USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 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 7 THR OG1 : rot 180:sc= 0.566 USER MOD Set 1.2: A 9 THR OG1 : rot -17:sc= 0.023 USER MOD Single : A 1 MET CE :methyl 146:sc= -0.0412 (180deg=-0.14) USER MOD Single : A 1 MET N :NH3+ 155:sc= 1.31 (180deg=1.05) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -138:sc= 1.31 (180deg=0.309) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0307 USER MOD Single : A 22 THR OG1 : rot 180:sc=-0.00444 USER MOD Single : A 25 ASN : amide:sc= 0.975 K(o=0.97,f=-1.1) USER MOD Single : A 27 LYS NZ :NH3+ -145:sc= 1.17 (180deg=-0.0406!) USER MOD Single : A 29 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0513) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-3.6!) USER MOD Single : A 33 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0258) USER MOD Single : A 40 GLN : amide:sc= -0.897 K(o=-0.9,f=-3.5!) USER MOD Single : A 41 GLN : amide:sc= 0.284 K(o=0.28,f=-3.1) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0.953 K(o=0.95,f=-7.7!) USER MOD Single : A 55 THR OG1 : rot -47:sc= 1.05 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 60:sc= 0.682 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 62 GLN : amide:sc=-0.00206 X(o=-0.0021,f=-0.45) USER MOD Single : A 63 LYS NZ :NH3+ 176:sc= 0.549 (180deg=0.537) USER MOD Single : A 65 SER OG : rot 111:sc= 0.825 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.0232 X(o=-0.023,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.891 -4.157 -4.074 1.00 0.78 N ATOM 2 CA MET A 1 12.762 -4.711 -2.707 1.00 0.70 C ATOM 3 C MET A 1 11.374 -5.240 -2.588 1.00 0.62 C ATOM 4 O MET A 1 10.447 -4.858 -3.299 1.00 0.68 O ATOM 5 CB MET A 1 13.160 -3.658 -1.659 1.00 0.75 C ATOM 6 CG MET A 1 12.118 -2.565 -1.413 1.00 0.79 C ATOM 7 SD MET A 1 12.524 -1.230 -0.248 1.00 1.10 S ATOM 8 CE MET A 1 10.900 -0.538 0.176 1.00 0.84 C ATOM 0 H1 MET A 1 13.633 -3.429 -4.085 1.00 0.78 H new ATOM 0 H2 MET A 1 13.144 -4.919 -4.735 1.00 0.78 H new ATOM 0 H3 MET A 1 11.986 -3.734 -4.364 1.00 0.78 H new ATOM 0 HA MET A 1 13.448 -5.536 -2.517 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.363 -4.165 -0.716 1.00 0.75 H new ATOM 0 HB3 MET A 1 14.091 -3.187 -1.974 1.00 0.75 H new ATOM 0 HG2 MET A 1 11.884 -2.107 -2.374 1.00 0.79 H new ATOM 0 HG3 MET A 1 11.207 -3.048 -1.060 1.00 0.79 H new ATOM 0 HE1 MET A 1 10.907 -0.202 1.213 1.00 0.84 H new ATOM 0 HE2 MET A 1 10.683 0.307 -0.477 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.134 -1.303 0.047 1.00 0.84 H new ATOM 20 N GLN A 2 11.185 -6.140 -1.607 1.00 0.59 N ATOM 21 CA GLN A 2 9.941 -6.776 -1.302 1.00 0.56 C ATOM 22 C GLN A 2 9.175 -6.062 -0.241 1.00 0.50 C ATOM 23 O GLN A 2 9.718 -5.873 0.846 1.00 0.60 O ATOM 24 CB GLN A 2 10.280 -8.249 -1.021 1.00 0.71 C ATOM 25 CG GLN A 2 9.098 -9.007 -0.414 1.00 1.15 C ATOM 26 CD GLN A 2 9.656 -10.340 0.063 1.00 1.30 C ATOM 27 OE1 GLN A 2 9.980 -10.578 1.225 1.00 1.87 O ATOM 28 NE2 GLN A 2 9.656 -11.321 -0.879 1.00 1.72 N ATOM 0 H GLN A 2 11.942 -6.440 -0.993 1.00 0.59 H new ATOM 0 HA GLN A 2 9.237 -6.734 -2.133 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.583 -8.734 -1.949 1.00 0.71 H new ATOM 0 HB3 GLN A 2 11.131 -8.301 -0.342 1.00 0.71 H new ATOM 0 HG2 GLN A 2 8.660 -8.449 0.413 1.00 1.15 H new ATOM 0 HG3 GLN A 2 8.309 -9.155 -1.152 1.00 1.15 H new ATOM 0 HE21 GLN A 2 9.384 -11.107 -1.839 1.00 1.72 H new ATOM 0 HE22 GLN A 2 9.928 -12.271 -0.626 1.00 1.72 H new ATOM 37 N ILE A 3 7.899 -5.679 -0.424 1.00 0.44 N ATOM 38 CA ILE A 3 7.057 -5.226 0.639 1.00 0.42 C ATOM 39 C ILE A 3 5.830 -6.063 0.542 1.00 0.40 C ATOM 40 O ILE A 3 5.639 -6.750 -0.461 1.00 0.50 O ATOM 41 CB ILE A 3 6.668 -3.777 0.656 1.00 0.48 C ATOM 42 CG1 ILE A 3 5.923 -3.356 -0.623 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.965 -2.962 0.782 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.284 -1.977 -0.465 1.00 0.72 C ATOM 0 H ILE A 3 7.441 -5.684 -1.335 1.00 0.44 H new ATOM 0 HA ILE A 3 7.629 -5.326 1.561 1.00 0.42 H new ATOM 0 HB ILE A 3 5.989 -3.599 1.490 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.617 -3.343 -1.463 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.153 -4.091 -0.857 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.726 -1.899 0.798 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.477 -3.233 1.705 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.613 -3.176 -0.068 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.766 -1.709 -1.385 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.572 -1.998 0.360 1.00 0.72 H new ATOM 0 HD13 ILE A 3 6.058 -1.239 -0.256 1.00 0.72 H new ATOM 56 N PHE A 4 4.968 -6.046 1.575 1.00 0.37 N ATOM 57 CA PHE A 4 3.755 -6.783 1.749 1.00 0.38 C ATOM 58 C PHE A 4 2.615 -5.853 1.981 1.00 0.39 C ATOM 59 O PHE A 4 2.741 -4.752 2.515 1.00 0.60 O ATOM 60 CB PHE A 4 3.898 -7.652 3.010 1.00 0.45 C ATOM 61 CG PHE A 4 5.206 -8.346 3.169 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.635 -9.180 2.163 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.044 -8.155 4.243 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.898 -9.721 2.182 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.279 -8.755 4.320 1.00 1.40 C ATOM 66 CZ PHE A 4 7.730 -9.496 3.254 1.00 0.85 C ATOM 0 H PHE A 4 5.146 -5.445 2.379 1.00 0.37 H new ATOM 0 HA PHE A 4 3.571 -7.383 0.858 1.00 0.38 H new ATOM 0 HB2 PHE A 4 3.733 -7.022 3.884 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.107 -8.402 3.004 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.969 -9.413 1.345 1.00 1.16 H new ATOM 0 HD2 PHE A 4 5.722 -7.514 5.051 1.00 1.30 H new ATOM 0 HE1 PHE A 4 7.238 -10.324 1.353 1.00 1.23 H new ATOM 0 HE2 PHE A 4 7.886 -8.645 5.206 1.00 1.40 H new ATOM 0 HZ PHE A 4 8.732 -9.899 3.258 1.00 0.85 H new ATOM 76 N VAL A 5 1.447 -6.257 1.450 1.00 0.35 N ATOM 77 CA VAL A 5 0.262 -5.508 1.730 1.00 0.35 C ATOM 78 C VAL A 5 -0.727 -6.468 2.299 1.00 0.35 C ATOM 79 O VAL A 5 -1.006 -7.488 1.670 1.00 0.46 O ATOM 80 CB VAL A 5 -0.188 -4.918 0.426 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.638 -4.416 0.514 1.00 0.58 C ATOM 82 CG2 VAL A 5 0.718 -3.752 -0.006 1.00 0.56 C ATOM 0 H VAL A 5 1.323 -7.071 0.849 1.00 0.35 H new ATOM 0 HA VAL A 5 0.402 -4.698 2.445 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.125 -5.713 -0.317 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.936 -3.994 -0.446 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.296 -5.248 0.765 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.712 -3.650 1.286 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.364 -3.348 -0.954 1.00 0.56 H new ATOM 0 HG22 VAL A 5 0.692 -2.971 0.754 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.741 -4.110 -0.124 1.00 0.56 H new ATOM 92 N LYS A 6 -1.273 -6.216 3.502 1.00 0.36 N ATOM 93 CA LYS A 6 -2.212 -7.021 4.220 1.00 0.39 C ATOM 94 C LYS A 6 -3.546 -6.362 4.151 1.00 0.46 C ATOM 95 O LYS A 6 -3.659 -5.202 4.543 1.00 0.53 O ATOM 96 CB LYS A 6 -1.700 -7.169 5.662 1.00 0.54 C ATOM 97 CG LYS A 6 -2.472 -8.227 6.455 1.00 1.22 C ATOM 98 CD LYS A 6 -1.995 -8.127 7.904 1.00 1.37 C ATOM 99 CE LYS A 6 -2.728 -9.039 8.891 1.00 1.93 C ATOM 100 NZ LYS A 6 -2.192 -10.419 8.921 1.00 2.09 N ATOM 0 H LYS A 6 -1.033 -5.369 4.018 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.315 -8.018 3.793 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -0.643 -7.434 5.643 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -1.779 -6.209 6.172 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -3.546 -8.053 6.389 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -2.285 -9.223 6.054 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -0.931 -8.361 7.937 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -2.105 -7.095 8.236 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -2.662 -8.609 9.890 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -3.785 -9.073 8.628 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 -2.730 -10.985 9.608 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -2.279 -10.846 7.977 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -1.190 -10.396 9.200 1.00 2.09 H new ATOM 114 N THR A 7 -4.563 -7.143 3.742 1.00 0.58 N ATOM 115 CA THR A 7 -5.845 -6.515 3.660 1.00 0.78 C ATOM 116 C THR A 7 -6.537 -6.593 4.978 1.00 0.94 C ATOM 117 O THR A 7 -6.054 -7.074 6.001 1.00 0.99 O ATOM 118 CB THR A 7 -6.711 -6.994 2.533 1.00 0.90 C ATOM 119 OG1 THR A 7 -7.448 -8.197 2.704 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.774 -7.086 1.317 1.00 0.92 C ATOM 0 H THR A 7 -4.512 -8.129 3.487 1.00 0.58 H new ATOM 0 HA THR A 7 -5.658 -5.470 3.415 1.00 0.78 H new ATOM 0 HB THR A 7 -7.526 -6.278 2.434 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.965 -8.382 1.892 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.337 -7.431 0.449 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.352 -6.103 1.108 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.969 -7.789 1.530 1.00 0.92 H new ATOM 128 N LEU A 8 -7.750 -6.014 4.995 1.00 1.17 N ATOM 129 CA LEU A 8 -8.754 -6.107 6.009 1.00 1.39 C ATOM 130 C LEU A 8 -9.340 -7.466 6.179 1.00 1.44 C ATOM 131 O LEU A 8 -9.472 -7.963 7.296 1.00 1.60 O ATOM 132 CB LEU A 8 -9.816 -4.994 6.017 1.00 1.66 C ATOM 133 CG LEU A 8 -10.646 -4.941 7.311 1.00 2.11 C ATOM 134 CD1 LEU A 8 -9.801 -4.316 8.434 1.00 2.53 C ATOM 135 CD2 LEU A 8 -11.774 -3.919 7.092 1.00 2.43 C ATOM 0 H LEU A 8 -8.056 -5.423 4.222 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.171 -5.918 6.910 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -9.323 -4.033 5.872 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.488 -5.139 5.171 1.00 1.66 H new ATOM 0 HG LEU A 8 -10.990 -5.946 7.557 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.387 -4.277 9.352 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -8.909 -4.921 8.598 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -9.507 -3.306 8.149 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -12.386 -3.854 7.992 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -11.343 -2.942 6.875 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -12.394 -4.236 6.254 1.00 2.43 H new ATOM 147 N THR A 9 -9.624 -8.175 5.071 1.00 1.41 N ATOM 148 CA THR A 9 -10.231 -9.467 5.147 1.00 1.51 C ATOM 149 C THR A 9 -9.195 -10.446 5.580 1.00 1.37 C ATOM 150 O THR A 9 -9.436 -11.323 6.408 1.00 1.62 O ATOM 151 CB THR A 9 -10.939 -9.910 3.901 1.00 1.65 C ATOM 152 OG1 THR A 9 -10.199 -10.006 2.693 1.00 1.89 O ATOM 153 CG2 THR A 9 -12.137 -8.992 3.602 1.00 2.08 C ATOM 0 H THR A 9 -9.433 -7.853 4.122 1.00 1.41 H new ATOM 0 HA THR A 9 -11.034 -9.407 5.882 1.00 1.51 H new ATOM 0 HB THR A 9 -11.205 -10.933 4.167 1.00 1.65 H new ATOM 0 HG1 THR A 9 -9.365 -9.499 2.779 1.00 1.89 H new ATOM 0 HG21 THR A 9 -12.637 -9.330 2.694 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.838 -9.025 4.436 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.786 -7.969 3.463 1.00 2.08 H new ATOM 161 N GLY A 10 -7.962 -10.269 5.071 1.00 1.18 N ATOM 162 CA GLY A 10 -6.807 -10.973 5.531 1.00 1.22 C ATOM 163 C GLY A 10 -5.921 -11.435 4.425 1.00 0.99 C ATOM 164 O GLY A 10 -5.266 -12.468 4.556 1.00 1.31 O ATOM 0 H GLY A 10 -7.764 -9.614 4.315 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -6.237 -10.326 6.198 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -7.125 -11.835 6.117 1.00 1.22 H new ATOM 168 N LYS A 11 -5.866 -10.770 3.258 1.00 0.73 N ATOM 169 CA LYS A 11 -5.051 -11.278 2.198 1.00 0.60 C ATOM 170 C LYS A 11 -3.703 -10.643 2.214 1.00 0.51 C ATOM 171 O LYS A 11 -3.578 -9.423 2.314 1.00 0.63 O ATOM 172 CB LYS A 11 -5.697 -11.023 0.826 1.00 0.75 C ATOM 173 CG LYS A 11 -7.131 -11.555 0.785 1.00 0.87 C ATOM 174 CD LYS A 11 -7.708 -11.534 -0.632 1.00 1.04 C ATOM 175 CE LYS A 11 -7.376 -10.325 -1.509 1.00 1.30 C ATOM 176 NZ LYS A 11 -8.175 -10.491 -2.743 1.00 1.40 N ATOM 0 H LYS A 11 -6.368 -9.907 3.050 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.954 -12.352 2.357 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -5.696 -9.954 0.613 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.105 -11.503 0.047 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -7.151 -12.575 1.170 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -7.760 -10.954 1.442 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -7.364 -12.430 -1.149 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -8.793 -11.607 -0.555 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -7.628 -9.393 -1.002 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -6.310 -10.287 -1.735 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -7.594 -10.243 -3.569 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -8.488 -11.480 -2.824 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -9.006 -9.867 -2.705 1.00 1.40 H new ATOM 190 N THR A 12 -2.618 -11.436 2.178 1.00 0.49 N ATOM 191 CA THR A 12 -1.291 -10.919 2.309 1.00 0.48 C ATOM 192 C THR A 12 -0.576 -11.192 1.031 1.00 0.52 C ATOM 193 O THR A 12 0.181 -12.137 0.815 1.00 0.72 O ATOM 194 CB THR A 12 -0.508 -11.534 3.431 1.00 0.64 C ATOM 195 OG1 THR A 12 -1.193 -11.579 4.674 1.00 0.77 O ATOM 196 CG2 THR A 12 0.670 -10.558 3.582 1.00 0.78 C ATOM 0 H THR A 12 -2.661 -12.448 2.057 1.00 0.49 H new ATOM 0 HA THR A 12 -1.374 -9.856 2.533 1.00 0.48 H new ATOM 0 HB THR A 12 -0.264 -12.571 3.200 1.00 0.64 H new ATOM 0 HG1 THR A 12 -0.617 -11.994 5.350 1.00 0.77 H new ATOM 0 HG21 THR A 12 1.326 -10.900 4.382 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.229 -10.516 2.647 1.00 0.78 H new ATOM 0 HG23 THR A 12 0.291 -9.565 3.823 1.00 0.78 H new ATOM 204 N ILE A 13 -0.711 -10.187 0.148 1.00 0.48 N ATOM 205 CA ILE A 13 -0.172 -10.139 -1.176 1.00 0.55 C ATOM 206 C ILE A 13 1.146 -9.453 -1.061 1.00 0.51 C ATOM 207 O ILE A 13 1.266 -8.389 -0.457 1.00 0.56 O ATOM 208 CB ILE A 13 -1.037 -9.577 -2.265 1.00 0.69 C ATOM 209 CG1 ILE A 13 -1.695 -8.217 -1.981 1.00 1.15 C ATOM 210 CG2 ILE A 13 -2.169 -10.579 -2.548 1.00 1.13 C ATOM 211 CD1 ILE A 13 -1.840 -7.407 -3.267 1.00 1.55 C ATOM 0 H ILE A 13 -1.237 -9.344 0.378 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.083 -11.166 -1.531 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.360 -9.414 -3.103 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.675 -8.369 -1.529 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -1.095 -7.661 -1.261 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -2.811 -10.189 -3.338 1.00 1.13 H new ATOM 0 HG22 ILE A 13 -1.742 -11.531 -2.864 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -2.758 -10.728 -1.643 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -2.308 -6.448 -3.042 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -0.856 -7.237 -3.703 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.460 -7.956 -3.975 1.00 1.55 H new ATOM 223 N THR A 14 2.134 -10.021 -1.775 1.00 0.55 N ATOM 224 CA THR A 14 3.514 -9.662 -1.891 1.00 0.54 C ATOM 225 C THR A 14 3.800 -8.795 -3.068 1.00 0.55 C ATOM 226 O THR A 14 3.418 -9.167 -4.177 1.00 0.72 O ATOM 227 CB THR A 14 4.377 -10.863 -2.148 1.00 0.67 C ATOM 228 OG1 THR A 14 3.947 -11.988 -1.399 1.00 1.08 O ATOM 229 CG2 THR A 14 5.794 -10.608 -1.605 1.00 1.03 C ATOM 0 H THR A 14 1.933 -10.842 -2.346 1.00 0.55 H new ATOM 0 HA THR A 14 3.726 -9.159 -0.947 1.00 0.54 H new ATOM 0 HB THR A 14 4.333 -11.039 -3.223 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.530 -12.752 -1.592 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.418 -11.482 -1.793 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.224 -9.740 -2.105 1.00 1.03 H new ATOM 0 HG23 THR A 14 5.744 -10.421 -0.532 1.00 1.03 H new ATOM 237 N LEU A 15 4.481 -7.655 -2.859 1.00 0.50 N ATOM 238 CA LEU A 15 4.853 -6.754 -3.904 1.00 0.55 C ATOM 239 C LEU A 15 6.323 -6.521 -3.972 1.00 0.52 C ATOM 240 O LEU A 15 7.067 -6.542 -2.992 1.00 0.58 O ATOM 241 CB LEU A 15 4.214 -5.355 -3.866 1.00 0.69 C ATOM 242 CG LEU A 15 2.693 -5.372 -3.637 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.321 -3.897 -3.413 1.00 1.38 C ATOM 244 CD2 LEU A 15 1.909 -5.936 -4.834 1.00 1.55 C ATOM 0 H LEU A 15 4.782 -7.351 -1.933 1.00 0.50 H new ATOM 0 HA LEU A 15 4.472 -7.288 -4.775 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.685 -4.772 -3.074 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.425 -4.844 -4.806 1.00 0.69 H new ATOM 0 HG LEU A 15 2.438 -6.020 -2.798 1.00 0.76 H new ATOM 0 HD11 LEU A 15 1.248 -3.815 -3.241 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.858 -3.514 -2.545 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.593 -3.315 -4.294 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.842 -5.921 -4.610 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.103 -5.326 -5.716 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.225 -6.961 -5.025 1.00 1.55 H new ATOM 256 N GLU A 16 6.794 -6.227 -5.197 1.00 0.59 N ATOM 257 CA GLU A 16 8.166 -5.866 -5.377 1.00 0.63 C ATOM 258 C GLU A 16 8.231 -4.449 -5.832 1.00 0.65 C ATOM 259 O GLU A 16 7.854 -4.092 -6.947 1.00 0.81 O ATOM 260 CB GLU A 16 8.816 -6.808 -6.404 1.00 0.76 C ATOM 261 CG GLU A 16 9.376 -8.024 -5.664 1.00 1.41 C ATOM 262 CD GLU A 16 10.392 -8.764 -6.522 1.00 1.52 C ATOM 263 OE1 GLU A 16 11.606 -8.434 -6.452 1.00 1.92 O ATOM 264 OE2 GLU A 16 10.015 -9.686 -7.295 1.00 1.95 O ATOM 0 H GLU A 16 6.236 -6.238 -6.050 1.00 0.59 H new ATOM 0 HA GLU A 16 8.712 -5.961 -4.438 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.083 -7.122 -7.147 1.00 0.76 H new ATOM 0 HB3 GLU A 16 9.612 -6.292 -6.940 1.00 0.76 H new ATOM 0 HG2 GLU A 16 9.845 -7.704 -4.734 1.00 1.41 H new ATOM 0 HG3 GLU A 16 8.562 -8.697 -5.396 1.00 1.41 H new ATOM 271 N VAL A 17 8.763 -3.531 -5.005 1.00 0.61 N ATOM 272 CA VAL A 17 8.831 -2.129 -5.278 1.00 0.63 C ATOM 273 C VAL A 17 10.240 -1.650 -5.332 1.00 0.65 C ATOM 274 O VAL A 17 11.105 -2.472 -5.033 1.00 0.76 O ATOM 275 CB VAL A 17 8.145 -1.289 -4.242 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.666 -1.688 -4.103 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.828 -1.543 -2.888 1.00 0.92 C ATOM 0 H VAL A 17 9.166 -3.779 -4.101 1.00 0.61 H new ATOM 0 HA VAL A 17 8.329 -2.017 -6.239 1.00 0.63 H new ATOM 0 HB VAL A 17 8.209 -0.242 -4.540 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.191 -1.065 -3.346 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.160 -1.548 -5.058 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.598 -2.735 -3.806 1.00 0.96 H new ATOM 0 HG21 VAL A 17 8.345 -0.941 -2.118 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.743 -2.599 -2.630 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.881 -1.269 -2.955 1.00 0.92 H new ATOM 287 N GLU A 18 10.555 -0.386 -5.670 1.00 0.68 N ATOM 288 CA GLU A 18 11.792 0.270 -5.380 1.00 0.74 C ATOM 289 C GLU A 18 11.507 1.276 -4.319 1.00 0.71 C ATOM 290 O GLU A 18 10.410 1.834 -4.320 1.00 0.74 O ATOM 291 CB GLU A 18 12.291 1.072 -6.593 1.00 0.88 C ATOM 292 CG GLU A 18 12.587 0.383 -7.927 1.00 1.16 C ATOM 293 CD GLU A 18 13.563 -0.773 -7.749 1.00 1.71 C ATOM 294 OE1 GLU A 18 14.645 -0.497 -7.165 1.00 2.35 O ATOM 295 OE2 GLU A 18 13.264 -1.911 -8.199 1.00 2.33 O ATOM 0 H GLU A 18 9.905 0.214 -6.177 1.00 0.68 H new ATOM 0 HA GLU A 18 12.533 -0.478 -5.097 1.00 0.74 H new ATOM 0 HB2 GLU A 18 11.549 1.845 -6.791 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.206 1.579 -6.286 1.00 0.88 H new ATOM 0 HG2 GLU A 18 11.658 0.014 -8.362 1.00 1.16 H new ATOM 0 HG3 GLU A 18 13.002 1.107 -8.628 1.00 1.16 H new ATOM 302 N PRO A 19 12.339 1.646 -3.391 1.00 0.74 N ATOM 303 CA PRO A 19 11.993 2.533 -2.320 1.00 0.74 C ATOM 304 C PRO A 19 11.823 3.941 -2.777 1.00 0.70 C ATOM 305 O PRO A 19 11.199 4.671 -2.009 1.00 0.74 O ATOM 306 CB PRO A 19 13.105 2.395 -1.284 1.00 0.86 C ATOM 307 CG PRO A 19 14.309 1.975 -2.141 1.00 0.95 C ATOM 308 CD PRO A 19 13.716 1.183 -3.318 1.00 0.82 C ATOM 0 HA PRO A 19 11.025 2.267 -1.896 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.288 3.332 -0.758 1.00 0.86 H new ATOM 0 HB3 PRO A 19 12.865 1.647 -0.528 1.00 0.86 H new ATOM 0 HG2 PRO A 19 14.864 2.845 -2.493 1.00 0.95 H new ATOM 0 HG3 PRO A 19 15.005 1.364 -1.567 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.254 1.381 -4.245 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.768 0.108 -3.143 1.00 0.82 H new ATOM 316 N SER A 20 12.333 4.372 -3.944 1.00 0.70 N ATOM 317 CA SER A 20 12.185 5.691 -4.476 1.00 0.74 C ATOM 318 C SER A 20 10.988 5.844 -5.349 1.00 0.71 C ATOM 319 O SER A 20 10.802 6.847 -6.036 1.00 0.80 O ATOM 320 CB SER A 20 13.467 6.032 -5.256 1.00 0.89 C ATOM 321 OG SER A 20 13.698 5.012 -6.216 1.00 1.45 O ATOM 0 H SER A 20 12.881 3.763 -4.552 1.00 0.70 H new ATOM 0 HA SER A 20 12.032 6.380 -3.645 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.364 6.999 -5.749 1.00 0.89 H new ATOM 0 HB3 SER A 20 14.315 6.110 -4.575 1.00 0.89 H new ATOM 0 HG SER A 20 14.512 5.217 -6.722 1.00 1.45 H new ATOM 327 N ASP A 21 10.063 4.869 -5.416 1.00 0.70 N ATOM 328 CA ASP A 21 8.884 4.918 -6.223 1.00 0.73 C ATOM 329 C ASP A 21 7.810 5.543 -5.402 1.00 0.64 C ATOM 330 O ASP A 21 7.992 5.684 -4.193 1.00 0.66 O ATOM 331 CB ASP A 21 8.534 3.467 -6.594 1.00 0.87 C ATOM 332 CG ASP A 21 7.642 3.446 -7.826 1.00 1.05 C ATOM 333 OD1 ASP A 21 7.253 4.536 -8.324 1.00 1.50 O ATOM 334 OD2 ASP A 21 7.176 2.402 -8.355 1.00 1.69 O ATOM 0 H ASP A 21 10.142 4.004 -4.881 1.00 0.70 H new ATOM 0 HA ASP A 21 9.013 5.500 -7.135 1.00 0.73 H new ATOM 0 HB2 ASP A 21 9.446 2.902 -6.786 1.00 0.87 H new ATOM 0 HB3 ASP A 21 8.027 2.982 -5.760 1.00 0.87 H new ATOM 339 N THR A 22 6.762 6.100 -6.035 1.00 0.63 N ATOM 340 CA THR A 22 5.710 6.682 -5.260 1.00 0.58 C ATOM 341 C THR A 22 4.728 5.698 -4.722 1.00 0.53 C ATOM 342 O THR A 22 4.768 4.509 -5.033 1.00 0.58 O ATOM 343 CB THR A 22 4.969 7.750 -6.008 1.00 0.63 C ATOM 344 OG1 THR A 22 4.331 7.242 -7.170 1.00 0.70 O ATOM 345 CG2 THR A 22 5.999 8.826 -6.392 1.00 0.75 C ATOM 0 H THR A 22 6.643 6.148 -7.047 1.00 0.63 H new ATOM 0 HA THR A 22 6.231 7.125 -4.411 1.00 0.58 H new ATOM 0 HB THR A 22 4.179 8.160 -5.378 1.00 0.63 H new ATOM 0 HG1 THR A 22 3.858 7.968 -7.628 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.502 9.626 -6.940 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.454 9.233 -5.489 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.772 8.382 -7.019 1.00 0.75 H new ATOM 353 N ILE A 23 3.837 6.184 -3.840 1.00 0.51 N ATOM 354 CA ILE A 23 2.756 5.451 -3.256 1.00 0.48 C ATOM 355 C ILE A 23 1.737 5.174 -4.307 1.00 0.48 C ATOM 356 O ILE A 23 1.185 4.075 -4.291 1.00 0.51 O ATOM 357 CB ILE A 23 2.111 6.209 -2.134 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.035 6.343 -0.912 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.903 5.406 -1.622 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.665 5.051 -0.392 1.00 0.73 C ATOM 0 H ILE A 23 3.874 7.150 -3.514 1.00 0.51 H new ATOM 0 HA ILE A 23 3.156 4.523 -2.848 1.00 0.48 H new ATOM 0 HB ILE A 23 1.854 7.191 -2.530 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.837 7.037 -1.164 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.465 6.796 -0.101 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.426 5.948 -0.805 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.188 5.268 -2.433 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.238 4.432 -1.264 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.294 5.274 0.470 1.00 0.73 H new ATOM 0 HD12 ILE A 23 2.879 4.356 -0.097 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.272 4.600 -1.177 1.00 0.73 H new ATOM 372 N GLU A 24 1.484 6.159 -5.188 1.00 0.50 N ATOM 373 CA GLU A 24 0.702 5.906 -6.357 1.00 0.53 C ATOM 374 C GLU A 24 1.013 4.679 -7.144 1.00 0.50 C ATOM 375 O GLU A 24 0.092 3.986 -7.574 1.00 0.55 O ATOM 376 CB GLU A 24 0.884 6.949 -7.474 1.00 0.64 C ATOM 377 CG GLU A 24 -0.083 6.836 -8.654 1.00 0.95 C ATOM 378 CD GLU A 24 0.163 7.918 -9.695 1.00 1.05 C ATOM 379 OE1 GLU A 24 1.059 8.792 -9.543 1.00 1.56 O ATOM 380 OE2 GLU A 24 -0.638 7.837 -10.663 1.00 1.62 O ATOM 0 H GLU A 24 1.816 7.119 -5.093 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.273 5.871 -5.871 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.781 7.943 -7.038 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.903 6.872 -7.855 1.00 0.64 H new ATOM 0 HG2 GLU A 24 0.023 5.855 -9.118 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -1.108 6.908 -8.291 1.00 0.95 H new ATOM 387 N ASN A 25 2.294 4.384 -7.424 1.00 0.51 N ATOM 388 CA ASN A 25 2.734 3.197 -8.092 1.00 0.52 C ATOM 389 C ASN A 25 2.589 1.897 -7.379 1.00 0.47 C ATOM 390 O ASN A 25 2.208 0.904 -7.996 1.00 0.53 O ATOM 391 CB ASN A 25 4.178 3.284 -8.612 1.00 0.64 C ATOM 392 CG ASN A 25 4.136 4.222 -9.810 1.00 1.23 C ATOM 393 OD1 ASN A 25 3.308 4.090 -10.710 1.00 2.13 O ATOM 394 ND2 ASN A 25 5.176 5.097 -9.843 1.00 1.57 N ATOM 0 H ASN A 25 3.063 5.005 -7.172 1.00 0.51 H new ATOM 0 HA ASN A 25 2.014 3.179 -8.910 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.848 3.665 -7.841 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.549 2.300 -8.899 1.00 0.64 H new ATOM 0 HD21 ASN A 25 5.309 5.701 -10.654 1.00 1.57 H new ATOM 0 HD22 ASN A 25 5.823 5.150 -9.056 1.00 1.57 H new ATOM 401 N VAL A 26 2.776 1.904 -6.047 1.00 0.45 N ATOM 402 CA VAL A 26 2.474 0.763 -5.239 1.00 0.44 C ATOM 403 C VAL A 26 1.029 0.401 -5.261 1.00 0.40 C ATOM 404 O VAL A 26 0.663 -0.774 -5.239 1.00 0.44 O ATOM 405 CB VAL A 26 2.892 0.963 -3.812 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.813 -0.407 -3.118 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.352 1.438 -3.902 1.00 0.62 C ATOM 0 H VAL A 26 3.138 2.704 -5.527 1.00 0.45 H new ATOM 0 HA VAL A 26 3.044 -0.054 -5.680 1.00 0.44 H new ATOM 0 HB VAL A 26 2.278 1.673 -3.258 1.00 0.50 H new ATOM 0 HG11 VAL A 26 3.110 -0.304 -2.074 1.00 0.60 H new ATOM 0 HG12 VAL A 26 1.791 -0.782 -3.169 1.00 0.60 H new ATOM 0 HG13 VAL A 26 3.482 -1.107 -3.618 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.741 1.610 -2.898 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.953 0.676 -4.399 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.398 2.365 -4.473 1.00 0.62 H new ATOM 417 N LYS A 27 0.169 1.424 -5.419 1.00 0.40 N ATOM 418 CA LYS A 27 -1.216 1.241 -5.724 1.00 0.41 C ATOM 419 C LYS A 27 -1.595 0.772 -7.086 1.00 0.38 C ATOM 420 O LYS A 27 -2.689 0.259 -7.324 1.00 0.42 O ATOM 421 CB LYS A 27 -2.092 2.474 -5.441 1.00 0.51 C ATOM 422 CG LYS A 27 -2.032 2.972 -3.996 1.00 0.76 C ATOM 423 CD LYS A 27 -2.867 4.254 -3.974 1.00 0.82 C ATOM 424 CE LYS A 27 -3.412 4.781 -2.646 1.00 1.22 C ATOM 425 NZ LYS A 27 -4.150 6.020 -2.984 1.00 1.11 N ATOM 0 H LYS A 27 0.444 2.402 -5.332 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.409 0.420 -5.033 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -1.785 3.283 -6.104 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.126 2.234 -5.687 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.434 2.229 -3.307 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.004 3.167 -3.690 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.260 5.045 -4.414 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -3.718 4.099 -4.637 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -4.068 4.050 -2.174 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.604 4.985 -1.944 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -4.039 6.711 -2.215 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -3.771 6.420 -3.866 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -5.159 5.800 -3.109 1.00 1.11 H new ATOM 439 N ALA A 28 -0.749 1.032 -8.099 1.00 0.39 N ATOM 440 CA ALA A 28 -0.935 0.458 -9.394 1.00 0.39 C ATOM 441 C ALA A 28 -0.465 -0.955 -9.356 1.00 0.36 C ATOM 442 O ALA A 28 -1.006 -1.760 -10.112 1.00 0.42 O ATOM 443 CB ALA A 28 -0.046 1.143 -10.446 1.00 0.51 C ATOM 0 H ALA A 28 0.065 1.641 -8.020 1.00 0.39 H new ATOM 0 HA ALA A 28 -1.989 0.563 -9.650 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.213 0.682 -11.419 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.296 2.203 -10.499 1.00 0.51 H new ATOM 0 HB3 ALA A 28 1.001 1.031 -10.166 1.00 0.51 H new ATOM 449 N LYS A 29 0.383 -1.365 -8.396 1.00 0.39 N ATOM 450 CA LYS A 29 0.770 -2.741 -8.364 1.00 0.43 C ATOM 451 C LYS A 29 -0.322 -3.511 -7.705 1.00 0.44 C ATOM 452 O LYS A 29 -0.532 -4.693 -7.969 1.00 0.54 O ATOM 453 CB LYS A 29 2.047 -2.935 -7.530 1.00 0.54 C ATOM 454 CG LYS A 29 3.255 -2.400 -8.301 1.00 0.65 C ATOM 455 CD LYS A 29 4.646 -2.539 -7.678 1.00 1.08 C ATOM 456 CE LYS A 29 5.713 -1.640 -8.304 1.00 1.24 C ATOM 457 NZ LYS A 29 5.807 -1.891 -9.759 1.00 1.44 N ATOM 0 H LYS A 29 0.787 -0.773 -7.670 1.00 0.39 H new ATOM 0 HA LYS A 29 0.953 -3.079 -9.384 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.953 -2.415 -6.577 1.00 0.54 H new ATOM 0 HB3 LYS A 29 2.187 -3.992 -7.303 1.00 0.54 H new ATOM 0 HG2 LYS A 29 3.276 -2.899 -9.270 1.00 0.65 H new ATOM 0 HG3 LYS A 29 3.083 -1.341 -8.491 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.578 -2.314 -6.614 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.967 -3.577 -7.764 1.00 1.08 H new ATOM 0 HE2 LYS A 29 5.468 -0.593 -8.124 1.00 1.24 H new ATOM 0 HE3 LYS A 29 6.678 -1.827 -7.833 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.623 -1.376 -10.148 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 5.927 -2.910 -9.928 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 4.937 -1.563 -10.225 1.00 1.44 H new ATOM 471 N ILE A 30 -1.162 -2.875 -6.869 1.00 0.41 N ATOM 472 CA ILE A 30 -2.376 -3.470 -6.404 1.00 0.44 C ATOM 473 C ILE A 30 -3.492 -3.348 -7.385 1.00 0.45 C ATOM 474 O ILE A 30 -4.302 -4.270 -7.455 1.00 0.56 O ATOM 475 CB ILE A 30 -2.826 -2.826 -5.126 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.742 -3.158 -4.087 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.212 -3.318 -4.677 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.939 -2.175 -2.934 1.00 1.32 C ATOM 0 H ILE A 30 -0.996 -1.934 -6.511 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.149 -4.526 -6.254 1.00 0.44 H new ATOM 0 HB ILE A 30 -2.941 -1.750 -5.255 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.837 -4.187 -3.741 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.746 -3.057 -4.518 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.491 -2.821 -3.748 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.948 -3.086 -5.447 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -4.181 -4.396 -4.517 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -1.193 -2.365 -2.162 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.829 -1.155 -3.302 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.936 -2.303 -2.513 1.00 1.32 H new ATOM 490 N GLN A 31 -3.592 -2.346 -8.276 1.00 0.41 N ATOM 491 CA GLN A 31 -4.550 -2.214 -9.330 1.00 0.48 C ATOM 492 C GLN A 31 -4.415 -3.257 -10.385 1.00 0.52 C ATOM 493 O GLN A 31 -5.437 -3.789 -10.815 1.00 0.66 O ATOM 494 CB GLN A 31 -4.371 -0.832 -9.983 1.00 0.52 C ATOM 495 CG GLN A 31 -5.252 -0.342 -11.134 1.00 0.70 C ATOM 496 CD GLN A 31 -4.864 1.062 -11.578 1.00 0.97 C ATOM 497 OE1 GLN A 31 -3.772 1.531 -11.261 1.00 1.70 O ATOM 498 NE2 GLN A 31 -5.796 1.755 -12.286 1.00 1.43 N ATOM 0 H GLN A 31 -2.944 -1.559 -8.256 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.538 -2.333 -8.884 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -4.465 -0.096 -9.184 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.342 -0.787 -10.338 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.165 -1.028 -11.977 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.297 -0.350 -10.823 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -6.686 1.317 -12.522 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -5.604 2.713 -12.581 1.00 1.43 H new ATOM 507 N ASP A 32 -3.175 -3.659 -10.711 1.00 0.50 N ATOM 508 CA ASP A 32 -2.886 -4.783 -11.548 1.00 0.60 C ATOM 509 C ASP A 32 -3.428 -6.049 -10.980 1.00 0.65 C ATOM 510 O ASP A 32 -4.227 -6.703 -11.648 1.00 0.81 O ATOM 511 CB ASP A 32 -1.377 -4.854 -11.838 1.00 0.67 C ATOM 512 CG ASP A 32 -1.002 -6.021 -12.739 1.00 0.91 C ATOM 513 OD1 ASP A 32 -0.962 -5.852 -13.986 1.00 1.55 O ATOM 514 OD2 ASP A 32 -0.463 -7.058 -12.267 1.00 1.51 O ATOM 0 H ASP A 32 -2.338 -3.181 -10.378 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.395 -4.647 -12.502 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.058 -3.923 -12.306 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.835 -4.940 -10.896 1.00 0.67 H new ATOM 519 N LYS A 33 -3.075 -6.450 -9.745 1.00 0.62 N ATOM 520 CA LYS A 33 -3.405 -7.705 -9.142 1.00 0.73 C ATOM 521 C LYS A 33 -4.796 -7.843 -8.625 1.00 0.69 C ATOM 522 O LYS A 33 -5.479 -8.813 -8.952 1.00 0.83 O ATOM 523 CB LYS A 33 -2.504 -7.803 -7.901 1.00 0.85 C ATOM 524 CG LYS A 33 -1.035 -8.098 -8.213 1.00 1.31 C ATOM 525 CD LYS A 33 -0.145 -8.292 -6.984 1.00 1.71 C ATOM 526 CE LYS A 33 1.355 -8.364 -7.276 1.00 2.26 C ATOM 527 NZ LYS A 33 1.683 -9.336 -8.343 1.00 2.62 N ATOM 0 H LYS A 33 -2.522 -5.857 -9.127 1.00 0.62 H new ATOM 0 HA LYS A 33 -3.282 -8.464 -9.914 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -2.565 -6.866 -7.347 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.889 -8.586 -7.247 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.982 -8.996 -8.828 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -0.633 -7.279 -8.810 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.326 -7.471 -6.290 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -0.446 -9.209 -6.478 1.00 1.71 H new ATOM 0 HE2 LYS A 33 1.712 -7.376 -7.568 1.00 2.26 H new ATOM 0 HE3 LYS A 33 1.886 -8.638 -6.364 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.716 -9.407 -8.442 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 1.294 -10.268 -8.095 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.270 -9.017 -9.242 1.00 2.62 H new ATOM 541 N GLU A 34 -5.307 -6.933 -7.778 1.00 0.63 N ATOM 542 CA GLU A 34 -6.504 -7.149 -7.024 1.00 0.67 C ATOM 543 C GLU A 34 -7.631 -6.472 -7.726 1.00 0.69 C ATOM 544 O GLU A 34 -8.777 -6.841 -7.474 1.00 0.95 O ATOM 545 CB GLU A 34 -6.321 -6.839 -5.529 1.00 0.73 C ATOM 546 CG GLU A 34 -5.246 -7.668 -4.823 1.00 0.83 C ATOM 547 CD GLU A 34 -5.480 -9.164 -4.973 1.00 0.95 C ATOM 548 OE1 GLU A 34 -6.623 -9.666 -4.815 1.00 1.48 O ATOM 549 OE2 GLU A 34 -4.483 -9.911 -5.164 1.00 1.37 O ATOM 0 H GLU A 34 -4.878 -6.023 -7.612 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.765 -8.207 -6.990 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.074 -5.783 -5.420 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.272 -6.998 -5.021 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.268 -7.413 -5.230 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -5.228 -7.410 -3.764 1.00 0.83 H new ATOM 556 N GLY A 35 -7.434 -5.424 -8.545 1.00 0.63 N ATOM 557 CA GLY A 35 -8.437 -4.768 -9.326 1.00 0.68 C ATOM 558 C GLY A 35 -9.186 -3.730 -8.565 1.00 0.76 C ATOM 559 O GLY A 35 -10.372 -3.520 -8.811 1.00 1.12 O ATOM 0 H GLY A 35 -6.511 -5.007 -8.670 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.968 -4.305 -10.194 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.140 -5.512 -9.702 1.00 0.68 H new ATOM 563 N ILE A 36 -8.506 -2.983 -7.677 1.00 0.70 N ATOM 564 CA ILE A 36 -9.019 -1.955 -6.825 1.00 0.76 C ATOM 565 C ILE A 36 -8.554 -0.649 -7.370 1.00 0.71 C ATOM 566 O ILE A 36 -7.387 -0.537 -7.743 1.00 0.73 O ATOM 567 CB ILE A 36 -8.709 -2.192 -5.376 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.935 -3.635 -4.896 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.479 -1.160 -4.534 1.00 1.55 C ATOM 570 CD1 ILE A 36 -8.074 -4.182 -3.758 1.00 1.16 C ATOM 0 H ILE A 36 -7.503 -3.113 -7.545 1.00 0.70 H new ATOM 0 HA ILE A 36 -10.109 -1.955 -6.830 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.636 -2.054 -5.243 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.978 -3.720 -4.590 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.801 -4.292 -5.755 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -9.264 -1.319 -3.477 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.170 -0.154 -4.820 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.549 -1.274 -4.708 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -8.363 -5.211 -3.545 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -7.024 -4.153 -4.050 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -8.220 -3.572 -2.866 1.00 1.16 H new ATOM 582 N PRO A 37 -9.326 0.360 -7.650 1.00 0.75 N ATOM 583 CA PRO A 37 -8.805 1.578 -8.200 1.00 0.79 C ATOM 584 C PRO A 37 -7.952 2.404 -7.301 1.00 0.75 C ATOM 585 O PRO A 37 -8.233 2.367 -6.104 1.00 0.75 O ATOM 586 CB PRO A 37 -10.048 2.405 -8.520 1.00 0.95 C ATOM 587 CG PRO A 37 -11.111 1.330 -8.800 1.00 1.02 C ATOM 588 CD PRO A 37 -10.779 0.308 -7.702 1.00 0.85 C ATOM 0 HA PRO A 37 -8.156 1.313 -9.035 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.332 3.047 -7.686 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -9.891 3.053 -9.382 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.126 1.718 -8.711 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.018 0.907 -9.800 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.229 0.579 -6.747 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.140 -0.689 -7.953 1.00 0.85 H new ATOM 596 N PRO A 38 -6.987 3.176 -7.707 1.00 0.81 N ATOM 597 CA PRO A 38 -6.142 3.790 -6.726 1.00 0.85 C ATOM 598 C PRO A 38 -6.732 4.855 -5.866 1.00 0.89 C ATOM 599 O PRO A 38 -6.117 5.239 -4.872 1.00 0.99 O ATOM 600 CB PRO A 38 -5.011 4.386 -7.562 1.00 1.01 C ATOM 601 CG PRO A 38 -5.686 4.723 -8.901 1.00 1.25 C ATOM 602 CD PRO A 38 -6.739 3.616 -9.071 1.00 0.98 C ATOM 0 HA PRO A 38 -5.867 3.032 -5.992 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -4.590 5.274 -7.091 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.193 3.677 -7.693 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -6.145 5.711 -8.880 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -4.969 4.722 -9.722 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.646 3.993 -9.543 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.370 2.802 -9.695 1.00 0.98 H new ATOM 610 N ASP A 39 -7.907 5.417 -6.202 1.00 0.96 N ATOM 611 CA ASP A 39 -8.594 6.323 -5.334 1.00 1.11 C ATOM 612 C ASP A 39 -9.239 5.597 -4.204 1.00 1.00 C ATOM 613 O ASP A 39 -9.358 6.057 -3.070 1.00 1.14 O ATOM 614 CB ASP A 39 -9.597 7.178 -6.125 1.00 1.39 C ATOM 615 CG ASP A 39 -10.643 6.411 -6.921 1.00 1.73 C ATOM 616 OD1 ASP A 39 -10.347 5.457 -7.688 1.00 2.23 O ATOM 617 OD2 ASP A 39 -11.817 6.853 -6.801 1.00 2.25 O ATOM 0 H ASP A 39 -8.386 5.241 -7.085 1.00 0.96 H new ATOM 0 HA ASP A 39 -7.864 7.004 -4.896 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.112 7.838 -5.427 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -9.040 7.814 -6.813 1.00 1.39 H new ATOM 622 N GLN A 40 -9.743 4.362 -4.376 1.00 0.87 N ATOM 623 CA GLN A 40 -10.403 3.570 -3.386 1.00 0.84 C ATOM 624 C GLN A 40 -9.502 3.013 -2.338 1.00 0.67 C ATOM 625 O GLN A 40 -9.907 2.772 -1.201 1.00 0.80 O ATOM 626 CB GLN A 40 -11.221 2.468 -4.081 1.00 0.95 C ATOM 627 CG GLN A 40 -12.393 3.007 -4.903 1.00 1.32 C ATOM 628 CD GLN A 40 -13.317 1.884 -5.351 1.00 1.48 C ATOM 629 OE1 GLN A 40 -12.898 0.732 -5.251 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.511 2.239 -5.895 1.00 2.02 N ATOM 0 H GLN A 40 -9.684 3.883 -5.275 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.068 4.237 -2.837 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.563 1.894 -4.734 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.602 1.779 -3.327 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -12.955 3.728 -4.310 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.014 3.539 -5.776 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.780 3.222 -5.938 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -15.138 1.522 -6.261 1.00 2.02 H new ATOM 639 N GLN A 41 -8.221 2.773 -2.668 1.00 0.56 N ATOM 640 CA GLN A 41 -7.353 2.109 -1.745 1.00 0.51 C ATOM 641 C GLN A 41 -6.874 3.062 -0.704 1.00 0.49 C ATOM 642 O GLN A 41 -6.718 4.248 -0.991 1.00 0.65 O ATOM 643 CB GLN A 41 -6.140 1.649 -2.571 1.00 0.67 C ATOM 644 CG GLN A 41 -6.395 0.513 -3.563 1.00 0.69 C ATOM 645 CD GLN A 41 -5.130 0.139 -4.323 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.090 0.031 -3.675 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.350 -0.304 -5.590 1.00 0.61 N ATOM 0 H GLN A 41 -7.792 3.032 -3.556 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.868 1.286 -1.250 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.755 2.507 -3.123 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.355 1.334 -1.883 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.771 -0.360 -3.029 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.169 0.813 -4.269 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.258 -0.158 -6.031 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.607 -0.782 -6.099 1.00 0.61 H new ATOM 656 N ARG A 42 -6.637 2.630 0.547 1.00 0.47 N ATOM 657 CA ARG A 42 -5.993 3.503 1.478 1.00 0.55 C ATOM 658 C ARG A 42 -4.943 2.652 2.106 1.00 0.46 C ATOM 659 O ARG A 42 -5.187 1.553 2.601 1.00 0.52 O ATOM 660 CB ARG A 42 -7.016 3.807 2.586 1.00 0.73 C ATOM 661 CG ARG A 42 -6.700 5.180 3.183 1.00 1.04 C ATOM 662 CD ARG A 42 -7.148 6.244 2.178 1.00 1.28 C ATOM 663 NE ARG A 42 -7.064 7.598 2.794 1.00 1.69 N ATOM 664 CZ ARG A 42 -7.293 8.750 2.098 1.00 2.19 C ATOM 665 NH1 ARG A 42 -7.791 8.647 0.831 1.00 2.34 N ATOM 666 NH2 ARG A 42 -7.280 9.974 2.701 1.00 2.78 N ATOM 0 H ARG A 42 -6.882 1.707 0.906 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.611 4.417 1.023 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -8.027 3.795 2.180 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -6.974 3.040 3.359 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -7.217 5.311 4.133 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -5.633 5.272 3.386 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -6.521 6.201 1.288 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -8.170 6.045 1.857 1.00 1.28 H new ATOM 0 HE ARG A 42 -6.824 7.668 3.783 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -7.981 7.728 0.431 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -7.973 9.489 0.285 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -7.095 10.048 3.701 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -7.455 10.815 2.151 1.00 2.78 H new ATOM 680 N LEU A 43 -3.673 3.069 1.960 1.00 0.46 N ATOM 681 CA LEU A 43 -2.524 2.373 2.449 1.00 0.42 C ATOM 682 C LEU A 43 -2.136 2.956 3.765 1.00 0.43 C ATOM 683 O LEU A 43 -1.801 4.135 3.867 1.00 0.55 O ATOM 684 CB LEU A 43 -1.448 2.420 1.352 1.00 0.55 C ATOM 685 CG LEU A 43 -1.696 1.779 -0.023 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.338 1.827 -0.743 1.00 1.17 C ATOM 687 CD2 LEU A 43 -2.191 0.322 -0.004 1.00 1.12 C ATOM 0 H LEU A 43 -3.436 3.935 1.476 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.706 1.317 2.650 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.214 3.470 1.178 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.551 1.958 1.764 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.499 2.333 -0.510 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.436 1.385 -1.735 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.013 2.863 -0.838 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.399 1.267 -0.168 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -2.332 -0.028 -1.027 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -1.454 -0.306 0.496 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -3.138 0.267 0.532 1.00 1.12 H new ATOM 699 N ILE A 44 -2.025 2.094 4.791 1.00 0.42 N ATOM 700 CA ILE A 44 -1.668 2.447 6.130 1.00 0.46 C ATOM 701 C ILE A 44 -0.423 1.830 6.669 1.00 0.42 C ATOM 702 O ILE A 44 -0.371 0.613 6.843 1.00 0.53 O ATOM 703 CB ILE A 44 -2.796 2.373 7.116 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.103 2.888 6.490 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.402 3.166 8.374 1.00 1.38 C ATOM 706 CD1 ILE A 44 -5.377 2.858 7.331 1.00 1.27 C ATOM 0 H ILE A 44 -2.194 1.094 4.679 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.421 3.502 6.007 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.978 1.337 7.400 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -3.937 3.919 6.178 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.289 2.307 5.587 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.213 3.122 9.101 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.501 2.734 8.809 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.213 4.205 8.105 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -6.208 3.254 6.747 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -5.596 1.831 7.624 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -5.238 3.468 8.224 1.00 1.27 H new ATOM 718 N PHE A 45 0.578 2.683 6.945 1.00 0.42 N ATOM 719 CA PHE A 45 1.733 2.386 7.737 1.00 0.46 C ATOM 720 C PHE A 45 2.083 3.353 8.815 1.00 0.68 C ATOM 721 O PHE A 45 2.090 4.569 8.632 1.00 1.50 O ATOM 722 CB PHE A 45 2.871 2.143 6.732 1.00 0.56 C ATOM 723 CG PHE A 45 3.983 1.412 7.404 1.00 0.64 C ATOM 724 CD1 PHE A 45 3.862 0.055 7.586 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.192 1.979 7.729 1.00 1.19 C ATOM 726 CE1 PHE A 45 4.850 -0.681 8.197 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.227 1.278 8.301 1.00 1.33 C ATOM 728 CZ PHE A 45 6.039 -0.067 8.514 1.00 1.02 C ATOM 0 H PHE A 45 0.582 3.640 6.593 1.00 0.42 H new ATOM 0 HA PHE A 45 1.521 1.507 8.345 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.503 1.566 5.883 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.232 3.093 6.339 1.00 0.56 H new ATOM 0 HD1 PHE A 45 2.969 -0.445 7.241 1.00 1.08 H new ATOM 0 HD2 PHE A 45 5.336 3.030 7.524 1.00 1.19 H new ATOM 0 HE1 PHE A 45 4.695 -1.725 8.424 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.152 1.765 8.572 1.00 1.33 H new ATOM 0 HZ PHE A 45 6.841 -0.653 8.939 1.00 1.02 H new ATOM 738 N ALA A 46 2.476 2.906 10.022 1.00 0.81 N ATOM 739 CA ALA A 46 2.736 3.774 11.128 1.00 0.96 C ATOM 740 C ALA A 46 1.705 4.780 11.509 1.00 0.97 C ATOM 741 O ALA A 46 2.002 5.929 11.831 1.00 1.21 O ATOM 742 CB ALA A 46 4.150 4.378 11.094 1.00 1.20 C ATOM 0 H ALA A 46 2.616 1.918 10.234 1.00 0.81 H new ATOM 0 HA ALA A 46 2.666 3.068 11.955 1.00 0.96 H new ATOM 0 HB1 ALA A 46 4.289 5.028 11.958 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.889 3.577 11.120 1.00 1.20 H new ATOM 0 HB3 ALA A 46 4.276 4.958 10.180 1.00 1.20 H new ATOM 748 N GLY A 47 0.440 4.326 11.568 1.00 0.99 N ATOM 749 CA GLY A 47 -0.716 5.129 11.821 1.00 1.10 C ATOM 750 C GLY A 47 -1.125 5.970 10.661 1.00 1.03 C ATOM 751 O GLY A 47 -2.264 6.421 10.551 1.00 1.30 O ATOM 0 H GLY A 47 0.212 3.341 11.431 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.546 4.479 12.098 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.519 5.776 12.676 1.00 1.10 H new ATOM 755 N LYS A 48 -0.179 6.240 9.744 1.00 0.98 N ATOM 756 CA LYS A 48 -0.356 7.129 8.639 1.00 1.05 C ATOM 757 C LYS A 48 -0.866 6.574 7.354 1.00 0.84 C ATOM 758 O LYS A 48 -0.416 5.559 6.825 1.00 0.81 O ATOM 759 CB LYS A 48 1.006 7.703 8.212 1.00 1.42 C ATOM 760 CG LYS A 48 1.775 8.379 9.349 1.00 1.61 C ATOM 761 CD LYS A 48 3.116 9.002 8.958 1.00 1.87 C ATOM 762 CE LYS A 48 3.956 9.427 10.164 1.00 2.22 C ATOM 763 NZ LYS A 48 3.259 10.234 11.191 1.00 2.55 N ATOM 0 H LYS A 48 0.750 5.820 9.775 1.00 0.98 H new ATOM 0 HA LYS A 48 -1.096 7.818 9.046 1.00 1.05 H new ATOM 0 HB2 LYS A 48 1.616 6.899 7.801 1.00 1.42 H new ATOM 0 HB3 LYS A 48 0.850 8.426 7.411 1.00 1.42 H new ATOM 0 HG2 LYS A 48 1.144 9.157 9.778 1.00 1.61 H new ATOM 0 HG3 LYS A 48 1.951 7.643 10.133 1.00 1.61 H new ATOM 0 HD2 LYS A 48 3.682 8.286 8.363 1.00 1.87 H new ATOM 0 HD3 LYS A 48 2.935 9.871 8.325 1.00 1.87 H new ATOM 0 HE2 LYS A 48 4.349 8.530 10.642 1.00 2.22 H new ATOM 0 HE3 LYS A 48 4.812 9.997 9.802 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 3.921 10.465 11.959 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 2.907 11.113 10.762 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 2.459 9.692 11.575 1.00 2.55 H new ATOM 777 N GLN A 49 -1.859 7.207 6.704 1.00 0.84 N ATOM 778 CA GLN A 49 -2.345 6.924 5.390 1.00 0.80 C ATOM 779 C GLN A 49 -1.289 7.455 4.483 1.00 0.72 C ATOM 780 O GLN A 49 -0.737 8.510 4.789 1.00 0.83 O ATOM 781 CB GLN A 49 -3.769 7.485 5.234 1.00 1.03 C ATOM 782 CG GLN A 49 -4.818 6.697 6.021 1.00 1.67 C ATOM 783 CD GLN A 49 -6.077 7.524 6.243 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.941 7.625 5.373 1.00 2.24 O ATOM 785 NE2 GLN A 49 -6.219 8.019 7.502 1.00 2.48 N ATOM 0 H GLN A 49 -2.363 7.982 7.136 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.486 5.870 5.150 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.781 8.524 5.564 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -4.039 7.483 4.178 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -5.070 5.784 5.482 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.404 6.395 6.983 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -5.468 7.905 8.182 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -7.077 8.504 7.766 1.00 2.48 H new ATOM 794 N LEU A 50 -0.879 6.678 3.464 1.00 0.69 N ATOM 795 CA LEU A 50 0.195 7.106 2.622 1.00 0.66 C ATOM 796 C LEU A 50 -0.321 7.868 1.449 1.00 0.72 C ATOM 797 O LEU A 50 -1.234 7.538 0.694 1.00 0.90 O ATOM 798 CB LEU A 50 1.117 5.946 2.210 1.00 0.65 C ATOM 799 CG LEU A 50 1.482 5.097 3.441 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.201 3.875 2.844 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.335 5.785 4.519 1.00 0.74 C ATOM 0 H LEU A 50 -1.281 5.771 3.226 1.00 0.69 H new ATOM 0 HA LEU A 50 0.818 7.785 3.205 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.621 5.325 1.464 1.00 0.65 H new ATOM 0 HB3 LEU A 50 2.023 6.338 1.747 1.00 0.65 H new ATOM 0 HG LEU A 50 0.577 4.861 4.002 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.504 3.203 3.647 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.526 3.351 2.167 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.083 4.204 2.294 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.525 5.086 5.333 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.283 6.103 4.085 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.803 6.655 4.904 1.00 0.74 H new ATOM 813 N GLU A 51 0.194 9.103 1.320 1.00 0.70 N ATOM 814 CA GLU A 51 -0.139 9.923 0.196 1.00 0.76 C ATOM 815 C GLU A 51 0.678 9.715 -1.032 1.00 0.77 C ATOM 816 O GLU A 51 1.881 9.464 -0.976 1.00 1.23 O ATOM 817 CB GLU A 51 0.002 11.425 0.499 1.00 0.88 C ATOM 818 CG GLU A 51 -0.867 12.004 1.617 1.00 1.35 C ATOM 819 CD GLU A 51 -0.756 13.516 1.735 1.00 1.46 C ATOM 820 OE1 GLU A 51 0.413 13.985 1.729 1.00 1.94 O ATOM 821 OE2 GLU A 51 -1.751 14.286 1.803 1.00 1.89 O ATOM 0 H GLU A 51 0.836 9.532 1.987 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.167 9.613 0.010 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.045 11.622 0.747 1.00 0.88 H new ATOM 0 HB3 GLU A 51 -0.217 11.975 -0.416 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -1.908 11.735 1.437 1.00 1.35 H new ATOM 0 HG3 GLU A 51 -0.580 11.549 2.565 1.00 1.35 H new ATOM 828 N ASP A 52 -0.117 9.673 -2.116 1.00 0.66 N ATOM 829 CA ASP A 52 0.137 9.148 -3.422 1.00 0.65 C ATOM 830 C ASP A 52 1.308 9.695 -4.165 1.00 0.60 C ATOM 831 O ASP A 52 2.180 8.940 -4.589 1.00 0.62 O ATOM 832 CB ASP A 52 -1.137 9.250 -4.277 1.00 0.81 C ATOM 833 CG ASP A 52 -2.249 8.313 -3.827 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.928 8.608 -2.807 1.00 1.56 O ATOM 835 OD2 ASP A 52 -2.469 7.289 -4.529 1.00 1.44 O ATOM 0 H ASP A 52 -1.060 10.059 -2.065 1.00 0.66 H new ATOM 0 HA ASP A 52 0.423 8.112 -3.239 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.503 10.276 -4.247 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -0.887 9.031 -5.315 1.00 0.81 H new ATOM 840 N GLY A 53 1.453 11.020 -4.340 1.00 0.68 N ATOM 841 CA GLY A 53 2.627 11.651 -4.858 1.00 0.73 C ATOM 842 C GLY A 53 3.793 11.716 -3.932 1.00 0.72 C ATOM 843 O GLY A 53 4.689 12.516 -4.195 1.00 0.97 O ATOM 0 H GLY A 53 0.715 11.685 -4.109 1.00 0.68 H new ATOM 0 HA2 GLY A 53 2.933 11.121 -5.760 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.368 12.667 -5.157 1.00 0.73 H new ATOM 847 N ARG A 54 3.971 10.907 -2.872 1.00 0.64 N ATOM 848 CA ARG A 54 5.188 10.822 -2.126 1.00 0.63 C ATOM 849 C ARG A 54 5.765 9.464 -2.328 1.00 0.59 C ATOM 850 O ARG A 54 5.032 8.527 -2.642 1.00 0.62 O ATOM 851 CB ARG A 54 4.852 11.077 -0.647 1.00 0.69 C ATOM 852 CG ARG A 54 4.086 12.336 -0.234 1.00 0.82 C ATOM 853 CD ARG A 54 3.977 12.393 1.291 1.00 1.18 C ATOM 854 NE ARG A 54 3.305 13.664 1.684 1.00 1.50 N ATOM 855 CZ ARG A 54 3.773 14.945 1.731 1.00 2.00 C ATOM 856 NH1 ARG A 54 5.093 15.276 1.629 1.00 2.49 N ATOM 857 NH2 ARG A 54 2.867 15.966 1.759 1.00 2.48 N ATOM 0 H ARG A 54 3.239 10.289 -2.521 1.00 0.64 H new ATOM 0 HA ARG A 54 5.921 11.560 -2.453 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.278 10.220 -0.294 1.00 0.69 H new ATOM 0 HB3 ARG A 54 5.794 11.078 -0.098 1.00 0.69 H new ATOM 0 HG2 ARG A 54 4.598 13.224 -0.606 1.00 0.82 H new ATOM 0 HG3 ARG A 54 3.091 12.332 -0.680 1.00 0.82 H new ATOM 0 HD2 ARG A 54 3.410 11.538 1.660 1.00 1.18 H new ATOM 0 HD3 ARG A 54 4.968 12.337 1.741 1.00 1.18 H new ATOM 0 HE ARG A 54 2.330 13.558 1.965 1.00 1.50 H new ATOM 0 HH11 ARG A 54 5.794 14.545 1.510 1.00 2.49 H new ATOM 0 HH12 ARG A 54 5.378 16.254 1.672 1.00 2.49 H new ATOM 0 HH21 ARG A 54 1.868 15.762 1.745 1.00 2.48 H new ATOM 0 HH22 ARG A 54 3.189 16.933 1.794 1.00 2.48 H new ATOM 871 N THR A 55 7.040 9.279 -1.945 1.00 0.63 N ATOM 872 CA THR A 55 7.704 8.024 -2.106 1.00 0.61 C ATOM 873 C THR A 55 7.664 7.257 -0.829 1.00 0.59 C ATOM 874 O THR A 55 7.317 7.744 0.246 1.00 0.64 O ATOM 875 CB THR A 55 9.101 8.159 -2.637 1.00 0.68 C ATOM 876 OG1 THR A 55 9.922 8.864 -1.718 1.00 0.75 O ATOM 877 CG2 THR A 55 9.157 8.907 -3.980 1.00 0.76 C ATOM 0 H THR A 55 7.616 10.006 -1.520 1.00 0.63 H new ATOM 0 HA THR A 55 7.161 7.464 -2.867 1.00 0.61 H new ATOM 0 HB THR A 55 9.462 7.141 -2.783 1.00 0.68 H new ATOM 0 HG1 THR A 55 9.451 9.665 -1.407 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.192 8.975 -4.316 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.569 8.367 -4.722 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.750 9.910 -3.855 1.00 0.76 H new ATOM 885 N LEU A 56 8.139 6.001 -0.900 1.00 0.58 N ATOM 886 CA LEU A 56 8.251 5.110 0.213 1.00 0.59 C ATOM 887 C LEU A 56 9.267 5.516 1.224 1.00 0.64 C ATOM 888 O LEU A 56 9.062 5.307 2.419 1.00 0.70 O ATOM 889 CB LEU A 56 8.505 3.630 -0.118 1.00 0.60 C ATOM 890 CG LEU A 56 7.262 2.910 -0.666 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.811 1.611 -1.280 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.197 2.553 0.386 1.00 1.03 C ATOM 0 H LEU A 56 8.460 5.587 -1.775 1.00 0.58 H new ATOM 0 HA LEU A 56 7.246 5.198 0.625 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.309 3.561 -0.850 1.00 0.60 H new ATOM 0 HB3 LEU A 56 8.847 3.117 0.781 1.00 0.60 H new ATOM 0 HG LEU A 56 6.747 3.571 -1.363 1.00 0.63 H new ATOM 0 HD11 LEU A 56 6.989 1.030 -1.698 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.522 1.854 -2.070 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.312 1.027 -0.508 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.361 2.049 -0.099 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.633 1.893 1.136 1.00 1.03 H new ATOM 0 HD23 LEU A 56 5.841 3.464 0.867 1.00 1.03 H new ATOM 904 N SER A 57 10.324 6.166 0.706 1.00 0.68 N ATOM 905 CA SER A 57 11.467 6.729 1.356 1.00 0.75 C ATOM 906 C SER A 57 11.140 7.823 2.315 1.00 0.76 C ATOM 907 O SER A 57 11.691 7.844 3.414 1.00 0.84 O ATOM 908 CB SER A 57 12.557 7.134 0.350 1.00 0.84 C ATOM 909 OG SER A 57 13.748 7.684 0.895 1.00 1.19 O ATOM 0 H SER A 57 10.380 6.314 -0.302 1.00 0.68 H new ATOM 0 HA SER A 57 11.877 5.929 1.973 1.00 0.75 H new ATOM 0 HB2 SER A 57 12.824 6.255 -0.236 1.00 0.84 H new ATOM 0 HB3 SER A 57 12.131 7.861 -0.341 1.00 0.84 H new ATOM 0 HG SER A 57 14.369 7.903 0.169 1.00 1.19 H new ATOM 915 N ASP A 58 10.251 8.731 1.878 1.00 0.75 N ATOM 916 CA ASP A 58 9.723 9.810 2.655 1.00 0.78 C ATOM 917 C ASP A 58 9.149 9.342 3.947 1.00 0.77 C ATOM 918 O ASP A 58 9.309 9.997 4.977 1.00 0.86 O ATOM 919 CB ASP A 58 8.639 10.458 1.777 1.00 0.83 C ATOM 920 CG ASP A 58 9.222 11.327 0.671 1.00 1.23 C ATOM 921 OD1 ASP A 58 9.892 12.342 1.000 1.00 1.90 O ATOM 922 OD2 ASP A 58 8.833 11.094 -0.504 1.00 1.86 O ATOM 0 H ASP A 58 9.879 8.711 0.928 1.00 0.75 H new ATOM 0 HA ASP A 58 10.509 10.516 2.924 1.00 0.78 H new ATOM 0 HB2 ASP A 58 8.022 9.677 1.333 1.00 0.83 H new ATOM 0 HB3 ASP A 58 7.984 11.064 2.403 1.00 0.83 H new ATOM 927 N TYR A 59 8.470 8.181 3.960 1.00 0.72 N ATOM 928 CA TYR A 59 7.877 7.559 5.103 1.00 0.73 C ATOM 929 C TYR A 59 8.812 6.609 5.769 1.00 0.76 C ATOM 930 O TYR A 59 8.458 5.989 6.770 1.00 0.89 O ATOM 931 CB TYR A 59 6.656 6.766 4.607 1.00 0.73 C ATOM 932 CG TYR A 59 5.623 7.730 4.135 1.00 0.67 C ATOM 933 CD1 TYR A 59 4.850 8.296 5.121 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.250 7.798 2.813 1.00 0.67 C ATOM 935 CE1 TYR A 59 3.729 9.013 4.778 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.163 8.570 2.476 1.00 0.70 C ATOM 937 CZ TYR A 59 3.359 9.098 3.457 1.00 0.74 C ATOM 938 OH TYR A 59 2.241 9.925 3.217 1.00 0.86 O ATOM 0 H TYR A 59 8.326 7.638 3.108 1.00 0.72 H new ATOM 0 HA TYR A 59 7.611 8.329 5.827 1.00 0.73 H new ATOM 0 HB2 TYR A 59 6.944 6.094 3.798 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.256 6.146 5.409 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.122 8.178 6.159 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.799 7.257 2.056 1.00 0.67 H new ATOM 0 HE1 TYR A 59 3.144 9.506 5.540 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.941 8.762 1.437 1.00 0.70 H new ATOM 0 HH TYR A 59 2.438 10.836 3.519 1.00 0.86 H new ATOM 948 N ASN A 60 10.036 6.431 5.243 1.00 0.74 N ATOM 949 CA ASN A 60 11.039 5.551 5.758 1.00 0.79 C ATOM 950 C ASN A 60 10.768 4.088 5.819 1.00 0.75 C ATOM 951 O ASN A 60 11.213 3.348 6.697 1.00 0.86 O ATOM 952 CB ASN A 60 11.687 5.897 7.110 1.00 0.95 C ATOM 953 CG ASN A 60 11.955 7.378 7.337 1.00 1.25 C ATOM 954 OD1 ASN A 60 11.123 7.949 8.039 1.00 1.84 O ATOM 955 ND2 ASN A 60 12.984 7.978 6.679 1.00 1.83 N ATOM 0 H ASN A 60 10.344 6.931 4.409 1.00 0.74 H new ATOM 0 HA ASN A 60 11.720 5.761 4.933 1.00 0.79 H new ATOM 0 HB2 ASN A 60 11.040 5.534 7.909 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.630 5.356 7.193 1.00 0.95 H new ATOM 0 HD21 ASN A 60 13.113 8.988 6.747 1.00 1.83 H new ATOM 0 HD22 ASN A 60 13.626 7.418 6.118 1.00 1.83 H new ATOM 962 N ILE A 61 9.957 3.622 4.853 1.00 0.67 N ATOM 963 CA ILE A 61 9.404 2.312 4.705 1.00 0.65 C ATOM 964 C ILE A 61 10.432 1.559 3.933 1.00 0.66 C ATOM 965 O ILE A 61 10.728 1.818 2.768 1.00 0.75 O ATOM 966 CB ILE A 61 8.102 2.247 3.965 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.025 3.075 4.685 1.00 0.70 C ATOM 968 CG2 ILE A 61 7.651 0.786 3.788 1.00 0.72 C ATOM 969 CD1 ILE A 61 5.812 3.351 3.798 1.00 0.82 C ATOM 0 H ILE A 61 9.658 4.233 4.093 1.00 0.67 H new ATOM 0 HA ILE A 61 9.177 1.912 5.693 1.00 0.65 H new ATOM 0 HB ILE A 61 8.248 2.677 2.974 1.00 0.63 H new ATOM 0 HG12 ILE A 61 6.703 2.546 5.582 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.456 4.022 5.011 1.00 0.70 H new ATOM 0 HG21 ILE A 61 6.704 0.760 3.249 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.405 0.238 3.223 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.524 0.323 4.767 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.081 3.939 4.354 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.127 3.905 2.914 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.362 2.406 3.493 1.00 0.82 H new ATOM 981 N GLN A 62 11.044 0.620 4.676 1.00 0.67 N ATOM 982 CA GLN A 62 12.146 -0.146 4.179 1.00 0.70 C ATOM 983 C GLN A 62 11.571 -1.421 3.666 1.00 0.62 C ATOM 984 O GLN A 62 10.364 -1.656 3.634 1.00 0.64 O ATOM 985 CB GLN A 62 13.205 -0.284 5.286 1.00 0.85 C ATOM 986 CG GLN A 62 14.691 -0.420 4.949 1.00 1.27 C ATOM 987 CD GLN A 62 15.559 -0.321 6.195 1.00 1.57 C ATOM 988 OE1 GLN A 62 15.270 0.256 7.242 1.00 2.08 O ATOM 989 NE2 GLN A 62 16.684 -1.084 6.183 1.00 2.16 N ATOM 0 H GLN A 62 10.772 0.389 5.632 1.00 0.67 H new ATOM 0 HA GLN A 62 12.680 0.323 3.353 1.00 0.70 H new ATOM 0 HB2 GLN A 62 13.104 0.587 5.933 1.00 0.85 H new ATOM 0 HB3 GLN A 62 12.932 -1.156 5.880 1.00 0.85 H new ATOM 0 HG2 GLN A 62 14.867 -1.377 4.457 1.00 1.27 H new ATOM 0 HG3 GLN A 62 14.977 0.359 4.242 1.00 1.27 H new ATOM 0 HE21 GLN A 62 16.956 -1.578 5.333 1.00 2.16 H new ATOM 0 HE22 GLN A 62 17.256 -1.163 7.024 1.00 2.16 H new ATOM 998 N LYS A 63 12.476 -2.364 3.350 1.00 0.64 N ATOM 999 CA LYS A 63 12.292 -3.729 2.966 1.00 0.62 C ATOM 1000 C LYS A 63 11.560 -4.623 3.907 1.00 0.59 C ATOM 1001 O LYS A 63 11.633 -4.486 5.127 1.00 0.66 O ATOM 1002 CB LYS A 63 13.608 -4.344 2.463 1.00 0.74 C ATOM 1003 CG LYS A 63 14.515 -4.687 3.646 1.00 0.89 C ATOM 1004 CD LYS A 63 15.939 -5.041 3.212 1.00 1.11 C ATOM 1005 CE LYS A 63 16.751 -5.797 4.267 1.00 1.47 C ATOM 1006 NZ LYS A 63 16.373 -7.214 4.073 1.00 2.12 N ATOM 0 H LYS A 63 13.469 -2.133 3.368 1.00 0.64 H new ATOM 0 HA LYS A 63 11.582 -3.664 2.142 1.00 0.62 H new ATOM 0 HB2 LYS A 63 13.400 -5.243 1.882 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.114 -3.645 1.798 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.548 -3.840 4.331 1.00 0.89 H new ATOM 0 HG3 LYS A 63 14.088 -5.526 4.196 1.00 0.89 H new ATOM 0 HD2 LYS A 63 15.890 -5.646 2.306 1.00 1.11 H new ATOM 0 HD3 LYS A 63 16.466 -4.123 2.954 1.00 1.11 H new ATOM 0 HE2 LYS A 63 17.822 -5.648 4.127 1.00 1.47 H new ATOM 0 HE3 LYS A 63 16.511 -5.455 5.274 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 16.934 -7.814 4.711 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 15.362 -7.336 4.284 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 16.556 -7.490 3.087 1.00 2.12 H new ATOM 1020 N GLU A 64 10.821 -5.615 3.381 1.00 0.57 N ATOM 1021 CA GLU A 64 10.094 -6.577 4.151 1.00 0.58 C ATOM 1022 C GLU A 64 9.115 -6.021 5.127 1.00 0.56 C ATOM 1023 O GLU A 64 9.180 -6.426 6.287 1.00 0.70 O ATOM 1024 CB GLU A 64 11.009 -7.648 4.770 1.00 0.72 C ATOM 1025 CG GLU A 64 11.985 -8.284 3.778 1.00 0.96 C ATOM 1026 CD GLU A 64 12.967 -9.244 4.432 1.00 1.18 C ATOM 1027 OE1 GLU A 64 12.678 -10.346 4.972 1.00 1.71 O ATOM 1028 OE2 GLU A 64 14.181 -8.908 4.429 1.00 1.69 O ATOM 0 H GLU A 64 10.726 -5.753 2.375 1.00 0.57 H new ATOM 0 HA GLU A 64 9.462 -7.073 3.415 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.577 -7.199 5.585 1.00 0.72 H new ATOM 0 HB3 GLU A 64 10.390 -8.431 5.207 1.00 0.72 H new ATOM 0 HG2 GLU A 64 11.420 -8.818 3.014 1.00 0.96 H new ATOM 0 HG3 GLU A 64 12.541 -7.496 3.270 1.00 0.96 H new ATOM 1035 N SER A 65 8.239 -5.087 4.715 1.00 0.51 N ATOM 1036 CA SER A 65 7.331 -4.404 5.583 1.00 0.51 C ATOM 1037 C SER A 65 5.946 -4.744 5.151 1.00 0.43 C ATOM 1038 O SER A 65 5.641 -4.890 3.968 1.00 0.50 O ATOM 1039 CB SER A 65 7.550 -2.884 5.496 1.00 0.65 C ATOM 1040 OG SER A 65 8.851 -2.513 5.926 1.00 1.04 O ATOM 0 H SER A 65 8.160 -4.797 3.740 1.00 0.51 H new ATOM 0 HA SER A 65 7.496 -4.710 6.616 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.399 -2.553 4.468 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.806 -2.374 6.108 1.00 0.65 H new ATOM 0 HG SER A 65 9.374 -2.205 5.157 1.00 1.04 H new ATOM 1046 N THR A 66 5.030 -4.791 6.136 1.00 0.45 N ATOM 1047 CA THR A 66 3.622 -5.032 6.080 1.00 0.45 C ATOM 1048 C THR A 66 2.854 -3.756 6.135 1.00 0.43 C ATOM 1049 O THR A 66 2.716 -3.101 7.166 1.00 0.58 O ATOM 1050 CB THR A 66 3.084 -6.000 7.092 1.00 0.61 C ATOM 1051 OG1 THR A 66 3.712 -7.251 6.851 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.562 -6.188 6.984 1.00 0.78 C ATOM 0 H THR A 66 5.324 -4.638 7.101 1.00 0.45 H new ATOM 0 HA THR A 66 3.479 -5.520 5.116 1.00 0.45 H new ATOM 0 HB THR A 66 3.290 -5.610 8.089 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.385 -7.911 7.497 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.229 -6.899 7.740 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.065 -5.231 7.142 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.312 -6.568 5.994 1.00 0.78 H new ATOM 1060 N LEU A 67 2.313 -3.353 4.972 1.00 0.38 N ATOM 1061 CA LEU A 67 1.505 -2.188 4.785 1.00 0.38 C ATOM 1062 C LEU A 67 0.072 -2.585 4.886 1.00 0.37 C ATOM 1063 O LEU A 67 -0.415 -3.500 4.223 1.00 0.50 O ATOM 1064 CB LEU A 67 1.773 -1.398 3.494 1.00 0.46 C ATOM 1065 CG LEU A 67 3.187 -1.152 2.939 1.00 0.65 C ATOM 1066 CD1 LEU A 67 2.994 -0.152 1.787 1.00 1.40 C ATOM 1067 CD2 LEU A 67 4.317 -0.768 3.909 1.00 1.31 C ATOM 0 H LEU A 67 2.449 -3.875 4.106 1.00 0.38 H new ATOM 0 HA LEU A 67 1.779 -1.489 5.575 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.213 -1.898 2.704 1.00 0.46 H new ATOM 0 HB3 LEU A 67 1.320 -0.416 3.633 1.00 0.46 H new ATOM 0 HG LEU A 67 3.590 -2.115 2.624 1.00 0.65 H new ATOM 0 HD11 LEU A 67 3.960 0.076 1.337 1.00 1.40 H new ATOM 0 HD12 LEU A 67 2.337 -0.587 1.034 1.00 1.40 H new ATOM 0 HD13 LEU A 67 2.548 0.765 2.172 1.00 1.40 H new ATOM 0 HD21 LEU A 67 5.244 -0.632 3.352 1.00 1.31 H new ATOM 0 HD22 LEU A 67 4.060 0.161 4.418 1.00 1.31 H new ATOM 0 HD23 LEU A 67 4.449 -1.560 4.646 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.790 -1.884 5.644 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.148 -2.325 5.727 1.00 0.37 C ATOM 1081 C HIS A 68 -2.875 -1.660 4.610 1.00 0.35 C ATOM 1082 O HIS A 68 -2.972 -0.439 4.492 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.786 -1.943 7.073 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.935 -2.682 8.062 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.832 -2.163 8.709 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -1.922 -4.009 8.358 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -0.289 -3.164 9.452 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -0.891 -4.316 9.223 1.00 1.51 N ATOM 0 H HIS A 68 -0.562 -1.046 6.179 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.198 -3.411 5.654 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.761 -0.866 7.242 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.830 -2.250 7.128 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -2.626 -4.729 7.967 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.531 -3.033 10.142 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -0.648 -5.231 9.602 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.546 -2.448 3.750 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.440 -1.992 2.731 1.00 0.38 C ATOM 1098 C LEU A 69 -5.804 -2.061 3.326 1.00 0.41 C ATOM 1099 O LEU A 69 -6.242 -3.153 3.688 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.356 -2.772 1.408 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.464 -2.499 0.376 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.532 -1.052 -0.140 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.323 -3.476 -0.803 1.00 1.14 C ATOM 0 H LEU A 69 -3.458 -3.464 3.768 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.166 -0.978 2.438 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.395 -2.551 0.943 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.361 -3.837 1.640 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.404 -2.656 0.905 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -6.344 -0.961 -0.862 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.712 -0.376 0.696 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.589 -0.792 -0.620 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.109 -3.281 -1.533 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.349 -3.341 -1.273 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.411 -4.500 -0.440 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.512 -0.918 3.365 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.900 -0.755 3.668 1.00 0.56 C ATOM 1117 C VAL A 70 -8.600 -0.243 2.456 1.00 0.55 C ATOM 1118 O VAL A 70 -8.029 0.518 1.677 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.143 0.154 4.836 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.581 0.288 5.365 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.227 -0.342 5.967 1.00 0.97 C ATOM 0 H VAL A 70 -6.067 -0.022 3.164 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.295 -1.729 3.955 1.00 0.56 H new ATOM 0 HB VAL A 70 -7.931 1.161 4.476 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -9.596 0.978 6.209 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -10.226 0.669 4.573 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -9.942 -0.688 5.689 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.363 0.286 6.847 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -7.480 -1.373 6.215 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -6.188 -0.292 5.642 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.898 -0.513 2.225 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.729 -0.013 1.175 1.00 0.84 C ATOM 1133 C LEU A 71 -11.560 1.125 1.659 1.00 0.85 C ATOM 1134 O LEU A 71 -12.193 1.096 2.713 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.761 -1.001 0.606 1.00 1.26 C ATOM 1136 CG LEU A 71 -11.155 -2.343 0.158 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -12.337 -3.063 -0.512 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -9.953 -2.215 -0.791 1.00 2.78 C ATOM 0 H LEU A 71 -10.414 -1.145 2.837 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.004 0.243 0.403 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -12.523 -1.191 1.362 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -12.263 -0.538 -0.243 1.00 1.26 H new ATOM 0 HG LEU A 71 -10.733 -2.884 1.005 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -12.012 -4.039 -0.871 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -13.142 -3.192 0.212 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -12.696 -2.469 -1.352 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -9.590 -3.208 -1.055 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -10.258 -1.688 -1.695 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -9.157 -1.658 -0.297 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.431 2.223 0.893 1.00 0.92 N ATOM 1151 CA ARG A 72 -12.116 3.464 1.086 1.00 1.10 C ATOM 1152 C ARG A 72 -13.173 3.654 0.053 1.00 1.35 C ATOM 1153 O ARG A 72 -12.984 4.061 -1.093 1.00 1.56 O ATOM 1154 CB ARG A 72 -11.137 4.647 1.162 1.00 1.34 C ATOM 1155 CG ARG A 72 -11.832 5.815 1.865 1.00 1.65 C ATOM 1156 CD ARG A 72 -10.884 7.014 1.903 1.00 1.99 C ATOM 1157 NE ARG A 72 -11.781 8.193 2.056 1.00 2.54 N ATOM 1158 CZ ARG A 72 -12.223 8.550 3.297 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -11.702 8.108 4.479 1.00 3.75 N ATOM 1160 NH2 ARG A 72 -13.328 9.349 3.372 1.00 2.89 N ATOM 0 H ARG A 72 -10.807 2.245 0.086 1.00 0.92 H new ATOM 0 HA ARG A 72 -12.620 3.427 2.052 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -10.238 4.359 1.707 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -10.822 4.942 0.161 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -12.750 6.078 1.339 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -12.116 5.529 2.878 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -10.182 6.939 2.733 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -10.292 7.081 0.990 1.00 1.99 H new ATOM 0 HE ARG A 72 -12.064 8.731 1.237 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -10.917 7.456 4.479 1.00 3.75 H new ATOM 0 HH12 ARG A 72 -12.098 8.429 5.363 1.00 3.75 H new ATOM 0 HH21 ARG A 72 -13.793 9.658 2.518 1.00 2.89 H new ATOM 0 HH22 ARG A 72 -13.688 9.637 4.282 1.00 2.89 H new ATOM 1174 N LEU A 73 -14.363 3.079 0.298 1.00 1.54 N ATOM 1175 CA LEU A 73 -15.492 3.271 -0.560 1.00 1.93 C ATOM 1176 C LEU A 73 -16.239 4.492 -0.145 1.00 2.13 C ATOM 1177 O LEU A 73 -16.486 5.381 -0.957 1.00 2.57 O ATOM 1178 CB LEU A 73 -16.498 2.111 -0.651 1.00 2.23 C ATOM 1179 CG LEU A 73 -15.944 0.790 -1.213 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -17.081 -0.243 -1.278 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -15.260 0.834 -2.591 1.00 3.14 C ATOM 0 H LEU A 73 -14.545 2.475 1.099 1.00 1.54 H new ATOM 0 HA LEU A 73 -15.048 3.355 -1.552 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -16.897 1.922 0.345 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -17.334 2.428 -1.275 1.00 2.23 H new ATOM 0 HG LEU A 73 -15.147 0.528 -0.517 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -16.697 -1.182 -1.675 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -17.480 -0.408 -0.277 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -17.873 0.129 -1.928 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -14.919 -0.166 -2.860 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -15.970 1.189 -3.338 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -14.406 1.510 -2.552 1.00 3.14 H new ATOM 1193 N ARG A 74 -16.631 4.600 1.137 1.00 2.32 N ATOM 1194 CA ARG A 74 -17.174 5.758 1.777 1.00 2.55 C ATOM 1195 C ARG A 74 -16.098 6.258 2.678 1.00 2.58 C ATOM 1196 O ARG A 74 -15.677 7.405 2.543 1.00 3.08 O ATOM 1197 CB ARG A 74 -18.488 5.627 2.566 1.00 3.29 C ATOM 1198 CG ARG A 74 -19.006 6.887 3.259 1.00 4.01 C ATOM 1199 CD ARG A 74 -20.305 6.706 4.046 1.00 4.67 C ATOM 1200 NE ARG A 74 -20.555 7.894 4.910 1.00 5.36 N ATOM 1201 CZ ARG A 74 -20.603 7.841 6.273 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -21.050 6.765 6.986 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -20.346 8.972 6.994 1.00 6.80 N ATOM 0 H ARG A 74 -16.562 3.810 1.778 1.00 2.32 H new ATOM 0 HA ARG A 74 -17.472 6.430 0.972 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -19.260 5.274 1.883 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -18.354 4.854 3.323 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -18.236 7.252 3.938 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -19.160 7.660 2.506 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -21.139 6.566 3.358 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -20.244 5.807 4.660 1.00 4.67 H new ATOM 0 HE ARG A 74 -20.698 8.797 4.458 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -21.376 5.930 6.499 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -21.057 6.796 8.005 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -20.121 9.843 6.513 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -20.379 8.946 8.013 1.00 6.80 H new ATOM 1217 N GLY A 75 -15.575 5.478 3.642 1.00 2.73 N ATOM 1218 CA GLY A 75 -14.812 5.961 4.750 1.00 3.22 C ATOM 1219 C GLY A 75 -15.079 5.082 5.923 1.00 3.16 C ATOM 1220 O GLY A 75 -15.883 4.161 5.801 1.00 3.57 O ATOM 0 H GLY A 75 -15.690 4.465 3.648 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -13.749 5.959 4.508 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -15.085 6.991 4.978 1.00 3.22 H new ATOM 1224 N GLY A 76 -14.432 5.420 7.053 1.00 3.14 N ATOM 1225 CA GLY A 76 -14.545 4.780 8.327 1.00 3.37 C ATOM 1226 C GLY A 76 -14.204 5.773 9.428 1.00 3.48 C ATOM 1227 O GLY A 76 -13.032 6.215 9.560 1.00 3.87 O ATOM 1228 OXT GLY A 76 -15.107 5.983 10.280 1.00 3.70 O ATOM 0 H GLY A 76 -13.779 6.203 7.076 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -15.557 4.400 8.466 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -13.874 3.923 8.376 1.00 3.37 H new TER 1232 GLY A 76