USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 442 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 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 46 THR OG1 : rot 78:sc= 0.0834 USER MOD Set 2.1: A 41 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 3.1: A 31 HIS : no HD1:sc= -3.48 X(o=-6.5,f=-6.7!) USER MOD Set 3.2: A 38 SER OG : rot -169:sc= -3! USER MOD Set 4.1: A 32 CYS SG : rot 144:sc= -1.27! USER MOD Set 4.2: A 35 CYS SG : rot 56:sc= 0.408 USER MOD Set 4.3: A 48 HIS : no HE2:sc= 0.0308 X(o=-1.7,f=-1.9) USER MOD Set 4.4: A 54 HIS : no HE2:sc= -0.882 K(o=-1.7,f=-4.1) USER MOD Set 5.1: A 4 CYS SG : rot 138:sc= 0.0764 USER MOD Set 5.2: A 7 CYS SG : rot 120:sc= 0.3 USER MOD Set 5.3: A 20 HIS : no HE2:sc= -2.99! X(o=-2.5!,f=-2.5) USER MOD Set 5.4: A 24 HIS : no HE2:sc= 0.0826 K(o=-2.5,f=-4.7) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -164:sc= -0.0124 (180deg=-0.345) USER MOD Single : A 13 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.176) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0886) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -100:sc= 0.247 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.822 K(o=-0.82,f=-1.4) USER MOD Single : A 40 LYS NZ :NH3+ -115:sc=-0.00532 (180deg=-0.213) USER MOD Single : A 47 LYS NZ :NH3+ -146:sc= -0.302 (180deg=-1.35!) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot -100:sc= -0.687! USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 125:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N TYR A 2 -11.004 -2.300 -9.521 1.00 0.00 N ATOM 26 CA TYR A 2 -12.136 -1.686 -8.780 1.00 0.00 C ATOM 27 C TYR A 2 -13.437 -2.430 -9.062 1.00 0.00 C ATOM 28 O TYR A 2 -14.355 -1.876 -9.636 1.00 0.00 O ATOM 29 CB TYR A 2 -12.300 -0.242 -9.255 1.00 0.00 C ATOM 30 CG TYR A 2 -10.996 0.523 -9.039 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.695 1.050 -7.801 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.113 0.713 -10.081 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.528 1.762 -7.608 1.00 0.00 C ATOM 34 CE2 TYR A 2 -8.947 1.424 -9.890 1.00 0.00 C ATOM 35 CZ TYR A 2 -8.644 1.954 -8.651 1.00 0.00 C ATOM 36 OH TYR A 2 -7.478 2.665 -8.459 1.00 0.00 O ATOM 0 HA TYR A 2 -11.923 -1.733 -7.712 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -12.572 -0.225 -10.310 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.111 0.241 -8.709 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.377 0.905 -6.976 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -10.336 0.302 -11.054 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.305 2.172 -6.634 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.266 1.568 -10.715 1.00 0.00 H new ATOM 0 HH TYR A 2 -6.975 2.701 -9.299 1.00 0.00 H new ATOM 46 N ILE A 3 -13.490 -3.671 -8.649 1.00 0.00 N ATOM 47 CA ILE A 3 -14.720 -4.477 -8.879 1.00 0.00 C ATOM 48 C ILE A 3 -15.152 -5.166 -7.588 1.00 0.00 C ATOM 49 O ILE A 3 -14.509 -6.093 -7.137 1.00 0.00 O ATOM 50 CB ILE A 3 -14.401 -5.547 -9.927 1.00 0.00 C ATOM 51 CG1 ILE A 3 -13.679 -4.912 -11.110 1.00 0.00 C ATOM 52 CG2 ILE A 3 -15.722 -6.152 -10.427 1.00 0.00 C ATOM 53 CD1 ILE A 3 -13.444 -5.976 -12.186 1.00 0.00 C ATOM 0 H ILE A 3 -12.736 -4.157 -8.164 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.525 -3.825 -9.218 1.00 0.00 H new ATOM 0 HB ILE A 3 -13.768 -6.315 -9.483 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -14.272 -4.092 -11.516 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -12.728 -4.488 -10.786 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -15.512 -6.917 -11.175 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -16.257 -6.600 -9.590 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.336 -5.369 -10.872 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -12.928 -5.527 -13.035 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -12.835 -6.781 -11.775 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -14.402 -6.378 -12.515 1.00 0.00 H new ATOM 65 N CYS A 4 -16.238 -4.708 -7.008 1.00 0.00 N ATOM 66 CA CYS A 4 -16.695 -5.345 -5.751 1.00 0.00 C ATOM 67 C CYS A 4 -16.898 -6.838 -5.940 1.00 0.00 C ATOM 68 O CYS A 4 -17.676 -7.263 -6.769 1.00 0.00 O ATOM 69 CB CYS A 4 -18.026 -4.736 -5.311 1.00 0.00 C ATOM 70 SG CYS A 4 -18.959 -5.677 -4.087 1.00 0.00 S ATOM 0 H CYS A 4 -16.811 -3.936 -7.349 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.928 -5.174 -4.996 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.832 -3.743 -4.906 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.652 -4.604 -6.193 1.00 0.00 H new ATOM 0 HG CYS A 4 -19.454 -4.865 -3.201 1.00 0.00 H new ATOM 75 N GLU A 5 -16.205 -7.602 -5.154 1.00 0.00 N ATOM 76 CA GLU A 5 -16.332 -9.071 -5.262 1.00 0.00 C ATOM 77 C GLU A 5 -17.683 -9.562 -4.744 1.00 0.00 C ATOM 78 O GLU A 5 -18.043 -10.705 -4.943 1.00 0.00 O ATOM 79 CB GLU A 5 -15.223 -9.716 -4.416 1.00 0.00 C ATOM 80 CG GLU A 5 -13.896 -9.008 -4.699 1.00 0.00 C ATOM 81 CD GLU A 5 -12.762 -9.764 -4.005 1.00 0.00 C ATOM 82 OE1 GLU A 5 -12.769 -9.749 -2.786 1.00 0.00 O ATOM 83 OE2 GLU A 5 -11.954 -10.315 -4.735 1.00 0.00 O ATOM 0 H GLU A 5 -15.555 -7.271 -4.441 1.00 0.00 H new ATOM 0 HA GLU A 5 -16.248 -9.347 -6.313 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -15.469 -9.643 -3.357 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.140 -10.777 -4.652 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.716 -8.964 -5.773 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -13.936 -7.979 -4.341 1.00 0.00 H new ATOM 90 N GLU A 6 -18.411 -8.694 -4.090 1.00 0.00 N ATOM 91 CA GLU A 6 -19.727 -9.106 -3.562 1.00 0.00 C ATOM 92 C GLU A 6 -20.842 -8.817 -4.565 1.00 0.00 C ATOM 93 O GLU A 6 -21.404 -9.723 -5.148 1.00 0.00 O ATOM 94 CB GLU A 6 -19.993 -8.320 -2.264 1.00 0.00 C ATOM 95 CG GLU A 6 -21.031 -9.067 -1.421 1.00 0.00 C ATOM 96 CD GLU A 6 -22.377 -9.062 -2.148 1.00 0.00 C ATOM 97 OE1 GLU A 6 -23.102 -8.104 -1.940 1.00 0.00 O ATOM 98 OE2 GLU A 6 -22.604 -10.018 -2.873 1.00 0.00 O ATOM 0 H GLU A 6 -18.146 -7.727 -3.904 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.714 -10.180 -3.374 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -19.067 -8.202 -1.701 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -20.352 -7.318 -2.499 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -20.704 -10.092 -1.246 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -21.131 -8.593 -0.444 1.00 0.00 H new ATOM 105 N CYS A 7 -21.143 -7.561 -4.749 1.00 0.00 N ATOM 106 CA CYS A 7 -22.217 -7.201 -5.710 1.00 0.00 C ATOM 107 C CYS A 7 -21.740 -7.344 -7.147 1.00 0.00 C ATOM 108 O CYS A 7 -22.469 -7.807 -8.002 1.00 0.00 O ATOM 109 CB CYS A 7 -22.608 -5.734 -5.498 1.00 0.00 C ATOM 110 SG CYS A 7 -22.701 -5.125 -3.818 1.00 0.00 S ATOM 0 H CYS A 7 -20.694 -6.775 -4.278 1.00 0.00 H new ATOM 0 HA CYS A 7 -23.060 -7.870 -5.538 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.891 -5.116 -6.038 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.580 -5.577 -5.965 1.00 0.00 H new ATOM 0 HG CYS A 7 -21.861 -4.145 -3.665 1.00 0.00 H new ATOM 115 N GLY A 8 -20.517 -6.940 -7.385 1.00 0.00 N ATOM 116 CA GLY A 8 -19.964 -7.038 -8.762 1.00 0.00 C ATOM 117 C GLY A 8 -19.981 -5.659 -9.428 1.00 0.00 C ATOM 118 O GLY A 8 -19.867 -5.550 -10.633 1.00 0.00 O ATOM 0 H GLY A 8 -19.884 -6.549 -6.687 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -18.945 -7.423 -8.728 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -20.551 -7.743 -9.350 1.00 0.00 H new ATOM 122 N ILE A 9 -20.124 -4.628 -8.627 1.00 0.00 N ATOM 123 CA ILE A 9 -20.149 -3.265 -9.203 1.00 0.00 C ATOM 124 C ILE A 9 -18.826 -2.950 -9.881 1.00 0.00 C ATOM 125 O ILE A 9 -17.790 -3.410 -9.448 1.00 0.00 O ATOM 126 CB ILE A 9 -20.404 -2.246 -8.075 1.00 0.00 C ATOM 127 CG1 ILE A 9 -21.100 -1.017 -8.645 1.00 0.00 C ATOM 128 CG2 ILE A 9 -19.059 -1.792 -7.466 1.00 0.00 C ATOM 129 CD1 ILE A 9 -22.613 -1.235 -8.615 1.00 0.00 C ATOM 0 H ILE A 9 -20.223 -4.680 -7.613 1.00 0.00 H new ATOM 0 HA ILE A 9 -20.944 -3.207 -9.946 1.00 0.00 H new ATOM 0 HB ILE A 9 -21.024 -2.717 -7.313 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.837 -0.133 -8.064 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -20.767 -0.837 -9.667 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.245 -1.072 -6.669 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.534 -2.656 -7.059 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.448 -1.327 -8.240 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -23.115 -0.357 -9.022 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.867 -2.109 -9.215 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -22.937 -1.394 -7.587 1.00 0.00 H new ATOM 141 N ARG A 10 -18.889 -2.181 -10.939 1.00 0.00 N ATOM 142 CA ARG A 10 -17.645 -1.821 -11.665 1.00 0.00 C ATOM 143 C ARG A 10 -17.437 -0.312 -11.671 1.00 0.00 C ATOM 144 O ARG A 10 -18.044 0.396 -12.451 1.00 0.00 O ATOM 145 CB ARG A 10 -17.792 -2.305 -13.111 1.00 0.00 C ATOM 146 CG ARG A 10 -16.410 -2.371 -13.776 1.00 0.00 C ATOM 147 CD ARG A 10 -16.525 -3.128 -15.097 1.00 0.00 C ATOM 148 NE ARG A 10 -17.350 -2.326 -16.045 1.00 0.00 N ATOM 149 CZ ARG A 10 -17.119 -2.413 -17.327 1.00 0.00 C ATOM 150 NH1 ARG A 10 -16.881 -3.586 -17.846 1.00 0.00 N ATOM 151 NH2 ARG A 10 -17.134 -1.323 -18.045 1.00 0.00 N ATOM 0 H ARG A 10 -19.748 -1.791 -11.326 1.00 0.00 H new ATOM 0 HA ARG A 10 -16.790 -2.285 -11.173 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.263 -3.288 -13.130 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -18.442 -1.629 -13.667 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -16.029 -1.365 -13.951 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -15.700 -2.871 -13.117 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -15.535 -3.306 -15.517 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -16.982 -4.104 -14.933 1.00 0.00 H new ATOM 0 HE ARG A 10 -18.088 -1.715 -15.695 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -16.878 -4.415 -17.252 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -16.698 -3.674 -18.846 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -17.324 -0.424 -17.603 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -16.956 -1.371 -19.048 1.00 0.00 H new ATOM 178 N LYS A 12 -14.482 2.078 -12.206 1.00 0.00 N ATOM 179 CA LYS A 12 -13.064 2.350 -12.553 1.00 0.00 C ATOM 180 C LYS A 12 -12.451 3.446 -11.679 1.00 0.00 C ATOM 181 O LYS A 12 -11.249 3.495 -11.510 1.00 0.00 O ATOM 182 CB LYS A 12 -13.010 2.813 -14.016 1.00 0.00 C ATOM 183 CG LYS A 12 -13.690 1.770 -14.904 1.00 0.00 C ATOM 184 CD LYS A 12 -13.571 2.206 -16.365 1.00 0.00 C ATOM 185 CE LYS A 12 -14.452 1.305 -17.233 1.00 0.00 C ATOM 186 NZ LYS A 12 -14.084 -0.125 -17.041 1.00 0.00 N ATOM 0 HA LYS A 12 -12.495 1.435 -12.391 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -13.507 3.777 -14.122 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.975 2.952 -14.327 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.224 0.795 -14.763 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.739 1.666 -14.627 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.877 3.247 -16.472 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -12.533 2.144 -16.692 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -15.501 1.455 -16.976 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -14.339 1.578 -18.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -14.485 -0.694 -17.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.048 -0.220 -17.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -14.461 -0.461 -16.132 1.00 0.00 H new ATOM 200 N LYS A 13 -13.275 4.305 -11.137 1.00 0.00 N ATOM 201 CA LYS A 13 -12.722 5.393 -10.280 1.00 0.00 C ATOM 202 C LYS A 13 -12.692 4.979 -8.783 1.00 0.00 C ATOM 203 O LYS A 13 -13.594 4.308 -8.320 1.00 0.00 O ATOM 204 CB LYS A 13 -13.640 6.617 -10.425 1.00 0.00 C ATOM 205 CG LYS A 13 -13.407 7.259 -11.795 1.00 0.00 C ATOM 206 CD LYS A 13 -14.239 8.538 -11.897 1.00 0.00 C ATOM 207 CE LYS A 13 -14.565 8.805 -13.367 1.00 0.00 C ATOM 208 NZ LYS A 13 -13.314 8.925 -14.166 1.00 0.00 N ATOM 0 H LYS A 13 -14.289 4.301 -11.248 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.701 5.608 -10.597 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.683 6.319 -10.322 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -13.435 7.337 -9.633 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.349 7.487 -11.928 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -13.686 6.565 -12.588 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -15.158 8.436 -11.320 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.689 9.379 -11.475 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -15.179 7.996 -13.762 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -15.149 9.721 -13.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -13.531 9.351 -15.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.634 9.527 -13.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.901 7.981 -14.309 1.00 0.00 H new ATOM 222 N PRO A 14 -11.649 5.388 -8.039 1.00 0.00 N ATOM 223 CA PRO A 14 -11.548 5.041 -6.615 1.00 0.00 C ATOM 224 C PRO A 14 -12.706 5.630 -5.816 1.00 0.00 C ATOM 225 O PRO A 14 -13.508 4.908 -5.271 1.00 0.00 O ATOM 226 CB PRO A 14 -10.230 5.687 -6.137 1.00 0.00 C ATOM 227 CG PRO A 14 -9.658 6.508 -7.324 1.00 0.00 C ATOM 228 CD PRO A 14 -10.518 6.187 -8.555 1.00 0.00 C ATOM 0 HA PRO A 14 -11.575 3.960 -6.474 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.408 6.331 -5.276 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.520 4.922 -5.822 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.686 7.575 -7.103 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.615 6.247 -7.505 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.868 7.099 -9.039 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.949 5.629 -9.299 1.00 0.00 H new ATOM 236 N SER A 15 -12.763 6.937 -5.764 1.00 0.00 N ATOM 237 CA SER A 15 -13.860 7.604 -5.006 1.00 0.00 C ATOM 238 C SER A 15 -15.179 6.858 -5.170 1.00 0.00 C ATOM 239 O SER A 15 -15.927 6.697 -4.224 1.00 0.00 O ATOM 240 CB SER A 15 -14.029 9.026 -5.557 1.00 0.00 C ATOM 241 OG SER A 15 -13.857 8.878 -6.958 1.00 0.00 O ATOM 0 H SER A 15 -12.099 7.568 -6.213 1.00 0.00 H new ATOM 0 HA SER A 15 -13.600 7.615 -3.948 1.00 0.00 H new ATOM 0 HB2 SER A 15 -15.012 9.432 -5.317 1.00 0.00 H new ATOM 0 HB3 SER A 15 -13.290 9.707 -5.135 1.00 0.00 H new ATOM 0 HG SER A 15 -13.952 9.751 -7.393 1.00 0.00 H new ATOM 247 N MET A 16 -15.434 6.402 -6.365 1.00 0.00 N ATOM 248 CA MET A 16 -16.695 5.667 -6.604 1.00 0.00 C ATOM 249 C MET A 16 -16.654 4.299 -5.923 1.00 0.00 C ATOM 250 O MET A 16 -17.511 3.982 -5.120 1.00 0.00 O ATOM 251 CB MET A 16 -16.865 5.485 -8.117 1.00 0.00 C ATOM 252 CG MET A 16 -17.408 6.784 -8.718 1.00 0.00 C ATOM 253 SD MET A 16 -19.053 7.320 -8.188 1.00 0.00 S ATOM 254 CE MET A 16 -19.895 7.069 -9.771 1.00 0.00 C ATOM 0 H MET A 16 -14.826 6.508 -7.177 1.00 0.00 H new ATOM 0 HA MET A 16 -17.532 6.230 -6.191 1.00 0.00 H new ATOM 0 HB2 MET A 16 -15.910 5.229 -8.575 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.548 4.661 -8.323 1.00 0.00 H new ATOM 0 HG2 MET A 16 -16.703 7.583 -8.488 1.00 0.00 H new ATOM 0 HG3 MET A 16 -17.422 6.674 -9.802 1.00 0.00 H new ATOM 0 HE1 MET A 16 -20.945 7.343 -9.672 1.00 0.00 H new ATOM 0 HE2 MET A 16 -19.428 7.691 -10.534 1.00 0.00 H new ATOM 0 HE3 MET A 16 -19.820 6.021 -10.061 1.00 0.00 H new ATOM 264 N LEU A 17 -15.662 3.508 -6.250 1.00 0.00 N ATOM 265 CA LEU A 17 -15.573 2.165 -5.614 1.00 0.00 C ATOM 266 C LEU A 17 -15.315 2.355 -4.123 1.00 0.00 C ATOM 267 O LEU A 17 -16.076 1.896 -3.296 1.00 0.00 O ATOM 268 CB LEU A 17 -14.389 1.390 -6.263 1.00 0.00 C ATOM 269 CG LEU A 17 -14.430 -0.153 -5.956 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.647 -0.417 -4.469 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.553 -0.852 -6.739 1.00 0.00 C ATOM 0 H LEU A 17 -14.924 3.731 -6.918 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.496 1.604 -5.756 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.409 1.542 -7.342 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.448 1.803 -5.900 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.465 -0.555 -6.264 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.670 -1.492 -4.290 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.832 0.028 -3.898 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.593 0.024 -4.156 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.553 -1.916 -6.504 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.514 -0.419 -6.461 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.390 -0.717 -7.808 1.00 0.00 H new ATOM 283 N LYS A 18 -14.233 3.033 -3.818 1.00 0.00 N ATOM 284 CA LYS A 18 -13.881 3.282 -2.389 1.00 0.00 C ATOM 285 C LYS A 18 -15.135 3.483 -1.546 1.00 0.00 C ATOM 286 O LYS A 18 -15.272 2.916 -0.485 1.00 0.00 O ATOM 287 CB LYS A 18 -13.032 4.560 -2.318 1.00 0.00 C ATOM 288 CG LYS A 18 -11.639 4.274 -2.884 1.00 0.00 C ATOM 289 CD LYS A 18 -10.618 4.294 -1.743 1.00 0.00 C ATOM 290 CE LYS A 18 -9.227 4.006 -2.312 1.00 0.00 C ATOM 291 NZ LYS A 18 -9.100 2.567 -2.677 1.00 0.00 N ATOM 0 H LYS A 18 -13.581 3.423 -4.499 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.335 2.421 -2.002 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -13.510 5.360 -2.884 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.955 4.902 -1.286 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.628 3.304 -3.381 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.378 5.020 -3.635 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.628 5.264 -1.246 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.879 3.549 -0.992 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.051 4.627 -3.190 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.466 4.270 -1.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.105 2.348 -2.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.427 1.978 -1.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.680 2.370 -3.518 1.00 0.00 H new ATOM 305 N LYS A 19 -16.028 4.296 -2.026 1.00 0.00 N ATOM 306 CA LYS A 19 -17.262 4.528 -1.259 1.00 0.00 C ATOM 307 C LYS A 19 -18.139 3.280 -1.291 1.00 0.00 C ATOM 308 O LYS A 19 -18.709 2.882 -0.288 1.00 0.00 O ATOM 309 CB LYS A 19 -18.027 5.691 -1.907 1.00 0.00 C ATOM 310 CG LYS A 19 -19.222 6.060 -1.023 1.00 0.00 C ATOM 311 CD LYS A 19 -19.965 7.241 -1.652 1.00 0.00 C ATOM 312 CE LYS A 19 -19.375 8.548 -1.119 1.00 0.00 C ATOM 313 NZ LYS A 19 -20.021 8.925 0.172 1.00 0.00 N ATOM 0 H LYS A 19 -15.953 4.802 -2.908 1.00 0.00 H new ATOM 0 HA LYS A 19 -17.011 4.762 -0.225 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.370 6.552 -2.029 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.369 5.408 -2.902 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -19.892 5.206 -0.921 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -18.882 6.321 -0.021 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -19.877 7.205 -2.738 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -21.028 7.185 -1.416 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -18.300 8.437 -0.976 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -19.519 9.344 -1.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -19.609 9.814 0.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -21.043 9.051 0.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -19.862 8.173 0.872 1.00 0.00 H new ATOM 327 N HIS A 20 -18.209 2.668 -2.445 1.00 0.00 N ATOM 328 CA HIS A 20 -19.039 1.450 -2.575 1.00 0.00 C ATOM 329 C HIS A 20 -18.588 0.377 -1.599 1.00 0.00 C ATOM 330 O HIS A 20 -19.388 -0.178 -0.872 1.00 0.00 O ATOM 331 CB HIS A 20 -18.880 0.890 -3.996 1.00 0.00 C ATOM 332 CG HIS A 20 -19.671 -0.399 -4.105 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.747 -0.561 -4.772 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.429 -1.609 -3.495 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.194 -1.750 -4.627 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.410 -2.444 -3.836 1.00 0.00 N ATOM 0 H HIS A 20 -17.727 2.963 -3.295 1.00 0.00 H new ATOM 0 HA HIS A 20 -20.075 1.717 -2.365 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.236 1.614 -4.729 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.828 0.707 -4.214 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.190 0.159 -5.343 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.592 -1.841 -2.853 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -22.092 -2.130 -5.091 1.00 0.00 H new ATOM 344 N ILE A 21 -17.312 0.099 -1.596 1.00 0.00 N ATOM 345 CA ILE A 21 -16.815 -0.943 -0.665 1.00 0.00 C ATOM 346 C ILE A 21 -17.047 -0.541 0.788 1.00 0.00 C ATOM 347 O ILE A 21 -17.203 -1.386 1.648 1.00 0.00 O ATOM 348 CB ILE A 21 -15.315 -1.182 -0.912 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.971 -2.630 -0.570 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.482 -0.270 0.005 1.00 0.00 C ATOM 351 CD1 ILE A 21 -15.210 -3.521 -1.794 1.00 0.00 C ATOM 0 H ILE A 21 -16.608 0.541 -2.187 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.368 -1.863 -0.852 1.00 0.00 H new ATOM 0 HB ILE A 21 -15.093 -0.969 -1.958 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.930 -2.702 -0.254 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.582 -2.972 0.265 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.421 -0.444 -0.175 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.719 0.773 -0.206 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.714 -0.491 1.047 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -14.963 -4.553 -1.546 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -16.257 -3.459 -2.090 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -14.580 -3.185 -2.617 1.00 0.00 H new ATOM 363 N ARG A 22 -17.074 0.741 1.041 1.00 0.00 N ATOM 364 CA ARG A 22 -17.295 1.195 2.435 1.00 0.00 C ATOM 365 C ARG A 22 -18.746 0.995 2.844 1.00 0.00 C ATOM 366 O ARG A 22 -19.055 0.965 4.007 1.00 0.00 O ATOM 367 CB ARG A 22 -16.954 2.690 2.526 1.00 0.00 C ATOM 368 CG ARG A 22 -15.438 2.855 2.646 1.00 0.00 C ATOM 369 CD ARG A 22 -15.101 4.346 2.724 1.00 0.00 C ATOM 370 NE ARG A 22 -15.377 4.833 4.105 1.00 0.00 N ATOM 371 CZ ARG A 22 -15.638 6.097 4.299 1.00 0.00 C ATOM 372 NH1 ARG A 22 -15.277 6.961 3.390 1.00 0.00 N ATOM 373 NH2 ARG A 22 -16.248 6.454 5.396 1.00 0.00 N ATOM 0 H ARG A 22 -16.954 1.481 0.349 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.660 0.612 3.102 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.320 3.213 1.642 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.450 3.136 3.388 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.073 2.340 3.535 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.941 2.402 1.788 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.054 4.509 2.469 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.696 4.905 2.002 1.00 0.00 H new ATOM 0 HE ARG A 22 -15.362 4.184 4.892 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -14.800 6.644 2.546 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -15.472 7.953 3.523 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -16.513 5.750 6.085 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -16.460 7.437 5.565 1.00 0.00 H new ATOM 387 N THR A 23 -19.616 0.864 1.888 1.00 0.00 N ATOM 388 CA THR A 23 -21.041 0.667 2.254 1.00 0.00 C ATOM 389 C THR A 23 -21.288 -0.758 2.757 1.00 0.00 C ATOM 390 O THR A 23 -22.332 -1.047 3.307 1.00 0.00 O ATOM 391 CB THR A 23 -21.913 0.922 1.018 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.555 2.213 0.568 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.402 1.047 1.406 1.00 0.00 C ATOM 0 H THR A 23 -19.410 0.884 0.889 1.00 0.00 H new ATOM 0 HA THR A 23 -21.295 1.364 3.053 1.00 0.00 H new ATOM 0 HB THR A 23 -21.774 0.115 0.298 1.00 0.00 H new ATOM 0 HG1 THR A 23 -22.080 2.439 -0.228 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.997 1.227 0.511 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.733 0.124 1.882 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.529 1.878 2.100 1.00 0.00 H new ATOM 401 N HIS A 24 -20.326 -1.626 2.560 1.00 0.00 N ATOM 402 CA HIS A 24 -20.509 -3.030 3.030 1.00 0.00 C ATOM 403 C HIS A 24 -20.107 -3.158 4.493 1.00 0.00 C ATOM 404 O HIS A 24 -20.056 -4.248 5.030 1.00 0.00 O ATOM 405 CB HIS A 24 -19.601 -3.961 2.207 1.00 0.00 C ATOM 406 CG HIS A 24 -20.254 -4.276 0.862 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.367 -4.893 0.693 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.808 -3.986 -0.412 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.637 -5.003 -0.557 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.698 -4.453 -1.276 1.00 0.00 N ATOM 0 H HIS A 24 -19.437 -1.426 2.102 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.558 -3.301 2.911 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.632 -3.489 2.048 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.419 -4.884 2.757 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.955 -5.247 1.447 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.893 -3.469 -0.661 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.518 -5.483 -0.957 1.00 0.00 H new ATOM 418 N THR A 25 -19.828 -2.043 5.116 1.00 0.00 N ATOM 419 CA THR A 25 -19.429 -2.088 6.537 1.00 0.00 C ATOM 420 C THR A 25 -20.632 -1.857 7.433 1.00 0.00 C ATOM 421 O THR A 25 -21.439 -2.741 7.644 1.00 0.00 O ATOM 422 CB THR A 25 -18.419 -0.962 6.771 1.00 0.00 C ATOM 423 OG1 THR A 25 -18.970 0.164 6.146 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.112 -1.230 6.011 1.00 0.00 C ATOM 0 H THR A 25 -19.861 -1.113 4.698 1.00 0.00 H new ATOM 0 HA THR A 25 -19.001 -3.063 6.770 1.00 0.00 H new ATOM 0 HB THR A 25 -18.222 -0.858 7.838 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.549 0.290 5.270 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.411 -0.415 6.194 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.676 -2.168 6.356 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.319 -1.297 4.943 1.00 0.00 H new ATOM 432 N ASP A 26 -20.727 -0.670 7.943 1.00 0.00 N ATOM 433 CA ASP A 26 -21.861 -0.338 8.829 1.00 0.00 C ATOM 434 C ASP A 26 -22.077 1.158 8.831 1.00 0.00 C ATOM 435 O ASP A 26 -22.529 1.733 9.801 1.00 0.00 O ATOM 436 CB ASP A 26 -21.525 -0.802 10.253 1.00 0.00 C ATOM 437 CG ASP A 26 -21.268 -2.311 10.245 1.00 0.00 C ATOM 438 OD1 ASP A 26 -20.119 -2.664 10.037 1.00 0.00 O ATOM 439 OD2 ASP A 26 -22.236 -3.025 10.448 1.00 0.00 O ATOM 0 H ASP A 26 -20.064 0.088 7.783 1.00 0.00 H new ATOM 0 HA ASP A 26 -22.765 -0.834 8.476 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -20.646 -0.274 10.622 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.347 -0.565 10.929 1.00 0.00 H new ATOM 444 N VAL A 27 -21.743 1.756 7.728 1.00 0.00 N ATOM 445 CA VAL A 27 -21.905 3.222 7.603 1.00 0.00 C ATOM 446 C VAL A 27 -23.226 3.581 6.908 1.00 0.00 C ATOM 447 O VAL A 27 -23.268 4.398 6.013 1.00 0.00 O ATOM 448 CB VAL A 27 -20.712 3.739 6.782 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.642 2.973 5.462 1.00 0.00 C ATOM 450 CG2 VAL A 27 -20.877 5.237 6.505 1.00 0.00 C ATOM 0 H VAL A 27 -21.363 1.289 6.905 1.00 0.00 H new ATOM 0 HA VAL A 27 -21.932 3.682 8.591 1.00 0.00 H new ATOM 0 HB VAL A 27 -19.791 3.585 7.344 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -19.798 3.335 4.875 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.513 1.910 5.665 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.565 3.127 4.903 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.028 5.595 5.923 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -21.797 5.404 5.945 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -20.924 5.779 7.450 1.00 0.00 H new ATOM 460 N ARG A 28 -24.277 2.940 7.346 1.00 0.00 N ATOM 461 CA ARG A 28 -25.623 3.195 6.761 1.00 0.00 C ATOM 462 C ARG A 28 -26.567 3.772 7.846 1.00 0.00 C ATOM 463 O ARG A 28 -27.278 3.031 8.492 1.00 0.00 O ATOM 464 CB ARG A 28 -26.196 1.843 6.308 1.00 0.00 C ATOM 465 CG ARG A 28 -25.484 1.382 5.037 1.00 0.00 C ATOM 466 CD ARG A 28 -25.161 -0.107 5.162 1.00 0.00 C ATOM 467 NE ARG A 28 -24.702 -0.617 3.838 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.176 -1.746 3.389 1.00 0.00 C ATOM 469 NH1 ARG A 28 -24.566 -2.856 3.703 1.00 0.00 N ATOM 470 NH2 ARG A 28 -26.245 -1.728 2.639 1.00 0.00 N ATOM 0 H ARG A 28 -24.259 2.244 8.091 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.542 3.899 5.933 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.070 1.101 7.097 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.267 1.934 6.124 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.115 1.559 4.166 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.569 1.955 4.889 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -24.388 -0.263 5.914 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -26.042 -0.657 5.492 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.024 -0.088 3.289 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -23.733 -2.831 4.291 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -24.923 -3.748 3.361 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -26.695 -0.841 2.413 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -26.630 -2.601 2.279 1.00 0.00 H new ATOM 484 N PRO A 29 -26.549 5.090 8.038 1.00 0.00 N ATOM 485 CA PRO A 29 -27.409 5.725 9.049 1.00 0.00 C ATOM 486 C PRO A 29 -28.902 5.549 8.759 1.00 0.00 C ATOM 487 O PRO A 29 -29.698 5.483 9.672 1.00 0.00 O ATOM 488 CB PRO A 29 -27.044 7.222 8.995 1.00 0.00 C ATOM 489 CG PRO A 29 -25.892 7.383 7.963 1.00 0.00 C ATOM 490 CD PRO A 29 -25.680 6.018 7.295 1.00 0.00 C ATOM 0 HA PRO A 29 -27.244 5.270 10.026 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -27.908 7.817 8.701 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -26.732 7.577 9.977 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.146 8.139 7.220 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -24.978 7.715 8.456 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -25.948 6.050 6.239 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -24.636 5.710 7.350 1.00 0.00 H new ATOM 498 N TYR A 30 -29.259 5.485 7.504 1.00 0.00 N ATOM 499 CA TYR A 30 -30.703 5.314 7.172 1.00 0.00 C ATOM 500 C TYR A 30 -31.209 3.950 7.647 1.00 0.00 C ATOM 501 O TYR A 30 -31.416 3.052 6.857 1.00 0.00 O ATOM 502 CB TYR A 30 -30.868 5.406 5.644 1.00 0.00 C ATOM 503 CG TYR A 30 -30.526 6.826 5.178 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.316 7.894 5.552 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.426 7.057 4.378 1.00 0.00 C ATOM 506 CE1 TYR A 30 -31.010 9.173 5.132 1.00 0.00 C ATOM 507 CE2 TYR A 30 -29.120 8.336 3.959 1.00 0.00 C ATOM 508 CZ TYR A 30 -29.909 9.403 4.332 1.00 0.00 C ATOM 509 OH TYR A 30 -29.602 10.682 3.913 1.00 0.00 O ATOM 0 H TYR A 30 -28.626 5.543 6.707 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.279 6.093 7.671 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.216 4.684 5.153 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -31.891 5.156 5.362 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.180 7.728 6.178 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.799 6.230 4.077 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -31.637 10.000 5.432 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -28.255 8.502 3.334 1.00 0.00 H new ATOM 0 HH TYR A 30 -28.794 10.660 3.358 1.00 0.00 H new ATOM 519 N HIS A 31 -31.402 3.827 8.938 1.00 0.00 N ATOM 520 CA HIS A 31 -31.894 2.535 9.495 1.00 0.00 C ATOM 521 C HIS A 31 -33.416 2.502 9.540 1.00 0.00 C ATOM 522 O HIS A 31 -34.046 3.477 9.899 1.00 0.00 O ATOM 523 CB HIS A 31 -31.377 2.405 10.940 1.00 0.00 C ATOM 524 CG HIS A 31 -29.952 1.848 10.941 1.00 0.00 C ATOM 525 ND1 HIS A 31 -29.647 0.652 11.166 1.00 0.00 N ATOM 526 CD2 HIS A 31 -28.751 2.494 10.719 1.00 0.00 C ATOM 527 CE1 HIS A 31 -28.389 0.477 11.109 1.00 0.00 C ATOM 528 NE2 HIS A 31 -27.735 1.601 10.829 1.00 0.00 N ATOM 0 H HIS A 31 -31.240 4.564 9.625 1.00 0.00 H new ATOM 0 HA HIS A 31 -31.538 1.723 8.861 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -31.395 3.379 11.430 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.033 1.748 11.511 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -28.638 3.544 10.493 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.906 -0.476 11.270 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -26.732 1.752 10.724 1.00 0.00 H new ATOM 536 N CYS A 32 -33.989 1.382 9.179 1.00 0.00 N ATOM 537 CA CYS A 32 -35.463 1.296 9.207 1.00 0.00 C ATOM 538 C CYS A 32 -35.966 1.461 10.639 1.00 0.00 C ATOM 539 O CYS A 32 -35.370 0.953 11.568 1.00 0.00 O ATOM 540 CB CYS A 32 -35.900 -0.090 8.701 1.00 0.00 C ATOM 541 SG CYS A 32 -37.566 -0.624 9.182 1.00 0.00 S ATOM 0 H CYS A 32 -33.501 0.540 8.872 1.00 0.00 H new ATOM 0 HA CYS A 32 -35.875 2.083 8.575 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -35.839 -0.093 7.613 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.185 -0.829 9.062 1.00 0.00 H new ATOM 0 HG CYS A 32 -38.104 -1.297 8.209 1.00 0.00 H new ATOM 546 N THR A 33 -37.050 2.169 10.798 1.00 0.00 N ATOM 547 CA THR A 33 -37.589 2.366 12.166 1.00 0.00 C ATOM 548 C THR A 33 -38.054 1.039 12.758 1.00 0.00 C ATOM 549 O THR A 33 -38.123 0.880 13.961 1.00 0.00 O ATOM 550 CB THR A 33 -38.789 3.314 12.081 1.00 0.00 C ATOM 551 OG1 THR A 33 -38.253 4.562 11.686 1.00 0.00 O ATOM 552 CG2 THR A 33 -39.382 3.570 13.473 1.00 0.00 C ATOM 0 H THR A 33 -37.578 2.614 10.047 1.00 0.00 H new ATOM 0 HA THR A 33 -36.807 2.780 12.802 1.00 0.00 H new ATOM 0 HB THR A 33 -39.544 2.895 11.416 1.00 0.00 H new ATOM 0 HG1 THR A 33 -38.976 5.219 11.611 1.00 0.00 H new ATOM 0 HG21 THR A 33 -40.233 4.246 13.387 1.00 0.00 H new ATOM 0 HG22 THR A 33 -39.711 2.626 13.908 1.00 0.00 H new ATOM 0 HG23 THR A 33 -38.624 4.020 14.114 1.00 0.00 H new ATOM 560 N TYR A 34 -38.361 0.110 11.893 1.00 0.00 N ATOM 561 CA TYR A 34 -38.823 -1.220 12.368 1.00 0.00 C ATOM 562 C TYR A 34 -37.682 -2.241 12.351 1.00 0.00 C ATOM 563 O TYR A 34 -37.141 -2.586 13.383 1.00 0.00 O ATOM 564 CB TYR A 34 -39.941 -1.710 11.427 1.00 0.00 C ATOM 565 CG TYR A 34 -41.004 -0.615 11.271 1.00 0.00 C ATOM 566 CD1 TYR A 34 -40.749 0.513 10.514 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.237 -0.745 11.879 1.00 0.00 C ATOM 568 CE1 TYR A 34 -41.710 1.491 10.367 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.198 0.237 11.730 1.00 0.00 C ATOM 570 CZ TYR A 34 -42.942 1.361 10.974 1.00 0.00 C ATOM 571 OH TYR A 34 -43.902 2.341 10.826 1.00 0.00 O ATOM 0 H TYR A 34 -38.311 0.217 10.880 1.00 0.00 H new ATOM 0 HA TYR A 34 -39.183 -1.122 13.392 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -39.523 -1.966 10.453 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -40.395 -2.616 11.827 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -39.789 0.629 10.033 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -42.452 -1.620 12.475 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -41.496 2.366 9.772 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.159 0.123 12.210 1.00 0.00 H new ATOM 0 HH TYR A 34 -44.709 2.086 11.320 1.00 0.00 H new ATOM 581 N CYS A 35 -37.336 -2.706 11.177 1.00 0.00 N ATOM 582 CA CYS A 35 -36.235 -3.701 11.078 1.00 0.00 C ATOM 583 C CYS A 35 -34.922 -3.127 11.573 1.00 0.00 C ATOM 584 O CYS A 35 -34.891 -2.146 12.288 1.00 0.00 O ATOM 585 CB CYS A 35 -36.037 -4.077 9.603 1.00 0.00 C ATOM 586 SG CYS A 35 -37.495 -4.382 8.599 1.00 0.00 S ATOM 0 H CYS A 35 -37.767 -2.440 10.291 1.00 0.00 H new ATOM 0 HA CYS A 35 -36.508 -4.562 11.687 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -35.469 -3.277 9.129 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.416 -4.972 9.569 1.00 0.00 H new ATOM 0 HG CYS A 35 -38.274 -3.342 8.637 1.00 0.00 H new ATOM 591 N ASN A 36 -33.858 -3.770 11.168 1.00 0.00 N ATOM 592 CA ASN A 36 -32.507 -3.320 11.573 1.00 0.00 C ATOM 593 C ASN A 36 -31.681 -3.023 10.330 1.00 0.00 C ATOM 594 O ASN A 36 -30.580 -2.515 10.411 1.00 0.00 O ATOM 595 CB ASN A 36 -31.832 -4.455 12.361 1.00 0.00 C ATOM 596 CG ASN A 36 -30.315 -4.256 12.339 1.00 0.00 C ATOM 597 OD1 ASN A 36 -29.625 -4.753 11.471 1.00 0.00 O ATOM 598 ND2 ASN A 36 -29.758 -3.533 13.273 1.00 0.00 N ATOM 0 H ASN A 36 -33.875 -4.595 10.568 1.00 0.00 H new ATOM 0 HA ASN A 36 -32.580 -2.422 12.186 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -32.194 -4.464 13.389 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.090 -5.420 11.924 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -28.748 -3.388 13.272 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -30.333 -3.113 14.004 1.00 0.00 H new ATOM 605 N PHE A 37 -32.240 -3.343 9.189 1.00 0.00 N ATOM 606 CA PHE A 37 -31.514 -3.092 7.928 1.00 0.00 C ATOM 607 C PHE A 37 -31.390 -1.603 7.682 1.00 0.00 C ATOM 608 O PHE A 37 -32.227 -0.832 8.109 1.00 0.00 O ATOM 609 CB PHE A 37 -32.309 -3.727 6.780 1.00 0.00 C ATOM 610 CG PHE A 37 -31.342 -4.138 5.668 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.390 -5.117 5.890 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.406 -3.533 4.428 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.516 -5.483 4.885 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.532 -3.900 3.424 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.588 -4.875 3.654 1.00 0.00 C ATOM 0 H PHE A 37 -33.163 -3.765 9.087 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.514 -3.522 7.989 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -32.859 -4.596 7.140 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.045 -3.020 6.396 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -30.330 -5.598 6.855 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -32.145 -2.767 4.242 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -28.775 -6.248 5.066 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.589 -3.422 2.457 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.905 -5.162 2.868 1.00 0.00 H new ATOM 625 N SER A 38 -30.347 -1.219 7.001 1.00 0.00 N ATOM 626 CA SER A 38 -30.159 0.220 6.725 1.00 0.00 C ATOM 627 C SER A 38 -29.556 0.443 5.352 1.00 0.00 C ATOM 628 O SER A 38 -29.139 -0.488 4.692 1.00 0.00 O ATOM 629 CB SER A 38 -29.205 0.780 7.778 1.00 0.00 C ATOM 630 OG SER A 38 -29.281 2.186 7.602 1.00 0.00 O ATOM 0 H SER A 38 -29.626 -1.837 6.629 1.00 0.00 H new ATOM 0 HA SER A 38 -31.128 0.718 6.757 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.506 0.487 8.784 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.189 0.414 7.630 1.00 0.00 H new ATOM 0 HG SER A 38 -28.571 2.619 8.120 1.00 0.00 H new ATOM 636 N PHE A 39 -29.525 1.684 4.951 1.00 0.00 N ATOM 637 CA PHE A 39 -28.962 2.021 3.631 1.00 0.00 C ATOM 638 C PHE A 39 -28.043 3.234 3.738 1.00 0.00 C ATOM 639 O PHE A 39 -28.050 3.933 4.731 1.00 0.00 O ATOM 640 CB PHE A 39 -30.140 2.354 2.717 1.00 0.00 C ATOM 641 CG PHE A 39 -31.256 1.339 2.981 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.124 1.515 4.045 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.395 0.219 2.180 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.112 0.586 4.303 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.386 -0.708 2.441 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.243 -0.523 3.502 1.00 0.00 C ATOM 0 H PHE A 39 -29.870 2.478 5.491 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.377 1.188 3.241 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.495 3.367 2.909 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.832 2.317 1.672 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.028 2.385 4.678 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.725 0.069 1.346 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.784 0.731 5.136 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.488 -1.579 1.811 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.017 -1.248 3.705 1.00 0.00 H new ATOM 656 N LYS A 40 -27.260 3.453 2.727 1.00 0.00 N ATOM 657 CA LYS A 40 -26.339 4.614 2.760 1.00 0.00 C ATOM 658 C LYS A 40 -27.028 5.846 2.196 1.00 0.00 C ATOM 659 O LYS A 40 -26.654 6.962 2.502 1.00 0.00 O ATOM 660 CB LYS A 40 -25.114 4.267 1.886 1.00 0.00 C ATOM 661 CG LYS A 40 -24.103 5.437 1.863 1.00 0.00 C ATOM 662 CD LYS A 40 -23.484 5.618 3.253 1.00 0.00 C ATOM 663 CE LYS A 40 -22.184 6.416 3.120 1.00 0.00 C ATOM 664 NZ LYS A 40 -21.020 5.499 2.968 1.00 0.00 N ATOM 0 H LYS A 40 -27.217 2.882 1.883 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.038 4.825 3.786 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.629 3.370 2.272 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.439 4.042 0.870 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.321 5.239 1.130 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.603 6.355 1.556 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.180 6.139 3.910 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.285 4.647 3.706 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.245 7.081 2.258 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -22.046 7.046 3.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -20.393 5.594 3.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -21.358 4.518 2.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -20.495 5.744 2.104 1.00 0.00 H new ATOM 678 N THR A 41 -28.033 5.615 1.390 1.00 0.00 N ATOM 679 CA THR A 41 -28.775 6.749 0.783 1.00 0.00 C ATOM 680 C THR A 41 -30.242 6.723 1.172 1.00 0.00 C ATOM 681 O THR A 41 -30.775 5.698 1.548 1.00 0.00 O ATOM 682 CB THR A 41 -28.672 6.618 -0.736 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.619 5.627 -1.088 1.00 0.00 O ATOM 684 CG2 THR A 41 -27.315 6.015 -1.139 1.00 0.00 C ATOM 0 H THR A 41 -28.368 4.688 1.129 1.00 0.00 H new ATOM 0 HA THR A 41 -28.344 7.685 1.138 1.00 0.00 H new ATOM 0 HB THR A 41 -28.813 7.592 -1.204 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.607 5.493 -2.059 1.00 0.00 H new ATOM 0 HG21 THR A 41 -27.262 5.930 -2.224 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.511 6.661 -0.786 1.00 0.00 H new ATOM 0 HG23 THR A 41 -27.209 5.026 -0.692 1.00 0.00 H new ATOM 692 N LYS A 42 -30.870 7.861 1.073 1.00 0.00 N ATOM 693 CA LYS A 42 -32.298 7.938 1.426 1.00 0.00 C ATOM 694 C LYS A 42 -33.151 7.309 0.333 1.00 0.00 C ATOM 695 O LYS A 42 -34.314 7.023 0.534 1.00 0.00 O ATOM 696 CB LYS A 42 -32.679 9.418 1.570 1.00 0.00 C ATOM 697 CG LYS A 42 -34.145 9.522 1.997 1.00 0.00 C ATOM 698 CD LYS A 42 -34.980 10.014 0.812 1.00 0.00 C ATOM 699 CE LYS A 42 -36.445 10.122 1.239 1.00 0.00 C ATOM 700 NZ LYS A 42 -37.284 10.599 0.104 1.00 0.00 N ATOM 0 H LYS A 42 -30.449 8.736 0.762 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.472 7.400 2.358 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -32.038 9.901 2.308 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -32.525 9.939 0.625 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.508 8.551 2.335 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -34.244 10.209 2.837 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -34.615 10.983 0.472 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -34.883 9.325 -0.027 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -36.803 9.151 1.581 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -36.535 10.809 2.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -38.276 10.667 0.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -36.952 11.535 -0.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -37.211 9.928 -0.687 1.00 0.00 H new ATOM 714 N GLY A 43 -32.554 7.105 -0.811 1.00 0.00 N ATOM 715 CA GLY A 43 -33.318 6.492 -1.934 1.00 0.00 C ATOM 716 C GLY A 43 -33.737 5.066 -1.571 1.00 0.00 C ATOM 717 O GLY A 43 -34.906 4.790 -1.376 1.00 0.00 O ATOM 0 H GLY A 43 -31.581 7.334 -1.015 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -34.200 7.093 -2.154 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.706 6.481 -2.836 1.00 0.00 H new ATOM 721 N ASN A 44 -32.775 4.190 -1.490 1.00 0.00 N ATOM 722 CA ASN A 44 -33.099 2.787 -1.144 1.00 0.00 C ATOM 723 C ASN A 44 -33.986 2.723 0.096 1.00 0.00 C ATOM 724 O ASN A 44 -34.816 1.846 0.222 1.00 0.00 O ATOM 725 CB ASN A 44 -31.788 2.042 -0.855 1.00 0.00 C ATOM 726 CG ASN A 44 -31.134 1.632 -2.176 1.00 0.00 C ATOM 727 OD1 ASN A 44 -31.586 0.725 -2.849 1.00 0.00 O ATOM 728 ND2 ASN A 44 -30.072 2.269 -2.584 1.00 0.00 N ATOM 0 H ASN A 44 -31.787 4.387 -1.648 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.633 2.330 -1.977 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -31.113 2.680 -0.285 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.985 1.160 -0.245 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -29.626 2.006 -3.463 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.688 3.030 -2.025 1.00 0.00 H new ATOM 735 N LEU A 45 -33.794 3.653 0.992 1.00 0.00 N ATOM 736 CA LEU A 45 -34.621 3.656 2.226 1.00 0.00 C ATOM 737 C LEU A 45 -36.095 3.806 1.864 1.00 0.00 C ATOM 738 O LEU A 45 -36.940 3.089 2.364 1.00 0.00 O ATOM 739 CB LEU A 45 -34.168 4.852 3.103 1.00 0.00 C ATOM 740 CG LEU A 45 -35.050 4.989 4.380 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.435 5.600 4.037 1.00 0.00 C ATOM 742 CD2 LEU A 45 -35.225 3.609 5.045 1.00 0.00 C ATOM 0 H LEU A 45 -33.106 4.403 0.922 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.494 2.719 2.769 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.126 4.719 3.392 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -34.222 5.772 2.521 1.00 0.00 H new ATOM 0 HG LEU A 45 -34.548 5.662 5.075 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.031 5.685 4.946 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -36.298 6.589 3.599 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -36.950 4.956 3.324 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.843 3.711 5.937 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -35.708 2.927 4.345 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -34.248 3.213 5.323 1.00 0.00 H new ATOM 754 N THR A 46 -36.376 4.738 0.992 1.00 0.00 N ATOM 755 CA THR A 46 -37.784 4.951 0.583 1.00 0.00 C ATOM 756 C THR A 46 -38.353 3.686 -0.050 1.00 0.00 C ATOM 757 O THR A 46 -39.514 3.372 0.120 1.00 0.00 O ATOM 758 CB THR A 46 -37.821 6.081 -0.450 1.00 0.00 C ATOM 759 OG1 THR A 46 -37.368 7.232 0.237 1.00 0.00 O ATOM 760 CG2 THR A 46 -39.267 6.413 -0.847 1.00 0.00 C ATOM 0 H THR A 46 -35.693 5.354 0.551 1.00 0.00 H new ATOM 0 HA THR A 46 -38.380 5.205 1.460 1.00 0.00 H new ATOM 0 HB THR A 46 -37.240 5.797 -1.327 1.00 0.00 H new ATOM 0 HG1 THR A 46 -36.392 7.202 0.317 1.00 0.00 H new ATOM 0 HG21 THR A 46 -39.267 7.218 -1.581 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.738 5.529 -1.277 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.824 6.727 0.036 1.00 0.00 H new ATOM 768 N LYS A 47 -37.521 2.981 -0.770 1.00 0.00 N ATOM 769 CA LYS A 47 -37.997 1.735 -1.422 1.00 0.00 C ATOM 770 C LYS A 47 -38.392 0.702 -0.370 1.00 0.00 C ATOM 771 O LYS A 47 -39.377 0.007 -0.520 1.00 0.00 O ATOM 772 CB LYS A 47 -36.849 1.169 -2.285 1.00 0.00 C ATOM 773 CG LYS A 47 -37.246 -0.201 -2.865 1.00 0.00 C ATOM 774 CD LYS A 47 -38.586 -0.081 -3.593 1.00 0.00 C ATOM 775 CE LYS A 47 -38.702 -1.209 -4.622 1.00 0.00 C ATOM 776 NZ LYS A 47 -37.599 -1.121 -5.621 1.00 0.00 N ATOM 0 H LYS A 47 -36.541 3.214 -0.932 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.869 1.956 -2.038 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -36.617 1.861 -3.094 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.946 1.069 -1.682 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -36.477 -0.553 -3.553 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -37.320 -0.938 -2.065 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -39.408 -0.138 -2.879 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -38.660 0.888 -4.087 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -38.667 -2.174 -4.117 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -39.665 -1.149 -5.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -37.945 -1.437 -6.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -37.271 -0.136 -5.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -36.810 -1.728 -5.321 1.00 0.00 H new ATOM 790 N HIS A 48 -37.616 0.619 0.678 1.00 0.00 N ATOM 791 CA HIS A 48 -37.938 -0.364 1.742 1.00 0.00 C ATOM 792 C HIS A 48 -39.266 -0.018 2.405 1.00 0.00 C ATOM 793 O HIS A 48 -39.991 -0.889 2.845 1.00 0.00 O ATOM 794 CB HIS A 48 -36.827 -0.326 2.804 1.00 0.00 C ATOM 795 CG HIS A 48 -37.209 -1.252 3.962 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.337 -2.520 3.871 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.491 -0.951 5.290 1.00 0.00 C ATOM 798 CE1 HIS A 48 -37.666 -3.031 4.995 1.00 0.00 C ATOM 799 NE2 HIS A 48 -37.776 -2.101 5.914 1.00 0.00 N ATOM 0 H HIS A 48 -36.783 1.185 0.839 1.00 0.00 H new ATOM 0 HA HIS A 48 -38.012 -1.357 1.298 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.879 -0.641 2.368 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.688 0.692 3.167 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.195 -3.054 3.014 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.482 0.032 5.737 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -37.831 -4.085 5.165 1.00 0.00 H new ATOM 807 N MET A 49 -39.561 1.253 2.467 1.00 0.00 N ATOM 808 CA MET A 49 -40.837 1.675 3.096 1.00 0.00 C ATOM 809 C MET A 49 -41.964 1.695 2.069 1.00 0.00 C ATOM 810 O MET A 49 -43.126 1.621 2.415 1.00 0.00 O ATOM 811 CB MET A 49 -40.653 3.093 3.655 1.00 0.00 C ATOM 812 CG MET A 49 -39.575 3.068 4.740 1.00 0.00 C ATOM 813 SD MET A 49 -39.984 2.248 6.300 1.00 0.00 S ATOM 814 CE MET A 49 -38.882 3.217 7.359 1.00 0.00 C ATOM 0 H MET A 49 -38.976 2.009 2.111 1.00 0.00 H new ATOM 0 HA MET A 49 -41.097 0.971 3.887 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.367 3.778 2.857 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.593 3.459 4.067 1.00 0.00 H new ATOM 0 HG2 MET A 49 -38.691 2.583 4.326 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.298 4.098 4.963 1.00 0.00 H new ATOM 0 HE1 MET A 49 -38.973 2.874 8.390 1.00 0.00 H new ATOM 0 HE2 MET A 49 -37.852 3.091 7.024 1.00 0.00 H new ATOM 0 HE3 MET A 49 -39.156 4.270 7.302 1.00 0.00 H new ATOM 824 N LYS A 50 -41.596 1.793 0.820 1.00 0.00 N ATOM 825 CA LYS A 50 -42.627 1.820 -0.247 1.00 0.00 C ATOM 826 C LYS A 50 -43.389 0.499 -0.299 1.00 0.00 C ATOM 827 O LYS A 50 -44.601 0.475 -0.222 1.00 0.00 O ATOM 828 CB LYS A 50 -41.921 2.036 -1.592 1.00 0.00 C ATOM 829 CG LYS A 50 -42.965 2.330 -2.671 1.00 0.00 C ATOM 830 CD LYS A 50 -42.273 2.378 -4.035 1.00 0.00 C ATOM 831 CE LYS A 50 -43.257 2.906 -5.080 1.00 0.00 C ATOM 832 NZ LYS A 50 -42.598 2.996 -6.413 1.00 0.00 N ATOM 0 H LYS A 50 -40.630 1.855 0.497 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.335 2.623 -0.040 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -41.216 2.864 -1.517 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -41.345 1.150 -1.859 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -43.737 1.560 -2.667 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -43.460 3.279 -2.467 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -41.394 3.021 -3.988 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -41.925 1.384 -4.315 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -44.123 2.247 -5.139 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -43.623 3.888 -4.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -43.278 3.356 -7.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -41.785 3.642 -6.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -42.270 2.052 -6.703 1.00 0.00 H new ATOM 846 N SER A 51 -42.661 -0.577 -0.430 1.00 0.00 N ATOM 847 CA SER A 51 -43.325 -1.903 -0.489 1.00 0.00 C ATOM 848 C SER A 51 -44.360 -2.041 0.623 1.00 0.00 C ATOM 849 O SER A 51 -44.482 -1.178 1.470 1.00 0.00 O ATOM 850 CB SER A 51 -42.254 -2.988 -0.304 1.00 0.00 C ATOM 851 OG SER A 51 -42.999 -4.176 -0.083 1.00 0.00 O ATOM 0 H SER A 51 -41.643 -0.592 -0.498 1.00 0.00 H new ATOM 0 HA SER A 51 -43.829 -2.007 -1.450 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.618 -3.074 -1.185 1.00 0.00 H new ATOM 0 HB3 SER A 51 -41.601 -2.764 0.540 1.00 0.00 H new ATOM 0 HG SER A 51 -43.024 -4.373 0.877 1.00 0.00 H new ATOM 857 N LYS A 52 -45.085 -3.126 0.602 1.00 0.00 N ATOM 858 CA LYS A 52 -46.115 -3.333 1.653 1.00 0.00 C ATOM 859 C LYS A 52 -45.467 -3.705 2.983 1.00 0.00 C ATOM 860 O LYS A 52 -46.088 -4.319 3.828 1.00 0.00 O ATOM 861 CB LYS A 52 -47.038 -4.481 1.211 1.00 0.00 C ATOM 862 CG LYS A 52 -46.194 -5.716 0.884 1.00 0.00 C ATOM 863 CD LYS A 52 -47.123 -6.871 0.503 1.00 0.00 C ATOM 864 CE LYS A 52 -46.324 -8.177 0.484 1.00 0.00 C ATOM 865 NZ LYS A 52 -46.961 -9.165 -0.430 1.00 0.00 N ATOM 0 H LYS A 52 -45.009 -3.870 -0.091 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.677 -2.409 1.786 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -47.751 -4.714 2.002 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -47.617 -4.181 0.338 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -45.510 -5.498 0.064 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -45.583 -5.992 1.744 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -47.944 -6.944 1.217 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -47.567 -6.688 -0.476 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -45.302 -7.980 0.161 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -46.266 -8.589 1.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -46.406 -10.045 -0.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -47.928 -9.366 -0.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -46.994 -8.775 -1.394 1.00 0.00 H new ATOM 879 N ALA A 53 -44.229 -3.326 3.145 1.00 0.00 N ATOM 880 CA ALA A 53 -43.527 -3.649 4.412 1.00 0.00 C ATOM 881 C ALA A 53 -44.276 -3.074 5.607 1.00 0.00 C ATOM 882 O ALA A 53 -45.349 -3.529 5.949 1.00 0.00 O ATOM 883 CB ALA A 53 -42.125 -3.024 4.361 1.00 0.00 C ATOM 0 H ALA A 53 -43.679 -2.810 2.458 1.00 0.00 H new ATOM 0 HA ALA A 53 -43.471 -4.732 4.523 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -41.592 -3.250 5.284 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -41.574 -3.434 3.514 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.212 -1.943 4.248 1.00 0.00 H new ATOM 889 N HIS A 54 -43.695 -2.081 6.222 1.00 0.00 N ATOM 890 CA HIS A 54 -44.354 -1.464 7.393 1.00 0.00 C ATOM 891 C HIS A 54 -44.058 0.029 7.467 1.00 0.00 C ATOM 892 O HIS A 54 -43.126 0.450 8.124 1.00 0.00 O ATOM 893 CB HIS A 54 -43.811 -2.139 8.652 1.00 0.00 C ATOM 894 CG HIS A 54 -42.378 -2.609 8.402 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.019 -3.831 8.302 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.204 -1.873 8.262 1.00 0.00 C ATOM 897 CE1 HIS A 54 -40.760 -3.926 8.122 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.203 -2.744 8.087 1.00 0.00 N ATOM 0 H HIS A 54 -42.796 -1.676 5.961 1.00 0.00 H new ATOM 0 HA HIS A 54 -45.433 -1.595 7.306 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -43.835 -1.442 9.490 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.441 -2.986 8.923 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -42.656 -4.626 8.359 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.117 -0.797 8.290 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.226 -4.858 8.013 1.00 0.00 H new ATOM 906 N SER A 55 -44.859 0.800 6.790 1.00 0.00 N ATOM 907 CA SER A 55 -44.647 2.267 6.804 1.00 0.00 C ATOM 908 C SER A 55 -45.924 2.998 6.410 1.00 0.00 C ATOM 909 O SER A 55 -46.207 4.069 6.909 1.00 0.00 O ATOM 910 CB SER A 55 -43.546 2.610 5.790 1.00 0.00 C ATOM 911 OG SER A 55 -43.242 3.972 6.052 1.00 0.00 O ATOM 0 H SER A 55 -45.648 0.477 6.230 1.00 0.00 H new ATOM 0 HA SER A 55 -44.361 2.577 7.809 1.00 0.00 H new ATOM 0 HB2 SER A 55 -42.671 1.974 5.923 1.00 0.00 H new ATOM 0 HB3 SER A 55 -43.890 2.469 4.765 1.00 0.00 H new ATOM 0 HG SER A 55 -42.281 4.066 6.221 1.00 0.00 H new