USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=17 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 :FLIP no HD1:sc= -0.485 F(o=-1.9!,f=0.00089) USER MOD Set 1.2: A 62 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: A 66 TYR OH : rot -49:sc= 0.486 USER MOD Set 2.1: A 16 THR OG1 : rot 109:sc= 1.61 USER MOD Set 2.2: A 18 TYR OH : rot 180:sc= 0.963 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 167:sc=-0.00566 (180deg=-0.175) USER MOD Single : A 19 HIS : no HD1:sc=-0.00384 X(o=-0.0038,f=0) USER MOD Single : A 24 GLN : amide:sc= 0.76 K(o=0.76,f=0) USER MOD Single : A 25 CYS SG : rot -110:sc= -0.194 USER MOD Single : A 26 ASN : amide:sc= 0.88 K(o=0.88,f=-0.84) USER MOD Single : A 29 SER OG : rot -122:sc= 1.22 USER MOD Single : A 32 LYS NZ :NH3+ 169:sc=-0.00933 (180deg=-0.162) USER MOD Single : A 33 THR OG1 : rot 100:sc= 1.32 USER MOD Single : A 36 HIS :FLIP no HD1:sc= -0.543 F(o=-1.4,f=-0.54) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -170:sc= 0.949 (180deg=0.905) USER MOD Single : A 46 SER OG : rot 180:sc= 0.0127 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 171:sc= 0.77 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot -144:sc= 1.26 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 7 -18.157 0.728 7.077 1.00 1.63 N ATOM 2 CA GLY A 7 -18.119 2.101 6.630 1.00 1.22 C ATOM 3 C GLY A 7 -16.789 2.753 6.919 1.00 1.06 C ATOM 4 O GLY A 7 -16.629 3.428 7.938 1.00 1.31 O ATOM 0 HA2 GLY A 7 -18.316 2.139 5.559 1.00 1.22 H new ATOM 0 HA3 GLY A 7 -18.913 2.664 7.120 1.00 1.22 H new ATOM 8 N ALA A 8 -15.833 2.543 6.032 1.00 0.78 N ATOM 9 CA ALA A 8 -14.505 3.117 6.176 1.00 0.71 C ATOM 10 C ALA A 8 -14.044 3.683 4.842 1.00 0.62 C ATOM 11 O ALA A 8 -14.765 3.600 3.850 1.00 0.61 O ATOM 12 CB ALA A 8 -13.531 2.061 6.676 1.00 0.79 C ATOM 0 H ALA A 8 -15.953 1.973 5.195 1.00 0.78 H new ATOM 0 HA ALA A 8 -14.539 3.925 6.906 1.00 0.71 H new ATOM 0 HB1 ALA A 8 -12.539 2.501 6.780 1.00 0.79 H new ATOM 0 HB2 ALA A 8 -13.866 1.686 7.643 1.00 0.79 H new ATOM 0 HB3 ALA A 8 -13.489 1.238 5.963 1.00 0.79 H new ATOM 18 N LYS A 9 -12.847 4.250 4.808 1.00 0.61 N ATOM 19 CA LYS A 9 -12.300 4.764 3.569 1.00 0.57 C ATOM 20 C LYS A 9 -10.957 4.113 3.313 1.00 0.52 C ATOM 21 O LYS A 9 -10.231 3.762 4.246 1.00 0.59 O ATOM 22 CB LYS A 9 -12.164 6.292 3.594 1.00 0.68 C ATOM 23 CG LYS A 9 -11.161 6.824 4.608 1.00 1.33 C ATOM 24 CD LYS A 9 -11.061 8.341 4.541 1.00 1.76 C ATOM 25 CE LYS A 9 -10.660 8.816 3.148 1.00 1.79 C ATOM 26 NZ LYS A 9 -10.594 10.299 3.063 1.00 2.42 N ATOM 0 H LYS A 9 -12.242 4.364 5.621 1.00 0.61 H new ATOM 0 HA LYS A 9 -12.989 4.521 2.760 1.00 0.57 H new ATOM 0 HB2 LYS A 9 -11.872 6.634 2.601 1.00 0.68 H new ATOM 0 HB3 LYS A 9 -13.141 6.727 3.807 1.00 0.68 H new ATOM 0 HG2 LYS A 9 -11.459 6.521 5.612 1.00 1.33 H new ATOM 0 HG3 LYS A 9 -10.182 6.384 4.420 1.00 1.33 H new ATOM 0 HD2 LYS A 9 -12.020 8.782 4.814 1.00 1.76 H new ATOM 0 HD3 LYS A 9 -10.330 8.691 5.270 1.00 1.76 H new ATOM 0 HE2 LYS A 9 -9.689 8.394 2.887 1.00 1.79 H new ATOM 0 HE3 LYS A 9 -11.377 8.442 2.417 1.00 1.79 H new ATOM 0 HZ1 LYS A 9 -10.318 10.580 2.100 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 -11.526 10.701 3.287 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 -9.891 10.655 3.742 1.00 2.42 H new ATOM 40 N CYS A 10 -10.651 3.934 2.049 1.00 0.45 N ATOM 41 CA CYS A 10 -9.451 3.246 1.641 1.00 0.43 C ATOM 42 C CYS A 10 -8.217 4.090 1.918 1.00 0.55 C ATOM 43 O CYS A 10 -8.187 5.286 1.630 1.00 0.63 O ATOM 44 CB CYS A 10 -9.569 2.938 0.157 1.00 0.39 C ATOM 45 SG CYS A 10 -8.310 1.825 -0.540 1.00 0.42 S ATOM 0 H CYS A 10 -11.228 4.262 1.275 1.00 0.45 H new ATOM 0 HA CYS A 10 -9.342 2.323 2.210 1.00 0.43 H new ATOM 0 HB2 CYS A 10 -10.550 2.500 -0.024 1.00 0.39 H new ATOM 0 HB3 CYS A 10 -9.534 3.879 -0.391 1.00 0.39 H new ATOM 50 N GLY A 11 -7.212 3.459 2.505 1.00 0.61 N ATOM 51 CA GLY A 11 -5.920 4.098 2.684 1.00 0.74 C ATOM 52 C GLY A 11 -5.164 4.257 1.374 1.00 0.76 C ATOM 53 O GLY A 11 -4.036 4.758 1.357 1.00 0.91 O ATOM 0 H GLY A 11 -7.267 2.506 2.865 1.00 0.61 H new ATOM 0 HA2 GLY A 11 -6.063 5.078 3.139 1.00 0.74 H new ATOM 0 HA3 GLY A 11 -5.320 3.509 3.377 1.00 0.74 H new ATOM 57 N ALA A 12 -5.775 3.808 0.283 1.00 0.67 N ATOM 58 CA ALA A 12 -5.211 3.987 -1.046 1.00 0.75 C ATOM 59 C ALA A 12 -6.139 4.831 -1.916 1.00 0.75 C ATOM 60 O ALA A 12 -5.688 5.702 -2.666 1.00 0.94 O ATOM 61 CB ALA A 12 -4.954 2.636 -1.699 1.00 0.74 C ATOM 0 H ALA A 12 -6.667 3.314 0.296 1.00 0.67 H new ATOM 0 HA ALA A 12 -4.261 4.513 -0.948 1.00 0.75 H new ATOM 0 HB1 ALA A 12 -4.532 2.787 -2.693 1.00 0.74 H new ATOM 0 HB2 ALA A 12 -4.253 2.065 -1.090 1.00 0.74 H new ATOM 0 HB3 ALA A 12 -5.892 2.088 -1.783 1.00 0.74 H new ATOM 67 N CYS A 13 -7.436 4.569 -1.814 1.00 0.60 N ATOM 68 CA CYS A 13 -8.432 5.313 -2.573 1.00 0.62 C ATOM 69 C CYS A 13 -8.945 6.514 -1.791 1.00 0.65 C ATOM 70 O CYS A 13 -8.583 6.740 -0.638 1.00 0.77 O ATOM 71 CB CYS A 13 -9.641 4.432 -2.904 1.00 0.64 C ATOM 72 SG CYS A 13 -9.293 2.969 -3.926 1.00 0.57 S ATOM 0 H CYS A 13 -7.823 3.844 -1.210 1.00 0.60 H new ATOM 0 HA CYS A 13 -7.938 5.644 -3.487 1.00 0.62 H new ATOM 0 HB2 CYS A 13 -10.093 4.100 -1.969 1.00 0.64 H new ATOM 0 HB3 CYS A 13 -10.383 5.043 -3.418 1.00 0.64 H new ATOM 77 N GLU A 14 -9.781 7.288 -2.458 1.00 0.67 N ATOM 78 CA GLU A 14 -10.646 8.245 -1.795 1.00 0.72 C ATOM 79 C GLU A 14 -12.045 7.661 -1.795 1.00 0.67 C ATOM 80 O GLU A 14 -13.023 8.313 -1.430 1.00 0.79 O ATOM 81 CB GLU A 14 -10.622 9.586 -2.524 1.00 0.86 C ATOM 82 CG GLU A 14 -9.244 10.224 -2.576 1.00 1.40 C ATOM 83 CD GLU A 14 -9.184 11.412 -3.509 1.00 2.08 C ATOM 84 OE1 GLU A 14 -9.878 12.417 -3.246 1.00 2.67 O ATOM 85 OE2 GLU A 14 -8.442 11.345 -4.508 1.00 2.73 O ATOM 0 H GLU A 14 -9.879 7.271 -3.473 1.00 0.67 H new ATOM 0 HA GLU A 14 -10.307 8.427 -0.775 1.00 0.72 H new ATOM 0 HB2 GLU A 14 -10.986 9.444 -3.541 1.00 0.86 H new ATOM 0 HB3 GLU A 14 -11.312 10.271 -2.031 1.00 0.86 H new ATOM 0 HG2 GLU A 14 -8.957 10.540 -1.573 1.00 1.40 H new ATOM 0 HG3 GLU A 14 -8.515 9.479 -2.896 1.00 1.40 H new ATOM 92 N LYS A 15 -12.105 6.410 -2.235 1.00 0.58 N ATOM 93 CA LYS A 15 -13.338 5.653 -2.290 1.00 0.57 C ATOM 94 C LYS A 15 -13.593 5.000 -0.942 1.00 0.51 C ATOM 95 O LYS A 15 -12.718 4.972 -0.072 1.00 0.56 O ATOM 96 CB LYS A 15 -13.245 4.569 -3.368 1.00 0.59 C ATOM 97 CG LYS A 15 -12.756 5.073 -4.714 1.00 0.72 C ATOM 98 CD LYS A 15 -13.671 6.141 -5.288 1.00 1.27 C ATOM 99 CE LYS A 15 -13.184 6.617 -6.645 1.00 1.74 C ATOM 100 NZ LYS A 15 -13.250 5.541 -7.668 1.00 2.39 N ATOM 0 H LYS A 15 -11.290 5.893 -2.565 1.00 0.58 H new ATOM 0 HA LYS A 15 -14.157 6.329 -2.534 1.00 0.57 H new ATOM 0 HB2 LYS A 15 -12.574 3.783 -3.021 1.00 0.59 H new ATOM 0 HB3 LYS A 15 -14.228 4.115 -3.497 1.00 0.59 H new ATOM 0 HG2 LYS A 15 -11.750 5.478 -4.606 1.00 0.72 H new ATOM 0 HG3 LYS A 15 -12.691 4.238 -5.412 1.00 0.72 H new ATOM 0 HD2 LYS A 15 -14.682 5.744 -5.381 1.00 1.27 H new ATOM 0 HD3 LYS A 15 -13.722 6.986 -4.601 1.00 1.27 H new ATOM 0 HE2 LYS A 15 -13.788 7.464 -6.970 1.00 1.74 H new ATOM 0 HE3 LYS A 15 -12.157 6.972 -6.558 1.00 1.74 H new ATOM 0 HZ1 LYS A 15 -13.123 5.953 -8.614 1.00 2.39 H new ATOM 0 HZ2 LYS A 15 -12.497 4.846 -7.490 1.00 2.39 H new ATOM 0 HZ3 LYS A 15 -14.176 5.070 -7.617 1.00 2.39 H new ATOM 114 N THR A 16 -14.779 4.457 -0.783 1.00 0.51 N ATOM 115 CA THR A 16 -15.172 3.874 0.477 1.00 0.52 C ATOM 116 C THR A 16 -14.912 2.376 0.523 1.00 0.44 C ATOM 117 O THR A 16 -15.107 1.659 -0.461 1.00 0.43 O ATOM 118 CB THR A 16 -16.652 4.136 0.770 1.00 0.63 C ATOM 119 OG1 THR A 16 -17.377 4.345 -0.451 1.00 1.00 O ATOM 120 CG2 THR A 16 -16.825 5.334 1.690 1.00 1.09 C ATOM 0 H THR A 16 -15.489 4.408 -1.514 1.00 0.51 H new ATOM 0 HA THR A 16 -14.559 4.354 1.240 1.00 0.52 H new ATOM 0 HB THR A 16 -17.053 3.257 1.274 1.00 0.63 H new ATOM 0 HG1 THR A 16 -17.960 3.576 -0.621 1.00 1.00 H new ATOM 0 HG21 THR A 16 -17.886 5.496 1.881 1.00 1.09 H new ATOM 0 HG22 THR A 16 -16.312 5.146 2.633 1.00 1.09 H new ATOM 0 HG23 THR A 16 -16.402 6.220 1.217 1.00 1.09 H new ATOM 128 N VAL A 17 -14.473 1.920 1.681 1.00 0.44 N ATOM 129 CA VAL A 17 -14.254 0.510 1.936 1.00 0.41 C ATOM 130 C VAL A 17 -15.414 -0.042 2.752 1.00 0.45 C ATOM 131 O VAL A 17 -15.795 0.542 3.769 1.00 0.53 O ATOM 132 CB VAL A 17 -12.934 0.279 2.702 1.00 0.41 C ATOM 133 CG1 VAL A 17 -12.778 -1.176 3.114 1.00 0.46 C ATOM 134 CG2 VAL A 17 -11.749 0.708 1.865 1.00 0.45 C ATOM 0 H VAL A 17 -14.257 2.522 2.476 1.00 0.44 H new ATOM 0 HA VAL A 17 -14.189 -0.005 0.978 1.00 0.41 H new ATOM 0 HB VAL A 17 -12.970 0.887 3.606 1.00 0.41 H new ATOM 0 HG11 VAL A 17 -11.838 -1.303 3.651 1.00 0.46 H new ATOM 0 HG12 VAL A 17 -13.607 -1.462 3.761 1.00 0.46 H new ATOM 0 HG13 VAL A 17 -12.777 -1.808 2.226 1.00 0.46 H new ATOM 0 HG21 VAL A 17 -10.828 0.537 2.423 1.00 0.45 H new ATOM 0 HG22 VAL A 17 -11.727 0.129 0.942 1.00 0.45 H new ATOM 0 HG23 VAL A 17 -11.837 1.768 1.626 1.00 0.45 H new ATOM 144 N TYR A 18 -15.983 -1.147 2.299 1.00 0.47 N ATOM 145 CA TYR A 18 -17.105 -1.753 2.997 1.00 0.56 C ATOM 146 C TYR A 18 -16.725 -3.138 3.476 1.00 0.58 C ATOM 147 O TYR A 18 -15.622 -3.606 3.202 1.00 0.60 O ATOM 148 CB TYR A 18 -18.333 -1.871 2.086 1.00 0.66 C ATOM 149 CG TYR A 18 -18.596 -0.660 1.229 1.00 0.76 C ATOM 150 CD1 TYR A 18 -19.016 0.538 1.789 1.00 1.28 C ATOM 151 CD2 TYR A 18 -18.423 -0.719 -0.147 1.00 1.23 C ATOM 152 CE1 TYR A 18 -19.262 1.642 1.001 1.00 1.41 C ATOM 153 CE2 TYR A 18 -18.666 0.380 -0.943 1.00 1.37 C ATOM 154 CZ TYR A 18 -19.084 1.556 -0.365 1.00 1.14 C ATOM 155 OH TYR A 18 -19.319 2.656 -1.154 1.00 1.36 O ATOM 0 H TYR A 18 -15.689 -1.640 1.456 1.00 0.47 H new ATOM 0 HA TYR A 18 -17.353 -1.111 3.843 1.00 0.56 H new ATOM 0 HB2 TYR A 18 -18.206 -2.738 1.438 1.00 0.66 H new ATOM 0 HB3 TYR A 18 -19.211 -2.060 2.704 1.00 0.66 H new ATOM 0 HD1 TYR A 18 -19.152 0.607 2.858 1.00 1.28 H new ATOM 0 HD2 TYR A 18 -18.093 -1.641 -0.602 1.00 1.23 H new ATOM 0 HE1 TYR A 18 -19.592 2.568 1.449 1.00 1.41 H new ATOM 0 HE2 TYR A 18 -18.529 0.318 -2.013 1.00 1.37 H new ATOM 0 HH TYR A 18 -19.146 2.429 -2.092 1.00 1.36 H new ATOM 165 N HIS A 19 -17.656 -3.803 4.138 1.00 0.68 N ATOM 166 CA HIS A 19 -17.482 -5.194 4.537 1.00 0.77 C ATOM 167 C HIS A 19 -17.257 -6.063 3.293 1.00 0.74 C ATOM 168 O HIS A 19 -16.693 -7.154 3.372 1.00 0.84 O ATOM 169 CB HIS A 19 -18.726 -5.640 5.323 1.00 0.96 C ATOM 170 CG HIS A 19 -18.827 -7.111 5.586 1.00 1.40 C ATOM 171 ND1 HIS A 19 -18.342 -7.716 6.725 1.00 2.25 N ATOM 172 CD2 HIS A 19 -19.404 -8.092 4.860 1.00 1.83 C ATOM 173 CE1 HIS A 19 -18.620 -9.005 6.685 1.00 2.69 C ATOM 174 NE2 HIS A 19 -19.266 -9.260 5.561 1.00 2.37 N ATOM 0 H HIS A 19 -18.551 -3.399 4.414 1.00 0.68 H new ATOM 0 HA HIS A 19 -16.608 -5.303 5.178 1.00 0.77 H new ATOM 0 HB2 HIS A 19 -18.738 -5.116 6.279 1.00 0.96 H new ATOM 0 HB3 HIS A 19 -19.614 -5.324 4.775 1.00 0.96 H new ATOM 0 HD2 HIS A 19 -19.887 -7.977 3.901 1.00 1.83 H new ATOM 0 HE1 HIS A 19 -18.363 -9.730 7.443 1.00 2.69 H new ATOM 0 HE2 HIS A 19 -19.606 -10.175 5.265 1.00 2.37 H new ATOM 183 N ALA A 20 -17.690 -5.534 2.148 1.00 0.68 N ATOM 184 CA ALA A 20 -17.557 -6.198 0.856 1.00 0.76 C ATOM 185 C ALA A 20 -16.122 -6.644 0.578 1.00 0.67 C ATOM 186 O ALA A 20 -15.864 -7.826 0.356 1.00 0.86 O ATOM 187 CB ALA A 20 -18.026 -5.256 -0.245 1.00 0.86 C ATOM 0 H ALA A 20 -18.147 -4.624 2.094 1.00 0.68 H new ATOM 0 HA ALA A 20 -18.176 -7.095 0.878 1.00 0.76 H new ATOM 0 HB1 ALA A 20 -17.928 -5.749 -1.212 1.00 0.86 H new ATOM 0 HB2 ALA A 20 -19.070 -4.991 -0.077 1.00 0.86 H new ATOM 0 HB3 ALA A 20 -17.416 -4.353 -0.235 1.00 0.86 H new ATOM 193 N GLU A 21 -15.186 -5.704 0.607 1.00 0.49 N ATOM 194 CA GLU A 21 -13.803 -6.014 0.271 1.00 0.51 C ATOM 195 C GLU A 21 -12.841 -5.383 1.269 1.00 0.42 C ATOM 196 O GLU A 21 -11.798 -4.851 0.897 1.00 0.49 O ATOM 197 CB GLU A 21 -13.475 -5.567 -1.163 1.00 0.70 C ATOM 198 CG GLU A 21 -13.534 -4.064 -1.418 1.00 0.80 C ATOM 199 CD GLU A 21 -13.229 -3.725 -2.865 1.00 1.82 C ATOM 200 OE1 GLU A 21 -12.036 -3.672 -3.233 1.00 2.86 O ATOM 201 OE2 GLU A 21 -14.180 -3.496 -3.643 1.00 1.92 O ATOM 0 H GLU A 21 -15.357 -4.730 0.857 1.00 0.49 H new ATOM 0 HA GLU A 21 -13.680 -7.096 0.326 1.00 0.51 H new ATOM 0 HB2 GLU A 21 -12.475 -5.920 -1.414 1.00 0.70 H new ATOM 0 HB3 GLU A 21 -14.168 -6.060 -1.845 1.00 0.70 H new ATOM 0 HG2 GLU A 21 -14.524 -3.690 -1.158 1.00 0.80 H new ATOM 0 HG3 GLU A 21 -12.821 -3.557 -0.768 1.00 0.80 H new ATOM 208 N GLU A 22 -13.199 -5.454 2.541 1.00 0.38 N ATOM 209 CA GLU A 22 -12.367 -4.891 3.592 1.00 0.35 C ATOM 210 C GLU A 22 -11.379 -5.915 4.125 1.00 0.37 C ATOM 211 O GLU A 22 -11.769 -6.957 4.658 1.00 0.49 O ATOM 212 CB GLU A 22 -13.218 -4.378 4.755 1.00 0.43 C ATOM 213 CG GLU A 22 -12.385 -3.780 5.875 1.00 0.47 C ATOM 214 CD GLU A 22 -13.214 -3.308 7.050 1.00 0.66 C ATOM 215 OE1 GLU A 22 -14.457 -3.283 6.941 1.00 1.28 O ATOM 216 OE2 GLU A 22 -12.619 -2.962 8.094 1.00 1.12 O ATOM 0 H GLU A 22 -14.058 -5.895 2.870 1.00 0.38 H new ATOM 0 HA GLU A 22 -11.819 -4.060 3.148 1.00 0.35 H new ATOM 0 HB2 GLU A 22 -13.915 -3.626 4.385 1.00 0.43 H new ATOM 0 HB3 GLU A 22 -13.816 -5.199 5.151 1.00 0.43 H new ATOM 0 HG2 GLU A 22 -11.667 -4.523 6.221 1.00 0.47 H new ATOM 0 HG3 GLU A 22 -11.811 -2.940 5.483 1.00 0.47 H new ATOM 223 N ILE A 23 -10.104 -5.618 3.956 1.00 0.33 N ATOM 224 CA ILE A 23 -9.060 -6.331 4.663 1.00 0.35 C ATOM 225 C ILE A 23 -8.410 -5.384 5.654 1.00 0.37 C ATOM 226 O ILE A 23 -7.881 -4.337 5.274 1.00 0.41 O ATOM 227 CB ILE A 23 -7.975 -6.907 3.722 1.00 0.38 C ATOM 228 CG1 ILE A 23 -8.538 -8.046 2.879 1.00 0.53 C ATOM 229 CG2 ILE A 23 -6.764 -7.389 4.507 1.00 0.78 C ATOM 230 CD1 ILE A 23 -8.892 -7.633 1.474 1.00 0.83 C ATOM 0 H ILE A 23 -9.767 -4.885 3.332 1.00 0.33 H new ATOM 0 HA ILE A 23 -9.525 -7.178 5.167 1.00 0.35 H new ATOM 0 HB ILE A 23 -7.656 -6.103 3.058 1.00 0.38 H new ATOM 0 HG12 ILE A 23 -7.807 -8.854 2.839 1.00 0.53 H new ATOM 0 HG13 ILE A 23 -9.427 -8.444 3.368 1.00 0.53 H new ATOM 0 HG21 ILE A 23 -6.019 -7.788 3.818 1.00 0.78 H new ATOM 0 HG22 ILE A 23 -6.335 -6.555 5.062 1.00 0.78 H new ATOM 0 HG23 ILE A 23 -7.069 -8.170 5.204 1.00 0.78 H new ATOM 0 HD11 ILE A 23 -9.286 -8.492 0.931 1.00 0.83 H new ATOM 0 HD12 ILE A 23 -9.646 -6.846 1.505 1.00 0.83 H new ATOM 0 HD13 ILE A 23 -8.001 -7.262 0.968 1.00 0.83 H new ATOM 242 N GLN A 24 -8.472 -5.734 6.923 1.00 0.42 N ATOM 243 CA GLN A 24 -7.860 -4.918 7.945 1.00 0.47 C ATOM 244 C GLN A 24 -6.437 -5.389 8.184 1.00 0.46 C ATOM 245 O GLN A 24 -6.207 -6.393 8.858 1.00 0.54 O ATOM 246 CB GLN A 24 -8.676 -4.976 9.233 1.00 0.60 C ATOM 247 CG GLN A 24 -9.256 -3.637 9.639 1.00 0.82 C ATOM 248 CD GLN A 24 -10.211 -3.756 10.804 1.00 1.11 C ATOM 249 OE1 GLN A 24 -9.804 -3.710 11.965 1.00 1.79 O ATOM 250 NE2 GLN A 24 -11.492 -3.893 10.503 1.00 1.59 N ATOM 0 H GLN A 24 -8.938 -6.574 7.267 1.00 0.42 H new ATOM 0 HA GLN A 24 -7.836 -3.881 7.611 1.00 0.47 H new ATOM 0 HB2 GLN A 24 -9.488 -5.692 9.108 1.00 0.60 H new ATOM 0 HB3 GLN A 24 -8.043 -5.349 10.039 1.00 0.60 H new ATOM 0 HG2 GLN A 24 -8.446 -2.958 9.904 1.00 0.82 H new ATOM 0 HG3 GLN A 24 -9.776 -3.196 8.789 1.00 0.82 H new ATOM 0 HE21 GLN A 24 -11.786 -3.926 9.527 1.00 1.59 H new ATOM 0 HE22 GLN A 24 -12.186 -3.965 11.247 1.00 1.59 H new ATOM 259 N CYS A 25 -5.491 -4.655 7.626 1.00 0.44 N ATOM 260 CA CYS A 25 -4.090 -5.010 7.726 1.00 0.48 C ATOM 261 C CYS A 25 -3.479 -4.325 8.940 1.00 0.50 C ATOM 262 O CYS A 25 -3.349 -3.096 8.969 1.00 0.57 O ATOM 263 CB CYS A 25 -3.350 -4.613 6.443 1.00 0.57 C ATOM 264 SG CYS A 25 -1.650 -5.224 6.338 1.00 0.92 S ATOM 0 H CYS A 25 -5.672 -3.803 7.095 1.00 0.44 H new ATOM 0 HA CYS A 25 -3.996 -6.089 7.848 1.00 0.48 H new ATOM 0 HB2 CYS A 25 -3.910 -4.986 5.585 1.00 0.57 H new ATOM 0 HB3 CYS A 25 -3.337 -3.526 6.368 1.00 0.57 H new ATOM 0 HG CYS A 25 -0.823 -4.227 6.450 1.00 0.92 H new ATOM 270 N ASN A 26 -3.156 -5.134 9.946 1.00 0.57 N ATOM 271 CA ASN A 26 -2.587 -4.667 11.212 1.00 0.68 C ATOM 272 C ASN A 26 -3.624 -3.901 12.034 1.00 0.76 C ATOM 273 O ASN A 26 -3.954 -4.296 13.153 1.00 1.38 O ATOM 274 CB ASN A 26 -1.344 -3.799 10.989 1.00 0.83 C ATOM 275 CG ASN A 26 -0.609 -3.512 12.286 1.00 1.26 C ATOM 276 OD1 ASN A 26 -0.578 -4.345 13.195 1.00 2.06 O ATOM 277 ND2 ASN A 26 -0.027 -2.328 12.391 1.00 1.27 N ATOM 0 H ASN A 26 -3.283 -6.145 9.907 1.00 0.57 H new ATOM 0 HA ASN A 26 -2.285 -5.553 11.771 1.00 0.68 H new ATOM 0 HB2 ASN A 26 -0.671 -4.302 10.295 1.00 0.83 H new ATOM 0 HB3 ASN A 26 -1.638 -2.858 10.523 1.00 0.83 H new ATOM 0 HD21 ASN A 26 0.469 -2.078 13.246 1.00 1.27 H new ATOM 0 HD22 ASN A 26 -0.075 -1.666 11.617 1.00 1.27 H new ATOM 284 N GLY A 27 -4.139 -2.809 11.479 1.00 0.68 N ATOM 285 CA GLY A 27 -5.143 -2.025 12.171 1.00 0.78 C ATOM 286 C GLY A 27 -5.774 -0.963 11.291 1.00 0.67 C ATOM 287 O GLY A 27 -6.231 0.066 11.790 1.00 0.97 O ATOM 0 H GLY A 27 -3.878 -2.453 10.560 1.00 0.68 H new ATOM 0 HA2 GLY A 27 -5.922 -2.690 12.544 1.00 0.78 H new ATOM 0 HA3 GLY A 27 -4.689 -1.547 13.039 1.00 0.78 H new ATOM 291 N ARG A 28 -5.793 -1.200 9.982 1.00 0.62 N ATOM 292 CA ARG A 28 -6.433 -0.279 9.043 1.00 0.57 C ATOM 293 C ARG A 28 -7.146 -1.040 7.933 1.00 0.47 C ATOM 294 O ARG A 28 -6.689 -2.098 7.500 1.00 0.47 O ATOM 295 CB ARG A 28 -5.422 0.696 8.436 1.00 0.70 C ATOM 296 CG ARG A 28 -5.188 1.936 9.279 1.00 1.31 C ATOM 297 CD ARG A 28 -4.331 2.951 8.543 1.00 1.76 C ATOM 298 NE ARG A 28 -4.273 4.237 9.240 1.00 2.35 N ATOM 299 CZ ARG A 28 -3.733 5.343 8.719 1.00 3.10 C ATOM 300 NH1 ARG A 28 -3.182 5.307 7.511 1.00 3.50 N ATOM 301 NH2 ARG A 28 -3.736 6.478 9.411 1.00 3.92 N ATOM 0 H ARG A 28 -5.373 -2.021 9.546 1.00 0.62 H new ATOM 0 HA ARG A 28 -7.168 0.295 9.607 1.00 0.57 H new ATOM 0 HB2 ARG A 28 -4.473 0.180 8.294 1.00 0.70 H new ATOM 0 HB3 ARG A 28 -5.771 0.999 7.449 1.00 0.70 H new ATOM 0 HG2 ARG A 28 -6.146 2.387 9.540 1.00 1.31 H new ATOM 0 HG3 ARG A 28 -4.702 1.656 10.214 1.00 1.31 H new ATOM 0 HD2 ARG A 28 -3.321 2.556 8.428 1.00 1.76 H new ATOM 0 HD3 ARG A 28 -4.730 3.101 7.540 1.00 1.76 H new ATOM 0 HE ARG A 28 -4.668 4.292 10.179 1.00 2.35 H new ATOM 0 HH11 ARG A 28 -3.171 4.435 6.981 1.00 3.50 H new ATOM 0 HH12 ARG A 28 -2.770 6.151 7.113 1.00 3.50 H new ATOM 0 HH21 ARG A 28 -4.151 6.506 10.342 1.00 3.92 H new ATOM 0 HH22 ARG A 28 -3.323 7.320 9.011 1.00 3.92 H new ATOM 315 N SER A 29 -8.262 -0.483 7.485 1.00 0.47 N ATOM 316 CA SER A 29 -9.102 -1.113 6.477 1.00 0.42 C ATOM 317 C SER A 29 -8.640 -0.746 5.062 1.00 0.38 C ATOM 318 O SER A 29 -8.488 0.431 4.731 1.00 0.47 O ATOM 319 CB SER A 29 -10.554 -0.669 6.679 1.00 0.49 C ATOM 320 OG SER A 29 -10.961 -0.839 8.031 1.00 0.72 O ATOM 0 H SER A 29 -8.611 0.419 7.810 1.00 0.47 H new ATOM 0 HA SER A 29 -9.024 -2.195 6.588 1.00 0.42 H new ATOM 0 HB2 SER A 29 -10.660 0.378 6.394 1.00 0.49 H new ATOM 0 HB3 SER A 29 -11.208 -1.246 6.025 1.00 0.49 H new ATOM 0 HG SER A 29 -11.748 -1.422 8.065 1.00 0.72 H new ATOM 326 N PHE A 30 -8.411 -1.761 4.238 1.00 0.33 N ATOM 327 CA PHE A 30 -8.001 -1.557 2.853 1.00 0.34 C ATOM 328 C PHE A 30 -8.836 -2.432 1.925 1.00 0.33 C ATOM 329 O PHE A 30 -9.325 -3.486 2.335 1.00 0.39 O ATOM 330 CB PHE A 30 -6.516 -1.892 2.679 1.00 0.39 C ATOM 331 CG PHE A 30 -5.602 -1.073 3.546 1.00 0.42 C ATOM 332 CD1 PHE A 30 -5.391 0.269 3.277 1.00 1.16 C ATOM 333 CD2 PHE A 30 -4.958 -1.644 4.634 1.00 1.02 C ATOM 334 CE1 PHE A 30 -4.555 1.025 4.075 1.00 1.20 C ATOM 335 CE2 PHE A 30 -4.122 -0.891 5.434 1.00 1.04 C ATOM 336 CZ PHE A 30 -3.901 0.436 5.141 1.00 0.54 C ATOM 0 H PHE A 30 -8.503 -2.741 4.507 1.00 0.33 H new ATOM 0 HA PHE A 30 -8.159 -0.509 2.598 1.00 0.34 H new ATOM 0 HB2 PHE A 30 -6.363 -2.948 2.902 1.00 0.39 H new ATOM 0 HB3 PHE A 30 -6.240 -1.744 1.635 1.00 0.39 H new ATOM 0 HD1 PHE A 30 -5.885 0.729 2.434 1.00 1.16 H new ATOM 0 HD2 PHE A 30 -5.112 -2.689 4.858 1.00 1.02 H new ATOM 0 HE1 PHE A 30 -4.412 2.075 3.867 1.00 1.20 H new ATOM 0 HE2 PHE A 30 -3.642 -1.343 6.289 1.00 1.04 H new ATOM 0 HZ PHE A 30 -3.218 1.016 5.743 1.00 0.54 H new ATOM 346 N HIS A 31 -9.014 -1.983 0.684 1.00 0.30 N ATOM 347 CA HIS A 31 -9.733 -2.769 -0.321 1.00 0.30 C ATOM 348 C HIS A 31 -8.992 -4.059 -0.654 1.00 0.32 C ATOM 349 O HIS A 31 -7.767 -4.113 -0.590 1.00 0.36 O ATOM 350 CB HIS A 31 -9.909 -1.975 -1.621 1.00 0.34 C ATOM 351 CG HIS A 31 -10.991 -0.948 -1.578 1.00 0.35 C ATOM 352 ND1 HIS A 31 -10.902 0.225 -2.290 1.00 0.37 N ATOM 353 CD2 HIS A 31 -12.159 -0.965 -0.892 1.00 0.52 C ATOM 354 CE1 HIS A 31 -12.015 0.900 -2.007 1.00 0.41 C ATOM 355 NE2 HIS A 31 -12.803 0.210 -1.168 1.00 0.53 N ATOM 0 H HIS A 31 -8.672 -1.082 0.349 1.00 0.30 H new ATOM 0 HA HIS A 31 -10.707 -3.004 0.108 1.00 0.30 H new ATOM 0 HB2 HIS A 31 -8.967 -1.482 -1.861 1.00 0.34 H new ATOM 0 HB3 HIS A 31 -10.119 -2.672 -2.432 1.00 0.34 H new ATOM 0 HD2 HIS A 31 -12.515 -1.756 -0.249 1.00 0.52 H new ATOM 0 HE1 HIS A 31 -12.253 1.877 -2.402 1.00 0.41 H new ATOM 0 HE2 HIS A 31 -13.709 0.505 -0.805 1.00 0.53 H new ATOM 363 N LYS A 32 -9.747 -5.086 -1.027 1.00 0.37 N ATOM 364 CA LYS A 32 -9.169 -6.308 -1.575 1.00 0.45 C ATOM 365 C LYS A 32 -8.481 -5.966 -2.889 1.00 0.49 C ATOM 366 O LYS A 32 -7.486 -6.577 -3.276 1.00 0.59 O ATOM 367 CB LYS A 32 -10.271 -7.370 -1.779 1.00 0.59 C ATOM 368 CG LYS A 32 -9.766 -8.757 -2.175 1.00 0.88 C ATOM 369 CD LYS A 32 -9.494 -8.862 -3.669 1.00 1.14 C ATOM 370 CE LYS A 32 -8.937 -10.225 -4.045 1.00 1.79 C ATOM 371 NZ LYS A 32 -9.882 -11.325 -3.717 1.00 2.38 N ATOM 0 H LYS A 32 -10.765 -5.097 -0.960 1.00 0.37 H new ATOM 0 HA LYS A 32 -8.436 -6.725 -0.885 1.00 0.45 H new ATOM 0 HB2 LYS A 32 -10.845 -7.458 -0.856 1.00 0.59 H new ATOM 0 HB3 LYS A 32 -10.957 -7.016 -2.548 1.00 0.59 H new ATOM 0 HG2 LYS A 32 -8.853 -8.981 -1.624 1.00 0.88 H new ATOM 0 HG3 LYS A 32 -10.503 -9.507 -1.888 1.00 0.88 H new ATOM 0 HD2 LYS A 32 -10.417 -8.681 -4.220 1.00 1.14 H new ATOM 0 HD3 LYS A 32 -8.788 -8.086 -3.966 1.00 1.14 H new ATOM 0 HE2 LYS A 32 -8.716 -10.244 -5.112 1.00 1.79 H new ATOM 0 HE3 LYS A 32 -7.995 -10.388 -3.521 1.00 1.79 H new ATOM 0 HZ1 LYS A 32 -9.551 -12.209 -4.153 1.00 2.38 H new ATOM 0 HZ2 LYS A 32 -9.930 -11.445 -2.685 1.00 2.38 H new ATOM 0 HZ3 LYS A 32 -10.827 -11.091 -4.083 1.00 2.38 H new ATOM 385 N THR A 33 -9.015 -4.950 -3.546 1.00 0.49 N ATOM 386 CA THR A 33 -8.469 -4.454 -4.796 1.00 0.60 C ATOM 387 C THR A 33 -7.259 -3.543 -4.531 1.00 0.58 C ATOM 388 O THR A 33 -6.590 -3.090 -5.458 1.00 0.78 O ATOM 389 CB THR A 33 -9.555 -3.677 -5.571 1.00 0.69 C ATOM 390 OG1 THR A 33 -10.806 -4.382 -5.489 1.00 1.32 O ATOM 391 CG2 THR A 33 -9.171 -3.500 -7.035 1.00 1.25 C ATOM 0 H THR A 33 -9.842 -4.445 -3.226 1.00 0.49 H new ATOM 0 HA THR A 33 -8.139 -5.303 -5.395 1.00 0.60 H new ATOM 0 HB THR A 33 -9.651 -2.690 -5.119 1.00 0.69 H new ATOM 0 HG1 THR A 33 -11.372 -3.966 -4.805 1.00 1.32 H new ATOM 0 HG21 THR A 33 -9.956 -2.949 -7.553 1.00 1.25 H new ATOM 0 HG22 THR A 33 -8.235 -2.946 -7.101 1.00 1.25 H new ATOM 0 HG23 THR A 33 -9.047 -4.478 -7.499 1.00 1.25 H new ATOM 399 N CYS A 34 -6.980 -3.290 -3.253 1.00 0.46 N ATOM 400 CA CYS A 34 -5.913 -2.376 -2.866 1.00 0.49 C ATOM 401 C CYS A 34 -5.016 -2.972 -1.785 1.00 0.51 C ATOM 402 O CYS A 34 -4.283 -2.249 -1.115 1.00 0.63 O ATOM 403 CB CYS A 34 -6.520 -1.063 -2.374 1.00 0.45 C ATOM 404 SG CYS A 34 -7.627 -0.293 -3.594 1.00 0.58 S ATOM 0 H CYS A 34 -7.481 -3.707 -2.469 1.00 0.46 H new ATOM 0 HA CYS A 34 -5.292 -2.194 -3.743 1.00 0.49 H new ATOM 0 HB2 CYS A 34 -7.074 -1.247 -1.454 1.00 0.45 H new ATOM 0 HB3 CYS A 34 -5.718 -0.367 -2.129 1.00 0.45 H new ATOM 409 N PHE A 35 -5.059 -4.288 -1.629 1.00 0.48 N ATOM 410 CA PHE A 35 -4.267 -4.950 -0.602 1.00 0.50 C ATOM 411 C PHE A 35 -2.804 -5.058 -1.030 1.00 0.56 C ATOM 412 O PHE A 35 -1.930 -5.392 -0.233 1.00 1.05 O ATOM 413 CB PHE A 35 -4.840 -6.338 -0.295 1.00 0.48 C ATOM 414 CG PHE A 35 -4.107 -7.042 0.811 1.00 0.45 C ATOM 415 CD1 PHE A 35 -4.224 -6.601 2.116 1.00 1.09 C ATOM 416 CD2 PHE A 35 -3.280 -8.122 0.541 1.00 0.91 C ATOM 417 CE1 PHE A 35 -3.535 -7.222 3.136 1.00 1.08 C ATOM 418 CE2 PHE A 35 -2.582 -8.743 1.556 1.00 0.93 C ATOM 419 CZ PHE A 35 -2.710 -8.293 2.856 1.00 0.43 C ATOM 0 H PHE A 35 -5.630 -4.915 -2.196 1.00 0.48 H new ATOM 0 HA PHE A 35 -4.313 -4.347 0.305 1.00 0.50 H new ATOM 0 HB2 PHE A 35 -5.891 -6.239 -0.022 1.00 0.48 H new ATOM 0 HB3 PHE A 35 -4.801 -6.949 -1.197 1.00 0.48 H new ATOM 0 HD1 PHE A 35 -4.863 -5.760 2.339 1.00 1.09 H new ATOM 0 HD2 PHE A 35 -3.182 -8.480 -0.473 1.00 0.91 H new ATOM 0 HE1 PHE A 35 -3.640 -6.871 4.152 1.00 1.08 H new ATOM 0 HE2 PHE A 35 -1.936 -9.580 1.335 1.00 0.93 H new ATOM 0 HZ PHE A 35 -2.165 -8.778 3.652 1.00 0.43 H new ATOM 429 N HIS A 36 -2.538 -4.764 -2.289 1.00 0.44 N ATOM 430 CA HIS A 36 -1.187 -4.875 -2.816 1.00 0.42 C ATOM 431 C HIS A 36 -0.377 -3.599 -2.561 1.00 0.39 C ATOM 432 O HIS A 36 -0.922 -2.601 -2.094 1.00 0.52 O ATOM 433 CB HIS A 36 -1.198 -5.264 -4.302 1.00 0.60 C ATOM 434 CG HIS A 36 -2.078 -4.427 -5.173 1.00 0.57 C ATOM 435 ND1 HIS A 36 -1.823 -3.300 -5.873 1.00 0.83 N flip ATOM 436 CD2 HIS A 36 -3.388 -4.751 -5.439 1.00 0.88 C flip ATOM 437 CE1 HIS A 36 -2.972 -2.973 -6.547 1.00 1.11 C flip ATOM 438 NE2 HIS A 36 -3.898 -3.865 -6.269 1.00 1.15 N flip ATOM 0 H HIS A 36 -3.234 -4.448 -2.964 1.00 0.44 H new ATOM 0 HA HIS A 36 -0.687 -5.680 -2.277 1.00 0.42 H new ATOM 0 HB2 HIS A 36 -0.178 -5.208 -4.683 1.00 0.60 H new ATOM 0 HB3 HIS A 36 -1.514 -6.304 -4.386 1.00 0.60 H new ATOM 0 HD2 HIS A 36 -3.916 -5.600 -5.031 1.00 0.88 H new ATOM 0 HE1 HIS A 36 -3.096 -2.122 -7.200 1.00 1.11 H new ATOM 0 HE2 HIS A 36 -4.850 -3.870 -6.635 1.00 1.15 H new ATOM 447 N CYS A 37 0.915 -3.644 -2.895 1.00 0.34 N ATOM 448 CA CYS A 37 1.883 -2.631 -2.466 1.00 0.37 C ATOM 449 C CYS A 37 1.410 -1.211 -2.758 1.00 0.45 C ATOM 450 O CYS A 37 1.048 -0.873 -3.890 1.00 0.49 O ATOM 451 CB CYS A 37 3.232 -2.876 -3.136 1.00 0.37 C ATOM 452 SG CYS A 37 4.611 -1.897 -2.448 1.00 0.76 S ATOM 0 H CYS A 37 1.320 -4.383 -3.470 1.00 0.34 H new ATOM 0 HA CYS A 37 1.985 -2.724 -1.385 1.00 0.37 H new ATOM 0 HB2 CYS A 37 3.478 -3.935 -3.052 1.00 0.37 H new ATOM 0 HB3 CYS A 37 3.141 -2.654 -4.199 1.00 0.37 H new ATOM 457 N MET A 38 1.404 -0.396 -1.713 1.00 0.50 N ATOM 458 CA MET A 38 1.010 1.002 -1.810 1.00 0.59 C ATOM 459 C MET A 38 2.087 1.842 -2.487 1.00 0.62 C ATOM 460 O MET A 38 1.815 2.943 -2.967 1.00 0.75 O ATOM 461 CB MET A 38 0.723 1.559 -0.415 1.00 0.71 C ATOM 462 CG MET A 38 -0.397 0.836 0.312 1.00 0.68 C ATOM 463 SD MET A 38 -1.974 0.946 -0.550 1.00 1.22 S ATOM 464 CE MET A 38 -3.020 0.029 0.579 1.00 0.92 C ATOM 0 H MET A 38 1.673 -0.686 -0.773 1.00 0.50 H new ATOM 0 HA MET A 38 0.109 1.054 -2.421 1.00 0.59 H new ATOM 0 HB2 MET A 38 1.631 1.499 0.184 1.00 0.71 H new ATOM 0 HB3 MET A 38 0.467 2.615 -0.501 1.00 0.71 H new ATOM 0 HG2 MET A 38 -0.127 -0.213 0.434 1.00 0.68 H new ATOM 0 HG3 MET A 38 -0.505 1.255 1.312 1.00 0.68 H new ATOM 0 HE1 MET A 38 -4.038 0.002 0.191 1.00 0.92 H new ATOM 0 HE2 MET A 38 -2.643 -0.989 0.679 1.00 0.92 H new ATOM 0 HE3 MET A 38 -3.016 0.515 1.555 1.00 0.92 H new ATOM 474 N ALA A 39 3.310 1.324 -2.521 1.00 0.58 N ATOM 475 CA ALA A 39 4.430 2.073 -3.073 1.00 0.68 C ATOM 476 C ALA A 39 4.539 1.863 -4.572 1.00 0.70 C ATOM 477 O ALA A 39 4.200 2.751 -5.354 1.00 0.91 O ATOM 478 CB ALA A 39 5.726 1.694 -2.383 1.00 0.69 C ATOM 0 H ALA A 39 3.549 0.395 -2.175 1.00 0.58 H new ATOM 0 HA ALA A 39 4.245 3.132 -2.893 1.00 0.68 H new ATOM 0 HB1 ALA A 39 6.548 2.267 -2.813 1.00 0.69 H new ATOM 0 HB2 ALA A 39 5.649 1.913 -1.318 1.00 0.69 H new ATOM 0 HB3 ALA A 39 5.914 0.629 -2.522 1.00 0.69 H new ATOM 484 N CYS A 40 4.991 0.682 -4.981 1.00 0.62 N ATOM 485 CA CYS A 40 5.083 0.386 -6.395 1.00 0.68 C ATOM 486 C CYS A 40 3.703 -0.026 -6.901 1.00 0.75 C ATOM 487 O CYS A 40 2.958 0.810 -7.417 1.00 1.38 O ATOM 488 CB CYS A 40 6.161 -0.686 -6.684 1.00 0.67 C ATOM 489 SG CYS A 40 5.892 -2.334 -5.919 1.00 0.71 S ATOM 0 H CYS A 40 5.293 -0.070 -4.361 1.00 0.62 H new ATOM 0 HA CYS A 40 5.402 1.278 -6.934 1.00 0.68 H new ATOM 0 HB2 CYS A 40 6.233 -0.817 -7.764 1.00 0.67 H new ATOM 0 HB3 CYS A 40 7.124 -0.304 -6.345 1.00 0.67 H new ATOM 494 N ARG A 41 3.381 -1.302 -6.703 1.00 0.60 N ATOM 495 CA ARG A 41 2.030 -1.852 -6.894 1.00 0.61 C ATOM 496 C ARG A 41 2.073 -3.380 -6.968 1.00 0.53 C ATOM 497 O ARG A 41 1.111 -4.012 -7.409 1.00 0.68 O ATOM 498 CB ARG A 41 1.335 -1.292 -8.143 1.00 0.78 C ATOM 499 CG ARG A 41 -0.145 -1.005 -7.917 1.00 1.14 C ATOM 500 CD ARG A 41 -0.354 -0.123 -6.688 1.00 1.17 C ATOM 501 NE ARG A 41 -1.772 0.120 -6.403 1.00 1.62 N ATOM 502 CZ ARG A 41 -2.303 0.137 -5.176 1.00 1.99 C ATOM 503 NH1 ARG A 41 -1.542 -0.095 -4.113 1.00 2.00 N ATOM 504 NH2 ARG A 41 -3.600 0.366 -5.015 1.00 2.78 N ATOM 0 H ARG A 41 4.060 -2.000 -6.400 1.00 0.60 H new ATOM 0 HA ARG A 41 1.445 -1.544 -6.027 1.00 0.61 H new ATOM 0 HB2 ARG A 41 1.836 -0.374 -8.451 1.00 0.78 H new ATOM 0 HB3 ARG A 41 1.442 -2.003 -8.962 1.00 0.78 H new ATOM 0 HG2 ARG A 41 -0.561 -0.513 -8.796 1.00 1.14 H new ATOM 0 HG3 ARG A 41 -0.685 -1.943 -7.791 1.00 1.14 H new ATOM 0 HD2 ARG A 41 0.111 -0.596 -5.823 1.00 1.17 H new ATOM 0 HD3 ARG A 41 0.151 0.831 -6.840 1.00 1.17 H new ATOM 0 HE ARG A 41 -2.395 0.287 -7.193 1.00 1.62 H new ATOM 0 HH11 ARG A 41 -0.547 -0.287 -4.230 1.00 2.00 H new ATOM 0 HH12 ARG A 41 -1.952 -0.081 -3.179 1.00 2.00 H new ATOM 0 HH21 ARG A 41 -4.194 0.529 -5.828 1.00 2.78 H new ATOM 0 HH22 ARG A 41 -4.003 0.379 -4.078 1.00 2.78 H new ATOM 518 N LYS A 42 3.189 -3.965 -6.525 1.00 0.43 N ATOM 519 CA LYS A 42 3.359 -5.418 -6.495 1.00 0.42 C ATOM 520 C LYS A 42 2.193 -6.081 -5.770 1.00 0.36 C ATOM 521 O LYS A 42 1.743 -5.592 -4.737 1.00 0.35 O ATOM 522 CB LYS A 42 4.667 -5.764 -5.775 1.00 0.46 C ATOM 523 CG LYS A 42 4.899 -7.254 -5.556 1.00 0.51 C ATOM 524 CD LYS A 42 5.168 -7.980 -6.861 1.00 1.00 C ATOM 525 CE LYS A 42 5.348 -9.473 -6.641 1.00 1.15 C ATOM 526 NZ LYS A 42 4.074 -10.148 -6.270 1.00 1.80 N ATOM 0 H LYS A 42 3.996 -3.446 -6.179 1.00 0.43 H new ATOM 0 HA LYS A 42 3.389 -5.787 -7.520 1.00 0.42 H new ATOM 0 HB2 LYS A 42 5.500 -5.361 -6.351 1.00 0.46 H new ATOM 0 HB3 LYS A 42 4.677 -5.263 -4.807 1.00 0.46 H new ATOM 0 HG2 LYS A 42 5.743 -7.395 -4.881 1.00 0.51 H new ATOM 0 HG3 LYS A 42 4.026 -7.690 -5.071 1.00 0.51 H new ATOM 0 HD2 LYS A 42 4.341 -7.810 -7.550 1.00 1.00 H new ATOM 0 HD3 LYS A 42 6.063 -7.570 -7.329 1.00 1.00 H new ATOM 0 HE2 LYS A 42 5.745 -9.926 -7.549 1.00 1.15 H new ATOM 0 HE3 LYS A 42 6.085 -9.636 -5.855 1.00 1.15 H new ATOM 0 HZ1 LYS A 42 4.273 -11.123 -5.967 1.00 1.80 H new ATOM 0 HZ2 LYS A 42 3.620 -9.629 -5.492 1.00 1.80 H new ATOM 0 HZ3 LYS A 42 3.438 -10.165 -7.092 1.00 1.80 H new ATOM 540 N ALA A 43 1.697 -7.181 -6.322 1.00 0.41 N ATOM 541 CA ALA A 43 0.629 -7.930 -5.682 1.00 0.42 C ATOM 542 C ALA A 43 1.155 -8.638 -4.443 1.00 0.39 C ATOM 543 O ALA A 43 2.096 -9.432 -4.529 1.00 0.54 O ATOM 544 CB ALA A 43 0.024 -8.928 -6.653 1.00 0.53 C ATOM 0 H ALA A 43 2.017 -7.571 -7.208 1.00 0.41 H new ATOM 0 HA ALA A 43 -0.153 -7.234 -5.378 1.00 0.42 H new ATOM 0 HB1 ALA A 43 -0.774 -9.480 -6.157 1.00 0.53 H new ATOM 0 HB2 ALA A 43 -0.383 -8.397 -7.514 1.00 0.53 H new ATOM 0 HB3 ALA A 43 0.794 -9.624 -6.986 1.00 0.53 H new ATOM 550 N LEU A 44 0.570 -8.330 -3.296 1.00 0.35 N ATOM 551 CA LEU A 44 0.976 -8.946 -2.044 1.00 0.34 C ATOM 552 C LEU A 44 0.026 -10.060 -1.664 1.00 0.41 C ATOM 553 O LEU A 44 -1.173 -9.994 -1.944 1.00 0.47 O ATOM 554 CB LEU A 44 1.030 -7.922 -0.908 1.00 0.31 C ATOM 555 CG LEU A 44 2.360 -7.186 -0.736 1.00 0.25 C ATOM 556 CD1 LEU A 44 3.518 -8.169 -0.676 1.00 0.28 C ATOM 557 CD2 LEU A 44 2.576 -6.184 -1.846 1.00 0.27 C ATOM 0 H LEU A 44 -0.190 -7.655 -3.207 1.00 0.35 H new ATOM 0 HA LEU A 44 1.975 -9.354 -2.195 1.00 0.34 H new ATOM 0 HB2 LEU A 44 0.246 -7.183 -1.073 1.00 0.31 H new ATOM 0 HB3 LEU A 44 0.795 -8.432 0.026 1.00 0.31 H new ATOM 0 HG LEU A 44 2.319 -6.643 0.208 1.00 0.25 H new ATOM 0 HD11 LEU A 44 4.453 -7.623 -0.553 1.00 0.28 H new ATOM 0 HD12 LEU A 44 3.379 -8.844 0.168 1.00 0.28 H new ATOM 0 HD13 LEU A 44 3.553 -8.746 -1.600 1.00 0.28 H new ATOM 0 HD21 LEU A 44 3.529 -5.676 -1.697 1.00 0.27 H new ATOM 0 HD22 LEU A 44 2.586 -6.701 -2.806 1.00 0.27 H new ATOM 0 HD23 LEU A 44 1.769 -5.451 -1.837 1.00 0.27 H new ATOM 569 N ASP A 45 0.572 -11.079 -1.033 1.00 0.47 N ATOM 570 CA ASP A 45 -0.225 -12.168 -0.510 1.00 0.57 C ATOM 571 C ASP A 45 -0.111 -12.192 1.004 1.00 0.55 C ATOM 572 O ASP A 45 0.744 -11.505 1.563 1.00 0.54 O ATOM 573 CB ASP A 45 0.212 -13.513 -1.103 1.00 0.71 C ATOM 574 CG ASP A 45 -0.080 -13.612 -2.589 1.00 1.35 C ATOM 575 OD1 ASP A 45 -1.241 -13.900 -2.959 1.00 1.65 O ATOM 576 OD2 ASP A 45 0.847 -13.397 -3.397 1.00 2.17 O ATOM 0 H ASP A 45 1.574 -11.175 -0.869 1.00 0.47 H new ATOM 0 HA ASP A 45 -1.265 -12.008 -0.794 1.00 0.57 H new ATOM 0 HB2 ASP A 45 1.280 -13.651 -0.935 1.00 0.71 H new ATOM 0 HB3 ASP A 45 -0.300 -14.321 -0.580 1.00 0.71 H new ATOM 581 N SER A 46 -0.953 -12.974 1.660 1.00 0.66 N ATOM 582 CA SER A 46 -1.042 -12.979 3.120 1.00 0.71 C ATOM 583 C SER A 46 0.327 -13.122 3.800 1.00 0.65 C ATOM 584 O SER A 46 0.604 -12.462 4.804 1.00 0.73 O ATOM 585 CB SER A 46 -1.965 -14.114 3.558 1.00 0.90 C ATOM 586 OG SER A 46 -3.148 -14.116 2.775 1.00 1.58 O ATOM 0 H SER A 46 -1.594 -13.622 1.202 1.00 0.66 H new ATOM 0 HA SER A 46 -1.445 -12.015 3.431 1.00 0.71 H new ATOM 0 HB2 SER A 46 -1.451 -15.070 3.456 1.00 0.90 H new ATOM 0 HB3 SER A 46 -2.218 -14.000 4.612 1.00 0.90 H new ATOM 0 HG SER A 46 -3.731 -14.849 3.064 1.00 1.58 H new ATOM 592 N THR A 47 1.186 -13.956 3.236 1.00 0.63 N ATOM 593 CA THR A 47 2.461 -14.271 3.861 1.00 0.71 C ATOM 594 C THR A 47 3.574 -13.292 3.450 1.00 0.63 C ATOM 595 O THR A 47 4.562 -13.132 4.172 1.00 0.85 O ATOM 596 CB THR A 47 2.890 -15.706 3.492 1.00 0.89 C ATOM 597 OG1 THR A 47 1.754 -16.582 3.549 1.00 1.60 O ATOM 598 CG2 THR A 47 3.960 -16.215 4.442 1.00 1.71 C ATOM 0 H THR A 47 1.024 -14.427 2.346 1.00 0.63 H new ATOM 0 HA THR A 47 2.317 -14.182 4.938 1.00 0.71 H new ATOM 0 HB THR A 47 3.298 -15.689 2.481 1.00 0.89 H new ATOM 0 HG1 THR A 47 2.030 -17.492 3.312 1.00 1.60 H new ATOM 0 HG21 THR A 47 4.245 -17.229 4.160 1.00 1.71 H new ATOM 0 HG22 THR A 47 4.833 -15.565 4.389 1.00 1.71 H new ATOM 0 HG23 THR A 47 3.571 -16.218 5.460 1.00 1.71 H new ATOM 606 N THR A 48 3.413 -12.630 2.309 1.00 0.46 N ATOM 607 CA THR A 48 4.502 -11.849 1.726 1.00 0.43 C ATOM 608 C THR A 48 4.416 -10.356 2.048 1.00 0.33 C ATOM 609 O THR A 48 5.423 -9.653 1.984 1.00 0.36 O ATOM 610 CB THR A 48 4.552 -12.035 0.200 1.00 0.50 C ATOM 611 OG1 THR A 48 3.234 -11.908 -0.351 1.00 0.51 O ATOM 612 CG2 THR A 48 5.125 -13.394 -0.163 1.00 0.66 C ATOM 0 H THR A 48 2.546 -12.617 1.772 1.00 0.46 H new ATOM 0 HA THR A 48 5.416 -12.230 2.181 1.00 0.43 H new ATOM 0 HB THR A 48 5.199 -11.263 -0.216 1.00 0.50 H new ATOM 0 HG1 THR A 48 3.289 -11.882 -1.329 1.00 0.51 H new ATOM 0 HG21 THR A 48 5.150 -13.501 -1.247 1.00 0.66 H new ATOM 0 HG22 THR A 48 6.137 -13.480 0.233 1.00 0.66 H new ATOM 0 HG23 THR A 48 4.500 -14.178 0.265 1.00 0.66 H new ATOM 620 N VAL A 49 3.224 -9.870 2.383 1.00 0.33 N ATOM 621 CA VAL A 49 3.040 -8.442 2.652 1.00 0.30 C ATOM 622 C VAL A 49 3.825 -7.989 3.880 1.00 0.30 C ATOM 623 O VAL A 49 3.809 -8.639 4.926 1.00 0.36 O ATOM 624 CB VAL A 49 1.548 -8.053 2.818 1.00 0.35 C ATOM 625 CG1 VAL A 49 0.806 -9.072 3.672 1.00 0.46 C ATOM 626 CG2 VAL A 49 1.416 -6.667 3.431 1.00 0.51 C ATOM 0 H VAL A 49 2.379 -10.434 2.475 1.00 0.33 H new ATOM 0 HA VAL A 49 3.429 -7.927 1.774 1.00 0.30 H new ATOM 0 HB VAL A 49 1.098 -8.043 1.825 1.00 0.35 H new ATOM 0 HG11 VAL A 49 -0.237 -8.773 3.771 1.00 0.46 H new ATOM 0 HG12 VAL A 49 0.859 -10.052 3.198 1.00 0.46 H new ATOM 0 HG13 VAL A 49 1.264 -9.122 4.660 1.00 0.46 H new ATOM 0 HG21 VAL A 49 0.361 -6.415 3.538 1.00 0.51 H new ATOM 0 HG22 VAL A 49 1.893 -6.656 4.411 1.00 0.51 H new ATOM 0 HG23 VAL A 49 1.900 -5.935 2.784 1.00 0.51 H new ATOM 636 N ALA A 50 4.529 -6.875 3.727 1.00 0.29 N ATOM 637 CA ALA A 50 5.248 -6.266 4.826 1.00 0.34 C ATOM 638 C ALA A 50 4.473 -5.064 5.346 1.00 0.34 C ATOM 639 O ALA A 50 4.391 -4.030 4.681 1.00 0.36 O ATOM 640 CB ALA A 50 6.640 -5.855 4.376 1.00 0.38 C ATOM 0 H ALA A 50 4.614 -6.375 2.842 1.00 0.29 H new ATOM 0 HA ALA A 50 5.350 -6.990 5.634 1.00 0.34 H new ATOM 0 HB1 ALA A 50 7.172 -5.398 5.210 1.00 0.38 H new ATOM 0 HB2 ALA A 50 7.187 -6.734 4.035 1.00 0.38 H new ATOM 0 HB3 ALA A 50 6.561 -5.137 3.559 1.00 0.38 H new ATOM 646 N ALA A 51 3.889 -5.213 6.522 1.00 0.39 N ATOM 647 CA ALA A 51 3.128 -4.142 7.139 1.00 0.42 C ATOM 648 C ALA A 51 3.892 -3.544 8.312 1.00 0.48 C ATOM 649 O ALA A 51 4.564 -4.259 9.057 1.00 0.68 O ATOM 650 CB ALA A 51 1.768 -4.652 7.591 1.00 0.54 C ATOM 0 H ALA A 51 3.928 -6.071 7.071 1.00 0.39 H new ATOM 0 HA ALA A 51 2.976 -3.357 6.398 1.00 0.42 H new ATOM 0 HB1 ALA A 51 1.209 -3.838 8.052 1.00 0.54 H new ATOM 0 HB2 ALA A 51 1.216 -5.029 6.730 1.00 0.54 H new ATOM 0 HB3 ALA A 51 1.903 -5.455 8.316 1.00 0.54 H new ATOM 656 N HIS A 52 3.791 -2.235 8.468 1.00 0.56 N ATOM 657 CA HIS A 52 4.446 -1.546 9.565 1.00 0.64 C ATOM 658 C HIS A 52 3.608 -0.345 9.985 1.00 0.68 C ATOM 659 O HIS A 52 3.427 0.592 9.210 1.00 0.71 O ATOM 660 CB HIS A 52 5.857 -1.106 9.156 1.00 0.74 C ATOM 661 CG HIS A 52 6.733 -0.727 10.312 1.00 0.93 C ATOM 662 ND1 HIS A 52 6.976 0.468 10.897 1.00 1.45 N flip ATOM 663 CD2 HIS A 52 7.486 -1.646 11.006 1.00 1.28 C flip ATOM 664 CE1 HIS A 52 7.861 0.252 11.926 1.00 1.49 C flip ATOM 665 NE2 HIS A 52 8.150 -1.035 11.966 1.00 1.32 N flip ATOM 0 H HIS A 52 3.259 -1.627 7.846 1.00 0.56 H new ATOM 0 HA HIS A 52 4.538 -2.227 10.411 1.00 0.64 H new ATOM 0 HB2 HIS A 52 6.333 -1.915 8.602 1.00 0.74 H new ATOM 0 HB3 HIS A 52 5.780 -0.257 8.477 1.00 0.74 H new ATOM 0 HD2 HIS A 52 7.526 -2.705 10.796 1.00 1.28 H new ATOM 0 HE1 HIS A 52 8.254 1.008 12.590 1.00 1.49 H new ATOM 0 HE2 HIS A 52 8.782 -1.482 12.630 1.00 1.32 H new ATOM 674 N GLU A 53 3.084 -0.401 11.208 1.00 0.82 N ATOM 675 CA GLU A 53 2.243 0.660 11.772 1.00 0.97 C ATOM 676 C GLU A 53 0.957 0.850 10.966 1.00 0.94 C ATOM 677 O GLU A 53 -0.040 0.166 11.198 1.00 1.26 O ATOM 678 CB GLU A 53 3.008 1.987 11.869 1.00 1.10 C ATOM 679 CG GLU A 53 4.321 1.882 12.626 1.00 1.47 C ATOM 680 CD GLU A 53 4.170 1.195 13.964 1.00 1.74 C ATOM 681 OE1 GLU A 53 3.763 1.866 14.932 1.00 2.26 O ATOM 682 OE2 GLU A 53 4.449 -0.019 14.050 1.00 2.36 O ATOM 0 H GLU A 53 3.230 -1.187 11.841 1.00 0.82 H new ATOM 0 HA GLU A 53 1.969 0.345 12.779 1.00 0.97 H new ATOM 0 HB2 GLU A 53 3.208 2.355 10.863 1.00 1.10 H new ATOM 0 HB3 GLU A 53 2.374 2.726 12.359 1.00 1.10 H new ATOM 0 HG2 GLU A 53 5.042 1.334 12.020 1.00 1.47 H new ATOM 0 HG3 GLU A 53 4.728 2.881 12.779 1.00 1.47 H new ATOM 689 N SER A 54 0.985 1.763 10.011 1.00 0.83 N ATOM 690 CA SER A 54 -0.191 2.064 9.211 1.00 0.94 C ATOM 691 C SER A 54 0.128 1.929 7.726 1.00 0.85 C ATOM 692 O SER A 54 -0.618 2.407 6.869 1.00 1.06 O ATOM 693 CB SER A 54 -0.678 3.480 9.520 1.00 1.17 C ATOM 694 OG SER A 54 -0.911 3.647 10.910 1.00 1.85 O ATOM 0 H SER A 54 1.811 2.310 9.770 1.00 0.83 H new ATOM 0 HA SER A 54 -0.979 1.354 9.461 1.00 0.94 H new ATOM 0 HB2 SER A 54 0.063 4.205 9.182 1.00 1.17 H new ATOM 0 HB3 SER A 54 -1.596 3.681 8.967 1.00 1.17 H new ATOM 0 HG SER A 54 -1.220 4.561 11.082 1.00 1.85 H new ATOM 700 N GLU A 55 1.240 1.270 7.433 1.00 0.70 N ATOM 701 CA GLU A 55 1.699 1.112 6.063 1.00 0.72 C ATOM 702 C GLU A 55 1.832 -0.366 5.708 1.00 0.62 C ATOM 703 O GLU A 55 2.075 -1.198 6.576 1.00 0.87 O ATOM 704 CB GLU A 55 3.038 1.825 5.876 1.00 0.88 C ATOM 705 CG GLU A 55 2.974 3.320 6.133 1.00 1.09 C ATOM 706 CD GLU A 55 4.299 4.008 5.892 1.00 1.79 C ATOM 707 OE1 GLU A 55 5.116 4.083 6.829 1.00 2.50 O ATOM 708 OE2 GLU A 55 4.523 4.491 4.760 1.00 2.34 O ATOM 0 H GLU A 55 1.843 0.834 8.131 1.00 0.70 H new ATOM 0 HA GLU A 55 0.963 1.559 5.395 1.00 0.72 H new ATOM 0 HB2 GLU A 55 3.773 1.381 6.547 1.00 0.88 H new ATOM 0 HB3 GLU A 55 3.391 1.655 4.859 1.00 0.88 H new ATOM 0 HG2 GLU A 55 2.216 3.764 5.488 1.00 1.09 H new ATOM 0 HG3 GLU A 55 2.660 3.495 7.162 1.00 1.09 H new ATOM 715 N ILE A 56 1.647 -0.679 4.430 1.00 0.51 N ATOM 716 CA ILE A 56 1.759 -2.047 3.930 1.00 0.40 C ATOM 717 C ILE A 56 2.354 -2.034 2.524 1.00 0.36 C ATOM 718 O ILE A 56 1.875 -1.309 1.645 1.00 0.42 O ATOM 719 CB ILE A 56 0.380 -2.770 3.939 1.00 0.44 C ATOM 720 CG1 ILE A 56 0.192 -3.642 2.694 1.00 0.42 C ATOM 721 CG2 ILE A 56 -0.757 -1.768 4.060 1.00 0.59 C ATOM 722 CD1 ILE A 56 -1.143 -4.350 2.651 1.00 0.51 C ATOM 0 H ILE A 56 1.415 0.007 3.711 1.00 0.51 H new ATOM 0 HA ILE A 56 2.422 -2.603 4.593 1.00 0.40 H new ATOM 0 HB ILE A 56 0.362 -3.424 4.811 1.00 0.44 H new ATOM 0 HG12 ILE A 56 0.293 -3.019 1.805 1.00 0.42 H new ATOM 0 HG13 ILE A 56 0.990 -4.384 2.656 1.00 0.42 H new ATOM 0 HG21 ILE A 56 -1.710 -2.298 4.064 1.00 0.59 H new ATOM 0 HG22 ILE A 56 -0.650 -1.207 4.988 1.00 0.59 H new ATOM 0 HG23 ILE A 56 -0.728 -1.081 3.215 1.00 0.59 H new ATOM 0 HD11 ILE A 56 -1.208 -4.949 1.743 1.00 0.51 H new ATOM 0 HD12 ILE A 56 -1.239 -4.999 3.522 1.00 0.51 H new ATOM 0 HD13 ILE A 56 -1.946 -3.613 2.658 1.00 0.51 H new ATOM 734 N TYR A 57 3.419 -2.804 2.319 1.00 0.30 N ATOM 735 CA TYR A 57 4.122 -2.799 1.041 1.00 0.31 C ATOM 736 C TYR A 57 4.677 -4.165 0.699 1.00 0.25 C ATOM 737 O TYR A 57 4.608 -5.105 1.498 1.00 0.25 O ATOM 738 CB TYR A 57 5.292 -1.805 1.054 1.00 0.39 C ATOM 739 CG TYR A 57 4.914 -0.398 1.444 1.00 0.42 C ATOM 740 CD1 TYR A 57 4.423 0.493 0.503 1.00 1.06 C ATOM 741 CD2 TYR A 57 5.038 0.033 2.755 1.00 1.12 C ATOM 742 CE1 TYR A 57 4.063 1.775 0.859 1.00 1.11 C ATOM 743 CE2 TYR A 57 4.675 1.310 3.119 1.00 1.17 C ATOM 744 CZ TYR A 57 4.187 2.177 2.168 1.00 0.63 C ATOM 745 OH TYR A 57 3.817 3.450 2.528 1.00 0.76 O ATOM 0 H TYR A 57 3.812 -3.436 3.017 1.00 0.30 H new ATOM 0 HA TYR A 57 3.387 -2.505 0.292 1.00 0.31 H new ATOM 0 HB2 TYR A 57 6.053 -2.168 1.745 1.00 0.39 H new ATOM 0 HB3 TYR A 57 5.745 -1.784 0.063 1.00 0.39 H new ATOM 0 HD1 TYR A 57 4.321 0.178 -0.525 1.00 1.06 H new ATOM 0 HD2 TYR A 57 5.425 -0.643 3.503 1.00 1.12 H new ATOM 0 HE1 TYR A 57 3.686 2.460 0.114 1.00 1.11 H new ATOM 0 HE2 TYR A 57 4.773 1.630 4.146 1.00 1.17 H new ATOM 0 HH TYR A 57 4.428 3.786 3.217 1.00 0.76 H new ATOM 755 N CYS A 58 5.230 -4.261 -0.502 1.00 0.26 N ATOM 756 CA CYS A 58 5.959 -5.437 -0.908 1.00 0.27 C ATOM 757 C CYS A 58 7.315 -5.442 -0.207 1.00 0.28 C ATOM 758 O CYS A 58 7.767 -4.408 0.296 1.00 0.35 O ATOM 759 CB CYS A 58 6.138 -5.463 -2.434 1.00 0.46 C ATOM 760 SG CYS A 58 7.413 -4.327 -3.085 1.00 0.91 S ATOM 0 H CYS A 58 5.183 -3.529 -1.211 1.00 0.26 H new ATOM 0 HA CYS A 58 5.399 -6.329 -0.625 1.00 0.27 H new ATOM 0 HB2 CYS A 58 6.390 -6.479 -2.737 1.00 0.46 H new ATOM 0 HB3 CYS A 58 5.184 -5.219 -2.900 1.00 0.46 H new ATOM 765 N LYS A 59 7.960 -6.598 -0.178 1.00 0.34 N ATOM 766 CA LYS A 59 9.241 -6.740 0.507 1.00 0.41 C ATOM 767 C LYS A 59 10.343 -5.967 -0.209 1.00 0.41 C ATOM 768 O LYS A 59 11.429 -5.767 0.340 1.00 0.48 O ATOM 769 CB LYS A 59 9.624 -8.215 0.628 1.00 0.55 C ATOM 770 CG LYS A 59 8.686 -9.011 1.520 1.00 0.64 C ATOM 771 CD LYS A 59 9.105 -10.467 1.615 1.00 0.87 C ATOM 772 CE LYS A 59 9.005 -11.167 0.269 1.00 1.30 C ATOM 773 NZ LYS A 59 9.471 -12.574 0.345 1.00 1.96 N ATOM 0 H LYS A 59 7.620 -7.452 -0.620 1.00 0.34 H new ATOM 0 HA LYS A 59 9.130 -6.321 1.507 1.00 0.41 H new ATOM 0 HB2 LYS A 59 9.635 -8.662 -0.366 1.00 0.55 H new ATOM 0 HB3 LYS A 59 10.638 -8.288 1.022 1.00 0.55 H new ATOM 0 HG2 LYS A 59 8.670 -8.571 2.517 1.00 0.64 H new ATOM 0 HG3 LYS A 59 7.671 -8.949 1.128 1.00 0.64 H new ATOM 0 HD2 LYS A 59 10.129 -10.528 1.982 1.00 0.87 H new ATOM 0 HD3 LYS A 59 8.475 -10.981 2.341 1.00 0.87 H new ATOM 0 HE2 LYS A 59 7.972 -11.144 -0.077 1.00 1.30 H new ATOM 0 HE3 LYS A 59 9.600 -10.626 -0.467 1.00 1.30 H new ATOM 0 HZ1 LYS A 59 9.388 -13.018 -0.592 1.00 1.96 H new ATOM 0 HZ2 LYS A 59 10.465 -12.595 0.651 1.00 1.96 H new ATOM 0 HZ3 LYS A 59 8.887 -13.097 1.029 1.00 1.96 H new ATOM 787 N VAL A 60 10.062 -5.518 -1.425 1.00 0.44 N ATOM 788 CA VAL A 60 11.033 -4.764 -2.196 1.00 0.52 C ATOM 789 C VAL A 60 11.076 -3.313 -1.721 1.00 0.48 C ATOM 790 O VAL A 60 12.133 -2.807 -1.343 1.00 0.52 O ATOM 791 CB VAL A 60 10.713 -4.810 -3.705 1.00 0.62 C ATOM 792 CG1 VAL A 60 11.786 -4.098 -4.510 1.00 0.85 C ATOM 793 CG2 VAL A 60 10.556 -6.247 -4.177 1.00 0.78 C ATOM 0 H VAL A 60 9.169 -5.664 -1.896 1.00 0.44 H new ATOM 0 HA VAL A 60 12.009 -5.225 -2.040 1.00 0.52 H new ATOM 0 HB VAL A 60 9.769 -4.290 -3.865 1.00 0.62 H new ATOM 0 HG11 VAL A 60 11.537 -4.145 -5.570 1.00 0.85 H new ATOM 0 HG12 VAL A 60 11.844 -3.056 -4.197 1.00 0.85 H new ATOM 0 HG13 VAL A 60 12.748 -4.582 -4.342 1.00 0.85 H new ATOM 0 HG21 VAL A 60 10.331 -6.257 -5.243 1.00 0.78 H new ATOM 0 HG22 VAL A 60 11.482 -6.792 -3.997 1.00 0.78 H new ATOM 0 HG23 VAL A 60 9.742 -6.723 -3.630 1.00 0.78 H new ATOM 803 N CYS A 61 9.917 -2.659 -1.695 1.00 0.44 N ATOM 804 CA CYS A 61 9.843 -1.272 -1.252 1.00 0.46 C ATOM 805 C CYS A 61 10.146 -1.164 0.238 1.00 0.43 C ATOM 806 O CYS A 61 10.743 -0.182 0.691 1.00 0.49 O ATOM 807 CB CYS A 61 8.471 -0.673 -1.557 1.00 0.49 C ATOM 808 SG CYS A 61 8.045 -0.659 -3.326 1.00 0.64 S ATOM 0 H CYS A 61 9.024 -3.065 -1.973 1.00 0.44 H new ATOM 0 HA CYS A 61 10.595 -0.706 -1.802 1.00 0.46 H new ATOM 0 HB2 CYS A 61 7.711 -1.237 -1.016 1.00 0.49 H new ATOM 0 HB3 CYS A 61 8.440 0.349 -1.178 1.00 0.49 H new ATOM 813 N TYR A 62 9.740 -2.177 0.992 1.00 0.38 N ATOM 814 CA TYR A 62 9.995 -2.213 2.424 1.00 0.42 C ATOM 815 C TYR A 62 11.499 -2.256 2.694 1.00 0.48 C ATOM 816 O TYR A 62 12.016 -1.486 3.506 1.00 0.55 O ATOM 817 CB TYR A 62 9.309 -3.435 3.046 1.00 0.46 C ATOM 818 CG TYR A 62 9.220 -3.398 4.557 1.00 0.54 C ATOM 819 CD1 TYR A 62 8.146 -2.796 5.202 1.00 0.60 C ATOM 820 CD2 TYR A 62 10.225 -3.953 5.340 1.00 0.65 C ATOM 821 CE1 TYR A 62 8.075 -2.752 6.581 1.00 0.73 C ATOM 822 CE2 TYR A 62 10.162 -3.914 6.719 1.00 0.77 C ATOM 823 CZ TYR A 62 9.031 -3.352 7.331 1.00 0.80 C ATOM 824 OH TYR A 62 9.022 -3.270 8.708 1.00 0.94 O ATOM 0 H TYR A 62 9.232 -2.986 0.634 1.00 0.38 H new ATOM 0 HA TYR A 62 9.587 -1.310 2.878 1.00 0.42 H new ATOM 0 HB2 TYR A 62 8.302 -3.520 2.636 1.00 0.46 H new ATOM 0 HB3 TYR A 62 9.851 -4.332 2.748 1.00 0.46 H new ATOM 0 HD1 TYR A 62 7.354 -2.355 4.615 1.00 0.60 H new ATOM 0 HD2 TYR A 62 11.071 -4.424 4.861 1.00 0.65 H new ATOM 0 HE1 TYR A 62 7.256 -2.238 7.062 1.00 0.73 H new ATOM 0 HE2 TYR A 62 10.970 -4.310 7.317 1.00 0.77 H new ATOM 0 HH TYR A 62 9.787 -3.764 9.070 1.00 0.94 H new ATOM 834 N GLY A 63 12.195 -3.142 1.983 1.00 0.51 N ATOM 835 CA GLY A 63 13.629 -3.292 2.161 1.00 0.62 C ATOM 836 C GLY A 63 14.411 -2.079 1.690 1.00 0.64 C ATOM 837 O GLY A 63 15.547 -1.859 2.111 1.00 0.80 O ATOM 0 H GLY A 63 11.787 -3.762 1.283 1.00 0.51 H new ATOM 0 HA2 GLY A 63 13.843 -3.470 3.215 1.00 0.62 H new ATOM 0 HA3 GLY A 63 13.968 -4.172 1.614 1.00 0.62 H new ATOM 841 N ARG A 64 13.811 -1.297 0.801 1.00 0.60 N ATOM 842 CA ARG A 64 14.443 -0.080 0.307 1.00 0.68 C ATOM 843 C ARG A 64 14.377 1.030 1.351 1.00 0.71 C ATOM 844 O ARG A 64 15.391 1.648 1.670 1.00 0.84 O ATOM 845 CB ARG A 64 13.783 0.386 -0.992 1.00 0.73 C ATOM 846 CG ARG A 64 13.998 -0.561 -2.157 1.00 1.17 C ATOM 847 CD ARG A 64 13.279 -0.080 -3.404 1.00 1.29 C ATOM 848 NE ARG A 64 13.837 1.169 -3.917 1.00 1.76 N ATOM 849 CZ ARG A 64 13.269 1.901 -4.874 1.00 2.22 C ATOM 850 NH1 ARG A 64 12.113 1.528 -5.407 1.00 2.24 N ATOM 851 NH2 ARG A 64 13.873 3.002 -5.297 1.00 3.11 N ATOM 0 H ARG A 64 12.889 -1.484 0.408 1.00 0.60 H new ATOM 0 HA ARG A 64 15.490 -0.308 0.106 1.00 0.68 H new ATOM 0 HB2 ARG A 64 12.713 0.504 -0.824 1.00 0.73 H new ATOM 0 HB3 ARG A 64 14.174 1.368 -1.256 1.00 0.73 H new ATOM 0 HG2 ARG A 64 15.065 -0.651 -2.362 1.00 1.17 H new ATOM 0 HG3 ARG A 64 13.640 -1.555 -1.890 1.00 1.17 H new ATOM 0 HD2 ARG A 64 13.341 -0.847 -4.176 1.00 1.29 H new ATOM 0 HD3 ARG A 64 12.222 0.062 -3.180 1.00 1.29 H new ATOM 0 HE ARG A 64 14.715 1.501 -3.518 1.00 1.76 H new ATOM 0 HH11 ARG A 64 11.654 0.676 -5.084 1.00 2.24 H new ATOM 0 HH12 ARG A 64 11.683 2.093 -6.139 1.00 2.24 H new ATOM 0 HH21 ARG A 64 14.765 3.283 -4.890 1.00 3.11 H new ATOM 0 HH22 ARG A 64 13.446 3.569 -6.029 1.00 3.11 H new ATOM 865 N ARG A 65 13.186 1.271 1.886 1.00 0.67 N ATOM 866 CA ARG A 65 12.991 2.355 2.842 1.00 0.77 C ATOM 867 C ARG A 65 13.588 1.999 4.204 1.00 0.83 C ATOM 868 O ARG A 65 14.224 2.830 4.850 1.00 0.97 O ATOM 869 CB ARG A 65 11.504 2.681 2.990 1.00 0.84 C ATOM 870 CG ARG A 65 11.240 3.900 3.858 1.00 1.33 C ATOM 871 CD ARG A 65 9.755 4.128 4.085 1.00 1.31 C ATOM 872 NE ARG A 65 9.035 4.450 2.852 1.00 1.86 N ATOM 873 CZ ARG A 65 7.729 4.719 2.808 1.00 2.08 C ATOM 874 NH1 ARG A 65 7.012 4.706 3.923 1.00 1.79 N ATOM 875 NH2 ARG A 65 7.148 5.006 1.647 1.00 2.98 N ATOM 0 H ARG A 65 12.345 0.734 1.676 1.00 0.67 H new ATOM 0 HA ARG A 65 13.508 3.235 2.459 1.00 0.77 H new ATOM 0 HB2 ARG A 65 11.075 2.847 2.002 1.00 0.84 H new ATOM 0 HB3 ARG A 65 10.991 1.820 3.419 1.00 0.84 H new ATOM 0 HG2 ARG A 65 11.738 3.775 4.819 1.00 1.33 H new ATOM 0 HG3 ARG A 65 11.674 4.782 3.386 1.00 1.33 H new ATOM 0 HD2 ARG A 65 9.319 3.234 4.532 1.00 1.31 H new ATOM 0 HD3 ARG A 65 9.622 4.940 4.800 1.00 1.31 H new ATOM 0 HE ARG A 65 9.561 4.470 1.978 1.00 1.86 H new ATOM 0 HH11 ARG A 65 7.459 4.490 4.814 1.00 1.79 H new ATOM 0 HH12 ARG A 65 6.014 4.912 3.890 1.00 1.79 H new ATOM 0 HH21 ARG A 65 7.701 5.020 0.790 1.00 2.98 H new ATOM 0 HH22 ARG A 65 6.150 5.212 1.613 1.00 2.98 H new ATOM 889 N TYR A 66 13.394 0.759 4.630 1.00 0.82 N ATOM 890 CA TYR A 66 13.898 0.309 5.926 1.00 0.96 C ATOM 891 C TYR A 66 15.275 -0.329 5.786 1.00 1.07 C ATOM 892 O TYR A 66 15.709 -1.097 6.646 1.00 1.35 O ATOM 893 CB TYR A 66 12.918 -0.675 6.568 1.00 1.04 C ATOM 894 CG TYR A 66 11.624 -0.032 7.011 1.00 1.07 C ATOM 895 CD1 TYR A 66 11.500 0.539 8.270 1.00 1.43 C ATOM 896 CD2 TYR A 66 10.525 -0.003 6.163 1.00 1.59 C ATOM 897 CE1 TYR A 66 10.313 1.120 8.673 1.00 1.50 C ATOM 898 CE2 TYR A 66 9.337 0.574 6.558 1.00 1.71 C ATOM 899 CZ TYR A 66 9.256 1.163 7.831 1.00 1.32 C ATOM 900 OH TYR A 66 8.052 1.709 8.207 1.00 1.50 O ATOM 0 H TYR A 66 12.893 0.046 4.101 1.00 0.82 H new ATOM 0 HA TYR A 66 13.993 1.181 6.573 1.00 0.96 H new ATOM 0 HB2 TYR A 66 12.695 -1.470 5.857 1.00 1.04 H new ATOM 0 HB3 TYR A 66 13.396 -1.142 7.429 1.00 1.04 H new ATOM 0 HD1 TYR A 66 12.344 0.529 8.944 1.00 1.43 H new ATOM 0 HD2 TYR A 66 10.602 -0.439 5.178 1.00 1.59 H new ATOM 0 HE1 TYR A 66 10.229 1.541 9.664 1.00 1.50 H new ATOM 0 HE2 TYR A 66 8.481 0.573 5.899 1.00 1.71 H new ATOM 0 HH TYR A 66 7.784 1.344 9.076 1.00 1.50 H new TER 910 TYR A 66 HETATM 911 ZN ZN A 86 6.489 -2.307 -3.693 1.00 0.50 ZN HETATM 912 ZN ZN A 87 -9.112 1.130 -2.569 1.00 0.42 ZN