USER MOD reduce.3.24.130724 H: found=0, std=0, add=555, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 555 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 68 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 73 THR OG1 : rot 180:sc= -0.139 USER MOD Set 2.1: A 0 SER OG : rot 71:sc= 1.15 USER MOD Set 2.2: A -1 GLN N :NH3+ -152:sc= 1.17 (180deg=0.666) USER MOD Single : A 1 MET CE :methyl 159:sc= -0.144 (180deg=-0.681) USER MOD Single : A 4 HIS : no HE2:sc= 0.62 K(o=0.62,f=-3.5!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.02 X(o=-0.02,f=0) USER MOD Single : A -1 GLN :FLIP amide:sc= -0.0446 F(o=-1.3!,f=-0.045) USER MOD Single : A 13 LYS NZ :NH3+ -161:sc= -0.0765 (180deg=-0.421) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 162:sc= -0.0824 (180deg=-0.494) USER MOD Single : A 23 SER OG : rot -46:sc= 0.147 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= 0 F(o=-0.58,f=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.145 X(o=-0.15,f=-0.077) USER MOD Single : A 38 ASN : amide:sc=-0.000232 X(o=-0.00023,f=0) USER MOD Single : A 40 MET CE :methyl 175:sc= -0.515 (180deg=-0.582) USER MOD Single : A 42 SER OG : rot 180:sc= -0.154 USER MOD Single : A 43 TYR OH : rot -170:sc= 1.17 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 50 HIS : no HD1:sc= -0.397 X(o=-0.4,f=-0.0048) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.132 USER MOD Single : A 59 GLN : amide:sc= -0.109 X(o=-0.11,f=-0.022) USER MOD Single : A 65 ASN : amide:sc= -0.216 K(o=-0.22,f=-1.6) USER MOD Single : A 67 HIS : no HD1:sc= 0 X(o=0,f=-0.00038) USER MOD Single : A 69 HIS : no HD1:sc= -0.0199 X(o=-0.02,f=0) USER MOD Single : A 71 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A -1 -6.996 14.035 -2.875 1.00 0.00 N ATOM 2 CA GLN A -1 -7.284 13.059 -3.950 1.00 0.00 C ATOM 3 C GLN A -1 -6.036 12.832 -4.796 1.00 0.00 C ATOM 4 O GLN A -1 -6.034 13.093 -6.001 1.00 0.00 O ATOM 5 CB GLN A -1 -8.413 13.577 -4.845 1.00 0.00 C ATOM 6 CG GLN A -1 -9.689 13.935 -4.098 1.00 0.00 C ATOM 7 CD GLN A -1 -10.735 14.568 -5.000 1.00 0.00 C ATOM 8 OE1 GLN A -1 -10.289 15.280 -6.026 1.00 0.00 O flip ATOM 9 NE2 GLN A -1 -11.936 14.425 -4.775 1.00 0.00 N flip ATOM 0 H1 GLN A -1 -7.617 13.849 -2.062 1.00 0.00 H new ATOM 0 H2 GLN A -1 -6.003 13.943 -2.580 1.00 0.00 H new ATOM 0 H3 GLN A -1 -7.165 14.999 -3.227 1.00 0.00 H new ATOM 0 HA GLN A -1 -7.590 12.118 -3.492 1.00 0.00 H new ATOM 0 HB2 GLN A -1 -8.061 14.458 -5.382 1.00 0.00 H new ATOM 0 HB3 GLN A -1 -8.644 12.819 -5.594 1.00 0.00 H new ATOM 0 HG2 GLN A -1 -10.104 13.036 -3.642 1.00 0.00 H new ATOM 0 HG3 GLN A -1 -9.450 14.622 -3.287 1.00 0.00 H new ATOM 0 HE21 GLN A -1 -12.243 13.870 -3.976 1.00 0.00 H new ATOM 0 HE22 GLN A -1 -12.625 14.861 -5.387 1.00 0.00 H new ATOM 20 N SER A 0 -4.970 12.358 -4.172 1.00 0.00 N ATOM 21 CA SER A 0 -3.706 12.190 -4.868 1.00 0.00 C ATOM 22 C SER A 0 -3.240 10.740 -4.798 1.00 0.00 C ATOM 23 O SER A 0 -2.061 10.465 -4.578 1.00 0.00 O ATOM 24 CB SER A 0 -2.658 13.113 -4.246 1.00 0.00 C ATOM 25 OG SER A 0 -3.242 14.349 -3.858 1.00 0.00 O ATOM 0 H SER A 0 -4.955 12.084 -3.190 1.00 0.00 H new ATOM 0 HA SER A 0 -3.842 12.451 -5.918 1.00 0.00 H new ATOM 0 HB2 SER A 0 -2.210 12.629 -3.378 1.00 0.00 H new ATOM 0 HB3 SER A 0 -1.855 13.293 -4.961 1.00 0.00 H new ATOM 0 HG SER A 0 -3.823 14.207 -3.082 1.00 0.00 H new ATOM 31 N MET A 1 -4.171 9.812 -4.980 1.00 0.00 N ATOM 32 CA MET A 1 -3.851 8.395 -4.899 1.00 0.00 C ATOM 33 C MET A 1 -4.764 7.571 -5.798 1.00 0.00 C ATOM 34 O MET A 1 -5.839 8.026 -6.201 1.00 0.00 O ATOM 35 CB MET A 1 -3.941 7.906 -3.442 1.00 0.00 C ATOM 36 CG MET A 1 -5.275 8.185 -2.754 1.00 0.00 C ATOM 37 SD MET A 1 -6.615 7.101 -3.295 1.00 0.00 S ATOM 38 CE MET A 1 -6.032 5.508 -2.715 1.00 0.00 C ATOM 0 H MET A 1 -5.150 10.015 -5.184 1.00 0.00 H new ATOM 0 HA MET A 1 -2.828 8.260 -5.249 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.756 6.832 -3.422 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.145 8.378 -2.865 1.00 0.00 H new ATOM 0 HG2 MET A 1 -5.147 8.079 -1.677 1.00 0.00 H new ATOM 0 HG3 MET A 1 -5.560 9.220 -2.941 1.00 0.00 H new ATOM 0 HE1 MET A 1 -6.874 4.821 -2.631 1.00 0.00 H new ATOM 0 HE2 MET A 1 -5.305 5.107 -3.422 1.00 0.00 H new ATOM 0 HE3 MET A 1 -5.562 5.626 -1.739 1.00 0.00 H new ATOM 48 N ALA A 2 -4.314 6.368 -6.122 1.00 0.00 N ATOM 49 CA ALA A 2 -5.102 5.426 -6.903 1.00 0.00 C ATOM 50 C ALA A 2 -4.914 4.024 -6.352 1.00 0.00 C ATOM 51 O ALA A 2 -5.875 3.319 -6.053 1.00 0.00 O ATOM 52 CB ALA A 2 -4.708 5.488 -8.371 1.00 0.00 C ATOM 0 H ALA A 2 -3.395 6.018 -5.852 1.00 0.00 H new ATOM 0 HA ALA A 2 -6.156 5.695 -6.828 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -5.308 4.777 -8.939 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -4.881 6.494 -8.752 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -3.652 5.237 -8.475 1.00 0.00 H new ATOM 58 N LEU A 3 -3.659 3.645 -6.220 1.00 0.00 N ATOM 59 CA LEU A 3 -3.273 2.382 -5.608 1.00 0.00 C ATOM 60 C LEU A 3 -2.590 2.670 -4.291 1.00 0.00 C ATOM 61 O LEU A 3 -2.062 3.762 -4.085 1.00 0.00 O ATOM 62 CB LEU A 3 -2.320 1.586 -6.506 1.00 0.00 C ATOM 63 CG LEU A 3 -2.922 1.036 -7.791 1.00 0.00 C ATOM 64 CD1 LEU A 3 -3.054 2.140 -8.800 1.00 0.00 C ATOM 65 CD2 LEU A 3 -2.075 -0.100 -8.339 1.00 0.00 C ATOM 0 H LEU A 3 -2.869 4.207 -6.536 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.171 1.783 -5.458 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.478 2.227 -6.767 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.919 0.752 -5.929 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.913 0.636 -7.575 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.485 1.743 -9.719 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.702 2.921 -8.402 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.070 2.559 -9.012 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.524 -0.478 -9.258 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.070 0.265 -8.550 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.023 -0.903 -7.603 1.00 0.00 H new ATOM 77 N HIS A 4 -2.613 1.711 -3.393 1.00 0.00 N ATOM 78 CA HIS A 4 -1.956 1.892 -2.117 1.00 0.00 C ATOM 79 C HIS A 4 -0.516 1.457 -2.228 1.00 0.00 C ATOM 80 O HIS A 4 -0.217 0.303 -2.539 1.00 0.00 O ATOM 81 CB HIS A 4 -2.644 1.108 -1.005 1.00 0.00 C ATOM 82 CG HIS A 4 -4.029 1.575 -0.697 1.00 0.00 C ATOM 83 ND1 HIS A 4 -5.154 0.841 -0.996 1.00 0.00 N ATOM 84 CD2 HIS A 4 -4.469 2.711 -0.111 1.00 0.00 C ATOM 85 CE1 HIS A 4 -6.227 1.505 -0.610 1.00 0.00 C ATOM 86 NE2 HIS A 4 -5.838 2.640 -0.069 1.00 0.00 N ATOM 0 H HIS A 4 -3.073 0.809 -3.519 1.00 0.00 H new ATOM 0 HA HIS A 4 -2.012 2.950 -1.859 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.681 0.056 -1.286 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.040 1.175 -0.100 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -5.158 -0.074 -1.446 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.857 3.522 0.255 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.249 1.174 -0.719 1.00 0.00 H new ATOM 95 N TYR A 5 0.363 2.383 -1.943 1.00 0.00 N ATOM 96 CA TYR A 5 1.787 2.146 -2.025 1.00 0.00 C ATOM 97 C TYR A 5 2.318 1.717 -0.675 1.00 0.00 C ATOM 98 O TYR A 5 2.236 2.462 0.303 1.00 0.00 O ATOM 99 CB TYR A 5 2.516 3.412 -2.481 1.00 0.00 C ATOM 100 CG TYR A 5 2.727 3.535 -3.972 1.00 0.00 C ATOM 101 CD1 TYR A 5 3.749 4.333 -4.461 1.00 0.00 C ATOM 102 CD2 TYR A 5 1.931 2.858 -4.887 1.00 0.00 C ATOM 103 CE1 TYR A 5 3.973 4.458 -5.814 1.00 0.00 C ATOM 104 CE2 TYR A 5 2.146 2.978 -6.246 1.00 0.00 C ATOM 105 CZ TYR A 5 3.169 3.780 -6.706 1.00 0.00 C ATOM 106 OH TYR A 5 3.389 3.901 -8.058 1.00 0.00 O ATOM 0 H TYR A 5 0.114 3.327 -1.646 1.00 0.00 H new ATOM 0 HA TYR A 5 1.963 1.354 -2.753 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.952 4.279 -2.138 1.00 0.00 H new ATOM 0 HB3 TYR A 5 3.488 3.449 -1.989 1.00 0.00 H new ATOM 0 HD1 TYR A 5 4.382 4.867 -3.768 1.00 0.00 H new ATOM 0 HD2 TYR A 5 1.130 2.227 -4.530 1.00 0.00 H new ATOM 0 HE1 TYR A 5 4.775 5.085 -6.175 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.516 2.447 -6.944 1.00 0.00 H new ATOM 0 HH TYR A 5 2.735 3.358 -8.546 1.00 0.00 H new ATOM 116 N TYR A 6 2.844 0.516 -0.612 1.00 0.00 N ATOM 117 CA TYR A 6 3.489 0.054 0.593 1.00 0.00 C ATOM 118 C TYR A 6 4.924 -0.317 0.300 1.00 0.00 C ATOM 119 O TYR A 6 5.252 -0.815 -0.779 1.00 0.00 O ATOM 120 CB TYR A 6 2.727 -1.108 1.221 1.00 0.00 C ATOM 121 CG TYR A 6 1.409 -0.675 1.816 1.00 0.00 C ATOM 122 CD1 TYR A 6 0.213 -0.954 1.173 1.00 0.00 C ATOM 123 CD2 TYR A 6 1.364 0.030 3.015 1.00 0.00 C ATOM 124 CE1 TYR A 6 -0.993 -0.549 1.706 1.00 0.00 C ATOM 125 CE2 TYR A 6 0.157 0.436 3.555 1.00 0.00 C ATOM 126 CZ TYR A 6 -1.017 0.144 2.895 1.00 0.00 C ATOM 127 OH TYR A 6 -2.223 0.548 3.427 1.00 0.00 O ATOM 0 H TYR A 6 2.838 -0.156 -1.379 1.00 0.00 H new ATOM 0 HA TYR A 6 3.485 0.865 1.321 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.548 -1.873 0.465 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.341 -1.565 1.997 1.00 0.00 H new ATOM 0 HD1 TYR A 6 0.226 -1.497 0.240 1.00 0.00 H new ATOM 0 HD2 TYR A 6 2.284 0.263 3.531 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -1.916 -0.775 1.192 1.00 0.00 H new ATOM 0 HE2 TYR A 6 0.135 0.979 4.488 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.066 1.024 4.269 1.00 0.00 H new ATOM 137 N CYS A 7 5.774 -0.040 1.258 1.00 0.00 N ATOM 138 CA CYS A 7 7.192 -0.179 1.092 1.00 0.00 C ATOM 139 C CYS A 7 7.646 -1.607 1.280 1.00 0.00 C ATOM 140 O CYS A 7 7.427 -2.223 2.327 1.00 0.00 O ATOM 141 CB CYS A 7 7.884 0.720 2.095 1.00 0.00 C ATOM 142 SG CYS A 7 9.384 0.020 2.767 1.00 0.00 S ATOM 0 H CYS A 7 5.494 0.291 2.181 1.00 0.00 H new ATOM 0 HA CYS A 7 7.453 0.109 0.073 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.119 1.671 1.617 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.196 0.936 2.912 1.00 0.00 H new ATOM 147 N ARG A 8 8.266 -2.118 0.243 1.00 0.00 N ATOM 148 CA ARG A 8 9.009 -3.353 0.332 1.00 0.00 C ATOM 149 C ARG A 8 10.154 -3.203 1.336 1.00 0.00 C ATOM 150 O ARG A 8 10.922 -2.246 1.287 1.00 0.00 O ATOM 151 CB ARG A 8 9.540 -3.770 -1.050 1.00 0.00 C ATOM 152 CG ARG A 8 10.232 -2.652 -1.828 1.00 0.00 C ATOM 153 CD ARG A 8 10.659 -3.111 -3.210 1.00 0.00 C ATOM 154 NE ARG A 8 11.997 -3.686 -3.205 1.00 0.00 N ATOM 155 CZ ARG A 8 12.278 -4.923 -3.619 1.00 0.00 C ATOM 156 NH1 ARG A 8 11.313 -5.703 -4.097 1.00 0.00 N ATOM 157 NH2 ARG A 8 13.523 -5.375 -3.558 1.00 0.00 N ATOM 0 H ARG A 8 8.270 -1.691 -0.683 1.00 0.00 H new ATOM 0 HA ARG A 8 8.341 -4.140 0.683 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.242 -4.594 -0.922 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.709 -4.149 -1.645 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.557 -1.801 -1.920 1.00 0.00 H new ATOM 0 HG3 ARG A 8 11.105 -2.309 -1.273 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.949 -3.849 -3.582 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.630 -2.266 -3.898 1.00 0.00 H new ATOM 0 HE ARG A 8 12.766 -3.108 -2.865 1.00 0.00 H new ATOM 0 HH11 ARG A 8 10.355 -5.356 -4.148 1.00 0.00 H new ATOM 0 HH12 ARG A 8 11.531 -6.648 -4.413 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.265 -4.777 -3.195 1.00 0.00 H new ATOM 0 HH22 ARG A 8 13.738 -6.320 -3.874 1.00 0.00 H new ATOM 171 N HIS A 9 10.173 -4.101 2.302 1.00 0.00 N ATOM 172 CA HIS A 9 11.303 -4.285 3.225 1.00 0.00 C ATOM 173 C HIS A 9 11.239 -3.359 4.449 1.00 0.00 C ATOM 174 O HIS A 9 11.192 -3.845 5.578 1.00 0.00 O ATOM 175 CB HIS A 9 12.651 -4.131 2.497 1.00 0.00 C ATOM 176 CG HIS A 9 13.846 -4.508 3.324 1.00 0.00 C ATOM 177 ND1 HIS A 9 14.473 -5.731 3.223 1.00 0.00 N ATOM 178 CD2 HIS A 9 14.538 -3.811 4.257 1.00 0.00 C ATOM 179 CE1 HIS A 9 15.496 -5.769 4.058 1.00 0.00 C ATOM 180 NE2 HIS A 9 15.558 -4.616 4.696 1.00 0.00 N ATOM 0 H HIS A 9 9.397 -4.739 2.480 1.00 0.00 H new ATOM 0 HA HIS A 9 11.222 -5.306 3.599 1.00 0.00 H new ATOM 0 HB2 HIS A 9 12.637 -4.747 1.598 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.760 -3.096 2.173 1.00 0.00 H new ATOM 0 HD2 HIS A 9 14.326 -2.807 4.593 1.00 0.00 H new ATOM 0 HE1 HIS A 9 16.168 -6.603 4.195 1.00 0.00 H new ATOM 0 HE2 HIS A 9 16.251 -4.364 5.401 1.00 0.00 H new ATOM 189 N CYS A 10 11.232 -2.038 4.254 1.00 0.00 N ATOM 190 CA CYS A 10 11.344 -1.133 5.405 1.00 0.00 C ATOM 191 C CYS A 10 9.979 -0.957 6.094 1.00 0.00 C ATOM 192 O CYS A 10 9.908 -0.590 7.265 1.00 0.00 O ATOM 193 CB CYS A 10 11.940 0.241 5.031 1.00 0.00 C ATOM 194 SG CYS A 10 12.853 0.313 3.462 1.00 0.00 S ATOM 0 H CYS A 10 11.153 -1.581 3.345 1.00 0.00 H new ATOM 0 HA CYS A 10 12.039 -1.601 6.102 1.00 0.00 H new ATOM 0 HB2 CYS A 10 11.129 0.968 4.990 1.00 0.00 H new ATOM 0 HB3 CYS A 10 12.609 0.555 5.832 1.00 0.00 H new ATOM 199 N GLY A 11 8.902 -1.218 5.355 1.00 0.00 N ATOM 200 CA GLY A 11 7.572 -1.247 5.944 1.00 0.00 C ATOM 201 C GLY A 11 6.910 0.115 6.061 1.00 0.00 C ATOM 202 O GLY A 11 6.006 0.290 6.876 1.00 0.00 O ATOM 0 H GLY A 11 8.927 -1.411 4.354 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.936 -1.897 5.343 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.637 -1.693 6.936 1.00 0.00 H new ATOM 206 N VAL A 12 7.336 1.082 5.258 1.00 0.00 N ATOM 207 CA VAL A 12 6.743 2.408 5.304 1.00 0.00 C ATOM 208 C VAL A 12 5.629 2.577 4.278 1.00 0.00 C ATOM 209 O VAL A 12 5.731 2.140 3.137 1.00 0.00 O ATOM 210 CB VAL A 12 7.802 3.523 5.160 1.00 0.00 C ATOM 211 CG1 VAL A 12 8.772 3.224 4.035 1.00 0.00 C ATOM 212 CG2 VAL A 12 7.151 4.875 4.941 1.00 0.00 C ATOM 0 H VAL A 12 8.084 0.973 4.573 1.00 0.00 H new ATOM 0 HA VAL A 12 6.294 2.507 6.292 1.00 0.00 H new ATOM 0 HB VAL A 12 8.361 3.556 6.095 1.00 0.00 H new ATOM 0 HG11 VAL A 12 9.503 4.029 3.962 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.286 2.284 4.238 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.226 3.144 3.095 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.923 5.639 4.843 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.551 4.847 4.031 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.511 5.112 5.791 1.00 0.00 H new ATOM 222 N LYS A 13 4.552 3.202 4.704 1.00 0.00 N ATOM 223 CA LYS A 13 3.403 3.412 3.844 1.00 0.00 C ATOM 224 C LYS A 13 3.664 4.600 2.920 1.00 0.00 C ATOM 225 O LYS A 13 3.652 5.748 3.358 1.00 0.00 O ATOM 226 CB LYS A 13 2.136 3.664 4.669 1.00 0.00 C ATOM 227 CG LYS A 13 1.863 2.652 5.778 1.00 0.00 C ATOM 228 CD LYS A 13 2.737 2.886 7.002 1.00 0.00 C ATOM 229 CE LYS A 13 2.258 2.085 8.203 1.00 0.00 C ATOM 230 NZ LYS A 13 0.911 2.520 8.657 1.00 0.00 N ATOM 0 H LYS A 13 4.446 3.576 5.647 1.00 0.00 H new ATOM 0 HA LYS A 13 3.249 2.511 3.250 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.205 4.656 5.115 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.280 3.677 3.994 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.814 2.708 6.068 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.036 1.645 5.398 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.766 2.613 6.771 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.737 3.947 7.250 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.230 1.026 7.946 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.970 2.196 9.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.754 2.200 9.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.850 3.557 8.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.186 2.107 8.036 1.00 0.00 H new ATOM 244 N VAL A 14 3.896 4.318 1.644 1.00 0.00 N ATOM 245 CA VAL A 14 4.252 5.358 0.679 1.00 0.00 C ATOM 246 C VAL A 14 3.024 5.894 -0.049 1.00 0.00 C ATOM 247 O VAL A 14 3.120 6.837 -0.831 1.00 0.00 O ATOM 248 CB VAL A 14 5.274 4.862 -0.378 1.00 0.00 C ATOM 249 CG1 VAL A 14 6.600 5.582 -0.220 1.00 0.00 C ATOM 250 CG2 VAL A 14 5.488 3.357 -0.303 1.00 0.00 C ATOM 0 H VAL A 14 3.845 3.378 1.250 1.00 0.00 H new ATOM 0 HA VAL A 14 4.710 6.155 1.265 1.00 0.00 H new ATOM 0 HB VAL A 14 4.856 5.091 -1.358 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.302 5.220 -0.971 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.450 6.654 -0.351 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.002 5.391 0.775 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.211 3.054 -1.061 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.865 3.092 0.685 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.542 2.846 -0.479 1.00 0.00 H new ATOM 260 N GLY A 15 1.869 5.293 0.205 1.00 0.00 N ATOM 261 CA GLY A 15 0.661 5.698 -0.489 1.00 0.00 C ATOM 262 C GLY A 15 -0.219 6.599 0.349 1.00 0.00 C ATOM 263 O GLY A 15 -1.319 6.965 -0.064 1.00 0.00 O ATOM 0 H GLY A 15 1.746 4.535 0.876 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.932 6.215 -1.409 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.097 4.811 -0.776 1.00 0.00 H new ATOM 267 N SER A 16 0.267 6.966 1.520 1.00 0.00 N ATOM 268 CA SER A 16 -0.507 7.776 2.437 1.00 0.00 C ATOM 269 C SER A 16 0.285 8.993 2.894 1.00 0.00 C ATOM 270 O SER A 16 0.957 8.962 3.924 1.00 0.00 O ATOM 271 CB SER A 16 -0.939 6.929 3.631 1.00 0.00 C ATOM 272 OG SER A 16 0.107 6.062 4.042 1.00 0.00 O ATOM 0 H SER A 16 1.196 6.715 1.858 1.00 0.00 H new ATOM 0 HA SER A 16 -1.396 8.139 1.920 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.225 7.579 4.458 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.820 6.343 3.367 1.00 0.00 H new ATOM 0 HG SER A 16 -0.191 5.530 4.809 1.00 0.00 H new ATOM 278 N LEU A 17 0.221 10.059 2.111 1.00 0.00 N ATOM 279 CA LEU A 17 0.883 11.304 2.466 1.00 0.00 C ATOM 280 C LEU A 17 -0.160 12.367 2.741 1.00 0.00 C ATOM 281 O LEU A 17 0.115 13.388 3.375 1.00 0.00 O ATOM 282 CB LEU A 17 1.829 11.776 1.355 1.00 0.00 C ATOM 283 CG LEU A 17 1.167 12.069 0.005 1.00 0.00 C ATOM 284 CD1 LEU A 17 1.933 13.153 -0.732 1.00 0.00 C ATOM 285 CD2 LEU A 17 1.101 10.813 -0.848 1.00 0.00 C ATOM 0 H LEU A 17 -0.283 10.086 1.225 1.00 0.00 H new ATOM 0 HA LEU A 17 1.482 11.130 3.360 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.338 12.679 1.694 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.595 11.015 1.207 1.00 0.00 H new ATOM 0 HG LEU A 17 0.151 12.415 0.193 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.452 13.351 -1.690 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.940 14.064 -0.134 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.958 12.823 -0.902 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.627 11.045 -1.802 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.110 10.440 -1.025 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.519 10.051 -0.330 1.00 0.00 H new ATOM 297 N GLU A 18 -1.364 12.108 2.261 1.00 0.00 N ATOM 298 CA GLU A 18 -2.478 13.020 2.443 1.00 0.00 C ATOM 299 C GLU A 18 -3.094 12.855 3.832 1.00 0.00 C ATOM 300 O GLU A 18 -4.203 12.342 3.981 1.00 0.00 O ATOM 301 CB GLU A 18 -3.537 12.791 1.361 1.00 0.00 C ATOM 302 CG GLU A 18 -3.023 13.023 -0.050 1.00 0.00 C ATOM 303 CD GLU A 18 -4.070 12.742 -1.108 1.00 0.00 C ATOM 304 OE1 GLU A 18 -4.288 11.558 -1.439 1.00 0.00 O ATOM 305 OE2 GLU A 18 -4.670 13.704 -1.632 1.00 0.00 O ATOM 0 H GLU A 18 -1.595 11.264 1.737 1.00 0.00 H new ATOM 0 HA GLU A 18 -2.102 14.039 2.355 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -3.910 11.770 1.440 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.382 13.454 1.545 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -2.685 14.055 -0.144 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -2.156 12.387 -0.225 1.00 0.00 H new ATOM 312 N SER A 19 -2.352 13.276 4.843 1.00 0.00 N ATOM 313 CA SER A 19 -2.830 13.239 6.212 1.00 0.00 C ATOM 314 C SER A 19 -2.794 14.643 6.806 1.00 0.00 C ATOM 315 O SER A 19 -2.287 15.569 6.164 1.00 0.00 O ATOM 316 CB SER A 19 -1.979 12.274 7.041 1.00 0.00 C ATOM 317 OG SER A 19 -0.601 12.596 6.947 1.00 0.00 O ATOM 0 H SER A 19 -1.409 13.650 4.738 1.00 0.00 H new ATOM 0 HA SER A 19 -3.860 12.881 6.226 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.294 12.311 8.084 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.141 11.253 6.695 1.00 0.00 H new ATOM 0 HG SER A 19 -0.080 11.965 7.487 1.00 0.00 H new ATOM 323 N SER A 20 -3.358 14.800 8.009 1.00 0.00 N ATOM 324 CA SER A 20 -3.424 16.091 8.706 1.00 0.00 C ATOM 325 C SER A 20 -4.462 17.015 8.059 1.00 0.00 C ATOM 326 O SER A 20 -5.165 17.755 8.745 1.00 0.00 O ATOM 327 CB SER A 20 -2.040 16.764 8.752 1.00 0.00 C ATOM 328 OG SER A 20 -2.071 17.981 9.480 1.00 0.00 O ATOM 0 H SER A 20 -3.783 14.033 8.529 1.00 0.00 H new ATOM 0 HA SER A 20 -3.740 15.901 9.732 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.320 16.085 9.209 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.695 16.957 7.736 1.00 0.00 H new ATOM 0 HG SER A 20 -1.176 18.379 9.490 1.00 0.00 H new ATOM 334 N MET A 21 -4.574 16.946 6.739 1.00 0.00 N ATOM 335 CA MET A 21 -5.534 17.752 5.996 1.00 0.00 C ATOM 336 C MET A 21 -6.859 17.014 5.849 1.00 0.00 C ATOM 337 O MET A 21 -7.723 17.403 5.064 1.00 0.00 O ATOM 338 CB MET A 21 -4.979 18.087 4.615 1.00 0.00 C ATOM 339 CG MET A 21 -3.677 18.873 4.651 1.00 0.00 C ATOM 340 SD MET A 21 -3.024 19.229 3.008 1.00 0.00 S ATOM 341 CE MET A 21 -4.306 20.300 2.359 1.00 0.00 C ATOM 0 H MET A 21 -4.005 16.333 6.155 1.00 0.00 H new ATOM 0 HA MET A 21 -5.707 18.674 6.551 1.00 0.00 H new ATOM 0 HB2 MET A 21 -4.818 17.161 4.064 1.00 0.00 H new ATOM 0 HB3 MET A 21 -5.724 18.661 4.064 1.00 0.00 H new ATOM 0 HG2 MET A 21 -3.840 19.811 5.182 1.00 0.00 H new ATOM 0 HG3 MET A 21 -2.935 18.310 5.217 1.00 0.00 H new ATOM 0 HE1 MET A 21 -3.919 20.855 1.504 1.00 0.00 H new ATOM 0 HE2 MET A 21 -5.158 19.698 2.045 1.00 0.00 H new ATOM 0 HE3 MET A 21 -4.622 21.000 3.133 1.00 0.00 H new ATOM 351 N VAL A 22 -7.004 15.946 6.607 1.00 0.00 N ATOM 352 CA VAL A 22 -8.203 15.125 6.563 1.00 0.00 C ATOM 353 C VAL A 22 -8.544 14.596 7.957 1.00 0.00 C ATOM 354 O VAL A 22 -7.679 14.085 8.667 1.00 0.00 O ATOM 355 CB VAL A 22 -8.029 13.949 5.567 1.00 0.00 C ATOM 356 CG1 VAL A 22 -6.797 13.122 5.906 1.00 0.00 C ATOM 357 CG2 VAL A 22 -9.269 13.069 5.535 1.00 0.00 C ATOM 0 H VAL A 22 -6.299 15.621 7.269 1.00 0.00 H new ATOM 0 HA VAL A 22 -9.028 15.748 6.217 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.890 14.377 4.574 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.700 12.305 5.192 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.910 13.754 5.858 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.898 12.715 6.912 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.118 12.253 4.828 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -9.450 12.659 6.529 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -10.129 13.663 5.225 1.00 0.00 H new ATOM 367 N SER A 23 -9.797 14.748 8.358 1.00 0.00 N ATOM 368 CA SER A 23 -10.249 14.251 9.648 1.00 0.00 C ATOM 369 C SER A 23 -11.334 13.203 9.437 1.00 0.00 C ATOM 370 O SER A 23 -12.095 12.863 10.346 1.00 0.00 O ATOM 371 CB SER A 23 -10.768 15.408 10.498 1.00 0.00 C ATOM 372 OG SER A 23 -10.892 15.043 11.863 1.00 0.00 O ATOM 0 H SER A 23 -10.520 15.212 7.808 1.00 0.00 H new ATOM 0 HA SER A 23 -9.415 13.788 10.175 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.091 16.257 10.409 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.737 15.732 10.119 1.00 0.00 H new ATOM 0 HG SER A 23 -11.341 14.174 11.930 1.00 0.00 H new ATOM 378 N THR A 24 -11.396 12.708 8.215 1.00 0.00 N ATOM 379 CA THR A 24 -12.350 11.684 7.842 1.00 0.00 C ATOM 380 C THR A 24 -11.655 10.561 7.075 1.00 0.00 C ATOM 381 O THR A 24 -11.577 10.585 5.846 1.00 0.00 O ATOM 382 CB THR A 24 -13.486 12.275 6.983 1.00 0.00 C ATOM 383 OG1 THR A 24 -14.090 13.379 7.672 1.00 0.00 O ATOM 384 CG2 THR A 24 -14.545 11.225 6.674 1.00 0.00 C ATOM 0 H THR A 24 -10.786 13.005 7.454 1.00 0.00 H new ATOM 0 HA THR A 24 -12.781 11.279 8.758 1.00 0.00 H new ATOM 0 HB THR A 24 -13.057 12.617 6.041 1.00 0.00 H new ATOM 0 HG1 THR A 24 -14.810 13.753 7.123 1.00 0.00 H new ATOM 0 HG21 THR A 24 -15.333 11.671 6.067 1.00 0.00 H new ATOM 0 HG22 THR A 24 -14.090 10.399 6.128 1.00 0.00 H new ATOM 0 HG23 THR A 24 -14.971 10.853 7.606 1.00 0.00 H new ATOM 392 N ASP A 25 -11.127 9.591 7.810 1.00 0.00 N ATOM 393 CA ASP A 25 -10.510 8.423 7.197 1.00 0.00 C ATOM 394 C ASP A 25 -11.558 7.344 7.027 1.00 0.00 C ATOM 395 O ASP A 25 -11.519 6.557 6.084 1.00 0.00 O ATOM 396 CB ASP A 25 -9.350 7.887 8.045 1.00 0.00 C ATOM 397 CG ASP A 25 -8.101 8.744 7.960 1.00 0.00 C ATOM 398 OD1 ASP A 25 -7.876 9.573 8.871 1.00 0.00 O ATOM 399 OD2 ASP A 25 -7.326 8.581 6.992 1.00 0.00 O ATOM 0 H ASP A 25 -11.114 9.590 8.830 1.00 0.00 H new ATOM 0 HA ASP A 25 -10.106 8.716 6.228 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.669 7.823 9.085 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -9.110 6.874 7.722 1.00 0.00 H new ATOM 404 N SER A 26 -12.498 7.328 7.960 1.00 0.00 N ATOM 405 CA SER A 26 -13.626 6.419 7.909 1.00 0.00 C ATOM 406 C SER A 26 -14.509 6.766 6.716 1.00 0.00 C ATOM 407 O SER A 26 -15.267 7.738 6.761 1.00 0.00 O ATOM 408 CB SER A 26 -14.417 6.517 9.214 1.00 0.00 C ATOM 409 OG SER A 26 -15.469 5.566 9.259 1.00 0.00 O ATOM 0 H SER A 26 -12.498 7.945 8.772 1.00 0.00 H new ATOM 0 HA SER A 26 -13.271 5.395 7.791 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.747 6.360 10.059 1.00 0.00 H new ATOM 0 HB3 SER A 26 -14.829 7.521 9.316 1.00 0.00 H new ATOM 0 HG SER A 26 -15.954 5.654 10.106 1.00 0.00 H new ATOM 415 N LEU A 27 -14.389 5.968 5.657 1.00 0.00 N ATOM 416 CA LEU A 27 -15.083 6.209 4.394 1.00 0.00 C ATOM 417 C LEU A 27 -14.600 7.505 3.767 1.00 0.00 C ATOM 418 O LEU A 27 -15.076 8.598 4.081 1.00 0.00 O ATOM 419 CB LEU A 27 -16.599 6.212 4.572 1.00 0.00 C ATOM 420 CG LEU A 27 -17.176 4.904 5.117 1.00 0.00 C ATOM 421 CD1 LEU A 27 -18.685 4.918 5.025 1.00 0.00 C ATOM 422 CD2 LEU A 27 -16.610 3.706 4.367 1.00 0.00 C ATOM 0 H LEU A 27 -13.805 5.132 5.651 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.845 5.388 3.718 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -16.871 7.024 5.247 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -17.065 6.427 3.610 1.00 0.00 H new ATOM 0 HG LEU A 27 -16.889 4.815 6.165 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -19.082 3.981 5.416 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -19.077 5.751 5.609 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -18.985 5.032 3.983 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -17.036 2.788 4.773 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -16.862 3.786 3.310 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -15.526 3.685 4.481 1.00 0.00 H new ATOM 434 N GLY A 28 -13.657 7.361 2.861 1.00 0.00 N ATOM 435 CA GLY A 28 -12.967 8.505 2.310 1.00 0.00 C ATOM 436 C GLY A 28 -13.585 9.004 1.024 1.00 0.00 C ATOM 437 O GLY A 28 -13.089 8.715 -0.063 1.00 0.00 O ATOM 0 H GLY A 28 -13.351 6.461 2.491 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -12.968 9.311 3.044 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.925 8.241 2.128 1.00 0.00 H new ATOM 441 N PHE A 29 -14.676 9.744 1.147 1.00 0.00 N ATOM 442 CA PHE A 29 -15.293 10.397 0.008 1.00 0.00 C ATOM 443 C PHE A 29 -15.911 11.701 0.470 1.00 0.00 C ATOM 444 O PHE A 29 -15.685 12.137 1.599 1.00 0.00 O ATOM 445 CB PHE A 29 -16.354 9.508 -0.652 1.00 0.00 C ATOM 446 CG PHE A 29 -17.621 9.340 0.142 1.00 0.00 C ATOM 447 CD1 PHE A 29 -17.625 8.650 1.340 1.00 0.00 C ATOM 448 CD2 PHE A 29 -18.814 9.868 -0.328 1.00 0.00 C ATOM 449 CE1 PHE A 29 -18.794 8.489 2.055 1.00 0.00 C ATOM 450 CE2 PHE A 29 -19.984 9.713 0.379 1.00 0.00 C ATOM 451 CZ PHE A 29 -19.977 9.020 1.575 1.00 0.00 C ATOM 0 H PHE A 29 -15.154 9.907 2.033 1.00 0.00 H new ATOM 0 HA PHE A 29 -14.526 10.589 -0.742 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -16.605 9.929 -1.626 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -15.922 8.524 -0.832 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -16.704 8.233 1.720 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -18.825 10.409 -1.263 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -18.785 7.948 2.990 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -20.905 10.131 0.001 1.00 0.00 H new ATOM 0 HZ PHE A 29 -20.893 8.894 2.133 1.00 0.00 H new ATOM 461 N GLN A 30 -16.708 12.308 -0.385 1.00 0.00 N ATOM 462 CA GLN A 30 -17.274 13.612 -0.077 1.00 0.00 C ATOM 463 C GLN A 30 -18.731 13.691 -0.495 1.00 0.00 C ATOM 464 O GLN A 30 -19.584 14.124 0.274 1.00 0.00 O ATOM 465 CB GLN A 30 -16.447 14.720 -0.733 1.00 0.00 C ATOM 466 CG GLN A 30 -15.825 14.320 -2.062 1.00 0.00 C ATOM 467 CD GLN A 30 -15.138 15.473 -2.778 1.00 0.00 C ATOM 468 OE1 GLN A 30 -14.628 16.443 -2.030 1.00 0.00 O flip ATOM 469 NE2 GLN A 30 -15.067 15.492 -4.007 1.00 0.00 N flip ATOM 0 H GLN A 30 -16.979 11.927 -1.291 1.00 0.00 H new ATOM 0 HA GLN A 30 -17.238 13.754 1.003 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -17.083 15.591 -0.888 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -15.654 15.022 -0.048 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -15.100 13.525 -1.891 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -16.601 13.910 -2.709 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -15.470 14.730 -4.553 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -14.606 16.270 -4.479 1.00 0.00 H new ATOM 478 N HIS A 31 -19.008 13.249 -1.704 1.00 0.00 N ATOM 479 CA HIS A 31 -20.374 13.202 -2.211 1.00 0.00 C ATOM 480 C HIS A 31 -20.427 12.315 -3.436 1.00 0.00 C ATOM 481 O HIS A 31 -20.020 12.713 -4.528 1.00 0.00 O ATOM 482 CB HIS A 31 -20.917 14.599 -2.553 1.00 0.00 C ATOM 483 CG HIS A 31 -22.325 14.577 -3.085 1.00 0.00 C ATOM 484 ND1 HIS A 31 -22.622 14.710 -4.425 1.00 0.00 N ATOM 485 CD2 HIS A 31 -23.517 14.422 -2.456 1.00 0.00 C ATOM 486 CE1 HIS A 31 -23.928 14.639 -4.597 1.00 0.00 C ATOM 487 NE2 HIS A 31 -24.497 14.462 -3.420 1.00 0.00 N ATOM 0 H HIS A 31 -18.304 12.914 -2.362 1.00 0.00 H new ATOM 0 HA HIS A 31 -21.006 12.793 -1.423 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -20.883 15.223 -1.660 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -20.264 15.064 -3.292 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -23.668 14.291 -1.395 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -24.445 14.713 -5.543 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -25.499 14.370 -3.253 1.00 0.00 H new ATOM 496 N LEU A 32 -20.927 11.113 -3.253 1.00 0.00 N ATOM 497 CA LEU A 32 -20.935 10.128 -4.315 1.00 0.00 C ATOM 498 C LEU A 32 -22.317 9.492 -4.429 1.00 0.00 C ATOM 499 O LEU A 32 -23.061 9.444 -3.455 1.00 0.00 O ATOM 500 CB LEU A 32 -19.882 9.055 -4.034 1.00 0.00 C ATOM 501 CG LEU A 32 -18.426 9.520 -3.987 1.00 0.00 C ATOM 502 CD1 LEU A 32 -17.514 8.314 -3.911 1.00 0.00 C ATOM 503 CD2 LEU A 32 -18.075 10.371 -5.197 1.00 0.00 C ATOM 0 H LEU A 32 -21.335 10.792 -2.375 1.00 0.00 H new ATOM 0 HA LEU A 32 -20.698 10.619 -5.259 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -20.121 8.585 -3.080 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -19.969 8.284 -4.799 1.00 0.00 H new ATOM 0 HG LEU A 32 -18.290 10.138 -3.100 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -16.476 8.644 -3.877 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -17.742 7.742 -3.012 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -17.667 7.686 -4.789 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -17.033 10.684 -5.131 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -18.222 9.789 -6.107 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -18.718 11.251 -5.222 1.00 0.00 H new ATOM 515 N THR A 33 -22.662 9.007 -5.611 1.00 0.00 N ATOM 516 CA THR A 33 -23.973 8.411 -5.836 1.00 0.00 C ATOM 517 C THR A 33 -23.846 7.041 -6.512 1.00 0.00 C ATOM 518 O THR A 33 -23.901 6.005 -5.848 1.00 0.00 O ATOM 519 CB THR A 33 -24.859 9.344 -6.687 1.00 0.00 C ATOM 520 OG1 THR A 33 -25.126 10.560 -5.972 1.00 0.00 O ATOM 521 CG2 THR A 33 -26.162 8.665 -7.062 1.00 0.00 C ATOM 0 H THR A 33 -22.054 9.013 -6.430 1.00 0.00 H new ATOM 0 HA THR A 33 -24.446 8.272 -4.864 1.00 0.00 H new ATOM 0 HB THR A 33 -24.320 9.579 -7.605 1.00 0.00 H new ATOM 0 HG1 THR A 33 -25.688 11.146 -6.521 1.00 0.00 H new ATOM 0 HG21 THR A 33 -26.767 9.345 -7.662 1.00 0.00 H new ATOM 0 HG22 THR A 33 -25.950 7.764 -7.638 1.00 0.00 H new ATOM 0 HG23 THR A 33 -26.706 8.397 -6.157 1.00 0.00 H new ATOM 529 N ASN A 34 -23.665 7.033 -7.827 1.00 0.00 N ATOM 530 CA ASN A 34 -23.397 5.794 -8.545 1.00 0.00 C ATOM 531 C ASN A 34 -21.921 5.480 -8.400 1.00 0.00 C ATOM 532 O ASN A 34 -21.490 4.331 -8.478 1.00 0.00 O ATOM 533 CB ASN A 34 -23.793 5.900 -10.026 1.00 0.00 C ATOM 534 CG ASN A 34 -23.062 7.007 -10.766 1.00 0.00 C ATOM 535 OD1 ASN A 34 -21.962 6.805 -11.285 1.00 0.00 O ATOM 536 ND2 ASN A 34 -23.679 8.174 -10.847 1.00 0.00 N ATOM 0 H ASN A 34 -23.699 7.866 -8.415 1.00 0.00 H new ATOM 0 HA ASN A 34 -23.998 4.989 -8.121 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -23.591 4.949 -10.518 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -24.867 6.073 -10.096 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -23.245 8.946 -11.353 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -24.589 8.302 -10.404 1.00 0.00 H new ATOM 543 N GLU A 35 -21.164 6.540 -8.155 1.00 0.00 N ATOM 544 CA GLU A 35 -19.748 6.437 -7.844 1.00 0.00 C ATOM 545 C GLU A 35 -19.599 5.768 -6.501 1.00 0.00 C ATOM 546 O GLU A 35 -18.762 4.909 -6.307 1.00 0.00 O ATOM 547 CB GLU A 35 -19.107 7.815 -7.757 1.00 0.00 C ATOM 548 CG GLU A 35 -19.544 8.779 -8.835 1.00 0.00 C ATOM 549 CD GLU A 35 -20.744 9.619 -8.448 1.00 0.00 C ATOM 550 OE1 GLU A 35 -21.796 9.050 -8.114 1.00 0.00 O ATOM 551 OE2 GLU A 35 -20.640 10.859 -8.484 1.00 0.00 O ATOM 0 H GLU A 35 -21.517 7.497 -8.167 1.00 0.00 H new ATOM 0 HA GLU A 35 -19.260 5.865 -8.633 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -19.338 8.249 -6.784 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -18.024 7.702 -7.806 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -18.712 9.440 -9.079 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -19.780 8.217 -9.739 1.00 0.00 H new ATOM 558 N GLU A 36 -20.458 6.190 -5.592 1.00 0.00 N ATOM 559 CA GLU A 36 -20.550 5.607 -4.247 1.00 0.00 C ATOM 560 C GLU A 36 -20.613 4.084 -4.328 1.00 0.00 C ATOM 561 O GLU A 36 -19.934 3.379 -3.586 1.00 0.00 O ATOM 562 CB GLU A 36 -21.815 6.139 -3.557 1.00 0.00 C ATOM 563 CG GLU A 36 -22.172 5.452 -2.244 1.00 0.00 C ATOM 564 CD GLU A 36 -21.322 5.910 -1.077 1.00 0.00 C ATOM 565 OE1 GLU A 36 -21.651 6.955 -0.476 1.00 0.00 O ATOM 566 OE2 GLU A 36 -20.348 5.213 -0.732 1.00 0.00 O ATOM 0 H GLU A 36 -21.119 6.949 -5.757 1.00 0.00 H new ATOM 0 HA GLU A 36 -19.666 5.887 -3.674 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -21.686 7.205 -3.368 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -22.655 6.036 -4.243 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -23.221 5.641 -2.017 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -22.061 4.374 -2.364 1.00 0.00 H new ATOM 573 N ARG A 37 -21.409 3.593 -5.264 1.00 0.00 N ATOM 574 CA ARG A 37 -21.576 2.162 -5.455 1.00 0.00 C ATOM 575 C ARG A 37 -20.284 1.512 -5.951 1.00 0.00 C ATOM 576 O ARG A 37 -19.891 0.449 -5.473 1.00 0.00 O ATOM 577 CB ARG A 37 -22.710 1.902 -6.448 1.00 0.00 C ATOM 578 CG ARG A 37 -24.059 2.412 -5.971 1.00 0.00 C ATOM 579 CD ARG A 37 -25.161 2.098 -6.966 1.00 0.00 C ATOM 580 NE ARG A 37 -25.327 0.660 -7.164 1.00 0.00 N ATOM 581 CZ ARG A 37 -26.183 0.116 -8.026 1.00 0.00 C ATOM 582 NH1 ARG A 37 -26.955 0.890 -8.780 1.00 0.00 N ATOM 583 NH2 ARG A 37 -26.266 -1.203 -8.135 1.00 0.00 N ATOM 0 H ARG A 37 -21.953 4.169 -5.907 1.00 0.00 H new ATOM 0 HA ARG A 37 -21.826 1.717 -4.492 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -22.466 2.376 -7.399 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -22.781 0.830 -6.635 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -24.299 1.961 -5.008 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -24.006 3.489 -5.814 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -26.100 2.526 -6.614 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -24.933 2.571 -7.921 1.00 0.00 H new ATOM 0 HE ARG A 37 -24.749 0.032 -6.605 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -26.893 1.905 -8.700 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -27.610 0.470 -9.439 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -25.674 -1.801 -7.558 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -26.922 -1.620 -8.796 1.00 0.00 H new ATOM 597 N ASN A 38 -19.626 2.160 -6.904 1.00 0.00 N ATOM 598 CA ASN A 38 -18.423 1.606 -7.520 1.00 0.00 C ATOM 599 C ASN A 38 -17.191 1.781 -6.631 1.00 0.00 C ATOM 600 O ASN A 38 -16.383 0.867 -6.490 1.00 0.00 O ATOM 601 CB ASN A 38 -18.180 2.256 -8.886 1.00 0.00 C ATOM 602 CG ASN A 38 -16.938 1.719 -9.574 1.00 0.00 C ATOM 603 OD1 ASN A 38 -16.977 0.673 -10.221 1.00 0.00 O ATOM 604 ND2 ASN A 38 -15.834 2.445 -9.468 1.00 0.00 N ATOM 0 H ASN A 38 -19.904 3.071 -7.269 1.00 0.00 H new ATOM 0 HA ASN A 38 -18.587 0.536 -7.650 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -19.047 2.086 -9.525 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -18.083 3.334 -8.759 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -14.978 2.142 -9.932 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -15.841 3.307 -8.923 1.00 0.00 H new ATOM 611 N ASP A 39 -17.057 2.954 -6.034 1.00 0.00 N ATOM 612 CA ASP A 39 -15.887 3.292 -5.228 1.00 0.00 C ATOM 613 C ASP A 39 -15.853 2.509 -3.925 1.00 0.00 C ATOM 614 O ASP A 39 -14.784 2.223 -3.391 1.00 0.00 O ATOM 615 CB ASP A 39 -15.838 4.794 -4.937 1.00 0.00 C ATOM 616 CG ASP A 39 -15.285 5.595 -6.099 1.00 0.00 C ATOM 617 OD1 ASP A 39 -14.048 5.755 -6.178 1.00 0.00 O ATOM 618 OD2 ASP A 39 -16.077 6.071 -6.938 1.00 0.00 O ATOM 0 H ASP A 39 -17.751 3.699 -6.092 1.00 0.00 H new ATOM 0 HA ASP A 39 -15.008 3.016 -5.811 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -16.842 5.148 -4.702 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -15.223 4.969 -4.054 1.00 0.00 H new ATOM 623 N MET A 40 -17.017 2.127 -3.424 1.00 0.00 N ATOM 624 CA MET A 40 -17.088 1.373 -2.179 1.00 0.00 C ATOM 625 C MET A 40 -16.774 -0.106 -2.426 1.00 0.00 C ATOM 626 O MET A 40 -17.158 -0.982 -1.653 1.00 0.00 O ATOM 627 CB MET A 40 -18.468 1.536 -1.534 1.00 0.00 C ATOM 628 CG MET A 40 -18.511 1.126 -0.070 1.00 0.00 C ATOM 629 SD MET A 40 -17.258 1.965 0.924 1.00 0.00 S ATOM 630 CE MET A 40 -17.646 3.682 0.592 1.00 0.00 C ATOM 0 H MET A 40 -17.920 2.324 -3.855 1.00 0.00 H new ATOM 0 HA MET A 40 -16.340 1.768 -1.492 1.00 0.00 H new ATOM 0 HB2 MET A 40 -18.779 2.577 -1.620 1.00 0.00 H new ATOM 0 HB3 MET A 40 -19.192 0.941 -2.090 1.00 0.00 H new ATOM 0 HG2 MET A 40 -19.498 1.346 0.336 1.00 0.00 H new ATOM 0 HG3 MET A 40 -18.368 0.048 0.006 1.00 0.00 H new ATOM 0 HE1 MET A 40 -17.013 4.323 1.206 1.00 0.00 H new ATOM 0 HE2 MET A 40 -17.468 3.898 -0.461 1.00 0.00 H new ATOM 0 HE3 MET A 40 -18.693 3.871 0.829 1.00 0.00 H new ATOM 640 N ILE A 41 -16.073 -0.377 -3.516 1.00 0.00 N ATOM 641 CA ILE A 41 -15.670 -1.729 -3.852 1.00 0.00 C ATOM 642 C ILE A 41 -14.171 -1.912 -3.650 1.00 0.00 C ATOM 643 O ILE A 41 -13.737 -2.532 -2.684 1.00 0.00 O ATOM 644 CB ILE A 41 -16.022 -2.069 -5.312 1.00 0.00 C ATOM 645 CG1 ILE A 41 -17.526 -1.934 -5.544 1.00 0.00 C ATOM 646 CG2 ILE A 41 -15.544 -3.469 -5.672 1.00 0.00 C ATOM 647 CD1 ILE A 41 -18.363 -2.932 -4.768 1.00 0.00 C ATOM 0 H ILE A 41 -15.770 0.330 -4.186 1.00 0.00 H new ATOM 0 HA ILE A 41 -16.213 -2.402 -3.188 1.00 0.00 H new ATOM 0 HB ILE A 41 -15.509 -1.360 -5.962 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -17.836 -0.925 -5.271 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -17.731 -2.053 -6.608 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -15.804 -3.687 -6.708 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -14.463 -3.527 -5.549 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -16.023 -4.197 -5.017 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -19.418 -2.770 -4.987 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -18.083 -3.945 -5.058 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -18.190 -2.799 -3.700 1.00 0.00 H new ATOM 659 N SER A 42 -13.387 -1.347 -4.553 1.00 0.00 N ATOM 660 CA SER A 42 -11.947 -1.542 -4.546 1.00 0.00 C ATOM 661 C SER A 42 -11.227 -0.279 -4.085 1.00 0.00 C ATOM 662 O SER A 42 -10.037 -0.305 -3.763 1.00 0.00 O ATOM 663 CB SER A 42 -11.486 -1.929 -5.949 1.00 0.00 C ATOM 664 OG SER A 42 -12.268 -2.994 -6.465 1.00 0.00 O ATOM 0 H SER A 42 -13.726 -0.746 -5.304 1.00 0.00 H new ATOM 0 HA SER A 42 -11.703 -2.341 -3.846 1.00 0.00 H new ATOM 0 HB2 SER A 42 -11.559 -1.066 -6.611 1.00 0.00 H new ATOM 0 HB3 SER A 42 -10.437 -2.223 -5.923 1.00 0.00 H new ATOM 0 HG SER A 42 -11.955 -3.223 -7.365 1.00 0.00 H new ATOM 670 N TYR A 43 -11.959 0.820 -4.046 1.00 0.00 N ATOM 671 CA TYR A 43 -11.388 2.104 -3.645 1.00 0.00 C ATOM 672 C TYR A 43 -11.413 2.279 -2.124 1.00 0.00 C ATOM 673 O TYR A 43 -10.665 3.084 -1.568 1.00 0.00 O ATOM 674 CB TYR A 43 -12.147 3.243 -4.343 1.00 0.00 C ATOM 675 CG TYR A 43 -11.909 4.617 -3.757 1.00 0.00 C ATOM 676 CD1 TYR A 43 -10.783 5.356 -4.093 1.00 0.00 C ATOM 677 CD2 TYR A 43 -12.820 5.176 -2.869 1.00 0.00 C ATOM 678 CE1 TYR A 43 -10.571 6.611 -3.560 1.00 0.00 C ATOM 679 CE2 TYR A 43 -12.616 6.429 -2.331 1.00 0.00 C ATOM 680 CZ TYR A 43 -11.491 7.144 -2.677 1.00 0.00 C ATOM 681 OH TYR A 43 -11.288 8.399 -2.148 1.00 0.00 O ATOM 0 H TYR A 43 -12.950 0.855 -4.286 1.00 0.00 H new ATOM 0 HA TYR A 43 -10.342 2.131 -3.952 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -11.863 3.258 -5.395 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -13.215 3.027 -4.304 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -10.062 4.942 -4.782 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -13.704 4.619 -2.595 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -9.690 7.174 -3.832 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -13.335 6.848 -1.642 1.00 0.00 H new ATOM 0 HH TYR A 43 -11.936 8.560 -1.431 1.00 0.00 H new ATOM 691 N LYS A 44 -12.249 1.497 -1.459 1.00 0.00 N ATOM 692 CA LYS A 44 -12.458 1.646 -0.020 1.00 0.00 C ATOM 693 C LYS A 44 -11.256 1.143 0.790 1.00 0.00 C ATOM 694 O LYS A 44 -10.265 0.659 0.236 1.00 0.00 O ATOM 695 CB LYS A 44 -13.737 0.921 0.402 1.00 0.00 C ATOM 696 CG LYS A 44 -13.714 -0.583 0.168 1.00 0.00 C ATOM 697 CD LYS A 44 -15.007 -1.229 0.636 1.00 0.00 C ATOM 698 CE LYS A 44 -15.026 -2.721 0.350 1.00 0.00 C ATOM 699 NZ LYS A 44 -16.321 -3.342 0.737 1.00 0.00 N ATOM 0 H LYS A 44 -12.796 0.751 -1.889 1.00 0.00 H new ATOM 0 HA LYS A 44 -12.564 2.710 0.193 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -13.914 1.109 1.461 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -14.579 1.348 -0.143 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -13.565 -0.787 -0.892 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -12.870 -1.024 0.699 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -15.131 -1.062 1.706 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -15.852 -0.753 0.139 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -14.845 -2.890 -0.712 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -14.214 -3.205 0.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -16.294 -4.360 0.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -16.482 -3.203 1.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -17.093 -2.898 0.201 1.00 0.00 H new ATOM 713 N GLU A 45 -11.373 1.245 2.113 1.00 0.00 N ATOM 714 CA GLU A 45 -10.251 1.035 3.029 1.00 0.00 C ATOM 715 C GLU A 45 -9.807 -0.427 3.103 1.00 0.00 C ATOM 716 O GLU A 45 -8.756 -0.725 3.675 1.00 0.00 O ATOM 717 CB GLU A 45 -10.618 1.546 4.424 1.00 0.00 C ATOM 718 CG GLU A 45 -9.449 1.632 5.376 1.00 0.00 C ATOM 719 CD GLU A 45 -9.829 2.220 6.713 1.00 0.00 C ATOM 720 OE1 GLU A 45 -10.011 3.453 6.795 1.00 0.00 O ATOM 721 OE2 GLU A 45 -9.938 1.460 7.695 1.00 0.00 O ATOM 0 H GLU A 45 -12.249 1.476 2.581 1.00 0.00 H new ATOM 0 HA GLU A 45 -9.406 1.599 2.635 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -11.070 2.533 4.330 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -11.374 0.889 4.853 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.034 0.635 5.527 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -8.664 2.239 4.927 1.00 0.00 H new ATOM 728 N ASN A 46 -10.594 -1.341 2.531 1.00 0.00 N ATOM 729 CA ASN A 46 -10.216 -2.759 2.501 1.00 0.00 C ATOM 730 C ASN A 46 -8.855 -2.927 1.820 1.00 0.00 C ATOM 731 O ASN A 46 -8.144 -3.905 2.043 1.00 0.00 O ATOM 732 CB ASN A 46 -11.276 -3.582 1.762 1.00 0.00 C ATOM 733 CG ASN A 46 -11.010 -5.078 1.823 1.00 0.00 C ATOM 734 OD1 ASN A 46 -10.493 -5.592 2.814 1.00 0.00 O ATOM 735 ND2 ASN A 46 -11.356 -5.787 0.760 1.00 0.00 N ATOM 0 H ASN A 46 -11.487 -1.130 2.086 1.00 0.00 H new ATOM 0 HA ASN A 46 -10.147 -3.120 3.527 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -12.256 -3.374 2.192 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -11.312 -3.266 0.719 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -11.196 -6.794 0.745 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -11.783 -5.326 -0.044 1.00 0.00 H new ATOM 742 N GLY A 47 -8.497 -1.944 1.009 1.00 0.00 N ATOM 743 CA GLY A 47 -7.148 -1.840 0.500 1.00 0.00 C ATOM 744 C GLY A 47 -7.008 -2.214 -0.960 1.00 0.00 C ATOM 745 O GLY A 47 -6.265 -1.546 -1.666 1.00 0.00 O ATOM 0 H GLY A 47 -9.127 -1.207 0.691 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -6.797 -0.817 0.637 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -6.497 -2.483 1.093 1.00 0.00 H new ATOM 749 N ASP A 48 -7.760 -3.235 -1.399 1.00 0.00 N ATOM 750 CA ASP A 48 -7.715 -3.781 -2.779 1.00 0.00 C ATOM 751 C ASP A 48 -6.397 -3.504 -3.515 1.00 0.00 C ATOM 752 O ASP A 48 -5.509 -4.354 -3.533 1.00 0.00 O ATOM 753 CB ASP A 48 -8.896 -3.281 -3.614 1.00 0.00 C ATOM 754 CG ASP A 48 -8.869 -3.827 -5.029 1.00 0.00 C ATOM 755 OD1 ASP A 48 -9.250 -5.002 -5.225 1.00 0.00 O ATOM 756 OD2 ASP A 48 -8.475 -3.085 -5.951 1.00 0.00 O ATOM 0 H ASP A 48 -8.430 -3.718 -0.801 1.00 0.00 H new ATOM 0 HA ASP A 48 -7.785 -4.862 -2.661 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.829 -3.572 -3.132 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -8.881 -2.192 -3.646 1.00 0.00 H new ATOM 761 N VAL A 49 -6.292 -2.322 -4.130 1.00 0.00 N ATOM 762 CA VAL A 49 -5.077 -1.892 -4.802 1.00 0.00 C ATOM 763 C VAL A 49 -3.912 -1.796 -3.818 1.00 0.00 C ATOM 764 O VAL A 49 -3.715 -0.777 -3.164 1.00 0.00 O ATOM 765 CB VAL A 49 -5.285 -0.530 -5.517 1.00 0.00 C ATOM 766 CG1 VAL A 49 -6.017 -0.732 -6.833 1.00 0.00 C ATOM 767 CG2 VAL A 49 -6.062 0.463 -4.642 1.00 0.00 C ATOM 0 H VAL A 49 -7.051 -1.641 -4.172 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.835 -2.643 -5.554 1.00 0.00 H new ATOM 0 HB VAL A 49 -4.297 -0.110 -5.707 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -6.156 0.231 -7.324 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -5.431 -1.387 -7.478 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -6.990 -1.186 -6.642 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.185 1.403 -5.180 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -7.042 0.049 -4.405 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.511 0.643 -3.719 1.00 0.00 H new ATOM 777 N HIS A 50 -3.144 -2.869 -3.731 1.00 0.00 N ATOM 778 CA HIS A 50 -2.037 -2.962 -2.791 1.00 0.00 C ATOM 779 C HIS A 50 -0.760 -3.304 -3.543 1.00 0.00 C ATOM 780 O HIS A 50 -0.581 -4.435 -3.991 1.00 0.00 O ATOM 781 CB HIS A 50 -2.345 -4.047 -1.750 1.00 0.00 C ATOM 782 CG HIS A 50 -1.348 -4.160 -0.632 1.00 0.00 C ATOM 783 ND1 HIS A 50 -1.683 -3.967 0.688 1.00 0.00 N ATOM 784 CD2 HIS A 50 -0.037 -4.496 -0.636 1.00 0.00 C ATOM 785 CE1 HIS A 50 -0.626 -4.178 1.445 1.00 0.00 C ATOM 786 NE2 HIS A 50 0.388 -4.502 0.669 1.00 0.00 N ATOM 0 H HIS A 50 -3.269 -3.700 -4.309 1.00 0.00 H new ATOM 0 HA HIS A 50 -1.903 -2.007 -2.283 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -3.327 -3.849 -1.321 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -2.408 -5.009 -2.259 1.00 0.00 H new ATOM 0 HD2 HIS A 50 0.564 -4.718 -1.505 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -0.596 -4.099 2.522 1.00 0.00 H new ATOM 0 HE2 HIS A 50 1.333 -4.721 0.986 1.00 0.00 H new ATOM 795 N VAL A 51 0.121 -2.330 -3.686 1.00 0.00 N ATOM 796 CA VAL A 51 1.353 -2.533 -4.428 1.00 0.00 C ATOM 797 C VAL A 51 2.578 -2.297 -3.555 1.00 0.00 C ATOM 798 O VAL A 51 2.620 -1.359 -2.756 1.00 0.00 O ATOM 799 CB VAL A 51 1.419 -1.622 -5.671 1.00 0.00 C ATOM 800 CG1 VAL A 51 0.461 -2.103 -6.743 1.00 0.00 C ATOM 801 CG2 VAL A 51 1.092 -0.193 -5.308 1.00 0.00 C ATOM 0 H VAL A 51 0.007 -1.393 -3.299 1.00 0.00 H new ATOM 0 HA VAL A 51 1.354 -3.573 -4.755 1.00 0.00 H new ATOM 0 HB VAL A 51 2.437 -1.666 -6.058 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.525 -1.445 -7.610 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.725 -3.119 -7.038 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.557 -2.091 -6.353 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.145 0.430 -6.201 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.086 -0.145 -4.891 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.809 0.168 -4.570 1.00 0.00 H new ATOM 811 N LEU A 52 3.562 -3.172 -3.697 1.00 0.00 N ATOM 812 CA LEU A 52 4.825 -3.033 -2.989 1.00 0.00 C ATOM 813 C LEU A 52 5.820 -2.302 -3.873 1.00 0.00 C ATOM 814 O LEU A 52 6.219 -2.807 -4.922 1.00 0.00 O ATOM 815 CB LEU A 52 5.397 -4.401 -2.588 1.00 0.00 C ATOM 816 CG LEU A 52 4.724 -5.103 -1.397 1.00 0.00 C ATOM 817 CD1 LEU A 52 4.782 -4.230 -0.150 1.00 0.00 C ATOM 818 CD2 LEU A 52 3.287 -5.480 -1.721 1.00 0.00 C ATOM 0 H LEU A 52 3.509 -3.992 -4.301 1.00 0.00 H new ATOM 0 HA LEU A 52 4.645 -2.463 -2.077 1.00 0.00 H new ATOM 0 HB2 LEU A 52 5.337 -5.063 -3.452 1.00 0.00 H new ATOM 0 HB3 LEU A 52 6.454 -4.274 -2.356 1.00 0.00 H new ATOM 0 HG LEU A 52 5.276 -6.022 -1.198 1.00 0.00 H new ATOM 0 HD11 LEU A 52 4.300 -4.748 0.679 1.00 0.00 H new ATOM 0 HD12 LEU A 52 5.822 -4.028 0.104 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.265 -3.289 -0.340 1.00 0.00 H new ATOM 0 HD21 LEU A 52 2.838 -5.975 -0.860 1.00 0.00 H new ATOM 0 HD22 LEU A 52 2.720 -4.580 -1.960 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.272 -6.156 -2.576 1.00 0.00 H new ATOM 830 N THR A 53 6.211 -1.115 -3.458 1.00 0.00 N ATOM 831 CA THR A 53 7.088 -0.289 -4.263 1.00 0.00 C ATOM 832 C THR A 53 8.322 0.125 -3.464 1.00 0.00 C ATOM 833 O THR A 53 8.415 -0.133 -2.257 1.00 0.00 O ATOM 834 CB THR A 53 6.336 0.965 -4.766 1.00 0.00 C ATOM 835 OG1 THR A 53 7.126 1.683 -5.723 1.00 0.00 O ATOM 836 CG2 THR A 53 5.983 1.882 -3.605 1.00 0.00 C ATOM 0 H THR A 53 5.936 -0.700 -2.568 1.00 0.00 H new ATOM 0 HA THR A 53 7.412 -0.874 -5.124 1.00 0.00 H new ATOM 0 HB THR A 53 5.417 0.631 -5.247 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.631 2.471 -6.030 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.455 2.758 -3.981 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.345 1.348 -2.901 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.896 2.198 -3.100 1.00 0.00 H new ATOM 844 N ILE A 54 9.262 0.761 -4.146 1.00 0.00 N ATOM 845 CA ILE A 54 10.482 1.239 -3.526 1.00 0.00 C ATOM 846 C ILE A 54 10.252 2.615 -2.915 1.00 0.00 C ATOM 847 O ILE A 54 9.985 3.593 -3.619 1.00 0.00 O ATOM 848 CB ILE A 54 11.645 1.283 -4.559 1.00 0.00 C ATOM 849 CG1 ILE A 54 12.345 -0.067 -4.624 1.00 0.00 C ATOM 850 CG2 ILE A 54 12.657 2.376 -4.244 1.00 0.00 C ATOM 851 CD1 ILE A 54 13.250 -0.221 -5.823 1.00 0.00 C ATOM 0 H ILE A 54 9.198 0.959 -5.145 1.00 0.00 H new ATOM 0 HA ILE A 54 10.764 0.547 -2.732 1.00 0.00 H new ATOM 0 HB ILE A 54 11.203 1.514 -5.528 1.00 0.00 H new ATOM 0 HG12 ILE A 54 12.932 -0.207 -3.716 1.00 0.00 H new ATOM 0 HG13 ILE A 54 11.593 -0.856 -4.643 1.00 0.00 H new ATOM 0 HG21 ILE A 54 13.449 2.366 -4.993 1.00 0.00 H new ATOM 0 HG22 ILE A 54 12.160 3.346 -4.254 1.00 0.00 H new ATOM 0 HG23 ILE A 54 13.088 2.200 -3.258 1.00 0.00 H new ATOM 0 HD11 ILE A 54 13.715 -1.207 -5.804 1.00 0.00 H new ATOM 0 HD12 ILE A 54 12.665 -0.113 -6.736 1.00 0.00 H new ATOM 0 HD13 ILE A 54 14.024 0.546 -5.795 1.00 0.00 H new ATOM 863 N CYS A 55 10.308 2.668 -1.591 1.00 0.00 N ATOM 864 CA CYS A 55 10.235 3.930 -0.882 1.00 0.00 C ATOM 865 C CYS A 55 11.594 4.615 -0.977 1.00 0.00 C ATOM 866 O CYS A 55 12.521 4.040 -1.542 1.00 0.00 O ATOM 867 CB CYS A 55 9.833 3.708 0.585 1.00 0.00 C ATOM 868 SG CYS A 55 11.186 3.196 1.681 1.00 0.00 S ATOM 0 H CYS A 55 10.404 1.850 -0.990 1.00 0.00 H new ATOM 0 HA CYS A 55 9.472 4.565 -1.334 1.00 0.00 H new ATOM 0 HB2 CYS A 55 9.402 4.631 0.972 1.00 0.00 H new ATOM 0 HB3 CYS A 55 9.050 2.951 0.621 1.00 0.00 H new ATOM 873 N GLU A 56 11.739 5.806 -0.437 1.00 0.00 N ATOM 874 CA GLU A 56 13.023 6.489 -0.496 1.00 0.00 C ATOM 875 C GLU A 56 14.075 5.739 0.325 1.00 0.00 C ATOM 876 O GLU A 56 15.255 5.734 -0.022 1.00 0.00 O ATOM 877 CB GLU A 56 12.873 7.928 -0.014 1.00 0.00 C ATOM 878 CG GLU A 56 12.321 8.058 1.393 1.00 0.00 C ATOM 879 CD GLU A 56 11.939 9.480 1.723 1.00 0.00 C ATOM 880 OE1 GLU A 56 12.843 10.290 2.021 1.00 0.00 O ATOM 881 OE2 GLU A 56 10.733 9.801 1.679 1.00 0.00 O ATOM 0 H GLU A 56 10.999 6.319 0.042 1.00 0.00 H new ATOM 0 HA GLU A 56 13.363 6.507 -1.531 1.00 0.00 H new ATOM 0 HB2 GLU A 56 13.846 8.417 -0.057 1.00 0.00 H new ATOM 0 HB3 GLU A 56 12.217 8.463 -0.701 1.00 0.00 H new ATOM 0 HG2 GLU A 56 11.448 7.414 1.501 1.00 0.00 H new ATOM 0 HG3 GLU A 56 13.065 7.708 2.108 1.00 0.00 H new ATOM 888 N ASP A 57 13.641 5.080 1.395 1.00 0.00 N ATOM 889 CA ASP A 57 14.550 4.265 2.194 1.00 0.00 C ATOM 890 C ASP A 57 14.943 3.019 1.406 1.00 0.00 C ATOM 891 O ASP A 57 16.085 2.563 1.469 1.00 0.00 O ATOM 892 CB ASP A 57 13.910 3.866 3.523 1.00 0.00 C ATOM 893 CG ASP A 57 14.920 3.330 4.516 1.00 0.00 C ATOM 894 OD1 ASP A 57 15.192 2.112 4.504 1.00 0.00 O ATOM 895 OD2 ASP A 57 15.449 4.128 5.318 1.00 0.00 O ATOM 0 H ASP A 57 12.676 5.093 1.726 1.00 0.00 H new ATOM 0 HA ASP A 57 15.440 4.854 2.415 1.00 0.00 H new ATOM 0 HB2 ASP A 57 13.406 4.731 3.954 1.00 0.00 H new ATOM 0 HB3 ASP A 57 13.147 3.109 3.342 1.00 0.00 H new ATOM 900 N CYS A 58 13.988 2.487 0.643 1.00 0.00 N ATOM 901 CA CYS A 58 14.275 1.402 -0.289 1.00 0.00 C ATOM 902 C CYS A 58 15.302 1.885 -1.308 1.00 0.00 C ATOM 903 O CYS A 58 16.325 1.250 -1.540 1.00 0.00 O ATOM 904 CB CYS A 58 13.017 0.972 -1.046 1.00 0.00 C ATOM 905 SG CYS A 58 11.819 -0.030 -0.134 1.00 0.00 S ATOM 0 H CYS A 58 13.014 2.790 0.653 1.00 0.00 H new ATOM 0 HA CYS A 58 14.652 0.553 0.282 1.00 0.00 H new ATOM 0 HB2 CYS A 58 12.510 1.870 -1.400 1.00 0.00 H new ATOM 0 HB3 CYS A 58 13.326 0.412 -1.929 1.00 0.00 H new ATOM 910 N GLN A 59 14.991 3.034 -1.897 1.00 0.00 N ATOM 911 CA GLN A 59 15.857 3.725 -2.845 1.00 0.00 C ATOM 912 C GLN A 59 17.265 3.892 -2.292 1.00 0.00 C ATOM 913 O GLN A 59 18.243 3.834 -3.036 1.00 0.00 O ATOM 914 CB GLN A 59 15.263 5.109 -3.140 1.00 0.00 C ATOM 915 CG GLN A 59 16.040 5.912 -4.165 1.00 0.00 C ATOM 916 CD GLN A 59 15.946 5.302 -5.535 1.00 0.00 C ATOM 917 OE1 GLN A 59 15.066 5.641 -6.328 1.00 0.00 O ATOM 918 NE2 GLN A 59 16.840 4.384 -5.819 1.00 0.00 N ATOM 0 H GLN A 59 14.112 3.521 -1.725 1.00 0.00 H new ATOM 0 HA GLN A 59 15.919 3.129 -3.756 1.00 0.00 H new ATOM 0 HB2 GLN A 59 14.239 4.985 -3.492 1.00 0.00 H new ATOM 0 HB3 GLN A 59 15.214 5.677 -2.211 1.00 0.00 H new ATOM 0 HG2 GLN A 59 15.658 6.932 -4.194 1.00 0.00 H new ATOM 0 HG3 GLN A 59 17.086 5.972 -3.864 1.00 0.00 H new ATOM 0 HE21 GLN A 59 17.551 4.135 -5.132 1.00 0.00 H new ATOM 0 HE22 GLN A 59 16.824 3.920 -6.727 1.00 0.00 H new ATOM 927 N GLU A 60 17.360 4.106 -0.995 1.00 0.00 N ATOM 928 CA GLU A 60 18.639 4.301 -0.354 1.00 0.00 C ATOM 929 C GLU A 60 19.375 2.989 -0.186 1.00 0.00 C ATOM 930 O GLU A 60 20.580 2.917 -0.394 1.00 0.00 O ATOM 931 CB GLU A 60 18.435 4.942 0.998 1.00 0.00 C ATOM 932 CG GLU A 60 19.353 6.106 1.257 1.00 0.00 C ATOM 933 CD GLU A 60 19.207 7.211 0.230 1.00 0.00 C ATOM 934 OE1 GLU A 60 18.400 8.137 0.460 1.00 0.00 O ATOM 935 OE2 GLU A 60 19.905 7.165 -0.805 1.00 0.00 O ATOM 0 H GLU A 60 16.560 4.149 -0.364 1.00 0.00 H new ATOM 0 HA GLU A 60 19.242 4.952 -0.988 1.00 0.00 H new ATOM 0 HB2 GLU A 60 17.402 5.280 1.079 1.00 0.00 H new ATOM 0 HB3 GLU A 60 18.586 4.191 1.773 1.00 0.00 H new ATOM 0 HG2 GLU A 60 19.149 6.509 2.249 1.00 0.00 H new ATOM 0 HG3 GLU A 60 20.385 5.755 1.261 1.00 0.00 H new ATOM 942 N ALA A 61 18.636 1.953 0.189 1.00 0.00 N ATOM 943 CA ALA A 61 19.194 0.619 0.303 1.00 0.00 C ATOM 944 C ALA A 61 19.712 0.207 -1.052 1.00 0.00 C ATOM 945 O ALA A 61 20.677 -0.542 -1.179 1.00 0.00 O ATOM 946 CB ALA A 61 18.147 -0.365 0.799 1.00 0.00 C ATOM 0 H ALA A 61 17.644 2.015 0.420 1.00 0.00 H new ATOM 0 HA ALA A 61 20.008 0.620 1.028 1.00 0.00 H new ATOM 0 HB1 ALA A 61 18.589 -1.358 0.876 1.00 0.00 H new ATOM 0 HB2 ALA A 61 17.787 -0.051 1.779 1.00 0.00 H new ATOM 0 HB3 ALA A 61 17.313 -0.393 0.098 1.00 0.00 H new ATOM 952 N LEU A 62 19.033 0.728 -2.058 1.00 0.00 N ATOM 953 CA LEU A 62 19.379 0.506 -3.440 1.00 0.00 C ATOM 954 C LEU A 62 20.669 1.216 -3.805 1.00 0.00 C ATOM 955 O LEU A 62 21.647 0.606 -4.234 1.00 0.00 O ATOM 956 CB LEU A 62 18.257 1.065 -4.302 1.00 0.00 C ATOM 957 CG LEU A 62 17.449 0.023 -5.031 1.00 0.00 C ATOM 958 CD1 LEU A 62 16.519 -0.716 -4.081 1.00 0.00 C ATOM 959 CD2 LEU A 62 16.680 0.646 -6.187 1.00 0.00 C ATOM 0 H LEU A 62 18.216 1.325 -1.930 1.00 0.00 H new ATOM 0 HA LEU A 62 19.516 -0.563 -3.603 1.00 0.00 H new ATOM 0 HB2 LEU A 62 17.588 1.649 -3.670 1.00 0.00 H new ATOM 0 HB3 LEU A 62 18.685 1.751 -5.033 1.00 0.00 H new ATOM 0 HG LEU A 62 18.141 -0.710 -5.447 1.00 0.00 H new ATOM 0 HD11 LEU A 62 15.949 -1.461 -4.636 1.00 0.00 H new ATOM 0 HD12 LEU A 62 17.107 -1.211 -3.308 1.00 0.00 H new ATOM 0 HD13 LEU A 62 15.834 -0.006 -3.618 1.00 0.00 H new ATOM 0 HD21 LEU A 62 16.104 -0.125 -6.698 1.00 0.00 H new ATOM 0 HD22 LEU A 62 16.004 1.410 -5.804 1.00 0.00 H new ATOM 0 HD23 LEU A 62 17.381 1.100 -6.888 1.00 0.00 H new ATOM 971 N ASP A 63 20.625 2.519 -3.644 1.00 0.00 N ATOM 972 CA ASP A 63 21.741 3.402 -3.966 1.00 0.00 C ATOM 973 C ASP A 63 22.996 3.070 -3.151 1.00 0.00 C ATOM 974 O ASP A 63 24.105 3.069 -3.687 1.00 0.00 O ATOM 975 CB ASP A 63 21.321 4.858 -3.732 1.00 0.00 C ATOM 976 CG ASP A 63 22.439 5.850 -3.997 1.00 0.00 C ATOM 977 OD1 ASP A 63 23.210 6.151 -3.066 1.00 0.00 O ATOM 978 OD2 ASP A 63 22.544 6.342 -5.143 1.00 0.00 O ATOM 0 H ASP A 63 19.807 3.009 -3.282 1.00 0.00 H new ATOM 0 HA ASP A 63 21.996 3.254 -5.015 1.00 0.00 H new ATOM 0 HB2 ASP A 63 20.474 5.094 -4.376 1.00 0.00 H new ATOM 0 HB3 ASP A 63 20.980 4.971 -2.703 1.00 0.00 H new ATOM 983 N ARG A 64 22.821 2.790 -1.866 1.00 0.00 N ATOM 984 CA ARG A 64 23.945 2.462 -0.996 1.00 0.00 C ATOM 985 C ARG A 64 24.528 1.098 -1.352 1.00 0.00 C ATOM 986 O ARG A 64 25.680 0.994 -1.777 1.00 0.00 O ATOM 987 CB ARG A 64 23.510 2.477 0.476 1.00 0.00 C ATOM 988 CG ARG A 64 24.605 2.052 1.443 1.00 0.00 C ATOM 989 CD ARG A 64 25.808 2.980 1.372 1.00 0.00 C ATOM 990 NE ARG A 64 26.928 2.491 2.171 1.00 0.00 N ATOM 991 CZ ARG A 64 28.130 3.064 2.199 1.00 0.00 C ATOM 992 NH1 ARG A 64 28.360 4.171 1.503 1.00 0.00 N ATOM 993 NH2 ARG A 64 29.100 2.531 2.928 1.00 0.00 N ATOM 0 H ARG A 64 21.912 2.783 -1.402 1.00 0.00 H new ATOM 0 HA ARG A 64 24.716 3.219 -1.144 1.00 0.00 H new ATOM 0 HB2 ARG A 64 23.177 3.482 0.737 1.00 0.00 H new ATOM 0 HB3 ARG A 64 22.653 1.815 0.599 1.00 0.00 H new ATOM 0 HG2 ARG A 64 24.211 2.044 2.459 1.00 0.00 H new ATOM 0 HG3 ARG A 64 24.917 1.033 1.215 1.00 0.00 H new ATOM 0 HD2 ARG A 64 26.123 3.085 0.334 1.00 0.00 H new ATOM 0 HD3 ARG A 64 25.521 3.972 1.720 1.00 0.00 H new ATOM 0 HE ARG A 64 26.781 1.659 2.743 1.00 0.00 H new ATOM 0 HH11 ARG A 64 27.615 4.586 0.944 1.00 0.00 H new ATOM 0 HH12 ARG A 64 29.282 4.606 1.527 1.00 0.00 H new ATOM 0 HH21 ARG A 64 28.926 1.683 3.467 1.00 0.00 H new ATOM 0 HH22 ARG A 64 30.021 2.969 2.950 1.00 0.00 H new ATOM 1007 N ASN A 65 23.730 0.059 -1.186 1.00 0.00 N ATOM 1008 CA ASN A 65 24.195 -1.297 -1.421 1.00 0.00 C ATOM 1009 C ASN A 65 23.616 -1.830 -2.724 1.00 0.00 C ATOM 1010 O ASN A 65 22.399 -1.921 -2.866 1.00 0.00 O ATOM 1011 CB ASN A 65 23.804 -2.204 -0.252 1.00 0.00 C ATOM 1012 CG ASN A 65 24.476 -1.791 1.047 1.00 0.00 C ATOM 1013 OD1 ASN A 65 25.598 -1.280 1.047 1.00 0.00 O ATOM 1014 ND2 ASN A 65 23.797 -2.003 2.165 1.00 0.00 N ATOM 0 H ASN A 65 22.757 0.128 -0.889 1.00 0.00 H new ATOM 0 HA ASN A 65 25.282 -1.286 -1.500 1.00 0.00 H new ATOM 0 HB2 ASN A 65 22.722 -2.180 -0.122 1.00 0.00 H new ATOM 0 HB3 ASN A 65 24.074 -3.233 -0.487 1.00 0.00 H new ATOM 0 HD21 ASN A 65 24.201 -1.741 3.064 1.00 0.00 H new ATOM 0 HD22 ASN A 65 22.871 -2.428 2.126 1.00 0.00 H new ATOM 1021 N PRO A 66 24.478 -2.182 -3.701 1.00 0.00 N ATOM 1022 CA PRO A 66 24.045 -2.660 -5.025 1.00 0.00 C ATOM 1023 C PRO A 66 23.364 -4.031 -4.989 1.00 0.00 C ATOM 1024 O PRO A 66 23.799 -4.972 -5.650 1.00 0.00 O ATOM 1025 CB PRO A 66 25.346 -2.751 -5.834 1.00 0.00 C ATOM 1026 CG PRO A 66 26.372 -2.022 -5.037 1.00 0.00 C ATOM 1027 CD PRO A 66 25.945 -2.123 -3.605 1.00 0.00 C ATOM 0 HA PRO A 66 23.300 -1.986 -5.448 1.00 0.00 H new ATOM 0 HB2 PRO A 66 25.638 -3.790 -5.990 1.00 0.00 H new ATOM 0 HB3 PRO A 66 25.225 -2.302 -6.820 1.00 0.00 H new ATOM 0 HG2 PRO A 66 27.359 -2.461 -5.180 1.00 0.00 H new ATOM 0 HG3 PRO A 66 26.439 -0.980 -5.350 1.00 0.00 H new ATOM 0 HD2 PRO A 66 26.354 -3.011 -3.123 1.00 0.00 H new ATOM 0 HD3 PRO A 66 26.277 -1.263 -3.023 1.00 0.00 H new ATOM 1035 N HIS A 67 22.305 -4.139 -4.208 1.00 0.00 N ATOM 1036 CA HIS A 67 21.501 -5.348 -4.157 1.00 0.00 C ATOM 1037 C HIS A 67 20.050 -4.992 -4.426 1.00 0.00 C ATOM 1038 O HIS A 67 19.280 -4.704 -3.505 1.00 0.00 O ATOM 1039 CB HIS A 67 21.647 -6.061 -2.809 1.00 0.00 C ATOM 1040 CG HIS A 67 22.966 -6.753 -2.630 1.00 0.00 C ATOM 1041 ND1 HIS A 67 23.094 -8.124 -2.545 1.00 0.00 N ATOM 1042 CD2 HIS A 67 24.220 -6.254 -2.505 1.00 0.00 C ATOM 1043 CE1 HIS A 67 24.365 -8.435 -2.370 1.00 0.00 C ATOM 1044 NE2 HIS A 67 25.069 -7.320 -2.343 1.00 0.00 N ATOM 0 H HIS A 67 21.978 -3.394 -3.593 1.00 0.00 H new ATOM 0 HA HIS A 67 21.854 -6.038 -4.923 1.00 0.00 H new ATOM 0 HB2 HIS A 67 21.517 -5.333 -2.008 1.00 0.00 H new ATOM 0 HB3 HIS A 67 20.846 -6.793 -2.707 1.00 0.00 H new ATOM 0 HD2 HIS A 67 24.499 -5.211 -2.529 1.00 0.00 H new ATOM 0 HE1 HIS A 67 24.762 -9.434 -2.266 1.00 0.00 H new ATOM 0 HE2 HIS A 67 26.080 -7.260 -2.221 1.00 0.00 H new ATOM 1053 N TYR A 68 19.703 -4.985 -5.698 1.00 0.00 N ATOM 1054 CA TYR A 68 18.384 -4.584 -6.144 1.00 0.00 C ATOM 1055 C TYR A 68 17.981 -5.443 -7.335 1.00 0.00 C ATOM 1056 O TYR A 68 18.746 -6.304 -7.768 1.00 0.00 O ATOM 1057 CB TYR A 68 18.397 -3.099 -6.535 1.00 0.00 C ATOM 1058 CG TYR A 68 19.183 -2.806 -7.800 1.00 0.00 C ATOM 1059 CD1 TYR A 68 20.573 -2.784 -7.794 1.00 0.00 C ATOM 1060 CD2 TYR A 68 18.531 -2.563 -9.002 1.00 0.00 C ATOM 1061 CE1 TYR A 68 21.288 -2.531 -8.950 1.00 0.00 C ATOM 1062 CE2 TYR A 68 19.237 -2.307 -10.159 1.00 0.00 C ATOM 1063 CZ TYR A 68 20.617 -2.294 -10.129 1.00 0.00 C ATOM 1064 OH TYR A 68 21.326 -2.051 -11.287 1.00 0.00 O ATOM 0 H TYR A 68 20.331 -5.258 -6.454 1.00 0.00 H new ATOM 0 HA TYR A 68 17.662 -4.723 -5.339 1.00 0.00 H new ATOM 0 HB2 TYR A 68 17.370 -2.759 -6.669 1.00 0.00 H new ATOM 0 HB3 TYR A 68 18.819 -2.520 -5.714 1.00 0.00 H new ATOM 0 HD1 TYR A 68 21.103 -2.968 -6.871 1.00 0.00 H new ATOM 0 HD2 TYR A 68 17.451 -2.575 -9.031 1.00 0.00 H new ATOM 0 HE1 TYR A 68 22.368 -2.519 -8.928 1.00 0.00 H new ATOM 0 HE2 TYR A 68 18.713 -2.118 -11.084 1.00 0.00 H new ATOM 0 HH TYR A 68 20.702 -1.905 -12.028 1.00 0.00 H new ATOM 1074 N HIS A 69 16.795 -5.206 -7.868 1.00 0.00 N ATOM 1075 CA HIS A 69 16.329 -5.956 -9.025 1.00 0.00 C ATOM 1076 C HIS A 69 16.941 -5.401 -10.300 1.00 0.00 C ATOM 1077 O HIS A 69 16.300 -4.645 -11.037 1.00 0.00 O ATOM 1078 CB HIS A 69 14.805 -5.932 -9.111 1.00 0.00 C ATOM 1079 CG HIS A 69 14.141 -6.809 -8.097 1.00 0.00 C ATOM 1080 ND1 HIS A 69 13.194 -7.752 -8.422 1.00 0.00 N ATOM 1081 CD2 HIS A 69 14.300 -6.887 -6.755 1.00 0.00 C ATOM 1082 CE1 HIS A 69 12.802 -8.373 -7.326 1.00 0.00 C ATOM 1083 NE2 HIS A 69 13.458 -7.868 -6.299 1.00 0.00 N ATOM 0 H HIS A 69 16.140 -4.505 -7.522 1.00 0.00 H new ATOM 0 HA HIS A 69 16.647 -6.992 -8.909 1.00 0.00 H new ATOM 0 HB2 HIS A 69 14.457 -4.908 -8.979 1.00 0.00 H new ATOM 0 HB3 HIS A 69 14.499 -6.246 -10.109 1.00 0.00 H new ATOM 0 HD2 HIS A 69 14.967 -6.287 -6.154 1.00 0.00 H new ATOM 0 HE1 HIS A 69 12.067 -9.163 -7.278 1.00 0.00 H new ATOM 0 HE2 HIS A 69 13.356 -8.159 -5.327 1.00 0.00 H new ATOM 1092 N GLU A 70 18.194 -5.765 -10.538 1.00 0.00 N ATOM 1093 CA GLU A 70 18.918 -5.312 -11.713 1.00 0.00 C ATOM 1094 C GLU A 70 18.276 -5.849 -12.985 1.00 0.00 C ATOM 1095 O GLU A 70 18.286 -7.053 -13.252 1.00 0.00 O ATOM 1096 CB GLU A 70 20.397 -5.712 -11.623 1.00 0.00 C ATOM 1097 CG GLU A 70 20.630 -7.191 -11.359 1.00 0.00 C ATOM 1098 CD GLU A 70 22.084 -7.509 -11.088 1.00 0.00 C ATOM 1099 OE1 GLU A 70 22.787 -7.955 -12.020 1.00 0.00 O ATOM 1100 OE2 GLU A 70 22.530 -7.314 -9.936 1.00 0.00 O ATOM 0 H GLU A 70 18.732 -6.378 -9.926 1.00 0.00 H new ATOM 0 HA GLU A 70 18.867 -4.224 -11.751 1.00 0.00 H new ATOM 0 HB2 GLU A 70 20.893 -5.439 -12.555 1.00 0.00 H new ATOM 0 HB3 GLU A 70 20.870 -5.134 -10.829 1.00 0.00 H new ATOM 0 HG2 GLU A 70 20.028 -7.504 -10.506 1.00 0.00 H new ATOM 0 HG3 GLU A 70 20.289 -7.768 -12.218 1.00 0.00 H new ATOM 1107 N TYR A 71 17.696 -4.943 -13.754 1.00 0.00 N ATOM 1108 CA TYR A 71 17.030 -5.300 -14.995 1.00 0.00 C ATOM 1109 C TYR A 71 18.054 -5.537 -16.095 1.00 0.00 C ATOM 1110 O TYR A 71 17.823 -6.320 -17.015 1.00 0.00 O ATOM 1111 CB TYR A 71 16.042 -4.201 -15.409 1.00 0.00 C ATOM 1112 CG TYR A 71 16.667 -2.827 -15.561 1.00 0.00 C ATOM 1113 CD1 TYR A 71 17.055 -2.351 -16.808 1.00 0.00 C ATOM 1114 CD2 TYR A 71 16.867 -2.006 -14.457 1.00 0.00 C ATOM 1115 CE1 TYR A 71 17.626 -1.100 -16.949 1.00 0.00 C ATOM 1116 CE2 TYR A 71 17.435 -0.755 -14.591 1.00 0.00 C ATOM 1117 CZ TYR A 71 17.811 -0.306 -15.839 1.00 0.00 C ATOM 1118 OH TYR A 71 18.381 0.940 -15.974 1.00 0.00 O ATOM 0 H TYR A 71 17.673 -3.946 -13.538 1.00 0.00 H new ATOM 0 HA TYR A 71 16.472 -6.223 -14.836 1.00 0.00 H new ATOM 0 HB2 TYR A 71 15.578 -4.483 -16.354 1.00 0.00 H new ATOM 0 HB3 TYR A 71 15.246 -4.145 -14.667 1.00 0.00 H new ATOM 0 HD1 TYR A 71 16.908 -2.969 -17.681 1.00 0.00 H new ATOM 0 HD2 TYR A 71 16.573 -2.353 -13.477 1.00 0.00 H new ATOM 0 HE1 TYR A 71 17.926 -0.747 -17.925 1.00 0.00 H new ATOM 0 HE2 TYR A 71 17.584 -0.131 -13.722 1.00 0.00 H new ATOM 0 HH TYR A 71 18.439 1.370 -15.095 1.00 0.00 H new ATOM 1128 N HIS A 72 19.189 -4.861 -15.985 1.00 0.00 N ATOM 1129 CA HIS A 72 20.251 -4.978 -16.969 1.00 0.00 C ATOM 1130 C HIS A 72 21.564 -4.463 -16.392 1.00 0.00 C ATOM 1131 O HIS A 72 21.773 -3.257 -16.286 1.00 0.00 O ATOM 1132 CB HIS A 72 19.887 -4.201 -18.242 1.00 0.00 C ATOM 1133 CG HIS A 72 20.919 -4.280 -19.327 1.00 0.00 C ATOM 1134 ND1 HIS A 72 21.570 -3.174 -19.825 1.00 0.00 N ATOM 1135 CD2 HIS A 72 21.400 -5.338 -20.019 1.00 0.00 C ATOM 1136 CE1 HIS A 72 22.405 -3.547 -20.775 1.00 0.00 C ATOM 1137 NE2 HIS A 72 22.322 -4.856 -20.914 1.00 0.00 N ATOM 0 H HIS A 72 19.397 -4.222 -15.218 1.00 0.00 H new ATOM 0 HA HIS A 72 20.372 -6.030 -17.227 1.00 0.00 H new ATOM 0 HB2 HIS A 72 18.941 -4.581 -18.628 1.00 0.00 H new ATOM 0 HB3 HIS A 72 19.728 -3.154 -17.982 1.00 0.00 H new ATOM 0 HD2 HIS A 72 21.112 -6.371 -19.891 1.00 0.00 H new ATOM 0 HE1 HIS A 72 23.048 -2.891 -21.343 1.00 0.00 H new ATOM 0 HE2 HIS A 72 22.855 -5.418 -21.578 1.00 0.00 H new ATOM 1146 N THR A 73 22.427 -5.381 -15.994 1.00 0.00 N ATOM 1147 CA THR A 73 23.738 -5.029 -15.481 1.00 0.00 C ATOM 1148 C THR A 73 24.773 -6.044 -15.962 1.00 0.00 C ATOM 1149 O THR A 73 25.004 -7.051 -15.257 1.00 0.00 O ATOM 1150 CB THR A 73 23.742 -4.956 -13.937 1.00 0.00 C ATOM 1151 OG1 THR A 73 22.697 -4.077 -13.490 1.00 0.00 O ATOM 1152 CG2 THR A 73 25.080 -4.453 -13.413 1.00 0.00 C ATOM 1153 OXT THR A 73 25.325 -5.851 -17.066 1.00 0.00 O ATOM 0 H THR A 73 22.241 -6.384 -16.017 1.00 0.00 H new ATOM 0 HA THR A 73 23.995 -4.040 -15.861 1.00 0.00 H new ATOM 0 HB THR A 73 23.575 -5.962 -13.551 1.00 0.00 H new ATOM 0 HG1 THR A 73 22.702 -4.034 -12.511 1.00 0.00 H new ATOM 0 HG21 THR A 73 25.052 -4.412 -12.324 1.00 0.00 H new ATOM 0 HG22 THR A 73 25.873 -5.130 -13.731 1.00 0.00 H new ATOM 0 HG23 THR A 73 25.274 -3.456 -13.808 1.00 0.00 H new TER 1161 THR A 73 HETATM 1162 ZN ZN A 101 11.305 0.908 1.894 1.00 0.00 ZN