USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=14 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 NoAdj-H: A 31 HIS HD1 : A 31 HIS ND1 : A 87 ZNZN :(H bumps) USER MOD Set 1.1: A 52 HIS : no HD1:sc= 0.819 K(o=2.2,f=-7.7!) USER MOD Set 1.2: A 62 TYR OH : rot 166:sc= 1.32 USER MOD Set 1.3: A 66 TYR OH : rot -39:sc= 0.0686 USER MOD Set 2.1: A 24 GLN : amide:sc= 0.449 K(o=1.7,f=-3.7!) USER MOD Set 2.2: A 29 SER OG : rot -32:sc= 1.25 USER MOD Single : A 9 LYS NZ :NH3+ -164:sc= 2.45 (180deg=2.1) USER MOD Single : A 15 LYS NZ :NH3+ 146:sc= 1.27 (180deg=-0.309) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc=-0.00529 X(o=-0.0053,f=0) USER MOD Single : A 25 CYS SG : rot 110:sc= -0.0554 USER MOD Single : A 26 ASN : amide:sc= 0.498 K(o=0.5,f=-0.89) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 63:sc= -0.102 USER MOD Single : A 36 HIS : no HD1:sc= -0.124 X(o=-0.12,f=-0.11) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 90:sc= 1.27 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0.614 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 30:sc= 1.26 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 7 -19.067 2.760 7.128 1.00 1.63 N ATOM 2 CA GLY A 7 -17.955 2.012 6.575 1.00 1.22 C ATOM 3 C GLY A 7 -16.633 2.722 6.781 1.00 1.06 C ATOM 4 O GLY A 7 -16.586 3.783 7.409 1.00 1.31 O ATOM 0 HA2 GLY A 7 -17.914 1.027 7.041 1.00 1.22 H new ATOM 0 HA3 GLY A 7 -18.119 1.854 5.509 1.00 1.22 H new ATOM 8 N ALA A 8 -15.568 2.138 6.257 1.00 0.78 N ATOM 9 CA ALA A 8 -14.239 2.729 6.353 1.00 0.71 C ATOM 10 C ALA A 8 -13.850 3.344 5.015 1.00 0.62 C ATOM 11 O ALA A 8 -14.648 3.346 4.078 1.00 0.61 O ATOM 12 CB ALA A 8 -13.228 1.671 6.770 1.00 0.79 C ATOM 0 H ALA A 8 -15.597 1.249 5.757 1.00 0.78 H new ATOM 0 HA ALA A 8 -14.248 3.515 7.109 1.00 0.71 H new ATOM 0 HB1 ALA A 8 -12.238 2.121 6.839 1.00 0.79 H new ATOM 0 HB2 ALA A 8 -13.509 1.262 7.740 1.00 0.79 H new ATOM 0 HB3 ALA A 8 -13.212 0.871 6.030 1.00 0.79 H new ATOM 18 N LYS A 9 -12.633 3.859 4.907 1.00 0.61 N ATOM 19 CA LYS A 9 -12.183 4.438 3.660 1.00 0.57 C ATOM 20 C LYS A 9 -10.907 3.757 3.239 1.00 0.52 C ATOM 21 O LYS A 9 -10.086 3.375 4.079 1.00 0.59 O ATOM 22 CB LYS A 9 -11.949 5.954 3.774 1.00 0.68 C ATOM 23 CG LYS A 9 -10.697 6.336 4.556 1.00 1.33 C ATOM 24 CD LYS A 9 -10.403 7.824 4.447 1.00 1.76 C ATOM 25 CE LYS A 9 -10.154 8.254 3.004 1.00 1.79 C ATOM 26 NZ LYS A 9 -8.895 7.684 2.443 1.00 2.42 N ATOM 0 H LYS A 9 -11.949 3.885 5.663 1.00 0.61 H new ATOM 0 HA LYS A 9 -12.964 4.287 2.915 1.00 0.57 H new ATOM 0 HB2 LYS A 9 -11.880 6.376 2.771 1.00 0.68 H new ATOM 0 HB3 LYS A 9 -12.816 6.409 4.253 1.00 0.68 H new ATOM 0 HG2 LYS A 9 -10.825 6.065 5.604 1.00 1.33 H new ATOM 0 HG3 LYS A 9 -9.846 5.768 4.182 1.00 1.33 H new ATOM 0 HD2 LYS A 9 -11.241 8.390 4.854 1.00 1.76 H new ATOM 0 HD3 LYS A 9 -9.530 8.066 5.053 1.00 1.76 H new ATOM 0 HE2 LYS A 9 -10.996 7.943 2.386 1.00 1.79 H new ATOM 0 HE3 LYS A 9 -10.108 9.342 2.956 1.00 1.79 H new ATOM 0 HZ1 LYS A 9 -8.631 8.205 1.583 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 -8.133 7.767 3.146 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 -9.042 6.681 2.209 1.00 2.42 H new ATOM 40 N CYS A 10 -10.758 3.580 1.948 1.00 0.45 N ATOM 41 CA CYS A 10 -9.562 2.975 1.408 1.00 0.43 C ATOM 42 C CYS A 10 -8.352 3.861 1.670 1.00 0.55 C ATOM 43 O CYS A 10 -8.442 5.087 1.641 1.00 0.63 O ATOM 44 CB CYS A 10 -9.734 2.753 -0.084 1.00 0.39 C ATOM 45 SG CYS A 10 -8.389 1.829 -0.893 1.00 0.42 S ATOM 0 H CYS A 10 -11.452 3.847 1.249 1.00 0.45 H new ATOM 0 HA CYS A 10 -9.398 2.016 1.899 1.00 0.43 H new ATOM 0 HB2 CYS A 10 -10.670 2.220 -0.250 1.00 0.39 H new ATOM 0 HB3 CYS A 10 -9.830 3.724 -0.571 1.00 0.39 H new ATOM 50 N GLY A 11 -7.246 3.226 1.996 1.00 0.61 N ATOM 51 CA GLY A 11 -5.978 3.926 2.069 1.00 0.74 C ATOM 52 C GLY A 11 -5.334 4.099 0.702 1.00 0.76 C ATOM 53 O GLY A 11 -4.284 4.731 0.581 1.00 0.91 O ATOM 0 H GLY A 11 -7.197 2.231 2.214 1.00 0.61 H new ATOM 0 HA2 GLY A 11 -6.132 4.905 2.522 1.00 0.74 H new ATOM 0 HA3 GLY A 11 -5.299 3.376 2.721 1.00 0.74 H new ATOM 57 N ALA A 12 -5.951 3.523 -0.325 1.00 0.67 N ATOM 58 CA ALA A 12 -5.463 3.661 -1.692 1.00 0.75 C ATOM 59 C ALA A 12 -6.430 4.496 -2.523 1.00 0.75 C ATOM 60 O ALA A 12 -6.020 5.309 -3.356 1.00 0.94 O ATOM 61 CB ALA A 12 -5.252 2.292 -2.330 1.00 0.74 C ATOM 0 H ALA A 12 -6.793 2.954 -0.235 1.00 0.67 H new ATOM 0 HA ALA A 12 -4.502 4.175 -1.662 1.00 0.75 H new ATOM 0 HB1 ALA A 12 -4.888 2.418 -3.350 1.00 0.74 H new ATOM 0 HB2 ALA A 12 -4.520 1.729 -1.750 1.00 0.74 H new ATOM 0 HB3 ALA A 12 -6.197 1.749 -2.347 1.00 0.74 H new ATOM 67 N CYS A 13 -7.718 4.276 -2.301 1.00 0.60 N ATOM 68 CA CYS A 13 -8.757 5.073 -2.932 1.00 0.62 C ATOM 69 C CYS A 13 -9.223 6.153 -1.969 1.00 0.65 C ATOM 70 O CYS A 13 -8.931 6.109 -0.779 1.00 0.77 O ATOM 71 CB CYS A 13 -9.978 4.213 -3.289 1.00 0.64 C ATOM 72 SG CYS A 13 -9.638 2.709 -4.251 1.00 0.57 S ATOM 0 H CYS A 13 -8.069 3.545 -1.683 1.00 0.60 H new ATOM 0 HA CYS A 13 -8.336 5.506 -3.840 1.00 0.62 H new ATOM 0 HB2 CYS A 13 -10.477 3.924 -2.364 1.00 0.64 H new ATOM 0 HB3 CYS A 13 -10.680 4.829 -3.851 1.00 0.64 H new ATOM 77 N GLU A 14 -9.951 7.117 -2.492 1.00 0.67 N ATOM 78 CA GLU A 14 -10.732 8.006 -1.657 1.00 0.72 C ATOM 79 C GLU A 14 -12.170 7.523 -1.665 1.00 0.67 C ATOM 80 O GLU A 14 -13.107 8.252 -1.328 1.00 0.79 O ATOM 81 CB GLU A 14 -10.624 9.454 -2.138 1.00 0.86 C ATOM 82 CG GLU A 14 -9.348 10.130 -1.689 1.00 1.40 C ATOM 83 CD GLU A 14 -9.243 10.181 -0.181 1.00 2.08 C ATOM 84 OE1 GLU A 14 -9.959 10.987 0.449 1.00 2.67 O ATOM 85 OE2 GLU A 14 -8.422 9.426 0.380 1.00 2.73 O ATOM 0 H GLU A 14 -10.019 7.305 -3.492 1.00 0.67 H new ATOM 0 HA GLU A 14 -10.347 7.990 -0.637 1.00 0.72 H new ATOM 0 HB2 GLU A 14 -10.676 9.475 -3.227 1.00 0.86 H new ATOM 0 HB3 GLU A 14 -11.479 10.019 -1.767 1.00 0.86 H new ATOM 0 HG2 GLU A 14 -8.490 9.595 -2.096 1.00 1.40 H new ATOM 0 HG3 GLU A 14 -9.312 11.143 -2.091 1.00 1.40 H new ATOM 92 N LYS A 15 -12.322 6.266 -2.069 1.00 0.58 N ATOM 93 CA LYS A 15 -13.603 5.591 -2.063 1.00 0.57 C ATOM 94 C LYS A 15 -13.866 5.013 -0.681 1.00 0.51 C ATOM 95 O LYS A 15 -13.013 5.069 0.208 1.00 0.56 O ATOM 96 CB LYS A 15 -13.628 4.444 -3.079 1.00 0.59 C ATOM 97 CG LYS A 15 -13.173 4.815 -4.480 1.00 0.72 C ATOM 98 CD LYS A 15 -13.347 3.638 -5.427 1.00 1.27 C ATOM 99 CE LYS A 15 -12.627 3.844 -6.750 1.00 1.74 C ATOM 100 NZ LYS A 15 -11.147 3.801 -6.597 1.00 2.39 N ATOM 0 H LYS A 15 -11.553 5.689 -2.410 1.00 0.58 H new ATOM 0 HA LYS A 15 -14.368 6.320 -2.329 1.00 0.57 H new ATOM 0 HB2 LYS A 15 -12.994 3.638 -2.709 1.00 0.59 H new ATOM 0 HB3 LYS A 15 -14.643 4.051 -3.135 1.00 0.59 H new ATOM 0 HG2 LYS A 15 -13.748 5.668 -4.841 1.00 0.72 H new ATOM 0 HG3 LYS A 15 -12.127 5.121 -4.460 1.00 0.72 H new ATOM 0 HD2 LYS A 15 -12.971 2.733 -4.950 1.00 1.27 H new ATOM 0 HD3 LYS A 15 -14.409 3.481 -5.616 1.00 1.27 H new ATOM 0 HE2 LYS A 15 -12.940 3.075 -7.456 1.00 1.74 H new ATOM 0 HE3 LYS A 15 -12.919 4.804 -7.175 1.00 1.74 H new ATOM 0 HZ1 LYS A 15 -10.722 3.378 -7.447 1.00 2.39 H new ATOM 0 HZ2 LYS A 15 -10.783 4.767 -6.472 1.00 2.39 H new ATOM 0 HZ3 LYS A 15 -10.901 3.227 -5.765 1.00 2.39 H new ATOM 114 N THR A 16 -15.037 4.440 -0.521 1.00 0.51 N ATOM 115 CA THR A 16 -15.415 3.808 0.721 1.00 0.52 C ATOM 116 C THR A 16 -15.182 2.301 0.645 1.00 0.44 C ATOM 117 O THR A 16 -15.401 1.685 -0.398 1.00 0.43 O ATOM 118 CB THR A 16 -16.891 4.064 1.005 1.00 0.63 C ATOM 119 OG1 THR A 16 -17.217 5.436 0.724 1.00 1.00 O ATOM 120 CG2 THR A 16 -17.245 3.742 2.448 1.00 1.09 C ATOM 0 H THR A 16 -15.752 4.399 -1.247 1.00 0.51 H new ATOM 0 HA THR A 16 -14.804 4.229 1.520 1.00 0.52 H new ATOM 0 HB THR A 16 -17.472 3.408 0.357 1.00 0.63 H new ATOM 0 HG1 THR A 16 -18.167 5.591 0.908 1.00 1.00 H new ATOM 0 HG21 THR A 16 -18.305 3.936 2.615 1.00 1.09 H new ATOM 0 HG22 THR A 16 -17.032 2.692 2.649 1.00 1.09 H new ATOM 0 HG23 THR A 16 -16.652 4.367 3.116 1.00 1.09 H new ATOM 128 N VAL A 17 -14.734 1.720 1.741 1.00 0.44 N ATOM 129 CA VAL A 17 -14.564 0.281 1.822 1.00 0.41 C ATOM 130 C VAL A 17 -15.589 -0.305 2.777 1.00 0.45 C ATOM 131 O VAL A 17 -15.647 0.067 3.952 1.00 0.53 O ATOM 132 CB VAL A 17 -13.140 -0.107 2.266 1.00 0.41 C ATOM 133 CG1 VAL A 17 -13.063 -1.579 2.633 1.00 0.46 C ATOM 134 CG2 VAL A 17 -12.149 0.199 1.161 1.00 0.45 C ATOM 0 H VAL A 17 -14.480 2.224 2.591 1.00 0.44 H new ATOM 0 HA VAL A 17 -14.717 -0.129 0.824 1.00 0.41 H new ATOM 0 HB VAL A 17 -12.890 0.480 3.150 1.00 0.41 H new ATOM 0 HG11 VAL A 17 -12.047 -1.824 2.942 1.00 0.46 H new ATOM 0 HG12 VAL A 17 -13.752 -1.786 3.452 1.00 0.46 H new ATOM 0 HG13 VAL A 17 -13.335 -2.184 1.768 1.00 0.46 H new ATOM 0 HG21 VAL A 17 -11.146 -0.079 1.485 1.00 0.45 H new ATOM 0 HG22 VAL A 17 -12.412 -0.369 0.269 1.00 0.45 H new ATOM 0 HG23 VAL A 17 -12.175 1.265 0.934 1.00 0.45 H new ATOM 144 N TYR A 18 -16.418 -1.192 2.253 1.00 0.47 N ATOM 145 CA TYR A 18 -17.446 -1.834 3.049 1.00 0.56 C ATOM 146 C TYR A 18 -17.012 -3.240 3.424 1.00 0.58 C ATOM 147 O TYR A 18 -15.966 -3.702 2.967 1.00 0.60 O ATOM 148 CB TYR A 18 -18.770 -1.887 2.277 1.00 0.66 C ATOM 149 CG TYR A 18 -19.255 -0.537 1.799 1.00 0.76 C ATOM 150 CD1 TYR A 18 -18.859 -0.032 0.570 1.00 1.28 C ATOM 151 CD2 TYR A 18 -20.111 0.226 2.580 1.00 1.23 C ATOM 152 CE1 TYR A 18 -19.307 1.201 0.131 1.00 1.41 C ATOM 153 CE2 TYR A 18 -20.564 1.454 2.149 1.00 1.37 C ATOM 154 CZ TYR A 18 -20.132 1.948 0.921 1.00 1.14 C ATOM 155 OH TYR A 18 -20.611 3.165 0.493 1.00 1.36 O ATOM 0 H TYR A 18 -16.397 -1.484 1.276 1.00 0.47 H new ATOM 0 HA TYR A 18 -17.594 -1.250 3.957 1.00 0.56 H new ATOM 0 HB2 TYR A 18 -18.651 -2.545 1.416 1.00 0.66 H new ATOM 0 HB3 TYR A 18 -19.534 -2.331 2.915 1.00 0.66 H new ATOM 0 HD1 TYR A 18 -18.192 -0.609 -0.053 1.00 1.28 H new ATOM 0 HD2 TYR A 18 -20.428 -0.149 3.542 1.00 1.23 H new ATOM 0 HE1 TYR A 18 -19.004 1.572 -0.837 1.00 1.41 H new ATOM 0 HE2 TYR A 18 -21.247 2.028 2.758 1.00 1.37 H new ATOM 0 HH TYR A 18 -21.184 3.553 1.187 1.00 1.36 H new ATOM 165 N HIS A 19 -17.816 -3.926 4.227 1.00 0.68 N ATOM 166 CA HIS A 19 -17.513 -5.305 4.625 1.00 0.77 C ATOM 167 C HIS A 19 -17.301 -6.208 3.408 1.00 0.74 C ATOM 168 O HIS A 19 -16.588 -7.213 3.483 1.00 0.84 O ATOM 169 CB HIS A 19 -18.625 -5.877 5.521 1.00 0.96 C ATOM 170 CG HIS A 19 -19.986 -5.912 4.886 1.00 1.40 C ATOM 171 ND1 HIS A 19 -20.499 -7.020 4.248 1.00 2.25 N ATOM 172 CD2 HIS A 19 -20.950 -4.963 4.816 1.00 1.83 C ATOM 173 CE1 HIS A 19 -21.716 -6.750 3.811 1.00 2.69 C ATOM 174 NE2 HIS A 19 -22.014 -5.510 4.143 1.00 2.37 N ATOM 0 H HIS A 19 -18.682 -3.555 4.617 1.00 0.68 H new ATOM 0 HA HIS A 19 -16.584 -5.279 5.194 1.00 0.77 H new ATOM 0 HB2 HIS A 19 -18.350 -6.890 5.816 1.00 0.96 H new ATOM 0 HB3 HIS A 19 -18.680 -5.283 6.433 1.00 0.96 H new ATOM 0 HD2 HIS A 19 -20.892 -3.961 5.216 1.00 1.83 H new ATOM 0 HE1 HIS A 19 -22.359 -7.431 3.272 1.00 2.69 H new ATOM 0 HE2 HIS A 19 -22.892 -5.034 3.934 1.00 2.37 H new ATOM 183 N ALA A 20 -17.911 -5.835 2.287 1.00 0.68 N ATOM 184 CA ALA A 20 -17.801 -6.592 1.046 1.00 0.76 C ATOM 185 C ALA A 20 -16.353 -6.727 0.589 1.00 0.67 C ATOM 186 O ALA A 20 -15.918 -7.799 0.174 1.00 0.86 O ATOM 187 CB ALA A 20 -18.600 -5.905 -0.046 1.00 0.86 C ATOM 0 H ALA A 20 -18.494 -5.001 2.214 1.00 0.68 H new ATOM 0 HA ALA A 20 -18.194 -7.591 1.236 1.00 0.76 H new ATOM 0 HB1 ALA A 20 -18.515 -6.474 -0.972 1.00 0.86 H new ATOM 0 HB2 ALA A 20 -19.647 -5.848 0.250 1.00 0.86 H new ATOM 0 HB3 ALA A 20 -18.212 -4.898 -0.202 1.00 0.86 H new ATOM 193 N GLU A 21 -15.612 -5.632 0.676 1.00 0.49 N ATOM 194 CA GLU A 21 -14.270 -5.571 0.122 1.00 0.51 C ATOM 195 C GLU A 21 -13.271 -5.083 1.163 1.00 0.42 C ATOM 196 O GLU A 21 -12.330 -4.353 0.850 1.00 0.49 O ATOM 197 CB GLU A 21 -14.270 -4.662 -1.111 1.00 0.70 C ATOM 198 CG GLU A 21 -14.881 -3.281 -0.872 1.00 0.80 C ATOM 199 CD GLU A 21 -15.840 -2.875 -1.970 1.00 1.82 C ATOM 200 OE1 GLU A 21 -15.370 -2.451 -3.050 1.00 1.92 O ATOM 201 OE2 GLU A 21 -17.072 -2.977 -1.765 1.00 2.86 O ATOM 0 H GLU A 21 -15.920 -4.771 1.127 1.00 0.49 H new ATOM 0 HA GLU A 21 -13.962 -6.573 -0.177 1.00 0.51 H new ATOM 0 HB2 GLU A 21 -13.244 -4.538 -1.457 1.00 0.70 H new ATOM 0 HB3 GLU A 21 -14.819 -5.156 -1.913 1.00 0.70 H new ATOM 0 HG2 GLU A 21 -15.406 -3.280 0.083 1.00 0.80 H new ATOM 0 HG3 GLU A 21 -14.083 -2.542 -0.799 1.00 0.80 H new ATOM 208 N GLU A 22 -13.476 -5.522 2.398 1.00 0.38 N ATOM 209 CA GLU A 22 -12.690 -5.049 3.529 1.00 0.35 C ATOM 210 C GLU A 22 -11.572 -6.025 3.894 1.00 0.37 C ATOM 211 O GLU A 22 -11.828 -7.185 4.227 1.00 0.49 O ATOM 212 CB GLU A 22 -13.597 -4.856 4.745 1.00 0.43 C ATOM 213 CG GLU A 22 -12.867 -4.376 5.985 1.00 0.47 C ATOM 214 CD GLU A 22 -13.674 -4.602 7.247 1.00 0.66 C ATOM 215 OE1 GLU A 22 -14.495 -3.723 7.592 1.00 1.12 O ATOM 216 OE2 GLU A 22 -13.483 -5.647 7.904 1.00 1.28 O ATOM 0 H GLU A 22 -14.187 -6.211 2.643 1.00 0.38 H new ATOM 0 HA GLU A 22 -12.236 -4.102 3.238 1.00 0.35 H new ATOM 0 HB2 GLU A 22 -14.377 -4.138 4.494 1.00 0.43 H new ATOM 0 HB3 GLU A 22 -14.093 -5.800 4.970 1.00 0.43 H new ATOM 0 HG2 GLU A 22 -11.913 -4.897 6.068 1.00 0.47 H new ATOM 0 HG3 GLU A 22 -12.643 -3.314 5.884 1.00 0.47 H new ATOM 223 N ILE A 23 -10.339 -5.549 3.821 1.00 0.33 N ATOM 224 CA ILE A 23 -9.204 -6.267 4.383 1.00 0.35 C ATOM 225 C ILE A 23 -8.618 -5.467 5.538 1.00 0.37 C ATOM 226 O ILE A 23 -8.256 -4.301 5.375 1.00 0.41 O ATOM 227 CB ILE A 23 -8.097 -6.558 3.334 1.00 0.38 C ATOM 228 CG1 ILE A 23 -8.405 -7.842 2.567 1.00 0.53 C ATOM 229 CG2 ILE A 23 -6.730 -6.673 4.001 1.00 0.78 C ATOM 230 CD1 ILE A 23 -7.443 -8.125 1.432 1.00 0.83 C ATOM 0 H ILE A 23 -10.097 -4.664 3.376 1.00 0.33 H new ATOM 0 HA ILE A 23 -9.573 -7.231 4.734 1.00 0.35 H new ATOM 0 HB ILE A 23 -8.076 -5.723 2.634 1.00 0.38 H new ATOM 0 HG12 ILE A 23 -8.388 -8.682 3.262 1.00 0.53 H new ATOM 0 HG13 ILE A 23 -9.417 -7.780 2.166 1.00 0.53 H new ATOM 0 HG21 ILE A 23 -5.972 -6.877 3.245 1.00 0.78 H new ATOM 0 HG22 ILE A 23 -6.493 -5.738 4.509 1.00 0.78 H new ATOM 0 HG23 ILE A 23 -6.746 -7.486 4.727 1.00 0.78 H new ATOM 0 HD11 ILE A 23 -7.728 -9.053 0.936 1.00 0.83 H new ATOM 0 HD12 ILE A 23 -7.476 -7.305 0.714 1.00 0.83 H new ATOM 0 HD13 ILE A 23 -6.432 -8.221 1.827 1.00 0.83 H new ATOM 242 N GLN A 24 -8.551 -6.084 6.702 1.00 0.42 N ATOM 243 CA GLN A 24 -7.962 -5.444 7.861 1.00 0.47 C ATOM 244 C GLN A 24 -6.477 -5.761 7.934 1.00 0.46 C ATOM 245 O GLN A 24 -6.082 -6.867 8.310 1.00 0.54 O ATOM 246 CB GLN A 24 -8.660 -5.910 9.139 1.00 0.60 C ATOM 247 CG GLN A 24 -10.141 -5.572 9.187 1.00 0.82 C ATOM 248 CD GLN A 24 -10.400 -4.103 9.434 1.00 1.11 C ATOM 249 OE1 GLN A 24 -9.586 -3.247 9.089 1.00 1.79 O ATOM 250 NE2 GLN A 24 -11.541 -3.794 10.023 1.00 1.59 N ATOM 0 H GLN A 24 -8.898 -7.029 6.870 1.00 0.42 H new ATOM 0 HA GLN A 24 -8.091 -4.366 7.766 1.00 0.47 H new ATOM 0 HB2 GLN A 24 -8.540 -6.989 9.235 1.00 0.60 H new ATOM 0 HB3 GLN A 24 -8.165 -5.457 9.998 1.00 0.60 H new ATOM 0 HG2 GLN A 24 -10.606 -5.865 8.246 1.00 0.82 H new ATOM 0 HG3 GLN A 24 -10.617 -6.157 9.974 1.00 0.82 H new ATOM 0 HE21 GLN A 24 -12.191 -4.532 10.295 1.00 1.59 H new ATOM 0 HE22 GLN A 24 -11.772 -2.818 10.206 1.00 1.59 H new ATOM 259 N CYS A 25 -5.654 -4.797 7.558 1.00 0.44 N ATOM 260 CA CYS A 25 -4.214 -4.974 7.594 1.00 0.48 C ATOM 261 C CYS A 25 -3.660 -4.356 8.871 1.00 0.50 C ATOM 262 O CYS A 25 -3.493 -3.137 8.961 1.00 0.57 O ATOM 263 CB CYS A 25 -3.563 -4.347 6.355 1.00 0.57 C ATOM 264 SG CYS A 25 -1.804 -4.725 6.159 1.00 0.92 S ATOM 0 H CYS A 25 -5.960 -3.883 7.224 1.00 0.44 H new ATOM 0 HA CYS A 25 -3.982 -6.039 7.587 1.00 0.48 H new ATOM 0 HB2 CYS A 25 -4.096 -4.689 5.468 1.00 0.57 H new ATOM 0 HB3 CYS A 25 -3.686 -3.265 6.404 1.00 0.57 H new ATOM 0 HG CYS A 25 -1.642 -5.525 5.147 1.00 0.92 H new ATOM 270 N ASN A 26 -3.415 -5.217 9.859 1.00 0.57 N ATOM 271 CA ASN A 26 -2.931 -4.815 11.181 1.00 0.68 C ATOM 272 C ASN A 26 -3.978 -3.990 11.928 1.00 0.76 C ATOM 273 O ASN A 26 -4.630 -4.484 12.851 1.00 1.38 O ATOM 274 CB ASN A 26 -1.612 -4.040 11.087 1.00 0.83 C ATOM 275 CG ASN A 26 -1.019 -3.764 12.453 1.00 1.26 C ATOM 276 OD1 ASN A 26 -1.213 -4.535 13.392 1.00 2.06 O ATOM 277 ND2 ASN A 26 -0.300 -2.663 12.583 1.00 1.27 N ATOM 0 H ASN A 26 -3.548 -6.224 9.764 1.00 0.57 H new ATOM 0 HA ASN A 26 -2.747 -5.729 11.745 1.00 0.68 H new ATOM 0 HB2 ASN A 26 -0.899 -4.609 10.490 1.00 0.83 H new ATOM 0 HB3 ASN A 26 -1.782 -3.097 10.568 1.00 0.83 H new ATOM 0 HD21 ASN A 26 0.116 -2.429 13.485 1.00 1.27 H new ATOM 0 HD22 ASN A 26 -0.161 -2.047 11.782 1.00 1.27 H new ATOM 284 N GLY A 27 -4.146 -2.740 11.525 1.00 0.68 N ATOM 285 CA GLY A 27 -5.104 -1.877 12.178 1.00 0.78 C ATOM 286 C GLY A 27 -5.777 -0.926 11.210 1.00 0.67 C ATOM 287 O GLY A 27 -6.507 -0.026 11.625 1.00 0.97 O ATOM 0 H GLY A 27 -3.634 -2.308 10.756 1.00 0.68 H new ATOM 0 HA2 GLY A 27 -5.862 -2.487 12.670 1.00 0.78 H new ATOM 0 HA3 GLY A 27 -4.601 -1.303 12.956 1.00 0.78 H new ATOM 291 N ARG A 28 -5.539 -1.121 9.921 1.00 0.62 N ATOM 292 CA ARG A 28 -6.128 -0.258 8.907 1.00 0.57 C ATOM 293 C ARG A 28 -6.939 -1.069 7.906 1.00 0.47 C ATOM 294 O ARG A 28 -6.505 -2.129 7.458 1.00 0.47 O ATOM 295 CB ARG A 28 -5.048 0.538 8.172 1.00 0.70 C ATOM 296 CG ARG A 28 -4.304 1.537 9.044 1.00 1.31 C ATOM 297 CD ARG A 28 -5.261 2.461 9.783 1.00 1.76 C ATOM 298 NE ARG A 28 -6.230 3.093 8.886 1.00 2.35 N ATOM 299 CZ ARG A 28 -7.102 4.028 9.270 1.00 3.10 C ATOM 300 NH1 ARG A 28 -7.092 4.479 10.519 1.00 3.50 N ATOM 301 NH2 ARG A 28 -7.981 4.509 8.397 1.00 3.92 N ATOM 0 H ARG A 28 -4.946 -1.865 9.554 1.00 0.62 H new ATOM 0 HA ARG A 28 -6.794 0.439 9.416 1.00 0.57 H new ATOM 0 HB2 ARG A 28 -4.328 -0.159 7.743 1.00 0.70 H new ATOM 0 HB3 ARG A 28 -5.509 1.072 7.341 1.00 0.70 H new ATOM 0 HG2 ARG A 28 -3.686 1.002 9.765 1.00 1.31 H new ATOM 0 HG3 ARG A 28 -3.631 2.130 8.425 1.00 1.31 H new ATOM 0 HD2 ARG A 28 -5.793 1.893 10.546 1.00 1.76 H new ATOM 0 HD3 ARG A 28 -4.690 3.233 10.299 1.00 1.76 H new ATOM 0 HE ARG A 28 -6.239 2.801 7.909 1.00 2.35 H new ATOM 0 HH11 ARG A 28 -6.416 4.111 11.189 1.00 3.50 H new ATOM 0 HH12 ARG A 28 -7.760 5.193 10.809 1.00 3.50 H new ATOM 0 HH21 ARG A 28 -7.988 4.164 7.437 1.00 3.92 H new ATOM 0 HH22 ARG A 28 -8.649 5.223 8.687 1.00 3.92 H new ATOM 315 N SER A 29 -8.114 -0.559 7.563 1.00 0.47 N ATOM 316 CA SER A 29 -8.981 -1.212 6.597 1.00 0.42 C ATOM 317 C SER A 29 -8.620 -0.779 5.178 1.00 0.38 C ATOM 318 O SER A 29 -8.467 0.414 4.907 1.00 0.47 O ATOM 319 CB SER A 29 -10.435 -0.854 6.899 1.00 0.49 C ATOM 320 OG SER A 29 -10.704 -0.976 8.284 1.00 0.72 O ATOM 0 H SER A 29 -8.489 0.310 7.943 1.00 0.47 H new ATOM 0 HA SER A 29 -8.849 -2.291 6.672 1.00 0.42 H new ATOM 0 HB2 SER A 29 -10.639 0.166 6.572 1.00 0.49 H new ATOM 0 HB3 SER A 29 -11.100 -1.508 6.335 1.00 0.49 H new ATOM 0 HG SER A 29 -10.155 -1.694 8.662 1.00 0.72 H new ATOM 326 N PHE A 30 -8.457 -1.746 4.290 1.00 0.33 N ATOM 327 CA PHE A 30 -8.162 -1.463 2.889 1.00 0.34 C ATOM 328 C PHE A 30 -9.065 -2.283 1.979 1.00 0.33 C ATOM 329 O PHE A 30 -9.752 -3.195 2.439 1.00 0.39 O ATOM 330 CB PHE A 30 -6.700 -1.785 2.565 1.00 0.39 C ATOM 331 CG PHE A 30 -5.702 -0.973 3.338 1.00 0.42 C ATOM 332 CD1 PHE A 30 -5.444 0.343 2.994 1.00 1.16 C ATOM 333 CD2 PHE A 30 -5.018 -1.526 4.409 1.00 1.02 C ATOM 334 CE1 PHE A 30 -4.524 1.094 3.701 1.00 1.20 C ATOM 335 CE2 PHE A 30 -4.096 -0.781 5.119 1.00 1.04 C ATOM 336 CZ PHE A 30 -3.849 0.531 4.765 1.00 0.54 C ATOM 0 H PHE A 30 -8.524 -2.739 4.513 1.00 0.33 H new ATOM 0 HA PHE A 30 -8.341 -0.401 2.720 1.00 0.34 H new ATOM 0 HB2 PHE A 30 -6.521 -2.842 2.762 1.00 0.39 H new ATOM 0 HB3 PHE A 30 -6.533 -1.626 1.500 1.00 0.39 H new ATOM 0 HD1 PHE A 30 -5.969 0.789 2.162 1.00 1.16 H new ATOM 0 HD2 PHE A 30 -5.208 -2.551 4.692 1.00 1.02 H new ATOM 0 HE1 PHE A 30 -4.334 2.120 3.421 1.00 1.20 H new ATOM 0 HE2 PHE A 30 -3.569 -1.225 5.951 1.00 1.04 H new ATOM 0 HZ PHE A 30 -3.129 1.115 5.320 1.00 0.54 H new ATOM 346 N HIS A 31 -9.069 -1.949 0.697 1.00 0.30 N ATOM 347 CA HIS A 31 -9.760 -2.760 -0.297 1.00 0.30 C ATOM 348 C HIS A 31 -9.055 -4.097 -0.451 1.00 0.32 C ATOM 349 O HIS A 31 -7.835 -4.182 -0.333 1.00 0.36 O ATOM 350 CB HIS A 31 -9.770 -2.072 -1.665 1.00 0.34 C ATOM 351 CG HIS A 31 -11.010 -1.298 -1.985 1.00 0.35 C ATOM 352 ND1 HIS A 31 -10.969 0.037 -2.227 1.00 0.37 N ATOM 353 CD2 HIS A 31 -12.287 -1.723 -2.123 1.00 0.52 C ATOM 354 CE1 HIS A 31 -12.205 0.424 -2.511 1.00 0.41 C ATOM 355 NE2 HIS A 31 -13.042 -0.622 -2.460 1.00 0.53 N ATOM 0 H HIS A 31 -8.603 -1.124 0.320 1.00 0.30 H new ATOM 0 HA HIS A 31 -10.785 -2.898 0.047 1.00 0.30 H new ATOM 0 HB2 HIS A 31 -8.916 -1.396 -1.719 1.00 0.34 H new ATOM 0 HB3 HIS A 31 -9.626 -2.830 -2.435 1.00 0.34 H new ATOM 0 HD2 HIS A 31 -12.646 -2.733 -1.993 1.00 0.52 H new ATOM 0 HE1 HIS A 31 -12.496 1.436 -2.749 1.00 0.41 H new ATOM 0 HE2 HIS A 31 -14.046 -0.605 -2.637 1.00 0.53 H new ATOM 363 N LYS A 32 -9.827 -5.131 -0.731 1.00 0.37 N ATOM 364 CA LYS A 32 -9.265 -6.423 -1.087 1.00 0.45 C ATOM 365 C LYS A 32 -8.493 -6.294 -2.399 1.00 0.49 C ATOM 366 O LYS A 32 -7.540 -7.027 -2.657 1.00 0.59 O ATOM 367 CB LYS A 32 -10.379 -7.462 -1.212 1.00 0.59 C ATOM 368 CG LYS A 32 -9.879 -8.892 -1.304 1.00 0.88 C ATOM 369 CD LYS A 32 -11.022 -9.887 -1.182 1.00 1.14 C ATOM 370 CE LYS A 32 -10.516 -11.317 -1.159 1.00 1.79 C ATOM 371 NZ LYS A 32 -11.615 -12.287 -0.915 1.00 2.38 N ATOM 0 H LYS A 32 -10.847 -5.102 -0.719 1.00 0.37 H new ATOM 0 HA LYS A 32 -8.580 -6.753 -0.306 1.00 0.45 H new ATOM 0 HB2 LYS A 32 -11.042 -7.374 -0.352 1.00 0.59 H new ATOM 0 HB3 LYS A 32 -10.974 -7.238 -2.097 1.00 0.59 H new ATOM 0 HG2 LYS A 32 -9.366 -9.039 -2.254 1.00 0.88 H new ATOM 0 HG3 LYS A 32 -9.149 -9.075 -0.516 1.00 0.88 H new ATOM 0 HD2 LYS A 32 -11.586 -9.685 -0.271 1.00 1.14 H new ATOM 0 HD3 LYS A 32 -11.710 -9.757 -2.018 1.00 1.14 H new ATOM 0 HE2 LYS A 32 -10.032 -11.547 -2.108 1.00 1.79 H new ATOM 0 HE3 LYS A 32 -9.759 -11.422 -0.382 1.00 1.79 H new ATOM 0 HZ1 LYS A 32 -11.230 -13.253 -0.906 1.00 2.38 H new ATOM 0 HZ2 LYS A 32 -12.060 -12.084 0.003 1.00 2.38 H new ATOM 0 HZ3 LYS A 32 -12.325 -12.204 -1.670 1.00 2.38 H new ATOM 385 N THR A 33 -8.916 -5.339 -3.216 1.00 0.49 N ATOM 386 CA THR A 33 -8.270 -5.060 -4.487 1.00 0.60 C ATOM 387 C THR A 33 -7.053 -4.150 -4.311 1.00 0.58 C ATOM 388 O THR A 33 -6.149 -4.139 -5.142 1.00 0.78 O ATOM 389 CB THR A 33 -9.262 -4.394 -5.454 1.00 0.69 C ATOM 390 OG1 THR A 33 -9.912 -3.295 -4.796 1.00 1.32 O ATOM 391 CG2 THR A 33 -10.308 -5.391 -5.932 1.00 1.25 C ATOM 0 H THR A 33 -9.715 -4.738 -3.015 1.00 0.49 H new ATOM 0 HA THR A 33 -7.935 -6.012 -4.898 1.00 0.60 H new ATOM 0 HB THR A 33 -8.708 -4.032 -6.320 1.00 0.69 H new ATOM 0 HG1 THR A 33 -9.247 -2.614 -4.563 1.00 1.32 H new ATOM 0 HG21 THR A 33 -10.998 -4.895 -6.615 1.00 1.25 H new ATOM 0 HG22 THR A 33 -9.816 -6.215 -6.448 1.00 1.25 H new ATOM 0 HG23 THR A 33 -10.860 -5.778 -5.076 1.00 1.25 H new ATOM 399 N CYS A 34 -7.037 -3.395 -3.220 1.00 0.46 N ATOM 400 CA CYS A 34 -5.972 -2.432 -2.969 1.00 0.49 C ATOM 401 C CYS A 34 -5.054 -2.918 -1.854 1.00 0.51 C ATOM 402 O CYS A 34 -4.469 -2.124 -1.121 1.00 0.63 O ATOM 403 CB CYS A 34 -6.577 -1.079 -2.606 1.00 0.45 C ATOM 404 SG CYS A 34 -7.814 -0.493 -3.806 1.00 0.58 S ATOM 0 H CYS A 34 -7.751 -3.431 -2.493 1.00 0.46 H new ATOM 0 HA CYS A 34 -5.376 -2.326 -3.875 1.00 0.49 H new ATOM 0 HB2 CYS A 34 -7.041 -1.149 -1.622 1.00 0.45 H new ATOM 0 HB3 CYS A 34 -5.778 -0.341 -2.530 1.00 0.45 H new ATOM 409 N PHE A 35 -4.936 -4.231 -1.740 1.00 0.48 N ATOM 410 CA PHE A 35 -4.112 -4.840 -0.710 1.00 0.50 C ATOM 411 C PHE A 35 -2.666 -5.003 -1.190 1.00 0.56 C ATOM 412 O PHE A 35 -1.827 -5.603 -0.521 1.00 1.05 O ATOM 413 CB PHE A 35 -4.710 -6.194 -0.316 1.00 0.48 C ATOM 414 CG PHE A 35 -4.020 -6.851 0.844 1.00 0.45 C ATOM 415 CD1 PHE A 35 -3.975 -6.232 2.081 1.00 1.09 C ATOM 416 CD2 PHE A 35 -3.415 -8.088 0.691 1.00 0.91 C ATOM 417 CE1 PHE A 35 -3.342 -6.837 3.148 1.00 1.08 C ATOM 418 CE2 PHE A 35 -2.782 -8.697 1.755 1.00 0.93 C ATOM 419 CZ PHE A 35 -2.745 -8.062 2.987 1.00 0.43 C ATOM 0 H PHE A 35 -5.404 -4.899 -2.353 1.00 0.48 H new ATOM 0 HA PHE A 35 -4.096 -4.188 0.163 1.00 0.50 H new ATOM 0 HB2 PHE A 35 -5.763 -6.057 -0.069 1.00 0.48 H new ATOM 0 HB3 PHE A 35 -4.669 -6.862 -1.176 1.00 0.48 H new ATOM 0 HD1 PHE A 35 -4.440 -5.266 2.213 1.00 1.09 H new ATOM 0 HD2 PHE A 35 -3.439 -8.580 -0.270 1.00 0.91 H new ATOM 0 HE1 PHE A 35 -3.317 -6.346 4.110 1.00 1.08 H new ATOM 0 HE2 PHE A 35 -2.318 -9.664 1.629 1.00 0.93 H new ATOM 0 HZ PHE A 35 -2.246 -8.532 3.821 1.00 0.43 H new ATOM 429 N HIS A 36 -2.372 -4.446 -2.353 1.00 0.44 N ATOM 430 CA HIS A 36 -1.043 -4.563 -2.931 1.00 0.42 C ATOM 431 C HIS A 36 -0.158 -3.380 -2.534 1.00 0.39 C ATOM 432 O HIS A 36 -0.627 -2.435 -1.903 1.00 0.52 O ATOM 433 CB HIS A 36 -1.128 -4.717 -4.453 1.00 0.60 C ATOM 434 CG HIS A 36 -1.902 -3.643 -5.145 1.00 0.57 C ATOM 435 ND1 HIS A 36 -3.144 -3.852 -5.694 1.00 0.83 N ATOM 436 CD2 HIS A 36 -1.602 -2.347 -5.378 1.00 0.88 C ATOM 437 CE1 HIS A 36 -3.576 -2.734 -6.235 1.00 1.11 C ATOM 438 NE2 HIS A 36 -2.662 -1.798 -6.056 1.00 1.15 N ATOM 0 H HIS A 36 -3.033 -3.910 -2.914 1.00 0.44 H new ATOM 0 HA HIS A 36 -0.576 -5.462 -2.529 1.00 0.42 H new ATOM 0 HB2 HIS A 36 -0.117 -4.738 -4.860 1.00 0.60 H new ATOM 0 HB3 HIS A 36 -1.584 -5.680 -4.683 1.00 0.60 H new ATOM 0 HD2 HIS A 36 -0.696 -1.837 -5.085 1.00 0.88 H new ATOM 0 HE1 HIS A 36 -4.521 -2.603 -6.741 1.00 1.11 H new ATOM 0 HE2 HIS A 36 -2.732 -0.830 -6.369 1.00 1.15 H new ATOM 447 N CYS A 37 1.114 -3.440 -2.924 1.00 0.34 N ATOM 448 CA CYS A 37 2.121 -2.483 -2.473 1.00 0.37 C ATOM 449 C CYS A 37 1.713 -1.045 -2.777 1.00 0.45 C ATOM 450 O CYS A 37 1.339 -0.705 -3.905 1.00 0.49 O ATOM 451 CB CYS A 37 3.474 -2.792 -3.122 1.00 0.37 C ATOM 452 SG CYS A 37 4.881 -1.891 -2.392 1.00 0.76 S ATOM 0 H CYS A 37 1.474 -4.152 -3.560 1.00 0.34 H new ATOM 0 HA CYS A 37 2.207 -2.583 -1.391 1.00 0.37 H new ATOM 0 HB2 CYS A 37 3.664 -3.863 -3.045 1.00 0.37 H new ATOM 0 HB3 CYS A 37 3.417 -2.554 -4.184 1.00 0.37 H new ATOM 457 N MET A 38 1.776 -0.212 -1.750 1.00 0.50 N ATOM 458 CA MET A 38 1.468 1.204 -1.880 1.00 0.59 C ATOM 459 C MET A 38 2.591 1.952 -2.589 1.00 0.62 C ATOM 460 O MET A 38 2.419 3.100 -2.993 1.00 0.75 O ATOM 461 CB MET A 38 1.206 1.817 -0.503 1.00 0.71 C ATOM 462 CG MET A 38 0.030 1.179 0.218 1.00 0.68 C ATOM 463 SD MET A 38 -1.503 1.299 -0.721 1.00 1.22 S ATOM 464 CE MET A 38 -2.607 0.352 0.322 1.00 0.92 C ATOM 0 H MET A 38 2.041 -0.496 -0.807 1.00 0.50 H new ATOM 0 HA MET A 38 0.568 1.299 -2.487 1.00 0.59 H new ATOM 0 HB2 MET A 38 2.101 1.713 0.111 1.00 0.71 H new ATOM 0 HB3 MET A 38 1.019 2.885 -0.617 1.00 0.71 H new ATOM 0 HG2 MET A 38 0.253 0.130 0.411 1.00 0.68 H new ATOM 0 HG3 MET A 38 -0.103 1.661 1.187 1.00 0.68 H new ATOM 0 HE1 MET A 38 -3.601 0.332 -0.124 1.00 0.92 H new ATOM 0 HE2 MET A 38 -2.232 -0.667 0.418 1.00 0.92 H new ATOM 0 HE3 MET A 38 -2.661 0.813 1.308 1.00 0.92 H new ATOM 474 N ALA A 39 3.736 1.300 -2.748 1.00 0.58 N ATOM 475 CA ALA A 39 4.891 1.951 -3.347 1.00 0.68 C ATOM 476 C ALA A 39 5.041 1.598 -4.824 1.00 0.70 C ATOM 477 O ALA A 39 4.898 2.461 -5.687 1.00 0.91 O ATOM 478 CB ALA A 39 6.155 1.599 -2.581 1.00 0.69 C ATOM 0 H ALA A 39 3.888 0.330 -2.473 1.00 0.58 H new ATOM 0 HA ALA A 39 4.730 3.027 -3.286 1.00 0.68 H new ATOM 0 HB1 ALA A 39 7.010 2.094 -3.042 1.00 0.69 H new ATOM 0 HB2 ALA A 39 6.058 1.930 -1.547 1.00 0.69 H new ATOM 0 HB3 ALA A 39 6.305 0.520 -2.603 1.00 0.69 H new ATOM 484 N CYS A 40 5.315 0.329 -5.116 1.00 0.62 N ATOM 485 CA CYS A 40 5.606 -0.084 -6.487 1.00 0.68 C ATOM 486 C CYS A 40 4.386 -0.714 -7.150 1.00 0.75 C ATOM 487 O CYS A 40 4.420 -1.049 -8.335 1.00 1.38 O ATOM 488 CB CYS A 40 6.770 -1.076 -6.503 1.00 0.67 C ATOM 489 SG CYS A 40 6.399 -2.659 -5.686 1.00 0.71 S ATOM 0 H CYS A 40 5.342 -0.425 -4.429 1.00 0.62 H new ATOM 0 HA CYS A 40 5.879 0.808 -7.051 1.00 0.68 H new ATOM 0 HB2 CYS A 40 7.055 -1.270 -7.537 1.00 0.67 H new ATOM 0 HB3 CYS A 40 7.631 -0.619 -6.015 1.00 0.67 H new ATOM 494 N ARG A 41 3.318 -0.881 -6.370 1.00 0.60 N ATOM 495 CA ARG A 41 2.076 -1.490 -6.850 1.00 0.61 C ATOM 496 C ARG A 41 2.238 -2.986 -7.108 1.00 0.53 C ATOM 497 O ARG A 41 1.426 -3.600 -7.803 1.00 0.68 O ATOM 498 CB ARG A 41 1.555 -0.776 -8.102 1.00 0.78 C ATOM 499 CG ARG A 41 0.315 0.063 -7.845 1.00 1.14 C ATOM 500 CD ARG A 41 0.487 0.972 -6.639 1.00 1.17 C ATOM 501 NE ARG A 41 -0.703 1.780 -6.391 1.00 1.62 N ATOM 502 CZ ARG A 41 -1.251 1.958 -5.192 1.00 1.99 C ATOM 503 NH1 ARG A 41 -0.779 1.313 -4.129 1.00 2.00 N ATOM 504 NH2 ARG A 41 -2.289 2.771 -5.061 1.00 2.78 N ATOM 0 H ARG A 41 3.289 -0.599 -5.390 1.00 0.60 H new ATOM 0 HA ARG A 41 1.337 -1.372 -6.058 1.00 0.61 H new ATOM 0 HB2 ARG A 41 2.342 -0.136 -8.500 1.00 0.78 H new ATOM 0 HB3 ARG A 41 1.330 -1.518 -8.868 1.00 0.78 H new ATOM 0 HG2 ARG A 41 0.095 0.666 -8.726 1.00 1.14 H new ATOM 0 HG3 ARG A 41 -0.541 -0.593 -7.686 1.00 1.14 H new ATOM 0 HD2 ARG A 41 0.706 0.369 -5.758 1.00 1.17 H new ATOM 0 HD3 ARG A 41 1.344 1.627 -6.798 1.00 1.17 H new ATOM 0 HE ARG A 41 -1.143 2.238 -7.189 1.00 1.62 H new ATOM 0 HH11 ARG A 41 0.010 0.675 -4.229 1.00 2.00 H new ATOM 0 HH12 ARG A 41 -1.206 1.457 -3.214 1.00 2.00 H new ATOM 0 HH21 ARG A 41 -2.663 3.256 -5.877 1.00 2.78 H new ATOM 0 HH22 ARG A 41 -2.714 2.912 -4.145 1.00 2.78 H new ATOM 518 N LYS A 42 3.294 -3.567 -6.548 1.00 0.43 N ATOM 519 CA LYS A 42 3.467 -5.013 -6.544 1.00 0.42 C ATOM 520 C LYS A 42 2.290 -5.659 -5.829 1.00 0.36 C ATOM 521 O LYS A 42 1.892 -5.206 -4.760 1.00 0.35 O ATOM 522 CB LYS A 42 4.774 -5.380 -5.832 1.00 0.46 C ATOM 523 CG LYS A 42 5.030 -6.873 -5.722 1.00 0.51 C ATOM 524 CD LYS A 42 5.134 -7.520 -7.088 1.00 1.00 C ATOM 525 CE LYS A 42 5.454 -8.998 -6.975 1.00 1.15 C ATOM 526 NZ LYS A 42 5.461 -9.657 -8.304 1.00 1.80 N ATOM 0 H LYS A 42 4.046 -3.054 -6.089 1.00 0.43 H new ATOM 0 HA LYS A 42 3.511 -5.375 -7.571 1.00 0.42 H new ATOM 0 HB2 LYS A 42 5.606 -4.919 -6.365 1.00 0.46 H new ATOM 0 HB3 LYS A 42 4.761 -4.951 -4.830 1.00 0.46 H new ATOM 0 HG2 LYS A 42 5.951 -7.045 -5.165 1.00 0.51 H new ATOM 0 HG3 LYS A 42 4.224 -7.341 -5.157 1.00 0.51 H new ATOM 0 HD2 LYS A 42 4.196 -7.389 -7.627 1.00 1.00 H new ATOM 0 HD3 LYS A 42 5.909 -7.022 -7.671 1.00 1.00 H new ATOM 0 HE2 LYS A 42 6.427 -9.125 -6.500 1.00 1.15 H new ATOM 0 HE3 LYS A 42 4.719 -9.482 -6.332 1.00 1.15 H new ATOM 0 HZ1 LYS A 42 5.683 -10.667 -8.190 1.00 1.80 H new ATOM 0 HZ2 LYS A 42 4.525 -9.556 -8.746 1.00 1.80 H new ATOM 0 HZ3 LYS A 42 6.180 -9.211 -8.909 1.00 1.80 H new ATOM 540 N ALA A 43 1.720 -6.695 -6.422 1.00 0.41 N ATOM 541 CA ALA A 43 0.584 -7.369 -5.818 1.00 0.42 C ATOM 542 C ALA A 43 1.020 -8.133 -4.569 1.00 0.39 C ATOM 543 O ALA A 43 1.987 -8.894 -4.608 1.00 0.54 O ATOM 544 CB ALA A 43 -0.060 -8.310 -6.822 1.00 0.53 C ATOM 0 H ALA A 43 2.023 -7.085 -7.315 1.00 0.41 H new ATOM 0 HA ALA A 43 -0.151 -6.621 -5.522 1.00 0.42 H new ATOM 0 HB1 ALA A 43 -0.910 -8.810 -6.358 1.00 0.53 H new ATOM 0 HB2 ALA A 43 -0.401 -7.741 -7.687 1.00 0.53 H new ATOM 0 HB3 ALA A 43 0.669 -9.055 -7.142 1.00 0.53 H new ATOM 550 N LEU A 44 0.312 -7.933 -3.464 1.00 0.35 N ATOM 551 CA LEU A 44 0.688 -8.557 -2.199 1.00 0.34 C ATOM 552 C LEU A 44 -0.297 -9.632 -1.779 1.00 0.41 C ATOM 553 O LEU A 44 -1.493 -9.556 -2.070 1.00 0.47 O ATOM 554 CB LEU A 44 0.786 -7.524 -1.070 1.00 0.31 C ATOM 555 CG LEU A 44 2.185 -6.988 -0.769 1.00 0.25 C ATOM 556 CD1 LEU A 44 3.177 -8.128 -0.638 1.00 0.28 C ATOM 557 CD2 LEU A 44 2.636 -6.020 -1.842 1.00 0.27 C ATOM 0 H LEU A 44 -0.522 -7.347 -3.417 1.00 0.35 H new ATOM 0 HA LEU A 44 1.664 -9.012 -2.369 1.00 0.34 H new ATOM 0 HB2 LEU A 44 0.142 -6.681 -1.320 1.00 0.31 H new ATOM 0 HB3 LEU A 44 0.387 -7.972 -0.160 1.00 0.31 H new ATOM 0 HG LEU A 44 2.143 -6.452 0.179 1.00 0.25 H new ATOM 0 HD11 LEU A 44 4.167 -7.726 -0.424 1.00 0.28 H new ATOM 0 HD12 LEU A 44 2.869 -8.787 0.174 1.00 0.28 H new ATOM 0 HD13 LEU A 44 3.208 -8.692 -1.570 1.00 0.28 H new ATOM 0 HD21 LEU A 44 3.634 -5.653 -1.604 1.00 0.27 H new ATOM 0 HD22 LEU A 44 2.656 -6.529 -2.806 1.00 0.27 H new ATOM 0 HD23 LEU A 44 1.942 -5.180 -1.889 1.00 0.27 H new ATOM 569 N ASP A 45 0.220 -10.633 -1.090 1.00 0.47 N ATOM 570 CA ASP A 45 -0.605 -11.641 -0.454 1.00 0.57 C ATOM 571 C ASP A 45 -0.408 -11.548 1.054 1.00 0.55 C ATOM 572 O ASP A 45 0.591 -10.983 1.498 1.00 0.54 O ATOM 573 CB ASP A 45 -0.234 -13.040 -0.962 1.00 0.71 C ATOM 574 CG ASP A 45 -1.020 -14.140 -0.275 1.00 1.35 C ATOM 575 OD1 ASP A 45 -2.150 -14.434 -0.719 1.00 1.65 O ATOM 576 OD2 ASP A 45 -0.508 -14.727 0.696 1.00 2.17 O ATOM 0 H ASP A 45 1.222 -10.769 -0.956 1.00 0.47 H new ATOM 0 HA ASP A 45 -1.653 -11.468 -0.699 1.00 0.57 H new ATOM 0 HB2 ASP A 45 -0.410 -13.090 -2.037 1.00 0.71 H new ATOM 0 HB3 ASP A 45 0.831 -13.208 -0.805 1.00 0.71 H new ATOM 581 N SER A 46 -1.332 -12.090 1.836 1.00 0.66 N ATOM 582 CA SER A 46 -1.222 -12.049 3.295 1.00 0.71 C ATOM 583 C SER A 46 0.118 -12.620 3.770 1.00 0.65 C ATOM 584 O SER A 46 0.649 -12.219 4.811 1.00 0.73 O ATOM 585 CB SER A 46 -2.374 -12.835 3.923 1.00 0.90 C ATOM 586 OG SER A 46 -3.628 -12.360 3.457 1.00 1.58 O ATOM 0 H SER A 46 -2.166 -12.563 1.489 1.00 0.66 H new ATOM 0 HA SER A 46 -1.275 -11.007 3.610 1.00 0.71 H new ATOM 0 HB2 SER A 46 -2.270 -13.893 3.683 1.00 0.90 H new ATOM 0 HB3 SER A 46 -2.329 -12.748 5.009 1.00 0.90 H new ATOM 0 HG SER A 46 -4.349 -12.879 3.871 1.00 1.58 H new ATOM 592 N THR A 47 0.671 -13.537 2.993 1.00 0.63 N ATOM 593 CA THR A 47 1.920 -14.190 3.342 1.00 0.71 C ATOM 594 C THR A 47 3.133 -13.292 3.072 1.00 0.63 C ATOM 595 O THR A 47 4.159 -13.404 3.743 1.00 0.85 O ATOM 596 CB THR A 47 2.084 -15.494 2.538 1.00 0.89 C ATOM 597 OG1 THR A 47 0.821 -16.166 2.426 1.00 1.60 O ATOM 598 CG2 THR A 47 3.093 -16.415 3.200 1.00 1.71 C ATOM 0 H THR A 47 0.269 -13.847 2.108 1.00 0.63 H new ATOM 0 HA THR A 47 1.877 -14.405 4.410 1.00 0.71 H new ATOM 0 HB THR A 47 2.448 -15.236 1.544 1.00 0.89 H new ATOM 0 HG1 THR A 47 0.354 -15.853 1.623 1.00 1.60 H new ATOM 0 HG21 THR A 47 3.191 -17.329 2.614 1.00 1.71 H new ATOM 0 HG22 THR A 47 4.060 -15.915 3.257 1.00 1.71 H new ATOM 0 HG23 THR A 47 2.754 -16.664 4.205 1.00 1.71 H new ATOM 606 N THR A 48 3.009 -12.388 2.107 1.00 0.46 N ATOM 607 CA THR A 48 4.168 -11.660 1.606 1.00 0.43 C ATOM 608 C THR A 48 4.181 -10.182 2.002 1.00 0.33 C ATOM 609 O THR A 48 5.233 -9.546 1.972 1.00 0.36 O ATOM 610 CB THR A 48 4.256 -11.776 0.069 1.00 0.50 C ATOM 611 OG1 THR A 48 2.980 -11.481 -0.522 1.00 0.51 O ATOM 612 CG2 THR A 48 4.697 -13.173 -0.344 1.00 0.66 C ATOM 0 H THR A 48 2.126 -12.143 1.659 1.00 0.46 H new ATOM 0 HA THR A 48 5.036 -12.125 2.073 1.00 0.43 H new ATOM 0 HB THR A 48 4.995 -11.057 -0.284 1.00 0.50 H new ATOM 0 HG1 THR A 48 3.046 -11.556 -1.497 1.00 0.51 H new ATOM 0 HG21 THR A 48 4.752 -13.231 -1.431 1.00 0.66 H new ATOM 0 HG22 THR A 48 5.678 -13.385 0.081 1.00 0.66 H new ATOM 0 HG23 THR A 48 3.977 -13.905 0.022 1.00 0.66 H new ATOM 620 N VAL A 49 3.028 -9.633 2.370 1.00 0.33 N ATOM 621 CA VAL A 49 2.939 -8.205 2.681 1.00 0.30 C ATOM 622 C VAL A 49 3.716 -7.832 3.940 1.00 0.30 C ATOM 623 O VAL A 49 3.655 -8.526 4.960 1.00 0.36 O ATOM 624 CB VAL A 49 1.472 -7.729 2.814 1.00 0.35 C ATOM 625 CG1 VAL A 49 0.672 -8.674 3.693 1.00 0.46 C ATOM 626 CG2 VAL A 49 1.402 -6.316 3.374 1.00 0.51 C ATOM 0 H VAL A 49 2.150 -10.145 2.460 1.00 0.33 H new ATOM 0 HA VAL A 49 3.396 -7.692 1.835 1.00 0.30 H new ATOM 0 HB VAL A 49 1.037 -7.728 1.815 1.00 0.35 H new ATOM 0 HG11 VAL A 49 -0.355 -8.317 3.770 1.00 0.46 H new ATOM 0 HG12 VAL A 49 0.677 -9.672 3.254 1.00 0.46 H new ATOM 0 HG13 VAL A 49 1.119 -8.712 4.687 1.00 0.46 H new ATOM 0 HG21 VAL A 49 0.360 -6.008 3.456 1.00 0.51 H new ATOM 0 HG22 VAL A 49 1.866 -6.292 4.360 1.00 0.51 H new ATOM 0 HG23 VAL A 49 1.930 -5.634 2.708 1.00 0.51 H new ATOM 636 N ALA A 50 4.457 -6.736 3.852 1.00 0.29 N ATOM 637 CA ALA A 50 5.155 -6.187 4.996 1.00 0.34 C ATOM 638 C ALA A 50 4.422 -4.955 5.503 1.00 0.34 C ATOM 639 O ALA A 50 4.449 -3.896 4.872 1.00 0.36 O ATOM 640 CB ALA A 50 6.589 -5.832 4.628 1.00 0.38 C ATOM 0 H ALA A 50 4.588 -6.208 2.989 1.00 0.29 H new ATOM 0 HA ALA A 50 5.180 -6.938 5.785 1.00 0.34 H new ATOM 0 HB1 ALA A 50 7.097 -5.421 5.500 1.00 0.38 H new ATOM 0 HB2 ALA A 50 7.111 -6.728 4.292 1.00 0.38 H new ATOM 0 HB3 ALA A 50 6.587 -5.092 3.827 1.00 0.38 H new ATOM 646 N ALA A 51 3.760 -5.097 6.634 1.00 0.39 N ATOM 647 CA ALA A 51 3.072 -3.987 7.257 1.00 0.42 C ATOM 648 C ALA A 51 3.969 -3.318 8.284 1.00 0.48 C ATOM 649 O ALA A 51 4.545 -3.983 9.148 1.00 0.68 O ATOM 650 CB ALA A 51 1.782 -4.463 7.903 1.00 0.54 C ATOM 0 H ALA A 51 3.685 -5.978 7.143 1.00 0.39 H new ATOM 0 HA ALA A 51 2.824 -3.254 6.489 1.00 0.42 H new ATOM 0 HB1 ALA A 51 1.274 -3.618 8.368 1.00 0.54 H new ATOM 0 HB2 ALA A 51 1.135 -4.902 7.143 1.00 0.54 H new ATOM 0 HB3 ALA A 51 2.010 -5.212 8.662 1.00 0.54 H new ATOM 656 N HIS A 52 4.099 -2.008 8.179 1.00 0.56 N ATOM 657 CA HIS A 52 4.898 -1.243 9.121 1.00 0.64 C ATOM 658 C HIS A 52 4.005 -0.296 9.910 1.00 0.68 C ATOM 659 O HIS A 52 3.712 0.802 9.449 1.00 0.71 O ATOM 660 CB HIS A 52 5.999 -0.453 8.400 1.00 0.74 C ATOM 661 CG HIS A 52 6.891 0.315 9.336 1.00 0.93 C ATOM 662 ND1 HIS A 52 8.059 -0.199 9.855 1.00 1.45 N ATOM 663 CD2 HIS A 52 6.759 1.553 9.872 1.00 1.28 C ATOM 664 CE1 HIS A 52 8.604 0.689 10.669 1.00 1.49 C ATOM 665 NE2 HIS A 52 7.834 1.761 10.700 1.00 1.32 N ATOM 0 H HIS A 52 3.660 -1.449 7.448 1.00 0.56 H new ATOM 0 HA HIS A 52 5.378 -1.941 9.807 1.00 0.64 H new ATOM 0 HB2 HIS A 52 6.607 -1.143 7.814 1.00 0.74 H new ATOM 0 HB3 HIS A 52 5.538 0.241 7.698 1.00 0.74 H new ATOM 0 HD2 HIS A 52 5.955 2.249 9.682 1.00 1.28 H new ATOM 0 HE1 HIS A 52 9.525 0.559 11.217 1.00 1.49 H new ATOM 0 HE2 HIS A 52 8.009 2.603 11.248 1.00 1.32 H new ATOM 674 N GLU A 53 3.578 -0.746 11.088 1.00 0.82 N ATOM 675 CA GLU A 53 2.758 0.053 12.003 1.00 0.97 C ATOM 676 C GLU A 53 1.410 0.432 11.379 1.00 0.94 C ATOM 677 O GLU A 53 0.395 -0.208 11.651 1.00 1.26 O ATOM 678 CB GLU A 53 3.527 1.296 12.463 1.00 1.10 C ATOM 679 CG GLU A 53 4.869 0.959 13.098 1.00 1.47 C ATOM 680 CD GLU A 53 5.601 2.176 13.620 1.00 1.74 C ATOM 681 OE1 GLU A 53 5.380 2.542 14.791 1.00 2.36 O ATOM 682 OE2 GLU A 53 6.403 2.766 12.864 1.00 2.26 O ATOM 0 H GLU A 53 3.791 -1.680 11.439 1.00 0.82 H new ATOM 0 HA GLU A 53 2.540 -0.561 12.877 1.00 0.97 H new ATOM 0 HB2 GLU A 53 3.689 1.954 11.609 1.00 1.10 H new ATOM 0 HB3 GLU A 53 2.920 1.849 13.180 1.00 1.10 H new ATOM 0 HG2 GLU A 53 4.711 0.258 13.918 1.00 1.47 H new ATOM 0 HG3 GLU A 53 5.495 0.453 12.363 1.00 1.47 H new ATOM 689 N SER A 54 1.392 1.453 10.537 1.00 0.83 N ATOM 690 CA SER A 54 0.161 1.867 9.883 1.00 0.94 C ATOM 691 C SER A 54 0.345 1.916 8.370 1.00 0.85 C ATOM 692 O SER A 54 -0.344 2.657 7.666 1.00 1.06 O ATOM 693 CB SER A 54 -0.302 3.223 10.430 1.00 1.17 C ATOM 694 OG SER A 54 0.741 4.191 10.387 1.00 1.85 O ATOM 0 H SER A 54 2.212 2.008 10.291 1.00 0.83 H new ATOM 0 HA SER A 54 -0.614 1.132 10.099 1.00 0.94 H new ATOM 0 HB2 SER A 54 -1.153 3.579 9.849 1.00 1.17 H new ATOM 0 HB3 SER A 54 -0.645 3.103 11.458 1.00 1.17 H new ATOM 0 HG SER A 54 0.411 5.043 10.741 1.00 1.85 H new ATOM 700 N GLU A 55 1.275 1.111 7.878 1.00 0.70 N ATOM 701 CA GLU A 55 1.585 1.070 6.456 1.00 0.72 C ATOM 702 C GLU A 55 1.686 -0.368 5.968 1.00 0.62 C ATOM 703 O GLU A 55 1.826 -1.286 6.768 1.00 0.87 O ATOM 704 CB GLU A 55 2.902 1.789 6.183 1.00 0.88 C ATOM 705 CG GLU A 55 2.867 3.273 6.497 1.00 1.09 C ATOM 706 CD GLU A 55 4.246 3.888 6.474 1.00 1.79 C ATOM 707 OE1 GLU A 55 4.687 4.314 5.388 1.00 2.34 O ATOM 708 OE2 GLU A 55 4.893 3.956 7.539 1.00 2.50 O ATOM 0 H GLU A 55 1.832 0.473 8.447 1.00 0.70 H new ATOM 0 HA GLU A 55 0.779 1.571 5.920 1.00 0.72 H new ATOM 0 HB2 GLU A 55 3.690 1.321 6.773 1.00 0.88 H new ATOM 0 HB3 GLU A 55 3.167 1.655 5.134 1.00 0.88 H new ATOM 0 HG2 GLU A 55 2.231 3.782 5.773 1.00 1.09 H new ATOM 0 HG3 GLU A 55 2.418 3.426 7.479 1.00 1.09 H new ATOM 715 N ILE A 56 1.619 -0.552 4.656 1.00 0.51 N ATOM 716 CA ILE A 56 1.723 -1.870 4.039 1.00 0.40 C ATOM 717 C ILE A 56 2.429 -1.769 2.689 1.00 0.36 C ATOM 718 O ILE A 56 2.063 -0.947 1.845 1.00 0.42 O ATOM 719 CB ILE A 56 0.327 -2.538 3.878 1.00 0.44 C ATOM 720 CG1 ILE A 56 0.218 -3.294 2.548 1.00 0.42 C ATOM 721 CG2 ILE A 56 -0.784 -1.505 3.998 1.00 0.59 C ATOM 722 CD1 ILE A 56 -1.136 -3.926 2.314 1.00 0.51 C ATOM 0 H ILE A 56 1.491 0.208 3.988 1.00 0.51 H new ATOM 0 HA ILE A 56 2.315 -2.502 4.700 1.00 0.40 H new ATOM 0 HB ILE A 56 0.214 -3.262 4.684 1.00 0.44 H new ATOM 0 HG12 ILE A 56 0.433 -2.606 1.731 1.00 0.42 H new ATOM 0 HG13 ILE A 56 0.981 -4.072 2.519 1.00 0.42 H new ATOM 0 HG21 ILE A 56 -1.751 -1.995 3.882 1.00 0.59 H new ATOM 0 HG22 ILE A 56 -0.734 -1.029 4.977 1.00 0.59 H new ATOM 0 HG23 ILE A 56 -0.664 -0.750 3.221 1.00 0.59 H new ATOM 0 HD11 ILE A 56 -1.136 -4.442 1.354 1.00 0.51 H new ATOM 0 HD12 ILE A 56 -1.347 -4.640 3.110 1.00 0.51 H new ATOM 0 HD13 ILE A 56 -1.903 -3.152 2.309 1.00 0.51 H new ATOM 734 N TYR A 57 3.471 -2.575 2.510 1.00 0.30 N ATOM 735 CA TYR A 57 4.232 -2.590 1.268 1.00 0.31 C ATOM 736 C TYR A 57 4.728 -3.990 0.969 1.00 0.25 C ATOM 737 O TYR A 57 4.542 -4.910 1.768 1.00 0.25 O ATOM 738 CB TYR A 57 5.454 -1.660 1.346 1.00 0.39 C ATOM 739 CG TYR A 57 5.157 -0.236 1.743 1.00 0.42 C ATOM 740 CD1 TYR A 57 5.130 0.138 3.079 1.00 1.12 C ATOM 741 CD2 TYR A 57 4.913 0.735 0.784 1.00 1.06 C ATOM 742 CE1 TYR A 57 4.862 1.438 3.449 1.00 1.17 C ATOM 743 CE2 TYR A 57 4.645 2.041 1.146 1.00 1.11 C ATOM 744 CZ TYR A 57 4.619 2.387 2.481 1.00 0.63 C ATOM 745 OH TYR A 57 4.351 3.690 2.849 1.00 0.76 O ATOM 0 H TYR A 57 3.808 -3.230 3.215 1.00 0.30 H new ATOM 0 HA TYR A 57 3.563 -2.245 0.480 1.00 0.31 H new ATOM 0 HB2 TYR A 57 6.163 -2.078 2.060 1.00 0.39 H new ATOM 0 HB3 TYR A 57 5.947 -1.653 0.374 1.00 0.39 H new ATOM 0 HD1 TYR A 57 5.322 -0.602 3.842 1.00 1.12 H new ATOM 0 HD2 TYR A 57 4.933 0.466 -0.262 1.00 1.06 H new ATOM 0 HE1 TYR A 57 4.843 1.712 4.494 1.00 1.17 H new ATOM 0 HE2 TYR A 57 4.457 2.787 0.388 1.00 1.11 H new ATOM 0 HH TYR A 57 4.811 3.894 3.690 1.00 0.76 H new ATOM 755 N CYS A 58 5.348 -4.151 -0.187 1.00 0.26 N ATOM 756 CA CYS A 58 6.047 -5.377 -0.490 1.00 0.27 C ATOM 757 C CYS A 58 7.381 -5.372 0.250 1.00 0.28 C ATOM 758 O CYS A 58 7.855 -4.320 0.690 1.00 0.35 O ATOM 759 CB CYS A 58 6.270 -5.507 -1.999 1.00 0.46 C ATOM 760 SG CYS A 58 7.620 -4.475 -2.651 1.00 0.91 S ATOM 0 H CYS A 58 5.379 -3.448 -0.926 1.00 0.26 H new ATOM 0 HA CYS A 58 5.451 -6.231 -0.167 1.00 0.27 H new ATOM 0 HB2 CYS A 58 6.480 -6.550 -2.234 1.00 0.46 H new ATOM 0 HB3 CYS A 58 5.346 -5.244 -2.515 1.00 0.46 H new ATOM 765 N LYS A 59 7.987 -6.540 0.382 1.00 0.34 N ATOM 766 CA LYS A 59 9.241 -6.664 1.110 1.00 0.41 C ATOM 767 C LYS A 59 10.405 -6.078 0.312 1.00 0.41 C ATOM 768 O LYS A 59 11.520 -5.952 0.818 1.00 0.48 O ATOM 769 CB LYS A 59 9.506 -8.125 1.460 1.00 0.55 C ATOM 770 CG LYS A 59 8.472 -8.708 2.414 1.00 0.64 C ATOM 771 CD LYS A 59 8.744 -10.171 2.724 1.00 0.87 C ATOM 772 CE LYS A 59 8.646 -11.034 1.475 1.00 1.30 C ATOM 773 NZ LYS A 59 8.882 -12.469 1.773 1.00 1.96 N ATOM 0 H LYS A 59 7.633 -7.415 -0.004 1.00 0.34 H new ATOM 0 HA LYS A 59 9.155 -6.094 2.035 1.00 0.41 H new ATOM 0 HB2 LYS A 59 9.520 -8.715 0.544 1.00 0.55 H new ATOM 0 HB3 LYS A 59 10.495 -8.211 1.909 1.00 0.55 H new ATOM 0 HG2 LYS A 59 8.471 -8.135 3.341 1.00 0.64 H new ATOM 0 HG3 LYS A 59 7.479 -8.609 1.977 1.00 0.64 H new ATOM 0 HD2 LYS A 59 9.738 -10.273 3.161 1.00 0.87 H new ATOM 0 HD3 LYS A 59 8.031 -10.525 3.469 1.00 0.87 H new ATOM 0 HE2 LYS A 59 7.659 -10.914 1.027 1.00 1.30 H new ATOM 0 HE3 LYS A 59 9.374 -10.692 0.739 1.00 1.30 H new ATOM 0 HZ1 LYS A 59 8.806 -13.023 0.896 1.00 1.96 H new ATOM 0 HZ2 LYS A 59 9.833 -12.588 2.177 1.00 1.96 H new ATOM 0 HZ3 LYS A 59 8.172 -12.803 2.456 1.00 1.96 H new ATOM 787 N VAL A 60 10.136 -5.705 -0.935 1.00 0.44 N ATOM 788 CA VAL A 60 11.143 -5.078 -1.770 1.00 0.52 C ATOM 789 C VAL A 60 11.272 -3.606 -1.402 1.00 0.48 C ATOM 790 O VAL A 60 12.359 -3.134 -1.080 1.00 0.52 O ATOM 791 CB VAL A 60 10.810 -5.219 -3.269 1.00 0.62 C ATOM 792 CG1 VAL A 60 11.885 -4.571 -4.126 1.00 0.85 C ATOM 793 CG2 VAL A 60 10.647 -6.684 -3.643 1.00 0.78 C ATOM 0 H VAL A 60 9.229 -5.828 -1.385 1.00 0.44 H new ATOM 0 HA VAL A 60 12.091 -5.587 -1.592 1.00 0.52 H new ATOM 0 HB VAL A 60 9.868 -4.704 -3.456 1.00 0.62 H new ATOM 0 HG11 VAL A 60 11.628 -4.684 -5.179 1.00 0.85 H new ATOM 0 HG12 VAL A 60 11.956 -3.511 -3.881 1.00 0.85 H new ATOM 0 HG13 VAL A 60 12.844 -5.053 -3.933 1.00 0.85 H new ATOM 0 HG21 VAL A 60 10.412 -6.765 -4.704 1.00 0.78 H new ATOM 0 HG22 VAL A 60 11.574 -7.218 -3.435 1.00 0.78 H new ATOM 0 HG23 VAL A 60 9.838 -7.121 -3.058 1.00 0.78 H new ATOM 803 N CYS A 61 10.149 -2.895 -1.405 1.00 0.44 N ATOM 804 CA CYS A 61 10.142 -1.484 -1.032 1.00 0.46 C ATOM 805 C CYS A 61 10.457 -1.317 0.446 1.00 0.43 C ATOM 806 O CYS A 61 11.080 -0.335 0.851 1.00 0.49 O ATOM 807 CB CYS A 61 8.799 -0.842 -1.363 1.00 0.49 C ATOM 808 SG CYS A 61 8.386 -0.893 -3.132 1.00 0.64 S ATOM 0 H CYS A 61 9.236 -3.270 -1.660 1.00 0.44 H new ATOM 0 HA CYS A 61 10.916 -0.979 -1.610 1.00 0.46 H new ATOM 0 HB2 CYS A 61 8.015 -1.349 -0.800 1.00 0.49 H new ATOM 0 HB3 CYS A 61 8.810 0.196 -1.031 1.00 0.49 H new ATOM 813 N TYR A 62 10.029 -2.283 1.253 1.00 0.38 N ATOM 814 CA TYR A 62 10.346 -2.271 2.673 1.00 0.42 C ATOM 815 C TYR A 62 11.855 -2.416 2.857 1.00 0.48 C ATOM 816 O TYR A 62 12.452 -1.792 3.736 1.00 0.55 O ATOM 817 CB TYR A 62 9.607 -3.396 3.403 1.00 0.46 C ATOM 818 CG TYR A 62 9.519 -3.188 4.900 1.00 0.54 C ATOM 819 CD1 TYR A 62 10.527 -3.633 5.747 1.00 0.65 C ATOM 820 CD2 TYR A 62 8.430 -2.536 5.464 1.00 0.60 C ATOM 821 CE1 TYR A 62 10.452 -3.432 7.111 1.00 0.77 C ATOM 822 CE2 TYR A 62 8.348 -2.335 6.828 1.00 0.73 C ATOM 823 CZ TYR A 62 9.360 -2.783 7.648 1.00 0.80 C ATOM 824 OH TYR A 62 9.287 -2.570 9.008 1.00 0.94 O ATOM 0 H TYR A 62 9.466 -3.077 0.949 1.00 0.38 H new ATOM 0 HA TYR A 62 10.021 -1.323 3.101 1.00 0.42 H new ATOM 0 HB2 TYR A 62 8.599 -3.482 2.996 1.00 0.46 H new ATOM 0 HB3 TYR A 62 10.113 -4.341 3.204 1.00 0.46 H new ATOM 0 HD1 TYR A 62 11.383 -4.144 5.332 1.00 0.65 H new ATOM 0 HD2 TYR A 62 7.635 -2.180 4.826 1.00 0.60 H new ATOM 0 HE1 TYR A 62 11.245 -3.782 7.755 1.00 0.77 H new ATOM 0 HE2 TYR A 62 7.493 -1.828 7.250 1.00 0.73 H new ATOM 0 HH TYR A 62 8.583 -1.916 9.199 1.00 0.94 H new ATOM 834 N GLY A 63 12.465 -3.227 2.002 1.00 0.51 N ATOM 835 CA GLY A 63 13.903 -3.401 2.035 1.00 0.62 C ATOM 836 C GLY A 63 14.645 -2.226 1.434 1.00 0.64 C ATOM 837 O GLY A 63 15.820 -2.022 1.715 1.00 0.80 O ATOM 0 H GLY A 63 11.986 -3.770 1.283 1.00 0.51 H new ATOM 0 HA2 GLY A 63 14.225 -3.540 3.067 1.00 0.62 H new ATOM 0 HA3 GLY A 63 14.168 -4.309 1.493 1.00 0.62 H new ATOM 841 N ARG A 64 13.963 -1.457 0.601 1.00 0.60 N ATOM 842 CA ARG A 64 14.556 -0.272 -0.006 1.00 0.68 C ATOM 843 C ARG A 64 14.518 0.903 0.961 1.00 0.71 C ATOM 844 O ARG A 64 15.539 1.539 1.218 1.00 0.84 O ATOM 845 CB ARG A 64 13.828 0.092 -1.304 1.00 0.73 C ATOM 846 CG ARG A 64 14.025 -0.923 -2.415 1.00 1.17 C ATOM 847 CD ARG A 64 13.236 -0.549 -3.657 1.00 1.29 C ATOM 848 NE ARG A 64 13.469 -1.491 -4.748 1.00 1.76 N ATOM 849 CZ ARG A 64 12.786 -1.496 -5.890 1.00 2.22 C ATOM 850 NH1 ARG A 64 11.782 -0.646 -6.078 1.00 2.24 N ATOM 851 NH2 ARG A 64 13.091 -2.370 -6.841 1.00 3.11 N ATOM 0 H ARG A 64 12.996 -1.631 0.328 1.00 0.60 H new ATOM 0 HA ARG A 64 15.596 -0.497 -0.241 1.00 0.68 H new ATOM 0 HB2 ARG A 64 12.762 0.191 -1.098 1.00 0.73 H new ATOM 0 HB3 ARG A 64 14.178 1.066 -1.646 1.00 0.73 H new ATOM 0 HG2 ARG A 64 15.084 -0.992 -2.663 1.00 1.17 H new ATOM 0 HG3 ARG A 64 13.714 -1.908 -2.068 1.00 1.17 H new ATOM 0 HD2 ARG A 64 12.173 -0.524 -3.419 1.00 1.29 H new ATOM 0 HD3 ARG A 64 13.515 0.455 -3.977 1.00 1.29 H new ATOM 0 HE ARG A 64 14.202 -2.190 -4.627 1.00 1.76 H new ATOM 0 HH11 ARG A 64 11.530 0.016 -5.344 1.00 2.24 H new ATOM 0 HH12 ARG A 64 11.263 -0.656 -6.956 1.00 2.24 H new ATOM 0 HH21 ARG A 64 13.849 -3.037 -6.696 1.00 3.11 H new ATOM 0 HH22 ARG A 64 12.568 -2.374 -7.717 1.00 3.11 H new ATOM 865 N ARG A 65 13.341 1.171 1.504 1.00 0.67 N ATOM 866 CA ARG A 65 13.156 2.282 2.431 1.00 0.77 C ATOM 867 C ARG A 65 13.961 2.062 3.709 1.00 0.83 C ATOM 868 O ARG A 65 14.685 2.952 4.155 1.00 0.97 O ATOM 869 CB ARG A 65 11.669 2.450 2.763 1.00 0.84 C ATOM 870 CG ARG A 65 11.382 3.541 3.785 1.00 1.33 C ATOM 871 CD ARG A 65 9.888 3.693 4.026 1.00 1.31 C ATOM 872 NE ARG A 65 9.592 4.603 5.134 1.00 1.86 N ATOM 873 CZ ARG A 65 8.368 4.813 5.619 1.00 2.08 C ATOM 874 NH1 ARG A 65 7.325 4.184 5.094 1.00 1.79 N ATOM 875 NH2 ARG A 65 8.194 5.650 6.633 1.00 2.98 N ATOM 0 H ARG A 65 12.494 0.633 1.319 1.00 0.67 H new ATOM 0 HA ARG A 65 13.517 3.192 1.953 1.00 0.77 H new ATOM 0 HB2 ARG A 65 11.125 2.674 1.845 1.00 0.84 H new ATOM 0 HB3 ARG A 65 11.282 1.503 3.139 1.00 0.84 H new ATOM 0 HG2 ARG A 65 11.882 3.303 4.724 1.00 1.33 H new ATOM 0 HG3 ARG A 65 11.794 4.487 3.435 1.00 1.33 H new ATOM 0 HD2 ARG A 65 9.412 4.063 3.118 1.00 1.31 H new ATOM 0 HD3 ARG A 65 9.455 2.715 4.237 1.00 1.31 H new ATOM 0 HE ARG A 65 10.369 5.107 5.561 1.00 1.86 H new ATOM 0 HH11 ARG A 65 7.458 3.537 4.317 1.00 1.79 H new ATOM 0 HH12 ARG A 65 6.390 4.347 5.468 1.00 1.79 H new ATOM 0 HH21 ARG A 65 8.996 6.132 7.040 1.00 2.98 H new ATOM 0 HH22 ARG A 65 7.258 5.812 7.006 1.00 2.98 H new ATOM 889 N TYR A 66 13.853 0.869 4.277 1.00 0.82 N ATOM 890 CA TYR A 66 14.533 0.554 5.526 1.00 0.96 C ATOM 891 C TYR A 66 15.789 -0.271 5.278 1.00 1.07 C ATOM 892 O TYR A 66 16.232 -1.020 6.145 1.00 1.35 O ATOM 893 CB TYR A 66 13.594 -0.204 6.465 1.00 1.04 C ATOM 894 CG TYR A 66 12.357 0.578 6.846 1.00 1.07 C ATOM 895 CD1 TYR A 66 12.402 1.550 7.840 1.00 1.59 C ATOM 896 CD2 TYR A 66 11.141 0.340 6.219 1.00 1.43 C ATOM 897 CE1 TYR A 66 11.273 2.265 8.191 1.00 1.71 C ATOM 898 CE2 TYR A 66 10.007 1.052 6.565 1.00 1.50 C ATOM 899 CZ TYR A 66 10.079 2.011 7.552 1.00 1.32 C ATOM 900 OH TYR A 66 8.955 2.723 7.897 1.00 1.50 O ATOM 0 H TYR A 66 13.301 0.103 3.893 1.00 0.82 H new ATOM 0 HA TYR A 66 14.827 1.495 5.991 1.00 0.96 H new ATOM 0 HB2 TYR A 66 13.292 -1.136 5.988 1.00 1.04 H new ATOM 0 HB3 TYR A 66 14.138 -0.471 7.371 1.00 1.04 H new ATOM 0 HD1 TYR A 66 13.335 1.749 8.346 1.00 1.59 H new ATOM 0 HD2 TYR A 66 11.080 -0.414 5.448 1.00 1.43 H new ATOM 0 HE1 TYR A 66 11.326 3.019 8.962 1.00 1.71 H new ATOM 0 HE2 TYR A 66 9.070 0.857 6.064 1.00 1.50 H new ATOM 0 HH TYR A 66 8.938 2.858 8.868 1.00 1.50 H new TER 910 TYR A 66 HETATM 911 ZN ZN A 86 6.817 -2.493 -3.462 1.00 0.50 ZN HETATM 912 ZN ZN A 87 -9.282 0.969 -2.795 1.00 0.42 ZN