USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 458 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 50 ASN : amide:sc= -3.08 K(o=-1.7,f=-4.2) USER MOD Set 1.2: A 52 THR OG1 : rot -87:sc= 1.37 USER MOD Set 2.1: A 41 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 75 SER OG : rot 125:sc= -0.323 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= 0 X(o=0,f=-0.058) USER MOD Single : A 51 ASN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 55 THR OG1 : rot 164:sc= 0.659 USER MOD Single : A 56 ASN : amide:sc= -0.586 K(o=-0.59,f=-4.9!) USER MOD Single : A 58 HIS : no HD1:sc= -2.88 X(o=-2.9,f=-2.6!) USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 71 THR OG1 : rot 41:sc= 0.243 USER MOD Single : A 72 THR OG1 : rot 39:sc= 0.412 USER MOD Single : A 78 MET CE :methyl -114:sc= -0.8 (180deg=-3.39!) USER MOD Single : A 79 LYS NZ :NH3+ -123:sc= 0 (180deg=-0.0206) USER MOD Single : A 98 THR OG1 : rot -116:sc= -0.591 USER MOD Single : A 101 CYS SG : rot 28:sc= 0.24 USER MOD Single : A 104 THR OG1 : rot 180:sc= -0.898 USER MOD Single : A 105 ASN : amide:sc= -0.736 K(o=-0.74,f=-1.9) USER MOD Single : A 108 ASN : amide:sc= -3.92 K(o=-3.9,f=-10!) USER MOD Single : A 109 GLN : amide:sc= -0.162 X(o=-0.16,f=-0.0076) USER MOD Single : A 110 TYR OH : rot 180:sc= 0 USER MOD Single : A 112 GLN : amide:sc= -0.429 K(o=-0.43,f=-4.5!) USER MOD Single : A 114 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 84 N PRO A 34 86.465 18.382 -5.172 1.00 0.00 N ATOM 85 CA PRO A 34 85.597 17.294 -5.722 1.00 0.00 C ATOM 86 C PRO A 34 86.299 16.560 -6.874 1.00 0.00 C ATOM 87 O PRO A 34 86.801 17.181 -7.794 1.00 0.00 O ATOM 88 CB PRO A 34 84.373 18.061 -6.242 1.00 0.00 C ATOM 89 CG PRO A 34 84.393 19.333 -5.469 1.00 0.00 C ATOM 90 CD PRO A 34 85.840 19.702 -5.387 1.00 0.00 C ATOM 0 HA PRO A 34 85.352 16.529 -4.985 1.00 0.00 H new ATOM 0 HB2 PRO A 34 84.442 18.244 -7.314 1.00 0.00 H new ATOM 0 HB3 PRO A 34 83.451 17.505 -6.072 1.00 0.00 H new ATOM 0 HG2 PRO A 34 83.814 20.110 -5.968 1.00 0.00 H new ATOM 0 HG3 PRO A 34 83.961 19.201 -4.477 1.00 0.00 H new ATOM 0 HD2 PRO A 34 86.194 20.180 -6.300 1.00 0.00 H new ATOM 0 HD3 PRO A 34 86.042 20.391 -4.567 1.00 0.00 H new ATOM 98 N PHE A 35 86.338 15.247 -6.821 1.00 0.00 N ATOM 99 CA PHE A 35 86.682 14.439 -8.035 1.00 0.00 C ATOM 100 C PHE A 35 86.142 13.006 -7.896 1.00 0.00 C ATOM 101 O PHE A 35 86.856 12.036 -8.088 1.00 0.00 O ATOM 102 CB PHE A 35 88.217 14.456 -8.125 1.00 0.00 C ATOM 103 CG PHE A 35 88.923 13.930 -6.894 1.00 0.00 C ATOM 104 CD1 PHE A 35 89.211 14.814 -5.811 1.00 0.00 C ATOM 105 CD2 PHE A 35 89.305 12.554 -6.814 1.00 0.00 C ATOM 106 CE1 PHE A 35 89.879 14.328 -4.646 1.00 0.00 C ATOM 107 CE2 PHE A 35 89.973 12.066 -5.648 1.00 0.00 C ATOM 108 CZ PHE A 35 90.260 12.952 -4.564 1.00 0.00 C ATOM 0 H PHE A 35 86.145 14.699 -5.983 1.00 0.00 H new ATOM 0 HA PHE A 35 86.233 14.849 -8.940 1.00 0.00 H new ATOM 0 HB2 PHE A 35 88.525 13.863 -8.986 1.00 0.00 H new ATOM 0 HB3 PHE A 35 88.546 15.479 -8.308 1.00 0.00 H new ATOM 0 HD1 PHE A 35 88.923 15.853 -5.873 1.00 0.00 H new ATOM 0 HD2 PHE A 35 89.089 11.884 -7.633 1.00 0.00 H new ATOM 0 HE1 PHE A 35 90.096 14.999 -3.828 1.00 0.00 H new ATOM 0 HE2 PHE A 35 90.261 11.027 -5.586 1.00 0.00 H new ATOM 0 HZ PHE A 35 90.764 12.583 -3.683 1.00 0.00 H new ATOM 118 N LEU A 36 84.873 12.878 -7.570 1.00 0.00 N ATOM 119 CA LEU A 36 84.268 11.528 -7.346 1.00 0.00 C ATOM 120 C LEU A 36 82.746 11.595 -7.505 1.00 0.00 C ATOM 121 O LEU A 36 82.070 12.249 -6.731 1.00 0.00 O ATOM 122 CB LEU A 36 84.643 11.163 -5.910 1.00 0.00 C ATOM 123 CG LEU A 36 84.291 9.698 -5.642 1.00 0.00 C ATOM 124 CD1 LEU A 36 85.277 8.791 -6.381 1.00 0.00 C ATOM 125 CD2 LEU A 36 84.372 9.422 -4.140 1.00 0.00 C ATOM 0 H LEU A 36 84.229 13.660 -7.450 1.00 0.00 H new ATOM 0 HA LEU A 36 84.627 10.789 -8.063 1.00 0.00 H new ATOM 0 HB2 LEU A 36 85.709 11.326 -5.749 1.00 0.00 H new ATOM 0 HB3 LEU A 36 84.113 11.809 -5.210 1.00 0.00 H new ATOM 0 HG LEU A 36 83.280 9.497 -5.995 1.00 0.00 H new ATOM 0 HD11 LEU A 36 85.026 7.748 -6.190 1.00 0.00 H new ATOM 0 HD12 LEU A 36 85.220 8.987 -7.452 1.00 0.00 H new ATOM 0 HD13 LEU A 36 86.289 8.991 -6.029 1.00 0.00 H new ATOM 0 HD21 LEU A 36 84.121 8.379 -3.948 1.00 0.00 H new ATOM 0 HD22 LEU A 36 85.383 9.623 -3.787 1.00 0.00 H new ATOM 0 HD23 LEU A 36 83.669 10.067 -3.613 1.00 0.00 H new ATOM 137 N LYS A 37 82.218 10.924 -8.504 1.00 0.00 N ATOM 138 CA LYS A 37 80.735 10.871 -8.697 1.00 0.00 C ATOM 139 C LYS A 37 80.177 9.555 -8.151 1.00 0.00 C ATOM 140 O LYS A 37 80.703 8.493 -8.436 1.00 0.00 O ATOM 141 CB LYS A 37 80.536 10.948 -10.212 1.00 0.00 C ATOM 142 CG LYS A 37 79.051 11.154 -10.521 1.00 0.00 C ATOM 143 CD LYS A 37 78.865 11.366 -12.025 1.00 0.00 C ATOM 144 CE LYS A 37 79.031 10.031 -12.755 1.00 0.00 C ATOM 145 NZ LYS A 37 79.174 10.395 -14.192 1.00 0.00 N ATOM 0 H LYS A 37 82.758 10.407 -9.198 1.00 0.00 H new ATOM 0 HA LYS A 37 80.219 11.676 -8.173 1.00 0.00 H new ATOM 0 HB2 LYS A 37 81.122 11.769 -10.625 1.00 0.00 H new ATOM 0 HB3 LYS A 37 80.893 10.032 -10.684 1.00 0.00 H new ATOM 0 HG2 LYS A 37 78.477 10.288 -10.192 1.00 0.00 H new ATOM 0 HG3 LYS A 37 78.671 12.016 -9.972 1.00 0.00 H new ATOM 0 HD2 LYS A 37 77.877 11.781 -12.225 1.00 0.00 H new ATOM 0 HD3 LYS A 37 79.594 12.087 -12.394 1.00 0.00 H new ATOM 0 HE2 LYS A 37 79.906 9.490 -12.395 1.00 0.00 H new ATOM 0 HE3 LYS A 37 78.169 9.384 -12.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 79.292 9.531 -14.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 78.323 10.903 -14.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 80.007 11.006 -14.314 1.00 0.00 H new ATOM 159 N CYS A 38 79.121 9.625 -7.372 1.00 0.00 N ATOM 160 CA CYS A 38 78.514 8.386 -6.782 1.00 0.00 C ATOM 161 C CYS A 38 77.082 8.222 -7.300 1.00 0.00 C ATOM 162 O CYS A 38 76.359 9.195 -7.426 1.00 0.00 O ATOM 163 CB CYS A 38 78.484 8.599 -5.260 1.00 0.00 C ATOM 164 SG CYS A 38 80.149 8.886 -4.597 1.00 0.00 S ATOM 0 H CYS A 38 78.650 10.494 -7.118 1.00 0.00 H new ATOM 0 HA CYS A 38 79.084 7.497 -7.050 1.00 0.00 H new ATOM 0 HB2 CYS A 38 77.845 9.450 -5.023 1.00 0.00 H new ATOM 0 HB3 CYS A 38 78.044 7.726 -4.778 1.00 0.00 H new ATOM 169 N TYR A 39 76.679 7.008 -7.599 1.00 0.00 N ATOM 170 CA TYR A 39 75.266 6.761 -8.044 1.00 0.00 C ATOM 171 C TYR A 39 74.342 6.670 -6.825 1.00 0.00 C ATOM 172 O TYR A 39 74.716 6.123 -5.802 1.00 0.00 O ATOM 173 CB TYR A 39 75.296 5.430 -8.800 1.00 0.00 C ATOM 174 CG TYR A 39 73.966 5.044 -9.402 1.00 0.00 C ATOM 175 CD1 TYR A 39 73.626 5.470 -10.724 1.00 0.00 C ATOM 176 CD2 TYR A 39 73.042 4.260 -8.645 1.00 0.00 C ATOM 177 CE1 TYR A 39 72.364 5.108 -11.289 1.00 0.00 C ATOM 178 CE2 TYR A 39 71.780 3.899 -9.209 1.00 0.00 C ATOM 179 CZ TYR A 39 71.441 4.322 -10.531 1.00 0.00 C ATOM 180 OH TYR A 39 70.223 3.973 -11.077 1.00 0.00 O ATOM 0 H TYR A 39 77.268 6.176 -7.554 1.00 0.00 H new ATOM 0 HA TYR A 39 74.889 7.567 -8.674 1.00 0.00 H new ATOM 0 HB2 TYR A 39 76.041 5.490 -9.594 1.00 0.00 H new ATOM 0 HB3 TYR A 39 75.619 4.643 -8.119 1.00 0.00 H new ATOM 0 HD1 TYR A 39 74.323 6.065 -11.296 1.00 0.00 H new ATOM 0 HD2 TYR A 39 73.298 3.940 -7.646 1.00 0.00 H new ATOM 0 HE1 TYR A 39 72.108 5.428 -12.288 1.00 0.00 H new ATOM 0 HE2 TYR A 39 71.082 3.306 -8.636 1.00 0.00 H new ATOM 0 HH TYR A 39 69.716 3.438 -10.431 1.00 0.00 H new ATOM 190 N CYS A 40 73.143 7.201 -6.937 1.00 0.00 N ATOM 191 CA CYS A 40 72.195 7.210 -5.773 1.00 0.00 C ATOM 192 C CYS A 40 70.983 6.312 -6.057 1.00 0.00 C ATOM 193 O CYS A 40 70.435 6.330 -7.146 1.00 0.00 O ATOM 194 CB CYS A 40 71.778 8.684 -5.571 1.00 0.00 C ATOM 195 SG CYS A 40 70.934 9.359 -7.035 1.00 0.00 S ATOM 0 H CYS A 40 72.780 7.630 -7.788 1.00 0.00 H new ATOM 0 HA CYS A 40 72.661 6.815 -4.870 1.00 0.00 H new ATOM 0 HB2 CYS A 40 71.119 8.759 -4.706 1.00 0.00 H new ATOM 0 HB3 CYS A 40 72.661 9.284 -5.353 1.00 0.00 H new ATOM 200 N SER A 41 70.572 5.533 -5.081 1.00 0.00 N ATOM 201 CA SER A 41 69.361 4.670 -5.241 1.00 0.00 C ATOM 202 C SER A 41 68.336 4.998 -4.152 1.00 0.00 C ATOM 203 O SER A 41 68.698 5.276 -3.021 1.00 0.00 O ATOM 204 CB SER A 41 69.873 3.238 -5.079 1.00 0.00 C ATOM 205 OG SER A 41 70.872 2.983 -6.057 1.00 0.00 O ATOM 0 H SER A 41 71.031 5.460 -4.173 1.00 0.00 H new ATOM 0 HA SER A 41 68.868 4.821 -6.201 1.00 0.00 H new ATOM 0 HB2 SER A 41 70.283 3.097 -4.079 1.00 0.00 H new ATOM 0 HB3 SER A 41 69.051 2.531 -5.189 1.00 0.00 H new ATOM 0 HG SER A 41 71.203 2.066 -5.955 1.00 0.00 H new ATOM 211 N GLY A 42 67.066 4.967 -4.491 1.00 0.00 N ATOM 212 CA GLY A 42 65.995 5.263 -3.492 1.00 0.00 C ATOM 213 C GLY A 42 65.969 6.764 -3.195 1.00 0.00 C ATOM 214 O GLY A 42 65.027 7.452 -3.548 1.00 0.00 O ATOM 0 H GLY A 42 66.727 4.747 -5.427 1.00 0.00 H new ATOM 0 HA2 GLY A 42 65.027 4.941 -3.876 1.00 0.00 H new ATOM 0 HA3 GLY A 42 66.176 4.704 -2.574 1.00 0.00 H new ATOM 218 N HIS A 43 67.000 7.270 -2.550 1.00 0.00 N ATOM 219 CA HIS A 43 67.031 8.712 -2.158 1.00 0.00 C ATOM 220 C HIS A 43 68.156 9.447 -2.894 1.00 0.00 C ATOM 221 O HIS A 43 69.301 9.034 -2.855 1.00 0.00 O ATOM 222 CB HIS A 43 67.295 8.705 -0.653 1.00 0.00 C ATOM 223 CG HIS A 43 66.190 8.071 0.148 1.00 0.00 C ATOM 224 ND1 HIS A 43 66.193 6.722 0.470 1.00 0.00 N ATOM 225 CD2 HIS A 43 65.042 8.586 0.699 1.00 0.00 C ATOM 226 CE1 HIS A 43 65.080 6.473 1.183 1.00 0.00 C ATOM 227 NE2 HIS A 43 64.342 7.575 1.352 1.00 0.00 N ATOM 0 H HIS A 43 67.826 6.736 -2.279 1.00 0.00 H new ATOM 0 HA HIS A 43 66.103 9.225 -2.412 1.00 0.00 H new ATOM 0 HB2 HIS A 43 68.226 8.172 -0.458 1.00 0.00 H new ATOM 0 HB3 HIS A 43 67.437 9.731 -0.312 1.00 0.00 H new ATOM 0 HD2 HIS A 43 64.730 9.618 0.635 1.00 0.00 H new ATOM 0 HE1 HIS A 43 64.815 5.501 1.572 1.00 0.00 H new ATOM 0 HE2 HIS A 43 63.457 7.657 1.852 1.00 0.00 H new ATOM 235 N CYS A 44 67.826 10.529 -3.563 1.00 0.00 N ATOM 236 CA CYS A 44 68.866 11.385 -4.214 1.00 0.00 C ATOM 237 C CYS A 44 68.525 12.869 -3.979 1.00 0.00 C ATOM 238 O CYS A 44 67.372 13.239 -4.115 1.00 0.00 O ATOM 239 CB CYS A 44 68.783 11.034 -5.708 1.00 0.00 C ATOM 240 SG CYS A 44 70.404 11.234 -6.490 1.00 0.00 S ATOM 0 H CYS A 44 66.868 10.857 -3.686 1.00 0.00 H new ATOM 0 HA CYS A 44 69.867 11.217 -3.817 1.00 0.00 H new ATOM 0 HB2 CYS A 44 68.437 10.007 -5.829 1.00 0.00 H new ATOM 0 HB3 CYS A 44 68.052 11.676 -6.200 1.00 0.00 H new ATOM 245 N PRO A 45 69.515 13.689 -3.635 1.00 0.00 N ATOM 246 CA PRO A 45 69.223 15.090 -3.196 1.00 0.00 C ATOM 247 C PRO A 45 68.517 15.885 -4.307 1.00 0.00 C ATOM 248 O PRO A 45 68.689 15.607 -5.480 1.00 0.00 O ATOM 249 CB PRO A 45 70.604 15.684 -2.886 1.00 0.00 C ATOM 250 CG PRO A 45 71.587 14.784 -3.560 1.00 0.00 C ATOM 251 CD PRO A 45 70.966 13.419 -3.619 1.00 0.00 C ATOM 0 HA PRO A 45 68.552 15.124 -2.337 1.00 0.00 H new ATOM 0 HB2 PRO A 45 70.685 16.704 -3.261 1.00 0.00 H new ATOM 0 HB3 PRO A 45 70.782 15.724 -1.811 1.00 0.00 H new ATOM 0 HG2 PRO A 45 71.817 15.146 -4.562 1.00 0.00 H new ATOM 0 HG3 PRO A 45 72.526 14.757 -3.007 1.00 0.00 H new ATOM 0 HD2 PRO A 45 71.281 12.875 -4.510 1.00 0.00 H new ATOM 0 HD3 PRO A 45 71.250 12.813 -2.758 1.00 0.00 H new ATOM 259 N ASP A 46 67.732 16.871 -3.932 1.00 0.00 N ATOM 260 CA ASP A 46 66.878 17.610 -4.931 1.00 0.00 C ATOM 261 C ASP A 46 67.737 18.280 -6.013 1.00 0.00 C ATOM 262 O ASP A 46 67.286 18.472 -7.129 1.00 0.00 O ATOM 263 CB ASP A 46 66.120 18.673 -4.129 1.00 0.00 C ATOM 264 CG ASP A 46 65.149 17.993 -3.161 1.00 0.00 C ATOM 265 OD1 ASP A 46 64.472 17.069 -3.583 1.00 0.00 O ATOM 266 OD2 ASP A 46 65.098 18.408 -2.015 1.00 0.00 O ATOM 0 H ASP A 46 67.644 17.200 -2.971 1.00 0.00 H new ATOM 0 HA ASP A 46 66.203 16.926 -5.446 1.00 0.00 H new ATOM 0 HB2 ASP A 46 66.823 19.296 -3.576 1.00 0.00 H new ATOM 0 HB3 ASP A 46 65.574 19.331 -4.805 1.00 0.00 H new ATOM 271 N ASP A 47 68.962 18.633 -5.688 1.00 0.00 N ATOM 272 CA ASP A 47 69.849 19.331 -6.677 1.00 0.00 C ATOM 273 C ASP A 47 70.711 18.334 -7.475 1.00 0.00 C ATOM 274 O ASP A 47 71.660 18.732 -8.128 1.00 0.00 O ATOM 275 CB ASP A 47 70.726 20.286 -5.844 1.00 0.00 C ATOM 276 CG ASP A 47 71.592 19.515 -4.836 1.00 0.00 C ATOM 277 OD1 ASP A 47 72.417 18.729 -5.274 1.00 0.00 O ATOM 278 OD2 ASP A 47 71.413 19.724 -3.648 1.00 0.00 O ATOM 0 H ASP A 47 69.386 18.466 -4.776 1.00 0.00 H new ATOM 0 HA ASP A 47 69.262 19.869 -7.421 1.00 0.00 H new ATOM 0 HB2 ASP A 47 71.367 20.866 -6.508 1.00 0.00 H new ATOM 0 HB3 ASP A 47 70.091 20.996 -5.313 1.00 0.00 H new ATOM 283 N ALA A 48 70.389 17.056 -7.433 1.00 0.00 N ATOM 284 CA ALA A 48 71.275 16.023 -8.062 1.00 0.00 C ATOM 285 C ALA A 48 71.061 15.993 -9.578 1.00 0.00 C ATOM 286 O ALA A 48 70.062 16.484 -10.075 1.00 0.00 O ATOM 287 CB ALA A 48 70.867 14.684 -7.438 1.00 0.00 C ATOM 0 H ALA A 48 69.548 16.687 -6.988 1.00 0.00 H new ATOM 0 HA ALA A 48 72.329 16.239 -7.889 1.00 0.00 H new ATOM 0 HB1 ALA A 48 71.479 13.886 -7.857 1.00 0.00 H new ATOM 0 HB2 ALA A 48 71.014 14.726 -6.359 1.00 0.00 H new ATOM 0 HB3 ALA A 48 69.817 14.487 -7.654 1.00 0.00 H new ATOM 293 N ILE A 49 71.994 15.420 -10.304 1.00 0.00 N ATOM 294 CA ILE A 49 71.908 15.409 -11.802 1.00 0.00 C ATOM 295 C ILE A 49 71.977 13.957 -12.293 1.00 0.00 C ATOM 296 O ILE A 49 72.776 13.183 -11.807 1.00 0.00 O ATOM 297 CB ILE A 49 73.115 16.228 -12.305 1.00 0.00 C ATOM 298 CG1 ILE A 49 73.069 17.655 -11.736 1.00 0.00 C ATOM 299 CG2 ILE A 49 73.091 16.319 -13.837 1.00 0.00 C ATOM 300 CD1 ILE A 49 74.421 18.339 -11.952 1.00 0.00 C ATOM 0 H ILE A 49 72.817 14.956 -9.920 1.00 0.00 H new ATOM 0 HA ILE A 49 70.977 15.838 -12.173 1.00 0.00 H new ATOM 0 HB ILE A 49 74.024 15.726 -11.973 1.00 0.00 H new ATOM 0 HG12 ILE A 49 72.279 18.226 -12.224 1.00 0.00 H new ATOM 0 HG13 ILE A 49 72.831 17.626 -10.673 1.00 0.00 H new ATOM 0 HG21 ILE A 49 73.947 16.899 -14.180 1.00 0.00 H new ATOM 0 HG22 ILE A 49 73.138 15.316 -14.262 1.00 0.00 H new ATOM 0 HG23 ILE A 49 72.170 16.806 -14.158 1.00 0.00 H new ATOM 0 HD11 ILE A 49 74.386 19.351 -11.548 1.00 0.00 H new ATOM 0 HD12 ILE A 49 75.201 17.772 -11.444 1.00 0.00 H new ATOM 0 HD13 ILE A 49 74.641 18.382 -13.019 1.00 0.00 H new ATOM 312 N ASN A 50 71.132 13.598 -13.247 1.00 0.00 N ATOM 313 CA ASN A 50 71.031 12.185 -13.776 1.00 0.00 C ATOM 314 C ASN A 50 71.195 11.107 -12.681 1.00 0.00 C ATOM 315 O ASN A 50 71.873 10.115 -12.868 1.00 0.00 O ATOM 316 CB ASN A 50 72.107 12.061 -14.874 1.00 0.00 C ATOM 317 CG ASN A 50 73.518 12.218 -14.299 1.00 0.00 C ATOM 318 OD1 ASN A 50 73.980 11.374 -13.556 1.00 0.00 O ATOM 319 ND2 ASN A 50 74.230 13.264 -14.620 1.00 0.00 N ATOM 0 H ASN A 50 70.487 14.249 -13.695 1.00 0.00 H new ATOM 0 HA ASN A 50 70.032 12.006 -14.174 1.00 0.00 H new ATOM 0 HB2 ASN A 50 72.018 11.091 -15.363 1.00 0.00 H new ATOM 0 HB3 ASN A 50 71.938 12.820 -15.638 1.00 0.00 H new ATOM 0 HD21 ASN A 50 75.173 13.373 -14.247 1.00 0.00 H new ATOM 0 HD22 ASN A 50 73.843 13.973 -15.243 1.00 0.00 H new ATOM 326 N ASN A 51 70.565 11.315 -11.539 1.00 0.00 N ATOM 327 CA ASN A 51 70.659 10.354 -10.380 1.00 0.00 C ATOM 328 C ASN A 51 72.123 10.105 -9.973 1.00 0.00 C ATOM 329 O ASN A 51 72.521 8.979 -9.718 1.00 0.00 O ATOM 330 CB ASN A 51 69.979 9.055 -10.843 1.00 0.00 C ATOM 331 CG ASN A 51 68.493 9.313 -11.096 1.00 0.00 C ATOM 332 OD1 ASN A 51 67.861 10.056 -10.372 1.00 0.00 O ATOM 333 ND2 ASN A 51 67.903 8.728 -12.102 1.00 0.00 N ATOM 0 H ASN A 51 69.977 12.129 -11.359 1.00 0.00 H new ATOM 0 HA ASN A 51 70.169 10.760 -9.495 1.00 0.00 H new ATOM 0 HB2 ASN A 51 70.454 8.689 -11.753 1.00 0.00 H new ATOM 0 HB3 ASN A 51 70.100 8.280 -10.086 1.00 0.00 H new ATOM 0 HD21 ASN A 51 66.913 8.895 -12.280 1.00 0.00 H new ATOM 0 HD22 ASN A 51 68.432 8.104 -12.711 1.00 0.00 H new ATOM 340 N THR A 52 72.918 11.151 -9.914 1.00 0.00 N ATOM 341 CA THR A 52 74.297 11.035 -9.339 1.00 0.00 C ATOM 342 C THR A 52 74.620 12.263 -8.483 1.00 0.00 C ATOM 343 O THR A 52 73.973 13.292 -8.600 1.00 0.00 O ATOM 344 CB THR A 52 75.243 10.968 -10.542 1.00 0.00 C ATOM 345 OG1 THR A 52 75.042 12.107 -11.366 1.00 0.00 O ATOM 346 CG2 THR A 52 74.974 9.694 -11.349 1.00 0.00 C ATOM 0 H THR A 52 72.668 12.084 -10.242 1.00 0.00 H new ATOM 0 HA THR A 52 74.393 10.158 -8.699 1.00 0.00 H new ATOM 0 HB THR A 52 76.274 10.952 -10.187 1.00 0.00 H new ATOM 0 HG1 THR A 52 74.323 11.925 -12.006 1.00 0.00 H new ATOM 0 HG21 THR A 52 75.651 9.654 -12.202 1.00 0.00 H new ATOM 0 HG22 THR A 52 75.136 8.821 -10.716 1.00 0.00 H new ATOM 0 HG23 THR A 52 73.943 9.699 -11.703 1.00 0.00 H new ATOM 354 N CYS A 53 75.617 12.154 -7.631 1.00 0.00 N ATOM 355 CA CYS A 53 76.023 13.308 -6.766 1.00 0.00 C ATOM 356 C CYS A 53 77.552 13.431 -6.712 1.00 0.00 C ATOM 357 O CYS A 53 78.263 12.486 -7.002 1.00 0.00 O ATOM 358 CB CYS A 53 75.427 13.033 -5.371 1.00 0.00 C ATOM 359 SG CYS A 53 76.024 11.458 -4.679 1.00 0.00 S ATOM 0 H CYS A 53 76.170 11.307 -7.499 1.00 0.00 H new ATOM 0 HA CYS A 53 75.654 14.254 -7.161 1.00 0.00 H new ATOM 0 HB2 CYS A 53 75.689 13.849 -4.697 1.00 0.00 H new ATOM 0 HB3 CYS A 53 74.339 13.011 -5.438 1.00 0.00 H new ATOM 364 N ILE A 54 78.042 14.589 -6.338 1.00 0.00 N ATOM 365 CA ILE A 54 79.517 14.853 -6.357 1.00 0.00 C ATOM 366 C ILE A 54 80.029 14.948 -4.913 1.00 0.00 C ATOM 367 O ILE A 54 79.440 15.624 -4.089 1.00 0.00 O ATOM 368 CB ILE A 54 79.680 16.197 -7.101 1.00 0.00 C ATOM 369 CG1 ILE A 54 79.126 16.085 -8.529 1.00 0.00 C ATOM 370 CG2 ILE A 54 81.162 16.588 -7.188 1.00 0.00 C ATOM 371 CD1 ILE A 54 78.960 17.485 -9.126 1.00 0.00 C ATOM 0 H ILE A 54 77.475 15.373 -6.016 1.00 0.00 H new ATOM 0 HA ILE A 54 80.086 14.064 -6.849 1.00 0.00 H new ATOM 0 HB ILE A 54 79.130 16.956 -6.544 1.00 0.00 H new ATOM 0 HG12 ILE A 54 79.801 15.493 -9.147 1.00 0.00 H new ATOM 0 HG13 ILE A 54 78.167 15.567 -8.518 1.00 0.00 H new ATOM 0 HG21 ILE A 54 81.258 17.537 -7.715 1.00 0.00 H new ATOM 0 HG22 ILE A 54 81.571 16.688 -6.183 1.00 0.00 H new ATOM 0 HG23 ILE A 54 81.711 15.816 -7.728 1.00 0.00 H new ATOM 0 HD11 ILE A 54 78.567 17.404 -10.139 1.00 0.00 H new ATOM 0 HD12 ILE A 54 78.268 18.062 -8.513 1.00 0.00 H new ATOM 0 HD13 ILE A 54 79.927 17.987 -9.151 1.00 0.00 H new ATOM 383 N THR A 55 81.120 14.275 -4.611 1.00 0.00 N ATOM 384 CA THR A 55 81.679 14.303 -3.220 1.00 0.00 C ATOM 385 C THR A 55 83.212 14.293 -3.243 1.00 0.00 C ATOM 386 O THR A 55 83.821 13.831 -4.191 1.00 0.00 O ATOM 387 CB THR A 55 81.126 13.044 -2.524 1.00 0.00 C ATOM 388 OG1 THR A 55 81.626 12.988 -1.196 1.00 0.00 O ATOM 389 CG2 THR A 55 81.534 11.764 -3.273 1.00 0.00 C ATOM 0 H THR A 55 81.648 13.706 -5.273 1.00 0.00 H new ATOM 0 HA THR A 55 81.390 15.211 -2.691 1.00 0.00 H new ATOM 0 HB THR A 55 80.038 13.105 -2.520 1.00 0.00 H new ATOM 0 HG1 THR A 55 81.090 12.357 -0.671 1.00 0.00 H new ATOM 0 HG21 THR A 55 81.128 10.895 -2.756 1.00 0.00 H new ATOM 0 HG22 THR A 55 81.143 11.797 -4.290 1.00 0.00 H new ATOM 0 HG23 THR A 55 82.621 11.692 -3.305 1.00 0.00 H new ATOM 397 N ASN A 56 83.828 14.804 -2.201 1.00 0.00 N ATOM 398 CA ASN A 56 85.297 14.590 -1.992 1.00 0.00 C ATOM 399 C ASN A 56 85.544 13.620 -0.828 1.00 0.00 C ATOM 400 O ASN A 56 86.555 13.705 -0.153 1.00 0.00 O ATOM 401 CB ASN A 56 85.893 15.979 -1.691 1.00 0.00 C ATOM 402 CG ASN A 56 85.227 16.633 -0.467 1.00 0.00 C ATOM 403 OD1 ASN A 56 84.545 15.984 0.301 1.00 0.00 O ATOM 404 ND2 ASN A 56 85.403 17.909 -0.256 1.00 0.00 N ATOM 0 H ASN A 56 83.372 15.364 -1.481 1.00 0.00 H new ATOM 0 HA ASN A 56 85.764 14.145 -2.871 1.00 0.00 H new ATOM 0 HB2 ASN A 56 86.964 15.884 -1.515 1.00 0.00 H new ATOM 0 HB3 ASN A 56 85.769 16.624 -2.561 1.00 0.00 H new ATOM 0 HD21 ASN A 56 84.969 18.357 0.551 1.00 0.00 H new ATOM 0 HD22 ASN A 56 85.975 18.458 -0.898 1.00 0.00 H new ATOM 411 N GLY A 57 84.624 12.707 -0.591 1.00 0.00 N ATOM 412 CA GLY A 57 84.813 11.675 0.477 1.00 0.00 C ATOM 413 C GLY A 57 84.784 10.281 -0.155 1.00 0.00 C ATOM 414 O GLY A 57 85.750 9.850 -0.758 1.00 0.00 O ATOM 0 H GLY A 57 83.743 12.636 -1.100 1.00 0.00 H new ATOM 0 HA2 GLY A 57 85.762 11.835 0.989 1.00 0.00 H new ATOM 0 HA3 GLY A 57 84.027 11.763 1.227 1.00 0.00 H new ATOM 418 N HIS A 58 83.678 9.581 -0.018 1.00 0.00 N ATOM 419 CA HIS A 58 83.533 8.234 -0.654 1.00 0.00 C ATOM 420 C HIS A 58 82.113 8.071 -1.199 1.00 0.00 C ATOM 421 O HIS A 58 81.244 8.881 -0.928 1.00 0.00 O ATOM 422 CB HIS A 58 83.780 7.202 0.455 1.00 0.00 C ATOM 423 CG HIS A 58 85.093 7.353 1.180 1.00 0.00 C ATOM 424 ND1 HIS A 58 86.114 6.425 1.054 1.00 0.00 N ATOM 425 CD2 HIS A 58 85.561 8.308 2.049 1.00 0.00 C ATOM 426 CE1 HIS A 58 87.134 6.836 1.827 1.00 0.00 C ATOM 427 NE2 HIS A 58 86.851 7.979 2.457 1.00 0.00 N ATOM 0 H HIS A 58 82.864 9.891 0.513 1.00 0.00 H new ATOM 0 HA HIS A 58 84.233 8.108 -1.480 1.00 0.00 H new ATOM 0 HB2 HIS A 58 82.970 7.270 1.182 1.00 0.00 H new ATOM 0 HB3 HIS A 58 83.735 6.204 0.019 1.00 0.00 H new ATOM 0 HD2 HIS A 58 85.012 9.182 2.368 1.00 0.00 H new ATOM 0 HE1 HIS A 58 88.070 6.306 1.927 1.00 0.00 H new ATOM 0 HE2 HIS A 58 87.450 8.499 3.098 1.00 0.00 H new ATOM 435 N CYS A 59 81.881 7.033 -1.966 1.00 0.00 N ATOM 436 CA CYS A 59 80.481 6.618 -2.292 1.00 0.00 C ATOM 437 C CYS A 59 80.039 5.567 -1.276 1.00 0.00 C ATOM 438 O CYS A 59 80.817 4.699 -0.916 1.00 0.00 O ATOM 439 CB CYS A 59 80.521 5.995 -3.699 1.00 0.00 C ATOM 440 SG CYS A 59 81.145 7.170 -4.933 1.00 0.00 S ATOM 0 H CYS A 59 82.608 6.451 -2.383 1.00 0.00 H new ATOM 0 HA CYS A 59 79.788 7.459 -2.260 1.00 0.00 H new ATOM 0 HB2 CYS A 59 81.155 5.108 -3.687 1.00 0.00 H new ATOM 0 HB3 CYS A 59 79.520 5.668 -3.981 1.00 0.00 H new ATOM 445 N PHE A 60 78.810 5.635 -0.812 1.00 0.00 N ATOM 446 CA PHE A 60 78.317 4.626 0.179 1.00 0.00 C ATOM 447 C PHE A 60 76.977 4.032 -0.280 1.00 0.00 C ATOM 448 O PHE A 60 76.195 4.692 -0.942 1.00 0.00 O ATOM 449 CB PHE A 60 78.198 5.377 1.523 1.00 0.00 C ATOM 450 CG PHE A 60 76.991 6.288 1.668 1.00 0.00 C ATOM 451 CD1 PHE A 60 75.771 5.762 2.199 1.00 0.00 C ATOM 452 CD2 PHE A 60 77.067 7.659 1.275 1.00 0.00 C ATOM 453 CE1 PHE A 60 74.629 6.609 2.337 1.00 0.00 C ATOM 454 CE2 PHE A 60 75.922 8.506 1.415 1.00 0.00 C ATOM 455 CZ PHE A 60 74.704 7.980 1.945 1.00 0.00 C ATOM 0 H PHE A 60 78.129 6.346 -1.078 1.00 0.00 H new ATOM 0 HA PHE A 60 78.996 3.779 0.278 1.00 0.00 H new ATOM 0 HB2 PHE A 60 78.173 4.642 2.327 1.00 0.00 H new ATOM 0 HB3 PHE A 60 79.099 5.974 1.665 1.00 0.00 H new ATOM 0 HD1 PHE A 60 75.714 4.725 2.495 1.00 0.00 H new ATOM 0 HD2 PHE A 60 77.987 8.056 0.873 1.00 0.00 H new ATOM 0 HE1 PHE A 60 73.708 6.212 2.738 1.00 0.00 H new ATOM 0 HE2 PHE A 60 75.979 9.543 1.120 1.00 0.00 H new ATOM 0 HZ PHE A 60 73.840 8.619 2.049 1.00 0.00 H new ATOM 465 N ALA A 61 76.725 2.795 0.078 1.00 0.00 N ATOM 466 CA ALA A 61 75.415 2.150 -0.244 1.00 0.00 C ATOM 467 C ALA A 61 75.102 1.080 0.801 1.00 0.00 C ATOM 468 O ALA A 61 75.973 0.330 1.204 1.00 0.00 O ATOM 469 CB ALA A 61 75.606 1.521 -1.625 1.00 0.00 C ATOM 0 H ALA A 61 77.380 2.200 0.585 1.00 0.00 H new ATOM 0 HA ALA A 61 74.586 2.858 -0.240 1.00 0.00 H new ATOM 0 HB1 ALA A 61 74.684 1.027 -1.930 1.00 0.00 H new ATOM 0 HB2 ALA A 61 75.858 2.298 -2.347 1.00 0.00 H new ATOM 0 HB3 ALA A 61 76.413 0.789 -1.583 1.00 0.00 H new ATOM 475 N ILE A 62 73.865 1.006 1.232 1.00 0.00 N ATOM 476 CA ILE A 62 73.515 0.175 2.424 1.00 0.00 C ATOM 477 C ILE A 62 72.229 -0.628 2.161 1.00 0.00 C ATOM 478 O ILE A 62 71.357 -0.193 1.430 1.00 0.00 O ATOM 479 CB ILE A 62 73.352 1.181 3.584 1.00 0.00 C ATOM 480 CG1 ILE A 62 73.066 0.430 4.889 1.00 0.00 C ATOM 481 CG2 ILE A 62 72.208 2.167 3.303 1.00 0.00 C ATOM 482 CD1 ILE A 62 73.263 1.373 6.078 1.00 0.00 C ATOM 0 H ILE A 62 73.077 1.491 0.803 1.00 0.00 H new ATOM 0 HA ILE A 62 74.279 -0.566 2.659 1.00 0.00 H new ATOM 0 HB ILE A 62 74.281 1.743 3.677 1.00 0.00 H new ATOM 0 HG12 ILE A 62 72.046 0.045 4.883 1.00 0.00 H new ATOM 0 HG13 ILE A 62 73.731 -0.429 4.979 1.00 0.00 H new ATOM 0 HG21 ILE A 62 72.115 2.864 4.136 1.00 0.00 H new ATOM 0 HG22 ILE A 62 72.421 2.721 2.389 1.00 0.00 H new ATOM 0 HG23 ILE A 62 71.274 1.617 3.185 1.00 0.00 H new ATOM 0 HD11 ILE A 62 73.059 0.837 7.005 1.00 0.00 H new ATOM 0 HD12 ILE A 62 74.290 1.737 6.088 1.00 0.00 H new ATOM 0 HD13 ILE A 62 72.580 2.218 5.989 1.00 0.00 H new ATOM 494 N ILE A 63 72.129 -1.792 2.761 1.00 0.00 N ATOM 495 CA ILE A 63 70.902 -2.638 2.623 1.00 0.00 C ATOM 496 C ILE A 63 70.457 -3.126 4.011 1.00 0.00 C ATOM 497 O ILE A 63 71.281 -3.403 4.864 1.00 0.00 O ATOM 498 CB ILE A 63 71.311 -3.805 1.698 1.00 0.00 C ATOM 499 CG1 ILE A 63 70.115 -4.735 1.465 1.00 0.00 C ATOM 500 CG2 ILE A 63 72.464 -4.618 2.307 1.00 0.00 C ATOM 501 CD1 ILE A 63 70.402 -5.661 0.282 1.00 0.00 C ATOM 0 H ILE A 63 72.858 -2.196 3.349 1.00 0.00 H new ATOM 0 HA ILE A 63 70.055 -2.097 2.201 1.00 0.00 H new ATOM 0 HB ILE A 63 71.642 -3.378 0.751 1.00 0.00 H new ATOM 0 HG12 ILE A 63 69.921 -5.324 2.361 1.00 0.00 H new ATOM 0 HG13 ILE A 63 69.218 -4.147 1.269 1.00 0.00 H new ATOM 0 HG21 ILE A 63 72.730 -5.433 1.634 1.00 0.00 H new ATOM 0 HG22 ILE A 63 73.329 -3.970 2.453 1.00 0.00 H new ATOM 0 HG23 ILE A 63 72.152 -5.028 3.267 1.00 0.00 H new ATOM 0 HD11 ILE A 63 69.549 -6.320 0.120 1.00 0.00 H new ATOM 0 HD12 ILE A 63 70.574 -5.064 -0.614 1.00 0.00 H new ATOM 0 HD13 ILE A 63 71.288 -6.260 0.495 1.00 0.00 H new ATOM 513 N GLU A 64 69.166 -3.241 4.225 1.00 0.00 N ATOM 514 CA GLU A 64 68.630 -3.485 5.602 1.00 0.00 C ATOM 515 C GLU A 64 67.331 -4.289 5.520 1.00 0.00 C ATOM 516 O GLU A 64 66.541 -4.098 4.615 1.00 0.00 O ATOM 517 CB GLU A 64 68.355 -2.096 6.190 1.00 0.00 C ATOM 518 CG GLU A 64 69.668 -1.332 6.374 1.00 0.00 C ATOM 519 CD GLU A 64 69.419 -0.089 7.231 1.00 0.00 C ATOM 520 OE1 GLU A 64 68.844 0.856 6.715 1.00 0.00 O ATOM 521 OE2 GLU A 64 69.805 -0.104 8.387 1.00 0.00 O ATOM 0 H GLU A 64 68.455 -3.175 3.496 1.00 0.00 H new ATOM 0 HA GLU A 64 69.329 -4.052 6.217 1.00 0.00 H new ATOM 0 HB2 GLU A 64 67.691 -1.538 5.530 1.00 0.00 H new ATOM 0 HB3 GLU A 64 67.845 -2.193 7.148 1.00 0.00 H new ATOM 0 HG2 GLU A 64 70.410 -1.973 6.850 1.00 0.00 H new ATOM 0 HG3 GLU A 64 70.072 -1.043 5.404 1.00 0.00 H new ATOM 528 N GLU A 65 67.115 -5.183 6.462 1.00 0.00 N ATOM 529 CA GLU A 65 65.904 -6.060 6.426 1.00 0.00 C ATOM 530 C GLU A 65 64.845 -5.538 7.406 1.00 0.00 C ATOM 531 O GLU A 65 65.073 -5.488 8.602 1.00 0.00 O ATOM 532 CB GLU A 65 66.422 -7.437 6.860 1.00 0.00 C ATOM 533 CG GLU A 65 65.311 -8.492 6.741 1.00 0.00 C ATOM 534 CD GLU A 65 64.519 -8.592 8.054 1.00 0.00 C ATOM 535 OE1 GLU A 65 65.106 -8.396 9.107 1.00 0.00 O ATOM 536 OE2 GLU A 65 63.336 -8.879 7.982 1.00 0.00 O ATOM 0 H GLU A 65 67.733 -5.340 7.258 1.00 0.00 H new ATOM 0 HA GLU A 65 65.430 -6.090 5.445 1.00 0.00 H new ATOM 0 HB2 GLU A 65 67.272 -7.724 6.241 1.00 0.00 H new ATOM 0 HB3 GLU A 65 66.779 -7.390 7.889 1.00 0.00 H new ATOM 0 HG2 GLU A 65 64.639 -8.230 5.924 1.00 0.00 H new ATOM 0 HG3 GLU A 65 65.747 -9.461 6.498 1.00 0.00 H new ATOM 543 N ASP A 66 63.695 -5.152 6.896 1.00 0.00 N ATOM 544 CA ASP A 66 62.634 -4.540 7.760 1.00 0.00 C ATOM 545 C ASP A 66 61.748 -5.626 8.380 1.00 0.00 C ATOM 546 O ASP A 66 61.891 -6.794 8.074 1.00 0.00 O ATOM 547 CB ASP A 66 61.816 -3.612 6.838 1.00 0.00 C ATOM 548 CG ASP A 66 61.182 -4.371 5.655 1.00 0.00 C ATOM 549 OD1 ASP A 66 61.231 -5.594 5.636 1.00 0.00 O ATOM 550 OD2 ASP A 66 60.650 -3.707 4.780 1.00 0.00 O ATOM 0 H ASP A 66 63.446 -5.236 5.910 1.00 0.00 H new ATOM 0 HA ASP A 66 63.067 -3.983 8.591 1.00 0.00 H new ATOM 0 HB2 ASP A 66 61.031 -3.128 7.418 1.00 0.00 H new ATOM 0 HB3 ASP A 66 62.463 -2.822 6.455 1.00 0.00 H new ATOM 555 N ASP A 67 60.830 -5.239 9.239 1.00 0.00 N ATOM 556 CA ASP A 67 60.013 -6.247 10.006 1.00 0.00 C ATOM 557 C ASP A 67 59.194 -7.160 9.072 1.00 0.00 C ATOM 558 O ASP A 67 58.740 -8.212 9.491 1.00 0.00 O ATOM 559 CB ASP A 67 59.081 -5.436 10.929 1.00 0.00 C ATOM 560 CG ASP A 67 58.184 -4.492 10.114 1.00 0.00 C ATOM 561 OD1 ASP A 67 58.723 -3.628 9.443 1.00 0.00 O ATOM 562 OD2 ASP A 67 56.976 -4.651 10.179 1.00 0.00 O ATOM 0 H ASP A 67 60.609 -4.265 9.444 1.00 0.00 H new ATOM 0 HA ASP A 67 60.666 -6.910 10.574 1.00 0.00 H new ATOM 0 HB2 ASP A 67 58.462 -6.116 11.515 1.00 0.00 H new ATOM 0 HB3 ASP A 67 59.676 -4.858 11.636 1.00 0.00 H new ATOM 567 N GLN A 68 59.003 -6.773 7.827 1.00 0.00 N ATOM 568 CA GLN A 68 58.243 -7.636 6.863 1.00 0.00 C ATOM 569 C GLN A 68 59.179 -8.553 6.051 1.00 0.00 C ATOM 570 O GLN A 68 58.711 -9.449 5.369 1.00 0.00 O ATOM 571 CB GLN A 68 57.524 -6.657 5.934 1.00 0.00 C ATOM 572 CG GLN A 68 56.379 -5.980 6.690 1.00 0.00 C ATOM 573 CD GLN A 68 55.612 -5.058 5.740 1.00 0.00 C ATOM 574 OE1 GLN A 68 54.783 -5.509 4.976 1.00 0.00 O ATOM 575 NE2 GLN A 68 55.855 -3.776 5.756 1.00 0.00 N ATOM 0 H GLN A 68 59.343 -5.893 7.438 1.00 0.00 H new ATOM 0 HA GLN A 68 57.556 -8.299 7.388 1.00 0.00 H new ATOM 0 HB2 GLN A 68 58.225 -5.907 5.567 1.00 0.00 H new ATOM 0 HB3 GLN A 68 57.136 -7.185 5.063 1.00 0.00 H new ATOM 0 HG2 GLN A 68 55.708 -6.733 7.104 1.00 0.00 H new ATOM 0 HG3 GLN A 68 56.773 -5.408 7.530 1.00 0.00 H new ATOM 0 HE21 GLN A 68 56.551 -3.397 6.398 1.00 0.00 H new ATOM 0 HE22 GLN A 68 55.349 -3.153 5.127 1.00 0.00 H new ATOM 584 N GLY A 69 60.479 -8.341 6.116 1.00 0.00 N ATOM 585 CA GLY A 69 61.443 -9.224 5.385 1.00 0.00 C ATOM 586 C GLY A 69 61.716 -8.691 3.968 1.00 0.00 C ATOM 587 O GLY A 69 62.145 -9.438 3.105 1.00 0.00 O ATOM 0 H GLY A 69 60.912 -7.587 6.649 1.00 0.00 H new ATOM 0 HA2 GLY A 69 62.379 -9.285 5.941 1.00 0.00 H new ATOM 0 HA3 GLY A 69 61.041 -10.236 5.325 1.00 0.00 H new ATOM 591 N GLU A 70 61.474 -7.418 3.721 1.00 0.00 N ATOM 592 CA GLU A 70 61.923 -6.788 2.440 1.00 0.00 C ATOM 593 C GLU A 70 63.252 -6.063 2.658 1.00 0.00 C ATOM 594 O GLU A 70 63.480 -5.489 3.710 1.00 0.00 O ATOM 595 CB GLU A 70 60.823 -5.788 2.078 1.00 0.00 C ATOM 596 CG GLU A 70 59.540 -6.542 1.720 1.00 0.00 C ATOM 597 CD GLU A 70 58.461 -5.547 1.289 1.00 0.00 C ATOM 598 OE1 GLU A 70 58.779 -4.654 0.520 1.00 0.00 O ATOM 599 OE2 GLU A 70 57.334 -5.696 1.734 1.00 0.00 O ATOM 0 H GLU A 70 60.983 -6.791 4.358 1.00 0.00 H new ATOM 0 HA GLU A 70 62.079 -7.522 1.649 1.00 0.00 H new ATOM 0 HB2 GLU A 70 60.639 -5.115 2.916 1.00 0.00 H new ATOM 0 HB3 GLU A 70 61.141 -5.171 1.237 1.00 0.00 H new ATOM 0 HG2 GLU A 70 59.736 -7.252 0.916 1.00 0.00 H new ATOM 0 HG3 GLU A 70 59.194 -7.119 2.578 1.00 0.00 H new ATOM 606 N THR A 71 64.125 -6.092 1.675 1.00 0.00 N ATOM 607 CA THR A 71 65.430 -5.365 1.786 1.00 0.00 C ATOM 608 C THR A 71 65.319 -3.979 1.146 1.00 0.00 C ATOM 609 O THR A 71 64.922 -3.852 0.000 1.00 0.00 O ATOM 610 CB THR A 71 66.440 -6.226 1.023 1.00 0.00 C ATOM 611 OG1 THR A 71 65.888 -6.619 -0.227 1.00 0.00 O ATOM 612 CG2 THR A 71 66.778 -7.468 1.848 1.00 0.00 C ATOM 0 H THR A 71 63.987 -6.591 0.796 1.00 0.00 H new ATOM 0 HA THR A 71 65.728 -5.216 2.824 1.00 0.00 H new ATOM 0 HB THR A 71 67.348 -5.648 0.849 1.00 0.00 H new ATOM 0 HG1 THR A 71 65.403 -5.865 -0.622 1.00 0.00 H new ATOM 0 HG21 THR A 71 67.497 -8.081 1.305 1.00 0.00 H new ATOM 0 HG22 THR A 71 67.208 -7.165 2.803 1.00 0.00 H new ATOM 0 HG23 THR A 71 65.870 -8.045 2.026 1.00 0.00 H new ATOM 620 N THR A 72 65.670 -2.949 1.882 1.00 0.00 N ATOM 621 CA THR A 72 65.616 -1.556 1.335 1.00 0.00 C ATOM 622 C THR A 72 67.003 -1.120 0.854 1.00 0.00 C ATOM 623 O THR A 72 67.934 -1.032 1.636 1.00 0.00 O ATOM 624 CB THR A 72 65.156 -0.686 2.505 1.00 0.00 C ATOM 625 OG1 THR A 72 65.930 -0.990 3.657 1.00 0.00 O ATOM 626 CG2 THR A 72 63.678 -0.960 2.794 1.00 0.00 C ATOM 0 H THR A 72 65.994 -3.016 2.847 1.00 0.00 H new ATOM 0 HA THR A 72 64.945 -1.476 0.480 1.00 0.00 H new ATOM 0 HB THR A 72 65.287 0.365 2.249 1.00 0.00 H new ATOM 0 HG1 THR A 72 66.861 -1.145 3.394 1.00 0.00 H new ATOM 0 HG21 THR A 72 63.349 -0.340 3.628 1.00 0.00 H new ATOM 0 HG22 THR A 72 63.085 -0.724 1.911 1.00 0.00 H new ATOM 0 HG23 THR A 72 63.546 -2.011 3.049 1.00 0.00 H new ATOM 634 N LEU A 73 67.136 -0.848 -0.424 1.00 0.00 N ATOM 635 CA LEU A 73 68.456 -0.422 -0.989 1.00 0.00 C ATOM 636 C LEU A 73 68.515 1.104 -1.109 1.00 0.00 C ATOM 637 O LEU A 73 67.628 1.718 -1.675 1.00 0.00 O ATOM 638 CB LEU A 73 68.521 -1.065 -2.379 1.00 0.00 C ATOM 639 CG LEU A 73 68.608 -2.587 -2.239 1.00 0.00 C ATOM 640 CD1 LEU A 73 68.363 -3.237 -3.601 1.00 0.00 C ATOM 641 CD2 LEU A 73 69.999 -2.974 -1.733 1.00 0.00 C ATOM 0 H LEU A 73 66.379 -0.904 -1.105 1.00 0.00 H new ATOM 0 HA LEU A 73 69.290 -0.726 -0.356 1.00 0.00 H new ATOM 0 HB2 LEU A 73 67.638 -0.793 -2.958 1.00 0.00 H new ATOM 0 HB3 LEU A 73 69.387 -0.690 -2.924 1.00 0.00 H new ATOM 0 HG LEU A 73 67.855 -2.931 -1.530 1.00 0.00 H new ATOM 0 HD11 LEU A 73 68.425 -4.321 -3.503 1.00 0.00 H new ATOM 0 HD12 LEU A 73 67.373 -2.961 -3.963 1.00 0.00 H new ATOM 0 HD13 LEU A 73 69.117 -2.893 -4.309 1.00 0.00 H new ATOM 0 HD21 LEU A 73 70.061 -4.058 -1.633 1.00 0.00 H new ATOM 0 HD22 LEU A 73 70.753 -2.631 -2.442 1.00 0.00 H new ATOM 0 HD23 LEU A 73 70.176 -2.510 -0.763 1.00 0.00 H new ATOM 653 N ALA A 74 69.554 1.710 -0.576 1.00 0.00 N ATOM 654 CA ALA A 74 69.743 3.186 -0.732 1.00 0.00 C ATOM 655 C ALA A 74 71.233 3.532 -0.802 1.00 0.00 C ATOM 656 O ALA A 74 72.049 2.905 -0.151 1.00 0.00 O ATOM 657 CB ALA A 74 69.112 3.802 0.517 1.00 0.00 C ATOM 0 H ALA A 74 70.281 1.240 -0.037 1.00 0.00 H new ATOM 0 HA ALA A 74 69.288 3.561 -1.649 1.00 0.00 H new ATOM 0 HB1 ALA A 74 69.211 4.887 0.477 1.00 0.00 H new ATOM 0 HB2 ALA A 74 68.056 3.535 0.561 1.00 0.00 H new ATOM 0 HB3 ALA A 74 69.619 3.424 1.405 1.00 0.00 H new ATOM 663 N SER A 75 71.584 4.524 -1.592 1.00 0.00 N ATOM 664 CA SER A 75 73.009 4.972 -1.684 1.00 0.00 C ATOM 665 C SER A 75 73.066 6.494 -1.852 1.00 0.00 C ATOM 666 O SER A 75 72.060 7.125 -2.128 1.00 0.00 O ATOM 667 CB SER A 75 73.577 4.265 -2.914 1.00 0.00 C ATOM 668 OG SER A 75 72.895 4.717 -4.075 1.00 0.00 O ATOM 0 H SER A 75 70.935 5.045 -2.181 1.00 0.00 H new ATOM 0 HA SER A 75 73.580 4.729 -0.788 1.00 0.00 H new ATOM 0 HB2 SER A 75 74.644 4.468 -3.003 1.00 0.00 H new ATOM 0 HB3 SER A 75 73.466 3.186 -2.810 1.00 0.00 H new ATOM 0 HG SER A 75 73.545 5.053 -4.727 1.00 0.00 H new ATOM 674 N GLY A 76 74.234 7.079 -1.687 1.00 0.00 N ATOM 675 CA GLY A 76 74.371 8.563 -1.816 1.00 0.00 C ATOM 676 C GLY A 76 75.833 8.979 -1.621 1.00 0.00 C ATOM 677 O GLY A 76 76.722 8.146 -1.586 1.00 0.00 O ATOM 0 H GLY A 76 75.100 6.586 -1.468 1.00 0.00 H new ATOM 0 HA2 GLY A 76 74.022 8.884 -2.798 1.00 0.00 H new ATOM 0 HA3 GLY A 76 73.742 9.059 -1.076 1.00 0.00 H new ATOM 681 N CYS A 77 76.073 10.266 -1.488 1.00 0.00 N ATOM 682 CA CYS A 77 77.472 10.788 -1.362 1.00 0.00 C ATOM 683 C CYS A 77 77.832 10.984 0.114 1.00 0.00 C ATOM 684 O CYS A 77 77.067 11.554 0.871 1.00 0.00 O ATOM 685 CB CYS A 77 77.458 12.141 -2.085 1.00 0.00 C ATOM 686 SG CYS A 77 77.815 11.912 -3.846 1.00 0.00 S ATOM 0 H CYS A 77 75.348 10.983 -1.461 1.00 0.00 H new ATOM 0 HA CYS A 77 78.206 10.102 -1.785 1.00 0.00 H new ATOM 0 HB2 CYS A 77 76.485 12.617 -1.962 1.00 0.00 H new ATOM 0 HB3 CYS A 77 78.197 12.807 -1.640 1.00 0.00 H new ATOM 691 N MET A 78 78.993 10.513 0.518 1.00 0.00 N ATOM 692 CA MET A 78 79.474 10.751 1.914 1.00 0.00 C ATOM 693 C MET A 78 80.463 11.920 1.937 1.00 0.00 C ATOM 694 O MET A 78 81.478 11.889 1.263 1.00 0.00 O ATOM 695 CB MET A 78 80.171 9.451 2.321 1.00 0.00 C ATOM 696 CG MET A 78 80.491 9.488 3.817 1.00 0.00 C ATOM 697 SD MET A 78 81.435 8.013 4.273 1.00 0.00 S ATOM 698 CE MET A 78 80.100 6.801 4.089 1.00 0.00 C ATOM 0 H MET A 78 79.629 9.971 -0.067 1.00 0.00 H new ATOM 0 HA MET A 78 78.661 11.007 2.594 1.00 0.00 H new ATOM 0 HB2 MET A 78 79.531 8.598 2.096 1.00 0.00 H new ATOM 0 HB3 MET A 78 81.088 9.322 1.746 1.00 0.00 H new ATOM 0 HG2 MET A 78 81.062 10.385 4.055 1.00 0.00 H new ATOM 0 HG3 MET A 78 79.568 9.535 4.395 1.00 0.00 H new ATOM 0 HE1 MET A 78 79.856 6.378 5.063 1.00 0.00 H new ATOM 0 HE2 MET A 78 79.219 7.291 3.675 1.00 0.00 H new ATOM 0 HE3 MET A 78 80.422 6.005 3.418 1.00 0.00 H new ATOM 708 N LYS A 79 80.169 12.945 2.710 1.00 0.00 N ATOM 709 CA LYS A 79 81.074 14.143 2.775 1.00 0.00 C ATOM 710 C LYS A 79 82.416 13.768 3.419 1.00 0.00 C ATOM 711 O LYS A 79 82.535 12.734 4.054 1.00 0.00 O ATOM 712 CB LYS A 79 80.334 15.206 3.613 1.00 0.00 C ATOM 713 CG LYS A 79 80.019 14.683 5.023 1.00 0.00 C ATOM 714 CD LYS A 79 79.612 15.854 5.919 1.00 0.00 C ATOM 715 CE LYS A 79 79.785 15.456 7.388 1.00 0.00 C ATOM 716 NZ LYS A 79 78.603 14.600 7.694 1.00 0.00 N ATOM 0 H LYS A 79 79.339 13.003 3.300 1.00 0.00 H new ATOM 0 HA LYS A 79 81.299 14.525 1.779 1.00 0.00 H new ATOM 0 HB2 LYS A 79 80.945 16.106 3.684 1.00 0.00 H new ATOM 0 HB3 LYS A 79 79.408 15.488 3.112 1.00 0.00 H new ATOM 0 HG2 LYS A 79 79.216 13.948 4.979 1.00 0.00 H new ATOM 0 HG3 LYS A 79 80.891 14.178 5.439 1.00 0.00 H new ATOM 0 HD2 LYS A 79 80.223 16.728 5.693 1.00 0.00 H new ATOM 0 HD3 LYS A 79 78.576 16.131 5.726 1.00 0.00 H new ATOM 0 HE2 LYS A 79 80.717 14.913 7.543 1.00 0.00 H new ATOM 0 HE3 LYS A 79 79.816 16.333 8.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 78.079 15.005 8.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 77.981 14.556 6.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 78.923 13.641 7.938 1.00 0.00 H new ATOM 994 N ARG A 97 72.151 -5.939 8.649 1.00 0.00 N ATOM 995 CA ARG A 97 72.316 -5.123 7.407 1.00 0.00 C ATOM 996 C ARG A 97 73.732 -5.285 6.839 1.00 0.00 C ATOM 997 O ARG A 97 74.622 -5.777 7.511 1.00 0.00 O ATOM 998 CB ARG A 97 72.038 -3.667 7.822 1.00 0.00 C ATOM 999 CG ARG A 97 73.030 -3.197 8.896 1.00 0.00 C ATOM 1000 CD ARG A 97 72.621 -1.811 9.399 1.00 0.00 C ATOM 1001 NE ARG A 97 73.726 -1.393 10.318 1.00 0.00 N ATOM 1002 CZ ARG A 97 74.891 -0.952 9.873 1.00 0.00 C ATOM 1003 NH1 ARG A 97 75.165 -0.847 8.591 1.00 0.00 N ATOM 1004 NH2 ARG A 97 75.804 -0.607 10.740 1.00 0.00 N ATOM 0 HA ARG A 97 71.634 -5.441 6.619 1.00 0.00 H new ATOM 0 HB2 ARG A 97 72.108 -3.018 6.949 1.00 0.00 H new ATOM 0 HB3 ARG A 97 71.020 -3.582 8.202 1.00 0.00 H new ATOM 0 HG2 ARG A 97 73.048 -3.905 9.724 1.00 0.00 H new ATOM 0 HG3 ARG A 97 74.039 -3.163 8.484 1.00 0.00 H new ATOM 0 HD2 ARG A 97 72.507 -1.109 8.573 1.00 0.00 H new ATOM 0 HD3 ARG A 97 71.665 -1.847 9.921 1.00 0.00 H new ATOM 0 HE ARG A 97 73.575 -1.450 11.325 1.00 0.00 H new ATOM 0 HH11 ARG A 97 74.466 -1.111 7.897 1.00 0.00 H new ATOM 0 HH12 ARG A 97 76.077 -0.502 8.291 1.00 0.00 H new ATOM 0 HH21 ARG A 97 75.612 -0.680 11.739 1.00 0.00 H new ATOM 0 HH22 ARG A 97 76.709 -0.264 10.418 1.00 0.00 H new ATOM 1018 N THR A 98 73.929 -4.874 5.608 1.00 0.00 N ATOM 1019 CA THR A 98 75.303 -4.835 5.018 1.00 0.00 C ATOM 1020 C THR A 98 75.562 -3.453 4.415 1.00 0.00 C ATOM 1021 O THR A 98 74.647 -2.803 3.946 1.00 0.00 O ATOM 1022 CB THR A 98 75.303 -5.908 3.927 1.00 0.00 C ATOM 1023 OG1 THR A 98 74.775 -7.117 4.454 1.00 0.00 O ATOM 1024 CG2 THR A 98 76.733 -6.145 3.441 1.00 0.00 C ATOM 0 H THR A 98 73.187 -4.561 4.982 1.00 0.00 H new ATOM 0 HA THR A 98 76.082 -5.018 5.759 1.00 0.00 H new ATOM 0 HB THR A 98 74.688 -5.575 3.091 1.00 0.00 H new ATOM 0 HG1 THR A 98 75.469 -7.809 4.444 1.00 0.00 H new ATOM 0 HG21 THR A 98 76.731 -6.909 2.664 1.00 0.00 H new ATOM 0 HG22 THR A 98 77.138 -5.217 3.037 1.00 0.00 H new ATOM 0 HG23 THR A 98 77.351 -6.477 4.275 1.00 0.00 H new ATOM 1032 N ILE A 99 76.799 -3.007 4.427 1.00 0.00 N ATOM 1033 CA ILE A 99 77.121 -1.631 3.932 1.00 0.00 C ATOM 1034 C ILE A 99 78.474 -1.634 3.199 1.00 0.00 C ATOM 1035 O ILE A 99 79.470 -2.090 3.731 1.00 0.00 O ATOM 1036 CB ILE A 99 77.138 -0.739 5.192 1.00 0.00 C ATOM 1037 CG1 ILE A 99 77.389 0.720 4.792 1.00 0.00 C ATOM 1038 CG2 ILE A 99 78.228 -1.193 6.175 1.00 0.00 C ATOM 1039 CD1 ILE A 99 77.060 1.640 5.969 1.00 0.00 C ATOM 0 H ILE A 99 77.601 -3.541 4.760 1.00 0.00 H new ATOM 0 HA ILE A 99 76.393 -1.261 3.210 1.00 0.00 H new ATOM 0 HB ILE A 99 76.169 -0.827 5.683 1.00 0.00 H new ATOM 0 HG12 ILE A 99 78.429 0.852 4.494 1.00 0.00 H new ATOM 0 HG13 ILE A 99 76.775 0.982 3.930 1.00 0.00 H new ATOM 0 HG21 ILE A 99 78.218 -0.548 7.053 1.00 0.00 H new ATOM 0 HG22 ILE A 99 78.038 -2.222 6.479 1.00 0.00 H new ATOM 0 HG23 ILE A 99 79.203 -1.132 5.691 1.00 0.00 H new ATOM 0 HD11 ILE A 99 77.239 2.676 5.682 1.00 0.00 H new ATOM 0 HD12 ILE A 99 76.013 1.516 6.246 1.00 0.00 H new ATOM 0 HD13 ILE A 99 77.693 1.384 6.819 1.00 0.00 H new ATOM 1051 N GLU A 100 78.497 -1.125 1.987 1.00 0.00 N ATOM 1052 CA GLU A 100 79.772 -1.037 1.210 1.00 0.00 C ATOM 1053 C GLU A 100 80.272 0.410 1.164 1.00 0.00 C ATOM 1054 O GLU A 100 79.483 1.341 1.181 1.00 0.00 O ATOM 1055 CB GLU A 100 79.406 -1.516 -0.196 1.00 0.00 C ATOM 1056 CG GLU A 100 79.080 -3.011 -0.161 1.00 0.00 C ATOM 1057 CD GLU A 100 80.368 -3.813 0.037 1.00 0.00 C ATOM 1058 OE1 GLU A 100 80.982 -4.167 -0.955 1.00 0.00 O ATOM 1059 OE2 GLU A 100 80.718 -4.060 1.180 1.00 0.00 O ATOM 0 H GLU A 100 77.676 -0.764 1.501 1.00 0.00 H new ATOM 0 HA GLU A 100 80.568 -1.633 1.657 1.00 0.00 H new ATOM 0 HB2 GLU A 100 78.549 -0.955 -0.570 1.00 0.00 H new ATOM 0 HB3 GLU A 100 80.233 -1.330 -0.881 1.00 0.00 H new ATOM 0 HG2 GLU A 100 78.380 -3.222 0.648 1.00 0.00 H new ATOM 0 HG3 GLU A 100 78.593 -3.309 -1.090 1.00 0.00 H new ATOM 1066 N CYS A 101 81.573 0.594 1.102 1.00 0.00 N ATOM 1067 CA CYS A 101 82.156 1.971 0.999 1.00 0.00 C ATOM 1068 C CYS A 101 83.387 1.955 0.082 1.00 0.00 C ATOM 1069 O CYS A 101 84.233 1.086 0.195 1.00 0.00 O ATOM 1070 CB CYS A 101 82.523 2.385 2.441 1.00 0.00 C ATOM 1071 SG CYS A 101 83.719 1.236 3.192 1.00 0.00 S ATOM 0 H CYS A 101 82.261 -0.159 1.119 1.00 0.00 H new ATOM 0 HA CYS A 101 81.455 2.683 0.563 1.00 0.00 H new ATOM 0 HB2 CYS A 101 82.941 3.392 2.435 1.00 0.00 H new ATOM 0 HB3 CYS A 101 81.620 2.419 3.050 1.00 0.00 H new ATOM 0 HG CYS A 101 84.437 0.686 2.258 1.00 0.00 H new ATOM 1076 N CYS A 102 83.487 2.911 -0.817 1.00 0.00 N ATOM 1077 CA CYS A 102 84.535 2.845 -1.893 1.00 0.00 C ATOM 1078 C CYS A 102 84.834 4.243 -2.449 1.00 0.00 C ATOM 1079 O CYS A 102 83.931 4.990 -2.782 1.00 0.00 O ATOM 1080 CB CYS A 102 83.987 1.911 -2.989 1.00 0.00 C ATOM 1081 SG CYS A 102 82.357 2.452 -3.587 1.00 0.00 S ATOM 0 H CYS A 102 82.887 3.735 -0.852 1.00 0.00 H new ATOM 0 HA CYS A 102 85.477 2.462 -1.500 1.00 0.00 H new ATOM 0 HB2 CYS A 102 84.688 1.880 -3.823 1.00 0.00 H new ATOM 0 HB3 CYS A 102 83.912 0.897 -2.597 1.00 0.00 H new ATOM 1086 N ARG A 103 86.102 4.589 -2.546 1.00 0.00 N ATOM 1087 CA ARG A 103 86.499 5.955 -3.012 1.00 0.00 C ATOM 1088 C ARG A 103 87.022 5.903 -4.457 1.00 0.00 C ATOM 1089 O ARG A 103 88.068 6.445 -4.774 1.00 0.00 O ATOM 1090 CB ARG A 103 87.603 6.392 -2.043 1.00 0.00 C ATOM 1091 CG ARG A 103 87.861 7.890 -2.204 1.00 0.00 C ATOM 1092 CD ARG A 103 88.821 8.375 -1.113 1.00 0.00 C ATOM 1093 NE ARG A 103 90.164 7.836 -1.503 1.00 0.00 N ATOM 1094 CZ ARG A 103 90.625 6.671 -1.077 1.00 0.00 C ATOM 1095 NH1 ARG A 103 89.944 5.880 -0.277 1.00 0.00 N ATOM 1096 NH2 ARG A 103 91.809 6.290 -1.470 1.00 0.00 N ATOM 0 H ARG A 103 86.883 3.974 -2.319 1.00 0.00 H new ATOM 0 HA ARG A 103 85.661 6.652 -3.016 1.00 0.00 H new ATOM 0 HB2 ARG A 103 87.309 6.171 -1.017 1.00 0.00 H new ATOM 0 HB3 ARG A 103 88.517 5.832 -2.240 1.00 0.00 H new ATOM 0 HG2 ARG A 103 88.284 8.091 -3.188 1.00 0.00 H new ATOM 0 HG3 ARG A 103 86.921 8.438 -2.143 1.00 0.00 H new ATOM 0 HD2 ARG A 103 88.835 9.463 -1.056 1.00 0.00 H new ATOM 0 HD3 ARG A 103 88.519 8.008 -0.132 1.00 0.00 H new ATOM 0 HE ARG A 103 90.750 8.393 -2.125 1.00 0.00 H new ATOM 0 HH11 ARG A 103 89.016 6.155 0.043 1.00 0.00 H new ATOM 0 HH12 ARG A 103 90.344 4.991 0.023 1.00 0.00 H new ATOM 0 HH21 ARG A 103 92.356 6.886 -2.091 1.00 0.00 H new ATOM 0 HH22 ARG A 103 92.188 5.396 -1.156 1.00 0.00 H new ATOM 1110 N THR A 104 86.288 5.250 -5.327 1.00 0.00 N ATOM 1111 CA THR A 104 86.635 5.247 -6.784 1.00 0.00 C ATOM 1112 C THR A 104 85.374 5.482 -7.617 1.00 0.00 C ATOM 1113 O THR A 104 84.282 5.133 -7.211 1.00 0.00 O ATOM 1114 CB THR A 104 87.231 3.862 -7.051 1.00 0.00 C ATOM 1115 OG1 THR A 104 86.370 2.864 -6.528 1.00 0.00 O ATOM 1116 CG2 THR A 104 88.602 3.758 -6.379 1.00 0.00 C ATOM 0 H THR A 104 85.455 4.713 -5.087 1.00 0.00 H new ATOM 0 HA THR A 104 87.338 6.036 -7.051 1.00 0.00 H new ATOM 0 HB THR A 104 87.341 3.717 -8.126 1.00 0.00 H new ATOM 0 HG1 THR A 104 86.752 1.978 -6.701 1.00 0.00 H new ATOM 0 HG21 THR A 104 89.026 2.772 -6.569 1.00 0.00 H new ATOM 0 HG22 THR A 104 89.265 4.523 -6.784 1.00 0.00 H new ATOM 0 HG23 THR A 104 88.493 3.905 -5.305 1.00 0.00 H new ATOM 1124 N ASN A 105 85.522 6.066 -8.780 1.00 0.00 N ATOM 1125 CA ASN A 105 84.339 6.670 -9.490 1.00 0.00 C ATOM 1126 C ASN A 105 83.277 5.614 -9.828 1.00 0.00 C ATOM 1127 O ASN A 105 83.578 4.558 -10.352 1.00 0.00 O ATOM 1128 CB ASN A 105 84.888 7.333 -10.768 1.00 0.00 C ATOM 1129 CG ASN A 105 85.610 6.305 -11.653 1.00 0.00 C ATOM 1130 OD1 ASN A 105 84.978 5.478 -12.280 1.00 0.00 O ATOM 1131 ND2 ASN A 105 86.912 6.328 -11.728 1.00 0.00 N ATOM 0 H ASN A 105 86.410 6.154 -9.274 1.00 0.00 H new ATOM 0 HA ASN A 105 83.841 7.399 -8.850 1.00 0.00 H new ATOM 0 HB2 ASN A 105 84.070 7.788 -11.326 1.00 0.00 H new ATOM 0 HB3 ASN A 105 85.576 8.135 -10.500 1.00 0.00 H new ATOM 0 HD21 ASN A 105 87.401 5.651 -12.314 1.00 0.00 H new ATOM 0 HD22 ASN A 105 87.441 7.023 -11.201 1.00 0.00 H new ATOM 1138 N LEU A 106 82.028 5.914 -9.521 1.00 0.00 N ATOM 1139 CA LEU A 106 80.880 4.981 -9.806 1.00 0.00 C ATOM 1140 C LEU A 106 81.134 3.571 -9.253 1.00 0.00 C ATOM 1141 O LEU A 106 80.603 2.602 -9.769 1.00 0.00 O ATOM 1142 CB LEU A 106 80.736 4.935 -11.336 1.00 0.00 C ATOM 1143 CG LEU A 106 80.408 6.330 -11.883 1.00 0.00 C ATOM 1144 CD1 LEU A 106 80.520 6.315 -13.407 1.00 0.00 C ATOM 1145 CD2 LEU A 106 78.985 6.721 -11.479 1.00 0.00 C ATOM 0 H LEU A 106 81.752 6.788 -9.074 1.00 0.00 H new ATOM 0 HA LEU A 106 79.972 5.339 -9.320 1.00 0.00 H new ATOM 0 HB2 LEU A 106 81.660 4.569 -11.784 1.00 0.00 H new ATOM 0 HB3 LEU A 106 79.948 4.234 -11.613 1.00 0.00 H new ATOM 0 HG LEU A 106 81.110 7.055 -11.472 1.00 0.00 H new ATOM 0 HD11 LEU A 106 80.287 7.305 -13.799 1.00 0.00 H new ATOM 0 HD12 LEU A 106 81.535 6.040 -13.695 1.00 0.00 H new ATOM 0 HD13 LEU A 106 79.818 5.589 -13.816 1.00 0.00 H new ATOM 0 HD21 LEU A 106 78.755 7.713 -11.869 1.00 0.00 H new ATOM 0 HD22 LEU A 106 78.279 5.998 -11.888 1.00 0.00 H new ATOM 0 HD23 LEU A 106 78.905 6.732 -10.392 1.00 0.00 H new ATOM 1157 N CYS A 107 81.939 3.453 -8.217 1.00 0.00 N ATOM 1158 CA CYS A 107 82.169 2.109 -7.577 1.00 0.00 C ATOM 1159 C CYS A 107 80.872 1.538 -6.978 1.00 0.00 C ATOM 1160 O CYS A 107 80.762 0.339 -6.785 1.00 0.00 O ATOM 1161 CB CYS A 107 83.242 2.306 -6.490 1.00 0.00 C ATOM 1162 SG CYS A 107 82.730 3.528 -5.247 1.00 0.00 S ATOM 0 H CYS A 107 82.446 4.227 -7.787 1.00 0.00 H new ATOM 0 HA CYS A 107 82.502 1.387 -8.323 1.00 0.00 H new ATOM 0 HB2 CYS A 107 83.443 1.353 -6.001 1.00 0.00 H new ATOM 0 HB3 CYS A 107 84.174 2.629 -6.954 1.00 0.00 H new ATOM 1167 N ASN A 108 79.901 2.378 -6.684 1.00 0.00 N ATOM 1168 CA ASN A 108 78.595 1.881 -6.139 1.00 0.00 C ATOM 1169 C ASN A 108 77.575 1.645 -7.262 1.00 0.00 C ATOM 1170 O ASN A 108 76.644 0.877 -7.091 1.00 0.00 O ATOM 1171 CB ASN A 108 78.109 2.982 -5.188 1.00 0.00 C ATOM 1172 CG ASN A 108 78.641 2.720 -3.775 1.00 0.00 C ATOM 1173 OD1 ASN A 108 79.527 3.405 -3.309 1.00 0.00 O ATOM 1174 ND2 ASN A 108 78.132 1.746 -3.070 1.00 0.00 N ATOM 0 H ASN A 108 79.960 3.390 -6.799 1.00 0.00 H new ATOM 0 HA ASN A 108 78.713 0.924 -5.631 1.00 0.00 H new ATOM 0 HB2 ASN A 108 78.450 3.956 -5.540 1.00 0.00 H new ATOM 0 HB3 ASN A 108 77.019 3.011 -5.177 1.00 0.00 H new ATOM 0 HD21 ASN A 108 78.479 1.562 -2.129 1.00 0.00 H new ATOM 0 HD22 ASN A 108 77.387 1.169 -3.460 1.00 0.00 H new ATOM 1181 N GLN A 109 77.737 2.292 -8.401 1.00 0.00 N ATOM 1182 CA GLN A 109 76.736 2.154 -9.520 1.00 0.00 C ATOM 1183 C GLN A 109 76.640 0.694 -9.988 1.00 0.00 C ATOM 1184 O GLN A 109 75.566 0.208 -10.295 1.00 0.00 O ATOM 1185 CB GLN A 109 77.257 3.041 -10.658 1.00 0.00 C ATOM 1186 CG GLN A 109 76.190 3.160 -11.750 1.00 0.00 C ATOM 1187 CD GLN A 109 76.748 3.968 -12.922 1.00 0.00 C ATOM 1188 OE1 GLN A 109 77.800 3.657 -13.445 1.00 0.00 O ATOM 1189 NE2 GLN A 109 76.082 5.001 -13.364 1.00 0.00 N ATOM 0 H GLN A 109 78.522 2.911 -8.604 1.00 0.00 H new ATOM 0 HA GLN A 109 75.738 2.452 -9.197 1.00 0.00 H new ATOM 0 HB2 GLN A 109 77.510 4.029 -10.275 1.00 0.00 H new ATOM 0 HB3 GLN A 109 78.171 2.616 -11.074 1.00 0.00 H new ATOM 0 HG2 GLN A 109 75.889 2.169 -12.089 1.00 0.00 H new ATOM 0 HG3 GLN A 109 75.299 3.645 -11.351 1.00 0.00 H new ATOM 0 HE21 GLN A 109 75.199 5.264 -12.926 1.00 0.00 H new ATOM 0 HE22 GLN A 109 76.445 5.545 -14.147 1.00 0.00 H new ATOM 1198 N TYR A 110 77.758 0.005 -10.039 1.00 0.00 N ATOM 1199 CA TYR A 110 77.761 -1.430 -10.466 1.00 0.00 C ATOM 1200 C TYR A 110 77.842 -2.381 -9.261 1.00 0.00 C ATOM 1201 O TYR A 110 78.147 -3.549 -9.425 1.00 0.00 O ATOM 1202 CB TYR A 110 79.011 -1.573 -11.336 1.00 0.00 C ATOM 1203 CG TYR A 110 78.969 -0.739 -12.594 1.00 0.00 C ATOM 1204 CD1 TYR A 110 78.002 -1.026 -13.609 1.00 0.00 C ATOM 1205 CD2 TYR A 110 79.894 0.336 -12.773 1.00 0.00 C ATOM 1206 CE1 TYR A 110 77.963 -0.237 -14.801 1.00 0.00 C ATOM 1207 CE2 TYR A 110 79.854 1.124 -13.964 1.00 0.00 C ATOM 1208 CZ TYR A 110 78.887 0.838 -14.978 1.00 0.00 C ATOM 1209 OH TYR A 110 78.848 1.599 -16.129 1.00 0.00 O ATOM 0 H TYR A 110 78.676 0.381 -9.800 1.00 0.00 H new ATOM 0 HA TYR A 110 76.844 -1.690 -10.995 1.00 0.00 H new ATOM 0 HB2 TYR A 110 79.886 -1.289 -10.751 1.00 0.00 H new ATOM 0 HB3 TYR A 110 79.136 -2.621 -11.609 1.00 0.00 H new ATOM 0 HD1 TYR A 110 77.302 -1.838 -13.475 1.00 0.00 H new ATOM 0 HD2 TYR A 110 80.624 0.553 -12.007 1.00 0.00 H new ATOM 0 HE1 TYR A 110 77.234 -0.454 -15.568 1.00 0.00 H new ATOM 0 HE2 TYR A 110 80.554 1.935 -14.099 1.00 0.00 H new ATOM 0 HH TYR A 110 79.543 2.289 -16.089 1.00 0.00 H new ATOM 1219 N LEU A 111 77.572 -1.899 -8.063 1.00 0.00 N ATOM 1220 CA LEU A 111 77.755 -2.739 -6.838 1.00 0.00 C ATOM 1221 C LEU A 111 76.398 -3.064 -6.206 1.00 0.00 C ATOM 1222 O LEU A 111 75.681 -2.177 -5.780 1.00 0.00 O ATOM 1223 CB LEU A 111 78.594 -1.873 -5.894 1.00 0.00 C ATOM 1224 CG LEU A 111 79.019 -2.697 -4.675 1.00 0.00 C ATOM 1225 CD1 LEU A 111 80.165 -3.631 -5.063 1.00 0.00 C ATOM 1226 CD2 LEU A 111 79.484 -1.753 -3.561 1.00 0.00 C ATOM 0 H LEU A 111 77.231 -0.954 -7.886 1.00 0.00 H new ATOM 0 HA LEU A 111 78.235 -3.693 -7.057 1.00 0.00 H new ATOM 0 HB2 LEU A 111 79.474 -1.498 -6.416 1.00 0.00 H new ATOM 0 HB3 LEU A 111 78.018 -1.004 -5.575 1.00 0.00 H new ATOM 0 HG LEU A 111 78.174 -3.289 -4.323 1.00 0.00 H new ATOM 0 HD11 LEU A 111 80.467 -4.217 -4.195 1.00 0.00 H new ATOM 0 HD12 LEU A 111 79.835 -4.302 -5.856 1.00 0.00 H new ATOM 0 HD13 LEU A 111 81.012 -3.041 -5.415 1.00 0.00 H new ATOM 0 HD21 LEU A 111 79.787 -2.337 -2.692 1.00 0.00 H new ATOM 0 HD22 LEU A 111 80.329 -1.162 -3.914 1.00 0.00 H new ATOM 0 HD23 LEU A 111 78.667 -1.087 -3.284 1.00 0.00 H new ATOM 1238 N GLN A 112 76.050 -4.331 -6.152 1.00 0.00 N ATOM 1239 CA GLN A 112 74.832 -4.760 -5.396 1.00 0.00 C ATOM 1240 C GLN A 112 75.229 -5.234 -3.983 1.00 0.00 C ATOM 1241 O GLN A 112 76.011 -6.161 -3.872 1.00 0.00 O ATOM 1242 CB GLN A 112 74.260 -5.929 -6.202 1.00 0.00 C ATOM 1243 CG GLN A 112 72.860 -6.268 -5.686 1.00 0.00 C ATOM 1244 CD GLN A 112 71.851 -5.267 -6.251 1.00 0.00 C ATOM 1245 OE1 GLN A 112 71.839 -4.115 -5.864 1.00 0.00 O ATOM 1246 NE2 GLN A 112 70.998 -5.659 -7.157 1.00 0.00 N ATOM 0 H GLN A 112 76.563 -5.089 -6.603 1.00 0.00 H new ATOM 0 HA GLN A 112 74.112 -3.951 -5.277 1.00 0.00 H new ATOM 0 HB2 GLN A 112 74.216 -5.669 -7.260 1.00 0.00 H new ATOM 0 HB3 GLN A 112 74.912 -6.798 -6.115 1.00 0.00 H new ATOM 0 HG2 GLN A 112 72.588 -7.281 -5.982 1.00 0.00 H new ATOM 0 HG3 GLN A 112 72.846 -6.239 -4.596 1.00 0.00 H new ATOM 0 HE21 GLN A 112 71.008 -6.626 -7.482 1.00 0.00 H new ATOM 0 HE22 GLN A 112 70.322 -4.999 -7.540 1.00 0.00 H new ATOM 1255 N PRO A 113 74.698 -4.600 -2.942 1.00 0.00 N ATOM 1256 CA PRO A 113 74.967 -5.079 -1.556 1.00 0.00 C ATOM 1257 C PRO A 113 74.257 -6.415 -1.308 1.00 0.00 C ATOM 1258 O PRO A 113 73.173 -6.646 -1.816 1.00 0.00 O ATOM 1259 CB PRO A 113 74.390 -3.979 -0.664 1.00 0.00 C ATOM 1260 CG PRO A 113 73.371 -3.290 -1.506 1.00 0.00 C ATOM 1261 CD PRO A 113 73.827 -3.407 -2.933 1.00 0.00 C ATOM 0 HA PRO A 113 76.026 -5.254 -1.365 1.00 0.00 H new ATOM 0 HB2 PRO A 113 73.940 -4.397 0.236 1.00 0.00 H new ATOM 0 HB3 PRO A 113 75.167 -3.287 -0.340 1.00 0.00 H new ATOM 0 HG2 PRO A 113 72.390 -3.748 -1.376 1.00 0.00 H new ATOM 0 HG3 PRO A 113 73.275 -2.244 -1.216 1.00 0.00 H new ATOM 0 HD2 PRO A 113 72.983 -3.526 -3.612 1.00 0.00 H new ATOM 0 HD3 PRO A 113 74.369 -2.517 -3.252 1.00 0.00 H new ATOM 1269 N THR A 114 74.867 -7.285 -0.534 1.00 0.00 N ATOM 1270 CA THR A 114 74.241 -8.607 -0.221 1.00 0.00 C ATOM 1271 C THR A 114 74.464 -8.961 1.253 1.00 0.00 C ATOM 1272 O THR A 114 75.479 -8.612 1.830 1.00 0.00 O ATOM 1273 CB THR A 114 74.952 -9.612 -1.128 1.00 0.00 C ATOM 1274 OG1 THR A 114 76.358 -9.483 -0.966 1.00 0.00 O ATOM 1275 CG2 THR A 114 74.577 -9.339 -2.587 1.00 0.00 C ATOM 0 H THR A 114 75.779 -7.132 -0.104 1.00 0.00 H new ATOM 0 HA THR A 114 73.164 -8.602 -0.388 1.00 0.00 H new ATOM 0 HB THR A 114 74.647 -10.623 -0.860 1.00 0.00 H new ATOM 0 HG1 THR A 114 76.815 -10.128 -1.546 1.00 0.00 H new ATOM 0 HG21 THR A 114 75.084 -10.056 -3.233 1.00 0.00 H new ATOM 0 HG22 THR A 114 73.499 -9.439 -2.710 1.00 0.00 H new ATOM 0 HG23 THR A 114 74.881 -8.328 -2.858 1.00 0.00 H new ATOM 1283 N LEU A 115 73.518 -9.647 1.855 1.00 0.00 N ATOM 1284 CA LEU A 115 73.663 -10.057 3.293 1.00 0.00 C ATOM 1285 C LEU A 115 74.711 -11.177 3.422 1.00 0.00 C ATOM 1286 O LEU A 115 74.936 -11.896 2.465 1.00 0.00 O ATOM 1287 CB LEU A 115 72.284 -10.567 3.727 1.00 0.00 C ATOM 1288 CG LEU A 115 71.397 -9.380 4.107 1.00 0.00 C ATOM 1289 CD1 LEU A 115 69.928 -9.797 4.032 1.00 0.00 C ATOM 1290 CD2 LEU A 115 71.729 -8.933 5.531 1.00 0.00 C ATOM 0 H LEU A 115 72.648 -9.942 1.411 1.00 0.00 H new ATOM 0 HA LEU A 115 73.996 -9.226 3.916 1.00 0.00 H new ATOM 0 HB2 LEU A 115 71.823 -11.135 2.918 1.00 0.00 H new ATOM 0 HB3 LEU A 115 72.385 -11.245 4.575 1.00 0.00 H new ATOM 0 HG LEU A 115 71.576 -8.556 3.416 1.00 0.00 H new ATOM 0 HD11 LEU A 115 69.296 -8.952 4.303 1.00 0.00 H new ATOM 0 HD12 LEU A 115 69.692 -10.117 3.017 1.00 0.00 H new ATOM 0 HD13 LEU A 115 69.748 -10.621 4.723 1.00 0.00 H new ATOM 0 HD21 LEU A 115 71.098 -8.087 5.803 1.00 0.00 H new ATOM 0 HD22 LEU A 115 71.550 -9.757 6.222 1.00 0.00 H new ATOM 0 HD23 LEU A 115 72.776 -8.636 5.584 1.00 0.00 H new