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= -4.87 K(o=-5.5,f=-9.4!) USER MOD Set 1.2: A 52 THR OG1 : rot -11:sc= -0.598 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 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 ASN : amide:sc= -0.0696 X(o=-0.07,f=0) USER MOD Single : A 55 THR OG1 : rot 149:sc= 0.426 USER MOD Single : A 56 ASN : amide:sc= 0.452 K(o=0.45,f=-5.9!) USER MOD Single : A 58 HIS : no HD1:sc= -1.58 K(o=-1.6,f=-2.7) USER MOD Single : A 68 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 71 THR OG1 : rot 40:sc= 0.205 USER MOD Single : A 72 THR OG1 : rot 48:sc= 0.384 USER MOD Single : A 75 SER OG : rot 120:sc= -0.384 USER MOD Single : A 78 MET CE :methyl -110:sc= -2.46 (180deg=-6.49!) USER MOD Single : A 79 LYS NZ :NH3+ 158:sc= -0.109 (180deg=-0.93) USER MOD Single : A 98 THR OG1 : rot -110:sc= -0.693 USER MOD Single : A 101 CYS SG : rot 25:sc= 0.0585 USER MOD Single : A 104 THR OG1 : rot 180:sc= -0.91 USER MOD Single : A 105 ASN : amide:sc= -0.716 K(o=-0.72,f=-1.7) USER MOD Single : A 108 ASN : amide:sc= -2.8 K(o=-2.8,f=-10!) USER MOD Single : A 109 GLN : amide:sc= -1.38 K(o=-1.4,f=-3!) USER MOD Single : A 110 TYR OH : rot 180:sc= 0 USER MOD Single : A 112 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 114 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 84 N PRO A 34 86.268 18.807 -5.434 1.00 0.00 N ATOM 85 CA PRO A 34 85.644 17.444 -5.540 1.00 0.00 C ATOM 86 C PRO A 34 86.082 16.729 -6.828 1.00 0.00 C ATOM 87 O PRO A 34 86.268 17.358 -7.856 1.00 0.00 O ATOM 88 CB PRO A 34 84.145 17.752 -5.575 1.00 0.00 C ATOM 89 CG PRO A 34 84.034 19.067 -4.888 1.00 0.00 C ATOM 90 CD PRO A 34 85.220 19.848 -5.357 1.00 0.00 C ATOM 0 HA PRO A 34 85.932 16.781 -4.724 1.00 0.00 H new ATOM 0 HB2 PRO A 34 83.771 17.803 -6.598 1.00 0.00 H new ATOM 0 HB3 PRO A 34 83.567 16.983 -5.062 1.00 0.00 H new ATOM 0 HG2 PRO A 34 83.102 19.570 -5.146 1.00 0.00 H new ATOM 0 HG3 PRO A 34 84.042 18.949 -3.804 1.00 0.00 H new ATOM 0 HD2 PRO A 34 85.041 20.318 -6.324 1.00 0.00 H new ATOM 0 HD3 PRO A 34 85.486 20.643 -4.660 1.00 0.00 H new ATOM 98 N PHE A 35 86.246 15.422 -6.772 1.00 0.00 N ATOM 99 CA PHE A 35 86.648 14.643 -7.989 1.00 0.00 C ATOM 100 C PHE A 35 86.152 13.189 -7.892 1.00 0.00 C ATOM 101 O PHE A 35 86.903 12.251 -8.100 1.00 0.00 O ATOM 102 CB PHE A 35 88.183 14.723 -8.025 1.00 0.00 C ATOM 103 CG PHE A 35 88.879 14.066 -6.852 1.00 0.00 C ATOM 104 CD1 PHE A 35 88.998 14.758 -5.606 1.00 0.00 C ATOM 105 CD2 PHE A 35 89.425 12.752 -6.990 1.00 0.00 C ATOM 106 CE1 PHE A 35 89.661 14.138 -4.502 1.00 0.00 C ATOM 107 CE2 PHE A 35 90.087 12.131 -5.886 1.00 0.00 C ATOM 108 CZ PHE A 35 90.204 12.825 -4.642 1.00 0.00 C ATOM 0 H PHE A 35 86.117 14.862 -5.929 1.00 0.00 H new ATOM 0 HA PHE A 35 86.210 15.044 -8.903 1.00 0.00 H new ATOM 0 HB2 PHE A 35 88.536 14.258 -8.946 1.00 0.00 H new ATOM 0 HB3 PHE A 35 88.478 15.772 -8.064 1.00 0.00 H new ATOM 0 HD1 PHE A 35 88.586 15.751 -5.499 1.00 0.00 H new ATOM 0 HD2 PHE A 35 89.337 12.228 -7.930 1.00 0.00 H new ATOM 0 HE1 PHE A 35 89.751 14.663 -3.562 1.00 0.00 H new ATOM 0 HE2 PHE A 35 90.499 11.138 -5.992 1.00 0.00 H new ATOM 0 HZ PHE A 35 90.704 12.356 -3.807 1.00 0.00 H new ATOM 118 N LEU A 36 84.888 13.009 -7.584 1.00 0.00 N ATOM 119 CA LEU A 36 84.326 11.638 -7.385 1.00 0.00 C ATOM 120 C LEU A 36 82.802 11.667 -7.533 1.00 0.00 C ATOM 121 O LEU A 36 82.113 12.284 -6.741 1.00 0.00 O ATOM 122 CB LEU A 36 84.719 11.256 -5.958 1.00 0.00 C ATOM 123 CG LEU A 36 84.407 9.777 -5.718 1.00 0.00 C ATOM 124 CD1 LEU A 36 85.425 8.912 -6.461 1.00 0.00 C ATOM 125 CD2 LEU A 36 84.484 9.479 -4.218 1.00 0.00 C ATOM 0 H LEU A 36 84.215 13.766 -7.461 1.00 0.00 H new ATOM 0 HA LEU A 36 84.703 10.924 -8.117 1.00 0.00 H new ATOM 0 HB2 LEU A 36 85.781 11.444 -5.800 1.00 0.00 H new ATOM 0 HB3 LEU A 36 84.176 11.873 -5.243 1.00 0.00 H new ATOM 0 HG LEU A 36 83.405 9.553 -6.085 1.00 0.00 H new ATOM 0 HD11 LEU A 36 85.202 7.859 -6.289 1.00 0.00 H new ATOM 0 HD12 LEU A 36 85.373 9.125 -7.529 1.00 0.00 H new ATOM 0 HD13 LEU A 36 86.427 9.135 -6.095 1.00 0.00 H new ATOM 0 HD21 LEU A 36 84.262 8.426 -4.044 1.00 0.00 H new ATOM 0 HD22 LEU A 36 85.486 9.704 -3.853 1.00 0.00 H new ATOM 0 HD23 LEU A 36 83.758 10.095 -3.687 1.00 0.00 H new ATOM 137 N LYS A 37 82.284 11.003 -8.541 1.00 0.00 N ATOM 138 CA LYS A 37 80.803 10.953 -8.751 1.00 0.00 C ATOM 139 C LYS A 37 80.239 9.632 -8.220 1.00 0.00 C ATOM 140 O LYS A 37 80.755 8.571 -8.525 1.00 0.00 O ATOM 141 CB LYS A 37 80.622 11.040 -10.268 1.00 0.00 C ATOM 142 CG LYS A 37 79.158 11.341 -10.595 1.00 0.00 C ATOM 143 CD LYS A 37 78.987 11.449 -12.112 1.00 0.00 C ATOM 144 CE LYS A 37 77.594 11.994 -12.435 1.00 0.00 C ATOM 145 NZ LYS A 37 77.750 12.690 -13.743 1.00 0.00 N ATOM 0 H LYS A 37 82.831 10.490 -9.232 1.00 0.00 H new ATOM 0 HA LYS A 37 80.281 11.754 -8.228 1.00 0.00 H new ATOM 0 HB2 LYS A 37 81.264 11.820 -10.677 1.00 0.00 H new ATOM 0 HB3 LYS A 37 80.924 10.102 -10.735 1.00 0.00 H new ATOM 0 HG2 LYS A 37 78.517 10.553 -10.201 1.00 0.00 H new ATOM 0 HG3 LYS A 37 78.851 12.271 -10.116 1.00 0.00 H new ATOM 0 HD2 LYS A 37 79.751 12.106 -12.528 1.00 0.00 H new ATOM 0 HD3 LYS A 37 79.122 10.471 -12.574 1.00 0.00 H new ATOM 0 HE2 LYS A 37 76.860 11.190 -12.500 1.00 0.00 H new ATOM 0 HE3 LYS A 37 77.248 12.679 -11.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 76.836 13.092 -14.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 78.450 13.454 -13.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 78.074 12.011 -14.461 1.00 0.00 H new ATOM 159 N CYS A 38 79.190 9.698 -7.431 1.00 0.00 N ATOM 160 CA CYS A 38 78.589 8.456 -6.839 1.00 0.00 C ATOM 161 C CYS A 38 77.157 8.284 -7.353 1.00 0.00 C ATOM 162 O CYS A 38 76.427 9.253 -7.476 1.00 0.00 O ATOM 163 CB CYS A 38 78.565 8.672 -5.318 1.00 0.00 C ATOM 164 SG CYS A 38 80.236 8.949 -4.662 1.00 0.00 S ATOM 0 H CYS A 38 78.721 10.565 -7.170 1.00 0.00 H new ATOM 0 HA CYS A 38 79.161 7.568 -7.109 1.00 0.00 H new ATOM 0 HB2 CYS A 38 77.933 9.527 -5.080 1.00 0.00 H new ATOM 0 HB3 CYS A 38 78.121 7.803 -4.832 1.00 0.00 H new ATOM 169 N TYR A 39 76.759 7.067 -7.649 1.00 0.00 N ATOM 170 CA TYR A 39 75.357 6.815 -8.121 1.00 0.00 C ATOM 171 C TYR A 39 74.412 6.686 -6.923 1.00 0.00 C ATOM 172 O TYR A 39 74.796 6.185 -5.881 1.00 0.00 O ATOM 173 CB TYR A 39 75.415 5.496 -8.898 1.00 0.00 C ATOM 174 CG TYR A 39 74.133 5.170 -9.626 1.00 0.00 C ATOM 175 CD1 TYR A 39 73.934 5.627 -10.965 1.00 0.00 C ATOM 176 CD2 TYR A 39 73.116 4.407 -8.972 1.00 0.00 C ATOM 177 CE1 TYR A 39 72.718 5.320 -11.652 1.00 0.00 C ATOM 178 CE2 TYR A 39 71.900 4.100 -9.659 1.00 0.00 C ATOM 179 CZ TYR A 39 71.701 4.556 -10.999 1.00 0.00 C ATOM 180 OH TYR A 39 70.529 4.260 -11.662 1.00 0.00 O ATOM 0 H TYR A 39 77.346 6.236 -7.584 1.00 0.00 H new ATOM 0 HA TYR A 39 74.984 7.631 -8.740 1.00 0.00 H new ATOM 0 HB2 TYR A 39 76.231 5.544 -9.619 1.00 0.00 H new ATOM 0 HB3 TYR A 39 75.647 4.686 -8.207 1.00 0.00 H new ATOM 0 HD1 TYR A 39 74.702 6.204 -11.458 1.00 0.00 H new ATOM 0 HD2 TYR A 39 73.266 4.063 -7.959 1.00 0.00 H new ATOM 0 HE1 TYR A 39 72.568 5.665 -12.664 1.00 0.00 H new ATOM 0 HE2 TYR A 39 71.132 3.523 -9.165 1.00 0.00 H new ATOM 0 HH TYR A 39 69.946 3.733 -11.076 1.00 0.00 H new ATOM 190 N CYS A 40 73.184 7.138 -7.071 1.00 0.00 N ATOM 191 CA CYS A 40 72.183 7.026 -5.959 1.00 0.00 C ATOM 192 C CYS A 40 70.994 6.158 -6.393 1.00 0.00 C ATOM 193 O CYS A 40 70.500 6.285 -7.499 1.00 0.00 O ATOM 194 CB CYS A 40 71.745 8.470 -5.636 1.00 0.00 C ATOM 195 SG CYS A 40 70.981 9.286 -7.071 1.00 0.00 S ATOM 0 H CYS A 40 72.832 7.582 -7.920 1.00 0.00 H new ATOM 0 HA CYS A 40 72.607 6.545 -5.078 1.00 0.00 H new ATOM 0 HB2 CYS A 40 71.038 8.458 -4.807 1.00 0.00 H new ATOM 0 HB3 CYS A 40 72.610 9.047 -5.309 1.00 0.00 H new ATOM 200 N SER A 41 70.541 5.281 -5.523 1.00 0.00 N ATOM 201 CA SER A 41 69.354 4.427 -5.836 1.00 0.00 C ATOM 202 C SER A 41 68.268 4.625 -4.776 1.00 0.00 C ATOM 203 O SER A 41 68.491 4.377 -3.604 1.00 0.00 O ATOM 204 CB SER A 41 69.881 2.992 -5.800 1.00 0.00 C ATOM 205 OG SER A 41 68.849 2.101 -6.202 1.00 0.00 O ATOM 0 H SER A 41 70.950 5.122 -4.602 1.00 0.00 H new ATOM 0 HA SER A 41 68.908 4.675 -6.799 1.00 0.00 H new ATOM 0 HB2 SER A 41 70.741 2.892 -6.462 1.00 0.00 H new ATOM 0 HB3 SER A 41 70.221 2.743 -4.795 1.00 0.00 H new ATOM 0 HG SER A 41 69.185 1.181 -6.181 1.00 0.00 H new ATOM 211 N GLY A 42 67.101 5.068 -5.186 1.00 0.00 N ATOM 212 CA GLY A 42 65.980 5.291 -4.222 1.00 0.00 C ATOM 213 C GLY A 42 66.146 6.654 -3.545 1.00 0.00 C ATOM 214 O GLY A 42 65.313 7.529 -3.695 1.00 0.00 O ATOM 0 H GLY A 42 66.878 5.286 -6.157 1.00 0.00 H new ATOM 0 HA2 GLY A 42 65.024 5.247 -4.744 1.00 0.00 H new ATOM 0 HA3 GLY A 42 65.970 4.500 -3.472 1.00 0.00 H new ATOM 218 N HIS A 43 67.220 6.832 -2.805 1.00 0.00 N ATOM 219 CA HIS A 43 67.443 8.115 -2.069 1.00 0.00 C ATOM 220 C HIS A 43 68.495 8.968 -2.785 1.00 0.00 C ATOM 221 O HIS A 43 69.661 8.614 -2.828 1.00 0.00 O ATOM 222 CB HIS A 43 67.947 7.692 -0.687 1.00 0.00 C ATOM 223 CG HIS A 43 68.124 8.844 0.265 1.00 0.00 C ATOM 224 ND1 HIS A 43 67.053 9.585 0.738 1.00 0.00 N ATOM 225 CD2 HIS A 43 69.243 9.393 0.841 1.00 0.00 C ATOM 226 CE1 HIS A 43 67.544 10.529 1.559 1.00 0.00 C ATOM 227 NE2 HIS A 43 68.873 10.457 1.659 1.00 0.00 N ATOM 0 H HIS A 43 67.955 6.135 -2.681 1.00 0.00 H new ATOM 0 HA HIS A 43 66.537 8.718 -2.010 1.00 0.00 H new ATOM 0 HB2 HIS A 43 67.245 6.979 -0.255 1.00 0.00 H new ATOM 0 HB3 HIS A 43 68.899 7.174 -0.799 1.00 0.00 H new ATOM 0 HD2 HIS A 43 70.255 9.052 0.684 1.00 0.00 H new ATOM 0 HE1 HIS A 43 66.937 11.258 2.075 1.00 0.00 H new ATOM 0 HE2 HIS A 43 69.486 11.053 2.215 1.00 0.00 H new ATOM 235 N CYS A 44 68.081 10.084 -3.343 1.00 0.00 N ATOM 236 CA CYS A 44 69.045 11.024 -3.998 1.00 0.00 C ATOM 237 C CYS A 44 68.673 12.474 -3.627 1.00 0.00 C ATOM 238 O CYS A 44 67.500 12.803 -3.634 1.00 0.00 O ATOM 239 CB CYS A 44 68.865 10.782 -5.504 1.00 0.00 C ATOM 240 SG CYS A 44 70.419 11.100 -6.379 1.00 0.00 S ATOM 0 H CYS A 44 67.107 10.385 -3.372 1.00 0.00 H new ATOM 0 HA CYS A 44 70.077 10.865 -3.686 1.00 0.00 H new ATOM 0 HB2 CYS A 44 68.544 9.755 -5.679 1.00 0.00 H new ATOM 0 HB3 CYS A 44 68.081 11.431 -5.893 1.00 0.00 H new ATOM 245 N PRO A 45 69.661 13.310 -3.315 1.00 0.00 N ATOM 246 CA PRO A 45 69.361 14.689 -2.818 1.00 0.00 C ATOM 247 C PRO A 45 68.579 15.497 -3.866 1.00 0.00 C ATOM 248 O PRO A 45 68.706 15.268 -5.056 1.00 0.00 O ATOM 249 CB PRO A 45 70.740 15.308 -2.562 1.00 0.00 C ATOM 250 CG PRO A 45 71.706 14.459 -3.319 1.00 0.00 C ATOM 251 CD PRO A 45 71.117 13.080 -3.388 1.00 0.00 C ATOM 0 HA PRO A 45 68.737 14.681 -1.924 1.00 0.00 H new ATOM 0 HB2 PRO A 45 70.775 16.342 -2.904 1.00 0.00 H new ATOM 0 HB3 PRO A 45 70.975 15.316 -1.498 1.00 0.00 H new ATOM 0 HG2 PRO A 45 71.869 14.859 -4.320 1.00 0.00 H new ATOM 0 HG3 PRO A 45 72.675 14.440 -2.821 1.00 0.00 H new ATOM 0 HD2 PRO A 45 71.395 12.573 -4.312 1.00 0.00 H new ATOM 0 HD3 PRO A 45 71.464 12.456 -2.565 1.00 0.00 H new ATOM 259 N ASP A 46 67.778 16.443 -3.421 1.00 0.00 N ATOM 260 CA ASP A 46 66.850 17.178 -4.354 1.00 0.00 C ATOM 261 C ASP A 46 67.628 17.914 -5.455 1.00 0.00 C ATOM 262 O ASP A 46 67.117 18.118 -6.541 1.00 0.00 O ATOM 263 CB ASP A 46 66.094 18.189 -3.482 1.00 0.00 C ATOM 264 CG ASP A 46 65.198 17.444 -2.490 1.00 0.00 C ATOM 265 OD1 ASP A 46 64.536 16.508 -2.906 1.00 0.00 O ATOM 266 OD2 ASP A 46 65.191 17.822 -1.330 1.00 0.00 O ATOM 0 H ASP A 46 67.726 16.740 -2.447 1.00 0.00 H new ATOM 0 HA ASP A 46 66.177 16.483 -4.857 1.00 0.00 H new ATOM 0 HB2 ASP A 46 66.801 18.821 -2.945 1.00 0.00 H new ATOM 0 HB3 ASP A 46 65.491 18.846 -4.109 1.00 0.00 H new ATOM 271 N ASP A 47 68.852 18.306 -5.178 1.00 0.00 N ATOM 272 CA ASP A 47 69.659 19.076 -6.182 1.00 0.00 C ATOM 273 C ASP A 47 70.522 18.145 -7.056 1.00 0.00 C ATOM 274 O ASP A 47 71.419 18.608 -7.739 1.00 0.00 O ATOM 275 CB ASP A 47 70.535 20.041 -5.359 1.00 0.00 C ATOM 276 CG ASP A 47 71.483 19.275 -4.423 1.00 0.00 C ATOM 277 OD1 ASP A 47 70.990 18.513 -3.607 1.00 0.00 O ATOM 278 OD2 ASP A 47 72.682 19.465 -4.542 1.00 0.00 O ATOM 0 H ASP A 47 69.329 18.124 -4.295 1.00 0.00 H new ATOM 0 HA ASP A 47 69.013 19.613 -6.877 1.00 0.00 H new ATOM 0 HB2 ASP A 47 71.116 20.671 -6.032 1.00 0.00 H new ATOM 0 HB3 ASP A 47 69.898 20.703 -4.772 1.00 0.00 H new ATOM 283 N ALA A 48 70.256 16.853 -7.044 1.00 0.00 N ATOM 284 CA ALA A 48 71.152 15.882 -7.755 1.00 0.00 C ATOM 285 C ALA A 48 70.875 15.908 -9.259 1.00 0.00 C ATOM 286 O ALA A 48 69.839 16.381 -9.695 1.00 0.00 O ATOM 287 CB ALA A 48 70.820 14.504 -7.172 1.00 0.00 C ATOM 0 H ALA A 48 69.456 16.432 -6.571 1.00 0.00 H new ATOM 0 HA ALA A 48 72.204 16.131 -7.618 1.00 0.00 H new ATOM 0 HB1 ALA A 48 71.442 13.747 -7.650 1.00 0.00 H new ATOM 0 HB2 ALA A 48 71.012 14.507 -6.099 1.00 0.00 H new ATOM 0 HB3 ALA A 48 69.769 14.277 -7.351 1.00 0.00 H new ATOM 293 N ILE A 49 71.798 15.403 -10.048 1.00 0.00 N ATOM 294 CA ILE A 49 71.645 15.435 -11.538 1.00 0.00 C ATOM 295 C ILE A 49 71.802 14.013 -12.088 1.00 0.00 C ATOM 296 O ILE A 49 72.639 13.267 -11.624 1.00 0.00 O ATOM 297 CB ILE A 49 72.763 16.366 -12.055 1.00 0.00 C ATOM 298 CG1 ILE A 49 72.605 17.770 -11.454 1.00 0.00 C ATOM 299 CG2 ILE A 49 72.689 16.482 -13.583 1.00 0.00 C ATOM 300 CD1 ILE A 49 73.887 18.574 -11.685 1.00 0.00 C ATOM 0 H ILE A 49 72.659 14.966 -9.718 1.00 0.00 H new ATOM 0 HA ILE A 49 70.668 15.799 -11.855 1.00 0.00 H new ATOM 0 HB ILE A 49 73.722 15.942 -11.759 1.00 0.00 H new ATOM 0 HG12 ILE A 49 71.757 18.279 -11.912 1.00 0.00 H new ATOM 0 HG13 ILE A 49 72.396 17.698 -10.387 1.00 0.00 H new ATOM 0 HG21 ILE A 49 73.482 17.141 -13.937 1.00 0.00 H new ATOM 0 HG22 ILE A 49 72.811 15.495 -14.029 1.00 0.00 H new ATOM 0 HG23 ILE A 49 71.721 16.893 -13.870 1.00 0.00 H new ATOM 0 HD11 ILE A 49 73.774 19.570 -11.258 1.00 0.00 H new ATOM 0 HD12 ILE A 49 74.725 18.067 -11.207 1.00 0.00 H new ATOM 0 HD13 ILE A 49 74.076 18.657 -12.755 1.00 0.00 H new ATOM 312 N ASN A 50 70.990 13.647 -13.065 1.00 0.00 N ATOM 313 CA ASN A 50 71.004 12.265 -13.680 1.00 0.00 C ATOM 314 C ASN A 50 71.228 11.139 -12.648 1.00 0.00 C ATOM 315 O ASN A 50 71.980 10.210 -12.882 1.00 0.00 O ATOM 316 CB ASN A 50 72.103 12.289 -14.761 1.00 0.00 C ATOM 317 CG ASN A 50 73.495 12.491 -14.149 1.00 0.00 C ATOM 318 OD1 ASN A 50 73.908 13.606 -13.902 1.00 0.00 O ATOM 319 ND2 ASN A 50 74.238 11.448 -13.898 1.00 0.00 N ATOM 0 H ASN A 50 70.295 14.271 -13.475 1.00 0.00 H new ATOM 0 HA ASN A 50 70.029 12.035 -14.110 1.00 0.00 H new ATOM 0 HB2 ASN A 50 72.084 11.354 -15.321 1.00 0.00 H new ATOM 0 HB3 ASN A 50 71.898 13.090 -15.471 1.00 0.00 H new ATOM 0 HD21 ASN A 50 75.167 11.569 -13.494 1.00 0.00 H new ATOM 0 HD22 ASN A 50 73.890 10.512 -14.106 1.00 0.00 H new ATOM 326 N ASN A 51 70.571 11.233 -11.506 1.00 0.00 N ATOM 327 CA ASN A 51 70.718 10.213 -10.405 1.00 0.00 C ATOM 328 C ASN A 51 72.193 10.031 -9.997 1.00 0.00 C ATOM 329 O ASN A 51 72.657 8.921 -9.798 1.00 0.00 O ATOM 330 CB ASN A 51 70.130 8.903 -10.957 1.00 0.00 C ATOM 331 CG ASN A 51 68.630 9.077 -11.202 1.00 0.00 C ATOM 332 OD1 ASN A 51 68.144 8.809 -12.283 1.00 0.00 O ATOM 333 ND2 ASN A 51 67.870 9.519 -10.237 1.00 0.00 N ATOM 0 H ASN A 51 69.925 11.991 -11.287 1.00 0.00 H new ATOM 0 HA ASN A 51 70.196 10.534 -9.504 1.00 0.00 H new ATOM 0 HB2 ASN A 51 70.631 8.631 -11.886 1.00 0.00 H new ATOM 0 HB3 ASN A 51 70.302 8.090 -10.252 1.00 0.00 H new ATOM 0 HD21 ASN A 51 66.869 9.639 -10.391 1.00 0.00 H new ATOM 0 HD22 ASN A 51 68.277 9.744 -9.329 1.00 0.00 H new ATOM 340 N THR A 52 72.921 11.121 -9.875 1.00 0.00 N ATOM 341 CA THR A 52 74.320 11.051 -9.345 1.00 0.00 C ATOM 342 C THR A 52 74.633 12.283 -8.490 1.00 0.00 C ATOM 343 O THR A 52 73.952 13.292 -8.577 1.00 0.00 O ATOM 344 CB THR A 52 75.221 11.020 -10.581 1.00 0.00 C ATOM 345 OG1 THR A 52 74.909 12.123 -11.419 1.00 0.00 O ATOM 346 CG2 THR A 52 75.001 9.714 -11.347 1.00 0.00 C ATOM 0 H THR A 52 72.602 12.058 -10.122 1.00 0.00 H new ATOM 0 HA THR A 52 74.468 10.177 -8.710 1.00 0.00 H new ATOM 0 HB THR A 52 76.264 11.082 -10.271 1.00 0.00 H new ATOM 0 HG1 THR A 52 74.080 12.545 -11.110 1.00 0.00 H new ATOM 0 HG21 THR A 52 75.644 9.695 -12.227 1.00 0.00 H new ATOM 0 HG22 THR A 52 75.243 8.869 -10.702 1.00 0.00 H new ATOM 0 HG23 THR A 52 73.959 9.646 -11.658 1.00 0.00 H new ATOM 354 N CYS A 53 75.661 12.199 -7.674 1.00 0.00 N ATOM 355 CA CYS A 53 76.061 13.355 -6.810 1.00 0.00 C ATOM 356 C CYS A 53 77.588 13.489 -6.758 1.00 0.00 C ATOM 357 O CYS A 53 78.308 12.578 -7.128 1.00 0.00 O ATOM 358 CB CYS A 53 75.470 13.076 -5.412 1.00 0.00 C ATOM 359 SG CYS A 53 76.083 11.508 -4.720 1.00 0.00 S ATOM 0 H CYS A 53 76.245 11.369 -7.571 1.00 0.00 H new ATOM 0 HA CYS A 53 75.684 14.298 -7.206 1.00 0.00 H new ATOM 0 HB2 CYS A 53 75.725 13.895 -4.739 1.00 0.00 H new ATOM 0 HB3 CYS A 53 74.382 13.044 -5.477 1.00 0.00 H new ATOM 364 N ILE A 54 78.071 14.618 -6.297 1.00 0.00 N ATOM 365 CA ILE A 54 79.545 14.895 -6.302 1.00 0.00 C ATOM 366 C ILE A 54 80.054 14.930 -4.853 1.00 0.00 C ATOM 367 O ILE A 54 79.467 15.581 -4.006 1.00 0.00 O ATOM 368 CB ILE A 54 79.694 16.274 -6.984 1.00 0.00 C ATOM 369 CG1 ILE A 54 79.149 16.219 -8.419 1.00 0.00 C ATOM 370 CG2 ILE A 54 81.171 16.688 -7.046 1.00 0.00 C ATOM 371 CD1 ILE A 54 78.964 17.640 -8.953 1.00 0.00 C ATOM 0 H ILE A 54 77.499 15.370 -5.912 1.00 0.00 H new ATOM 0 HA ILE A 54 80.123 14.135 -6.828 1.00 0.00 H new ATOM 0 HB ILE A 54 79.131 16.999 -6.396 1.00 0.00 H new ATOM 0 HG12 ILE A 54 79.837 15.666 -9.059 1.00 0.00 H new ATOM 0 HG13 ILE A 54 78.198 15.686 -8.437 1.00 0.00 H new ATOM 0 HG21 ILE A 54 81.256 17.661 -7.529 1.00 0.00 H new ATOM 0 HG22 ILE A 54 81.575 16.748 -6.035 1.00 0.00 H new ATOM 0 HG23 ILE A 54 81.732 15.949 -7.617 1.00 0.00 H new ATOM 0 HD11 ILE A 54 78.577 17.599 -9.971 1.00 0.00 H new ATOM 0 HD12 ILE A 54 78.259 18.178 -8.319 1.00 0.00 H new ATOM 0 HD13 ILE A 54 79.923 18.158 -8.950 1.00 0.00 H new ATOM 383 N THR A 55 81.136 14.236 -4.574 1.00 0.00 N ATOM 384 CA THR A 55 81.686 14.198 -3.179 1.00 0.00 C ATOM 385 C THR A 55 83.220 14.254 -3.189 1.00 0.00 C ATOM 386 O THR A 55 83.854 13.845 -4.144 1.00 0.00 O ATOM 387 CB THR A 55 81.182 12.875 -2.571 1.00 0.00 C ATOM 388 OG1 THR A 55 81.662 12.761 -1.239 1.00 0.00 O ATOM 389 CG2 THR A 55 81.664 11.665 -3.388 1.00 0.00 C ATOM 0 H THR A 55 81.663 13.692 -5.257 1.00 0.00 H new ATOM 0 HA THR A 55 81.357 15.057 -2.595 1.00 0.00 H new ATOM 0 HB THR A 55 80.092 12.885 -2.584 1.00 0.00 H new ATOM 0 HG1 THR A 55 81.013 12.263 -0.699 1.00 0.00 H new ATOM 0 HG21 THR A 55 81.292 10.747 -2.933 1.00 0.00 H new ATOM 0 HG22 THR A 55 81.289 11.742 -4.408 1.00 0.00 H new ATOM 0 HG23 THR A 55 82.754 11.647 -3.402 1.00 0.00 H new ATOM 397 N ASN A 56 83.805 14.766 -2.130 1.00 0.00 N ATOM 398 CA ASN A 56 85.282 14.625 -1.922 1.00 0.00 C ATOM 399 C ASN A 56 85.578 13.657 -0.766 1.00 0.00 C ATOM 400 O ASN A 56 86.584 13.787 -0.090 1.00 0.00 O ATOM 401 CB ASN A 56 85.799 16.044 -1.608 1.00 0.00 C ATOM 402 CG ASN A 56 85.128 16.630 -0.351 1.00 0.00 C ATOM 403 OD1 ASN A 56 84.117 16.135 0.113 1.00 0.00 O ATOM 404 ND2 ASN A 56 85.659 17.674 0.222 1.00 0.00 N ATOM 0 H ASN A 56 83.318 15.279 -1.396 1.00 0.00 H new ATOM 0 HA ASN A 56 85.775 14.212 -2.802 1.00 0.00 H new ATOM 0 HB2 ASN A 56 86.879 16.014 -1.464 1.00 0.00 H new ATOM 0 HB3 ASN A 56 85.609 16.697 -2.460 1.00 0.00 H new ATOM 0 HD21 ASN A 56 85.227 18.073 1.056 1.00 0.00 H new ATOM 0 HD22 ASN A 56 86.506 18.092 -0.163 1.00 0.00 H new ATOM 411 N GLY A 57 84.706 12.696 -0.540 1.00 0.00 N ATOM 412 CA GLY A 57 84.939 11.674 0.527 1.00 0.00 C ATOM 413 C GLY A 57 84.930 10.278 -0.099 1.00 0.00 C ATOM 414 O GLY A 57 85.951 9.796 -0.560 1.00 0.00 O ATOM 0 H GLY A 57 83.835 12.579 -1.058 1.00 0.00 H new ATOM 0 HA2 GLY A 57 85.893 11.858 1.020 1.00 0.00 H new ATOM 0 HA3 GLY A 57 84.166 11.747 1.292 1.00 0.00 H new ATOM 418 N HIS A 58 83.785 9.633 -0.113 1.00 0.00 N ATOM 419 CA HIS A 58 83.658 8.298 -0.783 1.00 0.00 C ATOM 420 C HIS A 58 82.235 8.124 -1.312 1.00 0.00 C ATOM 421 O HIS A 58 81.365 8.933 -1.040 1.00 0.00 O ATOM 422 CB HIS A 58 83.943 7.242 0.296 1.00 0.00 C ATOM 423 CG HIS A 58 85.233 7.443 1.049 1.00 0.00 C ATOM 424 ND1 HIS A 58 86.471 7.265 0.454 1.00 0.00 N ATOM 425 CD2 HIS A 58 85.489 7.798 2.350 1.00 0.00 C ATOM 426 CE1 HIS A 58 87.409 7.512 1.388 1.00 0.00 C ATOM 427 NE2 HIS A 58 86.864 7.841 2.562 1.00 0.00 N ATOM 0 H HIS A 58 82.926 9.978 0.315 1.00 0.00 H new ATOM 0 HA HIS A 58 84.348 8.205 -1.621 1.00 0.00 H new ATOM 0 HB2 HIS A 58 83.119 7.239 1.009 1.00 0.00 H new ATOM 0 HB3 HIS A 58 83.962 6.258 -0.173 1.00 0.00 H new ATOM 0 HD2 HIS A 58 84.738 8.012 3.096 1.00 0.00 H new ATOM 0 HE1 HIS A 58 88.472 7.451 1.209 1.00 0.00 H new ATOM 0 HE2 HIS A 58 87.351 8.074 3.428 1.00 0.00 H new ATOM 435 N CYS A 59 81.999 7.077 -2.066 1.00 0.00 N ATOM 436 CA CYS A 59 80.594 6.663 -2.377 1.00 0.00 C ATOM 437 C CYS A 59 80.166 5.608 -1.356 1.00 0.00 C ATOM 438 O CYS A 59 80.950 4.739 -1.013 1.00 0.00 O ATOM 439 CB CYS A 59 80.615 6.049 -3.786 1.00 0.00 C ATOM 440 SG CYS A 59 81.227 7.232 -5.023 1.00 0.00 S ATOM 0 H CYS A 59 82.722 6.489 -2.481 1.00 0.00 H new ATOM 0 HA CYS A 59 79.900 7.502 -2.334 1.00 0.00 H new ATOM 0 HB2 CYS A 59 81.247 5.161 -3.787 1.00 0.00 H new ATOM 0 HB3 CYS A 59 79.610 5.725 -4.057 1.00 0.00 H new ATOM 445 N PHE A 60 78.944 5.675 -0.875 1.00 0.00 N ATOM 446 CA PHE A 60 78.482 4.692 0.158 1.00 0.00 C ATOM 447 C PHE A 60 77.148 4.057 -0.258 1.00 0.00 C ATOM 448 O PHE A 60 76.371 4.652 -0.986 1.00 0.00 O ATOM 449 CB PHE A 60 78.368 5.492 1.476 1.00 0.00 C ATOM 450 CG PHE A 60 77.132 6.365 1.617 1.00 0.00 C ATOM 451 CD1 PHE A 60 75.944 5.822 2.199 1.00 0.00 C ATOM 452 CD2 PHE A 60 77.150 7.722 1.170 1.00 0.00 C ATOM 453 CE1 PHE A 60 74.776 6.633 2.334 1.00 0.00 C ATOM 454 CE2 PHE A 60 75.980 8.535 1.305 1.00 0.00 C ATOM 455 CZ PHE A 60 74.794 7.991 1.886 1.00 0.00 C ATOM 0 H PHE A 60 78.249 6.367 -1.154 1.00 0.00 H new ATOM 0 HA PHE A 60 79.177 3.860 0.276 1.00 0.00 H new ATOM 0 HB2 PHE A 60 78.389 4.789 2.308 1.00 0.00 H new ATOM 0 HB3 PHE A 60 79.250 6.126 1.571 1.00 0.00 H new ATOM 0 HD1 PHE A 60 75.930 4.796 2.537 1.00 0.00 H new ATOM 0 HD2 PHE A 60 78.046 8.134 0.730 1.00 0.00 H new ATOM 0 HE1 PHE A 60 73.880 6.221 2.774 1.00 0.00 H new ATOM 0 HE2 PHE A 60 75.994 9.561 0.967 1.00 0.00 H new ATOM 0 HZ PHE A 60 73.911 8.605 1.987 1.00 0.00 H new ATOM 465 N ALA A 61 76.894 2.857 0.210 1.00 0.00 N ATOM 466 CA ALA A 61 75.594 2.177 -0.069 1.00 0.00 C ATOM 467 C ALA A 61 75.260 1.223 1.080 1.00 0.00 C ATOM 468 O ALA A 61 76.141 0.598 1.642 1.00 0.00 O ATOM 469 CB ALA A 61 75.818 1.401 -1.368 1.00 0.00 C ATOM 0 H ALA A 61 77.543 2.315 0.781 1.00 0.00 H new ATOM 0 HA ALA A 61 74.765 2.878 -0.161 1.00 0.00 H new ATOM 0 HB1 ALA A 61 74.904 0.873 -1.639 1.00 0.00 H new ATOM 0 HB2 ALA A 61 76.086 2.095 -2.165 1.00 0.00 H new ATOM 0 HB3 ALA A 61 76.624 0.681 -1.227 1.00 0.00 H new ATOM 475 N ILE A 62 73.998 1.115 1.424 1.00 0.00 N ATOM 476 CA ILE A 62 73.597 0.330 2.632 1.00 0.00 C ATOM 477 C ILE A 62 72.273 -0.412 2.371 1.00 0.00 C ATOM 478 O ILE A 62 71.435 0.053 1.617 1.00 0.00 O ATOM 479 CB ILE A 62 73.471 1.370 3.765 1.00 0.00 C ATOM 480 CG1 ILE A 62 73.137 0.666 5.085 1.00 0.00 C ATOM 481 CG2 ILE A 62 72.379 2.404 3.451 1.00 0.00 C ATOM 482 CD1 ILE A 62 73.371 1.625 6.252 1.00 0.00 C ATOM 0 H ILE A 62 73.224 1.541 0.914 1.00 0.00 H new ATOM 0 HA ILE A 62 74.321 -0.441 2.893 1.00 0.00 H new ATOM 0 HB ILE A 62 74.426 1.889 3.852 1.00 0.00 H new ATOM 0 HG12 ILE A 62 72.099 0.332 5.078 1.00 0.00 H new ATOM 0 HG13 ILE A 62 73.757 -0.223 5.202 1.00 0.00 H new ATOM 0 HG21 ILE A 62 72.314 3.123 4.267 1.00 0.00 H new ATOM 0 HG22 ILE A 62 72.627 2.926 2.527 1.00 0.00 H new ATOM 0 HG23 ILE A 62 71.421 1.898 3.336 1.00 0.00 H new ATOM 0 HD11 ILE A 62 73.133 1.122 7.189 1.00 0.00 H new ATOM 0 HD12 ILE A 62 74.415 1.937 6.263 1.00 0.00 H new ATOM 0 HD13 ILE A 62 72.732 2.500 6.137 1.00 0.00 H new ATOM 494 N ILE A 63 72.097 -1.554 2.993 1.00 0.00 N ATOM 495 CA ILE A 63 70.853 -2.365 2.802 1.00 0.00 C ATOM 496 C ILE A 63 70.388 -2.927 4.156 1.00 0.00 C ATOM 497 O ILE A 63 71.199 -3.267 4.998 1.00 0.00 O ATOM 498 CB ILE A 63 71.239 -3.481 1.805 1.00 0.00 C ATOM 499 CG1 ILE A 63 70.022 -4.364 1.511 1.00 0.00 C ATOM 500 CG2 ILE A 63 72.368 -4.358 2.369 1.00 0.00 C ATOM 501 CD1 ILE A 63 70.269 -5.163 0.230 1.00 0.00 C ATOM 0 H ILE A 63 72.775 -1.964 3.635 1.00 0.00 H new ATOM 0 HA ILE A 63 70.019 -1.780 2.413 1.00 0.00 H new ATOM 0 HB ILE A 63 71.585 -3.006 0.887 1.00 0.00 H new ATOM 0 HG12 ILE A 63 69.841 -5.041 2.346 1.00 0.00 H new ATOM 0 HG13 ILE A 63 69.130 -3.747 1.401 1.00 0.00 H new ATOM 0 HG21 ILE A 63 72.620 -5.135 1.647 1.00 0.00 H new ATOM 0 HG22 ILE A 63 73.246 -3.742 2.560 1.00 0.00 H new ATOM 0 HG23 ILE A 63 72.039 -4.820 3.300 1.00 0.00 H new ATOM 0 HD11 ILE A 63 69.403 -5.791 0.021 1.00 0.00 H new ATOM 0 HD12 ILE A 63 70.429 -4.477 -0.602 1.00 0.00 H new ATOM 0 HD13 ILE A 63 71.151 -5.791 0.357 1.00 0.00 H new ATOM 513 N GLU A 64 69.092 -3.030 4.351 1.00 0.00 N ATOM 514 CA GLU A 64 68.541 -3.342 5.707 1.00 0.00 C ATOM 515 C GLU A 64 67.242 -4.140 5.572 1.00 0.00 C ATOM 516 O GLU A 64 66.478 -3.932 4.646 1.00 0.00 O ATOM 517 CB GLU A 64 68.264 -1.982 6.358 1.00 0.00 C ATOM 518 CG GLU A 64 69.581 -1.245 6.610 1.00 0.00 C ATOM 519 CD GLU A 64 69.325 -0.032 7.508 1.00 0.00 C ATOM 520 OE1 GLU A 64 68.361 0.675 7.258 1.00 0.00 O ATOM 521 OE2 GLU A 64 70.097 0.171 8.431 1.00 0.00 O ATOM 0 H GLU A 64 68.389 -2.910 3.622 1.00 0.00 H new ATOM 0 HA GLU A 64 69.231 -3.941 6.301 1.00 0.00 H new ATOM 0 HB2 GLU A 64 67.621 -1.384 5.712 1.00 0.00 H new ATOM 0 HB3 GLU A 64 67.730 -2.121 7.298 1.00 0.00 H new ATOM 0 HG2 GLU A 64 70.300 -1.915 7.082 1.00 0.00 H new ATOM 0 HG3 GLU A 64 70.017 -0.925 5.664 1.00 0.00 H new ATOM 528 N GLU A 65 66.995 -5.046 6.493 1.00 0.00 N ATOM 529 CA GLU A 65 65.786 -5.922 6.410 1.00 0.00 C ATOM 530 C GLU A 65 64.698 -5.411 7.365 1.00 0.00 C ATOM 531 O GLU A 65 64.894 -5.370 8.567 1.00 0.00 O ATOM 532 CB GLU A 65 66.292 -7.304 6.840 1.00 0.00 C ATOM 533 CG GLU A 65 65.183 -8.358 6.688 1.00 0.00 C ATOM 534 CD GLU A 65 64.362 -8.472 7.981 1.00 0.00 C ATOM 535 OE1 GLU A 65 64.923 -8.273 9.048 1.00 0.00 O ATOM 536 OE2 GLU A 65 63.186 -8.775 7.882 1.00 0.00 O ATOM 0 H GLU A 65 67.588 -5.215 7.306 1.00 0.00 H new ATOM 0 HA GLU A 65 65.340 -5.940 5.416 1.00 0.00 H new ATOM 0 HB2 GLU A 65 67.154 -7.586 6.236 1.00 0.00 H new ATOM 0 HB3 GLU A 65 66.627 -7.268 7.876 1.00 0.00 H new ATOM 0 HG2 GLU A 65 64.529 -8.088 5.859 1.00 0.00 H new ATOM 0 HG3 GLU A 65 65.624 -9.325 6.445 1.00 0.00 H new ATOM 543 N ASP A 66 63.561 -5.029 6.827 1.00 0.00 N ATOM 544 CA ASP A 66 62.472 -4.430 7.667 1.00 0.00 C ATOM 545 C ASP A 66 61.575 -5.529 8.252 1.00 0.00 C ATOM 546 O ASP A 66 61.734 -6.693 7.938 1.00 0.00 O ATOM 547 CB ASP A 66 61.674 -3.501 6.731 1.00 0.00 C ATOM 548 CG ASP A 66 61.076 -4.253 5.525 1.00 0.00 C ATOM 549 OD1 ASP A 66 61.138 -5.474 5.494 1.00 0.00 O ATOM 550 OD2 ASP A 66 60.563 -3.585 4.643 1.00 0.00 O ATOM 0 H ASP A 66 63.340 -5.107 5.834 1.00 0.00 H new ATOM 0 HA ASP A 66 62.878 -3.877 8.514 1.00 0.00 H new ATOM 0 HB2 ASP A 66 60.871 -3.026 7.294 1.00 0.00 H new ATOM 0 HB3 ASP A 66 62.326 -2.705 6.372 1.00 0.00 H new ATOM 555 N ASP A 67 60.632 -5.155 9.089 1.00 0.00 N ATOM 556 CA ASP A 67 59.800 -6.175 9.824 1.00 0.00 C ATOM 557 C ASP A 67 59.015 -7.082 8.859 1.00 0.00 C ATOM 558 O ASP A 67 58.562 -8.144 9.253 1.00 0.00 O ATOM 559 CB ASP A 67 58.829 -5.372 10.697 1.00 0.00 C ATOM 560 CG ASP A 67 58.158 -6.305 11.708 1.00 0.00 C ATOM 561 OD1 ASP A 67 58.860 -7.101 12.307 1.00 0.00 O ATOM 562 OD2 ASP A 67 56.952 -6.207 11.865 1.00 0.00 O ATOM 0 H ASP A 67 60.400 -4.184 9.297 1.00 0.00 H new ATOM 0 HA ASP A 67 60.438 -6.835 10.412 1.00 0.00 H new ATOM 0 HB2 ASP A 67 59.364 -4.578 11.218 1.00 0.00 H new ATOM 0 HB3 ASP A 67 58.075 -4.892 10.073 1.00 0.00 H new ATOM 567 N GLN A 68 58.852 -6.679 7.616 1.00 0.00 N ATOM 568 CA GLN A 68 58.123 -7.535 6.621 1.00 0.00 C ATOM 569 C GLN A 68 59.084 -8.440 5.828 1.00 0.00 C ATOM 570 O GLN A 68 58.639 -9.328 5.119 1.00 0.00 O ATOM 571 CB GLN A 68 57.425 -6.551 5.681 1.00 0.00 C ATOM 572 CG GLN A 68 56.259 -5.884 6.413 1.00 0.00 C ATOM 573 CD GLN A 68 55.589 -4.865 5.490 1.00 0.00 C ATOM 574 OE1 GLN A 68 56.253 -4.174 4.742 1.00 0.00 O ATOM 575 NE2 GLN A 68 54.290 -4.739 5.509 1.00 0.00 N ATOM 0 H GLN A 68 59.194 -5.791 7.248 1.00 0.00 H new ATOM 0 HA GLN A 68 57.424 -8.205 7.121 1.00 0.00 H new ATOM 0 HB2 GLN A 68 58.132 -5.796 5.338 1.00 0.00 H new ATOM 0 HB3 GLN A 68 57.061 -7.073 4.796 1.00 0.00 H new ATOM 0 HG2 GLN A 68 55.535 -6.636 6.727 1.00 0.00 H new ATOM 0 HG3 GLN A 68 56.618 -5.391 7.316 1.00 0.00 H new ATOM 0 HE21 GLN A 68 53.731 -5.318 6.136 1.00 0.00 H new ATOM 0 HE22 GLN A 68 53.834 -4.062 4.897 1.00 0.00 H new ATOM 584 N GLY A 69 60.382 -8.230 5.935 1.00 0.00 N ATOM 585 CA GLY A 69 61.368 -9.108 5.228 1.00 0.00 C ATOM 586 C GLY A 69 61.687 -8.563 3.826 1.00 0.00 C ATOM 587 O GLY A 69 62.142 -9.304 2.972 1.00 0.00 O ATOM 0 H GLY A 69 60.799 -7.481 6.488 1.00 0.00 H new ATOM 0 HA2 GLY A 69 62.285 -9.175 5.813 1.00 0.00 H new ATOM 0 HA3 GLY A 69 60.967 -10.118 5.147 1.00 0.00 H new ATOM 591 N GLU A 70 61.453 -7.289 3.580 1.00 0.00 N ATOM 592 CA GLU A 70 61.940 -6.651 2.318 1.00 0.00 C ATOM 593 C GLU A 70 63.258 -5.921 2.581 1.00 0.00 C ATOM 594 O GLU A 70 63.443 -5.337 3.635 1.00 0.00 O ATOM 595 CB GLU A 70 60.847 -5.653 1.926 1.00 0.00 C ATOM 596 CG GLU A 70 59.579 -6.411 1.527 1.00 0.00 C ATOM 597 CD GLU A 70 58.516 -5.416 1.054 1.00 0.00 C ATOM 598 OE1 GLU A 70 57.934 -4.756 1.899 1.00 0.00 O ATOM 599 OE2 GLU A 70 58.304 -5.332 -0.144 1.00 0.00 O ATOM 0 H GLU A 70 60.943 -6.666 4.206 1.00 0.00 H new ATOM 0 HA GLU A 70 62.125 -7.380 1.529 1.00 0.00 H new ATOM 0 HB2 GLU A 70 60.636 -4.984 2.760 1.00 0.00 H new ATOM 0 HB3 GLU A 70 61.188 -5.032 1.097 1.00 0.00 H new ATOM 0 HG2 GLU A 70 59.803 -7.124 0.734 1.00 0.00 H new ATOM 0 HG3 GLU A 70 59.204 -6.985 2.374 1.00 0.00 H new ATOM 606 N THR A 71 64.169 -5.959 1.633 1.00 0.00 N ATOM 607 CA THR A 71 65.462 -5.220 1.783 1.00 0.00 C ATOM 608 C THR A 71 65.367 -3.845 1.116 1.00 0.00 C ATOM 609 O THR A 71 65.028 -3.740 -0.049 1.00 0.00 O ATOM 610 CB THR A 71 66.512 -6.082 1.075 1.00 0.00 C ATOM 611 OG1 THR A 71 66.003 -6.534 -0.173 1.00 0.00 O ATOM 612 CG2 THR A 71 66.859 -7.286 1.953 1.00 0.00 C ATOM 0 H THR A 71 64.069 -6.474 0.758 1.00 0.00 H new ATOM 0 HA THR A 71 65.714 -5.054 2.830 1.00 0.00 H new ATOM 0 HB THR A 71 67.408 -5.487 0.901 1.00 0.00 H new ATOM 0 HG1 THR A 71 65.499 -5.811 -0.602 1.00 0.00 H new ATOM 0 HG21 THR A 71 67.606 -7.900 1.450 1.00 0.00 H new ATOM 0 HG22 THR A 71 67.257 -6.938 2.906 1.00 0.00 H new ATOM 0 HG23 THR A 71 65.961 -7.879 2.129 1.00 0.00 H new ATOM 620 N THR A 72 65.665 -2.800 1.856 1.00 0.00 N ATOM 621 CA THR A 72 65.652 -1.420 1.277 1.00 0.00 C ATOM 622 C THR A 72 67.069 -0.994 0.889 1.00 0.00 C ATOM 623 O THR A 72 67.920 -0.810 1.742 1.00 0.00 O ATOM 624 CB THR A 72 65.107 -0.524 2.391 1.00 0.00 C ATOM 625 OG1 THR A 72 65.776 -0.817 3.609 1.00 0.00 O ATOM 626 CG2 THR A 72 63.608 -0.770 2.557 1.00 0.00 C ATOM 0 H THR A 72 65.918 -2.847 2.843 1.00 0.00 H new ATOM 0 HA THR A 72 65.045 -1.359 0.374 1.00 0.00 H new ATOM 0 HB THR A 72 65.275 0.521 2.130 1.00 0.00 H new ATOM 0 HG1 THR A 72 66.743 -0.845 3.452 1.00 0.00 H new ATOM 0 HG21 THR A 72 63.220 -0.131 3.351 1.00 0.00 H new ATOM 0 HG22 THR A 72 63.096 -0.539 1.623 1.00 0.00 H new ATOM 0 HG23 THR A 72 63.437 -1.815 2.816 1.00 0.00 H new ATOM 634 N LEU A 73 67.318 -0.840 -0.392 1.00 0.00 N ATOM 635 CA LEU A 73 68.680 -0.450 -0.870 1.00 0.00 C ATOM 636 C LEU A 73 68.743 1.059 -1.122 1.00 0.00 C ATOM 637 O LEU A 73 67.921 1.607 -1.837 1.00 0.00 O ATOM 638 CB LEU A 73 68.878 -1.216 -2.181 1.00 0.00 C ATOM 639 CG LEU A 73 69.139 -2.694 -1.877 1.00 0.00 C ATOM 640 CD1 LEU A 73 67.808 -3.418 -1.665 1.00 0.00 C ATOM 641 CD2 LEU A 73 69.882 -3.333 -3.053 1.00 0.00 C ATOM 0 H LEU A 73 66.627 -0.970 -1.131 1.00 0.00 H new ATOM 0 HA LEU A 73 69.453 -0.684 -0.138 1.00 0.00 H new ATOM 0 HB2 LEU A 73 67.994 -1.114 -2.811 1.00 0.00 H new ATOM 0 HB3 LEU A 73 69.716 -0.795 -2.737 1.00 0.00 H new ATOM 0 HG LEU A 73 69.744 -2.775 -0.974 1.00 0.00 H new ATOM 0 HD11 LEU A 73 67.996 -4.470 -1.449 1.00 0.00 H new ATOM 0 HD12 LEU A 73 67.277 -2.965 -0.828 1.00 0.00 H new ATOM 0 HD13 LEU A 73 67.201 -3.336 -2.567 1.00 0.00 H new ATOM 0 HD21 LEU A 73 70.068 -4.385 -2.837 1.00 0.00 H new ATOM 0 HD22 LEU A 73 69.276 -3.249 -3.955 1.00 0.00 H new ATOM 0 HD23 LEU A 73 70.832 -2.820 -3.205 1.00 0.00 H new ATOM 653 N ALA A 74 69.714 1.726 -0.538 1.00 0.00 N ATOM 654 CA ALA A 74 69.894 3.193 -0.776 1.00 0.00 C ATOM 655 C ALA A 74 71.382 3.544 -0.830 1.00 0.00 C ATOM 656 O ALA A 74 72.186 2.953 -0.133 1.00 0.00 O ATOM 657 CB ALA A 74 69.227 3.873 0.420 1.00 0.00 C ATOM 0 H ALA A 74 70.394 1.311 0.099 1.00 0.00 H new ATOM 0 HA ALA A 74 69.459 3.513 -1.723 1.00 0.00 H new ATOM 0 HB1 ALA A 74 69.316 4.955 0.320 1.00 0.00 H new ATOM 0 HB2 ALA A 74 68.173 3.598 0.454 1.00 0.00 H new ATOM 0 HB3 ALA A 74 69.716 3.552 1.340 1.00 0.00 H new ATOM 663 N SER A 75 71.744 4.499 -1.658 1.00 0.00 N ATOM 664 CA SER A 75 73.169 4.949 -1.744 1.00 0.00 C ATOM 665 C SER A 75 73.224 6.462 -1.977 1.00 0.00 C ATOM 666 O SER A 75 72.225 7.074 -2.310 1.00 0.00 O ATOM 667 CB SER A 75 73.760 4.190 -2.932 1.00 0.00 C ATOM 668 OG SER A 75 73.062 4.550 -4.116 1.00 0.00 O ATOM 0 H SER A 75 71.104 4.989 -2.283 1.00 0.00 H new ATOM 0 HA SER A 75 73.725 4.749 -0.828 1.00 0.00 H new ATOM 0 HB2 SER A 75 74.820 4.423 -3.036 1.00 0.00 H new ATOM 0 HB3 SER A 75 73.685 3.115 -2.765 1.00 0.00 H new ATOM 0 HG SER A 75 73.687 4.950 -4.755 1.00 0.00 H new ATOM 674 N GLY A 76 74.384 7.058 -1.807 1.00 0.00 N ATOM 675 CA GLY A 76 74.515 8.539 -1.982 1.00 0.00 C ATOM 676 C GLY A 76 75.963 8.976 -1.735 1.00 0.00 C ATOM 677 O GLY A 76 76.867 8.158 -1.694 1.00 0.00 O ATOM 0 H GLY A 76 75.248 6.578 -1.554 1.00 0.00 H new ATOM 0 HA2 GLY A 76 74.209 8.822 -2.989 1.00 0.00 H new ATOM 0 HA3 GLY A 76 73.849 9.054 -1.290 1.00 0.00 H new ATOM 681 N CYS A 77 76.174 10.263 -1.569 1.00 0.00 N ATOM 682 CA CYS A 77 77.561 10.810 -1.425 1.00 0.00 C ATOM 683 C CYS A 77 77.912 10.989 0.056 1.00 0.00 C ATOM 684 O CYS A 77 77.137 11.542 0.815 1.00 0.00 O ATOM 685 CB CYS A 77 77.521 12.176 -2.124 1.00 0.00 C ATOM 686 SG CYS A 77 77.872 11.984 -3.890 1.00 0.00 S ATOM 0 H CYS A 77 75.434 10.964 -1.527 1.00 0.00 H new ATOM 0 HA CYS A 77 78.310 10.145 -1.855 1.00 0.00 H new ATOM 0 HB2 CYS A 77 76.541 12.634 -1.988 1.00 0.00 H new ATOM 0 HB3 CYS A 77 78.252 12.846 -1.671 1.00 0.00 H new ATOM 691 N MET A 78 79.074 10.523 0.459 1.00 0.00 N ATOM 692 CA MET A 78 79.528 10.715 1.872 1.00 0.00 C ATOM 693 C MET A 78 80.489 11.904 1.959 1.00 0.00 C ATOM 694 O MET A 78 81.516 11.923 1.302 1.00 0.00 O ATOM 695 CB MET A 78 80.248 9.415 2.237 1.00 0.00 C ATOM 696 CG MET A 78 80.478 9.365 3.749 1.00 0.00 C ATOM 697 SD MET A 78 81.309 7.816 4.183 1.00 0.00 S ATOM 698 CE MET A 78 79.882 6.722 3.970 1.00 0.00 C ATOM 0 H MET A 78 79.729 10.015 -0.136 1.00 0.00 H new ATOM 0 HA MET A 78 78.699 10.925 2.548 1.00 0.00 H new ATOM 0 HB2 MET A 78 79.655 8.557 1.920 1.00 0.00 H new ATOM 0 HB3 MET A 78 81.201 9.355 1.711 1.00 0.00 H new ATOM 0 HG2 MET A 78 81.083 10.215 4.064 1.00 0.00 H new ATOM 0 HG3 MET A 78 79.526 9.439 4.275 1.00 0.00 H new ATOM 0 HE1 MET A 78 79.554 6.358 4.944 1.00 0.00 H new ATOM 0 HE2 MET A 78 79.069 7.272 3.496 1.00 0.00 H new ATOM 0 HE3 MET A 78 80.162 5.876 3.342 1.00 0.00 H new ATOM 708 N LYS A 79 80.156 12.890 2.765 1.00 0.00 N ATOM 709 CA LYS A 79 81.028 14.109 2.886 1.00 0.00 C ATOM 710 C LYS A 79 82.356 13.751 3.564 1.00 0.00 C ATOM 711 O LYS A 79 82.436 12.786 4.304 1.00 0.00 O ATOM 712 CB LYS A 79 80.243 15.138 3.725 1.00 0.00 C ATOM 713 CG LYS A 79 79.849 14.557 5.095 1.00 0.00 C ATOM 714 CD LYS A 79 79.776 15.674 6.148 1.00 0.00 C ATOM 715 CE LYS A 79 78.632 16.653 5.834 1.00 0.00 C ATOM 716 NZ LYS A 79 77.367 15.860 5.914 1.00 0.00 N ATOM 0 H LYS A 79 79.317 12.903 3.345 1.00 0.00 H new ATOM 0 HA LYS A 79 81.269 14.518 1.905 1.00 0.00 H new ATOM 0 HB2 LYS A 79 80.849 16.033 3.867 1.00 0.00 H new ATOM 0 HB3 LYS A 79 79.346 15.443 3.185 1.00 0.00 H new ATOM 0 HG2 LYS A 79 78.885 14.055 5.021 1.00 0.00 H new ATOM 0 HG3 LYS A 79 80.577 13.806 5.402 1.00 0.00 H new ATOM 0 HD2 LYS A 79 79.626 15.238 7.136 1.00 0.00 H new ATOM 0 HD3 LYS A 79 80.723 16.213 6.178 1.00 0.00 H new ATOM 0 HE2 LYS A 79 78.620 17.478 6.547 1.00 0.00 H new ATOM 0 HE3 LYS A 79 78.755 17.090 4.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 76.565 16.501 6.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 77.220 15.349 5.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 77.434 15.177 6.696 1.00 0.00 H new ATOM 994 N ARG A 97 71.901 -6.053 8.802 1.00 0.00 N ATOM 995 CA ARG A 97 72.072 -5.208 7.580 1.00 0.00 C ATOM 996 C ARG A 97 73.487 -5.371 7.007 1.00 0.00 C ATOM 997 O ARG A 97 74.372 -5.887 7.668 1.00 0.00 O ATOM 998 CB ARG A 97 71.809 -3.757 8.025 1.00 0.00 C ATOM 999 CG ARG A 97 72.797 -3.324 9.119 1.00 0.00 C ATOM 1000 CD ARG A 97 72.399 -1.947 9.651 1.00 0.00 C ATOM 1001 NE ARG A 97 73.495 -1.568 10.599 1.00 0.00 N ATOM 1002 CZ ARG A 97 74.669 -1.126 10.183 1.00 0.00 C ATOM 1003 NH1 ARG A 97 74.962 -0.983 8.908 1.00 0.00 N ATOM 1004 NH2 ARG A 97 75.575 -0.817 11.071 1.00 0.00 N ATOM 0 HA ARG A 97 71.383 -5.501 6.787 1.00 0.00 H new ATOM 0 HB2 ARG A 97 71.896 -3.089 7.168 1.00 0.00 H new ATOM 0 HB3 ARG A 97 70.788 -3.667 8.397 1.00 0.00 H new ATOM 0 HG2 ARG A 97 72.799 -4.052 9.930 1.00 0.00 H new ATOM 0 HG3 ARG A 97 73.810 -3.291 8.717 1.00 0.00 H new ATOM 0 HD2 ARG A 97 72.308 -1.222 8.842 1.00 0.00 H new ATOM 0 HD3 ARG A 97 71.434 -1.983 10.157 1.00 0.00 H new ATOM 0 HE ARG A 97 73.329 -1.654 11.602 1.00 0.00 H new ATOM 0 HH11 ARG A 97 74.270 -1.217 8.196 1.00 0.00 H new ATOM 0 HH12 ARG A 97 75.881 -0.638 8.632 1.00 0.00 H new ATOM 0 HH21 ARG A 97 75.370 -0.919 12.065 1.00 0.00 H new ATOM 0 HH22 ARG A 97 76.487 -0.474 10.771 1.00 0.00 H new ATOM 1018 N THR A 98 73.690 -4.932 5.787 1.00 0.00 N ATOM 1019 CA THR A 98 75.057 -4.941 5.179 1.00 0.00 C ATOM 1020 C THR A 98 75.372 -3.561 4.598 1.00 0.00 C ATOM 1021 O THR A 98 74.481 -2.857 4.158 1.00 0.00 O ATOM 1022 CB THR A 98 74.998 -5.993 4.070 1.00 0.00 C ATOM 1023 OG1 THR A 98 74.419 -7.185 4.579 1.00 0.00 O ATOM 1024 CG2 THR A 98 76.413 -6.287 3.569 1.00 0.00 C ATOM 0 H THR A 98 72.957 -4.564 5.181 1.00 0.00 H new ATOM 0 HA THR A 98 75.835 -5.171 5.907 1.00 0.00 H new ATOM 0 HB THR A 98 74.392 -5.618 3.246 1.00 0.00 H new ATOM 0 HG1 THR A 98 75.105 -7.882 4.640 1.00 0.00 H new ATOM 0 HG21 THR A 98 76.371 -7.037 2.779 1.00 0.00 H new ATOM 0 HG22 THR A 98 76.858 -5.372 3.178 1.00 0.00 H new ATOM 0 HG23 THR A 98 77.020 -6.662 4.393 1.00 0.00 H new ATOM 1032 N ILE A 99 76.628 -3.176 4.597 1.00 0.00 N ATOM 1033 CA ILE A 99 77.015 -1.818 4.101 1.00 0.00 C ATOM 1034 C ILE A 99 78.356 -1.890 3.354 1.00 0.00 C ATOM 1035 O ILE A 99 79.149 -2.787 3.581 1.00 0.00 O ATOM 1036 CB ILE A 99 77.093 -0.929 5.361 1.00 0.00 C ATOM 1037 CG1 ILE A 99 77.413 0.516 4.956 1.00 0.00 C ATOM 1038 CG2 ILE A 99 78.169 -1.437 6.331 1.00 0.00 C ATOM 1039 CD1 ILE A 99 77.152 1.453 6.137 1.00 0.00 C ATOM 0 H ILE A 99 77.406 -3.750 4.921 1.00 0.00 H new ATOM 0 HA ILE A 99 76.299 -1.410 3.388 1.00 0.00 H new ATOM 0 HB ILE A 99 76.127 -0.968 5.865 1.00 0.00 H new ATOM 0 HG12 ILE A 99 78.454 0.594 4.641 1.00 0.00 H new ATOM 0 HG13 ILE A 99 76.799 0.809 4.104 1.00 0.00 H new ATOM 0 HG21 ILE A 99 78.201 -0.792 7.209 1.00 0.00 H new ATOM 0 HG22 ILE A 99 77.931 -2.455 6.638 1.00 0.00 H new ATOM 0 HG23 ILE A 99 79.140 -1.425 5.836 1.00 0.00 H new ATOM 0 HD11 ILE A 99 77.380 2.478 5.845 1.00 0.00 H new ATOM 0 HD12 ILE A 99 76.105 1.384 6.431 1.00 0.00 H new ATOM 0 HD13 ILE A 99 77.785 1.165 6.977 1.00 0.00 H new ATOM 1051 N GLU A 100 78.597 -0.950 2.468 1.00 0.00 N ATOM 1052 CA GLU A 100 79.865 -0.951 1.670 1.00 0.00 C ATOM 1053 C GLU A 100 80.323 0.483 1.382 1.00 0.00 C ATOM 1054 O GLU A 100 79.516 1.394 1.309 1.00 0.00 O ATOM 1055 CB GLU A 100 79.516 -1.673 0.367 1.00 0.00 C ATOM 1056 CG GLU A 100 79.225 -3.147 0.655 1.00 0.00 C ATOM 1057 CD GLU A 100 79.145 -3.919 -0.664 1.00 0.00 C ATOM 1058 OE1 GLU A 100 78.150 -3.770 -1.354 1.00 0.00 O ATOM 1059 OE2 GLU A 100 80.078 -4.645 -0.960 1.00 0.00 O ATOM 0 H GLU A 100 77.964 -0.177 2.263 1.00 0.00 H new ATOM 0 HA GLU A 100 80.681 -1.439 2.203 1.00 0.00 H new ATOM 0 HB2 GLU A 100 78.648 -1.205 -0.098 1.00 0.00 H new ATOM 0 HB3 GLU A 100 80.341 -1.587 -0.340 1.00 0.00 H new ATOM 0 HG2 GLU A 100 80.008 -3.566 1.287 1.00 0.00 H new ATOM 0 HG3 GLU A 100 78.287 -3.243 1.202 1.00 0.00 H new ATOM 1066 N CYS A 101 81.614 0.674 1.218 1.00 0.00 N ATOM 1067 CA CYS A 101 82.161 2.025 0.868 1.00 0.00 C ATOM 1068 C CYS A 101 83.341 1.876 -0.104 1.00 0.00 C ATOM 1069 O CYS A 101 84.067 0.898 -0.048 1.00 0.00 O ATOM 1070 CB CYS A 101 82.597 2.664 2.203 1.00 0.00 C ATOM 1071 SG CYS A 101 83.863 1.666 3.051 1.00 0.00 S ATOM 0 H CYS A 101 82.318 -0.058 1.313 1.00 0.00 H new ATOM 0 HA CYS A 101 81.424 2.653 0.367 1.00 0.00 H new ATOM 0 HB2 CYS A 101 82.988 3.664 2.016 1.00 0.00 H new ATOM 0 HB3 CYS A 101 81.729 2.777 2.852 1.00 0.00 H new ATOM 0 HG CYS A 101 84.502 0.944 2.179 1.00 0.00 H new ATOM 1076 N CYS A 102 83.533 2.835 -0.983 1.00 0.00 N ATOM 1077 CA CYS A 102 84.570 2.686 -2.061 1.00 0.00 C ATOM 1078 C CYS A 102 85.012 4.053 -2.597 1.00 0.00 C ATOM 1079 O CYS A 102 84.202 4.936 -2.813 1.00 0.00 O ATOM 1080 CB CYS A 102 83.940 1.820 -3.174 1.00 0.00 C ATOM 1081 SG CYS A 102 82.345 2.487 -3.738 1.00 0.00 S ATOM 0 H CYS A 102 83.017 3.715 -1.001 1.00 0.00 H new ATOM 0 HA CYS A 102 85.468 2.209 -1.669 1.00 0.00 H new ATOM 0 HB2 CYS A 102 84.626 1.760 -4.019 1.00 0.00 H new ATOM 0 HB3 CYS A 102 83.798 0.804 -2.806 1.00 0.00 H new ATOM 1086 N ARG A 103 86.302 4.218 -2.805 1.00 0.00 N ATOM 1087 CA ARG A 103 86.866 5.550 -3.194 1.00 0.00 C ATOM 1088 C ARG A 103 87.303 5.543 -4.669 1.00 0.00 C ATOM 1089 O ARG A 103 88.429 5.882 -5.000 1.00 0.00 O ATOM 1090 CB ARG A 103 88.069 5.741 -2.261 1.00 0.00 C ATOM 1091 CG ARG A 103 88.558 7.189 -2.336 1.00 0.00 C ATOM 1092 CD ARG A 103 89.850 7.332 -1.528 1.00 0.00 C ATOM 1093 NE ARG A 103 90.423 8.654 -1.939 1.00 0.00 N ATOM 1094 CZ ARG A 103 89.938 9.804 -1.501 1.00 0.00 C ATOM 1095 NH1 ARG A 103 88.904 9.874 -0.692 1.00 0.00 N ATOM 1096 NH2 ARG A 103 90.505 10.912 -1.894 1.00 0.00 N ATOM 0 H ARG A 103 86.994 3.474 -2.720 1.00 0.00 H new ATOM 0 HA ARG A 103 86.140 6.357 -3.098 1.00 0.00 H new ATOM 0 HB2 ARG A 103 87.789 5.495 -1.237 1.00 0.00 H new ATOM 0 HB3 ARG A 103 88.872 5.061 -2.544 1.00 0.00 H new ATOM 0 HG2 ARG A 103 88.732 7.472 -3.374 1.00 0.00 H new ATOM 0 HG3 ARG A 103 87.795 7.863 -1.945 1.00 0.00 H new ATOM 0 HD2 ARG A 103 89.650 7.305 -0.457 1.00 0.00 H new ATOM 0 HD3 ARG A 103 90.542 6.518 -1.744 1.00 0.00 H new ATOM 0 HE ARG A 103 91.216 8.668 -2.580 1.00 0.00 H new ATOM 0 HH11 ARG A 103 88.443 9.020 -0.378 1.00 0.00 H new ATOM 0 HH12 ARG A 103 88.562 10.782 -0.378 1.00 0.00 H new ATOM 0 HH21 ARG A 103 91.305 10.879 -2.526 1.00 0.00 H new ATOM 0 HH22 ARG A 103 90.148 11.811 -1.569 1.00 0.00 H new ATOM 1110 N THR A 104 86.411 5.157 -5.550 1.00 0.00 N ATOM 1111 CA THR A 104 86.702 5.206 -7.019 1.00 0.00 C ATOM 1112 C THR A 104 85.413 5.480 -7.797 1.00 0.00 C ATOM 1113 O THR A 104 84.333 5.133 -7.361 1.00 0.00 O ATOM 1114 CB THR A 104 87.277 3.828 -7.360 1.00 0.00 C ATOM 1115 OG1 THR A 104 86.428 2.817 -6.841 1.00 0.00 O ATOM 1116 CG2 THR A 104 88.671 3.690 -6.745 1.00 0.00 C ATOM 0 H THR A 104 85.483 4.806 -5.311 1.00 0.00 H new ATOM 0 HA THR A 104 87.400 6.001 -7.282 1.00 0.00 H new ATOM 0 HB THR A 104 87.346 3.722 -8.443 1.00 0.00 H new ATOM 0 HG1 THR A 104 86.796 1.936 -7.061 1.00 0.00 H new ATOM 0 HG21 THR A 104 89.080 2.709 -6.988 1.00 0.00 H new ATOM 0 HG22 THR A 104 89.324 4.465 -7.146 1.00 0.00 H new ATOM 0 HG23 THR A 104 88.603 3.797 -5.662 1.00 0.00 H new ATOM 1124 N ASN A 105 85.526 6.095 -8.950 1.00 0.00 N ATOM 1125 CA ASN A 105 84.323 6.713 -9.610 1.00 0.00 C ATOM 1126 C ASN A 105 83.255 5.662 -9.944 1.00 0.00 C ATOM 1127 O ASN A 105 83.546 4.610 -10.482 1.00 0.00 O ATOM 1128 CB ASN A 105 84.833 7.408 -10.887 1.00 0.00 C ATOM 1129 CG ASN A 105 85.532 6.405 -11.816 1.00 0.00 C ATOM 1130 OD1 ASN A 105 84.888 5.575 -12.428 1.00 0.00 O ATOM 1131 ND2 ASN A 105 86.830 6.448 -11.945 1.00 0.00 N ATOM 0 H ASN A 105 86.400 6.198 -9.466 1.00 0.00 H new ATOM 0 HA ASN A 105 83.843 7.425 -8.938 1.00 0.00 H new ATOM 0 HB2 ASN A 105 83.998 7.873 -11.411 1.00 0.00 H new ATOM 0 HB3 ASN A 105 85.526 8.206 -10.619 1.00 0.00 H new ATOM 0 HD21 ASN A 105 87.304 5.785 -12.559 1.00 0.00 H new ATOM 0 HD22 ASN A 105 87.371 7.144 -11.432 1.00 0.00 H new ATOM 1138 N LEU A 106 82.010 5.959 -9.617 1.00 0.00 N ATOM 1139 CA LEU A 106 80.857 5.029 -9.890 1.00 0.00 C ATOM 1140 C LEU A 106 81.118 3.615 -9.347 1.00 0.00 C ATOM 1141 O LEU A 106 80.575 2.649 -9.856 1.00 0.00 O ATOM 1142 CB LEU A 106 80.693 4.986 -11.419 1.00 0.00 C ATOM 1143 CG LEU A 106 80.379 6.386 -11.962 1.00 0.00 C ATOM 1144 CD1 LEU A 106 80.465 6.369 -13.490 1.00 0.00 C ATOM 1145 CD2 LEU A 106 78.967 6.800 -11.536 1.00 0.00 C ATOM 0 H LEU A 106 81.741 6.830 -9.161 1.00 0.00 H new ATOM 0 HA LEU A 106 79.957 5.388 -9.391 1.00 0.00 H new ATOM 0 HB2 LEU A 106 81.606 4.607 -11.879 1.00 0.00 H new ATOM 0 HB3 LEU A 106 79.892 4.297 -11.686 1.00 0.00 H new ATOM 0 HG LEU A 106 81.100 7.099 -11.562 1.00 0.00 H new ATOM 0 HD11 LEU A 106 80.242 7.363 -13.878 1.00 0.00 H new ATOM 0 HD12 LEU A 106 81.470 6.077 -13.795 1.00 0.00 H new ATOM 0 HD13 LEU A 106 79.744 5.654 -13.887 1.00 0.00 H new ATOM 0 HD21 LEU A 106 78.747 7.795 -11.923 1.00 0.00 H new ATOM 0 HD22 LEU A 106 78.244 6.088 -11.933 1.00 0.00 H new ATOM 0 HD23 LEU A 106 78.904 6.812 -10.448 1.00 0.00 H new ATOM 1157 N CYS A 107 81.939 3.493 -8.324 1.00 0.00 N ATOM 1158 CA CYS A 107 82.186 2.146 -7.698 1.00 0.00 C ATOM 1159 C CYS A 107 80.904 1.562 -7.081 1.00 0.00 C ATOM 1160 O CYS A 107 80.806 0.361 -6.897 1.00 0.00 O ATOM 1161 CB CYS A 107 83.273 2.341 -6.625 1.00 0.00 C ATOM 1162 SG CYS A 107 82.778 3.563 -5.372 1.00 0.00 S ATOM 0 H CYS A 107 82.448 4.266 -7.896 1.00 0.00 H new ATOM 0 HA CYS A 107 82.510 1.433 -8.456 1.00 0.00 H new ATOM 0 HB2 CYS A 107 83.479 1.387 -6.140 1.00 0.00 H new ATOM 0 HB3 CYS A 107 84.199 2.664 -7.101 1.00 0.00 H new ATOM 1167 N ASN A 108 79.933 2.393 -6.765 1.00 0.00 N ATOM 1168 CA ASN A 108 78.646 1.882 -6.186 1.00 0.00 C ATOM 1169 C ASN A 108 77.608 1.615 -7.285 1.00 0.00 C ATOM 1170 O ASN A 108 76.693 0.836 -7.087 1.00 0.00 O ATOM 1171 CB ASN A 108 78.160 2.983 -5.235 1.00 0.00 C ATOM 1172 CG ASN A 108 78.724 2.743 -3.831 1.00 0.00 C ATOM 1173 OD1 ASN A 108 79.322 3.620 -3.243 1.00 0.00 O ATOM 1174 ND2 ASN A 108 78.554 1.580 -3.264 1.00 0.00 N ATOM 0 H ASN A 108 79.978 3.405 -6.884 1.00 0.00 H new ATOM 0 HA ASN A 108 78.791 0.933 -5.669 1.00 0.00 H new ATOM 0 HB2 ASN A 108 78.477 3.959 -5.602 1.00 0.00 H new ATOM 0 HB3 ASN A 108 77.071 2.993 -5.202 1.00 0.00 H new ATOM 0 HD21 ASN A 108 78.923 1.410 -2.329 1.00 0.00 H new ATOM 0 HD22 ASN A 108 78.052 0.841 -3.756 1.00 0.00 H new ATOM 1181 N GLN A 109 77.736 2.249 -8.437 1.00 0.00 N ATOM 1182 CA GLN A 109 76.722 2.072 -9.536 1.00 0.00 C ATOM 1183 C GLN A 109 76.650 0.603 -9.979 1.00 0.00 C ATOM 1184 O GLN A 109 75.586 0.097 -10.288 1.00 0.00 O ATOM 1185 CB GLN A 109 77.201 2.951 -10.698 1.00 0.00 C ATOM 1186 CG GLN A 109 76.108 3.037 -11.765 1.00 0.00 C ATOM 1187 CD GLN A 109 76.571 3.953 -12.899 1.00 0.00 C ATOM 1188 OE1 GLN A 109 76.486 5.160 -12.792 1.00 0.00 O ATOM 1189 NE2 GLN A 109 77.062 3.427 -13.987 1.00 0.00 N ATOM 0 H GLN A 109 78.503 2.883 -8.662 1.00 0.00 H new ATOM 0 HA GLN A 109 75.724 2.354 -9.200 1.00 0.00 H new ATOM 0 HB2 GLN A 109 77.447 3.949 -10.334 1.00 0.00 H new ATOM 0 HB3 GLN A 109 78.112 2.536 -11.129 1.00 0.00 H new ATOM 0 HG2 GLN A 109 75.886 2.043 -12.154 1.00 0.00 H new ATOM 0 HG3 GLN A 109 75.187 3.421 -11.327 1.00 0.00 H new ATOM 0 HE21 GLN A 109 77.133 2.413 -14.076 1.00 0.00 H new ATOM 0 HE22 GLN A 109 77.375 4.029 -14.748 1.00 0.00 H new ATOM 1198 N TYR A 110 77.779 -0.071 -10.009 1.00 0.00 N ATOM 1199 CA TYR A 110 77.803 -1.521 -10.384 1.00 0.00 C ATOM 1200 C TYR A 110 77.899 -2.426 -9.143 1.00 0.00 C ATOM 1201 O TYR A 110 78.221 -3.594 -9.265 1.00 0.00 O ATOM 1202 CB TYR A 110 79.052 -1.677 -11.250 1.00 0.00 C ATOM 1203 CG TYR A 110 79.000 -0.882 -12.534 1.00 0.00 C ATOM 1204 CD1 TYR A 110 78.033 -1.205 -13.536 1.00 0.00 C ATOM 1205 CD2 TYR A 110 79.917 0.194 -12.747 1.00 0.00 C ATOM 1206 CE1 TYR A 110 77.984 -0.454 -14.750 1.00 0.00 C ATOM 1207 CE2 TYR A 110 79.868 0.946 -13.960 1.00 0.00 C ATOM 1208 CZ TYR A 110 78.901 0.622 -14.962 1.00 0.00 C ATOM 1209 OH TYR A 110 78.854 1.348 -16.135 1.00 0.00 O ATOM 0 H TYR A 110 78.692 0.327 -9.787 1.00 0.00 H new ATOM 0 HA TYR A 110 76.890 -1.815 -10.902 1.00 0.00 H new ATOM 0 HB2 TYR A 110 79.924 -1.366 -10.675 1.00 0.00 H new ATOM 0 HB3 TYR A 110 79.188 -2.731 -11.490 1.00 0.00 H new ATOM 0 HD1 TYR A 110 77.339 -2.017 -13.375 1.00 0.00 H new ATOM 0 HD2 TYR A 110 80.647 0.438 -11.990 1.00 0.00 H new ATOM 0 HE1 TYR A 110 77.254 -0.699 -15.508 1.00 0.00 H new ATOM 0 HE2 TYR A 110 80.561 1.759 -14.120 1.00 0.00 H new ATOM 0 HH TYR A 110 79.545 2.043 -16.117 1.00 0.00 H new ATOM 1219 N LEU A 111 77.624 -1.903 -7.964 1.00 0.00 N ATOM 1220 CA LEU A 111 77.811 -2.699 -6.709 1.00 0.00 C ATOM 1221 C LEU A 111 76.455 -3.003 -6.064 1.00 0.00 C ATOM 1222 O LEU A 111 75.769 -2.106 -5.604 1.00 0.00 O ATOM 1223 CB LEU A 111 78.651 -1.799 -5.798 1.00 0.00 C ATOM 1224 CG LEU A 111 79.087 -2.582 -4.557 1.00 0.00 C ATOM 1225 CD1 LEU A 111 80.225 -3.535 -4.927 1.00 0.00 C ATOM 1226 CD2 LEU A 111 79.568 -1.606 -3.482 1.00 0.00 C ATOM 0 H LEU A 111 77.277 -0.955 -7.821 1.00 0.00 H new ATOM 0 HA LEU A 111 78.292 -3.659 -6.895 1.00 0.00 H new ATOM 0 HB2 LEU A 111 79.526 -1.436 -6.337 1.00 0.00 H new ATOM 0 HB3 LEU A 111 78.073 -0.924 -5.503 1.00 0.00 H new ATOM 0 HG LEU A 111 78.243 -3.157 -4.175 1.00 0.00 H new ATOM 0 HD11 LEU A 111 80.535 -4.092 -4.043 1.00 0.00 H new ATOM 0 HD12 LEU A 111 79.882 -4.231 -5.693 1.00 0.00 H new ATOM 0 HD13 LEU A 111 81.070 -2.962 -5.309 1.00 0.00 H new ATOM 0 HD21 LEU A 111 79.879 -2.163 -2.598 1.00 0.00 H new ATOM 0 HD22 LEU A 111 80.412 -1.031 -3.864 1.00 0.00 H new ATOM 0 HD23 LEU A 111 78.757 -0.928 -3.217 1.00 0.00 H new ATOM 1238 N GLN A 112 76.073 -4.260 -6.034 1.00 0.00 N ATOM 1239 CA GLN A 112 74.838 -4.671 -5.296 1.00 0.00 C ATOM 1240 C GLN A 112 75.208 -5.186 -3.891 1.00 0.00 C ATOM 1241 O GLN A 112 75.962 -6.139 -3.794 1.00 0.00 O ATOM 1242 CB GLN A 112 74.236 -5.803 -6.132 1.00 0.00 C ATOM 1243 CG GLN A 112 72.772 -6.007 -5.739 1.00 0.00 C ATOM 1244 CD GLN A 112 72.074 -6.858 -6.801 1.00 0.00 C ATOM 1245 OE1 GLN A 112 72.390 -8.019 -6.970 1.00 0.00 O ATOM 1246 NE2 GLN A 112 71.128 -6.327 -7.526 1.00 0.00 N ATOM 0 H GLN A 112 76.570 -5.023 -6.494 1.00 0.00 H new ATOM 0 HA GLN A 112 74.142 -3.843 -5.163 1.00 0.00 H new ATOM 0 HB2 GLN A 112 74.308 -5.564 -7.193 1.00 0.00 H new ATOM 0 HB3 GLN A 112 74.797 -6.724 -5.974 1.00 0.00 H new ATOM 0 HG2 GLN A 112 72.710 -6.496 -4.767 1.00 0.00 H new ATOM 0 HG3 GLN A 112 72.272 -5.043 -5.643 1.00 0.00 H new ATOM 0 HE21 GLN A 112 70.863 -5.352 -7.384 1.00 0.00 H new ATOM 0 HE22 GLN A 112 70.654 -6.887 -8.235 1.00 0.00 H new ATOM 1255 N PRO A 113 74.688 -4.561 -2.839 1.00 0.00 N ATOM 1256 CA PRO A 113 74.923 -5.082 -1.463 1.00 0.00 C ATOM 1257 C PRO A 113 74.159 -6.394 -1.254 1.00 0.00 C ATOM 1258 O PRO A 113 73.095 -6.592 -1.817 1.00 0.00 O ATOM 1259 CB PRO A 113 74.382 -3.982 -0.550 1.00 0.00 C ATOM 1260 CG PRO A 113 73.396 -3.234 -1.383 1.00 0.00 C ATOM 1261 CD PRO A 113 73.858 -3.338 -2.811 1.00 0.00 C ATOM 0 HA PRO A 113 75.972 -5.303 -1.266 1.00 0.00 H new ATOM 0 HB2 PRO A 113 73.909 -4.403 0.337 1.00 0.00 H new ATOM 0 HB3 PRO A 113 75.182 -3.328 -0.204 1.00 0.00 H new ATOM 0 HG2 PRO A 113 72.397 -3.655 -1.269 1.00 0.00 H new ATOM 0 HG3 PRO A 113 73.340 -2.191 -1.071 1.00 0.00 H new ATOM 0 HD2 PRO A 113 73.015 -3.414 -3.497 1.00 0.00 H new ATOM 0 HD3 PRO A 113 74.433 -2.461 -3.108 1.00 0.00 H new ATOM 1269 N THR A 114 74.698 -7.283 -0.449 1.00 0.00 N ATOM 1270 CA THR A 114 74.012 -8.582 -0.165 1.00 0.00 C ATOM 1271 C THR A 114 74.149 -8.937 1.319 1.00 0.00 C ATOM 1272 O THR A 114 75.124 -8.576 1.957 1.00 0.00 O ATOM 1273 CB THR A 114 74.732 -9.614 -1.035 1.00 0.00 C ATOM 1274 OG1 THR A 114 76.130 -9.534 -0.803 1.00 0.00 O ATOM 1275 CG2 THR A 114 74.440 -9.333 -2.510 1.00 0.00 C ATOM 0 H THR A 114 75.592 -7.160 0.026 1.00 0.00 H new ATOM 0 HA THR A 114 72.945 -8.542 -0.385 1.00 0.00 H new ATOM 0 HB THR A 114 74.379 -10.613 -0.781 1.00 0.00 H new ATOM 0 HG1 THR A 114 76.592 -10.196 -1.359 1.00 0.00 H new ATOM 0 HG21 THR A 114 74.953 -10.069 -3.129 1.00 0.00 H new ATOM 0 HG22 THR A 114 73.366 -9.396 -2.687 1.00 0.00 H new ATOM 0 HG23 THR A 114 74.792 -8.334 -2.767 1.00 0.00 H new ATOM 1283 N LEU A 115 73.178 -9.639 1.862 1.00 0.00 N ATOM 1284 CA LEU A 115 73.233 -10.029 3.312 1.00 0.00 C ATOM 1285 C LEU A 115 74.299 -11.119 3.527 1.00 0.00 C ATOM 1286 O LEU A 115 74.541 -11.902 2.627 1.00 0.00 O ATOM 1287 CB LEU A 115 71.841 -10.574 3.652 1.00 0.00 C ATOM 1288 CG LEU A 115 70.899 -9.409 3.962 1.00 0.00 C ATOM 1289 CD1 LEU A 115 69.448 -9.877 3.833 1.00 0.00 C ATOM 1290 CD2 LEU A 115 71.150 -8.915 5.387 1.00 0.00 C ATOM 0 H LEU A 115 72.348 -9.959 1.363 1.00 0.00 H new ATOM 0 HA LEU A 115 73.498 -9.184 3.947 1.00 0.00 H new ATOM 0 HB2 LEU A 115 71.453 -11.157 2.817 1.00 0.00 H new ATOM 0 HB3 LEU A 115 71.901 -11.245 4.509 1.00 0.00 H new ATOM 0 HG LEU A 115 71.083 -8.597 3.258 1.00 0.00 H new ATOM 0 HD11 LEU A 115 68.777 -9.047 4.054 1.00 0.00 H new ATOM 0 HD12 LEU A 115 69.268 -10.229 2.817 1.00 0.00 H new ATOM 0 HD13 LEU A 115 69.264 -10.689 4.536 1.00 0.00 H new ATOM 0 HD21 LEU A 115 70.479 -8.085 5.608 1.00 0.00 H new ATOM 0 HD22 LEU A 115 70.967 -9.727 6.091 1.00 0.00 H new ATOM 0 HD23 LEU A 115 72.183 -8.581 5.479 1.00 0.00 H new