1.00 9.43 N ATOM 388 CA ASN A 25 1.297 1.353 -8.334 1.00 10.96 C ATOM 389 C ASN A 25 0.959 0.239 -7.433 1.00 9.68 C ATOM 390 O ASN A 25 0.271 -0.685 -7.848 1.00 9.33 O ATOM 391 CB ASN A 25 2.646 1.142 -8.983 1.00 16.78 C ATOM 392 CG ASN A 25 2.470 1.773 -10.374 1.00 22.31 C ATOM 393 OD1 ASN A 25 1.922 1.120 -11.259 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.027 2.944 -10.604 1.00 24.70 N ATOM 0 H ASN A 25 2.181 3.000 -7.420 1.00 9.43 H new ATOM 0 HA ASN A 25 0.566 1.404 -9.141 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.444 1.626 -8.420 1.00 16.78 H new ATOM 0 HB3 ASN A 25 2.899 0.084 -9.050 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.013 3.340 -11.544 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.472 3.455 -9.842 1.00 24.70 H new ATOM 401 N VAL A 26 1.469 0.245 -6.208 1.00 6.52 N ATOM 402 CA VAL A 26 1.103 -0.754 -5.167 1.00 5.53 C ATOM 403 C VAL A 26 -0.407 -0.780 -4.916 1.00 4.42 C ATOM 404 O VAL A 26 -1.030 -1.863 -5.045 1.00 3.40 O ATOM 405 CB VAL A 26 1.895 -0.549 -3.868 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.439 -1.499 -2.749 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.350 -0.731 -4.265 1.00 8.12 C ATOM 0 H VAL A 26 2.149 0.936 -5.891 1.00 6.52 H new ATOM 0 HA VAL A 26 1.382 -1.734 -5.554 1.00 5.53 H new ATOM 0 HB VAL A 26 1.730 0.439 -3.438 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.030 -1.314 -1.852 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.385 -1.326 -2.532 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.579 -2.532 -3.069 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.985 -0.600 -3.389 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.494 -1.732 -4.671 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.616 0.008 -5.020 1.00 8.12 H new ATOM 417 N LYS A 27 -1.102 0.348 -4.753 1.00 2.64 N ATOM 418 CA LYS A 27 -2.526 0.450 -4.783 1.00 4.14 C ATOM 419 C LYS A 27 -3.272 -0.005 -6.062 1.00 5.58 C ATOM 420 O LYS A 27 -4.334 -0.593 -5.999 1.00 4.11 O ATOM 421 CB LYS A 27 -3.020 1.884 -4.373 1.00 3.97 C ATOM 422 CG LYS A 27 -2.608 2.264 -2.934 1.00 7.45 C ATOM 423 CD LYS A 27 -3.155 3.588 -2.451 1.00 9.02 C ATOM 424 CE LYS A 27 -2.564 4.787 -3.209 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.354 6.023 -2.977 1.00 15.47 N ATOM 0 H LYS A 27 -0.647 1.246 -4.590 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.801 -0.298 -4.040 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.613 2.617 -5.069 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.106 1.929 -4.460 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.942 1.479 -2.255 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.520 2.293 -2.877 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.239 3.591 -2.564 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -2.945 3.697 -1.387 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -1.534 4.948 -2.891 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.537 4.566 -4.276 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.863 6.834 -3.405 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.294 5.920 -3.409 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.458 6.181 -1.954 1.00 15.47 H new ATOM 439 N ALA A 28 -2.750 0.159 -7.277 1.00 6.61 N ATOM 440 CA ALA A 28 -3.117 -0.551 -8.535 1.00 7.74 C ATOM 441 C ALA A 28 -2.921 -2.058 -8.499 1.00 9.17 C ATOM 442 O ALA A 28 -3.661 -2.875 -9.008 1.00 11.45 O ATOM 443 CB ALA A 28 -2.381 0.040 -9.748 1.00 7.68 C ATOM 0 H ALA A 28 -2.005 0.837 -7.436 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.190 -0.387 -8.634 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.671 -0.501 -10.649 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.644 1.092 -9.856 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.305 -0.052 -9.601 1.00 7.68 H new ATOM 449 N LYS A 29 -1.895 -2.519 -7.788 1.00 8.96 N ATOM 450 CA LYS A 29 -1.620 -3.967 -7.618 1.00 7.90 C ATOM 451 C LYS A 29 -2.638 -4.613 -6.606 1.00 6.92 C ATOM 452 O LYS A 29 -3.080 -5.740 -6.821 1.00 6.87 O ATOM 453 CB LYS A 29 -0.170 -4.156 -7.241 1.00 10.28 C ATOM 454 CG LYS A 29 0.384 -5.557 -7.514 1.00 14.94 C ATOM 455 CD LYS A 29 0.660 -5.894 -9.020 1.00 19.69 C ATOM 456 CE LYS A 29 1.490 -7.178 -9.318 1.00 22.63 C ATOM 457 NZ LYS A 29 1.836 -7.201 -10.716 1.00 24.98 N ATOM 0 H LYS A 29 -1.227 -1.914 -7.311 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.775 -4.499 -8.557 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.431 -3.429 -7.788 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.052 -3.934 -6.180 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.314 -5.676 -6.957 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -0.320 -6.290 -7.119 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -0.300 -5.986 -9.528 1.00 19.69 H new ATOM 0 HD3 LYS A 29 1.177 -5.045 -9.468 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.392 -7.193 -8.707 1.00 22.63 H new ATOM 0 HE3 LYS A 29 0.915 -8.067 -9.058 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 2.391 -8.056 -10.922 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 0.968 -7.205 -11.288 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.400 -6.358 -10.948 1.00 24.98 H new ATOM 471 N ILE A 30 -3.043 -3.937 -5.491 1.00 4.57 N ATOM 472 CA ILE A 30 -4.145 -4.237 -4.573 1.00 5.58 C ATOM 473 C ILE A 30 -5.476 -4.233 -5.255 1.00 7.26 C ATOM 474 O ILE A 30 -6.319 -5.070 -4.913 1.00 9.46 O ATOM 475 CB ILE A 30 -4.254 -3.298 -3.403 1.00 5.36 C ATOM 476 CG1 ILE A 30 -3.035 -3.288 -2.400 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.574 -3.463 -2.591 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.968 -4.443 -1.386 1.00 2.00 C ATOM 0 H ILE A 30 -2.550 -3.093 -5.200 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.893 -5.233 -4.208 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.251 -2.332 -3.908 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.114 -3.293 -2.983 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -3.057 -2.349 -1.846 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.583 -2.754 -1.763 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.428 -3.272 -3.241 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.636 -4.478 -2.200 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -2.087 -4.323 -0.755 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -3.863 -4.434 -0.765 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.906 -5.392 -1.919 1.00 2.00 H new ATOM 490 N GLN A 31 -5.697 -3.388 -6.341 1.00 7.06 N ATOM 491 CA GLN A 31 -6.784 -3.673 -7.273 1.00 8.67 C ATOM 492 C GLN A 31 -6.715 -4.865 -8.180 1.00 10.90 C ATOM 493 O GLN A 31 -7.675 -5.564 -8.300 1.00 9.63 O ATOM 494 CB GLN A 31 -6.978 -2.400 -8.097 1.00 9.12 C ATOM 495 CG GLN A 31 -8.373 -2.220 -8.752 1.00 10.76 C ATOM 496 CD GLN A 31 -8.422 -1.094 -9.758 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.387 -0.511 -10.113 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.606 -0.675 -10.241 1.00 14.76 N ATOM 0 H GLN A 31 -5.148 -2.555 -6.554 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.619 -3.966 -6.637 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.787 -1.541 -7.453 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.224 -2.382 -8.884 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.658 -3.150 -9.244 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.111 -2.033 -7.972 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.467 -1.144 -9.959 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.643 0.112 -10.889 1.00 14.76 H new ATOM 507 N ASP A 32 -5.526 -5.202 -8.696 1.00 10.93 N ATOM 508 CA ASP A 32 -5.323 -6.453 -9.478 1.00 14.01 C ATOM 509 C ASP A 32 -5.479 -7.690 -8.626 1.00 14.04 C ATOM 510 O ASP A 32 -6.171 -8.602 -8.998 1.00 13.39 O ATOM 511 CB ASP A 32 -3.886 -6.372 -10.032 1.00 18.01 C ATOM 512 CG ASP A 32 -3.599 -7.528 -10.974 1.00 24.33 C ATOM 513 OD1 ASP A 32 -3.890 -7.341 -12.151 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.119 -8.606 -10.535 1.00 25.17 O ATOM 0 H ASP A 32 -4.685 -4.635 -8.593 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.071 -6.532 -10.267 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.748 -5.427 -10.558 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.173 -6.385 -9.207 1.00 18.01 H new ATOM 519 N LYS A 33 -4.918 -7.686 -7.420 1.00 14.22 N ATOM 520 CA LYS A 33 -4.946 -8.805 -6.438 1.00 14.00 C ATOM 521 C LYS A 33 -6.462 -8.910 -5.897 1.00 12.37 C ATOM 522 O LYS A 33 -7.109 -9.921 -6.103 1.00 12.17 O ATOM 523 CB LYS A 33 -3.975 -8.409 -5.268 1.00 18.62 C ATOM 524 CG LYS A 33 -2.458 -8.759 -5.571 1.00 24.00 C ATOM 525 CD LYS A 33 -2.178 -10.277 -5.573 1.00 27.61 C ATOM 526 CE LYS A 33 -0.742 -10.713 -5.587 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.654 -12.181 -5.885 1.00 30.06 N ATOM 0 H LYS A 33 -4.406 -6.876 -7.070 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.638 -9.759 -6.866 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.063 -7.340 -5.077 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.285 -8.922 -4.358 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.181 -8.343 -6.540 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.824 -8.279 -4.825 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.653 -10.709 -4.692 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.670 -10.709 -6.444 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.189 -10.148 -6.337 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.280 -10.501 -4.623 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.344 -12.474 -5.893 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.166 -12.715 -5.154 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.078 -12.373 -6.815 1.00 30.06 H new ATOM 541 N GLU A 34 -7.015 -7.804 -5.352 1.00 10.11 N ATOM 542 CA GLU A 34 -8.245 -7.852 -4.531 1.00 10.07 C ATOM 543 C GLU A 34 -9.460 -7.116 -5.006 1.00 9.32 C ATOM 544 O GLU A 34 -10.521 -7.179 -4.387 1.00 11.61 O ATOM 545 CB GLU A 34 -7.910 -7.390 -3.101 1.00 14.77 C ATOM 546 CG GLU A 34 -6.732 -8.167 -2.473 1.00 18.75 C ATOM 547 CD GLU A 34 -6.866 -9.691 -2.307 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.906 -10.210 -1.872 1.00 21.95 O ATOM 549 OE2 GLU A 34 -5.907 -10.450 -2.602 1.00 25.19 O ATOM 0 H GLU A 34 -6.629 -6.867 -5.466 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.547 -8.897 -4.603 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.669 -6.327 -3.116 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.792 -7.508 -2.472 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.847 -7.976 -3.080 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.541 -7.741 -1.488 1.00 18.75 H new ATOM 556 N GLY A 35 -9.336 -6.454 -6.184 1.00 7.22 N ATOM 557 CA GLY A 35 -10.393 -5.759 -6.889 1.00 6.29 C ATOM 558 C GLY A 35 -10.793 -4.367 -6.296 1.00 6.93 C ATOM 559 O GLY A 35 -11.715 -3.760 -6.777 1.00 7.41 O ATOM 0 H GLY A 35 -8.444 -6.400 -6.675 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.084 -5.618 -7.925 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.277 -6.396 -6.903 1.00 6.29 H new ATOM 563 N ILE A 36 -10.131 -3.845 -5.237 1.00 5.86 N ATOM 564 CA ILE A 36 -10.491 -2.586 -4.613 1.00 6.07 C ATOM 565 C ILE A 36 -9.893 -1.444 -5.411 1.00 6.36 C ATOM 566 O ILE A 36 -8.726 -1.558 -5.718 1.00 6.18 O ATOM 567 CB ILE A 36 -10.053 -2.525 -3.200 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.585 -3.634 -2.307 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.398 -1.175 -2.578 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.638 -3.959 -1.138 1.00 9.49 C ATOM 0 H ILE A 36 -9.330 -4.302 -4.802 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.578 -2.501 -4.610 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.973 -2.666 -3.250 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.558 -3.341 -1.911 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.741 -4.533 -2.904 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.065 -1.157 -1.540 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.899 -0.381 -3.133 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.477 -1.022 -2.616 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.067 -4.758 -0.533 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.673 -4.280 -1.530 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.502 -3.070 -0.522 1.00 9.49 H new ATOM 582 N PRO A 37 -10.548 -0.442 -5.816 1.00 8.65 N ATOM 583 CA PRO A 37 -10.020 0.779 -6.463 1.00 9.18 C ATOM 584 C PRO A 37 -8.794 1.391 -5.727 1.00 9.85 C ATOM 585 O PRO A 37 -8.797 1.346 -4.480 1.00 8.51 O ATOM 586 CB PRO A 37 -11.126 1.769 -6.540 1.00 11.42 C ATOM 587 CG PRO A 37 -12.342 0.834 -6.575 1.00 9.27 C ATOM 588 CD PRO A 37 -12.053 -0.383 -5.709 1.00 8.33 C ATOM 0 HA PRO A 37 -9.659 0.509 -7.455 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.143 2.438 -5.680 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.060 2.395 -7.430 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.228 1.354 -6.211 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.552 0.526 -7.599 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.391 -0.251 -4.681 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.532 -1.286 -6.089 1.00 8.33 H new ATOM 596 N PRO A 38 -7.741 1.989 -6.357 1.00 8.71 N ATOM 597 CA PRO A 38 -6.679 2.684 -5.605 1.00 9.08 C ATOM 598 C PRO A 38 -7.123 3.883 -4.898 1.00 9.28 C ATOM 599 O PRO A 38 -6.494 4.241 -3.918 1.00 6.50 O ATOM 600 CB PRO A 38 -5.626 3.060 -6.656 1.00 10.31 C ATOM 601 CG PRO A 38 -6.469 3.122 -7.956 1.00 10.81 C ATOM 602 CD PRO A 38 -7.497 1.961 -7.755 1.00 12.00 C ATOM 0 HA PRO A 38 -6.306 2.027 -4.819 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.151 4.015 -6.433 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.832 2.316 -6.721 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.964 4.086 -8.072 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.855 2.970 -8.844 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.410 2.127 -8.327 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.090 1.002 -8.075 1.00 12.00 H new ATOM 610 N ASP A 39 -8.183 4.621 -5.308 1.00 11.20 N ATOM 611 CA ASP A 39 -8.652 5.792 -4.620 1.00 14.96 C ATOM 612 C ASP A 39 -9.543 5.446 -3.510 1.00 13.99 C ATOM 613 O ASP A 39 -10.116 6.384 -2.871 1.00 13.75 O ATOM 614 CB ASP A 39 -9.541 6.643 -5.607 1.00 24.16 C ATOM 615 CG ASP A 39 -8.639 7.053 -6.756 1.00 31.06 C ATOM 616 OD1 ASP A 39 -7.629 7.754 -6.503 1.00 34.22 O ATOM 617 OD2 ASP A 39 -8.979 6.540 -7.878 1.00 35.55 O ATOM 0 H ASP A 39 -8.727 4.395 -6.141 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.772 6.325 -4.259 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.387 6.059 -5.968 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -9.950 7.519 -5.103 1.00 24.16 H new ATOM 622 N GLN A 40 -9.750 4.161 -3.207 1.00 11.60 N ATOM 623 CA GLN A 40 -10.494 3.686 -2.043 1.00 10.76 C ATOM 624 C GLN A 40 -9.503 3.168 -1.059 1.00 8.01 C ATOM 625 O GLN A 40 -9.871 2.755 0.048 1.00 8.96 O ATOM 626 CB GLN A 40 -11.621 2.654 -2.303 1.00 11.14 C ATOM 627 CG GLN A 40 -12.826 3.330 -3.041 1.00 14.85 C ATOM 628 CD GLN A 40 -13.919 2.441 -3.580 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.731 2.798 -4.446 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.061 1.182 -3.030 1.00 18.16 N ATOM 0 H GLN A 40 -9.392 3.401 -3.785 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.051 4.543 -1.665 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.236 1.830 -2.903 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.958 2.229 -1.357 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.283 4.040 -2.352 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.425 3.908 -3.874 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -13.408 0.861 -2.315 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.819 0.573 -3.338 1.00 18.16 H new ATOM 639 N GLN A 41 -8.165 3.155 -1.285 1.00 6.52 N ATOM 640 CA GLN A 41 -7.266 2.524 -0.376 1.00 3.87 C ATOM 641 C GLN A 41 -6.349 3.523 0.268 1.00 4.79 C ATOM 642 O GLN A 41 -5.830 4.357 -0.446 1.00 6.34 O ATOM 643 CB GLN A 41 -6.298 1.597 -1.195 1.00 4.20 C ATOM 644 CG GLN A 41 -6.976 0.364 -1.769 1.00 3.20 C ATOM 645 CD GLN A 41 -5.954 -0.270 -2.773 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.765 -0.342 -2.547 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.479 -0.542 -3.996 1.00 7.13 N ATOM 0 H GLN A 41 -7.718 3.582 -2.096 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.871 1.999 0.364 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.860 2.173 -2.010 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.477 1.283 -0.550 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.234 -0.341 -0.979 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.904 0.630 -2.275 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.485 -0.470 -4.147 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.867 -0.818 -4.764 1.00 7.13 H new ATOM 656 N ARG A 42 -5.996 3.383 1.577 1.00 5.73 N ATOM 657 CA ARG A 42 -4.918 4.047 2.248 1.00 6.97 C ATOM 658 C ARG A 42 -3.963 3.017 2.718 1.00 7.15 C ATOM 659 O ARG A 42 -4.289 2.101 3.438 1.00 7.33 O ATOM 660 CB ARG A 42 -5.406 4.853 3.416 1.00 13.23 C ATOM 661 CG ARG A 42 -6.514 5.873 3.005 1.00 21.27 C ATOM 662 CD ARG A 42 -6.563 7.069 3.951 1.00 26.14 C ATOM 663 NE ARG A 42 -7.459 8.090 3.323 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.629 8.428 3.882 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.189 7.812 4.951 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.177 9.563 3.523 1.00 36.39 N ATOM 0 H ARG A 42 -6.508 2.759 2.201 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.438 4.736 1.553 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -5.798 4.182 4.180 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.568 5.389 3.861 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.329 6.221 1.989 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.483 5.374 2.999 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.943 6.772 4.928 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.565 7.477 4.108 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.173 8.538 2.452 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.714 7.025 5.393 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.086 8.135 5.314 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.713 10.159 2.837 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.067 9.850 3.929 1.00 36.39 H new ATOM 680 N LEU A 43 -2.706 3.134 2.336 1.00 4.65 N ATOM 681 CA LEU A 43 -1.627 2.265 2.811 1.00 3.51 C ATOM 682 C LEU A 43 -0.827 3.011 3.884 1.00 5.56 C ATOM 683 O LEU A 43 -0.200 4.027 3.617 1.00 4.19 O ATOM 684 CB LEU A 43 -0.759 1.642 1.709 1.00 3.74 C ATOM 685 CG LEU A 43 -1.485 0.958 0.509 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.376 0.517 -0.430 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.343 -0.104 1.125 1.00 6.41 C ATOM 0 H LEU A 43 -2.392 3.845 1.676 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.086 1.383 3.258 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.114 2.424 1.308 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.109 0.900 2.174 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.158 1.564 -0.098 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.810 0.026 -1.301 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.196 1.387 -0.752 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.284 -0.179 0.088 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.887 -0.632 0.342 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.715 -0.810 1.668 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.052 0.355 1.814 1.00 6.41 H new ATOM 699 N ILE A 44 -0.790 2.374 5.067 1.00 4.58 N ATOM 700 CA ILE A 44 -0.192 2.913 6.237 1.00 5.55 C ATOM 701 C ILE A 44 1.195 2.197 6.385 1.00 5.46 C ATOM 702 O ILE A 44 1.310 0.993 6.476 1.00 6.04 O ATOM 703 CB ILE A 44 -1.069 2.928 7.537 1.00 6.80 C ATOM 704 CG1 ILE A 44 -1.929 4.221 7.617 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.189 2.902 8.822 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.142 4.367 6.650 1.00 13.90 C ATOM 0 H ILE A 44 -1.194 1.448 5.209 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.068 3.988 6.108 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.699 2.040 7.485 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.305 4.306 8.636 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -1.267 5.071 7.449 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.831 2.913 9.703 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.420 1.998 8.828 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.461 3.777 8.836 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.638 5.321 6.830 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.792 4.329 5.619 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.846 3.553 6.824 1.00 13.90 H new ATOM 718 N PHE A 45 2.265 2.959 6.373 1.00 6.75 N ATOM 719 CA PHE A 45 3.630 2.490 6.668 1.00 4.70 C ATOM 720 C PHE A 45 4.141 3.313 7.898 1.00 6.34 C ATOM 721 O PHE A 45 4.105 4.540 7.881 1.00 5.45 O ATOM 722 CB PHE A 45 4.621 2.725 5.481 1.00 5.51 C ATOM 723 CG PHE A 45 5.945 2.025 5.688 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.050 0.637 5.877 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.147 2.798 5.705 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.286 -0.016 6.083 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.408 2.169 5.888 1.00 6.64 C ATOM 728 CZ PHE A 45 8.435 0.772 6.099 1.00 6.84 C ATOM 0 H PHE A 45 2.225 3.954 6.153 1.00 6.75 H new ATOM 0 HA PHE A 45 3.594 1.417 6.855 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.166 2.370 4.556 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.793 3.795 5.362 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.148 0.044 5.864 1.00 6.86 H new ATOM 0 HD2 PHE A 45 7.096 3.869 5.578 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.338 -1.086 6.223 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.322 2.744 5.866 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.387 0.295 6.280 1.00 6.84 H new ATOM 738 N ALA A 46 4.579 2.634 9.005 1.00 6.53 N ATOM 739 CA ALA A 46 5.037 3.267 10.204 1.00 7.15 C ATOM 740 C ALA A 46 4.142 4.415 10.731 1.00 9.00 C ATOM 741 O ALA A 46 4.651 5.522 11.025 1.00 11.15 O ATOM 742 CB ALA A 46 6.526 3.762 10.054 1.00 8.99 C ATOM 0 H ALA A 46 4.609 1.615 9.051 1.00 6.53 H new ATOM 0 HA ALA A 46 4.978 2.484 10.960 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.846 4.239 10.981 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.173 2.911 9.842 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.590 4.479 9.236 1.00 8.99 H new ATOM 748 N GLY A 47 2.814 4.240 10.734 1.00 9.35 N ATOM 749 CA GLY A 47 1.830 5.205 11.073 1.00 11.68 C ATOM 750 C GLY A 47 1.491 6.368 10.147 1.00 11.14 C ATOM 751 O GLY A 47 0.725 7.243 10.550 1.00 13.93 O ATOM 0 H GLY A 47 2.397 3.345 10.477 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.902 4.661 11.248 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.130 5.639 12.027 1.00 11.68 H new ATOM 755 N LYS A 48 2.029 6.339 8.957 1.00 10.47 N ATOM 756 CA LYS A 48 1.936 7.356 7.936 1.00 8.82 C ATOM 757 C LYS A 48 1.226 6.801 6.708 1.00 7.68 C ATOM 758 O LYS A 48 1.493 5.636 6.366 1.00 6.47 O ATOM 759 CB LYS A 48 3.393 7.856 7.502 1.00 9.74 C ATOM 760 CG LYS A 48 4.368 8.156 8.635 1.00 14.14 C ATOM 761 CD LYS A 48 5.726 8.700 8.103 1.00 16.32 C ATOM 762 CE LYS A 48 6.398 9.933 8.759 1.00 20.04 C ATOM 763 NZ LYS A 48 7.640 10.202 8.038 1.00 23.92 N ATOM 0 H LYS A 48 2.588 5.543 8.650 1.00 10.47 H new ATOM 0 HA LYS A 48 1.372 8.194 8.346 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.838 7.097 6.859 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.280 8.757 6.900 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.924 8.886 9.312 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.542 7.249 9.214 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.442 7.880 8.154 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.586 8.935 7.048 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.736 10.798 8.715 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.602 9.741 9.812 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.114 11.027 8.458 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.265 9.374 8.103 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.426 10.397 7.039 1.00 23.92 H new ATOM 777 N GLN A 49 0.297 7.614 6.137 1.00 8.89 N ATOM 778 CA GLN A 49 -0.764 7.221 5.167 1.00 7.18 C ATOM 779 C GLN A 49 -0.405 7.423 3.688 1.00 8.23 C ATOM 780 O GLN A 49 -1.025 6.971 2.752 1.00 9.70 O ATOM 781 CB GLN A 49 -2.064 7.988 5.392 1.00 11.67 C ATOM 782 CG GLN A 49 -2.508 7.876 6.901 1.00 15.82 C ATOM 783 CD GLN A 49 -3.909 8.331 7.104 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.795 7.640 7.517 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.198 9.576 6.762 1.00 20.67 N ATOM 0 H GLN A 49 0.265 8.611 6.351 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.876 6.155 5.363 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.928 9.035 5.122 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -2.846 7.591 4.745 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.411 6.842 7.232 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.839 8.473 7.521 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.465 10.190 6.407 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.153 9.921 6.854 1.00 20.67 H new ATOM 794 N LEU A 50 0.706 8.175 3.451 1.00 6.51 N ATOM 795 CA LEU A 50 1.543 8.244 2.278 1.00 7.41 C ATOM 796 C LEU A 50 0.977 8.987 1.063 1.00 8.27 C ATOM 797 O LEU A 50 -0.203 8.983 0.562 1.00 8.34 O ATOM 798 CB LEU A 50 2.058 6.821 1.812 1.00 7.13 C ATOM 799 CG LEU A 50 2.505 5.800 2.835 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.043 4.452 2.170 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.454 6.310 3.922 1.00 9.11 C ATOM 0 H LEU A 50 1.051 8.807 4.173 1.00 6.51 H new ATOM 0 HA LEU A 50 2.369 8.855 2.641 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.260 6.364 1.227 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.895 6.987 1.134 1.00 7.13 H new ATOM 0 HG LEU A 50 1.582 5.572 3.368 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.349 3.757 2.952 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.251 4.000 1.573 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.896 4.677 1.530 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.706 5.493 4.597 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.364 6.693 3.460 1.00 9.11 H new ATOM 0 HD23 LEU A 50 2.968 7.108 4.484 1.00 9.11 H new ATOM 813 N GLU A 51 1.942 9.747 0.427 1.00 9.43 N ATOM 814 CA GLU A 51 1.701 10.441 -0.781 1.00 11.90 C ATOM 815 C GLU A 51 1.747 9.345 -1.919 1.00 11.49 C ATOM 816 O GLU A 51 2.475 8.346 -1.876 1.00 9.88 O ATOM 817 CB GLU A 51 2.642 11.615 -1.121 1.00 16.56 C ATOM 818 CG GLU A 51 2.821 12.621 0.021 1.00 26.06 C ATOM 819 CD GLU A 51 3.925 13.576 -0.333 1.00 29.86 C ATOM 820 OE1 GLU A 51 4.446 13.595 -1.496 1.00 33.44 O ATOM 821 OE2 GLU A 51 4.369 14.328 0.597 1.00 32.13 O ATOM 0 H GLU A 51 2.891 9.859 0.784 1.00 9.43 H new ATOM 0 HA GLU A 51 0.739 10.944 -0.679 1.00 11.90 H new ATOM 0 HB2 GLU A 51 3.618 11.217 -1.397 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.253 12.138 -1.995 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.892 13.166 0.191 1.00 26.06 H new ATOM 0 HG3 GLU A 51 3.058 12.099 0.948 1.00 26.06 H new ATOM 828 N ASP A 52 0.911 9.552 -3.017 1.00 12.71 N ATOM 829 CA ASP A 52 0.783 8.615 -4.138 1.00 16.56 C ATOM 830 C ASP A 52 2.035 8.403 -5.002 1.00 15.83 C ATOM 831 O ASP A 52 2.383 7.286 -5.298 1.00 17.21 O ATOM 832 CB ASP A 52 -0.433 9.070 -5.022 1.00 21.05 C ATOM 833 CG ASP A 52 -1.723 8.951 -4.234 1.00 25.12 C ATOM 834 OD1 ASP A 52 -1.784 8.184 -3.273 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.682 9.693 -4.563 1.00 28.37 O ATOM 0 H ASP A 52 0.324 10.381 -3.115 1.00 12.71 H new ATOM 0 HA ASP A 52 0.624 7.634 -3.690 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.290 10.100 -5.348 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.489 8.456 -5.921 1.00 21.05 H new ATOM 840 N GLY A 53 2.667 9.526 -5.373 1.00 15.00 N ATOM 841 CA GLY A 53 3.727 9.537 -6.388 1.00 11.77 C ATOM 842 C GLY A 53 5.138 9.224 -5.901 1.00 11.10 C ATOM 843 O GLY A 53 6.106 9.099 -6.663 1.00 11.25 O ATOM 0 H GLY A 53 2.459 10.444 -4.981 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.465 8.816 -7.162 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.739 10.520 -6.859 1.00 11.77 H new ATOM 847 N ARG A 54 5.212 9.008 -4.591 1.00 8.53 N ATOM 848 CA ARG A 54 6.344 8.503 -3.910 1.00 9.05 C ATOM 849 C ARG A 54 6.782 7.017 -4.211 1.00 8.96 C ATOM 850 O ARG A 54 5.955 6.130 -4.185 1.00 11.60 O ATOM 851 CB ARG A 54 6.145 8.628 -2.407 1.00 7.97 C ATOM 852 CG ARG A 54 6.016 10.083 -1.917 1.00 9.62 C ATOM 853 CD ARG A 54 7.247 10.915 -2.003 1.00 12.20 C ATOM 854 NE ARG A 54 6.885 12.176 -1.428 1.00 18.23 N ATOM 855 CZ ARG A 54 7.795 12.990 -0.964 1.00 22.08 C ATOM 856 NH1 ARG A 54 9.101 12.696 -0.907 1.00 25.50 N ATOM 857 NH2 ARG A 54 7.457 14.225 -0.568 1.00 23.38 N ATOM 0 H ARG A 54 4.429 9.199 -3.965 1.00 8.53 H new ATOM 0 HA ARG A 54 7.151 9.123 -4.300 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.249 8.077 -2.121 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.985 8.156 -1.898 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.231 10.571 -2.495 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.685 10.067 -0.879 1.00 9.62 H new ATOM 0 HD2 ARG A 54 8.072 10.456 -1.459 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.573 11.032 -3.037 1.00 12.20 H new ATOM 0 HE ARG A 54 5.902 12.442 -1.380 1.00 18.23 H new ATOM 0 HH11 ARG A 54 9.435 11.791 -1.238 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.761 13.377 -0.533 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.486 14.532 -0.628 1.00 23.38 H new ATOM 0 HH22 ARG A 54 8.171 14.858 -0.206 1.00 23.38 H new ATOM 871 N THR A 55 8.104 6.811 -4.365 1.00 9.05 N ATOM 872 CA THR A 55 8.662 5.497 -4.587 1.00 9.03 C ATOM 873 C THR A 55 8.864 4.796 -3.236 1.00 8.15 C ATOM 874 O THR A 55 8.800 5.405 -2.179 1.00 5.91 O ATOM 875 CB THR A 55 10.004 5.524 -5.341 1.00 11.15 C ATOM 876 OG1 THR A 55 11.014 6.381 -4.828 1.00 11.95 O ATOM 877 CG2 THR A 55 9.753 6.049 -6.713 1.00 11.71 C ATOM 0 H THR A 55 8.798 7.558 -4.336 1.00 9.05 H new ATOM 0 HA THR A 55 7.952 4.956 -5.213 1.00 9.03 H new ATOM 0 HB THR A 55 10.364 4.498 -5.265 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.778 5.844 -4.530 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.690 6.078 -7.269 1.00 11.71 H new ATOM 0 HG22 THR A 55 9.046 5.398 -7.228 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.339 7.055 -6.647 1.00 11.71 H new ATOM 885 N LEU A 56 8.974 3.417 -3.236 1.00 6.91 N ATOM 886 CA LEU A 56 9.133 2.687 -2.013 1.00 8.29 C ATOM 887 C LEU A 56 10.445 2.921 -1.351 1.00 8.05 C ATOM 888 O LEU A 56 10.529 3.036 -0.167 1.00 10.17 O ATOM 889 CB LEU A 56 9.037 1.145 -2.378 1.00 6.60 C ATOM 890 CG LEU A 56 7.643 0.456 -2.324 1.00 7.73 C ATOM 891 CD1 LEU A 56 6.716 0.841 -3.442 1.00 9.85 C ATOM 892 CD2 LEU A 56 7.871 -1.081 -2.314 1.00 8.64 C ATOM 0 H LEU A 56 8.951 2.840 -4.077 1.00 6.91 H new ATOM 0 HA LEU A 56 8.361 3.018 -1.319 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.431 1.018 -3.386 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.701 0.603 -1.705 1.00 6.60 H new ATOM 0 HG LEU A 56 7.143 0.797 -1.417 1.00 7.73 H new ATOM 0 HD11 LEU A 56 5.768 0.315 -3.326 1.00 9.85 H new ATOM 0 HD12 LEU A 56 6.540 1.916 -3.415 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.166 0.571 -4.397 1.00 9.85 H new ATOM 0 HD21 LEU A 56 6.909 -1.591 -2.276 1.00 8.64 H new ATOM 0 HD22 LEU A 56 8.403 -1.376 -3.219 1.00 8.64 H new ATOM 0 HD23 LEU A 56 8.462 -1.356 -1.440 1.00 8.64 H new ATOM 904 N SER A 57 11.555 3.100 -2.140 1.00 8.92 N ATOM 905 CA SER A 57 12.799 3.726 -1.764 1.00 9.00 C ATOM 906 C SER A 57 12.583 5.037 -1.072 1.00 9.44 C ATOM 907 O SER A 57 13.204 5.310 -0.039 1.00 10.91 O ATOM 908 CB SER A 57 13.714 3.910 -3.007 1.00 10.32 C ATOM 909 OG SER A 57 13.098 4.631 -4.044 1.00 13.59 O ATOM 0 H SER A 57 11.570 2.779 -3.108 1.00 8.92 H new ATOM 0 HA SER A 57 13.294 3.063 -1.055 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.626 4.426 -2.706 1.00 10.32 H new ATOM 0 HB3 SER A 57 14.011 2.930 -3.381 1.00 10.32 H new ATOM 0 HG SER A 57 12.508 4.035 -4.551 1.00 13.59 H new ATOM 915 N ASP A 58 11.624 5.920 -1.519 1.00 9.11 N ATOM 916 CA ASP A 58 11.505 7.233 -0.959 1.00 7.91 C ATOM 917 C ASP A 58 10.976 7.241 0.457 1.00 9.12 C ATOM 918 O ASP A 58 11.357 8.100 1.290 1.00 8.61 O ATOM 919 CB ASP A 58 10.587 8.074 -1.872 1.00 8.41 C ATOM 920 CG ASP A 58 10.825 9.589 -1.650 1.00 11.50 C ATOM 921 OD1 ASP A 58 10.205 10.236 -0.740 1.00 11.70 O ATOM 922 OD2 ASP A 58 11.472 10.186 -2.551 1.00 10.05 O ATOM 0 H ASP A 58 10.951 5.710 -2.257 1.00 9.11 H new ATOM 0 HA ASP A 58 12.507 7.659 -0.906 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.775 7.821 -2.916 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.544 7.832 -1.668 1.00 8.41 H new ATOM 927 N TYR A 59 10.267 6.252 1.011 1.00 7.97 N ATOM 928 CA TYR A 59 9.973 6.146 2.438 1.00 8.45 C ATOM 929 C TYR A 59 10.789 5.090 3.091 1.00 10.98 C ATOM 930 O TYR A 59 10.509 4.601 4.206 1.00 12.95 O ATOM 931 CB TYR A 59 8.488 5.517 2.682 1.00 7.94 C ATOM 932 CG TYR A 59 7.453 6.583 2.485 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.195 7.535 3.479 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.738 6.634 1.299 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.201 8.512 3.253 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.903 7.656 1.051 1.00 6.52 C ATOM 937 CZ TYR A 59 5.617 8.672 1.991 1.00 6.76 C ATOM 938 OH TYR A 59 4.762 9.761 1.788 1.00 7.63 O ATOM 0 H TYR A 59 9.874 5.486 0.464 1.00 7.97 H new ATOM 0 HA TYR A 59 10.131 7.155 2.820 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.313 4.693 1.990 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.416 5.108 3.690 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.749 7.522 4.406 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.853 5.846 0.569 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.886 9.147 4.068 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.425 7.704 0.084 1.00 6.52 H new ATOM 0 HH TYR A 59 5.247 10.476 1.326 1.00 7.63 H new ATOM 948 N ASN A 60 11.986 4.715 2.510 1.00 12.38 N ATOM 949 CA ASN A 60 12.887 3.623 3.019 1.00 13.94 C ATOM 950 C ASN A 60 12.161 2.303 3.326 1.00 14.16 C ATOM 951 O ASN A 60 12.449 1.729 4.337 1.00 14.26 O ATOM 952 CB ASN A 60 13.614 4.068 4.364 1.00 19.23 C ATOM 953 CG ASN A 60 14.414 5.331 4.202 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.933 5.682 3.110 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.640 6.070 5.315 1.00 24.09 N ATOM 0 H ASN A 60 12.349 5.168 1.671 1.00 12.38 H new ATOM 0 HA ASN A 60 13.594 3.454 2.207 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.867 4.214 5.145 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.272 3.266 4.698 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.226 6.903 5.264 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.224 5.793 6.204 1.00 24.09 H new ATOM 962 N ILE A 61 11.324 1.760 2.364 1.00 11.08 N ATOM 963 CA ILE A 61 10.544 0.551 2.549 1.00 11.78 C ATOM 964 C ILE A 61 11.403 -0.590 2.063 1.00 13.74 C ATOM 965 O ILE A 61 11.459 -0.859 0.847 1.00 14.60 O ATOM 966 CB ILE A 61 9.287 0.490 1.760 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.293 1.618 2.201 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.449 -0.842 1.777 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.003 1.882 1.414 1.00 11.42 C ATOM 0 H ILE A 61 11.198 2.182 1.444 1.00 11.08 H new ATOM 0 HA ILE A 61 10.264 0.512 3.602 1.00 11.78 H new ATOM 0 HB ILE A 61 9.681 0.595 0.749 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.002 1.404 3.229 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.855 2.552 2.216 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.563 -0.723 1.153 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.058 -1.660 1.391 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.145 -1.067 2.799 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.454 2.701 1.879 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.252 2.149 0.387 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.385 0.984 1.416 1.00 11.42 H new ATOM 981 N GLN A 62 12.071 -1.279 2.990 1.00 13.97 N ATOM 982 CA GLN A 62 12.851 -2.437 2.786 1.00 15.52 C ATOM 983 C GLN A 62 12.035 -3.691 2.490 1.00 13.94 C ATOM 984 O GLN A 62 10.809 -3.790 2.642 1.00 12.15 O ATOM 985 CB GLN A 62 13.828 -2.627 3.988 1.00 19.53 C ATOM 986 CG GLN A 62 14.951 -1.557 4.249 1.00 26.38 C ATOM 987 CD GLN A 62 15.609 -1.840 5.609 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.161 -2.616 6.465 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.826 -1.299 5.738 1.00 32.71 N ATOM 0 H GLN A 62 12.061 -0.995 3.970 1.00 13.97 H new ATOM 0 HA GLN A 62 13.433 -2.282 1.878 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.224 -2.694 4.893 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.319 -3.592 3.861 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.697 -1.594 3.455 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.524 -0.554 4.239 1.00 26.38 H new ATOM 0 HE21 GLN A 62 17.179 -0.662 5.024 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.400 -1.524 6.550 1.00 32.71 H new ATOM 998 N LYS A 63 12.799 -4.741 2.080 1.00 11.73 N ATOM 999 CA LYS A 63 12.287 -6.076 1.955 1.00 11.97 C ATOM 1000 C LYS A 63 11.643 -6.627 3.284 1.00 10.41 C ATOM 1001 O LYS A 63 12.116 -6.427 4.391 1.00 9.59 O ATOM 1002 CB LYS A 63 13.351 -7.045 1.459 1.00 13.73 C ATOM 1003 CG LYS A 63 14.443 -7.456 2.419 1.00 16.98 C ATOM 1004 CD LYS A 63 15.605 -8.245 1.697 1.00 20.19 C ATOM 1005 CE LYS A 63 16.573 -8.938 2.638 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.594 -9.605 1.841 1.00 25.97 N ATOM 0 H LYS A 63 13.785 -4.654 1.834 1.00 11.73 H new ATOM 0 HA LYS A 63 11.492 -6.007 1.213 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.846 -7.950 1.121 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.826 -6.600 0.585 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.853 -6.569 2.901 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.017 -8.079 3.206 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.164 -8.991 1.035 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.163 -7.551 1.068 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.031 -8.213 3.311 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.045 -9.661 3.260 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.267 -10.086 2.471 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.145 -10.304 1.216 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 18.100 -8.902 1.266 1.00 25.97 H new ATOM 1020 N GLU A 64 10.459 -7.256 3.159 1.00 10.04 N ATOM 1021 CA GLU A 64 9.660 -7.877 4.143 1.00 10.94 C ATOM 1022 C GLU A 64 9.080 -6.875 5.143 1.00 9.74 C ATOM 1023 O GLU A 64 8.721 -7.125 6.274 1.00 9.42 O ATOM 1024 CB GLU A 64 10.379 -8.995 4.905 1.00 18.31 C ATOM 1025 CG GLU A 64 10.648 -10.147 3.987 1.00 24.16 C ATOM 1026 CD GLU A 64 11.519 -11.274 4.520 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.932 -11.189 5.726 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.727 -12.237 3.729 1.00 31.72 O ATOM 0 H GLU A 64 10.019 -7.330 2.242 1.00 10.04 H new ATOM 0 HA GLU A 64 8.845 -8.331 3.579 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.316 -8.621 5.318 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.769 -9.324 5.746 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.690 -10.573 3.690 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.117 -9.756 3.084 1.00 24.16 H new ATOM 1035 N SER A 65 9.002 -5.611 4.704 1.00 6.85 N ATOM 1036 CA SER A 65 8.221 -4.584 5.361 1.00 6.90 C ATOM 1037 C SER A 65 6.773 -5.017 5.648 1.00 4.72 C ATOM 1038 O SER A 65 6.092 -5.626 4.792 1.00 3.91 O ATOM 1039 CB SER A 65 7.990 -3.257 4.567 1.00 7.28 C ATOM 1040 OG SER A 65 9.152 -2.469 4.467 1.00 10.56 O ATOM 0 H SER A 65 9.490 -5.281 3.871 1.00 6.85 H new ATOM 0 HA SER A 65 8.845 -4.423 6.240 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.632 -3.496 3.566 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.206 -2.679 5.056 1.00 7.28 H new ATOM 0 HG SER A 65 9.777 -2.886 3.837 1.00 10.56 H new ATOM 1046 N THR A 66 6.255 -4.636 6.835 1.00 4.48 N ATOM 1047 CA THR A 66 4.873 -4.728 7.262 1.00 3.80 C ATOM 1048 C THR A 66 4.191 -3.400 6.934 1.00 4.60 C ATOM 1049 O THR A 66 4.649 -2.338 7.356 1.00 5.33 O ATOM 1050 CB THR A 66 4.588 -4.988 8.778 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.329 -6.126 9.216 1.00 2.15 O ATOM 1052 CG2 THR A 66 3.144 -5.187 8.946 1.00 3.40 C ATOM 0 H THR A 66 6.847 -4.229 7.560 1.00 4.48 H new ATOM 0 HA THR A 66 4.500 -5.606 6.735 1.00 3.80 H new ATOM 0 HB THR A 66 4.901 -4.138 9.385 1.00 2.85 H new ATOM 0 HG1 THR A 66 5.151 -6.287 10.166 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.922 -5.370 9.997 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.613 -4.295 8.613 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.823 -6.043 8.353 1.00 3.40 H new ATOM 1060 N LEU A 67 3.077 -3.429 6.199 1.00 4.17 N ATOM 1061 CA LEU A 67 2.276 -2.246 5.879 1.00 3.85 C ATOM 1062 C LEU A 67 0.904 -2.532 6.297 1.00 3.80 C ATOM 1063 O LEU A 67 0.541 -3.689 6.563 1.00 5.54 O ATOM 1064 CB LEU A 67 2.276 -1.938 4.386 1.00 7.18 C ATOM 1065 CG LEU A 67 3.578 -1.548 3.763 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.294 -2.687 3.027 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.417 -0.304 2.830 1.00 11.66 C ATOM 0 H LEU A 67 2.700 -4.290 5.803 1.00 4.17 H new ATOM 0 HA LEU A 67 2.698 -1.381 6.391 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.901 -2.817 3.861 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.563 -1.133 4.208 1.00 7.18 H new ATOM 0 HG LEU A 67 4.222 -1.284 4.602 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.229 -2.317 2.606 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.506 -3.496 3.727 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.657 -3.059 2.225 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.383 -0.049 2.394 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.710 -0.536 2.034 1.00 11.66 H new ATOM 0 HD23 LEU A 67 3.046 0.541 3.411 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.011 -1.528 6.360 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.399 -1.695 6.750 1.00 4.17 C ATOM 1081 C HIS A 68 -2.403 -1.091 5.822 1.00 5.32 C ATOM 1082 O HIS A 68 -2.266 0.058 5.432 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.618 -0.978 8.116 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.237 -1.986 9.117 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.020 -2.131 9.620 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -2.001 -3.014 9.655 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.028 -3.234 10.410 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -1.149 -3.818 10.430 1.00 16.30 N ATOM 0 H HIS A 68 0.223 -0.562 6.131 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.558 -2.773 6.764 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.003 -0.082 8.199 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.655 -0.665 8.240 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -3.059 -3.167 9.504 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.892 -3.587 10.953 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -1.395 -4.683 10.912 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.431 -1.867 5.384 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.438 -1.505 4.349 1.00 3.97 C ATOM 1098 C LEU A 69 -5.734 -1.108 5.006 1.00 5.07 C ATOM 1099 O LEU A 69 -6.469 -1.900 5.606 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.711 -2.629 3.389 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.873 -2.381 2.348 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.666 -1.185 1.475 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.968 -3.586 1.441 1.00 9.96 C ATOM 0 H LEU A 69 -3.587 -2.803 5.759 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.019 -0.672 3.785 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.795 -2.841 2.838 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.950 -3.523 3.965 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.777 -2.209 2.933 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.507 -1.085 0.789 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.594 -0.291 2.094 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.745 -1.306 0.904 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.766 -3.433 0.715 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.022 -3.723 0.917 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.185 -4.473 2.036 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.041 0.175 5.077 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.267 0.649 5.683 1.00 6.26 C ATOM 1117 C VAL A 70 -8.068 1.391 4.610 1.00 9.22 C ATOM 1118 O VAL A 70 -7.490 2.092 3.781 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.256 1.455 6.995 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.870 0.513 8.175 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.229 2.591 6.917 1.00 8.54 C ATOM 0 H VAL A 70 -5.443 0.918 4.714 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.716 -0.275 6.046 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.248 1.877 7.154 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.861 1.080 9.106 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.598 -0.294 8.249 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.880 0.093 7.997 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.234 3.151 7.852 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.236 2.173 6.749 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.486 3.258 6.094 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.325 1.109 4.525 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.166 1.540 3.391 1.00 16.06 C ATOM 1133 C LEU A 71 -10.905 2.847 3.513 1.00 18.09 C ATOM 1134 O LEU A 71 -11.457 3.232 4.548 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.066 0.369 2.883 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.285 -0.892 2.496 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.274 -1.991 2.126 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.282 -0.716 1.420 1.00 19.57 C ATOM 0 H LEU A 71 -9.828 0.571 5.230 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.437 1.795 2.622 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.786 0.114 3.660 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.636 0.711 2.019 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.696 -1.162 3.373 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.729 -2.893 1.849 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.918 -2.204 2.980 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.884 -1.663 1.284 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.788 -1.667 1.224 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.778 -0.372 0.513 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.541 0.021 1.730 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.842 3.600 2.417 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.449 4.887 2.165 1.00 25.83 C ATOM 1152 C ARG A 72 -12.683 4.566 1.366 1.00 27.74 C ATOM 1153 O ARG A 72 -12.646 3.710 0.482 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.511 5.828 1.396 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.068 7.268 1.108 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.216 8.271 0.363 1.00 34.05 C ATOM 1157 NE ARG A 72 -11.005 9.641 0.464 1.00 35.08 N ATOM 1158 CZ ARG A 72 -10.854 10.727 -0.304 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -9.876 10.807 -1.214 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -11.732 11.719 -0.125 1.00 35.02 N ATOM 0 H ARG A 72 -10.309 3.284 1.607 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.677 5.417 3.090 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.583 5.925 1.960 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.259 5.360 0.444 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.996 7.151 0.548 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.329 7.713 2.068 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.225 8.354 0.808 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.075 7.973 -0.676 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.709 9.703 1.199 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -9.226 10.030 -1.334 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -9.781 11.645 -1.788 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -12.472 11.626 0.571 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -11.662 12.569 -0.684 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.741 5.320 1.575 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.933 5.249 0.789 1.00 30.76 C ATOM 1176 C LEU A 73 -15.058 6.422 -0.194 1.00 32.18 C ATOM 1177 O LEU A 73 -14.481 7.532 -0.076 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.082 5.347 1.847 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.160 4.286 2.866 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.179 4.647 3.916 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.448 2.937 2.151 1.00 29.11 C ATOM 0 H LEU A 73 -13.787 6.016 2.320 1.00 28.93 H new ATOM 0 HA LEU A 73 -14.952 4.343 0.183 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.984 6.302 2.363 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.031 5.370 1.312 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.215 4.179 3.398 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -17.227 3.855 4.663 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -16.891 5.582 4.396 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.157 4.765 3.449 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.509 2.139 2.891 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.393 3.005 1.612 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.644 2.719 1.448 1.00 29.11 H new ATOM 1193 N ARG A 74 -15.966 6.283 -1.213 1.00 33.82 N ATOM 1194 CA ARG A 74 -16.375 7.395 -2.119 1.00 35.33 C ATOM 1195 C ARG A 74 -17.190 8.402 -1.423 1.00 36.22 C ATOM 1196 O ARG A 74 -17.299 9.560 -1.791 1.00 36.70 O ATOM 1197 CB ARG A 74 -17.152 6.866 -3.367 1.00 36.91 C ATOM 1198 CG ARG A 74 -16.316 5.888 -4.263 1.00 38.62 C ATOM 1199 CD ARG A 74 -15.198 6.584 -5.004 1.00 39.75 C ATOM 1200 NE ARG A 74 -14.672 5.717 -6.066 1.00 41.13 N ATOM 1201 CZ ARG A 74 -13.646 5.951 -6.893 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -12.942 7.104 -6.955 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -13.327 4.949 -7.741 1.00 41.93 N ATOM 0 H ARG A 74 -16.429 5.399 -1.423 1.00 33.82 H new ATOM 0 HA ARG A 74 -15.452 7.869 -2.454 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -18.055 6.355 -3.032 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -17.471 7.715 -3.972 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -15.896 5.100 -3.638 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -16.978 5.406 -4.983 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -15.563 7.516 -5.434 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -14.399 6.845 -4.309 1.00 39.75 H new ATOM 0 HE ARG A 74 -15.149 4.824 -6.189 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.181 7.881 -6.339 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -12.172 7.197 -7.618 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -13.858 4.078 -7.725 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -12.555 5.063 -8.398 1.00 41.93 H new ATOM 1217 N GLY A 75 -17.741 8.001 -0.246 1.00 36.31 N ATOM 1218 CA GLY A 75 -18.388 8.886 0.658 1.00 36.07 C ATOM 1219 C GLY A 75 -17.533 9.482 1.787 1.00 36.16 C ATOM 1220 O GLY A 75 -18.021 10.108 2.726 1.00 36.26 O ATOM 0 H GLY A 75 -17.728 7.032 0.072 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -18.809 9.710 0.082 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -19.224 8.354 1.112 1.00 36.07 H new ATOM 1224 N GLY A 76 -16.229 9.271 1.678 1.00 36.05 N ATOM 1225 CA GLY A 76 -15.311 9.798 2.720 1.00 36.19 C ATOM 1226 C GLY A 76 -14.024 9.980 2.090 1.00 36.20 C ATOM 1227 O GLY A 76 -13.013 9.437 2.588 1.00 0.00 O ATOM 1228 OXT GLY A 76 -13.922 10.643 1.040 1.00 0.00 O ATOM 0 H GLY A 76 -15.780 8.761 0.917 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -15.682 10.741 3.121 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -15.237 9.104 3.557 1.00 36.19 H new TER 1232 GLY A 76