USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=15 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= -4.67 K(o=-4.5,f=-8.8!) USER MOD Set 1.2: A 52 THR OG1 : rot -13:sc= 0.156 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 K(o=0,f=-0.73) USER MOD Single : A 55 THR OG1 : rot 143:sc= 0.469 USER MOD Single : A 56 ASN : amide:sc= 0.395 K(o=0.4,f=-6!) USER MOD Single : A 58 HIS :FLIP no HE2:sc= -1.53 F(o=-2.3,f=-1.5) USER MOD Single : A 68 GLN : amide:sc= -0.0913 X(o=-0.091,f=-0.51) USER MOD Single : A 71 THR OG1 : rot 43:sc= 0.188 USER MOD Single : A 72 THR OG1 : rot 36:sc= 0.387 USER MOD Single : A 75 SER OG : rot -125:sc= -0.213 USER MOD Single : A 78 MET CE :methyl -109:sc= -2.11 (180deg=-7.09!) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 98 THR OG1 : rot -104:sc= -0.631 USER MOD Single : A 101 CYS SG : rot 21:sc= 0.0138 USER MOD Single : A 104 THR OG1 : rot 180:sc= -0.887 USER MOD Single : A 105 ASN : amide:sc= -0.702 K(o=-0.7,f=-1.8) USER MOD Single : A 108 ASN : amide:sc= -2.02 K(o=-2,f=-2.8) USER MOD Single : A 109 GLN :FLIP amide:sc= 0.491 F(o=-0.0099,f=0.49) USER MOD Single : A 110 TYR OH : rot 180:sc= 0 USER MOD Single : A 112 GLN : amide:sc= -0.0336 X(o=-0.034,f=0) USER MOD Single : A 114 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 84 N PRO A 34 86.406 18.636 -5.062 1.00 0.00 N ATOM 85 CA PRO A 34 85.558 17.521 -5.594 1.00 0.00 C ATOM 86 C PRO A 34 86.245 16.823 -6.778 1.00 0.00 C ATOM 87 O PRO A 34 86.717 17.475 -7.693 1.00 0.00 O ATOM 88 CB PRO A 34 84.286 18.243 -6.060 1.00 0.00 C ATOM 89 CG PRO A 34 84.290 19.511 -5.280 1.00 0.00 C ATOM 90 CD PRO A 34 85.727 19.932 -5.253 1.00 0.00 C ATOM 0 HA PRO A 34 85.369 16.741 -4.856 1.00 0.00 H new ATOM 0 HB2 PRO A 34 84.305 18.434 -7.133 1.00 0.00 H new ATOM 0 HB3 PRO A 34 83.393 17.651 -5.857 1.00 0.00 H new ATOM 0 HG2 PRO A 34 83.664 20.268 -5.751 1.00 0.00 H new ATOM 0 HG3 PRO A 34 83.902 19.358 -4.273 1.00 0.00 H new ATOM 0 HD2 PRO A 34 86.029 20.422 -6.179 1.00 0.00 H new ATOM 0 HD3 PRO A 34 85.936 20.629 -4.441 1.00 0.00 H new ATOM 98 N PHE A 35 86.305 15.511 -6.757 1.00 0.00 N ATOM 99 CA PHE A 35 86.628 14.737 -8.002 1.00 0.00 C ATOM 100 C PHE A 35 86.125 13.289 -7.882 1.00 0.00 C ATOM 101 O PHE A 35 86.864 12.341 -8.094 1.00 0.00 O ATOM 102 CB PHE A 35 88.158 14.794 -8.147 1.00 0.00 C ATOM 103 CG PHE A 35 88.923 14.273 -6.951 1.00 0.00 C ATOM 104 CD1 PHE A 35 89.230 15.150 -5.869 1.00 0.00 C ATOM 105 CD2 PHE A 35 89.342 12.906 -6.902 1.00 0.00 C ATOM 106 CE1 PHE A 35 89.955 14.666 -4.736 1.00 0.00 C ATOM 107 CE2 PHE A 35 90.068 12.421 -5.770 1.00 0.00 C ATOM 108 CZ PHE A 35 90.373 13.300 -4.687 1.00 0.00 C ATOM 0 H PHE A 35 86.143 14.940 -5.927 1.00 0.00 H new ATOM 0 HA PHE A 35 86.139 15.157 -8.881 1.00 0.00 H new ATOM 0 HB2 PHE A 35 88.448 14.219 -9.026 1.00 0.00 H new ATOM 0 HB3 PHE A 35 88.454 15.827 -8.330 1.00 0.00 H new ATOM 0 HD1 PHE A 35 88.914 16.182 -5.906 1.00 0.00 H new ATOM 0 HD2 PHE A 35 89.110 12.240 -7.720 1.00 0.00 H new ATOM 0 HE1 PHE A 35 90.187 15.332 -3.918 1.00 0.00 H new ATOM 0 HE2 PHE A 35 90.386 11.389 -5.734 1.00 0.00 H new ATOM 0 HZ PHE A 35 90.919 12.933 -3.831 1.00 0.00 H new ATOM 118 N LEU A 36 84.863 13.120 -7.548 1.00 0.00 N ATOM 119 CA LEU A 36 84.283 11.749 -7.390 1.00 0.00 C ATOM 120 C LEU A 36 82.761 11.798 -7.539 1.00 0.00 C ATOM 121 O LEU A 36 82.075 12.396 -6.730 1.00 0.00 O ATOM 122 CB LEU A 36 84.673 11.320 -5.975 1.00 0.00 C ATOM 123 CG LEU A 36 84.336 9.840 -5.773 1.00 0.00 C ATOM 124 CD1 LEU A 36 85.320 8.977 -6.564 1.00 0.00 C ATOM 125 CD2 LEU A 36 84.437 9.496 -4.285 1.00 0.00 C ATOM 0 H LEU A 36 84.207 13.882 -7.377 1.00 0.00 H new ATOM 0 HA LEU A 36 84.651 11.053 -8.144 1.00 0.00 H new ATOM 0 HB2 LEU A 36 85.738 11.485 -5.815 1.00 0.00 H new ATOM 0 HB3 LEU A 36 84.143 11.927 -5.241 1.00 0.00 H new ATOM 0 HG LEU A 36 83.323 9.647 -6.125 1.00 0.00 H new ATOM 0 HD11 LEU A 36 85.079 7.924 -6.419 1.00 0.00 H new ATOM 0 HD12 LEU A 36 85.249 9.223 -7.624 1.00 0.00 H new ATOM 0 HD13 LEU A 36 86.334 9.168 -6.214 1.00 0.00 H new ATOM 0 HD21 LEU A 36 84.198 8.443 -4.138 1.00 0.00 H new ATOM 0 HD22 LEU A 36 85.451 9.690 -3.935 1.00 0.00 H new ATOM 0 HD23 LEU A 36 83.735 10.110 -3.721 1.00 0.00 H new ATOM 137 N LYS A 37 82.239 11.173 -8.572 1.00 0.00 N ATOM 138 CA LYS A 37 80.757 11.119 -8.772 1.00 0.00 C ATOM 139 C LYS A 37 80.207 9.773 -8.293 1.00 0.00 C ATOM 140 O LYS A 37 80.735 8.729 -8.635 1.00 0.00 O ATOM 141 CB LYS A 37 80.558 11.269 -10.281 1.00 0.00 C ATOM 142 CG LYS A 37 79.074 11.483 -10.584 1.00 0.00 C ATOM 143 CD LYS A 37 78.891 11.769 -12.075 1.00 0.00 C ATOM 144 CE LYS A 37 79.064 10.474 -12.871 1.00 0.00 C ATOM 145 NZ LYS A 37 79.220 10.910 -14.286 1.00 0.00 N ATOM 0 H LYS A 37 82.784 10.695 -9.290 1.00 0.00 H new ATOM 0 HA LYS A 37 80.236 11.894 -8.210 1.00 0.00 H new ATOM 0 HB2 LYS A 37 81.141 12.112 -10.653 1.00 0.00 H new ATOM 0 HB3 LYS A 37 80.920 10.379 -10.796 1.00 0.00 H new ATOM 0 HG2 LYS A 37 78.503 10.599 -10.300 1.00 0.00 H new ATOM 0 HG3 LYS A 37 78.688 12.314 -9.994 1.00 0.00 H new ATOM 0 HD2 LYS A 37 77.902 12.190 -12.256 1.00 0.00 H new ATOM 0 HD3 LYS A 37 79.618 12.511 -12.405 1.00 0.00 H new ATOM 0 HE2 LYS A 37 79.936 9.916 -12.532 1.00 0.00 H new ATOM 0 HE3 LYS A 37 78.201 9.819 -12.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 79.344 10.076 -14.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 78.372 11.433 -14.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 80.054 11.526 -14.370 1.00 0.00 H new ATOM 159 N CYS A 38 79.154 9.799 -7.506 1.00 0.00 N ATOM 160 CA CYS A 38 78.563 8.529 -6.968 1.00 0.00 C ATOM 161 C CYS A 38 77.149 8.336 -7.524 1.00 0.00 C ATOM 162 O CYS A 38 76.397 9.287 -7.644 1.00 0.00 O ATOM 163 CB CYS A 38 78.495 8.701 -5.443 1.00 0.00 C ATOM 164 SG CYS A 38 80.147 8.959 -4.736 1.00 0.00 S ATOM 0 H CYS A 38 78.676 10.651 -7.212 1.00 0.00 H new ATOM 0 HA CYS A 38 79.160 7.662 -7.250 1.00 0.00 H new ATOM 0 HB2 CYS A 38 77.856 9.549 -5.198 1.00 0.00 H new ATOM 0 HB3 CYS A 38 78.039 7.818 -4.995 1.00 0.00 H new ATOM 169 N TYR A 39 76.794 7.117 -7.865 1.00 0.00 N ATOM 170 CA TYR A 39 75.404 6.829 -8.352 1.00 0.00 C ATOM 171 C TYR A 39 74.468 6.605 -7.161 1.00 0.00 C ATOM 172 O TYR A 39 74.850 5.997 -6.177 1.00 0.00 O ATOM 173 CB TYR A 39 75.524 5.552 -9.190 1.00 0.00 C ATOM 174 CG TYR A 39 74.231 5.131 -9.846 1.00 0.00 C ATOM 175 CD1 TYR A 39 73.897 5.618 -11.148 1.00 0.00 C ATOM 176 CD2 TYR A 39 73.338 4.249 -9.163 1.00 0.00 C ATOM 177 CE1 TYR A 39 72.671 5.222 -11.767 1.00 0.00 C ATOM 178 CE2 TYR A 39 72.112 3.853 -9.781 1.00 0.00 C ATOM 179 CZ TYR A 39 71.779 4.339 -11.084 1.00 0.00 C ATOM 180 OH TYR A 39 70.594 3.957 -11.680 1.00 0.00 O ATOM 0 H TYR A 39 77.411 6.305 -7.827 1.00 0.00 H new ATOM 0 HA TYR A 39 74.992 7.654 -8.933 1.00 0.00 H new ATOM 0 HB2 TYR A 39 76.279 5.704 -9.961 1.00 0.00 H new ATOM 0 HB3 TYR A 39 75.878 4.742 -8.552 1.00 0.00 H new ATOM 0 HD1 TYR A 39 74.571 6.285 -11.664 1.00 0.00 H new ATOM 0 HD2 TYR A 39 73.590 3.881 -8.179 1.00 0.00 H new ATOM 0 HE1 TYR A 39 72.419 5.590 -12.751 1.00 0.00 H new ATOM 0 HE2 TYR A 39 71.437 3.187 -9.264 1.00 0.00 H new ATOM 0 HH TYR A 39 70.106 3.354 -11.081 1.00 0.00 H new ATOM 190 N CYS A 40 73.248 7.093 -7.250 1.00 0.00 N ATOM 191 CA CYS A 40 72.281 6.958 -6.110 1.00 0.00 C ATOM 192 C CYS A 40 71.093 6.071 -6.511 1.00 0.00 C ATOM 193 O CYS A 40 70.565 6.194 -7.602 1.00 0.00 O ATOM 194 CB CYS A 40 71.827 8.393 -5.763 1.00 0.00 C ATOM 195 SG CYS A 40 70.997 9.200 -7.165 1.00 0.00 S ATOM 0 H CYS A 40 72.881 7.581 -8.067 1.00 0.00 H new ATOM 0 HA CYS A 40 72.741 6.479 -5.246 1.00 0.00 H new ATOM 0 HB2 CYS A 40 71.150 8.363 -4.909 1.00 0.00 H new ATOM 0 HB3 CYS A 40 72.692 8.985 -5.464 1.00 0.00 H new ATOM 200 N SER A 41 70.683 5.184 -5.631 1.00 0.00 N ATOM 201 CA SER A 41 69.479 4.338 -5.894 1.00 0.00 C ATOM 202 C SER A 41 68.452 4.529 -4.774 1.00 0.00 C ATOM 203 O SER A 41 68.801 4.537 -3.607 1.00 0.00 O ATOM 204 CB SER A 41 70.001 2.901 -5.904 1.00 0.00 C ATOM 205 OG SER A 41 70.989 2.766 -6.916 1.00 0.00 O ATOM 0 H SER A 41 71.138 5.011 -4.735 1.00 0.00 H new ATOM 0 HA SER A 41 68.984 4.597 -6.830 1.00 0.00 H new ATOM 0 HB2 SER A 41 70.424 2.649 -4.931 1.00 0.00 H new ATOM 0 HB3 SER A 41 69.181 2.206 -6.085 1.00 0.00 H new ATOM 0 HG SER A 41 71.326 1.846 -6.923 1.00 0.00 H new ATOM 211 N GLY A 42 67.195 4.679 -5.129 1.00 0.00 N ATOM 212 CA GLY A 42 66.124 4.873 -4.104 1.00 0.00 C ATOM 213 C GLY A 42 66.187 6.301 -3.558 1.00 0.00 C ATOM 214 O GLY A 42 65.287 7.093 -3.783 1.00 0.00 O ATOM 0 H GLY A 42 66.866 4.675 -6.094 1.00 0.00 H new ATOM 0 HA2 GLY A 42 65.146 4.685 -4.546 1.00 0.00 H new ATOM 0 HA3 GLY A 42 66.250 4.157 -3.292 1.00 0.00 H new ATOM 218 N HIS A 43 67.243 6.630 -2.846 1.00 0.00 N ATOM 219 CA HIS A 43 67.355 7.979 -2.211 1.00 0.00 C ATOM 220 C HIS A 43 68.421 8.822 -2.921 1.00 0.00 C ATOM 221 O HIS A 43 69.581 8.452 -2.965 1.00 0.00 O ATOM 222 CB HIS A 43 67.769 7.701 -0.766 1.00 0.00 C ATOM 223 CG HIS A 43 67.822 8.936 0.092 1.00 0.00 C ATOM 224 ND1 HIS A 43 66.686 9.662 0.412 1.00 0.00 N ATOM 225 CD2 HIS A 43 68.865 9.584 0.705 1.00 0.00 C ATOM 226 CE1 HIS A 43 67.069 10.694 1.186 1.00 0.00 C ATOM 227 NE2 HIS A 43 68.388 10.695 1.395 1.00 0.00 N ATOM 0 H HIS A 43 68.038 6.013 -2.678 1.00 0.00 H new ATOM 0 HA HIS A 43 66.422 8.539 -2.271 1.00 0.00 H new ATOM 0 HB2 HIS A 43 67.068 6.992 -0.326 1.00 0.00 H new ATOM 0 HB3 HIS A 43 68.749 7.224 -0.763 1.00 0.00 H new ATOM 0 HD2 HIS A 43 69.900 9.278 0.659 1.00 0.00 H new ATOM 0 HE1 HIS A 43 66.392 11.432 1.589 1.00 0.00 H new ATOM 0 HE2 HIS A 43 68.929 11.365 1.942 1.00 0.00 H new ATOM 235 N CYS A 44 68.023 9.947 -3.473 1.00 0.00 N ATOM 236 CA CYS A 44 69.002 10.895 -4.091 1.00 0.00 C ATOM 237 C CYS A 44 68.625 12.339 -3.707 1.00 0.00 C ATOM 238 O CYS A 44 67.456 12.676 -3.749 1.00 0.00 O ATOM 239 CB CYS A 44 68.855 10.675 -5.605 1.00 0.00 C ATOM 240 SG CYS A 44 70.429 11.001 -6.442 1.00 0.00 S ATOM 0 H CYS A 44 67.050 10.249 -3.521 1.00 0.00 H new ATOM 0 HA CYS A 44 70.027 10.730 -3.758 1.00 0.00 H new ATOM 0 HB2 CYS A 44 68.536 9.652 -5.802 1.00 0.00 H new ATOM 0 HB3 CYS A 44 68.081 11.332 -6.002 1.00 0.00 H new ATOM 245 N PRO A 45 69.605 13.163 -3.345 1.00 0.00 N ATOM 246 CA PRO A 45 69.294 14.517 -2.787 1.00 0.00 C ATOM 247 C PRO A 45 68.502 15.366 -3.795 1.00 0.00 C ATOM 248 O PRO A 45 68.628 15.192 -4.994 1.00 0.00 O ATOM 249 CB PRO A 45 70.668 15.135 -2.502 1.00 0.00 C ATOM 250 CG PRO A 45 71.645 14.320 -3.284 1.00 0.00 C ATOM 251 CD PRO A 45 71.063 12.941 -3.414 1.00 0.00 C ATOM 0 HA PRO A 45 68.670 14.463 -1.895 1.00 0.00 H new ATOM 0 HB2 PRO A 45 70.698 16.181 -2.806 1.00 0.00 H new ATOM 0 HB3 PRO A 45 70.897 15.106 -1.437 1.00 0.00 H new ATOM 0 HG2 PRO A 45 71.816 14.761 -4.266 1.00 0.00 H new ATOM 0 HG3 PRO A 45 72.610 14.285 -2.778 1.00 0.00 H new ATOM 0 HD2 PRO A 45 71.352 12.473 -4.355 1.00 0.00 H new ATOM 0 HD3 PRO A 45 71.406 12.286 -2.613 1.00 0.00 H new ATOM 259 N ASP A 46 67.696 16.284 -3.305 1.00 0.00 N ATOM 260 CA ASP A 46 66.758 17.052 -4.200 1.00 0.00 C ATOM 261 C ASP A 46 67.526 17.842 -5.271 1.00 0.00 C ATOM 262 O ASP A 46 67.007 18.089 -6.346 1.00 0.00 O ATOM 263 CB ASP A 46 65.879 17.993 -3.374 1.00 0.00 C ATOM 264 CG ASP A 46 64.869 17.249 -2.522 1.00 0.00 C ATOM 265 OD1 ASP A 46 64.908 16.001 -2.508 1.00 0.00 O ATOM 266 OD2 ASP A 46 64.039 17.915 -1.868 1.00 0.00 O ATOM 0 H ASP A 46 67.646 16.537 -2.318 1.00 0.00 H new ATOM 0 HA ASP A 46 66.120 16.330 -4.709 1.00 0.00 H new ATOM 0 HB2 ASP A 46 66.512 18.604 -2.730 1.00 0.00 H new ATOM 0 HB3 ASP A 46 65.353 18.674 -4.043 1.00 0.00 H new ATOM 271 N ASP A 47 68.749 18.232 -4.983 1.00 0.00 N ATOM 272 CA ASP A 47 69.547 19.044 -5.958 1.00 0.00 C ATOM 273 C ASP A 47 70.412 18.154 -6.870 1.00 0.00 C ATOM 274 O ASP A 47 71.306 18.648 -7.537 1.00 0.00 O ATOM 275 CB ASP A 47 70.421 19.980 -5.099 1.00 0.00 C ATOM 276 CG ASP A 47 71.376 19.184 -4.198 1.00 0.00 C ATOM 277 OD1 ASP A 47 70.891 18.384 -3.415 1.00 0.00 O ATOM 278 OD2 ASP A 47 72.573 19.389 -4.309 1.00 0.00 O ATOM 0 H ASP A 47 69.230 18.020 -4.109 1.00 0.00 H new ATOM 0 HA ASP A 47 68.896 19.604 -6.630 1.00 0.00 H new ATOM 0 HB2 ASP A 47 70.996 20.640 -5.748 1.00 0.00 H new ATOM 0 HB3 ASP A 47 69.782 20.614 -4.484 1.00 0.00 H new ATOM 283 N ALA A 48 70.155 16.861 -6.908 1.00 0.00 N ATOM 284 CA ALA A 48 71.058 15.924 -7.650 1.00 0.00 C ATOM 285 C ALA A 48 70.782 15.998 -9.154 1.00 0.00 C ATOM 286 O ALA A 48 69.742 16.474 -9.574 1.00 0.00 O ATOM 287 CB ALA A 48 70.740 14.523 -7.116 1.00 0.00 C ATOM 0 H ALA A 48 69.356 16.418 -6.455 1.00 0.00 H new ATOM 0 HA ALA A 48 72.108 16.179 -7.503 1.00 0.00 H new ATOM 0 HB1 ALA A 48 71.369 13.790 -7.621 1.00 0.00 H new ATOM 0 HB2 ALA A 48 70.933 14.490 -6.044 1.00 0.00 H new ATOM 0 HB3 ALA A 48 69.692 14.291 -7.304 1.00 0.00 H new ATOM 293 N ILE A 49 71.710 15.526 -9.958 1.00 0.00 N ATOM 294 CA ILE A 49 71.553 15.600 -11.446 1.00 0.00 C ATOM 295 C ILE A 49 71.729 14.195 -12.036 1.00 0.00 C ATOM 296 O ILE A 49 72.569 13.443 -11.587 1.00 0.00 O ATOM 297 CB ILE A 49 72.660 16.558 -11.938 1.00 0.00 C ATOM 298 CG1 ILE A 49 72.481 17.942 -11.299 1.00 0.00 C ATOM 299 CG2 ILE A 49 72.585 16.714 -13.463 1.00 0.00 C ATOM 300 CD1 ILE A 49 73.752 18.770 -11.508 1.00 0.00 C ATOM 0 H ILE A 49 72.576 15.089 -9.642 1.00 0.00 H new ATOM 0 HA ILE A 49 70.571 15.962 -11.750 1.00 0.00 H new ATOM 0 HB ILE A 49 73.626 16.139 -11.655 1.00 0.00 H new ATOM 0 HG12 ILE A 49 71.626 18.451 -11.743 1.00 0.00 H new ATOM 0 HG13 ILE A 49 72.273 17.838 -10.234 1.00 0.00 H new ATOM 0 HG21 ILE A 49 73.370 17.392 -13.798 1.00 0.00 H new ATOM 0 HG22 ILE A 49 72.719 15.741 -13.935 1.00 0.00 H new ATOM 0 HG23 ILE A 49 71.612 17.121 -13.740 1.00 0.00 H new ATOM 0 HD11 ILE A 49 73.625 19.753 -11.054 1.00 0.00 H new ATOM 0 HD12 ILE A 49 74.597 18.262 -11.043 1.00 0.00 H new ATOM 0 HD13 ILE A 49 73.940 18.885 -12.576 1.00 0.00 H new ATOM 312 N ASN A 50 70.929 13.850 -13.030 1.00 0.00 N ATOM 313 CA ASN A 50 70.958 12.485 -13.684 1.00 0.00 C ATOM 314 C ASN A 50 71.186 11.333 -12.680 1.00 0.00 C ATOM 315 O ASN A 50 71.945 10.416 -12.936 1.00 0.00 O ATOM 316 CB ASN A 50 72.066 12.549 -14.753 1.00 0.00 C ATOM 317 CG ASN A 50 73.448 12.749 -14.126 1.00 0.00 C ATOM 318 OD1 ASN A 50 73.848 13.862 -13.849 1.00 0.00 O ATOM 319 ND2 ASN A 50 74.202 11.709 -13.895 1.00 0.00 N ATOM 0 H ASN A 50 70.233 14.480 -13.429 1.00 0.00 H new ATOM 0 HA ASN A 50 69.989 12.259 -14.128 1.00 0.00 H new ATOM 0 HB2 ASN A 50 72.061 11.629 -15.337 1.00 0.00 H new ATOM 0 HB3 ASN A 50 71.858 13.366 -15.444 1.00 0.00 H new ATOM 0 HD21 ASN A 50 75.127 11.831 -13.482 1.00 0.00 H new ATOM 0 HD22 ASN A 50 73.867 10.774 -14.127 1.00 0.00 H new ATOM 326 N ASN A 51 70.523 11.391 -11.539 1.00 0.00 N ATOM 327 CA ASN A 51 70.671 10.342 -10.468 1.00 0.00 C ATOM 328 C ASN A 51 72.144 10.159 -10.058 1.00 0.00 C ATOM 329 O ASN A 51 72.611 9.046 -9.876 1.00 0.00 O ATOM 330 CB ASN A 51 70.094 9.044 -11.057 1.00 0.00 C ATOM 331 CG ASN A 51 68.595 9.215 -11.312 1.00 0.00 C ATOM 332 OD1 ASN A 51 67.903 9.844 -10.534 1.00 0.00 O ATOM 333 ND2 ASN A 51 68.060 8.681 -12.375 1.00 0.00 N ATOM 0 H ASN A 51 69.871 12.139 -11.302 1.00 0.00 H new ATOM 0 HA ASN A 51 70.142 10.634 -9.561 1.00 0.00 H new ATOM 0 HB2 ASN A 51 70.605 8.797 -11.987 1.00 0.00 H new ATOM 0 HB3 ASN A 51 70.264 8.215 -10.370 1.00 0.00 H new ATOM 0 HD21 ASN A 51 67.062 8.791 -12.554 1.00 0.00 H new ATOM 0 HD22 ASN A 51 68.640 8.154 -13.028 1.00 0.00 H new ATOM 340 N THR A 52 72.866 11.248 -9.910 1.00 0.00 N ATOM 341 CA THR A 52 74.266 11.173 -9.379 1.00 0.00 C ATOM 342 C THR A 52 74.561 12.374 -8.475 1.00 0.00 C ATOM 343 O THR A 52 73.877 13.383 -8.536 1.00 0.00 O ATOM 344 CB THR A 52 75.172 11.202 -10.614 1.00 0.00 C ATOM 345 OG1 THR A 52 74.860 12.342 -11.401 1.00 0.00 O ATOM 346 CG2 THR A 52 74.962 9.933 -11.441 1.00 0.00 C ATOM 0 H THR A 52 72.543 12.189 -10.136 1.00 0.00 H new ATOM 0 HA THR A 52 74.424 10.276 -8.780 1.00 0.00 H new ATOM 0 HB THR A 52 76.214 11.252 -10.297 1.00 0.00 H new ATOM 0 HG1 THR A 52 74.017 12.733 -11.090 1.00 0.00 H new ATOM 0 HG21 THR A 52 75.609 9.959 -12.318 1.00 0.00 H new ATOM 0 HG22 THR A 52 75.206 9.060 -10.836 1.00 0.00 H new ATOM 0 HG23 THR A 52 73.921 9.874 -11.759 1.00 0.00 H new ATOM 354 N CYS A 53 75.577 12.266 -7.647 1.00 0.00 N ATOM 355 CA CYS A 53 75.972 13.402 -6.755 1.00 0.00 C ATOM 356 C CYS A 53 77.498 13.544 -6.705 1.00 0.00 C ATOM 357 O CYS A 53 78.223 12.631 -7.060 1.00 0.00 O ATOM 358 CB CYS A 53 75.388 13.086 -5.361 1.00 0.00 C ATOM 359 SG CYS A 53 76.007 11.502 -4.711 1.00 0.00 S ATOM 0 H CYS A 53 76.153 11.430 -7.552 1.00 0.00 H new ATOM 0 HA CYS A 53 75.587 14.352 -7.126 1.00 0.00 H new ATOM 0 HB2 CYS A 53 75.645 13.888 -4.669 1.00 0.00 H new ATOM 0 HB3 CYS A 53 74.300 13.054 -5.422 1.00 0.00 H new ATOM 364 N ILE A 54 77.975 14.685 -6.263 1.00 0.00 N ATOM 365 CA ILE A 54 79.449 14.960 -6.255 1.00 0.00 C ATOM 366 C ILE A 54 79.954 14.945 -4.805 1.00 0.00 C ATOM 367 O ILE A 54 79.358 15.555 -3.934 1.00 0.00 O ATOM 368 CB ILE A 54 79.607 16.360 -6.888 1.00 0.00 C ATOM 369 CG1 ILE A 54 79.062 16.357 -8.325 1.00 0.00 C ATOM 370 CG2 ILE A 54 81.087 16.762 -6.934 1.00 0.00 C ATOM 371 CD1 ILE A 54 78.892 17.798 -8.811 1.00 0.00 C ATOM 0 H ILE A 54 77.399 15.446 -5.903 1.00 0.00 H new ATOM 0 HA ILE A 54 80.024 14.216 -6.807 1.00 0.00 H new ATOM 0 HB ILE A 54 79.049 17.070 -6.278 1.00 0.00 H new ATOM 0 HG12 ILE A 54 79.744 15.819 -8.983 1.00 0.00 H new ATOM 0 HG13 ILE A 54 78.106 15.835 -8.361 1.00 0.00 H new ATOM 0 HG21 ILE A 54 81.182 17.751 -7.383 1.00 0.00 H new ATOM 0 HG22 ILE A 54 81.490 16.783 -5.921 1.00 0.00 H new ATOM 0 HG23 ILE A 54 81.642 16.038 -7.531 1.00 0.00 H new ATOM 0 HD11 ILE A 54 78.505 17.795 -9.830 1.00 0.00 H new ATOM 0 HD12 ILE A 54 78.193 18.322 -8.159 1.00 0.00 H new ATOM 0 HD13 ILE A 54 79.857 18.305 -8.790 1.00 0.00 H new ATOM 383 N THR A 55 81.043 14.252 -4.550 1.00 0.00 N ATOM 384 CA THR A 55 81.598 14.177 -3.160 1.00 0.00 C ATOM 385 C THR A 55 83.128 14.287 -3.174 1.00 0.00 C ATOM 386 O THR A 55 83.774 13.921 -4.139 1.00 0.00 O ATOM 387 CB THR A 55 81.147 12.813 -2.604 1.00 0.00 C ATOM 388 OG1 THR A 55 81.653 12.659 -1.286 1.00 0.00 O ATOM 389 CG2 THR A 55 81.656 11.654 -3.477 1.00 0.00 C ATOM 0 H THR A 55 81.572 13.733 -5.251 1.00 0.00 H new ATOM 0 HA THR A 55 81.238 14.999 -2.541 1.00 0.00 H new ATOM 0 HB THR A 55 80.057 12.787 -2.603 1.00 0.00 H new ATOM 0 HG1 THR A 55 80.987 12.202 -0.731 1.00 0.00 H new ATOM 0 HG21 THR A 55 81.320 10.706 -3.056 1.00 0.00 H new ATOM 0 HG22 THR A 55 81.264 11.761 -4.488 1.00 0.00 H new ATOM 0 HG23 THR A 55 82.745 11.672 -3.506 1.00 0.00 H new ATOM 397 N ASN A 56 83.697 14.794 -2.103 1.00 0.00 N ATOM 398 CA ASN A 56 85.178 14.699 -1.900 1.00 0.00 C ATOM 399 C ASN A 56 85.508 13.705 -0.775 1.00 0.00 C ATOM 400 O ASN A 56 86.506 13.849 -0.092 1.00 0.00 O ATOM 401 CB ASN A 56 85.638 16.127 -1.544 1.00 0.00 C ATOM 402 CG ASN A 56 84.969 16.635 -0.255 1.00 0.00 C ATOM 403 OD1 ASN A 56 83.944 16.130 0.163 1.00 0.00 O ATOM 404 ND2 ASN A 56 85.516 17.625 0.396 1.00 0.00 N ATOM 0 H ASN A 56 83.193 15.273 -1.356 1.00 0.00 H new ATOM 0 HA ASN A 56 85.689 14.330 -2.789 1.00 0.00 H new ATOM 0 HB2 ASN A 56 86.721 16.141 -1.422 1.00 0.00 H new ATOM 0 HB3 ASN A 56 85.402 16.801 -2.367 1.00 0.00 H new ATOM 0 HD21 ASN A 56 85.084 17.973 1.252 1.00 0.00 H new ATOM 0 HD22 ASN A 56 86.375 18.051 0.049 1.00 0.00 H new ATOM 411 N GLY A 57 84.673 12.704 -0.587 1.00 0.00 N ATOM 412 CA GLY A 57 84.938 11.657 0.448 1.00 0.00 C ATOM 413 C GLY A 57 84.909 10.276 -0.211 1.00 0.00 C ATOM 414 O GLY A 57 85.911 9.809 -0.724 1.00 0.00 O ATOM 0 H GLY A 57 83.811 12.571 -1.115 1.00 0.00 H new ATOM 0 HA2 GLY A 57 85.907 11.829 0.916 1.00 0.00 H new ATOM 0 HA3 GLY A 57 84.189 11.712 1.238 1.00 0.00 H new ATOM 418 N HIS A 58 83.766 9.628 -0.196 1.00 0.00 N ATOM 419 CA HIS A 58 83.623 8.298 -0.872 1.00 0.00 C ATOM 420 C HIS A 58 82.193 8.140 -1.392 1.00 0.00 C ATOM 421 O HIS A 58 81.335 8.956 -1.107 1.00 0.00 O ATOM 422 CB HIS A 58 83.905 7.234 0.200 1.00 0.00 C ATOM 423 CG HIS A 58 85.208 7.411 0.939 1.00 0.00 C ATOM 424 ND1 HIS A 58 85.570 8.233 1.978 1.00 0.00 N flip ATOM 425 CD2 HIS A 58 86.338 6.673 0.630 1.00 0.00 C flip ATOM 426 CE1 HIS A 58 86.903 8.008 2.310 1.00 0.00 C flip ATOM 427 NE2 HIS A 58 87.317 7.059 1.467 1.00 0.00 N flip ATOM 0 H HIS A 58 82.919 9.968 0.260 1.00 0.00 H new ATOM 0 HA HIS A 58 84.307 8.202 -1.715 1.00 0.00 H new ATOM 0 HB2 HIS A 58 83.089 7.242 0.923 1.00 0.00 H new ATOM 0 HB3 HIS A 58 83.902 6.252 -0.273 1.00 0.00 H new ATOM 0 HD1 HIS A 58 84.956 8.906 2.437 1.00 0.00 H new ATOM 0 HD2 HIS A 58 86.419 5.923 -0.143 1.00 0.00 H new ATOM 0 HE1 HIS A 58 87.478 8.496 3.083 1.00 0.00 H new ATOM 435 N CYS A 59 81.942 7.100 -2.149 1.00 0.00 N ATOM 436 CA CYS A 59 80.533 6.690 -2.437 1.00 0.00 C ATOM 437 C CYS A 59 80.117 5.640 -1.406 1.00 0.00 C ATOM 438 O CYS A 59 80.905 4.770 -1.071 1.00 0.00 O ATOM 439 CB CYS A 59 80.531 6.068 -3.844 1.00 0.00 C ATOM 440 SG CYS A 59 81.136 7.241 -5.094 1.00 0.00 S ATOM 0 H CYS A 59 82.657 6.515 -2.582 1.00 0.00 H new ATOM 0 HA CYS A 59 79.843 7.532 -2.388 1.00 0.00 H new ATOM 0 HB2 CYS A 59 81.156 5.175 -3.849 1.00 0.00 H new ATOM 0 HB3 CYS A 59 79.520 5.751 -4.101 1.00 0.00 H new ATOM 445 N PHE A 60 78.903 5.710 -0.906 1.00 0.00 N ATOM 446 CA PHE A 60 78.463 4.745 0.154 1.00 0.00 C ATOM 447 C PHE A 60 77.115 4.112 -0.218 1.00 0.00 C ATOM 448 O PHE A 60 76.309 4.715 -0.905 1.00 0.00 O ATOM 449 CB PHE A 60 78.395 5.564 1.462 1.00 0.00 C ATOM 450 CG PHE A 60 77.156 6.423 1.650 1.00 0.00 C ATOM 451 CD1 PHE A 60 76.008 5.875 2.302 1.00 0.00 C ATOM 452 CD2 PHE A 60 77.133 7.773 1.182 1.00 0.00 C ATOM 453 CE1 PHE A 60 74.838 6.674 2.485 1.00 0.00 C ATOM 454 CE2 PHE A 60 75.963 8.573 1.366 1.00 0.00 C ATOM 455 CZ PHE A 60 74.815 8.023 2.017 1.00 0.00 C ATOM 0 H PHE A 60 78.199 6.393 -1.186 1.00 0.00 H new ATOM 0 HA PHE A 60 79.153 3.909 0.267 1.00 0.00 H new ATOM 0 HB2 PHE A 60 78.465 4.874 2.303 1.00 0.00 H new ATOM 0 HB3 PHE A 60 79.271 6.211 1.507 1.00 0.00 H new ATOM 0 HD1 PHE A 60 76.025 4.855 2.657 1.00 0.00 H new ATOM 0 HD2 PHE A 60 78.000 8.189 0.689 1.00 0.00 H new ATOM 0 HE1 PHE A 60 73.971 6.258 2.977 1.00 0.00 H new ATOM 0 HE2 PHE A 60 75.946 9.594 1.013 1.00 0.00 H new ATOM 0 HZ PHE A 60 73.931 8.628 2.155 1.00 0.00 H new ATOM 465 N ALA A 61 76.880 2.904 0.243 1.00 0.00 N ATOM 466 CA ALA A 61 75.605 2.192 -0.068 1.00 0.00 C ATOM 467 C ALA A 61 75.265 1.233 1.073 1.00 0.00 C ATOM 468 O ALA A 61 76.146 0.633 1.663 1.00 0.00 O ATOM 469 CB ALA A 61 75.884 1.418 -1.358 1.00 0.00 C ATOM 0 H ALA A 61 77.529 2.378 0.829 1.00 0.00 H new ATOM 0 HA ALA A 61 74.761 2.872 -0.184 1.00 0.00 H new ATOM 0 HB1 ALA A 61 74.991 0.867 -1.652 1.00 0.00 H new ATOM 0 HB2 ALA A 61 76.157 2.116 -2.149 1.00 0.00 H new ATOM 0 HB3 ALA A 61 76.704 0.719 -1.193 1.00 0.00 H new ATOM 475 N ILE A 62 73.997 1.090 1.381 1.00 0.00 N ATOM 476 CA ILE A 62 73.584 0.295 2.578 1.00 0.00 C ATOM 477 C ILE A 62 72.281 -0.471 2.290 1.00 0.00 C ATOM 478 O ILE A 62 71.449 -0.024 1.518 1.00 0.00 O ATOM 479 CB ILE A 62 73.416 1.331 3.711 1.00 0.00 C ATOM 480 CG1 ILE A 62 73.070 0.616 5.022 1.00 0.00 C ATOM 481 CG2 ILE A 62 72.310 2.343 3.376 1.00 0.00 C ATOM 482 CD1 ILE A 62 73.266 1.578 6.195 1.00 0.00 C ATOM 0 H ILE A 62 73.226 1.494 0.849 1.00 0.00 H new ATOM 0 HA ILE A 62 74.316 -0.465 2.852 1.00 0.00 H new ATOM 0 HB ILE A 62 74.358 1.869 3.819 1.00 0.00 H new ATOM 0 HG12 ILE A 62 72.039 0.264 4.995 1.00 0.00 H new ATOM 0 HG13 ILE A 62 73.704 -0.262 5.148 1.00 0.00 H new ATOM 0 HG21 ILE A 62 72.214 3.060 4.191 1.00 0.00 H new ATOM 0 HG22 ILE A 62 72.566 2.870 2.457 1.00 0.00 H new ATOM 0 HG23 ILE A 62 71.365 1.818 3.242 1.00 0.00 H new ATOM 0 HD11 ILE A 62 73.020 1.070 7.127 1.00 0.00 H new ATOM 0 HD12 ILE A 62 74.304 1.909 6.225 1.00 0.00 H new ATOM 0 HD13 ILE A 62 72.614 2.442 6.070 1.00 0.00 H new ATOM 494 N ILE A 63 72.117 -1.617 2.908 1.00 0.00 N ATOM 495 CA ILE A 63 70.874 -2.434 2.727 1.00 0.00 C ATOM 496 C ILE A 63 70.368 -2.909 4.099 1.00 0.00 C ATOM 497 O ILE A 63 71.154 -3.201 4.982 1.00 0.00 O ATOM 498 CB ILE A 63 71.283 -3.611 1.814 1.00 0.00 C ATOM 499 CG1 ILE A 63 70.071 -4.506 1.541 1.00 0.00 C ATOM 500 CG2 ILE A 63 72.392 -4.453 2.464 1.00 0.00 C ATOM 501 CD1 ILE A 63 70.375 -5.445 0.370 1.00 0.00 C ATOM 0 H ILE A 63 72.804 -2.027 3.541 1.00 0.00 H new ATOM 0 HA ILE A 63 70.056 -1.872 2.276 1.00 0.00 H new ATOM 0 HB ILE A 63 71.658 -3.196 0.878 1.00 0.00 H new ATOM 0 HG12 ILE A 63 69.828 -5.086 2.431 1.00 0.00 H new ATOM 0 HG13 ILE A 63 69.199 -3.894 1.311 1.00 0.00 H new ATOM 0 HG21 ILE A 63 72.661 -5.275 1.800 1.00 0.00 H new ATOM 0 HG22 ILE A 63 73.267 -3.828 2.641 1.00 0.00 H new ATOM 0 HG23 ILE A 63 72.035 -4.855 3.413 1.00 0.00 H new ATOM 0 HD11 ILE A 63 69.510 -6.080 0.179 1.00 0.00 H new ATOM 0 HD12 ILE A 63 70.597 -4.856 -0.520 1.00 0.00 H new ATOM 0 HD13 ILE A 63 71.235 -6.068 0.617 1.00 0.00 H new ATOM 513 N GLU A 64 69.068 -2.995 4.268 1.00 0.00 N ATOM 514 CA GLU A 64 68.480 -3.179 5.633 1.00 0.00 C ATOM 515 C GLU A 64 67.209 -4.026 5.538 1.00 0.00 C ATOM 516 O GLU A 64 66.471 -3.927 4.575 1.00 0.00 O ATOM 517 CB GLU A 64 68.139 -1.769 6.131 1.00 0.00 C ATOM 518 CG GLU A 64 69.415 -0.937 6.284 1.00 0.00 C ATOM 519 CD GLU A 64 69.085 0.378 6.992 1.00 0.00 C ATOM 520 OE1 GLU A 64 68.772 1.336 6.305 1.00 0.00 O ATOM 521 OE2 GLU A 64 69.152 0.406 8.210 1.00 0.00 O ATOM 0 H GLU A 64 68.385 -2.945 3.512 1.00 0.00 H new ATOM 0 HA GLU A 64 69.168 -3.688 6.309 1.00 0.00 H new ATOM 0 HB2 GLU A 64 67.461 -1.282 5.430 1.00 0.00 H new ATOM 0 HB3 GLU A 64 67.619 -1.829 7.087 1.00 0.00 H new ATOM 0 HG2 GLU A 64 70.158 -1.493 6.855 1.00 0.00 H new ATOM 0 HG3 GLU A 64 69.850 -0.736 5.305 1.00 0.00 H new ATOM 528 N GLU A 65 66.956 -4.849 6.532 1.00 0.00 N ATOM 529 CA GLU A 65 65.779 -5.772 6.483 1.00 0.00 C ATOM 530 C GLU A 65 64.637 -5.213 7.340 1.00 0.00 C ATOM 531 O GLU A 65 64.777 -5.054 8.539 1.00 0.00 O ATOM 532 CB GLU A 65 66.307 -7.091 7.061 1.00 0.00 C ATOM 533 CG GLU A 65 65.242 -8.193 6.954 1.00 0.00 C ATOM 534 CD GLU A 65 64.362 -8.219 8.213 1.00 0.00 C ATOM 535 OE1 GLU A 65 64.863 -7.909 9.284 1.00 0.00 O ATOM 536 OE2 GLU A 65 63.200 -8.563 8.085 1.00 0.00 O ATOM 0 H GLU A 65 67.520 -4.919 7.379 1.00 0.00 H new ATOM 0 HA GLU A 65 65.378 -5.898 5.477 1.00 0.00 H new ATOM 0 HB2 GLU A 65 67.207 -7.394 6.526 1.00 0.00 H new ATOM 0 HB3 GLU A 65 66.589 -6.950 8.104 1.00 0.00 H new ATOM 0 HG2 GLU A 65 64.622 -8.023 6.074 1.00 0.00 H new ATOM 0 HG3 GLU A 65 65.725 -9.161 6.821 1.00 0.00 H new ATOM 543 N ASP A 66 63.512 -4.921 6.723 1.00 0.00 N ATOM 544 CA ASP A 66 62.371 -4.283 7.459 1.00 0.00 C ATOM 545 C ASP A 66 61.480 -5.351 8.103 1.00 0.00 C ATOM 546 O ASP A 66 61.686 -6.533 7.905 1.00 0.00 O ATOM 547 CB ASP A 66 61.590 -3.464 6.410 1.00 0.00 C ATOM 548 CG ASP A 66 61.070 -4.340 5.252 1.00 0.00 C ATOM 549 OD1 ASP A 66 61.151 -5.556 5.341 1.00 0.00 O ATOM 550 OD2 ASP A 66 60.596 -3.768 4.284 1.00 0.00 O ATOM 0 H ASP A 66 63.336 -5.099 5.734 1.00 0.00 H new ATOM 0 HA ASP A 66 62.724 -3.645 8.269 1.00 0.00 H new ATOM 0 HB2 ASP A 66 60.749 -2.967 6.893 1.00 0.00 H new ATOM 0 HB3 ASP A 66 62.235 -2.682 6.010 1.00 0.00 H new ATOM 555 N ASP A 67 60.491 -4.933 8.862 1.00 0.00 N ATOM 556 CA ASP A 67 59.655 -5.908 9.652 1.00 0.00 C ATOM 557 C ASP A 67 58.938 -6.922 8.741 1.00 0.00 C ATOM 558 O ASP A 67 58.497 -7.956 9.209 1.00 0.00 O ATOM 559 CB ASP A 67 58.623 -5.061 10.408 1.00 0.00 C ATOM 560 CG ASP A 67 59.336 -4.181 11.438 1.00 0.00 C ATOM 561 OD1 ASP A 67 60.205 -4.693 12.125 1.00 0.00 O ATOM 562 OD2 ASP A 67 59.000 -3.013 11.522 1.00 0.00 O ATOM 0 H ASP A 67 60.223 -3.955 8.971 1.00 0.00 H new ATOM 0 HA ASP A 67 60.285 -6.491 10.324 1.00 0.00 H new ATOM 0 HB2 ASP A 67 58.065 -4.439 9.708 1.00 0.00 H new ATOM 0 HB3 ASP A 67 57.901 -5.708 10.906 1.00 0.00 H new ATOM 567 N GLN A 68 58.820 -6.637 7.460 1.00 0.00 N ATOM 568 CA GLN A 68 58.160 -7.600 6.518 1.00 0.00 C ATOM 569 C GLN A 68 59.182 -8.535 5.841 1.00 0.00 C ATOM 570 O GLN A 68 58.794 -9.488 5.188 1.00 0.00 O ATOM 571 CB GLN A 68 57.469 -6.723 5.471 1.00 0.00 C ATOM 572 CG GLN A 68 56.239 -6.057 6.089 1.00 0.00 C ATOM 573 CD GLN A 68 55.138 -7.099 6.293 1.00 0.00 C ATOM 574 OE1 GLN A 68 54.838 -7.866 5.399 1.00 0.00 O ATOM 575 NE2 GLN A 68 54.518 -7.161 7.441 1.00 0.00 N ATOM 0 H GLN A 68 59.154 -5.776 7.028 1.00 0.00 H new ATOM 0 HA GLN A 68 57.464 -8.250 7.047 1.00 0.00 H new ATOM 0 HB2 GLN A 68 58.160 -5.964 5.105 1.00 0.00 H new ATOM 0 HB3 GLN A 68 57.175 -7.327 4.613 1.00 0.00 H new ATOM 0 HG2 GLN A 68 56.502 -5.599 7.043 1.00 0.00 H new ATOM 0 HG3 GLN A 68 55.881 -5.258 5.440 1.00 0.00 H new ATOM 0 HE21 GLN A 68 54.769 -6.518 8.192 1.00 0.00 H new ATOM 0 HE22 GLN A 68 53.783 -7.853 7.587 1.00 0.00 H new ATOM 584 N GLY A 69 60.466 -8.275 5.988 1.00 0.00 N ATOM 585 CA GLY A 69 61.508 -9.177 5.398 1.00 0.00 C ATOM 586 C GLY A 69 61.863 -8.747 3.966 1.00 0.00 C ATOM 587 O GLY A 69 62.375 -9.544 3.199 1.00 0.00 O ATOM 0 H GLY A 69 60.835 -7.471 6.495 1.00 0.00 H new ATOM 0 HA2 GLY A 69 62.403 -9.159 6.019 1.00 0.00 H new ATOM 0 HA3 GLY A 69 61.144 -10.204 5.393 1.00 0.00 H new ATOM 591 N GLU A 70 61.596 -7.510 3.598 1.00 0.00 N ATOM 592 CA GLU A 70 62.116 -6.966 2.304 1.00 0.00 C ATOM 593 C GLU A 70 63.397 -6.168 2.555 1.00 0.00 C ATOM 594 O GLU A 70 63.527 -5.508 3.573 1.00 0.00 O ATOM 595 CB GLU A 70 61.008 -6.047 1.781 1.00 0.00 C ATOM 596 CG GLU A 70 59.781 -6.882 1.402 1.00 0.00 C ATOM 597 CD GLU A 70 60.074 -7.684 0.131 1.00 0.00 C ATOM 598 OE1 GLU A 70 60.632 -7.113 -0.791 1.00 0.00 O ATOM 599 OE2 GLU A 70 59.735 -8.856 0.102 1.00 0.00 O ATOM 0 H GLU A 70 61.037 -6.854 4.144 1.00 0.00 H new ATOM 0 HA GLU A 70 62.359 -7.753 1.590 1.00 0.00 H new ATOM 0 HB2 GLU A 70 60.740 -5.314 2.542 1.00 0.00 H new ATOM 0 HB3 GLU A 70 61.363 -5.490 0.914 1.00 0.00 H new ATOM 0 HG2 GLU A 70 59.523 -7.557 2.218 1.00 0.00 H new ATOM 0 HG3 GLU A 70 58.921 -6.231 1.243 1.00 0.00 H new ATOM 606 N THR A 71 64.337 -6.227 1.639 1.00 0.00 N ATOM 607 CA THR A 71 65.600 -5.437 1.782 1.00 0.00 C ATOM 608 C THR A 71 65.481 -4.106 1.034 1.00 0.00 C ATOM 609 O THR A 71 65.162 -4.081 -0.143 1.00 0.00 O ATOM 610 CB THR A 71 66.697 -6.303 1.157 1.00 0.00 C ATOM 611 OG1 THR A 71 66.247 -6.828 -0.085 1.00 0.00 O ATOM 612 CG2 THR A 71 67.041 -7.454 2.106 1.00 0.00 C ATOM 0 H THR A 71 64.281 -6.794 0.793 1.00 0.00 H new ATOM 0 HA THR A 71 65.815 -5.201 2.824 1.00 0.00 H new ATOM 0 HB THR A 71 67.584 -5.693 0.988 1.00 0.00 H new ATOM 0 HG1 THR A 71 65.787 -6.125 -0.590 1.00 0.00 H new ATOM 0 HG21 THR A 71 67.822 -8.071 1.662 1.00 0.00 H new ATOM 0 HG22 THR A 71 67.394 -7.050 3.055 1.00 0.00 H new ATOM 0 HG23 THR A 71 66.153 -8.062 2.278 1.00 0.00 H new ATOM 620 N THR A 72 65.735 -3.011 1.715 1.00 0.00 N ATOM 621 CA THR A 72 65.672 -1.667 1.061 1.00 0.00 C ATOM 622 C THR A 72 67.076 -1.208 0.654 1.00 0.00 C ATOM 623 O THR A 72 67.964 -1.113 1.484 1.00 0.00 O ATOM 624 CB THR A 72 65.092 -0.735 2.125 1.00 0.00 C ATOM 625 OG1 THR A 72 65.811 -0.898 3.339 1.00 0.00 O ATOM 626 CG2 THR A 72 63.618 -1.074 2.355 1.00 0.00 C ATOM 0 H THR A 72 65.985 -2.994 2.704 1.00 0.00 H new ATOM 0 HA THR A 72 65.067 -1.678 0.154 1.00 0.00 H new ATOM 0 HB THR A 72 65.177 0.298 1.788 1.00 0.00 H new ATOM 0 HG1 THR A 72 66.757 -1.057 3.140 1.00 0.00 H new ATOM 0 HG21 THR A 72 63.206 -0.409 3.114 1.00 0.00 H new ATOM 0 HG22 THR A 72 63.066 -0.948 1.424 1.00 0.00 H new ATOM 0 HG23 THR A 72 63.530 -2.107 2.692 1.00 0.00 H new ATOM 634 N LEU A 73 67.272 -0.925 -0.615 1.00 0.00 N ATOM 635 CA LEU A 73 68.609 -0.468 -1.107 1.00 0.00 C ATOM 636 C LEU A 73 68.646 1.060 -1.202 1.00 0.00 C ATOM 637 O LEU A 73 67.782 1.666 -1.811 1.00 0.00 O ATOM 638 CB LEU A 73 68.758 -1.090 -2.497 1.00 0.00 C ATOM 639 CG LEU A 73 68.876 -2.611 -2.370 1.00 0.00 C ATOM 640 CD1 LEU A 73 68.680 -3.253 -3.745 1.00 0.00 C ATOM 641 CD2 LEU A 73 70.264 -2.972 -1.834 1.00 0.00 C ATOM 0 H LEU A 73 66.553 -0.993 -1.336 1.00 0.00 H new ATOM 0 HA LEU A 73 69.415 -0.766 -0.437 1.00 0.00 H new ATOM 0 HB2 LEU A 73 67.898 -0.832 -3.116 1.00 0.00 H new ATOM 0 HB3 LEU A 73 69.640 -0.687 -2.994 1.00 0.00 H new ATOM 0 HG LEU A 73 68.113 -2.979 -1.683 1.00 0.00 H new ATOM 0 HD11 LEU A 73 68.764 -4.336 -3.656 1.00 0.00 H new ATOM 0 HD12 LEU A 73 67.693 -2.996 -4.129 1.00 0.00 H new ATOM 0 HD13 LEU A 73 69.443 -2.885 -4.430 1.00 0.00 H new ATOM 0 HD21 LEU A 73 70.349 -4.055 -1.743 1.00 0.00 H new ATOM 0 HD22 LEU A 73 71.026 -2.605 -2.521 1.00 0.00 H new ATOM 0 HD23 LEU A 73 70.407 -2.514 -0.855 1.00 0.00 H new ATOM 653 N ALA A 74 69.642 1.678 -0.604 1.00 0.00 N ATOM 654 CA ALA A 74 69.815 3.158 -0.733 1.00 0.00 C ATOM 655 C ALA A 74 71.302 3.516 -0.812 1.00 0.00 C ATOM 656 O ALA A 74 72.129 2.889 -0.174 1.00 0.00 O ATOM 657 CB ALA A 74 69.193 3.742 0.536 1.00 0.00 C ATOM 0 H ALA A 74 70.345 1.214 -0.029 1.00 0.00 H new ATOM 0 HA ALA A 74 69.346 3.549 -1.636 1.00 0.00 H new ATOM 0 HB1 ALA A 74 69.280 4.828 0.517 1.00 0.00 H new ATOM 0 HB2 ALA A 74 68.140 3.463 0.587 1.00 0.00 H new ATOM 0 HB3 ALA A 74 69.714 3.351 1.410 1.00 0.00 H new ATOM 663 N SER A 75 71.636 4.519 -1.593 1.00 0.00 N ATOM 664 CA SER A 75 73.059 4.969 -1.711 1.00 0.00 C ATOM 665 C SER A 75 73.113 6.491 -1.858 1.00 0.00 C ATOM 666 O SER A 75 72.101 7.127 -2.102 1.00 0.00 O ATOM 667 CB SER A 75 73.597 4.279 -2.965 1.00 0.00 C ATOM 668 OG SER A 75 72.742 4.564 -4.062 1.00 0.00 O ATOM 0 H SER A 75 70.974 5.050 -2.159 1.00 0.00 H new ATOM 0 HA SER A 75 73.651 4.714 -0.832 1.00 0.00 H new ATOM 0 HB2 SER A 75 74.608 4.625 -3.178 1.00 0.00 H new ATOM 0 HB3 SER A 75 73.655 3.202 -2.805 1.00 0.00 H new ATOM 0 HG SER A 75 72.444 3.725 -4.471 1.00 0.00 H new ATOM 674 N GLY A 76 74.285 7.074 -1.711 1.00 0.00 N ATOM 675 CA GLY A 76 74.421 8.559 -1.835 1.00 0.00 C ATOM 676 C GLY A 76 75.887 8.974 -1.675 1.00 0.00 C ATOM 677 O GLY A 76 76.780 8.143 -1.703 1.00 0.00 O ATOM 0 H GLY A 76 75.154 6.579 -1.510 1.00 0.00 H new ATOM 0 HA2 GLY A 76 74.047 8.885 -2.806 1.00 0.00 H new ATOM 0 HA3 GLY A 76 73.812 9.051 -1.077 1.00 0.00 H new ATOM 681 N CYS A 77 76.127 10.255 -1.503 1.00 0.00 N ATOM 682 CA CYS A 77 77.528 10.779 -1.417 1.00 0.00 C ATOM 683 C CYS A 77 77.942 10.950 0.049 1.00 0.00 C ATOM 684 O CYS A 77 77.203 11.504 0.844 1.00 0.00 O ATOM 685 CB CYS A 77 77.480 12.144 -2.119 1.00 0.00 C ATOM 686 SG CYS A 77 77.809 11.949 -3.891 1.00 0.00 S ATOM 0 H CYS A 77 75.402 10.967 -1.418 1.00 0.00 H new ATOM 0 HA CYS A 77 78.251 10.104 -1.875 1.00 0.00 H new ATOM 0 HB2 CYS A 77 76.502 12.603 -1.972 1.00 0.00 H new ATOM 0 HB3 CYS A 77 78.217 12.815 -1.677 1.00 0.00 H new ATOM 691 N MET A 78 79.119 10.477 0.402 1.00 0.00 N ATOM 692 CA MET A 78 79.616 10.616 1.807 1.00 0.00 C ATOM 693 C MET A 78 80.618 11.771 1.904 1.00 0.00 C ATOM 694 O MET A 78 81.552 11.850 1.128 1.00 0.00 O ATOM 695 CB MET A 78 80.309 9.287 2.112 1.00 0.00 C ATOM 696 CG MET A 78 80.644 9.214 3.604 1.00 0.00 C ATOM 697 SD MET A 78 81.572 7.699 3.944 1.00 0.00 S ATOM 698 CE MET A 78 80.174 6.550 3.870 1.00 0.00 C ATOM 0 H MET A 78 79.759 9.997 -0.231 1.00 0.00 H new ATOM 0 HA MET A 78 78.811 10.832 2.509 1.00 0.00 H new ATOM 0 HB2 MET A 78 79.662 8.455 1.833 1.00 0.00 H new ATOM 0 HB3 MET A 78 81.219 9.195 1.520 1.00 0.00 H new ATOM 0 HG2 MET A 78 81.229 10.085 3.899 1.00 0.00 H new ATOM 0 HG3 MET A 78 79.728 9.231 4.194 1.00 0.00 H new ATOM 0 HE1 MET A 78 79.949 6.186 4.872 1.00 0.00 H new ATOM 0 HE2 MET A 78 79.302 7.064 3.466 1.00 0.00 H new ATOM 0 HE3 MET A 78 80.429 5.708 3.227 1.00 0.00 H new ATOM 708 N LYS A 79 80.421 12.661 2.854 1.00 0.00 N ATOM 709 CA LYS A 79 81.388 13.794 3.058 1.00 0.00 C ATOM 710 C LYS A 79 82.761 13.260 3.500 1.00 0.00 C ATOM 711 O LYS A 79 82.908 12.083 3.779 1.00 0.00 O ATOM 712 CB LYS A 79 80.771 14.708 4.136 1.00 0.00 C ATOM 713 CG LYS A 79 80.572 13.953 5.461 1.00 0.00 C ATOM 714 CD LYS A 79 80.106 14.933 6.539 1.00 0.00 C ATOM 715 CE LYS A 79 80.180 14.257 7.910 1.00 0.00 C ATOM 716 NZ LYS A 79 78.919 13.471 8.018 1.00 0.00 N ATOM 0 H LYS A 79 79.630 12.651 3.498 1.00 0.00 H new ATOM 0 HA LYS A 79 81.552 14.347 2.133 1.00 0.00 H new ATOM 0 HB2 LYS A 79 81.418 15.570 4.299 1.00 0.00 H new ATOM 0 HB3 LYS A 79 79.813 15.091 3.786 1.00 0.00 H new ATOM 0 HG2 LYS A 79 79.836 13.159 5.333 1.00 0.00 H new ATOM 0 HG3 LYS A 79 81.504 13.477 5.765 1.00 0.00 H new ATOM 0 HD2 LYS A 79 80.731 15.826 6.528 1.00 0.00 H new ATOM 0 HD3 LYS A 79 79.085 15.256 6.335 1.00 0.00 H new ATOM 0 HE2 LYS A 79 81.055 13.612 7.986 1.00 0.00 H new ATOM 0 HE3 LYS A 79 80.256 14.993 8.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 78.895 12.977 8.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 78.103 14.112 7.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 78.877 12.774 7.247 1.00 0.00 H new ATOM 994 N ARG A 97 71.776 -5.162 9.045 1.00 0.00 N ATOM 995 CA ARG A 97 72.019 -4.534 7.711 1.00 0.00 C ATOM 996 C ARG A 97 73.418 -4.892 7.189 1.00 0.00 C ATOM 997 O ARG A 97 74.261 -5.366 7.930 1.00 0.00 O ATOM 998 CB ARG A 97 71.868 -3.018 7.931 1.00 0.00 C ATOM 999 CG ARG A 97 72.905 -2.496 8.937 1.00 0.00 C ATOM 1000 CD ARG A 97 72.589 -1.041 9.289 1.00 0.00 C ATOM 1001 NE ARG A 97 73.746 -0.585 10.124 1.00 0.00 N ATOM 1002 CZ ARG A 97 74.907 -0.235 9.595 1.00 0.00 C ATOM 1003 NH1 ARG A 97 75.133 -0.267 8.298 1.00 0.00 N ATOM 1004 NH2 ARG A 97 75.865 0.155 10.389 1.00 0.00 N ATOM 0 HA ARG A 97 71.316 -4.892 6.959 1.00 0.00 H new ATOM 0 HB2 ARG A 97 71.985 -2.497 6.981 1.00 0.00 H new ATOM 0 HB3 ARG A 97 70.864 -2.799 8.293 1.00 0.00 H new ATOM 0 HG2 ARG A 97 72.894 -3.110 9.838 1.00 0.00 H new ATOM 0 HG3 ARG A 97 73.907 -2.569 8.514 1.00 0.00 H new ATOM 0 HD2 ARG A 97 72.485 -0.431 8.391 1.00 0.00 H new ATOM 0 HD3 ARG A 97 71.651 -0.962 9.838 1.00 0.00 H new ATOM 0 HE ARG A 97 73.635 -0.543 11.137 1.00 0.00 H new ATOM 0 HH11 ARG A 97 74.398 -0.570 7.660 1.00 0.00 H new ATOM 0 HH12 ARG A 97 76.043 0.012 7.932 1.00 0.00 H new ATOM 0 HH21 ARG A 97 75.711 0.186 11.397 1.00 0.00 H new ATOM 0 HH22 ARG A 97 76.768 0.429 10.002 1.00 0.00 H new ATOM 1018 N THR A 98 73.652 -4.663 5.919 1.00 0.00 N ATOM 1019 CA THR A 98 75.035 -4.758 5.357 1.00 0.00 C ATOM 1020 C THR A 98 75.385 -3.443 4.659 1.00 0.00 C ATOM 1021 O THR A 98 74.514 -2.776 4.130 1.00 0.00 O ATOM 1022 CB THR A 98 74.987 -5.908 4.348 1.00 0.00 C ATOM 1023 OG1 THR A 98 74.350 -7.031 4.938 1.00 0.00 O ATOM 1024 CG2 THR A 98 76.412 -6.285 3.939 1.00 0.00 C ATOM 0 H THR A 98 72.934 -4.411 5.240 1.00 0.00 H new ATOM 0 HA THR A 98 75.789 -4.936 6.124 1.00 0.00 H new ATOM 0 HB THR A 98 74.426 -5.596 3.467 1.00 0.00 H new ATOM 0 HG1 THR A 98 75.024 -7.700 5.180 1.00 0.00 H new ATOM 0 HG21 THR A 98 76.380 -7.104 3.220 1.00 0.00 H new ATOM 0 HG22 THR A 98 76.900 -5.423 3.485 1.00 0.00 H new ATOM 0 HG23 THR A 98 76.973 -6.597 4.820 1.00 0.00 H new ATOM 1032 N ILE A 99 76.645 -3.074 4.655 1.00 0.00 N ATOM 1033 CA ILE A 99 77.041 -1.726 4.139 1.00 0.00 C ATOM 1034 C ILE A 99 78.380 -1.813 3.392 1.00 0.00 C ATOM 1035 O ILE A 99 79.183 -2.695 3.649 1.00 0.00 O ATOM 1036 CB ILE A 99 77.122 -0.823 5.389 1.00 0.00 C ATOM 1037 CG1 ILE A 99 77.441 0.617 4.969 1.00 0.00 C ATOM 1038 CG2 ILE A 99 78.201 -1.320 6.362 1.00 0.00 C ATOM 1039 CD1 ILE A 99 77.160 1.564 6.136 1.00 0.00 C ATOM 0 H ILE A 99 77.417 -3.651 4.988 1.00 0.00 H new ATOM 0 HA ILE A 99 76.329 -1.324 3.418 1.00 0.00 H new ATOM 0 HB ILE A 99 76.157 -0.857 5.895 1.00 0.00 H new ATOM 0 HG12 ILE A 99 78.485 0.696 4.667 1.00 0.00 H new ATOM 0 HG13 ILE A 99 76.837 0.897 4.106 1.00 0.00 H new ATOM 0 HG21 ILE A 99 78.235 -0.665 7.233 1.00 0.00 H new ATOM 0 HG22 ILE A 99 77.964 -2.335 6.681 1.00 0.00 H new ATOM 0 HG23 ILE A 99 79.171 -1.313 5.864 1.00 0.00 H new ATOM 0 HD11 ILE A 99 77.387 2.587 5.837 1.00 0.00 H new ATOM 0 HD12 ILE A 99 76.109 1.493 6.418 1.00 0.00 H new ATOM 0 HD13 ILE A 99 77.783 1.288 6.987 1.00 0.00 H new ATOM 1051 N GLU A 100 78.612 -0.901 2.474 1.00 0.00 N ATOM 1052 CA GLU A 100 79.878 -0.916 1.677 1.00 0.00 C ATOM 1053 C GLU A 100 80.310 0.511 1.326 1.00 0.00 C ATOM 1054 O GLU A 100 79.493 1.412 1.261 1.00 0.00 O ATOM 1055 CB GLU A 100 79.542 -1.699 0.407 1.00 0.00 C ATOM 1056 CG GLU A 100 79.279 -3.164 0.758 1.00 0.00 C ATOM 1057 CD GLU A 100 79.240 -3.997 -0.524 1.00 0.00 C ATOM 1058 OE1 GLU A 100 80.286 -4.480 -0.925 1.00 0.00 O ATOM 1059 OE2 GLU A 100 78.166 -4.137 -1.084 1.00 0.00 O ATOM 0 H GLU A 100 77.971 -0.142 2.243 1.00 0.00 H new ATOM 0 HA GLU A 100 80.701 -1.367 2.230 1.00 0.00 H new ATOM 0 HB2 GLU A 100 78.665 -1.268 -0.076 1.00 0.00 H new ATOM 0 HB3 GLU A 100 80.365 -1.628 -0.304 1.00 0.00 H new ATOM 0 HG2 GLU A 100 80.059 -3.536 1.422 1.00 0.00 H new ATOM 0 HG3 GLU A 100 78.334 -3.257 1.293 1.00 0.00 H new ATOM 1066 N CYS A 101 81.591 0.709 1.101 1.00 0.00 N ATOM 1067 CA CYS A 101 82.108 2.054 0.689 1.00 0.00 C ATOM 1068 C CYS A 101 83.248 1.893 -0.328 1.00 0.00 C ATOM 1069 O CYS A 101 83.949 0.896 -0.320 1.00 0.00 O ATOM 1070 CB CYS A 101 82.592 2.738 1.985 1.00 0.00 C ATOM 1071 SG CYS A 101 83.892 1.774 2.817 1.00 0.00 S ATOM 0 H CYS A 101 82.306 -0.013 1.187 1.00 0.00 H new ATOM 0 HA CYS A 101 81.342 2.657 0.201 1.00 0.00 H new ATOM 0 HB2 CYS A 101 82.971 3.733 1.751 1.00 0.00 H new ATOM 0 HB3 CYS A 101 81.748 2.870 2.662 1.00 0.00 H new ATOM 0 HG CYS A 101 84.455 0.974 1.960 1.00 0.00 H new ATOM 1076 N CYS A 102 83.431 2.868 -1.192 1.00 0.00 N ATOM 1077 CA CYS A 102 84.435 2.733 -2.301 1.00 0.00 C ATOM 1078 C CYS A 102 84.871 4.111 -2.810 1.00 0.00 C ATOM 1079 O CYS A 102 84.052 4.986 -3.031 1.00 0.00 O ATOM 1080 CB CYS A 102 83.761 1.909 -3.416 1.00 0.00 C ATOM 1081 SG CYS A 102 82.184 2.644 -3.944 1.00 0.00 S ATOM 0 H CYS A 102 82.926 3.754 -1.176 1.00 0.00 H new ATOM 0 HA CYS A 102 85.338 2.233 -1.952 1.00 0.00 H new ATOM 0 HB2 CYS A 102 84.433 1.838 -4.271 1.00 0.00 H new ATOM 0 HB3 CYS A 102 83.587 0.893 -3.062 1.00 0.00 H new ATOM 1086 N ARG A 103 86.162 4.299 -2.993 1.00 0.00 N ATOM 1087 CA ARG A 103 86.708 5.646 -3.352 1.00 0.00 C ATOM 1088 C ARG A 103 87.157 5.675 -4.821 1.00 0.00 C ATOM 1089 O ARG A 103 88.254 6.103 -5.142 1.00 0.00 O ATOM 1090 CB ARG A 103 87.904 5.842 -2.410 1.00 0.00 C ATOM 1091 CG ARG A 103 88.115 7.335 -2.152 1.00 0.00 C ATOM 1092 CD ARG A 103 89.320 7.527 -1.226 1.00 0.00 C ATOM 1093 NE ARG A 103 90.505 7.120 -2.046 1.00 0.00 N ATOM 1094 CZ ARG A 103 91.024 7.903 -2.978 1.00 0.00 C ATOM 1095 NH1 ARG A 103 90.539 9.094 -3.252 1.00 0.00 N ATOM 1096 NH2 ARG A 103 92.058 7.476 -3.651 1.00 0.00 N ATOM 0 H ARG A 103 86.865 3.565 -2.907 1.00 0.00 H new ATOM 0 HA ARG A 103 85.966 6.437 -3.244 1.00 0.00 H new ATOM 0 HB2 ARG A 103 87.728 5.321 -1.469 1.00 0.00 H new ATOM 0 HB3 ARG A 103 88.802 5.408 -2.851 1.00 0.00 H new ATOM 0 HG2 ARG A 103 88.280 7.858 -3.094 1.00 0.00 H new ATOM 0 HG3 ARG A 103 87.222 7.767 -1.699 1.00 0.00 H new ATOM 0 HD2 ARG A 103 89.404 8.563 -0.897 1.00 0.00 H new ATOM 0 HD3 ARG A 103 89.231 6.914 -0.329 1.00 0.00 H new ATOM 0 HE ARG A 103 90.927 6.206 -1.880 1.00 0.00 H new ATOM 0 HH11 ARG A 103 89.732 9.447 -2.738 1.00 0.00 H new ATOM 0 HH12 ARG A 103 90.970 9.665 -3.979 1.00 0.00 H new ATOM 0 HH21 ARG A 103 92.450 6.555 -3.454 1.00 0.00 H new ATOM 0 HH22 ARG A 103 92.474 8.063 -4.374 1.00 0.00 H new ATOM 1110 N THR A 104 86.304 5.223 -5.711 1.00 0.00 N ATOM 1111 CA THR A 104 86.617 5.263 -7.174 1.00 0.00 C ATOM 1112 C THR A 104 85.347 5.572 -7.969 1.00 0.00 C ATOM 1113 O THR A 104 84.252 5.247 -7.552 1.00 0.00 O ATOM 1114 CB THR A 104 87.156 3.869 -7.506 1.00 0.00 C ATOM 1115 OG1 THR A 104 86.270 2.883 -7.001 1.00 0.00 O ATOM 1116 CG2 THR A 104 88.535 3.690 -6.871 1.00 0.00 C ATOM 0 H THR A 104 85.394 4.824 -5.482 1.00 0.00 H new ATOM 0 HA THR A 104 87.341 6.037 -7.428 1.00 0.00 H new ATOM 0 HB THR A 104 87.238 3.761 -8.588 1.00 0.00 H new ATOM 0 HG1 THR A 104 86.616 1.992 -7.216 1.00 0.00 H new ATOM 0 HG21 THR A 104 88.918 2.697 -7.108 1.00 0.00 H new ATOM 0 HG22 THR A 104 89.217 4.445 -7.262 1.00 0.00 H new ATOM 0 HG23 THR A 104 88.455 3.800 -5.790 1.00 0.00 H new ATOM 1124 N ASN A 105 85.495 6.192 -9.115 1.00 0.00 N ATOM 1125 CA ASN A 105 84.318 6.849 -9.787 1.00 0.00 C ATOM 1126 C ASN A 105 83.233 5.829 -10.154 1.00 0.00 C ATOM 1127 O ASN A 105 83.508 4.785 -10.718 1.00 0.00 O ATOM 1128 CB ASN A 105 84.866 7.551 -11.043 1.00 0.00 C ATOM 1129 CG ASN A 105 85.558 6.545 -11.975 1.00 0.00 C ATOM 1130 OD1 ASN A 105 84.905 5.753 -12.625 1.00 0.00 O ATOM 1131 ND2 ASN A 105 86.860 6.548 -12.068 1.00 0.00 N ATOM 0 H ASN A 105 86.379 6.274 -9.618 1.00 0.00 H new ATOM 0 HA ASN A 105 83.843 7.562 -9.114 1.00 0.00 H new ATOM 0 HB2 ASN A 105 84.051 8.044 -11.574 1.00 0.00 H new ATOM 0 HB3 ASN A 105 85.572 8.328 -10.751 1.00 0.00 H new ATOM 0 HD21 ASN A 105 87.329 5.886 -12.686 1.00 0.00 H new ATOM 0 HD22 ASN A 105 87.409 7.213 -11.523 1.00 0.00 H new ATOM 1138 N LEU A 106 81.992 6.142 -9.828 1.00 0.00 N ATOM 1139 CA LEU A 106 80.824 5.241 -10.132 1.00 0.00 C ATOM 1140 C LEU A 106 81.053 3.810 -9.619 1.00 0.00 C ATOM 1141 O LEU A 106 80.511 2.864 -10.165 1.00 0.00 O ATOM 1142 CB LEU A 106 80.670 5.239 -11.664 1.00 0.00 C ATOM 1143 CG LEU A 106 80.394 6.659 -12.176 1.00 0.00 C ATOM 1144 CD1 LEU A 106 80.465 6.670 -13.704 1.00 0.00 C ATOM 1145 CD2 LEU A 106 79.001 7.111 -11.728 1.00 0.00 C ATOM 0 H LEU A 106 81.736 7.007 -9.352 1.00 0.00 H new ATOM 0 HA LEU A 106 79.926 5.605 -9.632 1.00 0.00 H new ATOM 0 HB2 LEU A 106 81.577 4.849 -12.126 1.00 0.00 H new ATOM 0 HB3 LEU A 106 79.854 4.576 -11.953 1.00 0.00 H new ATOM 0 HG LEU A 106 81.141 7.340 -11.769 1.00 0.00 H new ATOM 0 HD11 LEU A 106 80.269 7.678 -14.070 1.00 0.00 H new ATOM 0 HD12 LEU A 106 81.458 6.354 -14.024 1.00 0.00 H new ATOM 0 HD13 LEU A 106 79.719 5.986 -14.108 1.00 0.00 H new ATOM 0 HD21 LEU A 106 78.811 8.120 -12.094 1.00 0.00 H new ATOM 0 HD22 LEU A 106 78.251 6.431 -12.131 1.00 0.00 H new ATOM 0 HD23 LEU A 106 78.949 7.105 -10.639 1.00 0.00 H new ATOM 1157 N CYS A 107 81.850 3.651 -8.581 1.00 0.00 N ATOM 1158 CA CYS A 107 82.023 2.293 -7.950 1.00 0.00 C ATOM 1159 C CYS A 107 80.702 1.767 -7.367 1.00 0.00 C ATOM 1160 O CYS A 107 80.533 0.568 -7.210 1.00 0.00 O ATOM 1161 CB CYS A 107 83.090 2.443 -6.845 1.00 0.00 C ATOM 1162 SG CYS A 107 82.615 3.690 -5.609 1.00 0.00 S ATOM 0 H CYS A 107 82.387 4.400 -8.144 1.00 0.00 H new ATOM 0 HA CYS A 107 82.337 1.567 -8.700 1.00 0.00 H new ATOM 0 HB2 CYS A 107 83.240 1.482 -6.352 1.00 0.00 H new ATOM 0 HB3 CYS A 107 84.042 2.723 -7.295 1.00 0.00 H new ATOM 1167 N ASN A 108 79.774 2.644 -7.050 1.00 0.00 N ATOM 1168 CA ASN A 108 78.449 2.195 -6.498 1.00 0.00 C ATOM 1169 C ASN A 108 77.577 1.574 -7.596 1.00 0.00 C ATOM 1170 O ASN A 108 76.770 0.702 -7.325 1.00 0.00 O ATOM 1171 CB ASN A 108 77.780 3.458 -5.935 1.00 0.00 C ATOM 1172 CG ASN A 108 78.173 3.655 -4.468 1.00 0.00 C ATOM 1173 OD1 ASN A 108 79.255 3.284 -4.055 1.00 0.00 O ATOM 1174 ND2 ASN A 108 77.333 4.236 -3.657 1.00 0.00 N ATOM 0 H ASN A 108 79.877 3.654 -7.150 1.00 0.00 H new ATOM 0 HA ASN A 108 78.581 1.430 -5.732 1.00 0.00 H new ATOM 0 HB2 ASN A 108 78.079 4.328 -6.519 1.00 0.00 H new ATOM 0 HB3 ASN A 108 76.697 3.374 -6.021 1.00 0.00 H new ATOM 0 HD21 ASN A 108 77.584 4.378 -2.679 1.00 0.00 H new ATOM 0 HD22 ASN A 108 76.425 4.548 -4.001 1.00 0.00 H new ATOM 1181 N GLN A 109 77.734 2.012 -8.829 1.00 0.00 N ATOM 1182 CA GLN A 109 76.763 1.627 -9.913 1.00 0.00 C ATOM 1183 C GLN A 109 76.766 0.109 -10.135 1.00 0.00 C ATOM 1184 O GLN A 109 75.726 -0.491 -10.346 1.00 0.00 O ATOM 1185 CB GLN A 109 77.243 2.345 -11.180 1.00 0.00 C ATOM 1186 CG GLN A 109 76.170 2.240 -12.267 1.00 0.00 C ATOM 1187 CD GLN A 109 76.702 2.835 -13.570 1.00 0.00 C ATOM 1188 OE1 GLN A 109 76.087 3.854 -14.109 1.00 0.00 O flip ATOM 1189 NE2 GLN A 109 77.689 2.371 -14.105 1.00 0.00 N flip ATOM 0 H GLN A 109 78.494 2.621 -9.132 1.00 0.00 H new ATOM 0 HA GLN A 109 75.744 1.909 -9.647 1.00 0.00 H new ATOM 0 HB2 GLN A 109 77.451 3.392 -10.960 1.00 0.00 H new ATOM 0 HB3 GLN A 109 78.175 1.902 -11.531 1.00 0.00 H new ATOM 0 HG2 GLN A 109 75.892 1.197 -12.418 1.00 0.00 H new ATOM 0 HG3 GLN A 109 75.269 2.768 -11.955 1.00 0.00 H new ATOM 0 HE21 GLN A 109 78.170 1.576 -13.685 1.00 0.00 H new ATOM 0 HE22 GLN A 109 78.037 2.777 -14.974 1.00 0.00 H new ATOM 1198 N TYR A 110 77.928 -0.504 -10.086 1.00 0.00 N ATOM 1199 CA TYR A 110 78.031 -1.981 -10.313 1.00 0.00 C ATOM 1200 C TYR A 110 78.160 -2.753 -8.990 1.00 0.00 C ATOM 1201 O TYR A 110 78.545 -3.909 -8.993 1.00 0.00 O ATOM 1202 CB TYR A 110 79.299 -2.157 -11.151 1.00 0.00 C ATOM 1203 CG TYR A 110 79.220 -1.498 -12.509 1.00 0.00 C ATOM 1204 CD1 TYR A 110 78.284 -1.971 -13.480 1.00 0.00 C ATOM 1205 CD2 TYR A 110 80.082 -0.401 -12.821 1.00 0.00 C ATOM 1206 CE1 TYR A 110 78.210 -1.348 -14.764 1.00 0.00 C ATOM 1207 CE2 TYR A 110 80.009 0.221 -14.106 1.00 0.00 C ATOM 1208 CZ TYR A 110 79.073 -0.252 -15.076 1.00 0.00 C ATOM 1209 OH TYR A 110 79.002 0.350 -16.317 1.00 0.00 O ATOM 0 H TYR A 110 78.816 -0.039 -9.897 1.00 0.00 H new ATOM 0 HA TYR A 110 77.139 -2.371 -10.804 1.00 0.00 H new ATOM 0 HB2 TYR A 110 80.147 -1.744 -10.604 1.00 0.00 H new ATOM 0 HB3 TYR A 110 79.493 -3.221 -11.283 1.00 0.00 H new ATOM 0 HD1 TYR A 110 77.633 -2.799 -13.243 1.00 0.00 H new ATOM 0 HD2 TYR A 110 80.788 -0.042 -12.086 1.00 0.00 H new ATOM 0 HE1 TYR A 110 77.503 -1.705 -15.498 1.00 0.00 H new ATOM 0 HE2 TYR A 110 80.661 1.048 -14.343 1.00 0.00 H new ATOM 0 HH TYR A 110 79.655 1.079 -16.365 1.00 0.00 H new ATOM 1219 N LEU A 111 77.845 -2.131 -7.869 1.00 0.00 N ATOM 1220 CA LEU A 111 78.042 -2.798 -6.541 1.00 0.00 C ATOM 1221 C LEU A 111 76.691 -3.049 -5.865 1.00 0.00 C ATOM 1222 O LEU A 111 76.036 -2.123 -5.420 1.00 0.00 O ATOM 1223 CB LEU A 111 78.874 -1.806 -5.724 1.00 0.00 C ATOM 1224 CG LEU A 111 79.337 -2.470 -4.427 1.00 0.00 C ATOM 1225 CD1 LEU A 111 80.502 -3.416 -4.724 1.00 0.00 C ATOM 1226 CD2 LEU A 111 79.794 -1.395 -3.439 1.00 0.00 C ATOM 0 H LEU A 111 77.459 -1.188 -7.822 1.00 0.00 H new ATOM 0 HA LEU A 111 78.532 -3.767 -6.634 1.00 0.00 H new ATOM 0 HB2 LEU A 111 79.736 -1.476 -6.303 1.00 0.00 H new ATOM 0 HB3 LEU A 111 78.282 -0.919 -5.499 1.00 0.00 H new ATOM 0 HG LEU A 111 78.511 -3.035 -3.995 1.00 0.00 H new ATOM 0 HD11 LEU A 111 80.832 -3.889 -3.799 1.00 0.00 H new ATOM 0 HD12 LEU A 111 80.178 -4.182 -5.428 1.00 0.00 H new ATOM 0 HD13 LEU A 111 81.328 -2.851 -5.157 1.00 0.00 H new ATOM 0 HD21 LEU A 111 80.124 -1.868 -2.514 1.00 0.00 H new ATOM 0 HD22 LEU A 111 80.619 -0.830 -3.872 1.00 0.00 H new ATOM 0 HD23 LEU A 111 78.965 -0.721 -3.226 1.00 0.00 H new ATOM 1238 N GLN A 112 76.278 -4.295 -5.791 1.00 0.00 N ATOM 1239 CA GLN A 112 75.029 -4.650 -5.047 1.00 0.00 C ATOM 1240 C GLN A 112 75.380 -5.156 -3.633 1.00 0.00 C ATOM 1241 O GLN A 112 76.099 -6.132 -3.518 1.00 0.00 O ATOM 1242 CB GLN A 112 74.393 -5.776 -5.865 1.00 0.00 C ATOM 1243 CG GLN A 112 72.963 -6.016 -5.376 1.00 0.00 C ATOM 1244 CD GLN A 112 72.404 -7.279 -6.036 1.00 0.00 C ATOM 1245 OE1 GLN A 112 71.783 -7.210 -7.078 1.00 0.00 O ATOM 1246 NE2 GLN A 112 72.598 -8.438 -5.467 1.00 0.00 N ATOM 0 H GLN A 112 76.759 -5.086 -6.219 1.00 0.00 H new ATOM 0 HA GLN A 112 74.361 -3.796 -4.928 1.00 0.00 H new ATOM 0 HB2 GLN A 112 74.388 -5.513 -6.923 1.00 0.00 H new ATOM 0 HB3 GLN A 112 74.981 -6.689 -5.766 1.00 0.00 H new ATOM 0 HG2 GLN A 112 72.951 -6.124 -4.291 1.00 0.00 H new ATOM 0 HG3 GLN A 112 72.336 -5.158 -5.618 1.00 0.00 H new ATOM 0 HE21 GLN A 112 73.119 -8.496 -4.592 1.00 0.00 H new ATOM 0 HE22 GLN A 112 72.228 -9.286 -5.897 1.00 0.00 H new ATOM 1255 N PRO A 113 74.878 -4.496 -2.593 1.00 0.00 N ATOM 1256 CA PRO A 113 75.084 -5.009 -1.209 1.00 0.00 C ATOM 1257 C PRO A 113 74.252 -6.276 -0.981 1.00 0.00 C ATOM 1258 O PRO A 113 73.144 -6.390 -1.475 1.00 0.00 O ATOM 1259 CB PRO A 113 74.598 -3.869 -0.313 1.00 0.00 C ATOM 1260 CG PRO A 113 73.646 -3.090 -1.159 1.00 0.00 C ATOM 1261 CD PRO A 113 74.098 -3.241 -2.585 1.00 0.00 C ATOM 0 HA PRO A 113 76.120 -5.282 -1.008 1.00 0.00 H new ATOM 0 HB2 PRO A 113 74.108 -4.252 0.582 1.00 0.00 H new ATOM 0 HB3 PRO A 113 75.429 -3.247 0.020 1.00 0.00 H new ATOM 0 HG2 PRO A 113 72.629 -3.461 -1.036 1.00 0.00 H new ATOM 0 HG3 PRO A 113 73.640 -2.040 -0.866 1.00 0.00 H new ATOM 0 HD2 PRO A 113 73.249 -3.296 -3.267 1.00 0.00 H new ATOM 0 HD3 PRO A 113 74.706 -2.393 -2.901 1.00 0.00 H new ATOM 1269 N THR A 114 74.787 -7.219 -0.238 1.00 0.00 N ATOM 1270 CA THR A 114 74.038 -8.477 0.068 1.00 0.00 C ATOM 1271 C THR A 114 74.258 -8.878 1.529 1.00 0.00 C ATOM 1272 O THR A 114 75.300 -8.601 2.100 1.00 0.00 O ATOM 1273 CB THR A 114 74.620 -9.531 -0.875 1.00 0.00 C ATOM 1274 OG1 THR A 114 76.035 -9.550 -0.745 1.00 0.00 O ATOM 1275 CG2 THR A 114 74.243 -9.193 -2.318 1.00 0.00 C ATOM 0 H THR A 114 75.720 -7.168 0.172 1.00 0.00 H new ATOM 0 HA THR A 114 72.963 -8.362 -0.072 1.00 0.00 H new ATOM 0 HB THR A 114 74.217 -10.511 -0.618 1.00 0.00 H new ATOM 0 HG1 THR A 114 76.410 -10.226 -1.347 1.00 0.00 H new ATOM 0 HG21 THR A 114 74.659 -9.945 -2.988 1.00 0.00 H new ATOM 0 HG22 THR A 114 73.158 -9.179 -2.417 1.00 0.00 H new ATOM 0 HG23 THR A 114 74.644 -8.213 -2.579 1.00 0.00 H new ATOM 1283 N LEU A 115 73.286 -9.530 2.129 1.00 0.00 N ATOM 1284 CA LEU A 115 73.417 -9.952 3.565 1.00 0.00 C ATOM 1285 C LEU A 115 74.450 -11.086 3.690 1.00 0.00 C ATOM 1286 O LEU A 115 74.648 -11.818 2.738 1.00 0.00 O ATOM 1287 CB LEU A 115 72.030 -10.446 3.988 1.00 0.00 C ATOM 1288 CG LEU A 115 71.160 -9.253 4.383 1.00 0.00 C ATOM 1289 CD1 LEU A 115 69.685 -9.652 4.321 1.00 0.00 C ATOM 1290 CD2 LEU A 115 71.510 -8.819 5.810 1.00 0.00 C ATOM 0 H LEU A 115 72.405 -9.789 1.685 1.00 0.00 H new ATOM 0 HA LEU A 115 73.756 -9.131 4.196 1.00 0.00 H new ATOM 0 HB2 LEU A 115 71.563 -10.995 3.170 1.00 0.00 H new ATOM 0 HB3 LEU A 115 72.119 -11.138 4.826 1.00 0.00 H new ATOM 0 HG LEU A 115 71.342 -8.428 3.695 1.00 0.00 H new ATOM 0 HD11 LEU A 115 69.066 -8.801 4.603 1.00 0.00 H new ATOM 0 HD12 LEU A 115 69.435 -9.963 3.307 1.00 0.00 H new ATOM 0 HD13 LEU A 115 69.502 -10.477 5.009 1.00 0.00 H new ATOM 0 HD21 LEU A 115 70.891 -7.968 6.094 1.00 0.00 H new ATOM 0 HD22 LEU A 115 71.328 -9.646 6.497 1.00 0.00 H new ATOM 0 HD23 LEU A 115 72.561 -8.534 5.856 1.00 0.00 H new