USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 338 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 8 GLN : amide:sc= -0.184 K(o=0.074,f=-2.2!) USER MOD Set 1.2: A 12 CYS SG : rot 27:sc= 0.257 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 47:sc= 0.479 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 161:sc= -0.0292 (180deg=-0.343) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -154:sc= -0.0444 (180deg=-0.792) USER MOD Single : A 21 THR OG1 : rot 180:sc=0.000677 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= -0.428 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 159:sc= -0.0421 (180deg=-0.308) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.0854 K(o=-0.085,f=-0.75) USER MOD Single : A 36 THR OG1 : rot -84:sc= 0.528 USER MOD Single : A 40 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0311) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.662 6.277 -16.240 1.00 0.00 N ATOM 2 CA GLY A 1 -10.856 5.621 -15.227 1.00 0.00 C ATOM 3 C GLY A 1 -11.334 4.214 -14.928 1.00 0.00 C ATOM 4 O GLY A 1 -10.592 3.248 -15.106 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.295 7.235 -16.409 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.621 5.730 -17.124 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.648 6.336 -15.915 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.818 5.586 -15.559 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.878 6.211 -14.311 1.00 0.00 H new ATOM 8 N SER A 2 -12.576 4.097 -14.470 1.00 0.00 N ATOM 9 CA SER A 2 -13.150 2.798 -14.140 1.00 0.00 C ATOM 10 C SER A 2 -13.982 2.261 -15.300 1.00 0.00 C ATOM 11 O SER A 2 -15.179 2.531 -15.397 1.00 0.00 O ATOM 12 CB SER A 2 -14.016 2.904 -12.883 1.00 0.00 C ATOM 13 OG SER A 2 -14.617 1.659 -12.571 1.00 0.00 O ATOM 0 H SER A 2 -13.204 4.886 -14.319 1.00 0.00 H new ATOM 0 HA SER A 2 -12.331 2.104 -13.951 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.405 3.237 -12.044 1.00 0.00 H new ATOM 0 HB3 SER A 2 -14.789 3.657 -13.033 1.00 0.00 H new ATOM 0 HG SER A 2 -15.164 1.753 -11.763 1.00 0.00 H new ATOM 19 N SER A 3 -13.338 1.500 -16.179 1.00 0.00 N ATOM 20 CA SER A 3 -14.016 0.927 -17.336 1.00 0.00 C ATOM 21 C SER A 3 -13.940 -0.596 -17.312 1.00 0.00 C ATOM 22 O SER A 3 -13.036 -1.193 -17.894 1.00 0.00 O ATOM 23 CB SER A 3 -13.399 1.459 -18.631 1.00 0.00 C ATOM 24 OG SER A 3 -11.999 1.240 -18.656 1.00 0.00 O ATOM 0 H SER A 3 -12.347 1.266 -16.112 1.00 0.00 H new ATOM 0 HA SER A 3 -15.065 1.222 -17.293 1.00 0.00 H new ATOM 0 HB2 SER A 3 -13.862 0.968 -19.487 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.605 2.525 -18.725 1.00 0.00 H new ATOM 0 HG SER A 3 -11.807 0.318 -18.385 1.00 0.00 H new ATOM 30 N GLY A 4 -14.898 -1.220 -16.632 1.00 0.00 N ATOM 31 CA GLY A 4 -14.922 -2.668 -16.544 1.00 0.00 C ATOM 32 C GLY A 4 -16.290 -3.245 -16.848 1.00 0.00 C ATOM 33 O GLY A 4 -17.292 -2.823 -16.271 1.00 0.00 O ATOM 0 H GLY A 4 -15.657 -0.748 -16.141 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.193 -3.083 -17.240 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -14.617 -2.973 -15.543 1.00 0.00 H new ATOM 37 N SER A 5 -16.333 -4.213 -17.758 1.00 0.00 N ATOM 38 CA SER A 5 -17.590 -4.845 -18.142 1.00 0.00 C ATOM 39 C SER A 5 -18.175 -5.642 -16.980 1.00 0.00 C ATOM 40 O SER A 5 -19.325 -5.439 -16.591 1.00 0.00 O ATOM 41 CB SER A 5 -17.376 -5.762 -19.348 1.00 0.00 C ATOM 42 OG SER A 5 -16.787 -5.057 -20.427 1.00 0.00 O ATOM 0 H SER A 5 -15.513 -4.577 -18.243 1.00 0.00 H new ATOM 0 HA SER A 5 -18.296 -4.059 -18.412 1.00 0.00 H new ATOM 0 HB2 SER A 5 -16.737 -6.598 -19.064 1.00 0.00 H new ATOM 0 HB3 SER A 5 -18.331 -6.183 -19.663 1.00 0.00 H new ATOM 0 HG SER A 5 -16.659 -5.666 -21.184 1.00 0.00 H new ATOM 48 N SER A 6 -17.374 -6.549 -16.431 1.00 0.00 N ATOM 49 CA SER A 6 -17.812 -7.380 -15.315 1.00 0.00 C ATOM 50 C SER A 6 -17.417 -6.753 -13.982 1.00 0.00 C ATOM 51 O SER A 6 -16.715 -5.743 -13.942 1.00 0.00 O ATOM 52 CB SER A 6 -17.212 -8.782 -15.430 1.00 0.00 C ATOM 53 OG SER A 6 -18.043 -9.632 -16.201 1.00 0.00 O ATOM 0 H SER A 6 -16.419 -6.727 -16.740 1.00 0.00 H new ATOM 0 HA SER A 6 -18.899 -7.453 -15.354 1.00 0.00 H new ATOM 0 HB2 SER A 6 -16.224 -8.722 -15.887 1.00 0.00 H new ATOM 0 HB3 SER A 6 -17.077 -9.206 -14.435 1.00 0.00 H new ATOM 0 HG SER A 6 -17.636 -10.521 -16.260 1.00 0.00 H new ATOM 59 N GLY A 7 -17.874 -7.359 -12.891 1.00 0.00 N ATOM 60 CA GLY A 7 -17.558 -6.847 -11.570 1.00 0.00 C ATOM 61 C GLY A 7 -16.238 -7.373 -11.044 1.00 0.00 C ATOM 62 O GLY A 7 -15.704 -8.355 -11.560 1.00 0.00 O ATOM 0 H GLY A 7 -18.458 -8.196 -12.898 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -17.524 -5.758 -11.605 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -18.355 -7.119 -10.878 1.00 0.00 H new ATOM 66 N GLN A 8 -15.709 -6.717 -10.016 1.00 0.00 N ATOM 67 CA GLN A 8 -14.440 -7.124 -9.423 1.00 0.00 C ATOM 68 C GLN A 8 -14.668 -8.056 -8.237 1.00 0.00 C ATOM 69 O GLN A 8 -15.345 -7.699 -7.273 1.00 0.00 O ATOM 70 CB GLN A 8 -13.645 -5.896 -8.975 1.00 0.00 C ATOM 71 CG GLN A 8 -12.140 -6.103 -9.001 1.00 0.00 C ATOM 72 CD GLN A 8 -11.377 -4.814 -9.232 1.00 0.00 C ATOM 73 OE1 GLN A 8 -11.961 -3.788 -9.583 1.00 0.00 O ATOM 74 NE2 GLN A 8 -10.065 -4.858 -9.035 1.00 0.00 N ATOM 0 H GLN A 8 -16.139 -5.903 -9.577 1.00 0.00 H new ATOM 0 HA GLN A 8 -13.870 -7.661 -10.181 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -13.899 -5.054 -9.619 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -13.949 -5.626 -7.964 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -11.822 -6.545 -8.057 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -11.889 -6.815 -9.787 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -9.622 -5.730 -8.744 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -9.500 -4.020 -9.174 1.00 0.00 H new ATOM 83 N LYS A 9 -14.099 -9.255 -8.316 1.00 0.00 N ATOM 84 CA LYS A 9 -14.239 -10.240 -7.250 1.00 0.00 C ATOM 85 C LYS A 9 -13.045 -10.188 -6.301 1.00 0.00 C ATOM 86 O LYS A 9 -13.208 -10.013 -5.094 1.00 0.00 O ATOM 87 CB LYS A 9 -14.374 -11.645 -7.840 1.00 0.00 C ATOM 88 CG LYS A 9 -14.336 -12.749 -6.798 1.00 0.00 C ATOM 89 CD LYS A 9 -14.908 -14.048 -7.341 1.00 0.00 C ATOM 90 CE LYS A 9 -16.428 -14.053 -7.289 1.00 0.00 C ATOM 91 NZ LYS A 9 -16.936 -14.462 -5.950 1.00 0.00 N ATOM 0 H LYS A 9 -13.537 -9.568 -9.107 1.00 0.00 H new ATOM 0 HA LYS A 9 -15.140 -10.002 -6.685 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -15.312 -11.710 -8.391 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -13.570 -11.807 -8.558 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -13.308 -12.910 -6.475 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -14.902 -12.441 -5.919 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -14.578 -14.190 -8.370 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -14.520 -14.887 -6.763 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -16.803 -13.059 -7.531 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -16.815 -14.733 -8.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -17.976 -14.453 -5.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -16.599 -15.421 -5.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -16.588 -13.798 -5.229 1.00 0.00 H new ATOM 105 N GLU A 10 -11.847 -10.340 -6.857 1.00 0.00 N ATOM 106 CA GLU A 10 -10.627 -10.310 -6.059 1.00 0.00 C ATOM 107 C GLU A 10 -10.262 -8.878 -5.677 1.00 0.00 C ATOM 108 O GLU A 10 -10.632 -7.926 -6.364 1.00 0.00 O ATOM 109 CB GLU A 10 -9.472 -10.954 -6.828 1.00 0.00 C ATOM 110 CG GLU A 10 -9.551 -12.470 -6.887 1.00 0.00 C ATOM 111 CD GLU A 10 -8.186 -13.122 -6.997 1.00 0.00 C ATOM 112 OE1 GLU A 10 -7.358 -12.635 -7.795 1.00 0.00 O ATOM 113 OE2 GLU A 10 -7.946 -14.119 -6.284 1.00 0.00 O ATOM 0 H GLU A 10 -11.695 -10.485 -7.855 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.807 -10.877 -5.146 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.458 -10.559 -7.844 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.530 -10.665 -6.361 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.055 -12.839 -5.993 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.160 -12.765 -7.741 1.00 0.00 H new ATOM 120 N LYS A 11 -9.534 -8.733 -4.575 1.00 0.00 N ATOM 121 CA LYS A 11 -9.117 -7.419 -4.100 1.00 0.00 C ATOM 122 C LYS A 11 -7.652 -7.158 -4.438 1.00 0.00 C ATOM 123 O LYS A 11 -6.766 -7.899 -4.011 1.00 0.00 O ATOM 124 CB LYS A 11 -9.330 -7.310 -2.588 1.00 0.00 C ATOM 125 CG LYS A 11 -9.568 -5.888 -2.109 1.00 0.00 C ATOM 126 CD LYS A 11 -10.999 -5.445 -2.368 1.00 0.00 C ATOM 127 CE LYS A 11 -11.968 -6.092 -1.389 1.00 0.00 C ATOM 128 NZ LYS A 11 -11.738 -5.627 0.007 1.00 0.00 N ATOM 0 H LYS A 11 -9.220 -9.510 -3.994 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.727 -6.668 -4.602 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -10.182 -7.928 -2.304 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.457 -7.716 -2.076 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.353 -5.821 -1.043 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.879 -5.212 -2.616 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.066 -4.360 -2.285 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.283 -5.705 -3.388 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.991 -5.861 -1.685 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.860 -7.176 -1.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.584 -5.820 0.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.923 -6.131 0.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.546 -4.605 0.005 1.00 0.00 H new ATOM 142 N CYS A 12 -7.406 -6.101 -5.204 1.00 0.00 N ATOM 143 CA CYS A 12 -6.049 -5.742 -5.598 1.00 0.00 C ATOM 144 C CYS A 12 -5.823 -4.239 -5.462 1.00 0.00 C ATOM 145 O CYS A 12 -6.573 -3.436 -6.016 1.00 0.00 O ATOM 146 CB CYS A 12 -5.780 -6.183 -7.037 1.00 0.00 C ATOM 147 SG CYS A 12 -6.851 -5.395 -8.263 1.00 0.00 S ATOM 0 H CYS A 12 -8.129 -5.478 -5.564 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.355 -6.257 -4.933 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.741 -5.965 -7.284 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.904 -7.264 -7.104 1.00 0.00 H new ATOM 0 HG CYS A 12 -7.236 -4.235 -7.821 1.00 0.00 H new ATOM 153 N PHE A 13 -4.785 -3.867 -4.721 1.00 0.00 N ATOM 154 CA PHE A 13 -4.461 -2.461 -4.510 1.00 0.00 C ATOM 155 C PHE A 13 -3.197 -2.074 -5.271 1.00 0.00 C ATOM 156 O PHE A 13 -2.102 -2.542 -4.959 1.00 0.00 O ATOM 157 CB PHE A 13 -4.280 -2.175 -3.018 1.00 0.00 C ATOM 158 CG PHE A 13 -5.517 -2.426 -2.205 1.00 0.00 C ATOM 159 CD1 PHE A 13 -5.934 -3.719 -1.933 1.00 0.00 C ATOM 160 CD2 PHE A 13 -6.264 -1.368 -1.712 1.00 0.00 C ATOM 161 CE1 PHE A 13 -7.072 -3.953 -1.186 1.00 0.00 C ATOM 162 CE2 PHE A 13 -7.404 -1.596 -0.963 1.00 0.00 C ATOM 163 CZ PHE A 13 -7.808 -2.890 -0.699 1.00 0.00 C ATOM 0 H PHE A 13 -4.154 -4.520 -4.256 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.289 -1.863 -4.889 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.470 -2.795 -2.633 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.975 -1.136 -2.890 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.362 -4.554 -2.310 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.952 -0.354 -1.915 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.386 -4.966 -0.983 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.978 -0.763 -0.585 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.697 -3.071 -0.113 1.00 0.00 H new ATOM 173 N LYS A 14 -3.356 -1.215 -6.272 1.00 0.00 N ATOM 174 CA LYS A 14 -2.228 -0.762 -7.079 1.00 0.00 C ATOM 175 C LYS A 14 -1.874 0.685 -6.755 1.00 0.00 C ATOM 176 O LYS A 14 -2.752 1.541 -6.646 1.00 0.00 O ATOM 177 CB LYS A 14 -2.554 -0.898 -8.569 1.00 0.00 C ATOM 178 CG LYS A 14 -1.502 -0.288 -9.479 1.00 0.00 C ATOM 179 CD LYS A 14 -1.986 -0.210 -10.917 1.00 0.00 C ATOM 180 CE LYS A 14 -0.828 -0.030 -11.886 1.00 0.00 C ATOM 181 NZ LYS A 14 -1.217 -0.364 -13.284 1.00 0.00 N ATOM 0 H LYS A 14 -4.255 -0.818 -6.544 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.368 -1.389 -6.842 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.665 -1.954 -8.813 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.514 -0.422 -8.767 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.248 0.711 -9.125 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.590 -0.883 -9.433 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.533 -1.119 -11.167 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.683 0.621 -11.023 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.476 1.001 -11.844 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.004 -0.664 -11.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.400 -0.228 -13.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.529 -1.355 -13.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.994 0.258 -13.586 1.00 0.00 H new ATOM 195 N CYS A 15 -0.581 0.953 -6.605 1.00 0.00 N ATOM 196 CA CYS A 15 -0.109 2.298 -6.294 1.00 0.00 C ATOM 197 C CYS A 15 -0.253 3.217 -7.504 1.00 0.00 C ATOM 198 O CYS A 15 -0.572 2.767 -8.604 1.00 0.00 O ATOM 199 CB CYS A 15 1.351 2.256 -5.842 1.00 0.00 C ATOM 200 SG CYS A 15 1.860 3.690 -4.839 1.00 0.00 S ATOM 0 H CYS A 15 0.159 0.257 -6.694 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.721 2.694 -5.484 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.516 1.346 -5.265 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.991 2.196 -6.722 1.00 0.00 H new ATOM 205 N ASN A 16 -0.014 4.507 -7.291 1.00 0.00 N ATOM 206 CA ASN A 16 -0.117 5.490 -8.363 1.00 0.00 C ATOM 207 C ASN A 16 1.267 5.926 -8.836 1.00 0.00 C ATOM 208 O ASN A 16 1.589 5.832 -10.020 1.00 0.00 O ATOM 209 CB ASN A 16 -0.914 6.708 -7.892 1.00 0.00 C ATOM 210 CG ASN A 16 -2.365 6.373 -7.605 1.00 0.00 C ATOM 211 OD1 ASN A 16 -3.196 6.331 -8.513 1.00 0.00 O ATOM 212 ND2 ASN A 16 -2.677 6.132 -6.337 1.00 0.00 N ATOM 0 H ASN A 16 0.252 4.896 -6.386 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.638 5.025 -9.200 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.453 7.115 -6.992 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.867 7.486 -8.654 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.638 5.901 -6.083 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.956 6.178 -5.617 1.00 0.00 H new ATOM 219 N LYS A 17 2.082 6.404 -7.902 1.00 0.00 N ATOM 220 CA LYS A 17 3.432 6.854 -8.220 1.00 0.00 C ATOM 221 C LYS A 17 4.231 5.742 -8.891 1.00 0.00 C ATOM 222 O LYS A 17 4.522 5.806 -10.086 1.00 0.00 O ATOM 223 CB LYS A 17 4.149 7.318 -6.951 1.00 0.00 C ATOM 224 CG LYS A 17 3.396 8.391 -6.184 1.00 0.00 C ATOM 225 CD LYS A 17 3.510 9.746 -6.862 1.00 0.00 C ATOM 226 CE LYS A 17 4.766 10.484 -6.425 1.00 0.00 C ATOM 227 NZ LYS A 17 5.062 11.646 -7.308 1.00 0.00 N ATOM 0 H LYS A 17 1.831 6.490 -6.917 1.00 0.00 H new ATOM 0 HA LYS A 17 3.356 7.692 -8.913 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.306 6.459 -6.298 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.134 7.699 -7.219 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.346 8.111 -6.102 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.788 8.457 -5.169 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.523 9.613 -7.944 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.632 10.347 -6.625 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.646 10.830 -5.398 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.612 9.797 -6.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.925 12.122 -6.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.202 11.314 -8.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.266 12.314 -7.281 1.00 0.00 H new ATOM 241 N CYS A 18 4.583 4.722 -8.115 1.00 0.00 N ATOM 242 CA CYS A 18 5.349 3.594 -8.634 1.00 0.00 C ATOM 243 C CYS A 18 4.467 2.684 -9.483 1.00 0.00 C ATOM 244 O CYS A 18 4.906 2.156 -10.505 1.00 0.00 O ATOM 245 CB CYS A 18 5.965 2.797 -7.483 1.00 0.00 C ATOM 246 SG CYS A 18 4.743 2.016 -6.381 1.00 0.00 S ATOM 0 H CYS A 18 4.350 4.653 -7.124 1.00 0.00 H new ATOM 0 HA CYS A 18 6.148 3.987 -9.263 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.612 2.023 -7.896 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.598 3.461 -6.894 1.00 0.00 H new ATOM 251 N GLU A 19 3.222 2.505 -9.053 1.00 0.00 N ATOM 252 CA GLU A 19 2.279 1.658 -9.774 1.00 0.00 C ATOM 253 C GLU A 19 2.604 0.181 -9.564 1.00 0.00 C ATOM 254 O GLU A 19 2.619 -0.604 -10.512 1.00 0.00 O ATOM 255 CB GLU A 19 2.302 1.988 -11.268 1.00 0.00 C ATOM 256 CG GLU A 19 2.336 3.479 -11.561 1.00 0.00 C ATOM 257 CD GLU A 19 2.561 3.780 -13.030 1.00 0.00 C ATOM 258 OE1 GLU A 19 1.651 3.503 -13.839 1.00 0.00 O ATOM 259 OE2 GLU A 19 3.648 4.292 -13.370 1.00 0.00 O ATOM 0 H GLU A 19 2.843 2.935 -8.209 1.00 0.00 H new ATOM 0 HA GLU A 19 1.281 1.853 -9.381 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.174 1.517 -11.722 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.422 1.553 -11.741 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.396 3.930 -11.241 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.128 3.943 -10.973 1.00 0.00 H new ATOM 266 N LYS A 20 2.864 -0.189 -8.315 1.00 0.00 N ATOM 267 CA LYS A 20 3.187 -1.570 -7.977 1.00 0.00 C ATOM 268 C LYS A 20 2.010 -2.252 -7.287 1.00 0.00 C ATOM 269 O LYS A 20 1.360 -1.665 -6.421 1.00 0.00 O ATOM 270 CB LYS A 20 4.421 -1.620 -7.074 1.00 0.00 C ATOM 271 CG LYS A 20 5.730 -1.421 -7.819 1.00 0.00 C ATOM 272 CD LYS A 20 6.917 -1.897 -6.998 1.00 0.00 C ATOM 273 CE LYS A 20 7.227 -3.362 -7.264 1.00 0.00 C ATOM 274 NZ LYS A 20 6.489 -4.263 -6.335 1.00 0.00 N ATOM 0 H LYS A 20 2.857 0.449 -7.519 1.00 0.00 H new ATOM 0 HA LYS A 20 3.400 -2.104 -8.903 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.330 -0.852 -6.306 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.447 -2.582 -6.562 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.698 -1.964 -8.763 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.854 -0.366 -8.062 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.791 -1.290 -7.235 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.708 -1.755 -5.938 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.965 -3.608 -8.293 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.299 -3.531 -7.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.013 -5.155 -6.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.394 -3.803 -5.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.544 -4.461 -6.721 1.00 0.00 H new ATOM 288 N THR A 21 1.743 -3.495 -7.673 1.00 0.00 N ATOM 289 CA THR A 21 0.645 -4.257 -7.091 1.00 0.00 C ATOM 290 C THR A 21 1.023 -4.808 -5.721 1.00 0.00 C ATOM 291 O THR A 21 2.141 -5.283 -5.519 1.00 0.00 O ATOM 292 CB THR A 21 0.225 -5.425 -8.004 1.00 0.00 C ATOM 293 OG1 THR A 21 1.373 -6.202 -8.363 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.459 -4.911 -9.261 1.00 0.00 C ATOM 0 H THR A 21 2.272 -3.996 -8.387 1.00 0.00 H new ATOM 0 HA THR A 21 -0.194 -3.570 -6.984 1.00 0.00 H new ATOM 0 HB THR A 21 -0.480 -6.050 -7.456 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.098 -6.943 -8.942 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.746 -5.754 -9.890 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.348 -4.344 -8.985 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.227 -4.266 -9.810 1.00 0.00 H new ATOM 302 N PHE A 22 0.085 -4.741 -4.782 1.00 0.00 N ATOM 303 CA PHE A 22 0.321 -5.233 -3.430 1.00 0.00 C ATOM 304 C PHE A 22 -0.734 -6.262 -3.034 1.00 0.00 C ATOM 305 O PHE A 22 -1.671 -6.528 -3.787 1.00 0.00 O ATOM 306 CB PHE A 22 0.316 -4.072 -2.434 1.00 0.00 C ATOM 307 CG PHE A 22 1.450 -3.107 -2.632 1.00 0.00 C ATOM 308 CD1 PHE A 22 2.697 -3.361 -2.083 1.00 0.00 C ATOM 309 CD2 PHE A 22 1.269 -1.947 -3.367 1.00 0.00 C ATOM 310 CE1 PHE A 22 3.742 -2.475 -2.264 1.00 0.00 C ATOM 311 CE2 PHE A 22 2.311 -1.058 -3.552 1.00 0.00 C ATOM 312 CZ PHE A 22 3.549 -1.322 -2.999 1.00 0.00 C ATOM 0 H PHE A 22 -0.845 -4.351 -4.933 1.00 0.00 H new ATOM 0 HA PHE A 22 1.299 -5.715 -3.411 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.628 -3.534 -2.521 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.363 -4.472 -1.421 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.854 -4.261 -1.507 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.303 -1.735 -3.800 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.709 -2.684 -1.831 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.157 -0.158 -4.128 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.364 -0.628 -3.141 1.00 0.00 H new ATOM 322 N SER A 23 -0.574 -6.838 -1.847 1.00 0.00 N ATOM 323 CA SER A 23 -1.510 -7.841 -1.352 1.00 0.00 C ATOM 324 C SER A 23 -2.772 -7.183 -0.803 1.00 0.00 C ATOM 325 O SER A 23 -3.869 -7.388 -1.324 1.00 0.00 O ATOM 326 CB SER A 23 -0.850 -8.692 -0.264 1.00 0.00 C ATOM 327 OG SER A 23 0.304 -9.348 -0.760 1.00 0.00 O ATOM 0 H SER A 23 0.195 -6.628 -1.210 1.00 0.00 H new ATOM 0 HA SER A 23 -1.790 -8.484 -2.187 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.578 -8.060 0.581 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.561 -9.430 0.106 1.00 0.00 H new ATOM 0 HG SER A 23 0.708 -9.884 -0.046 1.00 0.00 H new ATOM 333 N CYS A 24 -2.608 -6.392 0.251 1.00 0.00 N ATOM 334 CA CYS A 24 -3.734 -5.704 0.873 1.00 0.00 C ATOM 335 C CYS A 24 -3.534 -4.192 0.835 1.00 0.00 C ATOM 336 O CYS A 24 -2.526 -3.701 0.328 1.00 0.00 O ATOM 337 CB CYS A 24 -3.911 -6.172 2.318 1.00 0.00 C ATOM 338 SG CYS A 24 -2.453 -5.920 3.358 1.00 0.00 S ATOM 0 H CYS A 24 -1.707 -6.211 0.693 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.634 -5.948 0.309 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.755 -5.642 2.760 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.165 -7.232 2.317 1.00 0.00 H new ATOM 0 HG CYS A 24 -2.700 -6.345 4.562 1.00 0.00 H new ATOM 344 N SER A 25 -4.503 -3.459 1.375 1.00 0.00 N ATOM 345 CA SER A 25 -4.436 -2.002 1.399 1.00 0.00 C ATOM 346 C SER A 25 -3.346 -1.524 2.353 1.00 0.00 C ATOM 347 O SER A 25 -2.536 -0.663 2.008 1.00 0.00 O ATOM 348 CB SER A 25 -5.787 -1.416 1.815 1.00 0.00 C ATOM 349 OG SER A 25 -5.812 -0.011 1.627 1.00 0.00 O ATOM 0 H SER A 25 -5.343 -3.850 1.801 1.00 0.00 H new ATOM 0 HA SER A 25 -4.192 -1.657 0.394 1.00 0.00 H new ATOM 0 HB2 SER A 25 -6.583 -1.879 1.232 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.982 -1.650 2.862 1.00 0.00 H new ATOM 0 HG SER A 25 -6.686 0.340 1.898 1.00 0.00 H new ATOM 355 N LYS A 26 -3.331 -2.089 3.555 1.00 0.00 N ATOM 356 CA LYS A 26 -2.341 -1.723 4.561 1.00 0.00 C ATOM 357 C LYS A 26 -0.969 -1.521 3.925 1.00 0.00 C ATOM 358 O LYS A 26 -0.371 -0.451 4.043 1.00 0.00 O ATOM 359 CB LYS A 26 -2.259 -2.802 5.643 1.00 0.00 C ATOM 360 CG LYS A 26 -1.316 -2.453 6.781 1.00 0.00 C ATOM 361 CD LYS A 26 0.098 -2.935 6.501 1.00 0.00 C ATOM 362 CE LYS A 26 0.880 -3.145 7.788 1.00 0.00 C ATOM 363 NZ LYS A 26 0.364 -4.303 8.569 1.00 0.00 N ATOM 0 H LYS A 26 -3.994 -2.803 3.857 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.653 -0.784 5.017 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.256 -2.974 6.049 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.934 -3.737 5.187 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.310 -1.374 6.932 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.678 -2.902 7.706 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.061 -3.869 5.940 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.614 -2.207 5.875 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.932 -3.306 7.551 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.825 -2.243 8.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.100 -4.636 9.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.474 -4.010 9.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.105 -5.072 7.919 1.00 0.00 H new ATOM 377 N TYR A 27 -0.477 -2.554 3.251 1.00 0.00 N ATOM 378 CA TYR A 27 0.825 -2.490 2.597 1.00 0.00 C ATOM 379 C TYR A 27 0.917 -1.271 1.685 1.00 0.00 C ATOM 380 O TYR A 27 1.956 -0.614 1.609 1.00 0.00 O ATOM 381 CB TYR A 27 1.077 -3.765 1.790 1.00 0.00 C ATOM 382 CG TYR A 27 1.764 -4.856 2.580 1.00 0.00 C ATOM 383 CD1 TYR A 27 1.082 -5.566 3.560 1.00 0.00 C ATOM 384 CD2 TYR A 27 3.096 -5.176 2.346 1.00 0.00 C ATOM 385 CE1 TYR A 27 1.706 -6.563 4.285 1.00 0.00 C ATOM 386 CE2 TYR A 27 3.728 -6.173 3.065 1.00 0.00 C ATOM 387 CZ TYR A 27 3.028 -6.863 4.034 1.00 0.00 C ATOM 388 OH TYR A 27 3.653 -7.856 4.753 1.00 0.00 O ATOM 0 H TYR A 27 -0.960 -3.446 3.143 1.00 0.00 H new ATOM 0 HA TYR A 27 1.588 -2.401 3.370 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.125 -4.143 1.417 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.686 -3.520 0.920 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.046 -5.335 3.759 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.647 -4.637 1.590 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.161 -7.104 5.044 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.763 -6.411 2.870 1.00 0.00 H new ATOM 0 HH TYR A 27 4.582 -7.942 4.452 1.00 0.00 H new ATOM 398 N LEU A 28 -0.178 -0.973 0.993 1.00 0.00 N ATOM 399 CA LEU A 28 -0.223 0.168 0.086 1.00 0.00 C ATOM 400 C LEU A 28 -0.220 1.481 0.861 1.00 0.00 C ATOM 401 O LEU A 28 0.390 2.464 0.438 1.00 0.00 O ATOM 402 CB LEU A 28 -1.466 0.089 -0.802 1.00 0.00 C ATOM 403 CG LEU A 28 -1.667 1.247 -1.780 1.00 0.00 C ATOM 404 CD1 LEU A 28 -0.448 1.409 -2.674 1.00 0.00 C ATOM 405 CD2 LEU A 28 -2.919 1.028 -2.617 1.00 0.00 C ATOM 0 H LEU A 28 -1.046 -1.506 1.043 1.00 0.00 H new ATOM 0 HA LEU A 28 0.668 0.137 -0.542 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.422 -0.839 -1.373 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.344 0.026 -0.159 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.795 2.164 -1.205 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.610 2.238 -3.363 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.429 1.614 -2.060 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.288 0.492 -3.241 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.046 1.862 -3.307 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.821 0.101 -3.182 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.788 0.964 -1.962 1.00 0.00 H new ATOM 417 N THR A 29 -0.905 1.491 2.001 1.00 0.00 N ATOM 418 CA THR A 29 -0.981 2.683 2.837 1.00 0.00 C ATOM 419 C THR A 29 0.397 3.080 3.354 1.00 0.00 C ATOM 420 O THR A 29 0.891 4.167 3.058 1.00 0.00 O ATOM 421 CB THR A 29 -1.925 2.469 4.035 1.00 0.00 C ATOM 422 OG1 THR A 29 -3.209 2.035 3.575 1.00 0.00 O ATOM 423 CG2 THR A 29 -2.076 3.751 4.840 1.00 0.00 C ATOM 0 H THR A 29 -1.415 0.687 2.366 1.00 0.00 H new ATOM 0 HA THR A 29 -1.376 3.484 2.212 1.00 0.00 H new ATOM 0 HB THR A 29 -1.492 1.703 4.679 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.803 1.899 4.343 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.747 3.576 5.681 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.101 4.063 5.213 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.489 4.534 4.204 1.00 0.00 H new ATOM 431 N GLN A 30 1.012 2.191 4.128 1.00 0.00 N ATOM 432 CA GLN A 30 2.334 2.450 4.687 1.00 0.00 C ATOM 433 C GLN A 30 3.353 2.701 3.580 1.00 0.00 C ATOM 434 O GLN A 30 4.235 3.550 3.715 1.00 0.00 O ATOM 435 CB GLN A 30 2.784 1.274 5.554 1.00 0.00 C ATOM 436 CG GLN A 30 2.376 1.402 7.013 1.00 0.00 C ATOM 437 CD GLN A 30 3.293 0.635 7.945 1.00 0.00 C ATOM 438 OE1 GLN A 30 4.512 0.635 7.774 1.00 0.00 O ATOM 439 NE2 GLN A 30 2.710 -0.025 8.939 1.00 0.00 N ATOM 0 H GLN A 30 0.616 1.286 4.382 1.00 0.00 H new ATOM 0 HA GLN A 30 2.270 3.344 5.307 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.366 0.353 5.148 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.869 1.184 5.495 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.376 2.455 7.295 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.355 1.039 7.134 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.696 0.002 9.044 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.276 -0.559 9.598 1.00 0.00 H new ATOM 448 N HIS A 31 3.226 1.956 2.486 1.00 0.00 N ATOM 449 CA HIS A 31 4.137 2.098 1.355 1.00 0.00 C ATOM 450 C HIS A 31 4.018 3.486 0.733 1.00 0.00 C ATOM 451 O HIS A 31 4.998 4.225 0.652 1.00 0.00 O ATOM 452 CB HIS A 31 3.847 1.027 0.303 1.00 0.00 C ATOM 453 CG HIS A 31 4.366 1.370 -1.059 1.00 0.00 C ATOM 454 ND1 HIS A 31 5.484 0.779 -1.610 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.912 2.249 -1.984 1.00 0.00 C ATOM 456 CE1 HIS A 31 5.696 1.281 -2.813 1.00 0.00 C ATOM 457 NE2 HIS A 31 4.757 2.174 -3.065 1.00 0.00 N ATOM 0 H HIS A 31 2.502 1.249 2.359 1.00 0.00 H new ATOM 0 HA HIS A 31 5.156 1.970 1.721 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.289 0.084 0.625 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.770 0.870 0.244 1.00 0.00 H new ATOM 0 HD1 HIS A 31 6.057 0.066 -1.159 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.047 2.889 -1.890 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.502 1.007 -3.478 1.00 0.00 H new ATOM 465 N GLU A 32 2.811 3.830 0.293 1.00 0.00 N ATOM 466 CA GLU A 32 2.566 5.129 -0.324 1.00 0.00 C ATOM 467 C GLU A 32 3.437 6.207 0.314 1.00 0.00 C ATOM 468 O GLU A 32 3.854 7.157 -0.349 1.00 0.00 O ATOM 469 CB GLU A 32 1.090 5.509 -0.196 1.00 0.00 C ATOM 470 CG GLU A 32 0.212 4.913 -1.283 1.00 0.00 C ATOM 471 CD GLU A 32 0.110 5.806 -2.505 1.00 0.00 C ATOM 472 OE1 GLU A 32 1.140 6.004 -3.183 1.00 0.00 O ATOM 473 OE2 GLU A 32 -1.000 6.306 -2.783 1.00 0.00 O ATOM 0 H GLU A 32 1.989 3.229 0.352 1.00 0.00 H new ATOM 0 HA GLU A 32 2.824 5.055 -1.380 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.722 5.182 0.777 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.999 6.595 -0.222 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.613 3.944 -1.578 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.786 4.736 -0.882 1.00 0.00 H new ATOM 480 N ARG A 33 3.708 6.053 1.606 1.00 0.00 N ATOM 481 CA ARG A 33 4.528 7.014 2.335 1.00 0.00 C ATOM 482 C ARG A 33 5.850 7.259 1.613 1.00 0.00 C ATOM 483 O ARG A 33 6.239 8.404 1.383 1.00 0.00 O ATOM 484 CB ARG A 33 4.795 6.515 3.756 1.00 0.00 C ATOM 485 CG ARG A 33 3.551 6.462 4.627 1.00 0.00 C ATOM 486 CD ARG A 33 3.904 6.501 6.106 1.00 0.00 C ATOM 487 NE ARG A 33 2.720 6.391 6.954 1.00 0.00 N ATOM 488 CZ ARG A 33 2.665 6.845 8.201 1.00 0.00 C ATOM 489 NH1 ARG A 33 3.721 7.438 8.742 1.00 0.00 N ATOM 490 NH2 ARG A 33 1.552 6.708 8.910 1.00 0.00 N ATOM 0 H ARG A 33 3.372 5.272 2.170 1.00 0.00 H new ATOM 0 HA ARG A 33 3.981 7.956 2.385 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.235 5.519 3.705 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.531 7.166 4.228 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.900 7.302 4.385 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.992 5.552 4.409 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.592 5.687 6.336 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.425 7.432 6.330 1.00 0.00 H new ATOM 0 HE ARG A 33 1.890 5.941 6.568 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.578 7.546 8.200 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.676 7.786 9.700 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.737 6.254 8.498 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.511 7.057 9.868 1.00 0.00 H new ATOM 504 N ILE A 34 6.534 6.176 1.260 1.00 0.00 N ATOM 505 CA ILE A 34 7.811 6.274 0.564 1.00 0.00 C ATOM 506 C ILE A 34 7.786 7.386 -0.479 1.00 0.00 C ATOM 507 O ILE A 34 8.827 7.934 -0.844 1.00 0.00 O ATOM 508 CB ILE A 34 8.180 4.947 -0.125 1.00 0.00 C ATOM 509 CG1 ILE A 34 7.263 4.699 -1.325 1.00 0.00 C ATOM 510 CG2 ILE A 34 8.091 3.794 0.863 1.00 0.00 C ATOM 511 CD1 ILE A 34 7.926 3.925 -2.442 1.00 0.00 C ATOM 0 H ILE A 34 6.226 5.221 1.444 1.00 0.00 H new ATOM 0 HA ILE A 34 8.564 6.504 1.318 1.00 0.00 H new ATOM 0 HB ILE A 34 9.207 5.014 -0.483 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.380 4.154 -0.991 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.918 5.658 -1.713 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.355 2.863 0.361 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.780 3.969 1.689 1.00 0.00 H new ATOM 0 HG23 ILE A 34 7.074 3.723 1.248 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.218 3.786 -3.259 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.793 4.478 -2.803 1.00 0.00 H new ATOM 0 HD13 ILE A 34 8.246 2.952 -2.070 1.00 0.00 H new ATOM 523 N HIS A 35 6.589 7.717 -0.954 1.00 0.00 N ATOM 524 CA HIS A 35 6.427 8.766 -1.954 1.00 0.00 C ATOM 525 C HIS A 35 6.155 10.112 -1.289 1.00 0.00 C ATOM 526 O HIS A 35 5.005 10.532 -1.160 1.00 0.00 O ATOM 527 CB HIS A 35 5.286 8.417 -2.910 1.00 0.00 C ATOM 528 CG HIS A 35 5.431 7.069 -3.548 1.00 0.00 C ATOM 529 ND1 HIS A 35 6.575 6.665 -4.204 1.00 0.00 N ATOM 530 CD2 HIS A 35 4.568 6.029 -3.625 1.00 0.00 C ATOM 531 CE1 HIS A 35 6.408 5.437 -4.659 1.00 0.00 C ATOM 532 NE2 HIS A 35 5.199 5.027 -4.321 1.00 0.00 N ATOM 0 H HIS A 35 5.718 7.274 -0.662 1.00 0.00 H new ATOM 0 HA HIS A 35 7.355 8.841 -2.520 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.343 8.453 -2.365 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.232 9.176 -3.691 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.418 7.227 -4.320 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.569 5.994 -3.215 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.137 4.865 -5.214 1.00 0.00 H new ATOM 540 N THR A 36 7.222 10.785 -0.868 1.00 0.00 N ATOM 541 CA THR A 36 7.098 12.083 -0.216 1.00 0.00 C ATOM 542 C THR A 36 8.286 12.979 -0.545 1.00 0.00 C ATOM 543 O THR A 36 9.439 12.556 -0.454 1.00 0.00 O ATOM 544 CB THR A 36 6.990 11.934 1.314 1.00 0.00 C ATOM 545 OG1 THR A 36 7.847 10.879 1.765 1.00 0.00 O ATOM 546 CG2 THR A 36 5.556 11.642 1.729 1.00 0.00 C ATOM 0 H THR A 36 8.181 10.453 -0.967 1.00 0.00 H new ATOM 0 HA THR A 36 6.185 12.542 -0.595 1.00 0.00 H new ATOM 0 HB THR A 36 7.300 12.874 1.772 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.385 10.020 1.672 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.504 11.541 2.813 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.911 12.461 1.410 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.224 10.715 1.262 1.00 0.00 H new ATOM 554 N ARG A 37 7.998 14.219 -0.926 1.00 0.00 N ATOM 555 CA ARG A 37 9.044 15.175 -1.269 1.00 0.00 C ATOM 556 C ARG A 37 9.006 16.381 -0.335 1.00 0.00 C ATOM 557 O ARG A 37 7.962 17.006 -0.153 1.00 0.00 O ATOM 558 CB ARG A 37 8.887 15.636 -2.720 1.00 0.00 C ATOM 559 CG ARG A 37 9.854 16.740 -3.116 1.00 0.00 C ATOM 560 CD ARG A 37 11.157 16.172 -3.656 1.00 0.00 C ATOM 561 NE ARG A 37 10.982 15.550 -4.966 1.00 0.00 N ATOM 562 CZ ARG A 37 11.992 15.153 -5.732 1.00 0.00 C ATOM 563 NH1 ARG A 37 13.242 15.312 -5.321 1.00 0.00 N ATOM 564 NH2 ARG A 37 11.752 14.595 -6.911 1.00 0.00 N ATOM 0 H ARG A 37 7.049 14.585 -1.005 1.00 0.00 H new ATOM 0 HA ARG A 37 10.007 14.678 -1.154 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.033 14.782 -3.382 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.866 15.987 -2.873 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.392 17.376 -3.871 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.061 17.371 -2.252 1.00 0.00 H new ATOM 0 HD2 ARG A 37 11.897 16.969 -3.729 1.00 0.00 H new ATOM 0 HD3 ARG A 37 11.550 15.436 -2.955 1.00 0.00 H new ATOM 0 HE ARG A 37 10.032 15.413 -5.312 1.00 0.00 H new ATOM 0 HH11 ARG A 37 13.430 15.740 -4.415 1.00 0.00 H new ATOM 0 HH12 ARG A 37 14.016 15.006 -5.911 1.00 0.00 H new ATOM 0 HH21 ARG A 37 10.791 14.470 -7.230 1.00 0.00 H new ATOM 0 HH22 ARG A 37 12.528 14.290 -7.499 1.00 0.00 H new ATOM 578 N GLY A 38 10.153 16.702 0.256 1.00 0.00 N ATOM 579 CA GLY A 38 10.229 17.830 1.165 1.00 0.00 C ATOM 580 C GLY A 38 10.927 17.482 2.464 1.00 0.00 C ATOM 581 O GLY A 38 11.608 16.461 2.558 1.00 0.00 O ATOM 0 H GLY A 38 11.031 16.201 0.121 1.00 0.00 H new ATOM 0 HA2 GLY A 38 10.760 18.649 0.679 1.00 0.00 H new ATOM 0 HA3 GLY A 38 9.222 18.187 1.382 1.00 0.00 H new ATOM 585 N VAL A 39 10.760 18.334 3.471 1.00 0.00 N ATOM 586 CA VAL A 39 11.380 18.112 4.772 1.00 0.00 C ATOM 587 C VAL A 39 10.890 16.812 5.399 1.00 0.00 C ATOM 588 O VAL A 39 9.728 16.435 5.247 1.00 0.00 O ATOM 589 CB VAL A 39 11.091 19.276 5.738 1.00 0.00 C ATOM 590 CG1 VAL A 39 11.709 20.566 5.220 1.00 0.00 C ATOM 591 CG2 VAL A 39 9.592 19.438 5.943 1.00 0.00 C ATOM 0 H VAL A 39 10.200 19.185 3.411 1.00 0.00 H new ATOM 0 HA VAL A 39 12.455 18.048 4.604 1.00 0.00 H new ATOM 0 HB VAL A 39 11.544 19.046 6.702 1.00 0.00 H new ATOM 0 HG11 VAL A 39 11.494 21.377 5.916 1.00 0.00 H new ATOM 0 HG12 VAL A 39 12.788 20.442 5.129 1.00 0.00 H new ATOM 0 HG13 VAL A 39 11.288 20.805 4.243 1.00 0.00 H new ATOM 0 HG21 VAL A 39 9.406 20.265 6.628 1.00 0.00 H new ATOM 0 HG22 VAL A 39 9.114 19.646 4.986 1.00 0.00 H new ATOM 0 HG23 VAL A 39 9.181 18.520 6.362 1.00 0.00 H new ATOM 601 N LYS A 40 11.784 16.129 6.106 1.00 0.00 N ATOM 602 CA LYS A 40 11.444 14.870 6.759 1.00 0.00 C ATOM 603 C LYS A 40 11.000 15.108 8.199 1.00 0.00 C ATOM 604 O LYS A 40 10.029 14.512 8.666 1.00 0.00 O ATOM 605 CB LYS A 40 12.642 13.918 6.734 1.00 0.00 C ATOM 606 CG LYS A 40 13.045 13.486 5.335 1.00 0.00 C ATOM 607 CD LYS A 40 14.065 14.435 4.730 1.00 0.00 C ATOM 608 CE LYS A 40 15.451 14.212 5.316 1.00 0.00 C ATOM 609 NZ LYS A 40 16.096 12.989 4.765 1.00 0.00 N ATOM 0 H LYS A 40 12.750 16.426 6.242 1.00 0.00 H new ATOM 0 HA LYS A 40 10.617 14.417 6.212 1.00 0.00 H new ATOM 0 HB2 LYS A 40 13.492 14.403 7.214 1.00 0.00 H new ATOM 0 HB3 LYS A 40 12.405 13.033 7.325 1.00 0.00 H new ATOM 0 HG2 LYS A 40 13.460 12.479 5.370 1.00 0.00 H new ATOM 0 HG3 LYS A 40 12.162 13.445 4.697 1.00 0.00 H new ATOM 0 HD2 LYS A 40 14.099 14.294 3.650 1.00 0.00 H new ATOM 0 HD3 LYS A 40 13.755 15.465 4.907 1.00 0.00 H new ATOM 0 HE2 LYS A 40 16.078 15.079 5.106 1.00 0.00 H new ATOM 0 HE3 LYS A 40 15.377 14.127 6.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 17.075 12.927 5.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 15.566 12.149 5.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 16.098 13.036 3.726 1.00 0.00 H new ATOM 623 N SER A 41 11.717 15.982 8.898 1.00 0.00 N ATOM 624 CA SER A 41 11.398 16.296 10.286 1.00 0.00 C ATOM 625 C SER A 41 10.880 17.725 10.415 1.00 0.00 C ATOM 626 O SER A 41 11.623 18.686 10.221 1.00 0.00 O ATOM 627 CB SER A 41 12.633 16.107 11.170 1.00 0.00 C ATOM 628 OG SER A 41 12.265 15.912 12.525 1.00 0.00 O ATOM 0 H SER A 41 12.523 16.485 8.526 1.00 0.00 H new ATOM 0 HA SER A 41 10.615 15.614 10.616 1.00 0.00 H new ATOM 0 HB2 SER A 41 13.208 15.250 10.819 1.00 0.00 H new ATOM 0 HB3 SER A 41 13.280 16.980 11.088 1.00 0.00 H new ATOM 0 HG SER A 41 13.071 15.792 13.069 1.00 0.00 H new ATOM 634 N GLY A 42 9.598 17.856 10.743 1.00 0.00 N ATOM 635 CA GLY A 42 9.001 19.170 10.892 1.00 0.00 C ATOM 636 C GLY A 42 9.289 19.788 12.245 1.00 0.00 C ATOM 637 O GLY A 42 10.248 19.423 12.927 1.00 0.00 O ATOM 0 H GLY A 42 8.963 17.075 10.908 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.377 19.827 10.108 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.923 19.093 10.753 1.00 0.00 H new ATOM 641 N PRO A 43 8.447 20.749 12.653 1.00 0.00 N ATOM 642 CA PRO A 43 8.596 21.440 13.937 1.00 0.00 C ATOM 643 C PRO A 43 8.290 20.532 15.123 1.00 0.00 C ATOM 644 O PRO A 43 7.506 19.590 15.010 1.00 0.00 O ATOM 645 CB PRO A 43 7.570 22.573 13.852 1.00 0.00 C ATOM 646 CG PRO A 43 6.544 22.083 12.889 1.00 0.00 C ATOM 647 CD PRO A 43 7.284 21.234 11.892 1.00 0.00 C ATOM 0 HA PRO A 43 9.618 21.783 14.098 1.00 0.00 H new ATOM 0 HB2 PRO A 43 7.130 22.783 14.827 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.030 23.498 13.504 1.00 0.00 H new ATOM 0 HG2 PRO A 43 5.774 21.504 13.400 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.042 22.916 12.396 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.668 20.410 11.531 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.588 21.812 11.019 1.00 0.00 H new ATOM 655 N SER A 44 8.913 20.822 16.261 1.00 0.00 N ATOM 656 CA SER A 44 8.709 20.029 17.468 1.00 0.00 C ATOM 657 C SER A 44 7.474 20.504 18.228 1.00 0.00 C ATOM 658 O SER A 44 7.491 20.619 19.453 1.00 0.00 O ATOM 659 CB SER A 44 9.940 20.111 18.372 1.00 0.00 C ATOM 660 OG SER A 44 10.108 21.420 18.888 1.00 0.00 O ATOM 0 H SER A 44 9.563 21.600 16.372 1.00 0.00 H new ATOM 0 HA SER A 44 8.555 18.992 17.170 1.00 0.00 H new ATOM 0 HB2 SER A 44 9.839 19.403 19.194 1.00 0.00 H new ATOM 0 HB3 SER A 44 10.828 19.822 17.810 1.00 0.00 H new ATOM 0 HG SER A 44 10.901 21.445 19.464 1.00 0.00 H new ATOM 666 N SER A 45 6.402 20.779 17.490 1.00 0.00 N ATOM 667 CA SER A 45 5.159 21.245 18.093 1.00 0.00 C ATOM 668 C SER A 45 4.363 20.077 18.668 1.00 0.00 C ATOM 669 O SER A 45 4.007 20.075 19.845 1.00 0.00 O ATOM 670 CB SER A 45 4.315 21.992 17.058 1.00 0.00 C ATOM 671 OG SER A 45 3.037 22.313 17.578 1.00 0.00 O ATOM 0 H SER A 45 6.370 20.687 16.475 1.00 0.00 H new ATOM 0 HA SER A 45 5.411 21.926 18.906 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.828 22.905 16.756 1.00 0.00 H new ATOM 0 HB3 SER A 45 4.204 21.379 16.164 1.00 0.00 H new ATOM 0 HG SER A 45 2.518 22.791 16.898 1.00 0.00 H new ATOM 677 N GLY A 46 4.087 19.085 17.827 1.00 0.00 N ATOM 678 CA GLY A 46 3.335 17.925 18.268 1.00 0.00 C ATOM 679 C GLY A 46 2.138 17.639 17.384 1.00 0.00 C ATOM 680 O GLY A 46 1.104 18.286 17.547 1.00 0.00 O ATOM 0 H GLY A 46 4.371 19.064 16.848 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.990 17.054 18.280 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.997 18.083 19.292 1.00 0.00 H new TER 684 GLY A 46 HETATM 685 ZN ZN A 201 4.134 3.415 -4.604 1.00 0.00 ZN