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 107:sc= 1.29 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 1.05 USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0.801 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 162:sc= -0.121 (180deg=-0.788) USER MOD Single : A 1 MET N :NH3+ -164:sc= 1.24 (180deg=1.1) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -131:sc= 1.33 (180deg=0.877) 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 USER MOD Single : A 22 THR OG1 : rot -170:sc= -0.176 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -152:sc= 1.02 (180deg=-0.999) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.408 K(o=-0.41,f=-1.2) USER MOD Single : A 33 LYS NZ :NH3+ -175:sc= 1.28 (180deg=1.16) USER MOD Single : A 40 GLN : amide:sc= -1.06 X(o=-1.1,f=-1) USER MOD Single : A 41 GLN : amide:sc= -0.72 X(o=-0.72,f=-0.74) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.0326 USER MOD Single : A 60 ASN : amide:sc= -0.31 X(o=-0.31,f=-0.03) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 98:sc= 0.0866 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.778 K(o=-0.78,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.097 4.327 -3.524 1.00 9.67 N ATOM 2 CA MET A 1 -11.761 4.439 -2.087 1.00 10.38 C ATOM 3 C MET A 1 -10.386 4.929 -1.787 1.00 9.62 C ATOM 4 O MET A 1 -9.403 4.316 -2.200 1.00 9.62 O ATOM 5 CB MET A 1 -11.831 3.035 -1.464 1.00 13.77 C ATOM 6 CG MET A 1 -11.830 3.070 0.066 1.00 16.29 C ATOM 7 SD MET A 1 -12.005 1.420 0.808 1.00 17.17 S ATOM 8 CE MET A 1 -10.455 0.686 0.210 1.00 16.11 C ATOM 0 H1 MET A 1 -13.128 4.246 -3.634 1.00 9.67 H new ATOM 0 H2 MET A 1 -11.761 5.173 -4.026 1.00 9.67 H new ATOM 0 H3 MET A 1 -11.639 3.483 -3.923 1.00 9.67 H new ATOM 0 HA MET A 1 -12.473 5.162 -1.688 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.733 2.532 -1.812 1.00 13.77 H new ATOM 0 HB3 MET A 1 -10.983 2.445 -1.811 1.00 13.77 H new ATOM 0 HG2 MET A 1 -10.902 3.523 0.414 1.00 16.29 H new ATOM 0 HG3 MET A 1 -12.645 3.707 0.411 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.217 -0.197 0.804 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.568 0.400 -0.836 1.00 16.11 H new ATOM 0 HE3 MET A 1 -9.648 1.413 0.303 1.00 16.11 H new ATOM 20 N GLN A 2 -10.180 6.108 -1.174 1.00 9.27 N ATOM 21 CA GLN A 2 -8.857 6.572 -0.891 1.00 9.07 C ATOM 22 C GLN A 2 -8.160 6.032 0.310 1.00 8.72 C ATOM 23 O GLN A 2 -8.658 6.245 1.414 1.00 8.22 O ATOM 24 CB GLN A 2 -8.980 8.074 -0.585 1.00 14.46 C ATOM 25 CG GLN A 2 -9.360 8.963 -1.771 1.00 17.01 C ATOM 26 CD GLN A 2 -9.681 10.323 -1.167 1.00 20.10 C ATOM 27 OE1 GLN A 2 -9.237 10.779 -0.115 1.00 21.89 O ATOM 28 NE2 GLN A 2 -10.426 11.106 -1.992 1.00 19.49 N ATOM 0 H GLN A 2 -10.925 6.737 -0.875 1.00 9.27 H new ATOM 0 HA GLN A 2 -8.278 6.260 -1.760 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -9.726 8.207 0.199 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -8.029 8.423 -0.183 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -8.542 9.034 -2.487 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -10.218 8.558 -2.307 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -10.793 10.724 -2.864 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -10.618 12.075 -1.739 1.00 19.49 H new ATOM 37 N ILE A 3 -7.009 5.347 0.182 1.00 5.87 N ATOM 38 CA ILE A 3 -6.117 4.961 1.231 1.00 5.07 C ATOM 39 C ILE A 3 -4.937 5.867 1.316 1.00 4.01 C ATOM 40 O ILE A 3 -4.643 6.649 0.413 1.00 4.61 O ATOM 41 CB ILE A 3 -5.533 3.590 1.056 1.00 6.55 C ATOM 42 CG1 ILE A 3 -4.824 3.505 -0.306 1.00 4.72 C ATOM 43 CG2 ILE A 3 -6.657 2.551 1.212 1.00 5.58 C ATOM 44 CD1 ILE A 3 -4.231 2.133 -0.621 1.00 10.83 C ATOM 0 H ILE A 3 -6.677 5.039 -0.732 1.00 5.87 H new ATOM 0 HA ILE A 3 -6.743 5.001 2.122 1.00 5.07 H new ATOM 0 HB ILE A 3 -4.782 3.381 1.818 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -5.534 3.769 -1.089 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -4.027 4.248 -0.335 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -6.246 1.549 1.087 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -7.100 2.640 2.204 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -7.422 2.726 0.456 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -3.750 2.160 -1.599 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -3.494 1.872 0.139 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -5.025 1.386 -0.628 1.00 10.83 H new ATOM 56 N PHE A 4 -4.160 5.821 2.413 1.00 4.55 N ATOM 57 CA PHE A 4 -3.053 6.696 2.643 1.00 4.68 C ATOM 58 C PHE A 4 -1.776 5.960 2.866 1.00 5.30 C ATOM 59 O PHE A 4 -1.551 5.343 3.906 1.00 5.58 O ATOM 60 CB PHE A 4 -3.238 7.385 4.006 1.00 4.83 C ATOM 61 CG PHE A 4 -4.316 8.413 4.003 1.00 7.97 C ATOM 62 CD1 PHE A 4 -4.866 9.027 2.902 1.00 8.34 C ATOM 63 CD2 PHE A 4 -4.585 9.026 5.203 1.00 6.69 C ATOM 64 CE1 PHE A 4 -5.815 10.021 2.949 1.00 10.61 C ATOM 65 CE2 PHE A 4 -5.498 10.050 5.305 1.00 9.10 C ATOM 66 CZ PHE A 4 -6.169 10.494 4.191 1.00 8.90 C ATOM 0 H PHE A 4 -4.308 5.150 3.167 1.00 4.55 H new ATOM 0 HA PHE A 4 -3.015 7.351 1.772 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -3.466 6.631 4.759 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -2.299 7.854 4.299 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -4.527 8.705 1.928 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -4.066 8.695 6.090 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -6.264 10.414 2.048 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -5.688 10.507 6.265 1.00 9.10 H new ATOM 0 HZ PHE A 4 -6.971 11.211 4.290 1.00 8.90 H new ATOM 76 N VAL A 5 -0.788 6.046 1.957 1.00 4.44 N ATOM 77 CA VAL A 5 0.523 5.532 2.204 1.00 3.87 C ATOM 78 C VAL A 5 1.517 6.463 2.808 1.00 4.93 C ATOM 79 O VAL A 5 1.968 7.352 2.087 1.00 6.84 O ATOM 80 CB VAL A 5 0.972 4.859 0.941 1.00 2.99 C ATOM 81 CG1 VAL A 5 2.395 4.279 1.002 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.046 3.703 0.524 1.00 9.13 C ATOM 0 H VAL A 5 -0.900 6.477 1.040 1.00 4.44 H new ATOM 0 HA VAL A 5 0.457 4.814 3.021 1.00 3.87 H new ATOM 0 HB VAL A 5 0.943 5.670 0.213 1.00 2.99 H new ATOM 0 HG11 VAL A 5 2.638 3.811 0.048 1.00 5.28 H new ATOM 0 HG12 VAL A 5 3.106 5.080 1.205 1.00 5.28 H new ATOM 0 HG13 VAL A 5 2.451 3.534 1.796 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.418 3.252 -0.396 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.024 2.952 1.313 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -0.961 4.085 0.359 1.00 9.13 H new ATOM 92 N LYS A 6 1.877 6.359 4.100 1.00 6.04 N ATOM 93 CA LYS A 6 2.761 7.328 4.667 1.00 6.12 C ATOM 94 C LYS A 6 4.213 7.016 4.544 1.00 6.57 C ATOM 95 O LYS A 6 4.684 5.882 4.606 1.00 5.76 O ATOM 96 CB LYS A 6 2.419 7.709 6.118 1.00 7.45 C ATOM 97 CG LYS A 6 1.036 8.361 6.185 1.00 11.12 C ATOM 98 CD LYS A 6 0.621 8.993 7.515 1.00 14.54 C ATOM 99 CE LYS A 6 -0.749 9.675 7.548 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.933 10.484 8.774 1.00 20.55 N ATOM 0 H LYS A 6 1.566 5.625 4.737 1.00 6.04 H new ATOM 0 HA LYS A 6 2.579 8.198 4.036 1.00 6.12 H new ATOM 0 HB2 LYS A 6 2.440 6.820 6.749 1.00 7.45 H new ATOM 0 HB3 LYS A 6 3.171 8.395 6.508 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.989 9.132 5.416 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.294 7.606 5.925 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.635 8.217 8.281 1.00 14.54 H new ATOM 0 HD3 LYS A 6 1.375 9.729 7.793 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.858 10.314 6.672 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.532 8.919 7.491 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.873 10.929 8.758 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.855 9.870 9.610 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.201 11.222 8.816 1.00 20.55 H new ATOM 114 N THR A 7 5.119 7.951 4.206 1.00 7.41 N ATOM 115 CA THR A 7 6.506 7.667 4.003 1.00 7.48 C ATOM 116 C THR A 7 7.252 7.743 5.291 1.00 8.75 C ATOM 117 O THR A 7 6.761 8.093 6.363 1.00 8.58 O ATOM 118 CB THR A 7 7.111 8.665 3.061 1.00 9.61 C ATOM 119 OG1 THR A 7 7.113 10.006 3.527 1.00 11.78 O ATOM 120 CG2 THR A 7 6.478 8.708 1.660 1.00 9.17 C ATOM 0 H THR A 7 4.880 8.933 4.070 1.00 7.41 H new ATOM 0 HA THR A 7 6.578 6.662 3.588 1.00 7.48 H new ATOM 0 HB THR A 7 8.129 8.281 3.004 1.00 9.61 H new ATOM 0 HG1 THR A 7 7.526 10.586 2.853 1.00 11.78 H new ATOM 0 HG21 THR A 7 6.984 9.460 1.055 1.00 9.17 H new ATOM 0 HG22 THR A 7 6.579 7.732 1.185 1.00 9.17 H new ATOM 0 HG23 THR A 7 5.422 8.963 1.746 1.00 9.17 H new ATOM 128 N LEU A 8 8.569 7.472 5.295 1.00 9.84 N ATOM 129 CA LEU A 8 9.445 7.638 6.413 1.00 14.15 C ATOM 130 C LEU A 8 9.510 9.026 6.952 1.00 17.37 C ATOM 131 O LEU A 8 9.294 9.296 8.132 1.00 17.01 O ATOM 132 CB LEU A 8 10.900 7.274 6.074 1.00 16.63 C ATOM 133 CG LEU A 8 11.888 7.189 7.250 1.00 18.88 C ATOM 134 CD1 LEU A 8 11.864 5.736 7.754 1.00 18.59 C ATOM 135 CD2 LEU A 8 13.345 7.368 6.792 1.00 19.31 C ATOM 0 H LEU A 8 9.050 7.116 4.469 1.00 9.84 H new ATOM 0 HA LEU A 8 9.008 6.969 7.154 1.00 14.15 H new ATOM 0 HB2 LEU A 8 10.899 6.312 5.562 1.00 16.63 H new ATOM 0 HB3 LEU A 8 11.278 8.011 5.366 1.00 16.63 H new ATOM 0 HG LEU A 8 11.602 7.951 7.975 1.00 18.88 H new ATOM 0 HD11 LEU A 8 12.553 5.630 8.592 1.00 18.59 H new ATOM 0 HD12 LEU A 8 10.856 5.480 8.079 1.00 18.59 H new ATOM 0 HD13 LEU A 8 12.166 5.066 6.949 1.00 18.59 H new ATOM 0 HD21 LEU A 8 14.008 7.301 7.654 1.00 19.31 H new ATOM 0 HD22 LEU A 8 13.600 6.586 6.076 1.00 19.31 H new ATOM 0 HD23 LEU A 8 13.461 8.344 6.320 1.00 19.31 H new ATOM 147 N THR A 9 9.723 10.071 6.133 1.00 18.33 N ATOM 148 CA THR A 9 9.848 11.416 6.602 1.00 19.24 C ATOM 149 C THR A 9 8.537 12.040 6.936 1.00 19.48 C ATOM 150 O THR A 9 8.433 12.829 7.874 1.00 23.14 O ATOM 151 CB THR A 9 10.512 12.358 5.643 1.00 18.97 C ATOM 152 OG1 THR A 9 10.011 12.255 4.318 1.00 20.24 O ATOM 153 CG2 THR A 9 12.007 12.012 5.534 1.00 19.70 C ATOM 0 H THR A 9 9.810 9.979 5.121 1.00 18.33 H new ATOM 0 HA THR A 9 10.472 11.289 7.487 1.00 19.24 H new ATOM 0 HB THR A 9 10.322 13.357 6.036 1.00 18.97 H new ATOM 0 HG1 THR A 9 10.480 12.893 3.740 1.00 20.24 H new ATOM 0 HG21 THR A 9 12.489 12.697 4.837 1.00 19.70 H new ATOM 0 HG22 THR A 9 12.474 12.104 6.515 1.00 19.70 H new ATOM 0 HG23 THR A 9 12.118 10.989 5.173 1.00 19.70 H new ATOM 161 N GLY A 10 7.474 11.783 6.152 1.00 19.43 N ATOM 162 CA GLY A 10 6.154 12.170 6.542 1.00 18.74 C ATOM 163 C GLY A 10 5.296 12.711 5.451 1.00 17.62 C ATOM 164 O GLY A 10 4.650 13.749 5.587 1.00 19.74 O ATOM 0 H GLY A 10 7.529 11.309 5.251 1.00 19.43 H new ATOM 0 HA2 GLY A 10 5.655 11.305 6.978 1.00 18.74 H new ATOM 0 HA3 GLY A 10 6.232 12.923 7.327 1.00 18.74 H new ATOM 168 N LYS A 11 5.190 11.957 4.342 1.00 13.56 N ATOM 169 CA LYS A 11 4.377 12.388 3.248 1.00 11.91 C ATOM 170 C LYS A 11 3.203 11.474 3.161 1.00 10.18 C ATOM 171 O LYS A 11 3.309 10.249 3.157 1.00 9.10 O ATOM 172 CB LYS A 11 5.155 12.358 1.922 1.00 13.43 C ATOM 173 CG LYS A 11 4.377 12.930 0.736 1.00 16.69 C ATOM 174 CD LYS A 11 5.346 13.195 -0.418 1.00 17.92 C ATOM 175 CE LYS A 11 4.571 13.352 -1.728 1.00 20.81 C ATOM 176 NZ LYS A 11 5.433 13.123 -2.909 1.00 21.93 N ATOM 0 H LYS A 11 5.660 11.062 4.203 1.00 13.56 H new ATOM 0 HA LYS A 11 4.061 13.417 3.419 1.00 11.91 H new ATOM 0 HB2 LYS A 11 6.081 12.920 2.042 1.00 13.43 H new ATOM 0 HB3 LYS A 11 5.434 11.328 1.699 1.00 13.43 H new ATOM 0 HG2 LYS A 11 3.602 12.231 0.423 1.00 16.69 H new ATOM 0 HG3 LYS A 11 3.876 13.854 1.026 1.00 16.69 H new ATOM 0 HD2 LYS A 11 5.924 14.097 -0.218 1.00 17.92 H new ATOM 0 HD3 LYS A 11 6.057 12.373 -0.503 1.00 17.92 H new ATOM 0 HE2 LYS A 11 3.739 12.649 -1.744 1.00 20.81 H new ATOM 0 HE3 LYS A 11 4.143 14.353 -1.779 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 5.305 13.900 -3.588 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 6.428 13.085 -2.610 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 5.172 12.223 -3.360 1.00 21.93 H new ATOM 190 N THR A 12 1.971 12.013 3.152 1.00 9.63 N ATOM 191 CA THR A 12 0.868 11.155 2.849 1.00 9.85 C ATOM 192 C THR A 12 0.640 11.045 1.381 1.00 11.66 C ATOM 193 O THR A 12 0.193 12.024 0.786 1.00 12.33 O ATOM 194 CB THR A 12 -0.397 11.755 3.388 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.313 12.091 4.765 1.00 10.91 O ATOM 196 CG2 THR A 12 -1.398 10.588 3.365 1.00 9.63 C ATOM 0 H THR A 12 1.744 12.989 3.343 1.00 9.63 H new ATOM 0 HA THR A 12 1.104 10.184 3.284 1.00 9.85 H new ATOM 0 HB THR A 12 -0.640 12.648 2.812 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.164 12.478 5.060 1.00 10.91 H new ATOM 0 HG21 THR A 12 -2.362 10.928 3.744 1.00 9.63 H new ATOM 0 HG22 THR A 12 -1.516 10.230 2.342 1.00 9.63 H new ATOM 0 HG23 THR A 12 -1.027 9.778 3.993 1.00 9.63 H new ATOM 204 N ILE A 13 0.804 9.838 0.809 1.00 10.42 N ATOM 205 CA ILE A 13 0.377 9.568 -0.529 1.00 11.84 C ATOM 206 C ILE A 13 -1.000 9.002 -0.597 1.00 10.55 C ATOM 207 O ILE A 13 -1.288 7.974 0.014 1.00 11.92 O ATOM 208 CB ILE A 13 1.305 8.602 -1.204 1.00 14.86 C ATOM 209 CG1 ILE A 13 2.815 8.862 -1.081 1.00 14.87 C ATOM 210 CG2 ILE A 13 0.854 8.476 -2.669 1.00 17.08 C ATOM 211 CD1 ILE A 13 3.653 7.597 -1.266 1.00 16.46 C ATOM 0 H ILE A 13 1.237 9.043 1.279 1.00 10.42 H new ATOM 0 HA ILE A 13 0.385 10.532 -1.037 1.00 11.84 H new ATOM 0 HB ILE A 13 1.214 7.661 -0.661 1.00 14.86 H new ATOM 0 HG12 ILE A 13 3.113 9.601 -1.824 1.00 14.87 H new ATOM 0 HG13 ILE A 13 3.026 9.292 -0.102 1.00 14.87 H new ATOM 0 HG21 ILE A 13 1.508 7.779 -3.193 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.171 8.107 -2.704 1.00 17.08 H new ATOM 0 HG23 ILE A 13 0.905 9.453 -3.151 1.00 17.08 H new ATOM 0 HD11 ILE A 13 4.710 7.843 -1.168 1.00 16.46 H new ATOM 0 HD12 ILE A 13 3.379 6.865 -0.506 1.00 16.46 H new ATOM 0 HD13 ILE A 13 3.468 7.179 -2.256 1.00 16.46 H new ATOM 223 N THR A 14 -1.973 9.682 -1.229 1.00 9.39 N ATOM 224 CA THR A 14 -3.293 9.148 -1.352 1.00 9.63 C ATOM 225 C THR A 14 -3.390 8.311 -2.581 1.00 11.20 C ATOM 226 O THR A 14 -3.206 8.842 -3.675 1.00 11.63 O ATOM 227 CB THR A 14 -4.311 10.244 -1.465 1.00 10.38 C ATOM 228 OG1 THR A 14 -4.248 11.136 -0.362 1.00 16.30 O ATOM 229 CG2 THR A 14 -5.707 9.603 -1.405 1.00 11.66 C ATOM 0 H THR A 14 -1.846 10.600 -1.654 1.00 9.39 H new ATOM 0 HA THR A 14 -3.490 8.553 -0.460 1.00 9.63 H new ATOM 0 HB THR A 14 -4.118 10.784 -2.392 1.00 10.38 H new ATOM 0 HG1 THR A 14 -4.924 11.838 -0.470 1.00 16.30 H new ATOM 0 HG21 THR A 14 -6.468 10.380 -1.485 1.00 11.66 H new ATOM 0 HG22 THR A 14 -5.820 8.898 -2.229 1.00 11.66 H new ATOM 0 HG23 THR A 14 -5.825 9.076 -0.458 1.00 11.66 H new ATOM 237 N LEU A 15 -3.763 7.028 -2.421 1.00 8.29 N ATOM 238 CA LEU A 15 -4.046 6.157 -3.519 1.00 9.03 C ATOM 239 C LEU A 15 -5.475 5.737 -3.529 1.00 8.59 C ATOM 240 O LEU A 15 -6.154 5.484 -2.535 1.00 7.79 O ATOM 241 CB LEU A 15 -3.131 4.941 -3.294 1.00 11.08 C ATOM 242 CG LEU A 15 -1.622 5.236 -3.355 1.00 15.79 C ATOM 243 CD1 LEU A 15 -0.961 3.855 -3.217 1.00 15.27 C ATOM 244 CD2 LEU A 15 -1.179 5.812 -4.710 1.00 15.88 C ATOM 0 H LEU A 15 -3.870 6.586 -1.508 1.00 8.29 H new ATOM 0 HA LEU A 15 -3.870 6.646 -4.477 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -3.361 4.508 -2.320 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -3.368 4.185 -4.043 1.00 11.08 H new ATOM 0 HG LEU A 15 -1.355 5.964 -2.589 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.123 3.966 -3.250 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -1.251 3.406 -2.267 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -1.285 3.213 -4.036 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -0.105 5.999 -4.692 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -1.410 5.099 -5.501 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -1.707 6.747 -4.898 1.00 15.88 H new ATOM 256 N GLU A 16 -6.092 5.869 -4.717 1.00 11.04 N ATOM 257 CA GLU A 16 -7.461 5.612 -5.043 1.00 11.50 C ATOM 258 C GLU A 16 -7.511 4.167 -5.402 1.00 10.13 C ATOM 259 O GLU A 16 -7.145 3.784 -6.513 1.00 9.83 O ATOM 260 CB GLU A 16 -8.056 6.405 -6.219 1.00 17.22 C ATOM 261 CG GLU A 16 -8.099 7.907 -5.930 1.00 23.33 C ATOM 262 CD GLU A 16 -8.641 8.719 -7.097 1.00 26.99 C ATOM 263 OE1 GLU A 16 -7.795 9.014 -7.984 1.00 28.86 O ATOM 264 OE2 GLU A 16 -9.865 8.993 -7.217 1.00 28.90 O ATOM 0 H GLU A 16 -5.574 6.190 -5.535 1.00 11.04 H new ATOM 0 HA GLU A 16 -8.055 5.916 -4.182 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -7.463 6.225 -7.116 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -9.064 6.046 -6.426 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -8.719 8.085 -5.051 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -7.095 8.254 -5.688 1.00 23.33 H new ATOM 271 N VAL A 17 -8.011 3.302 -4.502 1.00 8.99 N ATOM 272 CA VAL A 17 -8.067 1.893 -4.743 1.00 8.85 C ATOM 273 C VAL A 17 -9.511 1.532 -4.684 1.00 8.04 C ATOM 274 O VAL A 17 -10.288 2.350 -4.194 1.00 8.99 O ATOM 275 CB VAL A 17 -7.304 1.042 -3.772 1.00 9.78 C ATOM 276 CG1 VAL A 17 -5.812 1.365 -3.959 1.00 12.05 C ATOM 277 CG2 VAL A 17 -7.579 1.371 -2.296 1.00 10.54 C ATOM 0 H VAL A 17 -8.382 3.584 -3.594 1.00 8.99 H new ATOM 0 HA VAL A 17 -7.593 1.696 -5.705 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.598 0.011 -3.971 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.220 0.764 -3.268 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -5.516 1.137 -4.983 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -5.641 2.423 -3.758 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -6.989 0.711 -1.660 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -7.305 2.407 -2.097 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -8.638 1.228 -2.083 1.00 10.54 H new ATOM 287 N GLU A 18 -9.923 0.325 -5.110 1.00 7.29 N ATOM 288 CA GLU A 18 -11.258 -0.187 -5.053 1.00 7.08 C ATOM 289 C GLU A 18 -11.186 -1.466 -4.293 1.00 6.45 C ATOM 290 O GLU A 18 -10.166 -2.154 -4.296 1.00 5.28 O ATOM 291 CB GLU A 18 -11.883 -0.429 -6.437 1.00 10.28 C ATOM 292 CG GLU A 18 -12.067 0.825 -7.294 1.00 12.65 C ATOM 293 CD GLU A 18 -13.180 1.650 -6.663 1.00 14.15 C ATOM 294 OE1 GLU A 18 -14.295 1.091 -6.484 1.00 14.33 O ATOM 295 OE2 GLU A 18 -12.904 2.799 -6.225 1.00 18.17 O ATOM 0 H GLU A 18 -9.273 -0.343 -5.525 1.00 7.29 H new ATOM 0 HA GLU A 18 -11.901 0.550 -4.572 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -11.257 -1.135 -6.983 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.855 -0.904 -6.302 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -11.141 1.399 -7.337 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -12.323 0.555 -8.319 1.00 12.65 H new ATOM 302 N PRO A 19 -12.149 -1.885 -3.526 1.00 7.24 N ATOM 303 CA PRO A 19 -11.841 -2.830 -2.492 1.00 7.07 C ATOM 304 C PRO A 19 -11.426 -4.196 -2.918 1.00 6.65 C ATOM 305 O PRO A 19 -10.718 -4.808 -2.120 1.00 6.37 O ATOM 306 CB PRO A 19 -13.094 -2.918 -1.625 1.00 7.61 C ATOM 307 CG PRO A 19 -13.686 -1.515 -1.838 1.00 8.16 C ATOM 308 CD PRO A 19 -13.456 -1.274 -3.338 1.00 7.49 C ATOM 0 HA PRO A 19 -10.954 -2.460 -1.978 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -13.770 -3.707 -1.954 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -12.860 -3.114 -0.579 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -14.744 -1.479 -1.580 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -13.183 -0.766 -1.226 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -14.223 -1.745 -3.953 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.454 -0.213 -3.589 1.00 7.49 H new ATOM 316 N SER A 20 -11.726 -4.733 -4.114 1.00 6.80 N ATOM 317 CA SER A 20 -11.130 -5.973 -4.505 1.00 6.28 C ATOM 318 C SER A 20 -9.897 -5.810 -5.326 1.00 8.45 C ATOM 319 O SER A 20 -9.538 -6.647 -6.152 1.00 7.26 O ATOM 320 CB SER A 20 -12.100 -6.905 -5.250 1.00 8.57 C ATOM 321 OG SER A 20 -13.281 -7.080 -4.481 1.00 11.13 O ATOM 0 H SER A 20 -12.364 -4.322 -4.795 1.00 6.80 H new ATOM 0 HA SER A 20 -10.856 -6.434 -3.556 1.00 6.28 H new ATOM 0 HB2 SER A 20 -12.348 -6.484 -6.224 1.00 8.57 H new ATOM 0 HB3 SER A 20 -11.626 -7.870 -5.431 1.00 8.57 H new ATOM 0 HG SER A 20 -13.898 -7.673 -4.959 1.00 11.13 H new ATOM 327 N ASP A 21 -9.106 -4.756 -5.060 1.00 7.50 N ATOM 328 CA ASP A 21 -7.748 -4.673 -5.502 1.00 7.70 C ATOM 329 C ASP A 21 -6.788 -5.348 -4.583 1.00 7.08 C ATOM 330 O ASP A 21 -6.768 -5.289 -3.355 1.00 8.11 O ATOM 331 CB ASP A 21 -7.289 -3.213 -5.646 1.00 11.00 C ATOM 332 CG ASP A 21 -8.103 -2.521 -6.731 1.00 15.32 C ATOM 333 OD1 ASP A 21 -8.677 -3.263 -7.572 1.00 14.36 O ATOM 334 OD2 ASP A 21 -8.035 -1.264 -6.788 1.00 18.03 O ATOM 0 H ASP A 21 -9.416 -3.944 -4.527 1.00 7.50 H new ATOM 0 HA ASP A 21 -7.740 -5.182 -6.466 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -7.410 -2.689 -4.698 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -6.229 -3.179 -5.896 1.00 11.00 H new ATOM 339 N THR A 22 -5.836 -6.034 -5.241 1.00 5.37 N ATOM 340 CA THR A 22 -4.784 -6.678 -4.517 1.00 6.01 C ATOM 341 C THR A 22 -3.706 -5.733 -4.111 1.00 8.01 C ATOM 342 O THR A 22 -3.519 -4.641 -4.647 1.00 8.11 O ATOM 343 CB THR A 22 -4.268 -7.827 -5.331 1.00 8.92 C ATOM 344 OG1 THR A 22 -3.578 -7.469 -6.519 1.00 10.22 O ATOM 345 CG2 THR A 22 -5.414 -8.777 -5.718 1.00 9.65 C ATOM 0 H THR A 22 -5.793 -6.142 -6.254 1.00 5.37 H new ATOM 0 HA THR A 22 -5.185 -7.062 -3.579 1.00 6.01 H new ATOM 0 HB THR A 22 -3.543 -8.309 -4.675 1.00 8.92 H new ATOM 0 HG1 THR A 22 -3.419 -8.271 -7.059 1.00 10.22 H new ATOM 0 HG21 THR A 22 -5.018 -9.603 -6.308 1.00 9.65 H new ATOM 0 HG22 THR A 22 -5.883 -9.168 -4.815 1.00 9.65 H new ATOM 0 HG23 THR A 22 -6.154 -8.234 -6.305 1.00 9.65 H new ATOM 353 N ILE A 23 -2.869 -6.154 -3.146 1.00 8.32 N ATOM 354 CA ILE A 23 -1.777 -5.406 -2.606 1.00 9.92 C ATOM 355 C ILE A 23 -0.671 -5.228 -3.590 1.00 10.01 C ATOM 356 O ILE A 23 0.015 -4.207 -3.587 1.00 8.71 O ATOM 357 CB ILE A 23 -1.404 -5.970 -1.267 1.00 10.78 C ATOM 358 CG1 ILE A 23 -2.588 -5.887 -0.290 1.00 11.38 C ATOM 359 CG2 ILE A 23 -0.167 -5.311 -0.634 1.00 10.90 C ATOM 360 CD1 ILE A 23 -3.225 -4.511 -0.102 1.00 12.30 C ATOM 0 H ILE A 23 -2.962 -7.075 -2.717 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.076 -4.376 -2.414 1.00 9.92 H new ATOM 0 HB ILE A 23 -1.144 -7.012 -1.454 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -3.360 -6.576 -0.632 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -2.252 -6.243 0.684 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.038 -5.774 0.331 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.693 -5.445 -1.290 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.354 -4.246 -0.494 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -4.047 -4.585 0.610 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -2.478 -3.813 0.277 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -3.604 -4.152 -1.059 1.00 12.30 H new ATOM 372 N GLU A 24 -0.550 -6.153 -4.559 1.00 9.54 N ATOM 373 CA GLU A 24 0.318 -5.959 -5.679 1.00 11.81 C ATOM 374 C GLU A 24 0.033 -4.785 -6.551 1.00 11.14 C ATOM 375 O GLU A 24 0.987 -4.264 -7.127 1.00 10.62 O ATOM 376 CB GLU A 24 0.702 -7.191 -6.517 1.00 19.24 C ATOM 377 CG GLU A 24 -0.403 -7.798 -7.384 1.00 27.76 C ATOM 378 CD GLU A 24 0.038 -9.009 -8.193 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.889 -8.784 -9.095 1.00 34.80 O ATOM 380 OE2 GLU A 24 -0.498 -10.146 -8.099 1.00 36.51 O ATOM 0 H GLU A 24 -1.056 -7.039 -4.567 1.00 9.54 H new ATOM 0 HA GLU A 24 1.216 -5.716 -5.111 1.00 11.81 H new ATOM 0 HB2 GLU A 24 1.533 -6.916 -7.166 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.068 -7.963 -5.840 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.236 -8.086 -6.743 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -0.775 -7.034 -8.067 1.00 27.76 H new ATOM 387 N ASN A 25 -1.231 -4.335 -6.645 1.00 9.43 N ATOM 388 CA ASN A 25 -1.746 -3.175 -7.303 1.00 10.96 C ATOM 389 C ASN A 25 -1.392 -1.933 -6.559 1.00 9.68 C ATOM 390 O ASN A 25 -1.055 -0.946 -7.211 1.00 9.33 O ATOM 391 CB ASN A 25 -3.211 -3.324 -7.746 1.00 16.78 C ATOM 392 CG ASN A 25 -3.586 -2.317 -8.824 1.00 22.31 C ATOM 393 OD1 ASN A 25 -4.228 -1.285 -8.635 1.00 25.66 O ATOM 394 ND2 ASN A 25 -3.215 -2.666 -10.085 1.00 24.70 N ATOM 0 H ASN A 25 -1.986 -4.856 -6.200 1.00 9.43 H new ATOM 0 HA ASN A 25 -1.239 -3.068 -8.262 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -3.375 -4.334 -8.121 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -3.865 -3.193 -6.884 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -3.469 -2.072 -10.874 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -2.683 -3.522 -10.242 1.00 24.70 H new ATOM 401 N VAL A 26 -1.381 -1.870 -5.216 1.00 6.52 N ATOM 402 CA VAL A 26 -0.949 -0.805 -4.364 1.00 5.53 C ATOM 403 C VAL A 26 0.429 -0.354 -4.706 1.00 4.42 C ATOM 404 O VAL A 26 0.615 0.843 -4.921 1.00 3.40 O ATOM 405 CB VAL A 26 -1.231 -1.236 -2.955 1.00 3.86 C ATOM 406 CG1 VAL A 26 -0.886 -0.041 -2.050 1.00 7.25 C ATOM 407 CG2 VAL A 26 -2.730 -1.500 -2.737 1.00 8.12 C ATOM 0 H VAL A 26 -1.715 -2.661 -4.665 1.00 6.52 H new ATOM 0 HA VAL A 26 -1.503 0.123 -4.509 1.00 5.53 H new ATOM 0 HB VAL A 26 -0.661 -2.140 -2.743 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -1.075 -0.306 -1.010 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.166 0.217 -2.173 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -1.504 0.814 -2.325 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -2.899 -1.810 -1.706 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -3.293 -0.589 -2.938 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -3.063 -2.288 -3.412 1.00 8.12 H new ATOM 417 N LYS A 27 1.405 -1.278 -4.746 1.00 2.64 N ATOM 418 CA LYS A 27 2.799 -1.124 -5.029 1.00 4.14 C ATOM 419 C LYS A 27 3.049 -0.787 -6.459 1.00 5.58 C ATOM 420 O LYS A 27 4.156 -0.327 -6.735 1.00 4.11 O ATOM 421 CB LYS A 27 3.490 -2.470 -4.753 1.00 3.97 C ATOM 422 CG LYS A 27 3.251 -2.963 -3.325 1.00 7.45 C ATOM 423 CD LYS A 27 4.125 -4.178 -3.006 1.00 9.02 C ATOM 424 CE LYS A 27 3.551 -5.459 -3.615 1.00 12.90 C ATOM 425 NZ LYS A 27 4.390 -6.631 -3.279 1.00 15.47 N ATOM 0 H LYS A 27 1.185 -2.255 -4.555 1.00 2.64 H new ATOM 0 HA LYS A 27 3.181 -0.315 -4.406 1.00 4.14 H new ATOM 0 HB2 LYS A 27 3.123 -3.216 -5.459 1.00 3.97 H new ATOM 0 HB3 LYS A 27 4.561 -2.368 -4.925 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.467 -2.161 -2.619 1.00 7.45 H new ATOM 0 HG3 LYS A 27 2.200 -3.224 -3.199 1.00 7.45 H new ATOM 0 HD2 LYS A 27 5.133 -4.013 -3.388 1.00 9.02 H new ATOM 0 HD3 LYS A 27 4.208 -4.294 -1.925 1.00 9.02 H new ATOM 0 HE2 LYS A 27 2.537 -5.617 -3.248 1.00 12.90 H new ATOM 0 HE3 LYS A 27 3.486 -5.353 -4.698 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 4.299 -7.349 -4.026 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 5.384 -6.336 -3.202 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 4.077 -7.033 -2.372 1.00 15.47 H new ATOM 439 N ALA A 28 2.072 -0.869 -7.380 1.00 6.61 N ATOM 440 CA ALA A 28 2.175 -0.457 -8.745 1.00 7.74 C ATOM 441 C ALA A 28 2.261 1.031 -8.762 1.00 9.17 C ATOM 442 O ALA A 28 3.107 1.631 -9.423 1.00 11.45 O ATOM 443 CB ALA A 28 0.942 -0.824 -9.588 1.00 7.68 C ATOM 0 H ALA A 28 1.152 -1.247 -7.156 1.00 6.61 H new ATOM 0 HA ALA A 28 3.045 -0.960 -9.167 1.00 7.74 H new ATOM 0 HB1 ALA A 28 1.087 -0.482 -10.613 1.00 7.68 H new ATOM 0 HB2 ALA A 28 0.806 -1.905 -9.582 1.00 7.68 H new ATOM 0 HB3 ALA A 28 0.058 -0.345 -9.167 1.00 7.68 H new ATOM 449 N LYS A 29 1.398 1.679 -7.960 1.00 8.96 N ATOM 450 CA LYS A 29 1.089 3.075 -7.933 1.00 7.90 C ATOM 451 C LYS A 29 2.240 3.738 -7.258 1.00 6.92 C ATOM 452 O LYS A 29 2.712 4.744 -7.784 1.00 6.87 O ATOM 453 CB LYS A 29 -0.143 3.358 -7.057 1.00 10.28 C ATOM 454 CG LYS A 29 -1.358 2.657 -7.667 1.00 14.94 C ATOM 455 CD LYS A 29 -2.529 2.787 -6.690 1.00 19.69 C ATOM 456 CE LYS A 29 -3.695 1.929 -7.184 1.00 22.63 C ATOM 457 NZ LYS A 29 -4.398 2.341 -8.420 1.00 24.98 N ATOM 0 H LYS A 29 0.862 1.169 -7.258 1.00 8.96 H new ATOM 0 HA LYS A 29 0.899 3.426 -8.947 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.027 3.001 -6.041 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.321 4.431 -6.992 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -1.613 3.106 -8.627 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -1.135 1.607 -7.855 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -2.224 2.468 -5.694 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -2.837 3.829 -6.610 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -3.321 0.917 -7.337 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -4.433 1.879 -6.383 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -5.161 1.665 -8.627 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -4.803 3.290 -8.289 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -3.725 2.358 -9.213 1.00 24.98 H new ATOM 471 N ILE A 30 2.839 3.125 -6.221 1.00 4.57 N ATOM 472 CA ILE A 30 4.051 3.531 -5.579 1.00 5.58 C ATOM 473 C ILE A 30 5.286 3.660 -6.403 1.00 7.26 C ATOM 474 O ILE A 30 6.074 4.598 -6.292 1.00 9.46 O ATOM 475 CB ILE A 30 4.340 2.833 -4.283 1.00 5.36 C ATOM 476 CG1 ILE A 30 3.074 2.824 -3.410 1.00 2.94 C ATOM 477 CG2 ILE A 30 5.478 3.467 -3.464 1.00 2.78 C ATOM 478 CD1 ILE A 30 2.740 4.176 -2.782 1.00 2.00 C ATOM 0 H ILE A 30 2.446 2.283 -5.801 1.00 4.57 H new ATOM 0 HA ILE A 30 3.780 4.565 -5.364 1.00 5.58 H new ATOM 0 HB ILE A 30 4.659 1.827 -4.555 1.00 5.36 H new ATOM 0 HG12 ILE A 30 2.229 2.499 -4.017 1.00 2.94 H new ATOM 0 HG13 ILE A 30 3.198 2.087 -2.616 1.00 2.94 H new ATOM 0 HG21 ILE A 30 5.622 2.902 -2.543 1.00 2.78 H new ATOM 0 HG22 ILE A 30 6.399 3.451 -4.047 1.00 2.78 H new ATOM 0 HG23 ILE A 30 5.221 4.498 -3.221 1.00 2.78 H new ATOM 0 HD11 ILE A 30 1.834 4.085 -2.182 1.00 2.00 H new ATOM 0 HD12 ILE A 30 3.566 4.496 -2.146 1.00 2.00 H new ATOM 0 HD13 ILE A 30 2.581 4.913 -3.569 1.00 2.00 H new ATOM 490 N GLN A 31 5.463 2.786 -7.409 1.00 7.06 N ATOM 491 CA GLN A 31 6.410 2.841 -8.479 1.00 8.67 C ATOM 492 C GLN A 31 6.136 3.885 -9.506 1.00 10.90 C ATOM 493 O GLN A 31 7.058 4.510 -10.028 1.00 9.63 O ATOM 494 CB GLN A 31 6.453 1.462 -9.158 1.00 9.12 C ATOM 495 CG GLN A 31 7.398 1.207 -10.334 1.00 10.76 C ATOM 496 CD GLN A 31 7.540 -0.264 -10.700 1.00 13.78 C ATOM 497 OE1 GLN A 31 8.508 -0.975 -10.433 1.00 14.48 O ATOM 498 NE2 GLN A 31 6.532 -0.705 -11.499 1.00 14.76 N ATOM 0 H GLN A 31 4.879 1.953 -7.477 1.00 7.06 H new ATOM 0 HA GLN A 31 7.366 3.115 -8.032 1.00 8.67 H new ATOM 0 HB2 GLN A 31 6.694 0.730 -8.387 1.00 9.12 H new ATOM 0 HB3 GLN A 31 5.443 1.241 -9.503 1.00 9.12 H new ATOM 0 HG2 GLN A 31 7.036 1.755 -11.204 1.00 10.76 H new ATOM 0 HG3 GLN A 31 8.382 1.608 -10.091 1.00 10.76 H new ATOM 0 HE21 GLN A 31 5.741 -0.095 -11.705 1.00 14.76 H new ATOM 0 HE22 GLN A 31 6.567 -1.645 -11.892 1.00 14.76 H new ATOM 507 N ASP A 32 4.875 4.115 -9.916 1.00 10.93 N ATOM 508 CA ASP A 32 4.460 5.216 -10.729 1.00 14.01 C ATOM 509 C ASP A 32 4.746 6.520 -10.069 1.00 14.04 C ATOM 510 O ASP A 32 5.467 7.433 -10.468 1.00 13.39 O ATOM 511 CB ASP A 32 2.949 5.088 -10.988 1.00 18.01 C ATOM 512 CG ASP A 32 2.374 6.126 -11.941 1.00 24.33 C ATOM 513 OD1 ASP A 32 3.219 6.706 -12.673 1.00 25.17 O ATOM 514 OD2 ASP A 32 1.140 6.361 -12.031 1.00 26.29 O ATOM 0 H ASP A 32 4.103 3.498 -9.666 1.00 10.93 H new ATOM 0 HA ASP A 32 5.016 5.191 -11.666 1.00 14.01 H new ATOM 0 HB2 ASP A 32 2.746 4.095 -11.390 1.00 18.01 H new ATOM 0 HB3 ASP A 32 2.424 5.160 -10.035 1.00 18.01 H new ATOM 519 N LYS A 33 4.093 6.889 -8.953 1.00 14.22 N ATOM 520 CA LYS A 33 3.904 8.171 -8.347 1.00 14.00 C ATOM 521 C LYS A 33 5.147 8.688 -7.708 1.00 12.37 C ATOM 522 O LYS A 33 5.566 9.816 -7.962 1.00 12.17 O ATOM 523 CB LYS A 33 2.819 8.146 -7.257 1.00 18.62 C ATOM 524 CG LYS A 33 1.412 7.768 -7.724 1.00 24.00 C ATOM 525 CD LYS A 33 0.852 8.406 -8.998 1.00 27.61 C ATOM 526 CE LYS A 33 -0.551 7.904 -9.345 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.796 7.868 -10.804 1.00 30.06 N ATOM 0 H LYS A 33 3.628 6.173 -8.395 1.00 14.22 H new ATOM 0 HA LYS A 33 3.604 8.822 -9.168 1.00 14.00 H new ATOM 0 HB2 LYS A 33 3.125 7.443 -6.483 1.00 18.62 H new ATOM 0 HB3 LYS A 33 2.775 9.131 -6.793 1.00 18.62 H new ATOM 0 HG2 LYS A 33 1.391 6.687 -7.862 1.00 24.00 H new ATOM 0 HG3 LYS A 33 0.723 7.999 -6.911 1.00 24.00 H new ATOM 0 HD2 LYS A 33 0.825 9.489 -8.875 1.00 27.61 H new ATOM 0 HD3 LYS A 33 1.524 8.196 -9.830 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.688 6.905 -8.932 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.291 8.549 -8.871 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -1.785 7.603 -10.983 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.610 8.807 -11.211 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.165 7.169 -11.245 1.00 30.06 H new ATOM 541 N GLU A 34 5.757 7.835 -6.866 1.00 10.11 N ATOM 542 CA GLU A 34 7.011 8.105 -6.235 1.00 10.07 C ATOM 543 C GLU A 34 8.141 7.479 -6.977 1.00 9.32 C ATOM 544 O GLU A 34 9.014 8.113 -7.567 1.00 11.61 O ATOM 545 CB GLU A 34 7.004 7.606 -4.780 1.00 14.77 C ATOM 546 CG GLU A 34 6.123 8.351 -3.776 1.00 18.75 C ATOM 547 CD GLU A 34 6.518 9.808 -3.585 1.00 22.28 C ATOM 548 OE1 GLU A 34 7.602 10.086 -3.007 1.00 25.19 O ATOM 549 OE2 GLU A 34 5.595 10.619 -3.868 1.00 21.95 O ATOM 0 H GLU A 34 5.364 6.927 -6.616 1.00 10.11 H new ATOM 0 HA GLU A 34 7.154 9.186 -6.242 1.00 10.07 H new ATOM 0 HB2 GLU A 34 6.695 6.561 -4.786 1.00 14.77 H new ATOM 0 HB3 GLU A 34 8.029 7.634 -4.411 1.00 14.77 H new ATOM 0 HG2 GLU A 34 5.086 8.305 -4.110 1.00 18.75 H new ATOM 0 HG3 GLU A 34 6.171 7.841 -2.814 1.00 18.75 H new ATOM 556 N GLY A 35 8.214 6.139 -6.883 1.00 7.22 N ATOM 557 CA GLY A 35 9.344 5.521 -7.506 1.00 6.29 C ATOM 558 C GLY A 35 10.101 4.454 -6.794 1.00 6.93 C ATOM 559 O GLY A 35 11.270 4.185 -7.067 1.00 7.41 O ATOM 0 H GLY A 35 7.549 5.523 -6.415 1.00 7.22 H new ATOM 0 HA2 GLY A 35 9.002 5.099 -8.451 1.00 6.29 H new ATOM 0 HA3 GLY A 35 10.053 6.313 -7.749 1.00 6.29 H new ATOM 563 N ILE A 36 9.391 3.768 -5.880 1.00 5.86 N ATOM 564 CA ILE A 36 9.982 2.733 -5.090 1.00 6.07 C ATOM 565 C ILE A 36 9.743 1.438 -5.787 1.00 6.36 C ATOM 566 O ILE A 36 8.584 1.241 -6.148 1.00 6.18 O ATOM 567 CB ILE A 36 9.434 2.702 -3.694 1.00 7.47 C ATOM 568 CG1 ILE A 36 9.603 4.084 -3.040 1.00 8.52 C ATOM 569 CG2 ILE A 36 10.167 1.670 -2.821 1.00 7.36 C ATOM 570 CD1 ILE A 36 11.038 4.600 -2.942 1.00 9.49 C ATOM 0 H ILE A 36 8.403 3.932 -5.688 1.00 5.86 H new ATOM 0 HA ILE A 36 11.051 2.922 -4.988 1.00 6.07 H new ATOM 0 HB ILE A 36 8.381 2.428 -3.763 1.00 7.47 H new ATOM 0 HG12 ILE A 36 9.014 4.807 -3.604 1.00 8.52 H new ATOM 0 HG13 ILE A 36 9.181 4.044 -2.036 1.00 8.52 H new ATOM 0 HG21 ILE A 36 9.743 1.676 -1.817 1.00 7.36 H new ATOM 0 HG22 ILE A 36 10.053 0.678 -3.257 1.00 7.36 H new ATOM 0 HG23 ILE A 36 11.226 1.924 -2.769 1.00 7.36 H new ATOM 0 HD11 ILE A 36 11.040 5.580 -2.466 1.00 9.49 H new ATOM 0 HD12 ILE A 36 11.634 3.907 -2.349 1.00 9.49 H new ATOM 0 HD13 ILE A 36 11.464 4.681 -3.942 1.00 9.49 H new ATOM 582 N PRO A 37 10.619 0.501 -6.003 1.00 8.65 N ATOM 583 CA PRO A 37 10.245 -0.705 -6.682 1.00 9.18 C ATOM 584 C PRO A 37 9.419 -1.643 -5.872 1.00 9.85 C ATOM 585 O PRO A 37 9.501 -1.541 -4.649 1.00 8.51 O ATOM 586 CB PRO A 37 11.564 -1.318 -7.148 1.00 11.42 C ATOM 587 CG PRO A 37 12.543 -0.141 -7.291 1.00 9.27 C ATOM 588 CD PRO A 37 12.012 0.848 -6.241 1.00 8.33 C ATOM 0 HA PRO A 37 9.578 -0.483 -7.515 1.00 9.18 H new ATOM 0 HB2 PRO A 37 11.932 -2.048 -6.427 1.00 11.42 H new ATOM 0 HB3 PRO A 37 11.439 -1.841 -8.096 1.00 11.42 H new ATOM 0 HG2 PRO A 37 13.571 -0.439 -7.087 1.00 9.27 H new ATOM 0 HG3 PRO A 37 12.527 0.283 -8.295 1.00 9.27 H new ATOM 0 HD2 PRO A 37 12.590 0.781 -5.319 1.00 8.33 H new ATOM 0 HD3 PRO A 37 12.099 1.874 -6.598 1.00 8.33 H new ATOM 596 N PRO A 38 8.674 -2.586 -6.366 1.00 8.71 N ATOM 597 CA PRO A 38 7.622 -3.231 -5.634 1.00 9.08 C ATOM 598 C PRO A 38 8.177 -4.294 -4.749 1.00 9.28 C ATOM 599 O PRO A 38 7.463 -4.700 -3.834 1.00 6.50 O ATOM 600 CB PRO A 38 6.664 -3.684 -6.734 1.00 10.31 C ATOM 601 CG PRO A 38 7.513 -4.065 -7.957 1.00 10.81 C ATOM 602 CD PRO A 38 8.575 -2.970 -7.766 1.00 12.00 C ATOM 0 HA PRO A 38 7.086 -2.604 -4.921 1.00 9.08 H new ATOM 0 HB2 PRO A 38 6.070 -4.535 -6.399 1.00 10.31 H new ATOM 0 HB3 PRO A 38 5.965 -2.887 -6.986 1.00 10.31 H new ATOM 0 HG2 PRO A 38 7.918 -5.076 -7.905 1.00 10.81 H new ATOM 0 HG3 PRO A 38 6.974 -3.986 -8.901 1.00 10.81 H new ATOM 0 HD2 PRO A 38 9.542 -3.329 -8.119 1.00 12.00 H new ATOM 0 HD3 PRO A 38 8.319 -2.099 -8.370 1.00 12.00 H new ATOM 610 N ASP A 39 9.409 -4.823 -4.856 1.00 11.20 N ATOM 611 CA ASP A 39 9.898 -5.845 -3.983 1.00 14.96 C ATOM 612 C ASP A 39 10.421 -5.346 -2.681 1.00 13.99 C ATOM 613 O ASP A 39 10.206 -5.914 -1.611 1.00 13.75 O ATOM 614 CB ASP A 39 10.921 -6.751 -4.689 1.00 24.16 C ATOM 615 CG ASP A 39 10.185 -7.518 -5.778 1.00 31.06 C ATOM 616 OD1 ASP A 39 9.125 -8.074 -5.384 1.00 34.22 O ATOM 617 OD2 ASP A 39 10.579 -7.500 -6.974 1.00 35.55 O ATOM 0 H ASP A 39 10.081 -4.534 -5.566 1.00 11.20 H new ATOM 0 HA ASP A 39 9.023 -6.443 -3.730 1.00 14.96 H new ATOM 0 HB2 ASP A 39 11.727 -6.156 -5.118 1.00 24.16 H new ATOM 0 HB3 ASP A 39 11.377 -7.440 -3.978 1.00 24.16 H new ATOM 622 N GLN A 40 11.089 -4.180 -2.756 1.00 11.60 N ATOM 623 CA GLN A 40 11.716 -3.518 -1.655 1.00 10.76 C ATOM 624 C GLN A 40 10.833 -2.922 -0.613 1.00 8.01 C ATOM 625 O GLN A 40 11.232 -2.820 0.546 1.00 8.96 O ATOM 626 CB GLN A 40 12.812 -2.522 -2.073 1.00 11.14 C ATOM 627 CG GLN A 40 12.379 -1.304 -2.891 1.00 14.85 C ATOM 628 CD GLN A 40 13.609 -0.559 -3.391 1.00 16.11 C ATOM 629 OE1 GLN A 40 13.826 0.609 -3.070 1.00 20.52 O ATOM 630 NE2 GLN A 40 14.477 -1.258 -4.170 1.00 18.16 N ATOM 0 H GLN A 40 11.197 -3.672 -3.634 1.00 11.60 H new ATOM 0 HA GLN A 40 12.180 -4.369 -1.156 1.00 10.76 H new ATOM 0 HB2 GLN A 40 13.304 -2.163 -1.169 1.00 11.14 H new ATOM 0 HB3 GLN A 40 13.560 -3.066 -2.649 1.00 11.14 H new ATOM 0 HG2 GLN A 40 11.765 -1.620 -3.735 1.00 14.85 H new ATOM 0 HG3 GLN A 40 11.765 -0.643 -2.280 1.00 14.85 H new ATOM 0 HE21 GLN A 40 14.272 -2.225 -4.421 1.00 18.16 H new ATOM 0 HE22 GLN A 40 15.333 -0.815 -4.503 1.00 18.16 H new ATOM 639 N GLN A 41 9.612 -2.542 -1.030 1.00 6.52 N ATOM 640 CA GLN A 41 8.761 -1.851 -0.111 1.00 3.87 C ATOM 641 C GLN A 41 8.003 -2.881 0.652 1.00 4.79 C ATOM 642 O GLN A 41 7.671 -3.921 0.085 1.00 6.34 O ATOM 643 CB GLN A 41 7.800 -0.935 -0.887 1.00 4.20 C ATOM 644 CG GLN A 41 7.202 -1.587 -2.135 1.00 3.20 C ATOM 645 CD GLN A 41 6.264 -0.640 -2.870 1.00 4.89 C ATOM 646 OE1 GLN A 41 5.174 -0.356 -2.377 1.00 5.21 O ATOM 647 NE2 GLN A 41 6.568 -0.307 -4.153 1.00 7.13 N ATOM 0 H GLN A 41 9.226 -2.703 -1.960 1.00 6.52 H new ATOM 0 HA GLN A 41 9.340 -1.229 0.571 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.990 -0.628 -0.225 1.00 4.20 H new ATOM 0 HB3 GLN A 41 8.332 -0.030 -1.180 1.00 4.20 H new ATOM 0 HG2 GLN A 41 8.005 -1.896 -2.804 1.00 3.20 H new ATOM 0 HG3 GLN A 41 6.659 -2.488 -1.850 1.00 3.20 H new ATOM 0 HE21 GLN A 41 7.479 -0.553 -4.542 1.00 7.13 H new ATOM 0 HE22 GLN A 41 5.885 0.188 -4.727 1.00 7.13 H new ATOM 656 N ARG A 42 7.855 -2.637 1.967 1.00 5.73 N ATOM 657 CA ARG A 42 6.925 -3.331 2.802 1.00 6.97 C ATOM 658 C ARG A 42 5.836 -2.348 3.067 1.00 7.15 C ATOM 659 O ARG A 42 6.054 -1.150 3.238 1.00 7.33 O ATOM 660 CB ARG A 42 7.549 -3.662 4.168 1.00 13.23 C ATOM 661 CG ARG A 42 6.576 -4.376 5.109 1.00 21.27 C ATOM 662 CD ARG A 42 7.177 -4.754 6.464 1.00 26.14 C ATOM 663 NE ARG A 42 6.071 -5.457 7.174 1.00 32.26 N ATOM 664 CZ ARG A 42 5.962 -5.613 8.525 1.00 34.32 C ATOM 665 NH1 ARG A 42 7.002 -5.339 9.366 1.00 35.30 N ATOM 666 NH2 ARG A 42 4.773 -6.004 9.070 1.00 36.39 N ATOM 0 H ARG A 42 8.401 -1.934 2.465 1.00 5.73 H new ATOM 0 HA ARG A 42 6.601 -4.255 2.323 1.00 6.97 H new ATOM 0 HB2 ARG A 42 8.428 -4.289 4.018 1.00 13.23 H new ATOM 0 HB3 ARG A 42 7.891 -2.740 4.638 1.00 13.23 H new ATOM 0 HG2 ARG A 42 5.711 -3.734 5.274 1.00 21.27 H new ATOM 0 HG3 ARG A 42 6.213 -5.280 4.620 1.00 21.27 H new ATOM 0 HD2 ARG A 42 8.048 -5.399 6.347 1.00 26.14 H new ATOM 0 HD3 ARG A 42 7.505 -3.872 7.014 1.00 26.14 H new ATOM 0 HE ARG A 42 5.330 -5.857 6.599 1.00 32.26 H new ATOM 0 HH11 ARG A 42 7.890 -5.008 8.988 1.00 35.30 H new ATOM 0 HH12 ARG A 42 6.891 -5.465 10.372 1.00 35.30 H new ATOM 0 HH21 ARG A 42 3.969 -6.179 8.467 1.00 36.39 H new ATOM 0 HH22 ARG A 42 4.689 -6.121 10.080 1.00 36.39 H new ATOM 680 N LEU A 43 4.559 -2.766 3.127 1.00 4.65 N ATOM 681 CA LEU A 43 3.450 -1.968 3.548 1.00 3.51 C ATOM 682 C LEU A 43 2.763 -2.519 4.750 1.00 5.56 C ATOM 683 O LEU A 43 2.190 -3.608 4.736 1.00 4.19 O ATOM 684 CB LEU A 43 2.393 -1.891 2.433 1.00 3.74 C ATOM 685 CG LEU A 43 2.875 -1.179 1.158 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.921 -1.336 -0.038 1.00 6.41 C ATOM 687 CD2 LEU A 43 3.168 0.261 1.613 1.00 9.55 C ATOM 0 H LEU A 43 4.286 -3.714 2.867 1.00 4.65 H new ATOM 0 HA LEU A 43 3.866 -0.989 3.785 1.00 3.51 H new ATOM 0 HB2 LEU A 43 2.079 -2.902 2.175 1.00 3.74 H new ATOM 0 HB3 LEU A 43 1.514 -1.372 2.816 1.00 3.74 H new ATOM 0 HG LEU A 43 3.775 -1.628 0.738 1.00 6.32 H new ATOM 0 HD11 LEU A 43 2.328 -0.807 -0.900 1.00 6.41 H new ATOM 0 HD12 LEU A 43 1.811 -2.393 -0.280 1.00 6.41 H new ATOM 0 HD13 LEU A 43 0.947 -0.919 0.217 1.00 6.41 H new ATOM 0 HD21 LEU A 43 3.520 0.847 0.764 1.00 9.55 H new ATOM 0 HD22 LEU A 43 2.258 0.709 2.011 1.00 9.55 H new ATOM 0 HD23 LEU A 43 3.935 0.249 2.388 1.00 9.55 H new ATOM 699 N ILE A 44 2.919 -1.847 5.904 1.00 4.58 N ATOM 700 CA ILE A 44 2.344 -2.330 7.121 1.00 5.55 C ATOM 701 C ILE A 44 1.010 -1.678 7.245 1.00 5.46 C ATOM 702 O ILE A 44 0.856 -0.461 7.150 1.00 6.04 O ATOM 703 CB ILE A 44 3.257 -1.863 8.216 1.00 6.80 C ATOM 704 CG1 ILE A 44 4.729 -2.213 7.943 1.00 10.31 C ATOM 705 CG2 ILE A 44 2.722 -2.476 9.521 1.00 7.39 C ATOM 706 CD1 ILE A 44 5.700 -1.709 9.011 1.00 13.90 C ATOM 0 H ILE A 44 3.440 -0.975 5.995 1.00 4.58 H new ATOM 0 HA ILE A 44 2.229 -3.413 7.159 1.00 5.55 H new ATOM 0 HB ILE A 44 3.256 -0.775 8.284 1.00 6.80 H new ATOM 0 HG12 ILE A 44 4.825 -3.296 7.862 1.00 10.31 H new ATOM 0 HG13 ILE A 44 5.018 -1.795 6.979 1.00 10.31 H new ATOM 0 HG21 ILE A 44 3.353 -2.166 10.354 1.00 7.39 H new ATOM 0 HG22 ILE A 44 1.701 -2.134 9.692 1.00 7.39 H new ATOM 0 HG23 ILE A 44 2.732 -3.563 9.443 1.00 7.39 H new ATOM 0 HD11 ILE A 44 6.717 -1.997 8.744 1.00 13.90 H new ATOM 0 HD12 ILE A 44 5.636 -0.623 9.077 1.00 13.90 H new ATOM 0 HD13 ILE A 44 5.440 -2.147 9.975 1.00 13.90 H new ATOM 718 N PHE A 45 0.019 -2.484 7.664 1.00 6.75 N ATOM 719 CA PHE A 45 -1.282 -2.096 8.115 1.00 4.70 C ATOM 720 C PHE A 45 -1.300 -2.381 9.577 1.00 6.34 C ATOM 721 O PHE A 45 -1.062 -3.512 9.998 1.00 5.45 O ATOM 722 CB PHE A 45 -2.397 -2.762 7.291 1.00 5.51 C ATOM 723 CG PHE A 45 -3.770 -2.500 7.807 1.00 5.98 C ATOM 724 CD1 PHE A 45 -4.275 -1.227 7.920 1.00 6.86 C ATOM 725 CD2 PHE A 45 -4.645 -3.484 8.202 1.00 5.87 C ATOM 726 CE1 PHE A 45 -5.577 -0.909 8.228 1.00 6.68 C ATOM 727 CE2 PHE A 45 -5.964 -3.230 8.495 1.00 6.64 C ATOM 728 CZ PHE A 45 -6.459 -1.949 8.407 1.00 6.84 C ATOM 0 H PHE A 45 0.140 -3.496 7.689 1.00 6.75 H new ATOM 0 HA PHE A 45 -1.486 -1.036 7.961 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -2.334 -2.410 6.261 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -2.227 -3.838 7.271 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -3.592 -0.407 7.753 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -4.282 -4.498 8.286 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -5.895 0.119 8.326 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -6.614 -4.039 8.795 1.00 6.64 H new ATOM 0 HZ PHE A 45 -7.521 -1.764 8.477 1.00 6.84 H new ATOM 738 N ALA A 46 -1.498 -1.333 10.397 1.00 6.53 N ATOM 739 CA ALA A 46 -1.294 -1.351 11.812 1.00 7.15 C ATOM 740 C ALA A 46 0.059 -1.861 12.172 1.00 9.00 C ATOM 741 O ALA A 46 1.064 -1.153 12.133 1.00 11.15 O ATOM 742 CB ALA A 46 -2.374 -2.062 12.645 1.00 8.99 C ATOM 0 H ALA A 46 -1.817 -0.427 10.055 1.00 6.53 H new ATOM 0 HA ALA A 46 -1.378 -0.299 12.086 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -2.111 -2.011 13.702 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -3.336 -1.574 12.486 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -2.442 -3.106 12.338 1.00 8.99 H new ATOM 748 N GLY A 47 0.225 -3.152 12.512 1.00 9.35 N ATOM 749 CA GLY A 47 1.483 -3.794 12.734 1.00 11.68 C ATOM 750 C GLY A 47 1.603 -5.069 11.972 1.00 11.14 C ATOM 751 O GLY A 47 2.550 -5.842 12.110 1.00 13.93 O ATOM 0 H GLY A 47 -0.566 -3.784 12.639 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.289 -3.121 12.443 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.604 -3.995 13.798 1.00 11.68 H new ATOM 755 N LYS A 48 0.621 -5.400 11.114 1.00 10.47 N ATOM 756 CA LYS A 48 0.457 -6.678 10.493 1.00 8.82 C ATOM 757 C LYS A 48 1.341 -6.795 9.299 1.00 7.68 C ATOM 758 O LYS A 48 1.786 -5.828 8.683 1.00 6.47 O ATOM 759 CB LYS A 48 -1.034 -6.884 10.180 1.00 9.74 C ATOM 760 CG LYS A 48 -1.904 -6.905 11.438 1.00 14.14 C ATOM 761 CD LYS A 48 -3.320 -6.446 11.086 1.00 16.32 C ATOM 762 CE LYS A 48 -4.177 -6.050 12.289 1.00 20.04 C ATOM 763 NZ LYS A 48 -4.533 -7.271 13.045 1.00 23.92 N ATOM 0 H LYS A 48 -0.101 -4.735 10.838 1.00 10.47 H new ATOM 0 HA LYS A 48 0.765 -7.479 11.164 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -1.376 -6.087 9.520 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -1.161 -7.822 9.639 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -1.930 -7.910 11.858 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -1.477 -6.252 12.199 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -3.254 -5.596 10.407 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -3.824 -7.247 10.545 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -3.632 -5.356 12.929 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -5.079 -5.536 11.957 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -5.117 -7.013 13.866 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -5.068 -7.917 12.430 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -3.665 -7.743 13.371 1.00 23.92 H new ATOM 777 N GLN A 49 1.718 -8.046 8.981 1.00 8.89 N ATOM 778 CA GLN A 49 2.372 -8.422 7.766 1.00 7.18 C ATOM 779 C GLN A 49 1.408 -8.836 6.708 1.00 8.23 C ATOM 780 O GLN A 49 0.619 -9.735 6.994 1.00 9.70 O ATOM 781 CB GLN A 49 3.416 -9.479 8.164 1.00 11.67 C ATOM 782 CG GLN A 49 4.049 -10.162 6.951 1.00 15.82 C ATOM 783 CD GLN A 49 5.319 -10.918 7.314 1.00 20.21 C ATOM 784 OE1 GLN A 49 5.799 -10.924 8.446 1.00 23.23 O ATOM 785 NE2 GLN A 49 5.857 -11.699 6.339 1.00 20.67 N ATOM 0 H GLN A 49 1.558 -8.837 9.605 1.00 8.89 H new ATOM 0 HA GLN A 49 2.880 -7.583 7.290 1.00 7.18 H new ATOM 0 HB2 GLN A 49 4.197 -9.007 8.760 1.00 11.67 H new ATOM 0 HB3 GLN A 49 2.944 -10.232 8.796 1.00 11.67 H new ATOM 0 HG2 GLN A 49 3.331 -10.853 6.509 1.00 15.82 H new ATOM 0 HG3 GLN A 49 4.278 -9.413 6.193 1.00 15.82 H new ATOM 0 HE21 GLN A 49 5.457 -11.692 5.401 1.00 20.67 H new ATOM 0 HE22 GLN A 49 6.661 -12.292 6.546 1.00 20.67 H new ATOM 794 N LEU A 50 1.454 -8.207 5.520 1.00 6.51 N ATOM 795 CA LEU A 50 0.524 -8.439 4.459 1.00 7.41 C ATOM 796 C LEU A 50 1.107 -9.258 3.360 1.00 8.27 C ATOM 797 O LEU A 50 2.320 -9.460 3.354 1.00 8.34 O ATOM 798 CB LEU A 50 0.098 -7.123 3.787 1.00 7.13 C ATOM 799 CG LEU A 50 -0.434 -6.111 4.817 1.00 7.53 C ATOM 800 CD1 LEU A 50 -1.048 -4.892 4.108 1.00 9.11 C ATOM 801 CD2 LEU A 50 -1.524 -6.680 5.741 1.00 8.14 C ATOM 0 H LEU A 50 2.164 -7.512 5.290 1.00 6.51 H new ATOM 0 HA LEU A 50 -0.313 -8.951 4.933 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.947 -6.692 3.257 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -0.672 -7.326 3.043 1.00 7.13 H new ATOM 0 HG LEU A 50 0.434 -5.843 5.420 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -1.419 -4.187 4.852 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -0.288 -4.407 3.495 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -1.872 -5.217 3.474 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -1.849 -5.908 6.439 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -2.374 -7.008 5.142 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -1.123 -7.527 6.298 1.00 8.14 H new ATOM 813 N GLU A 51 0.309 -9.758 2.400 1.00 9.43 N ATOM 814 CA GLU A 51 0.708 -10.584 1.303 1.00 11.90 C ATOM 815 C GLU A 51 0.097 -10.012 0.070 1.00 11.49 C ATOM 816 O GLU A 51 -0.847 -9.224 0.122 1.00 9.88 O ATOM 817 CB GLU A 51 0.193 -12.027 1.431 1.00 16.56 C ATOM 818 CG GLU A 51 1.040 -12.890 2.369 1.00 26.06 C ATOM 819 CD GLU A 51 0.948 -14.383 2.089 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.330 -14.813 0.968 1.00 32.13 O ATOM 821 OE2 GLU A 51 0.454 -15.154 2.955 1.00 33.44 O ATOM 0 H GLU A 51 -0.693 -9.569 2.391 1.00 9.43 H new ATOM 0 HA GLU A 51 1.797 -10.608 1.279 1.00 11.90 H new ATOM 0 HB2 GLU A 51 -0.834 -12.008 1.794 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.173 -12.488 0.443 1.00 16.56 H new ATOM 0 HG2 GLU A 51 2.082 -12.580 2.290 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.729 -12.704 3.397 1.00 26.06 H new ATOM 828 N ASP A 52 0.545 -10.444 -1.122 1.00 12.71 N ATOM 829 CA ASP A 52 0.528 -9.560 -2.246 1.00 16.56 C ATOM 830 C ASP A 52 -0.718 -9.731 -3.044 1.00 15.83 C ATOM 831 O ASP A 52 -1.276 -8.767 -3.567 1.00 17.21 O ATOM 832 CB ASP A 52 1.791 -9.644 -3.120 1.00 21.05 C ATOM 833 CG ASP A 52 2.992 -9.253 -2.271 1.00 25.12 C ATOM 834 OD1 ASP A 52 3.057 -8.167 -1.636 1.00 25.82 O ATOM 835 OD2 ASP A 52 3.906 -10.112 -2.151 1.00 28.37 O ATOM 0 H ASP A 52 0.910 -11.379 -1.306 1.00 12.71 H new ATOM 0 HA ASP A 52 0.533 -8.549 -1.838 1.00 16.56 H new ATOM 0 HB2 ASP A 52 1.915 -10.654 -3.510 1.00 21.05 H new ATOM 0 HB3 ASP A 52 1.702 -8.979 -3.979 1.00 21.05 H new ATOM 840 N GLY A 53 -1.097 -11.006 -3.242 1.00 15.00 N ATOM 841 CA GLY A 53 -2.273 -11.255 -4.017 1.00 11.77 C ATOM 842 C GLY A 53 -3.493 -11.590 -3.229 1.00 11.10 C ATOM 843 O GLY A 53 -4.232 -12.525 -3.533 1.00 11.25 O ATOM 0 H GLY A 53 -0.615 -11.831 -2.884 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -2.482 -10.374 -4.624 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -2.068 -12.075 -4.706 1.00 11.77 H new ATOM 847 N ARG A 54 -3.682 -10.790 -2.165 1.00 8.53 N ATOM 848 CA ARG A 54 -4.813 -10.758 -1.290 1.00 9.05 C ATOM 849 C ARG A 54 -5.392 -9.386 -1.346 1.00 8.96 C ATOM 850 O ARG A 54 -4.681 -8.485 -1.788 1.00 11.60 O ATOM 851 CB ARG A 54 -4.412 -11.103 0.154 1.00 7.97 C ATOM 852 CG ARG A 54 -3.533 -12.347 0.304 1.00 9.62 C ATOM 853 CD ARG A 54 -4.246 -13.684 0.092 1.00 12.20 C ATOM 854 NE ARG A 54 -3.237 -14.670 0.572 1.00 18.23 N ATOM 855 CZ ARG A 54 -3.214 -15.236 1.814 1.00 22.08 C ATOM 856 NH1 ARG A 54 -3.983 -14.834 2.867 1.00 23.38 N ATOM 857 NH2 ARG A 54 -2.509 -16.392 1.989 1.00 25.50 N ATOM 0 H ARG A 54 -2.978 -10.104 -1.894 1.00 8.53 H new ATOM 0 HA ARG A 54 -5.544 -11.501 -1.609 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -3.884 -10.251 0.582 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -5.319 -11.245 0.742 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -2.710 -12.277 -0.407 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -3.094 -12.343 1.302 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -5.174 -13.743 0.661 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -4.504 -13.845 -0.955 1.00 12.20 H new ATOM 0 HE ARG A 54 -2.503 -14.945 -0.081 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -4.634 -14.057 2.756 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -3.907 -15.310 3.766 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -2.015 -16.812 1.202 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -2.476 -16.835 2.907 1.00 25.50 H new ATOM 871 N THR A 55 -6.667 -9.178 -0.973 1.00 9.05 N ATOM 872 CA THR A 55 -7.336 -7.937 -1.213 1.00 9.03 C ATOM 873 C THR A 55 -7.358 -7.011 -0.046 1.00 8.15 C ATOM 874 O THR A 55 -7.204 -7.383 1.116 1.00 5.91 O ATOM 875 CB THR A 55 -8.694 -8.045 -1.840 1.00 11.15 C ATOM 876 OG1 THR A 55 -9.540 -8.905 -1.090 1.00 11.95 O ATOM 877 CG2 THR A 55 -8.475 -8.656 -3.234 1.00 11.71 C ATOM 0 H THR A 55 -7.240 -9.877 -0.500 1.00 9.05 H new ATOM 0 HA THR A 55 -6.694 -7.485 -1.969 1.00 9.03 H new ATOM 0 HB THR A 55 -9.170 -7.065 -1.882 1.00 11.15 H new ATOM 0 HG1 THR A 55 -10.211 -8.371 -0.615 1.00 11.95 H new ATOM 0 HG21 THR A 55 -9.434 -8.759 -3.741 1.00 11.71 H new ATOM 0 HG22 THR A 55 -7.824 -8.006 -3.818 1.00 11.71 H new ATOM 0 HG23 THR A 55 -8.011 -9.637 -3.132 1.00 11.71 H new ATOM 885 N LEU A 56 -7.592 -5.713 -0.309 1.00 6.91 N ATOM 886 CA LEU A 56 -7.890 -4.708 0.664 1.00 8.29 C ATOM 887 C LEU A 56 -9.121 -5.017 1.444 1.00 8.05 C ATOM 888 O LEU A 56 -9.189 -4.728 2.638 1.00 10.17 O ATOM 889 CB LEU A 56 -8.068 -3.316 0.034 1.00 6.60 C ATOM 890 CG LEU A 56 -6.888 -2.850 -0.836 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.420 -2.101 -2.069 1.00 8.64 C ATOM 892 CD2 LEU A 56 -6.042 -1.827 -0.060 1.00 9.85 C ATOM 0 H LEU A 56 -7.572 -5.343 -1.259 1.00 6.91 H new ATOM 0 HA LEU A 56 -7.027 -4.702 1.330 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -8.972 -3.321 -0.575 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.224 -2.589 0.831 1.00 6.60 H new ATOM 0 HG LEU A 56 -6.306 -3.729 -1.114 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.583 -1.772 -2.684 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -8.058 -2.766 -2.651 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -7.997 -1.234 -1.747 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.207 -1.500 -0.680 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.659 -0.967 0.201 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -5.659 -2.288 0.850 1.00 9.85 H new ATOM 904 N SER A 57 -10.167 -5.566 0.801 1.00 8.92 N ATOM 905 CA SER A 57 -11.333 -6.074 1.455 1.00 9.00 C ATOM 906 C SER A 57 -11.157 -7.064 2.554 1.00 9.44 C ATOM 907 O SER A 57 -11.670 -6.905 3.661 1.00 10.91 O ATOM 908 CB SER A 57 -12.375 -6.643 0.477 1.00 10.32 C ATOM 909 OG SER A 57 -11.657 -7.395 -0.490 1.00 13.59 O ATOM 0 H SER A 57 -10.202 -5.660 -0.214 1.00 8.92 H new ATOM 0 HA SER A 57 -11.678 -5.158 1.934 1.00 9.00 H new ATOM 0 HB2 SER A 57 -13.095 -7.272 1.001 1.00 10.32 H new ATOM 0 HB3 SER A 57 -12.939 -5.840 0.002 1.00 10.32 H new ATOM 0 HG SER A 57 -12.284 -7.780 -1.137 1.00 13.59 H new ATOM 915 N ASP A 58 -10.285 -8.054 2.291 1.00 9.11 N ATOM 916 CA ASP A 58 -9.870 -9.093 3.181 1.00 7.91 C ATOM 917 C ASP A 58 -9.117 -8.629 4.380 1.00 9.12 C ATOM 918 O ASP A 58 -9.451 -9.169 5.434 1.00 8.61 O ATOM 919 CB ASP A 58 -9.161 -10.138 2.302 1.00 8.41 C ATOM 920 CG ASP A 58 -9.302 -11.605 2.683 1.00 11.50 C ATOM 921 OD1 ASP A 58 -10.313 -12.255 2.303 1.00 10.05 O ATOM 922 OD2 ASP A 58 -8.294 -12.140 3.216 1.00 11.70 O ATOM 0 H ASP A 58 -9.834 -8.132 1.379 1.00 9.11 H new ATOM 0 HA ASP A 58 -10.728 -9.549 3.675 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -9.528 -10.021 1.282 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -8.098 -9.897 2.288 1.00 8.41 H new ATOM 927 N TYR A 59 -8.177 -7.670 4.314 1.00 7.97 N ATOM 928 CA TYR A 59 -7.546 -7.107 5.467 1.00 8.45 C ATOM 929 C TYR A 59 -8.351 -6.084 6.193 1.00 10.98 C ATOM 930 O TYR A 59 -7.987 -5.651 7.285 1.00 12.95 O ATOM 931 CB TYR A 59 -6.171 -6.556 5.054 1.00 7.94 C ATOM 932 CG TYR A 59 -5.228 -7.584 4.530 1.00 6.91 C ATOM 933 CD1 TYR A 59 -4.865 -8.694 5.256 1.00 6.98 C ATOM 934 CD2 TYR A 59 -4.698 -7.475 3.265 1.00 4.59 C ATOM 935 CE1 TYR A 59 -3.977 -9.642 4.806 1.00 6.52 C ATOM 936 CE2 TYR A 59 -3.833 -8.408 2.745 1.00 5.39 C ATOM 937 CZ TYR A 59 -3.477 -9.474 3.537 1.00 6.76 C ATOM 938 OH TYR A 59 -2.620 -10.541 3.194 1.00 7.63 O ATOM 0 H TYR A 59 -7.846 -7.275 3.434 1.00 7.97 H new ATOM 0 HA TYR A 59 -7.438 -7.912 6.194 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -6.314 -5.790 4.292 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -5.715 -6.068 5.915 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -5.302 -8.829 6.234 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -4.972 -6.625 2.658 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -3.686 -10.480 5.421 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -3.444 -8.307 1.743 1.00 5.39 H new ATOM 0 HH TYR A 59 -2.908 -11.354 3.659 1.00 7.63 H new ATOM 948 N ASN A 60 -9.472 -5.642 5.595 1.00 12.38 N ATOM 949 CA ASN A 60 -10.350 -4.649 6.132 1.00 13.94 C ATOM 950 C ASN A 60 -9.830 -3.253 6.126 1.00 14.16 C ATOM 951 O ASN A 60 -10.027 -2.589 7.142 1.00 14.26 O ATOM 952 CB ASN A 60 -11.116 -5.043 7.406 1.00 19.23 C ATOM 953 CG ASN A 60 -11.958 -6.304 7.271 1.00 22.65 C ATOM 954 OD1 ASN A 60 -13.160 -6.143 7.477 1.00 25.45 O ATOM 955 ND2 ASN A 60 -11.318 -7.496 7.127 1.00 24.09 N ATOM 0 H ASN A 60 -9.782 -5.996 4.690 1.00 12.38 H new ATOM 0 HA ASN A 60 -11.134 -4.626 5.375 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -10.401 -5.184 8.216 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -11.766 -4.217 7.695 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -11.844 -8.368 7.188 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -10.312 -7.518 6.958 1.00 24.09 H new ATOM 962 N ILE A 61 -9.199 -2.908 4.989 1.00 11.08 N ATOM 963 CA ILE A 61 -8.604 -1.613 4.876 1.00 11.78 C ATOM 964 C ILE A 61 -9.628 -0.658 4.365 1.00 13.74 C ATOM 965 O ILE A 61 -10.159 -0.781 3.263 1.00 14.60 O ATOM 966 CB ILE A 61 -7.401 -1.721 3.987 1.00 11.80 C ATOM 967 CG1 ILE A 61 -6.320 -2.535 4.718 1.00 11.56 C ATOM 968 CG2 ILE A 61 -6.826 -0.337 3.641 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.062 -2.745 3.876 1.00 11.42 C ATOM 0 H ILE A 61 -9.102 -3.507 4.169 1.00 11.08 H new ATOM 0 HA ILE A 61 -8.265 -1.234 5.840 1.00 11.78 H new ATOM 0 HB ILE A 61 -7.703 -2.208 3.060 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -6.051 -2.024 5.643 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -6.730 -3.505 4.998 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -5.956 -0.456 2.996 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -7.583 0.253 3.124 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -6.531 0.174 4.558 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -4.336 -3.326 4.445 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -5.321 -3.282 2.963 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -4.631 -1.778 3.618 1.00 11.42 H new ATOM 981 N GLN A 62 -10.098 0.320 5.161 1.00 13.97 N ATOM 982 CA GLN A 62 -11.110 1.240 4.746 1.00 15.52 C ATOM 983 C GLN A 62 -10.498 2.475 4.180 1.00 13.94 C ATOM 984 O GLN A 62 -9.290 2.616 3.994 1.00 12.15 O ATOM 985 CB GLN A 62 -12.235 1.387 5.785 1.00 19.53 C ATOM 986 CG GLN A 62 -12.834 0.087 6.326 1.00 26.38 C ATOM 987 CD GLN A 62 -14.157 0.275 7.053 1.00 30.61 C ATOM 988 OE1 GLN A 62 -14.142 1.052 8.007 1.00 33.23 O ATOM 989 NE2 GLN A 62 -15.286 -0.247 6.503 1.00 32.71 N ATOM 0 H GLN A 62 -9.767 0.474 6.113 1.00 13.97 H new ATOM 0 HA GLN A 62 -11.668 0.836 3.902 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -11.850 1.962 6.627 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -13.038 1.974 5.339 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -12.981 -0.606 5.498 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -12.119 -0.376 7.006 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -15.219 -0.887 5.711 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -16.200 0.001 6.882 1.00 32.71 H new ATOM 998 N LYS A 63 -11.351 3.457 3.839 1.00 11.73 N ATOM 999 CA LYS A 63 -10.861 4.745 3.457 1.00 11.97 C ATOM 1000 C LYS A 63 -10.266 5.496 4.598 1.00 10.41 C ATOM 1001 O LYS A 63 -10.673 5.341 5.749 1.00 9.59 O ATOM 1002 CB LYS A 63 -11.931 5.609 2.770 1.00 13.73 C ATOM 1003 CG LYS A 63 -13.275 5.710 3.494 1.00 16.98 C ATOM 1004 CD LYS A 63 -14.311 6.423 2.624 1.00 20.19 C ATOM 1005 CE LYS A 63 -15.748 5.990 2.925 1.00 23.42 C ATOM 1006 NZ LYS A 63 -16.740 6.714 2.100 1.00 25.97 N ATOM 0 H LYS A 63 -12.367 3.362 3.827 1.00 11.73 H new ATOM 0 HA LYS A 63 -10.072 4.541 2.733 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -11.532 6.615 2.644 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -12.107 5.209 1.772 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -13.632 4.712 3.747 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -13.148 6.251 4.432 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -14.223 7.499 2.773 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -14.091 6.228 1.574 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -15.846 4.919 2.749 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -15.963 6.161 3.980 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -17.697 6.386 2.340 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -16.667 7.735 2.285 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -16.554 6.531 1.093 1.00 25.97 H new ATOM 1020 N GLU A 64 -9.239 6.315 4.310 1.00 10.04 N ATOM 1021 CA GLU A 64 -8.351 6.959 5.228 1.00 10.94 C ATOM 1022 C GLU A 64 -7.612 6.079 6.177 1.00 9.74 C ATOM 1023 O GLU A 64 -7.459 6.420 7.349 1.00 9.42 O ATOM 1024 CB GLU A 64 -9.071 8.145 5.891 1.00 18.31 C ATOM 1025 CG GLU A 64 -9.637 9.194 4.933 1.00 24.16 C ATOM 1026 CD GLU A 64 -10.921 9.934 5.281 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -12.003 9.311 5.111 1.00 31.72 O ATOM 1028 OE2 GLU A 64 -10.853 11.060 5.842 1.00 32.61 O ATOM 0 H GLU A 64 -9.011 6.547 3.343 1.00 10.04 H new ATOM 0 HA GLU A 64 -7.520 7.336 4.631 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -9.888 7.757 6.500 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -8.374 8.637 6.569 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -8.862 9.945 4.781 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -9.797 8.703 3.973 1.00 24.16 H new ATOM 1035 N SER A 65 -7.136 4.944 5.635 1.00 6.85 N ATOM 1036 CA SER A 65 -6.384 4.013 6.419 1.00 6.90 C ATOM 1037 C SER A 65 -4.951 4.165 6.040 1.00 4.72 C ATOM 1038 O SER A 65 -4.644 4.401 4.873 1.00 3.91 O ATOM 1039 CB SER A 65 -6.820 2.559 6.173 1.00 7.28 C ATOM 1040 OG SER A 65 -8.165 2.342 6.574 1.00 10.56 O ATOM 0 H SER A 65 -7.270 4.672 4.661 1.00 6.85 H new ATOM 0 HA SER A 65 -6.551 4.225 7.475 1.00 6.90 H new ATOM 0 HB2 SER A 65 -6.712 2.320 5.115 1.00 7.28 H new ATOM 0 HB3 SER A 65 -6.163 1.884 6.721 1.00 7.28 H new ATOM 0 HG SER A 65 -8.753 2.399 5.792 1.00 10.56 H new ATOM 1046 N THR A 66 -4.068 3.983 7.038 1.00 4.48 N ATOM 1047 CA THR A 66 -2.712 4.404 6.863 1.00 3.80 C ATOM 1048 C THR A 66 -1.913 3.162 6.663 1.00 4.60 C ATOM 1049 O THR A 66 -2.022 2.144 7.345 1.00 5.33 O ATOM 1050 CB THR A 66 -2.076 5.139 8.005 1.00 2.85 C ATOM 1051 OG1 THR A 66 -2.591 6.462 8.035 1.00 2.15 O ATOM 1052 CG2 THR A 66 -0.552 5.344 8.057 1.00 3.40 C ATOM 0 H THR A 66 -4.282 3.558 7.940 1.00 4.48 H new ATOM 0 HA THR A 66 -2.726 5.110 6.033 1.00 3.80 H new ATOM 0 HB THR A 66 -2.314 4.468 8.830 1.00 2.85 H new ATOM 0 HG1 THR A 66 -2.185 6.954 8.779 1.00 2.15 H new ATOM 0 HG21 THR A 66 -0.290 5.897 8.959 1.00 3.40 H new ATOM 0 HG22 THR A 66 -0.055 4.374 8.068 1.00 3.40 H new ATOM 0 HG23 THR A 66 -0.230 5.906 7.180 1.00 3.40 H new ATOM 1060 N LEU A 67 -1.171 3.074 5.545 1.00 4.17 N ATOM 1061 CA LEU A 67 -0.196 2.038 5.393 1.00 3.85 C ATOM 1062 C LEU A 67 1.138 2.670 5.599 1.00 3.80 C ATOM 1063 O LEU A 67 1.350 3.828 5.243 1.00 5.54 O ATOM 1064 CB LEU A 67 -0.166 1.344 4.021 1.00 7.18 C ATOM 1065 CG LEU A 67 -1.516 0.760 3.570 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -1.565 0.214 2.133 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -1.912 -0.417 4.477 1.00 8.12 C ATOM 0 H LEU A 67 -1.244 3.713 4.753 1.00 4.17 H new ATOM 0 HA LEU A 67 -0.455 1.263 6.114 1.00 3.85 H new ATOM 0 HB2 LEU A 67 0.173 2.061 3.273 1.00 7.18 H new ATOM 0 HB3 LEU A 67 0.571 0.541 4.050 1.00 7.18 H new ATOM 0 HG LEU A 67 -2.193 1.612 3.629 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -2.563 -0.172 1.924 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -1.331 1.015 1.431 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -0.836 -0.589 2.024 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -2.869 -0.823 4.149 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -1.149 -1.194 4.419 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -1.999 -0.070 5.507 1.00 8.12 H new ATOM 1079 N HIS A 68 2.074 1.950 6.241 1.00 2.94 N ATOM 1080 CA HIS A 68 3.388 2.447 6.509 1.00 4.17 C ATOM 1081 C HIS A 68 4.461 2.014 5.570 1.00 5.32 C ATOM 1082 O HIS A 68 4.783 0.834 5.437 1.00 7.70 O ATOM 1083 CB HIS A 68 3.825 2.124 7.948 1.00 5.57 C ATOM 1084 CG HIS A 68 2.727 2.208 8.966 1.00 9.95 C ATOM 1085 ND1 HIS A 68 2.067 1.112 9.484 1.00 13.74 N ATOM 1086 CD2 HIS A 68 2.008 3.295 9.355 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.021 1.615 10.193 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.925 2.931 10.129 1.00 16.30 N ATOM 0 H HIS A 68 1.915 1.002 6.582 1.00 2.94 H new ATOM 0 HA HIS A 68 3.280 3.521 6.360 1.00 4.17 H new ATOM 0 HB2 HIS A 68 4.246 1.119 7.969 1.00 5.57 H new ATOM 0 HB3 HIS A 68 4.622 2.810 8.235 1.00 5.57 H new ATOM 0 HD2 HIS A 68 2.253 4.313 9.092 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.335 0.998 10.754 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.219 3.534 10.551 1.00 16.30 H new ATOM 1096 N LEU A 69 5.031 2.905 4.740 1.00 5.29 N ATOM 1097 CA LEU A 69 6.068 2.548 3.822 1.00 3.97 C ATOM 1098 C LEU A 69 7.326 2.290 4.578 1.00 5.07 C ATOM 1099 O LEU A 69 8.043 3.230 4.919 1.00 4.34 O ATOM 1100 CB LEU A 69 6.196 3.611 2.718 1.00 6.08 C ATOM 1101 CG LEU A 69 7.293 3.353 1.671 1.00 7.37 C ATOM 1102 CD1 LEU A 69 7.299 1.994 0.951 1.00 9.96 C ATOM 1103 CD2 LEU A 69 7.311 4.523 0.674 1.00 6.87 C ATOM 0 H LEU A 69 4.768 3.890 4.705 1.00 5.29 H new ATOM 0 HA LEU A 69 5.824 1.622 3.302 1.00 3.97 H new ATOM 0 HB2 LEU A 69 5.239 3.691 2.203 1.00 6.08 H new ATOM 0 HB3 LEU A 69 6.387 4.576 3.188 1.00 6.08 H new ATOM 0 HG LEU A 69 8.216 3.293 2.248 1.00 7.37 H new ATOM 0 HD11 LEU A 69 8.128 1.960 0.244 1.00 9.96 H new ATOM 0 HD12 LEU A 69 7.414 1.195 1.683 1.00 9.96 H new ATOM 0 HD13 LEU A 69 6.359 1.862 0.414 1.00 9.96 H new ATOM 0 HD21 LEU A 69 8.085 4.352 -0.074 1.00 6.87 H new ATOM 0 HD22 LEU A 69 6.341 4.597 0.182 1.00 6.87 H new ATOM 0 HD23 LEU A 69 7.519 5.451 1.206 1.00 6.87 H new ATOM 1115 N VAL A 70 7.753 1.019 4.680 1.00 4.29 N ATOM 1116 CA VAL A 70 8.977 0.671 5.333 1.00 6.26 C ATOM 1117 C VAL A 70 9.821 0.068 4.264 1.00 9.22 C ATOM 1118 O VAL A 70 9.317 -0.643 3.396 1.00 9.36 O ATOM 1119 CB VAL A 70 8.714 -0.249 6.489 1.00 8.69 C ATOM 1120 CG1 VAL A 70 9.919 -1.004 7.076 1.00 9.76 C ATOM 1121 CG2 VAL A 70 8.266 0.697 7.615 1.00 8.54 C ATOM 0 H VAL A 70 7.241 0.221 4.304 1.00 4.29 H new ATOM 0 HA VAL A 70 9.489 1.524 5.778 1.00 6.26 H new ATOM 0 HB VAL A 70 8.023 -1.013 6.133 1.00 8.69 H new ATOM 0 HG11 VAL A 70 9.587 -1.631 7.903 1.00 9.76 H new ATOM 0 HG12 VAL A 70 10.368 -1.629 6.304 1.00 9.76 H new ATOM 0 HG13 VAL A 70 10.657 -0.287 7.437 1.00 9.76 H new ATOM 0 HG21 VAL A 70 8.048 0.117 8.512 1.00 8.54 H new ATOM 0 HG22 VAL A 70 9.062 1.411 7.829 1.00 8.54 H new ATOM 0 HG23 VAL A 70 7.370 1.235 7.304 1.00 8.54 H new ATOM 1131 N LEU A 71 11.158 0.200 4.337 1.00 12.71 N ATOM 1132 CA LEU A 71 12.043 -0.500 3.459 1.00 16.06 C ATOM 1133 C LEU A 71 12.618 -1.779 3.963 1.00 18.09 C ATOM 1134 O LEU A 71 13.074 -1.763 5.105 1.00 19.26 O ATOM 1135 CB LEU A 71 13.265 0.368 3.116 1.00 17.10 C ATOM 1136 CG LEU A 71 13.879 0.036 1.746 1.00 19.37 C ATOM 1137 CD1 LEU A 71 12.903 0.223 0.572 1.00 19.57 C ATOM 1138 CD2 LEU A 71 15.130 0.890 1.477 1.00 17.51 C ATOM 0 H LEU A 71 11.630 0.800 5.013 1.00 12.71 H new ATOM 0 HA LEU A 71 11.393 -0.727 2.614 1.00 16.06 H new ATOM 0 HB2 LEU A 71 12.972 1.418 3.131 1.00 17.10 H new ATOM 0 HB3 LEU A 71 14.023 0.237 3.888 1.00 17.10 H new ATOM 0 HG LEU A 71 14.140 -1.021 1.802 1.00 19.37 H new ATOM 0 HD11 LEU A 71 13.405 -0.029 -0.362 1.00 19.57 H new ATOM 0 HD12 LEU A 71 12.041 -0.429 0.708 1.00 19.57 H new ATOM 0 HD13 LEU A 71 12.571 1.261 0.537 1.00 19.57 H new ATOM 0 HD21 LEU A 71 15.543 0.634 0.501 1.00 17.51 H new ATOM 0 HD22 LEU A 71 14.860 1.946 1.490 1.00 17.51 H new ATOM 0 HD23 LEU A 71 15.875 0.697 2.248 1.00 17.51 H new ATOM 1150 N ARG A 72 12.610 -2.806 3.094 1.00 21.47 N ATOM 1151 CA ARG A 72 13.107 -4.116 3.379 1.00 25.83 C ATOM 1152 C ARG A 72 14.563 -4.172 3.069 1.00 27.74 C ATOM 1153 O ARG A 72 14.988 -3.397 2.214 1.00 30.65 O ATOM 1154 CB ARG A 72 12.384 -5.204 2.567 1.00 28.49 C ATOM 1155 CG ARG A 72 10.881 -5.237 2.852 1.00 31.79 C ATOM 1156 CD ARG A 72 10.083 -6.088 1.862 1.00 34.05 C ATOM 1157 NE ARG A 72 10.762 -7.409 1.982 1.00 35.08 N ATOM 1158 CZ ARG A 72 10.476 -8.410 1.099 1.00 34.67 C ATOM 1159 NH1 ARG A 72 9.996 -8.232 -0.166 1.00 35.02 N ATOM 1160 NH2 ARG A 72 10.723 -9.696 1.485 1.00 34.97 N ATOM 0 H ARG A 72 12.239 -2.718 2.148 1.00 21.47 H new ATOM 0 HA ARG A 72 12.926 -4.310 4.436 1.00 25.83 H new ATOM 0 HB2 ARG A 72 12.546 -5.029 1.503 1.00 28.49 H new ATOM 0 HB3 ARG A 72 12.817 -6.177 2.800 1.00 28.49 H new ATOM 0 HG2 ARG A 72 10.720 -5.621 3.859 1.00 31.79 H new ATOM 0 HG3 ARG A 72 10.495 -4.218 2.834 1.00 31.79 H new ATOM 0 HD2 ARG A 72 9.028 -6.145 2.129 1.00 34.05 H new ATOM 0 HD3 ARG A 72 10.134 -5.692 0.848 1.00 34.05 H new ATOM 0 HE ARG A 72 11.442 -7.566 2.726 1.00 35.08 H new ATOM 0 HH11 ARG A 72 9.823 -7.290 -0.518 1.00 35.02 H new ATOM 0 HH12 ARG A 72 9.810 -9.041 -0.759 1.00 35.02 H new ATOM 0 HH21 ARG A 72 11.110 -9.886 2.409 1.00 34.97 H new ATOM 0 HH22 ARG A 72 10.520 -10.467 0.849 1.00 34.97 H new ATOM 1174 N LEU A 73 15.394 -5.056 3.651 1.00 28.93 N ATOM 1175 CA LEU A 73 16.811 -5.145 3.484 1.00 30.76 C ATOM 1176 C LEU A 73 17.176 -5.987 2.310 1.00 32.18 C ATOM 1177 O LEU A 73 17.846 -5.459 1.424 1.00 32.31 O ATOM 1178 CB LEU A 73 17.358 -5.719 4.802 1.00 30.53 C ATOM 1179 CG LEU A 73 18.833 -6.153 4.858 1.00 30.16 C ATOM 1180 CD1 LEU A 73 19.665 -4.879 4.636 1.00 29.11 C ATOM 1181 CD2 LEU A 73 19.200 -6.796 6.205 1.00 29.57 C ATOM 0 H LEU A 73 15.042 -5.767 4.292 1.00 28.93 H new ATOM 0 HA LEU A 73 17.247 -4.168 3.277 1.00 30.76 H new ATOM 0 HB2 LEU A 73 17.203 -4.970 5.579 1.00 30.53 H new ATOM 0 HB3 LEU A 73 16.748 -6.583 5.066 1.00 30.53 H new ATOM 0 HG LEU A 73 19.028 -6.909 4.098 1.00 30.16 H new ATOM 0 HD11 LEU A 73 20.726 -5.127 4.666 1.00 29.11 H new ATOM 0 HD12 LEU A 73 19.420 -4.449 3.665 1.00 29.11 H new ATOM 0 HD13 LEU A 73 19.440 -4.156 5.420 1.00 29.11 H new ATOM 0 HD21 LEU A 73 20.251 -7.085 6.196 1.00 29.57 H new ATOM 0 HD22 LEU A 73 19.028 -6.080 7.009 1.00 29.57 H new ATOM 0 HD23 LEU A 73 18.582 -7.679 6.367 1.00 29.57 H new ATOM 1193 N ARG A 74 16.833 -7.287 2.295 1.00 33.82 N ATOM 1194 CA ARG A 74 17.112 -8.120 1.167 1.00 35.33 C ATOM 1195 C ARG A 74 16.153 -7.889 0.050 1.00 36.22 C ATOM 1196 O ARG A 74 16.563 -7.840 -1.108 1.00 36.70 O ATOM 1197 CB ARG A 74 17.028 -9.629 1.454 1.00 36.91 C ATOM 1198 CG ARG A 74 17.348 -10.628 0.341 1.00 38.62 C ATOM 1199 CD ARG A 74 17.755 -12.079 0.608 1.00 39.75 C ATOM 1200 NE ARG A 74 16.603 -12.765 1.257 1.00 41.13 N ATOM 1201 CZ ARG A 74 16.483 -14.121 1.160 1.00 41.91 C ATOM 1202 NH1 ARG A 74 17.502 -15.027 1.099 1.00 42.75 N ATOM 1203 NH2 ARG A 74 15.201 -14.579 1.260 1.00 41.93 N ATOM 0 H ARG A 74 16.362 -7.762 3.065 1.00 33.82 H new ATOM 0 HA ARG A 74 18.134 -7.842 0.909 1.00 35.33 H new ATOM 0 HB2 ARG A 74 17.700 -9.841 2.286 1.00 36.91 H new ATOM 0 HB3 ARG A 74 16.016 -9.839 1.800 1.00 36.91 H new ATOM 0 HG2 ARG A 74 16.467 -10.668 -0.300 1.00 38.62 H new ATOM 0 HG3 ARG A 74 18.151 -10.186 -0.248 1.00 38.62 H new ATOM 0 HD2 ARG A 74 18.021 -12.578 -0.324 1.00 39.75 H new ATOM 0 HD3 ARG A 74 18.634 -12.117 1.252 1.00 39.75 H new ATOM 0 HE ARG A 74 15.908 -12.224 1.771 1.00 41.13 H new ATOM 0 HH11 ARG A 74 18.470 -14.708 1.125 1.00 42.75 H new ATOM 0 HH12 ARG A 74 17.295 -16.023 1.027 1.00 42.75 H new ATOM 0 HH21 ARG A 74 14.433 -13.921 1.395 1.00 41.93 H new ATOM 0 HH22 ARG A 74 15.011 -15.579 1.199 1.00 41.93 H new ATOM 1217 N GLY A 75 14.841 -7.776 0.326 1.00 36.31 N ATOM 1218 CA GLY A 75 13.833 -7.647 -0.680 1.00 36.07 C ATOM 1219 C GLY A 75 13.306 -8.926 -1.234 1.00 36.16 C ATOM 1220 O GLY A 75 12.798 -8.881 -2.353 1.00 36.26 O ATOM 0 H GLY A 75 14.471 -7.774 1.277 1.00 36.31 H new ATOM 0 HA2 GLY A 75 12.999 -7.082 -0.263 1.00 36.07 H new ATOM 0 HA3 GLY A 75 14.239 -7.056 -1.501 1.00 36.07 H new ATOM 1224 N GLY A 76 13.456 -10.113 -0.619 1.00 36.05 N ATOM 1225 CA GLY A 76 12.889 -11.305 -1.170 1.00 36.19 C ATOM 1226 C GLY A 76 13.116 -12.373 -0.108 1.00 36.20 C ATOM 1227 O GLY A 76 12.513 -13.470 -0.255 1.00 36.13 O ATOM 1228 OXT GLY A 76 13.746 -12.142 0.958 1.00 36.27 O ATOM 0 H GLY A 76 13.966 -10.247 0.254 1.00 36.05 H new ATOM 0 HA2 GLY A 76 11.827 -11.177 -1.381 1.00 36.19 H new ATOM 0 HA3 GLY A 76 13.371 -11.574 -2.110 1.00 36.19 H new TER 1232 GLY A 76