USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 326 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 32 SER OG : rot -26:sc= 1.12 USER MOD Set 1.2: A 43 THR OG1 : rot -62:sc= 0.522 USER MOD Set 2.1: A 10 TYR OH : rot 170:sc= 0.595 USER MOD Set 2.2: A 19 SER OG : rot 180:sc= 0.546 USER MOD Set 3.1: A 9 THR OG1 : rot 150:sc= -0.464 USER MOD Set 3.2: A 27 LYS NZ :NH3+ 180:sc= 0.0149 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ -168:sc= -0.0873 (180deg=-0.283) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -0.0939 X(o=-0.094,f=-0.15) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.247 K(o=0.25,f=-3.7!) USER MOD Single : A 23 HIS : no HE2:sc= -19.1! C(o=-19!,f=-20!) USER MOD Single : A 25 LYS NZ :NH3+ 147:sc= 1.08 (180deg=0.588) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.393 F(o=-1.2,f=-0.39) USER MOD Single : A 29 HIS : no HE2:sc= 0.197 K(o=0.2,f=-6!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -1.63! C(o=-1.6!,f=-5.5!) USER MOD Single : A 37 ASN :FLIP amide:sc= -1.3 F(o=-2.8!,f=-1.3) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 45 ASN : amide:sc= -0.192 K(o=-0.19,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.219 -7.034 11.937 1.00 0.00 N ATOM 2 CA LYS A 1 -9.016 -5.914 12.521 1.00 0.00 C ATOM 3 C LYS A 1 -8.500 -4.552 12.045 1.00 0.00 C ATOM 4 O LYS A 1 -8.318 -3.633 12.844 1.00 0.00 O ATOM 5 CB LYS A 1 -8.945 -5.995 14.053 1.00 0.00 C ATOM 6 CG LYS A 1 -9.493 -7.287 14.643 1.00 0.00 C ATOM 7 CD LYS A 1 -9.375 -7.289 16.158 1.00 0.00 C ATOM 8 CE LYS A 1 -9.880 -8.590 16.756 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.752 -8.596 18.240 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.709 -7.935 12.109 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.113 -6.888 10.913 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.279 -7.060 12.382 1.00 0.00 H new ATOM 0 HA LYS A 1 -10.049 -6.011 12.188 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.906 -5.881 14.362 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.497 -5.155 14.475 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -10.538 -7.407 14.356 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.950 -8.138 14.232 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.334 -7.137 16.443 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -9.943 -6.454 16.569 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -10.924 -8.737 16.479 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.318 -9.426 16.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -10.106 -9.499 18.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.752 -8.480 18.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.308 -7.813 18.640 1.00 0.00 H new ATOM 25 N THR A 2 -8.270 -4.430 10.739 1.00 0.00 N ATOM 26 CA THR A 2 -7.779 -3.182 10.149 1.00 0.00 C ATOM 27 C THR A 2 -8.367 -2.973 8.759 1.00 0.00 C ATOM 28 O THR A 2 -8.939 -3.894 8.172 1.00 0.00 O ATOM 29 CB THR A 2 -6.250 -3.174 10.075 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.770 -4.317 9.396 1.00 0.00 O ATOM 31 CG2 THR A 2 -5.578 -3.133 11.425 1.00 0.00 C ATOM 0 H THR A 2 -8.416 -5.182 10.066 1.00 0.00 H new ATOM 0 HA THR A 2 -8.100 -2.363 10.793 1.00 0.00 H new ATOM 0 HB THR A 2 -6.001 -2.259 9.537 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.791 -4.289 9.360 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.496 -3.130 11.293 1.00 0.00 H new ATOM 0 HG22 THR A 2 -5.882 -2.230 11.955 1.00 0.00 H new ATOM 0 HG23 THR A 2 -5.870 -4.009 12.004 1.00 0.00 H new ATOM 39 N CYS A 3 -8.234 -1.760 8.233 1.00 0.00 N ATOM 40 CA CYS A 3 -8.768 -1.446 6.909 1.00 0.00 C ATOM 41 C CYS A 3 -7.647 -1.185 5.903 1.00 0.00 C ATOM 42 O CYS A 3 -6.642 -0.546 6.229 1.00 0.00 O ATOM 43 CB CYS A 3 -9.702 -0.233 6.978 1.00 0.00 C ATOM 44 SG CYS A 3 -11.168 -0.477 8.034 1.00 0.00 S ATOM 0 H CYS A 3 -7.765 -0.982 8.697 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.335 -2.313 6.570 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -9.140 0.624 7.349 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -10.032 0.015 5.969 1.00 0.00 H new ATOM 49 N GLU A 4 -7.838 -1.673 4.675 1.00 0.00 N ATOM 50 CA GLU A 4 -6.855 -1.484 3.605 1.00 0.00 C ATOM 51 C GLU A 4 -7.425 -0.614 2.486 1.00 0.00 C ATOM 52 O GLU A 4 -8.579 -0.775 2.081 1.00 0.00 O ATOM 53 CB GLU A 4 -6.383 -2.826 3.028 1.00 0.00 C ATOM 54 CG GLU A 4 -5.623 -3.697 4.020 1.00 0.00 C ATOM 55 CD GLU A 4 -5.044 -4.947 3.380 1.00 0.00 C ATOM 56 OE1 GLU A 4 -4.201 -4.815 2.460 1.00 0.00 O ATOM 57 OE2 GLU A 4 -5.429 -6.058 3.795 1.00 0.00 O ATOM 0 H GLU A 4 -8.664 -2.202 4.397 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.996 -0.978 4.046 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.250 -3.378 2.666 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.744 -2.634 2.166 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.816 -3.115 4.465 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.292 -3.986 4.831 1.00 0.00 H new ATOM 64 N HIS A 5 -6.604 0.309 1.989 1.00 0.00 N ATOM 65 CA HIS A 5 -7.020 1.207 0.916 1.00 0.00 C ATOM 66 C HIS A 5 -5.908 1.415 -0.114 1.00 0.00 C ATOM 67 O HIS A 5 -4.725 1.459 0.233 1.00 0.00 O ATOM 68 CB HIS A 5 -7.456 2.560 1.494 1.00 0.00 C ATOM 69 CG HIS A 5 -8.617 2.465 2.431 1.00 0.00 C ATOM 70 ND1 HIS A 5 -9.848 1.979 2.051 1.00 0.00 N ATOM 71 CD2 HIS A 5 -8.730 2.787 3.741 1.00 0.00 C ATOM 72 CE1 HIS A 5 -10.668 2.003 3.086 1.00 0.00 C ATOM 73 NE2 HIS A 5 -10.016 2.491 4.124 1.00 0.00 N ATOM 0 H HIS A 5 -5.648 0.454 2.313 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.864 0.740 0.408 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.613 3.010 2.018 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -7.716 3.229 0.674 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -7.954 3.200 4.368 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.698 1.678 3.083 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -10.403 2.626 5.058 1.00 0.00 H new ATOM 82 N LEU A 6 -6.308 1.551 -1.378 1.00 0.00 N ATOM 83 CA LEU A 6 -5.372 1.771 -2.480 1.00 0.00 C ATOM 84 C LEU A 6 -5.167 3.274 -2.710 1.00 0.00 C ATOM 85 O LEU A 6 -6.129 4.014 -2.930 1.00 0.00 O ATOM 86 CB LEU A 6 -5.897 1.064 -3.744 1.00 0.00 C ATOM 87 CG LEU A 6 -5.082 1.241 -5.030 1.00 0.00 C ATOM 88 CD1 LEU A 6 -5.130 2.675 -5.530 1.00 0.00 C ATOM 89 CD2 LEU A 6 -3.649 0.804 -4.803 1.00 0.00 C ATOM 0 H LEU A 6 -7.286 1.512 -1.666 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.400 1.346 -2.231 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.966 -0.003 -3.531 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.910 1.418 -3.934 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.528 0.611 -5.800 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.541 2.762 -6.443 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.163 2.954 -5.737 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.720 3.339 -4.769 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.079 0.934 -5.723 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.205 1.409 -4.012 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.631 -0.246 -4.510 1.00 0.00 H new ATOM 101 N ALA A 7 -3.911 3.721 -2.642 1.00 0.00 N ATOM 102 CA ALA A 7 -3.589 5.138 -2.827 1.00 0.00 C ATOM 103 C ALA A 7 -3.554 5.527 -4.306 1.00 0.00 C ATOM 104 O ALA A 7 -2.978 4.819 -5.135 1.00 0.00 O ATOM 105 CB ALA A 7 -2.266 5.471 -2.150 1.00 0.00 C ATOM 0 H ALA A 7 -3.103 3.125 -2.461 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.382 5.722 -2.359 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -2.039 6.527 -2.295 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.340 5.259 -1.083 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.472 4.866 -2.586 1.00 0.00 H new ATOM 111 N ASP A 8 -4.170 6.663 -4.623 1.00 0.00 N ATOM 112 CA ASP A 8 -4.223 7.165 -5.999 1.00 0.00 C ATOM 113 C ASP A 8 -3.010 8.047 -6.357 1.00 0.00 C ATOM 114 O ASP A 8 -3.069 8.842 -7.297 1.00 0.00 O ATOM 115 CB ASP A 8 -5.527 7.945 -6.211 1.00 0.00 C ATOM 116 CG ASP A 8 -5.741 9.021 -5.165 1.00 0.00 C ATOM 117 OD1 ASP A 8 -4.888 9.926 -5.055 1.00 0.00 O ATOM 118 OD2 ASP A 8 -6.757 8.947 -4.446 1.00 0.00 O ATOM 0 H ASP A 8 -4.643 7.258 -3.943 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.191 6.302 -6.664 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.515 8.403 -7.200 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -6.368 7.252 -6.191 1.00 0.00 H new ATOM 123 N THR A 9 -1.909 7.894 -5.619 1.00 0.00 N ATOM 124 CA THR A 9 -0.690 8.678 -5.874 1.00 0.00 C ATOM 125 C THR A 9 0.426 7.809 -6.475 1.00 0.00 C ATOM 126 O THR A 9 1.239 8.290 -7.266 1.00 0.00 O ATOM 127 CB THR A 9 -0.219 9.357 -4.581 1.00 0.00 C ATOM 128 OG1 THR A 9 1.026 10.016 -4.763 1.00 0.00 O ATOM 129 CG2 THR A 9 -0.065 8.402 -3.424 1.00 0.00 C ATOM 0 H THR A 9 -1.832 7.238 -4.842 1.00 0.00 H new ATOM 0 HA THR A 9 -0.930 9.448 -6.607 1.00 0.00 H new ATOM 0 HB THR A 9 -1.005 10.073 -4.343 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.078 10.789 -4.163 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.270 8.949 -2.543 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.024 7.928 -3.214 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.670 7.638 -3.678 1.00 0.00 H new ATOM 137 N TYR A 10 0.444 6.521 -6.115 1.00 0.00 N ATOM 138 CA TYR A 10 1.439 5.573 -6.637 1.00 0.00 C ATOM 139 C TYR A 10 0.783 4.258 -7.036 1.00 0.00 C ATOM 140 O TYR A 10 0.279 3.527 -6.176 1.00 0.00 O ATOM 141 CB TYR A 10 2.505 5.268 -5.597 1.00 0.00 C ATOM 142 CG TYR A 10 3.412 4.128 -5.995 1.00 0.00 C ATOM 143 CD1 TYR A 10 4.227 4.246 -7.106 1.00 0.00 C ATOM 144 CD2 TYR A 10 3.456 2.938 -5.269 1.00 0.00 C ATOM 145 CE1 TYR A 10 5.067 3.224 -7.489 1.00 0.00 C ATOM 146 CE2 TYR A 10 4.296 1.907 -5.650 1.00 0.00 C ATOM 147 CZ TYR A 10 5.101 2.061 -6.758 1.00 0.00 C ATOM 148 OH TYR A 10 5.945 1.049 -7.139 1.00 0.00 O ATOM 0 H TYR A 10 -0.222 6.108 -5.462 1.00 0.00 H new ATOM 0 HA TYR A 10 1.895 6.043 -7.508 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.107 6.161 -5.429 1.00 0.00 H new ATOM 0 HB3 TYR A 10 2.022 5.027 -4.650 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.204 5.158 -7.685 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.827 2.820 -4.399 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.696 3.336 -8.360 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.321 0.988 -5.083 1.00 0.00 H new ATOM 0 HH TYR A 10 5.971 0.364 -6.439 1.00 0.00 H new ATOM 158 N ARG A 11 0.790 3.954 -8.331 1.00 0.00 N ATOM 159 CA ARG A 11 0.180 2.717 -8.813 1.00 0.00 C ATOM 160 C ARG A 11 0.876 2.175 -10.068 1.00 0.00 C ATOM 161 O ARG A 11 0.748 2.738 -11.157 1.00 0.00 O ATOM 162 CB ARG A 11 -1.304 2.963 -9.091 1.00 0.00 C ATOM 163 CG ARG A 11 -2.089 3.426 -7.866 1.00 0.00 C ATOM 164 CD ARG A 11 -3.526 3.777 -8.235 1.00 0.00 C ATOM 165 NE ARG A 11 -3.601 4.869 -9.219 1.00 0.00 N ATOM 166 CZ ARG A 11 -4.734 5.317 -9.759 1.00 0.00 C ATOM 167 NH1 ARG A 11 -5.888 4.768 -9.435 1.00 0.00 N ATOM 168 NH2 ARG A 11 -4.708 6.310 -10.628 1.00 0.00 N ATOM 0 H ARG A 11 1.205 4.538 -9.057 1.00 0.00 H new ATOM 0 HA ARG A 11 0.294 1.960 -8.037 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.398 3.713 -9.877 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.750 2.044 -9.472 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.086 2.641 -7.110 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.601 4.295 -7.425 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.021 2.894 -8.638 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.070 4.064 -7.335 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.728 5.312 -9.507 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.916 3.997 -8.768 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.752 5.115 -9.851 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.819 6.737 -10.888 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.577 6.650 -11.039 1.00 0.00 H new ATOM 182 N GLY A 12 1.604 1.067 -9.905 1.00 0.00 N ATOM 183 CA GLY A 12 2.300 0.451 -11.029 1.00 0.00 C ATOM 184 C GLY A 12 2.444 -1.056 -10.873 1.00 0.00 C ATOM 185 O GLY A 12 1.719 -1.678 -10.096 1.00 0.00 O ATOM 0 H GLY A 12 1.724 0.585 -9.014 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.758 0.667 -11.950 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.289 0.898 -11.129 1.00 0.00 H new ATOM 189 N VAL A 13 3.389 -1.647 -11.601 1.00 0.00 N ATOM 190 CA VAL A 13 3.624 -3.090 -11.519 1.00 0.00 C ATOM 191 C VAL A 13 4.492 -3.413 -10.305 1.00 0.00 C ATOM 192 O VAL A 13 5.642 -2.983 -10.232 1.00 0.00 O ATOM 193 CB VAL A 13 4.319 -3.634 -12.788 1.00 0.00 C ATOM 194 CG1 VAL A 13 4.497 -5.145 -12.699 1.00 0.00 C ATOM 195 CG2 VAL A 13 3.540 -3.258 -14.037 1.00 0.00 C ATOM 0 H VAL A 13 4.002 -1.154 -12.251 1.00 0.00 H new ATOM 0 HA VAL A 13 2.650 -3.569 -11.426 1.00 0.00 H new ATOM 0 HB VAL A 13 5.306 -3.176 -12.855 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.988 -5.507 -13.602 1.00 0.00 H new ATOM 0 HG12 VAL A 13 5.109 -5.389 -11.831 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.521 -5.621 -12.600 1.00 0.00 H new ATOM 0 HG21 VAL A 13 4.050 -3.652 -14.916 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.536 -3.679 -13.980 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.475 -2.173 -14.112 1.00 0.00 H new ATOM 205 N CYS A 14 3.948 -4.165 -9.348 1.00 0.00 N ATOM 206 CA CYS A 14 4.719 -4.516 -8.149 1.00 0.00 C ATOM 207 C CYS A 14 5.496 -5.819 -8.328 1.00 0.00 C ATOM 208 O CYS A 14 5.029 -6.751 -8.982 1.00 0.00 O ATOM 209 CB CYS A 14 3.830 -4.612 -6.908 1.00 0.00 C ATOM 210 SG CYS A 14 4.701 -5.302 -5.458 1.00 0.00 S ATOM 0 H CYS A 14 2.999 -4.537 -9.374 1.00 0.00 H new ATOM 0 HA CYS A 14 5.434 -3.707 -8.002 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.453 -3.620 -6.660 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.964 -5.234 -7.135 1.00 0.00 H new ATOM 215 N PHE A 15 6.686 -5.867 -7.729 1.00 0.00 N ATOM 216 CA PHE A 15 7.551 -7.045 -7.803 1.00 0.00 C ATOM 217 C PHE A 15 7.859 -7.595 -6.405 1.00 0.00 C ATOM 218 O PHE A 15 7.856 -8.809 -6.189 1.00 0.00 O ATOM 219 CB PHE A 15 8.861 -6.703 -8.527 1.00 0.00 C ATOM 220 CG PHE A 15 8.678 -6.216 -9.943 1.00 0.00 C ATOM 221 CD1 PHE A 15 8.029 -5.019 -10.208 1.00 0.00 C ATOM 222 CD2 PHE A 15 9.171 -6.952 -11.007 1.00 0.00 C ATOM 223 CE1 PHE A 15 7.872 -4.571 -11.506 1.00 0.00 C ATOM 224 CE2 PHE A 15 9.017 -6.509 -12.307 1.00 0.00 C ATOM 225 CZ PHE A 15 8.366 -5.317 -12.557 1.00 0.00 C ATOM 0 H PHE A 15 7.075 -5.098 -7.183 1.00 0.00 H new ATOM 0 HA PHE A 15 7.020 -7.813 -8.366 1.00 0.00 H new ATOM 0 HB2 PHE A 15 9.388 -5.938 -7.957 1.00 0.00 H new ATOM 0 HB3 PHE A 15 9.498 -7.588 -8.539 1.00 0.00 H new ATOM 0 HD1 PHE A 15 7.642 -4.430 -9.390 1.00 0.00 H new ATOM 0 HD2 PHE A 15 9.683 -7.884 -10.819 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.363 -3.638 -11.698 1.00 0.00 H new ATOM 0 HE2 PHE A 15 9.406 -7.095 -13.127 1.00 0.00 H new ATOM 0 HZ PHE A 15 8.244 -4.969 -13.572 1.00 0.00 H new ATOM 235 N THR A 16 8.134 -6.690 -5.463 1.00 0.00 N ATOM 236 CA THR A 16 8.454 -7.067 -4.085 1.00 0.00 C ATOM 237 C THR A 16 7.628 -6.247 -3.092 1.00 0.00 C ATOM 238 O THR A 16 7.314 -5.080 -3.346 1.00 0.00 O ATOM 239 CB THR A 16 9.948 -6.857 -3.813 1.00 0.00 C ATOM 240 OG1 THR A 16 10.304 -5.496 -3.995 1.00 0.00 O ATOM 241 CG2 THR A 16 10.844 -7.681 -4.710 1.00 0.00 C ATOM 0 H THR A 16 8.141 -5.684 -5.632 1.00 0.00 H new ATOM 0 HA THR A 16 8.209 -8.121 -3.955 1.00 0.00 H new ATOM 0 HB THR A 16 10.098 -7.175 -2.781 1.00 0.00 H new ATOM 0 HG1 THR A 16 11.261 -5.381 -3.815 1.00 0.00 H new ATOM 0 HG21 THR A 16 11.887 -7.483 -4.463 1.00 0.00 H new ATOM 0 HG22 THR A 16 10.631 -8.740 -4.564 1.00 0.00 H new ATOM 0 HG23 THR A 16 10.661 -7.415 -5.751 1.00 0.00 H new ATOM 249 N ASN A 17 7.287 -6.862 -1.959 1.00 0.00 N ATOM 250 CA ASN A 17 6.497 -6.208 -0.912 1.00 0.00 C ATOM 251 C ASN A 17 7.042 -4.811 -0.552 1.00 0.00 C ATOM 252 O ASN A 17 6.268 -3.896 -0.258 1.00 0.00 O ATOM 253 CB ASN A 17 6.467 -7.104 0.332 1.00 0.00 C ATOM 254 CG ASN A 17 5.862 -8.471 0.058 1.00 0.00 C ATOM 255 OD1 ASN A 17 6.346 -9.213 -0.793 1.00 0.00 O ATOM 256 ND2 ASN A 17 4.806 -8.816 0.783 1.00 0.00 N ATOM 0 H ASN A 17 7.549 -7.823 -1.741 1.00 0.00 H new ATOM 0 HA ASN A 17 5.487 -6.064 -1.294 1.00 0.00 H new ATOM 0 HB2 ASN A 17 7.482 -7.230 0.708 1.00 0.00 H new ATOM 0 HB3 ASN A 17 5.895 -6.609 1.117 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.367 -9.726 0.643 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.434 -8.171 1.480 1.00 0.00 H new ATOM 263 N ALA A 18 8.371 -4.656 -0.580 1.00 0.00 N ATOM 264 CA ALA A 18 9.023 -3.378 -0.258 1.00 0.00 C ATOM 265 C ALA A 18 8.540 -2.220 -1.150 1.00 0.00 C ATOM 266 O ALA A 18 8.682 -1.051 -0.783 1.00 0.00 O ATOM 267 CB ALA A 18 10.536 -3.529 -0.372 1.00 0.00 C ATOM 0 H ALA A 18 9.020 -5.404 -0.824 1.00 0.00 H new ATOM 0 HA ALA A 18 8.747 -3.125 0.766 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.015 -2.580 -0.133 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.879 -4.294 0.324 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.797 -3.821 -1.389 1.00 0.00 H new ATOM 273 N SER A 19 7.984 -2.545 -2.321 1.00 0.00 N ATOM 274 CA SER A 19 7.501 -1.528 -3.264 1.00 0.00 C ATOM 275 C SER A 19 6.367 -0.678 -2.675 1.00 0.00 C ATOM 276 O SER A 19 6.405 0.555 -2.749 1.00 0.00 O ATOM 277 CB SER A 19 7.051 -2.207 -4.563 1.00 0.00 C ATOM 278 OG SER A 19 6.491 -1.278 -5.477 1.00 0.00 O ATOM 0 H SER A 19 7.856 -3.505 -2.640 1.00 0.00 H new ATOM 0 HA SER A 19 8.326 -0.847 -3.473 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.903 -2.705 -5.027 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.317 -2.979 -4.334 1.00 0.00 H new ATOM 0 HG SER A 19 6.217 -1.746 -6.293 1.00 0.00 H new ATOM 284 N CYS A 20 5.361 -1.334 -2.093 1.00 0.00 N ATOM 285 CA CYS A 20 4.224 -0.627 -1.500 1.00 0.00 C ATOM 286 C CYS A 20 4.552 -0.118 -0.109 1.00 0.00 C ATOM 287 O CYS A 20 4.129 0.974 0.273 1.00 0.00 O ATOM 288 CB CYS A 20 3.016 -1.539 -1.426 1.00 0.00 C ATOM 289 SG CYS A 20 2.491 -2.193 -3.044 1.00 0.00 S ATOM 0 H CYS A 20 5.310 -2.350 -2.020 1.00 0.00 H new ATOM 0 HA CYS A 20 4.001 0.227 -2.139 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.242 -2.374 -0.763 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.186 -0.992 -0.978 1.00 0.00 H new ATOM 294 N ASP A 21 5.306 -0.912 0.643 1.00 0.00 N ATOM 295 CA ASP A 21 5.710 -0.526 1.994 1.00 0.00 C ATOM 296 C ASP A 21 6.264 0.897 1.950 1.00 0.00 C ATOM 297 O ASP A 21 5.740 1.809 2.601 1.00 0.00 O ATOM 298 CB ASP A 21 6.776 -1.490 2.529 1.00 0.00 C ATOM 299 CG ASP A 21 7.164 -1.213 3.975 1.00 0.00 C ATOM 300 OD1 ASP A 21 6.548 -0.324 4.610 1.00 0.00 O ATOM 301 OD2 ASP A 21 8.076 -1.896 4.481 1.00 0.00 O ATOM 0 H ASP A 21 5.650 -1.824 0.343 1.00 0.00 H new ATOM 0 HA ASP A 21 4.848 -0.569 2.660 1.00 0.00 H new ATOM 0 HB2 ASP A 21 6.406 -2.512 2.448 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.665 -1.423 1.902 1.00 0.00 H new ATOM 306 N ASP A 22 7.297 1.075 1.121 1.00 0.00 N ATOM 307 CA ASP A 22 7.914 2.383 0.911 1.00 0.00 C ATOM 308 C ASP A 22 6.821 3.393 0.560 1.00 0.00 C ATOM 309 O ASP A 22 6.695 4.447 1.188 1.00 0.00 O ATOM 310 CB ASP A 22 8.933 2.285 -0.230 1.00 0.00 C ATOM 311 CG ASP A 22 9.785 3.528 -0.375 1.00 0.00 C ATOM 312 OD1 ASP A 22 10.586 3.811 0.541 1.00 0.00 O ATOM 313 OD2 ASP A 22 9.635 4.229 -1.396 1.00 0.00 O ATOM 0 H ASP A 22 7.724 0.322 0.582 1.00 0.00 H new ATOM 0 HA ASP A 22 8.428 2.708 1.815 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.581 1.426 -0.057 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.405 2.103 -1.166 1.00 0.00 H new ATOM 318 N HIS A 23 6.007 3.024 -0.430 1.00 0.00 N ATOM 319 CA HIS A 23 4.878 3.837 -0.879 1.00 0.00 C ATOM 320 C HIS A 23 4.056 4.331 0.305 1.00 0.00 C ATOM 321 O HIS A 23 3.874 5.537 0.493 1.00 0.00 O ATOM 322 CB HIS A 23 4.007 2.993 -1.826 1.00 0.00 C ATOM 323 CG HIS A 23 2.683 3.603 -2.169 1.00 0.00 C ATOM 324 ND1 HIS A 23 2.550 4.889 -2.589 1.00 0.00 N ATOM 325 CD2 HIS A 23 1.433 3.088 -2.159 1.00 0.00 C ATOM 326 CE1 HIS A 23 1.271 5.153 -2.812 1.00 0.00 C ATOM 327 NE2 HIS A 23 0.572 4.071 -2.560 1.00 0.00 N ATOM 0 H HIS A 23 6.113 2.150 -0.944 1.00 0.00 H new ATOM 0 HA HIS A 23 5.253 4.714 -1.406 1.00 0.00 H new ATOM 0 HB2 HIS A 23 4.561 2.818 -2.748 1.00 0.00 H new ATOM 0 HB3 HIS A 23 3.835 2.019 -1.368 1.00 0.00 H new ATOM 0 HD1 HIS A 23 3.317 5.549 -2.713 1.00 0.00 H new ATOM 0 HD2 HIS A 23 1.163 2.079 -1.883 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.871 6.099 -3.145 1.00 0.00 H new ATOM 336 N CYS A 24 3.560 3.389 1.091 1.00 0.00 N ATOM 337 CA CYS A 24 2.747 3.708 2.260 1.00 0.00 C ATOM 338 C CYS A 24 3.466 4.622 3.251 1.00 0.00 C ATOM 339 O CYS A 24 2.838 5.483 3.856 1.00 0.00 O ATOM 340 CB CYS A 24 2.292 2.427 2.947 1.00 0.00 C ATOM 341 SG CYS A 24 1.054 1.513 1.983 1.00 0.00 S ATOM 0 H CYS A 24 3.706 2.391 0.942 1.00 0.00 H new ATOM 0 HA CYS A 24 1.877 4.259 1.904 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.157 1.786 3.120 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.876 2.672 3.924 1.00 0.00 H new ATOM 346 N LYS A 25 4.771 4.446 3.419 1.00 0.00 N ATOM 347 CA LYS A 25 5.528 5.282 4.352 1.00 0.00 C ATOM 348 C LYS A 25 5.844 6.667 3.777 1.00 0.00 C ATOM 349 O LYS A 25 5.897 7.651 4.518 1.00 0.00 O ATOM 350 CB LYS A 25 6.812 4.574 4.780 1.00 0.00 C ATOM 351 CG LYS A 25 6.562 3.397 5.707 1.00 0.00 C ATOM 352 CD LYS A 25 7.859 2.708 6.095 1.00 0.00 C ATOM 353 CE LYS A 25 7.651 1.716 7.229 1.00 0.00 C ATOM 354 NZ LYS A 25 6.634 0.674 6.901 1.00 0.00 N ATOM 0 H LYS A 25 5.324 3.742 2.930 1.00 0.00 H new ATOM 0 HA LYS A 25 4.896 5.438 5.226 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.340 4.225 3.893 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.466 5.290 5.279 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.050 3.742 6.605 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.901 2.681 5.218 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.269 2.189 5.228 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.593 3.456 6.396 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.599 1.232 7.462 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.339 2.254 8.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.893 -0.221 7.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.700 0.981 7.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.599 0.535 5.871 1.00 0.00 H new ATOM 368 N ASN A 26 6.069 6.740 2.467 1.00 0.00 N ATOM 369 CA ASN A 26 6.405 8.006 1.814 1.00 0.00 C ATOM 370 C ASN A 26 5.181 8.791 1.323 1.00 0.00 C ATOM 371 O ASN A 26 5.210 10.021 1.303 1.00 0.00 O ATOM 372 CB ASN A 26 7.365 7.739 0.658 1.00 0.00 C ATOM 373 CG ASN A 26 8.719 7.309 1.129 1.00 0.00 C ATOM 374 OD1 ASN A 26 9.168 6.206 0.607 1.00 0.00 O flip ATOM 375 ND2 ASN A 26 9.363 7.980 1.930 1.00 0.00 N flip ATOM 0 H ASN A 26 6.025 5.939 1.836 1.00 0.00 H new ATOM 0 HA ASN A 26 6.880 8.636 2.566 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.946 6.967 0.012 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.463 8.641 0.055 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.966 8.839 2.311 1.00 0.00 H new ATOM 0 HD22 ASN A 26 10.295 7.679 2.214 1.00 0.00 H new ATOM 382 N LYS A 27 4.120 8.100 0.909 1.00 0.00 N ATOM 383 CA LYS A 27 2.919 8.780 0.406 1.00 0.00 C ATOM 384 C LYS A 27 1.896 9.064 1.511 1.00 0.00 C ATOM 385 O LYS A 27 1.504 10.212 1.720 1.00 0.00 O ATOM 386 CB LYS A 27 2.250 7.946 -0.692 1.00 0.00 C ATOM 387 CG LYS A 27 3.101 7.727 -1.932 1.00 0.00 C ATOM 388 CD LYS A 27 3.336 9.014 -2.707 1.00 0.00 C ATOM 389 CE LYS A 27 4.090 8.751 -4.003 1.00 0.00 C ATOM 390 NZ LYS A 27 4.253 9.994 -4.811 1.00 0.00 N ATOM 0 H LYS A 27 4.063 7.082 0.910 1.00 0.00 H new ATOM 0 HA LYS A 27 3.252 9.736 0.002 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.980 6.975 -0.278 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.322 8.436 -0.987 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.061 7.301 -1.640 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.613 6.999 -2.580 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.379 9.486 -2.930 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.901 9.714 -2.091 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.071 8.335 -3.775 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.555 8.004 -4.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.771 9.774 -5.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.316 10.378 -5.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.785 10.698 -4.261 1.00 0.00 H new ATOM 404 N ALA A 28 1.451 8.012 2.198 1.00 0.00 N ATOM 405 CA ALA A 28 0.457 8.142 3.257 1.00 0.00 C ATOM 406 C ALA A 28 0.960 7.542 4.566 1.00 0.00 C ATOM 407 O ALA A 28 0.672 6.391 4.869 1.00 0.00 O ATOM 408 CB ALA A 28 -0.845 7.482 2.825 1.00 0.00 C ATOM 0 H ALA A 28 1.767 7.056 2.037 1.00 0.00 H new ATOM 0 HA ALA A 28 0.276 9.202 3.433 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.585 7.582 3.619 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.216 7.966 1.921 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -0.668 6.425 2.624 1.00 0.00 H new ATOM 414 N HIS A 29 1.729 8.353 5.295 1.00 0.00 N ATOM 415 CA HIS A 29 2.354 8.017 6.590 1.00 0.00 C ATOM 416 C HIS A 29 1.536 7.035 7.449 1.00 0.00 C ATOM 417 O HIS A 29 0.989 7.392 8.501 1.00 0.00 O ATOM 418 CB HIS A 29 2.612 9.324 7.361 1.00 0.00 C ATOM 419 CG HIS A 29 3.366 9.165 8.642 1.00 0.00 C ATOM 420 ND1 HIS A 29 2.942 8.367 9.680 1.00 0.00 N ATOM 421 CD2 HIS A 29 4.515 9.736 9.054 1.00 0.00 C ATOM 422 CE1 HIS A 29 3.801 8.454 10.681 1.00 0.00 C ATOM 423 NE2 HIS A 29 4.767 9.280 10.324 1.00 0.00 N ATOM 0 H HIS A 29 1.947 9.303 4.993 1.00 0.00 H new ATOM 0 HA HIS A 29 3.287 7.496 6.374 1.00 0.00 H new ATOM 0 HB2 HIS A 29 3.164 10.006 6.715 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.653 9.795 7.578 1.00 0.00 H new ATOM 0 HD1 HIS A 29 2.096 7.797 9.677 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.125 10.425 8.489 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.726 7.939 11.627 1.00 0.00 H new ATOM 432 N LEU A 30 1.487 5.794 7.001 1.00 0.00 N ATOM 433 CA LEU A 30 0.779 4.724 7.713 1.00 0.00 C ATOM 434 C LEU A 30 1.768 3.703 8.292 1.00 0.00 C ATOM 435 O LEU A 30 2.983 3.899 8.226 1.00 0.00 O ATOM 436 CB LEU A 30 -0.245 4.034 6.798 1.00 0.00 C ATOM 437 CG LEU A 30 -1.655 4.645 6.786 1.00 0.00 C ATOM 438 CD1 LEU A 30 -2.285 4.567 8.165 1.00 0.00 C ATOM 439 CD2 LEU A 30 -1.630 6.084 6.304 1.00 0.00 C ATOM 0 H LEU A 30 1.933 5.491 6.135 1.00 0.00 H new ATOM 0 HA LEU A 30 0.236 5.178 8.542 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.143 4.044 5.779 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.326 2.989 7.098 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.259 4.064 6.089 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.283 5.005 8.135 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.356 3.524 8.474 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.670 5.116 8.878 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.643 6.487 6.307 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.001 6.679 6.966 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.228 6.122 5.291 1.00 0.00 H new ATOM 451 N ILE A 31 1.243 2.626 8.882 1.00 0.00 N ATOM 452 CA ILE A 31 2.085 1.603 9.497 1.00 0.00 C ATOM 453 C ILE A 31 2.791 0.699 8.475 1.00 0.00 C ATOM 454 O ILE A 31 4.009 0.520 8.553 1.00 0.00 O ATOM 455 CB ILE A 31 1.293 0.752 10.514 1.00 0.00 C ATOM 456 CG1 ILE A 31 0.073 0.112 9.860 1.00 0.00 C ATOM 457 CG2 ILE A 31 0.877 1.601 11.708 1.00 0.00 C ATOM 458 CD1 ILE A 31 -0.729 -0.771 10.793 1.00 0.00 C ATOM 0 H ILE A 31 0.242 2.442 8.946 1.00 0.00 H new ATOM 0 HA ILE A 31 2.866 2.148 10.028 1.00 0.00 H new ATOM 0 HB ILE A 31 1.944 -0.048 10.866 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.575 0.899 9.473 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.400 -0.481 9.005 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.320 0.986 12.415 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.765 2.002 12.197 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.248 2.424 11.368 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.580 -1.190 10.256 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.098 -1.580 11.160 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.087 -0.179 11.635 1.00 0.00 H new ATOM 470 N SER A 32 2.052 0.128 7.522 1.00 0.00 N ATOM 471 CA SER A 32 2.668 -0.753 6.519 1.00 0.00 C ATOM 472 C SER A 32 1.891 -0.770 5.201 1.00 0.00 C ATOM 473 O SER A 32 0.741 -0.325 5.131 1.00 0.00 O ATOM 474 CB SER A 32 2.780 -2.179 7.065 1.00 0.00 C ATOM 475 OG SER A 32 1.498 -2.722 7.342 1.00 0.00 O ATOM 0 H SER A 32 1.045 0.254 7.421 1.00 0.00 H new ATOM 0 HA SER A 32 3.661 -0.354 6.313 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.297 -2.809 6.341 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.382 -2.178 7.974 1.00 0.00 H new ATOM 0 HG SER A 32 0.867 -1.995 7.526 1.00 0.00 H new ATOM 481 N GLY A 33 2.539 -1.296 4.154 1.00 0.00 N ATOM 482 CA GLY A 33 1.917 -1.378 2.838 1.00 0.00 C ATOM 483 C GLY A 33 2.307 -2.634 2.075 1.00 0.00 C ATOM 484 O GLY A 33 3.490 -2.932 1.927 1.00 0.00 O ATOM 0 H GLY A 33 3.488 -1.668 4.197 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.833 -1.350 2.952 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.199 -0.502 2.254 1.00 0.00 H new ATOM 488 N THR A 34 1.310 -3.365 1.581 1.00 0.00 N ATOM 489 CA THR A 34 1.558 -4.595 0.822 1.00 0.00 C ATOM 490 C THR A 34 1.019 -4.477 -0.612 1.00 0.00 C ATOM 491 O THR A 34 0.213 -3.594 -0.911 1.00 0.00 O ATOM 492 CB THR A 34 0.932 -5.795 1.549 1.00 0.00 C ATOM 493 OG1 THR A 34 1.530 -5.969 2.821 1.00 0.00 O ATOM 494 CG2 THR A 34 1.080 -7.108 0.814 1.00 0.00 C ATOM 0 H THR A 34 0.324 -3.130 1.691 1.00 0.00 H new ATOM 0 HA THR A 34 2.635 -4.751 0.755 1.00 0.00 H new ATOM 0 HB THR A 34 -0.129 -5.555 1.619 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.120 -6.736 3.273 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.612 -7.904 1.393 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.597 -7.036 -0.160 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.138 -7.332 0.679 1.00 0.00 H new ATOM 502 N CYS A 35 1.486 -5.358 -1.498 1.00 0.00 N ATOM 503 CA CYS A 35 1.067 -5.343 -2.907 1.00 0.00 C ATOM 504 C CYS A 35 -0.149 -6.230 -3.170 1.00 0.00 C ATOM 505 O CYS A 35 -0.133 -7.423 -2.871 1.00 0.00 O ATOM 506 CB CYS A 35 2.213 -5.803 -3.812 1.00 0.00 C ATOM 507 SG CYS A 35 3.634 -4.667 -3.855 1.00 0.00 S ATOM 0 H CYS A 35 2.155 -6.093 -1.268 1.00 0.00 H new ATOM 0 HA CYS A 35 0.792 -4.313 -3.133 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.555 -6.782 -3.476 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.832 -5.929 -4.826 1.00 0.00 H new ATOM 512 N HIS A 36 -1.178 -5.649 -3.782 1.00 0.00 N ATOM 513 CA HIS A 36 -2.385 -6.390 -4.144 1.00 0.00 C ATOM 514 C HIS A 36 -2.644 -6.243 -5.634 1.00 0.00 C ATOM 515 O HIS A 36 -2.682 -5.128 -6.143 1.00 0.00 O ATOM 516 CB HIS A 36 -3.601 -5.879 -3.376 1.00 0.00 C ATOM 517 CG HIS A 36 -3.531 -6.094 -1.902 1.00 0.00 C ATOM 518 ND1 HIS A 36 -3.569 -7.338 -1.325 1.00 0.00 N ATOM 519 CD2 HIS A 36 -3.453 -5.210 -0.887 1.00 0.00 C ATOM 520 CE1 HIS A 36 -3.528 -7.210 -0.013 1.00 0.00 C ATOM 521 NE2 HIS A 36 -3.455 -5.925 0.284 1.00 0.00 N ATOM 0 H HIS A 36 -1.200 -4.662 -4.039 1.00 0.00 H new ATOM 0 HA HIS A 36 -2.227 -7.438 -3.887 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.717 -4.813 -3.571 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -4.493 -6.373 -3.761 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -3.399 -4.135 -0.979 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -3.550 -8.021 0.700 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -3.408 -5.531 1.224 1.00 0.00 H new ATOM 530 N ASN A 37 -2.829 -7.363 -6.328 1.00 0.00 N ATOM 531 CA ASN A 37 -3.094 -7.372 -7.778 1.00 0.00 C ATOM 532 C ASN A 37 -2.543 -6.133 -8.518 1.00 0.00 C ATOM 533 O ASN A 37 -3.303 -5.322 -9.049 1.00 0.00 O ATOM 534 CB ASN A 37 -4.600 -7.567 -8.054 1.00 0.00 C ATOM 535 CG ASN A 37 -5.547 -6.523 -7.445 1.00 0.00 C ATOM 536 OD1 ASN A 37 -5.046 -5.378 -6.993 1.00 0.00 O flip ATOM 537 ND2 ASN A 37 -6.756 -6.732 -7.436 1.00 0.00 N flip ATOM 0 H ASN A 37 -2.801 -8.292 -5.909 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.546 -8.222 -8.184 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -4.751 -7.577 -9.133 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -4.891 -8.550 -7.683 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.123 -7.617 -7.787 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -7.394 -6.021 -7.078 1.00 0.00 H new ATOM 544 N TRP A 38 -1.213 -6.018 -8.559 1.00 0.00 N ATOM 545 CA TRP A 38 -0.531 -4.906 -9.244 1.00 0.00 C ATOM 546 C TRP A 38 -0.909 -3.524 -8.670 1.00 0.00 C ATOM 547 O TRP A 38 -0.818 -2.513 -9.367 1.00 0.00 O ATOM 548 CB TRP A 38 -0.831 -4.936 -10.748 1.00 0.00 C ATOM 549 CG TRP A 38 -0.498 -6.227 -11.414 1.00 0.00 C ATOM 550 CD1 TRP A 38 -0.948 -7.449 -11.058 1.00 0.00 C ATOM 551 CD2 TRP A 38 0.353 -6.419 -12.545 1.00 0.00 C ATOM 552 NE1 TRP A 38 -0.436 -8.410 -11.897 1.00 0.00 N ATOM 553 CE2 TRP A 38 0.372 -7.799 -12.819 1.00 0.00 C ATOM 554 CE3 TRP A 38 1.104 -5.560 -13.347 1.00 0.00 C ATOM 555 CZ2 TRP A 38 1.107 -8.337 -13.870 1.00 0.00 C ATOM 556 CZ3 TRP A 38 1.836 -6.095 -14.391 1.00 0.00 C ATOM 557 CH2 TRP A 38 1.834 -7.472 -14.643 1.00 0.00 C ATOM 0 H TRP A 38 -0.578 -6.686 -8.123 1.00 0.00 H new ATOM 0 HA TRP A 38 0.536 -5.049 -9.074 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -1.890 -4.725 -10.900 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.273 -4.135 -11.234 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -1.615 -7.644 -10.232 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -0.626 -9.411 -11.842 1.00 0.00 H new ATOM 0 HE3 TRP A 38 1.114 -4.497 -13.156 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 1.104 -9.398 -14.069 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 2.419 -5.440 -15.022 1.00 0.00 H new ATOM 0 HH2 TRP A 38 2.418 -7.860 -15.464 1.00 0.00 H new ATOM 568 N LYS A 39 -1.329 -3.478 -7.408 1.00 0.00 N ATOM 569 CA LYS A 39 -1.706 -2.214 -6.768 1.00 0.00 C ATOM 570 C LYS A 39 -1.140 -2.132 -5.344 1.00 0.00 C ATOM 571 O LYS A 39 -0.891 -3.160 -4.708 1.00 0.00 O ATOM 572 CB LYS A 39 -3.230 -2.077 -6.719 1.00 0.00 C ATOM 573 CG LYS A 39 -3.903 -2.087 -8.079 1.00 0.00 C ATOM 574 CD LYS A 39 -5.413 -1.980 -7.939 1.00 0.00 C ATOM 575 CE LYS A 39 -6.115 -2.059 -9.285 1.00 0.00 C ATOM 576 NZ LYS A 39 -7.596 -1.942 -9.138 1.00 0.00 N ATOM 0 H LYS A 39 -1.418 -4.297 -6.807 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.288 -1.400 -7.360 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.637 -2.891 -6.119 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -3.483 -1.148 -6.208 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.530 -1.257 -8.680 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.647 -3.005 -8.609 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.775 -2.780 -7.293 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.666 -1.038 -7.452 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -5.749 -1.264 -9.935 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.870 -3.004 -9.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -8.044 -2.000 -10.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -7.947 -2.715 -8.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -7.830 -1.029 -8.698 1.00 0.00 H new ATOM 590 N CYS A 40 -0.935 -0.910 -4.840 1.00 0.00 N ATOM 591 CA CYS A 40 -0.398 -0.722 -3.496 1.00 0.00 C ATOM 592 C CYS A 40 -1.443 -0.206 -2.512 1.00 0.00 C ATOM 593 O CYS A 40 -1.893 0.938 -2.604 1.00 0.00 O ATOM 594 CB CYS A 40 0.795 0.225 -3.526 1.00 0.00 C ATOM 595 SG CYS A 40 2.289 -0.540 -4.206 1.00 0.00 S ATOM 0 H CYS A 40 -1.133 -0.044 -5.342 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.079 -1.704 -3.147 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.540 1.103 -4.120 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.000 0.574 -2.514 1.00 0.00 H new ATOM 600 N PHE A 41 -1.786 -1.058 -1.542 1.00 0.00 N ATOM 601 CA PHE A 41 -2.744 -0.705 -0.498 1.00 0.00 C ATOM 602 C PHE A 41 -2.008 -0.524 0.820 1.00 0.00 C ATOM 603 O PHE A 41 -0.994 -1.182 1.064 1.00 0.00 O ATOM 604 CB PHE A 41 -3.811 -1.792 -0.304 1.00 0.00 C ATOM 605 CG PHE A 41 -4.633 -2.121 -1.516 1.00 0.00 C ATOM 606 CD1 PHE A 41 -4.037 -2.456 -2.718 1.00 0.00 C ATOM 607 CD2 PHE A 41 -6.014 -2.121 -1.437 1.00 0.00 C ATOM 608 CE1 PHE A 41 -4.801 -2.780 -3.817 1.00 0.00 C ATOM 609 CE2 PHE A 41 -6.784 -2.443 -2.535 1.00 0.00 C ATOM 610 CZ PHE A 41 -6.177 -2.774 -3.728 1.00 0.00 C ATOM 0 H PHE A 41 -1.410 -2.003 -1.461 1.00 0.00 H new ATOM 0 HA PHE A 41 -3.238 0.216 -0.807 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -3.318 -2.703 0.036 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -4.484 -1.477 0.494 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -2.960 -2.464 -2.796 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -6.495 -1.866 -0.504 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.322 -3.039 -4.750 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -7.861 -2.436 -2.460 1.00 0.00 H new ATOM 0 HZ PHE A 41 -6.777 -3.028 -4.589 1.00 0.00 H new ATOM 620 N CYS A 42 -2.514 0.360 1.666 1.00 0.00 N ATOM 621 CA CYS A 42 -1.897 0.615 2.954 1.00 0.00 C ATOM 622 C CYS A 42 -2.758 0.068 4.091 1.00 0.00 C ATOM 623 O CYS A 42 -3.945 -0.208 3.903 1.00 0.00 O ATOM 624 CB CYS A 42 -1.676 2.113 3.122 1.00 0.00 C ATOM 625 SG CYS A 42 -0.508 2.807 1.913 1.00 0.00 S ATOM 0 H CYS A 42 -3.351 0.912 1.481 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.935 0.103 2.992 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.633 2.627 3.029 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.305 2.308 4.128 1.00 0.00 H new ATOM 630 N THR A 43 -2.156 -0.089 5.267 1.00 0.00 N ATOM 631 CA THR A 43 -2.861 -0.609 6.429 1.00 0.00 C ATOM 632 C THR A 43 -3.112 0.491 7.459 1.00 0.00 C ATOM 633 O THR A 43 -2.193 1.213 7.853 1.00 0.00 O ATOM 634 CB THR A 43 -2.050 -1.742 7.063 1.00 0.00 C ATOM 635 OG1 THR A 43 -0.711 -1.328 7.313 1.00 0.00 O ATOM 636 CG2 THR A 43 -2.010 -3.000 6.220 1.00 0.00 C ATOM 0 H THR A 43 -1.177 0.139 5.438 1.00 0.00 H new ATOM 0 HA THR A 43 -3.827 -0.992 6.100 1.00 0.00 H new ATOM 0 HB THR A 43 -2.563 -1.977 7.996 1.00 0.00 H new ATOM 0 HG1 THR A 43 -0.274 -1.106 6.465 1.00 0.00 H new ATOM 0 HG21 THR A 43 -1.419 -3.761 6.730 1.00 0.00 H new ATOM 0 HG22 THR A 43 -3.024 -3.369 6.069 1.00 0.00 H new ATOM 0 HG23 THR A 43 -1.558 -2.776 5.254 1.00 0.00 H new ATOM 644 N GLN A 44 -4.370 0.616 7.884 1.00 0.00 N ATOM 645 CA GLN A 44 -4.753 1.628 8.863 1.00 0.00 C ATOM 646 C GLN A 44 -5.680 1.037 9.930 1.00 0.00 C ATOM 647 O GLN A 44 -6.428 0.087 9.667 1.00 0.00 O ATOM 648 CB GLN A 44 -5.431 2.811 8.161 1.00 0.00 C ATOM 649 CG GLN A 44 -5.756 3.978 9.087 1.00 0.00 C ATOM 650 CD GLN A 44 -6.352 5.164 8.353 1.00 0.00 C ATOM 651 OE1 GLN A 44 -5.739 5.709 7.435 1.00 0.00 O ATOM 652 NE2 GLN A 44 -7.545 5.579 8.757 1.00 0.00 N ATOM 0 H GLN A 44 -5.139 0.028 7.564 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.850 1.982 9.360 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -4.782 3.166 7.360 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.353 2.464 7.694 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -6.454 3.643 9.854 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -4.847 4.293 9.599 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -8.020 5.099 9.522 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -7.988 6.378 8.303 1.00 0.00 H new ATOM 661 N ASN A 45 -5.619 1.607 11.131 1.00 0.00 N ATOM 662 CA ASN A 45 -6.436 1.157 12.251 1.00 0.00 C ATOM 663 C ASN A 45 -7.889 1.617 12.094 1.00 0.00 C ATOM 664 O ASN A 45 -8.153 2.787 11.811 1.00 0.00 O ATOM 665 CB ASN A 45 -5.845 1.690 13.560 1.00 0.00 C ATOM 666 CG ASN A 45 -4.430 1.198 13.802 1.00 0.00 C ATOM 667 OD1 ASN A 45 -3.540 1.403 12.980 1.00 0.00 O ATOM 668 ND2 ASN A 45 -4.209 0.554 14.939 1.00 0.00 N ATOM 0 H ASN A 45 -5.004 2.390 11.353 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.434 0.067 12.270 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -5.849 2.780 13.539 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.480 1.385 14.392 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -3.274 0.209 15.156 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -4.974 0.403 15.597 1.00 0.00 H new ATOM 675 N CYS A 46 -8.825 0.685 12.274 1.00 0.00 N ATOM 676 CA CYS A 46 -10.253 0.983 12.153 1.00 0.00 C ATOM 677 C CYS A 46 -11.091 0.018 12.992 1.00 0.00 C ATOM 678 O CYS A 46 -10.706 -1.169 13.099 1.00 0.00 O ATOM 679 CB CYS A 46 -10.687 0.915 10.686 1.00 0.00 C ATOM 680 SG CYS A 46 -10.395 -0.700 9.896 1.00 0.00 S ATOM 681 OXT CYS A 46 -12.124 0.457 13.535 1.00 0.00 O ATOM 0 H CYS A 46 -8.619 -0.287 12.505 1.00 0.00 H new ATOM 0 HA CYS A 46 -10.418 1.993 12.528 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -11.749 1.152 10.621 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -10.154 1.683 10.125 1.00 0.00 H new TER 686 CYS A 46