USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 426 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 46 THR OG1 : rot -74:sc= -3.66! USER MOD Set 1.2: A 51 THR OG1 : rot -95:sc= 0.999 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.207 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.0089 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 MET CE :methyl -163:sc= -0.71 (180deg=-0.882) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 99:sc= 1.13 USER MOD Single : A 48 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0143) USER MOD Single : A 56 SER OG : rot -118:sc= 1.24 USER MOD Single : A 57 ASN : amide:sc= -0.957 K(o=-0.96,f=-2!) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -11.253 -3.459 -0.829 1.00 0.00 N ATOM 60 CA GLY A 7 -9.923 -2.919 -0.615 1.00 0.00 C ATOM 61 C GLY A 7 -9.845 -2.041 0.618 1.00 0.00 C ATOM 62 O GLY A 7 -10.668 -1.145 0.804 1.00 0.00 O ATOM 0 HA2 GLY A 7 -9.212 -3.740 -0.518 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.624 -2.340 -1.489 1.00 0.00 H new ATOM 66 N LYS A 8 -8.853 -2.298 1.463 1.00 0.00 N ATOM 67 CA LYS A 8 -8.669 -1.525 2.686 1.00 0.00 C ATOM 68 C LYS A 8 -7.899 -0.238 2.405 1.00 0.00 C ATOM 69 O LYS A 8 -7.101 -0.172 1.470 1.00 0.00 O ATOM 70 CB LYS A 8 -7.928 -2.358 3.734 1.00 0.00 C ATOM 71 CG LYS A 8 -8.818 -3.350 4.462 1.00 0.00 C ATOM 72 CD LYS A 8 -9.086 -4.584 3.616 1.00 0.00 C ATOM 73 CE LYS A 8 -9.572 -5.747 4.466 1.00 0.00 C ATOM 74 NZ LYS A 8 -10.013 -6.898 3.631 1.00 0.00 N ATOM 0 H LYS A 8 -8.163 -3.036 1.324 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.654 -1.261 3.072 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.116 -2.899 3.248 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.473 -1.688 4.463 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -8.345 -3.645 5.399 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.763 -2.872 4.719 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.832 -4.351 2.856 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.175 -4.871 3.091 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.772 -6.068 5.134 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.399 -5.417 5.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.337 -7.670 4.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.793 -6.599 3.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -9.217 -7.230 3.049 1.00 0.00 H new ATOM 88 N VAL A 9 -8.142 0.782 3.222 1.00 0.00 N ATOM 89 CA VAL A 9 -7.468 2.065 3.063 1.00 0.00 C ATOM 90 C VAL A 9 -6.548 2.353 4.244 1.00 0.00 C ATOM 91 O VAL A 9 -7.009 2.638 5.350 1.00 0.00 O ATOM 92 CB VAL A 9 -8.481 3.217 2.924 1.00 0.00 C ATOM 93 CG1 VAL A 9 -7.761 4.541 2.724 1.00 0.00 C ATOM 94 CG2 VAL A 9 -9.442 2.945 1.776 1.00 0.00 C ATOM 0 H VAL A 9 -8.800 0.745 4.000 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.874 2.000 2.151 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.060 3.282 3.845 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.493 5.343 2.628 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.117 4.738 3.581 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.155 4.493 1.819 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.151 3.769 1.692 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.881 2.853 0.846 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.984 2.018 1.967 1.00 0.00 H new ATOM 104 N PHE A 10 -5.243 2.276 4.003 1.00 0.00 N ATOM 105 CA PHE A 10 -4.257 2.528 5.047 1.00 0.00 C ATOM 106 C PHE A 10 -3.546 3.858 4.815 1.00 0.00 C ATOM 107 O PHE A 10 -3.241 4.221 3.678 1.00 0.00 O ATOM 108 CB PHE A 10 -3.233 1.392 5.095 1.00 0.00 C ATOM 109 CG PHE A 10 -3.743 0.155 5.778 1.00 0.00 C ATOM 110 CD1 PHE A 10 -4.641 -0.685 5.139 1.00 0.00 C ATOM 111 CD2 PHE A 10 -3.322 -0.169 7.058 1.00 0.00 C ATOM 112 CE1 PHE A 10 -5.112 -1.823 5.766 1.00 0.00 C ATOM 113 CE2 PHE A 10 -3.789 -1.307 7.689 1.00 0.00 C ATOM 114 CZ PHE A 10 -4.685 -2.135 7.041 1.00 0.00 C ATOM 0 H PHE A 10 -4.844 2.041 3.094 1.00 0.00 H new ATOM 0 HA PHE A 10 -4.781 2.578 6.002 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -2.935 1.139 4.078 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.339 1.741 5.612 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.976 -0.448 4.140 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.621 0.475 7.568 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.814 -2.468 5.259 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.454 -1.548 8.687 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.051 -3.025 7.531 1.00 0.00 H new ATOM 124 N ARG A 11 -3.287 4.581 5.899 1.00 0.00 N ATOM 125 CA ARG A 11 -2.614 5.872 5.814 1.00 0.00 C ATOM 126 C ARG A 11 -1.159 5.757 6.257 1.00 0.00 C ATOM 127 O ARG A 11 -0.833 4.983 7.157 1.00 0.00 O ATOM 128 CB ARG A 11 -3.340 6.907 6.676 1.00 0.00 C ATOM 129 CG ARG A 11 -2.635 8.252 6.736 1.00 0.00 C ATOM 130 CD ARG A 11 -3.582 9.359 7.171 1.00 0.00 C ATOM 131 NE ARG A 11 -3.641 9.488 8.625 1.00 0.00 N ATOM 132 CZ ARG A 11 -4.068 10.581 9.249 1.00 0.00 C ATOM 133 NH1 ARG A 11 -4.471 11.633 8.550 1.00 0.00 N ATOM 134 NH2 ARG A 11 -4.092 10.622 10.575 1.00 0.00 N ATOM 0 H ARG A 11 -3.533 4.295 6.847 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.635 6.196 4.774 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.347 7.051 6.285 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.444 6.516 7.688 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.798 8.194 7.431 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.220 8.491 5.757 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.259 10.305 6.736 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.580 9.155 6.784 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.338 8.696 9.192 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.454 11.605 7.531 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.798 12.470 9.032 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.783 9.814 11.116 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.420 11.461 11.053 1.00 0.00 H new ATOM 148 N ALA A 12 -0.288 6.531 5.618 1.00 0.00 N ATOM 149 CA ALA A 12 1.132 6.517 5.947 1.00 0.00 C ATOM 150 C ALA A 12 1.424 7.398 7.157 1.00 0.00 C ATOM 151 O ALA A 12 1.401 8.626 7.064 1.00 0.00 O ATOM 152 CB ALA A 12 1.955 6.971 4.750 1.00 0.00 C ATOM 0 H ALA A 12 -0.541 7.176 4.869 1.00 0.00 H new ATOM 0 HA ALA A 12 1.411 5.494 6.200 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.014 6.956 5.009 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.778 6.299 3.910 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.664 7.984 4.472 1.00 0.00 H new ATOM 158 N LEU A 13 1.698 6.763 8.292 1.00 0.00 N ATOM 159 CA LEU A 13 1.994 7.489 9.522 1.00 0.00 C ATOM 160 C LEU A 13 3.227 8.370 9.350 1.00 0.00 C ATOM 161 O LEU A 13 3.350 9.415 9.990 1.00 0.00 O ATOM 162 CB LEU A 13 2.209 6.509 10.676 1.00 0.00 C ATOM 163 CG LEU A 13 1.053 5.552 10.969 1.00 0.00 C ATOM 164 CD1 LEU A 13 1.490 4.470 11.943 1.00 0.00 C ATOM 165 CD2 LEU A 13 -0.144 6.314 11.517 1.00 0.00 C ATOM 0 H LEU A 13 1.721 5.748 8.386 1.00 0.00 H new ATOM 0 HA LEU A 13 1.142 8.129 9.752 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.099 5.917 10.462 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.417 7.083 11.579 1.00 0.00 H new ATOM 0 HG LEU A 13 0.757 5.073 10.035 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.654 3.798 12.140 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.316 3.905 11.512 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.813 4.930 12.877 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.957 5.617 11.720 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.139 6.820 12.440 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.472 7.051 10.784 1.00 0.00 H new ATOM 177 N TYR A 14 4.137 7.943 8.483 1.00 0.00 N ATOM 178 CA TYR A 14 5.362 8.692 8.227 1.00 0.00 C ATOM 179 C TYR A 14 5.975 8.294 6.888 1.00 0.00 C ATOM 180 O TYR A 14 5.650 7.245 6.329 1.00 0.00 O ATOM 181 CB TYR A 14 6.371 8.460 9.352 1.00 0.00 C ATOM 182 CG TYR A 14 5.731 8.232 10.703 1.00 0.00 C ATOM 183 CD1 TYR A 14 5.392 6.952 11.126 1.00 0.00 C ATOM 184 CD2 TYR A 14 5.463 9.296 11.556 1.00 0.00 C ATOM 185 CE1 TYR A 14 4.806 6.739 12.359 1.00 0.00 C ATOM 186 CE2 TYR A 14 4.879 9.092 12.790 1.00 0.00 C ATOM 187 CZ TYR A 14 4.552 7.812 13.187 1.00 0.00 C ATOM 188 OH TYR A 14 3.968 7.605 14.416 1.00 0.00 O ATOM 0 H TYR A 14 4.050 7.081 7.945 1.00 0.00 H new ATOM 0 HA TYR A 14 5.108 9.751 8.189 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.989 7.598 9.102 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.036 9.321 9.415 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.590 6.110 10.480 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.716 10.300 11.248 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.548 5.738 12.672 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.679 9.930 13.441 1.00 0.00 H new ATOM 0 HH TYR A 14 3.859 8.464 14.875 1.00 0.00 H new ATOM 198 N THR A 15 6.866 9.139 6.378 1.00 0.00 N ATOM 199 CA THR A 15 7.525 8.877 5.105 1.00 0.00 C ATOM 200 C THR A 15 8.410 7.638 5.188 1.00 0.00 C ATOM 201 O THR A 15 9.342 7.581 5.990 1.00 0.00 O ATOM 202 CB THR A 15 8.383 10.077 4.659 1.00 0.00 C ATOM 203 OG1 THR A 15 7.550 11.223 4.450 1.00 0.00 O ATOM 204 CG2 THR A 15 9.141 9.755 3.381 1.00 0.00 C ATOM 0 H THR A 15 7.147 10.010 6.827 1.00 0.00 H new ATOM 0 HA THR A 15 6.737 8.709 4.371 1.00 0.00 H new ATOM 0 HB THR A 15 9.106 10.292 5.446 1.00 0.00 H new ATOM 0 HG1 THR A 15 8.102 11.982 4.168 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.739 10.617 3.086 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.795 8.900 3.552 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.432 9.517 2.588 1.00 0.00 H new ATOM 212 N PHE A 16 8.112 6.648 4.354 1.00 0.00 N ATOM 213 CA PHE A 16 8.881 5.408 4.334 1.00 0.00 C ATOM 214 C PHE A 16 9.800 5.359 3.117 1.00 0.00 C ATOM 215 O PHE A 16 9.470 5.885 2.055 1.00 0.00 O ATOM 216 CB PHE A 16 7.941 4.201 4.327 1.00 0.00 C ATOM 217 CG PHE A 16 8.641 2.899 4.061 1.00 0.00 C ATOM 218 CD1 PHE A 16 9.652 2.456 4.898 1.00 0.00 C ATOM 219 CD2 PHE A 16 8.287 2.117 2.973 1.00 0.00 C ATOM 220 CE1 PHE A 16 10.298 1.258 4.657 1.00 0.00 C ATOM 221 CE2 PHE A 16 8.929 0.918 2.726 1.00 0.00 C ATOM 222 CZ PHE A 16 9.936 0.489 3.568 1.00 0.00 C ATOM 0 H PHE A 16 7.344 6.679 3.683 1.00 0.00 H new ATOM 0 HA PHE A 16 9.496 5.375 5.233 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.432 4.141 5.289 1.00 0.00 H new ATOM 0 HB3 PHE A 16 7.173 4.353 3.569 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.939 3.054 5.750 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.501 2.448 2.311 1.00 0.00 H new ATOM 0 HE1 PHE A 16 11.084 0.924 5.318 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.643 0.317 1.875 1.00 0.00 H new ATOM 0 HZ PHE A 16 10.440 -0.447 3.375 1.00 0.00 H new ATOM 232 N GLU A 17 10.955 4.722 3.281 1.00 0.00 N ATOM 233 CA GLU A 17 11.923 4.604 2.197 1.00 0.00 C ATOM 234 C GLU A 17 12.131 3.143 1.809 1.00 0.00 C ATOM 235 O GLU A 17 12.720 2.355 2.550 1.00 0.00 O ATOM 236 CB GLU A 17 13.259 5.230 2.606 1.00 0.00 C ATOM 237 CG GLU A 17 13.369 6.706 2.266 1.00 0.00 C ATOM 238 CD GLU A 17 14.720 7.290 2.631 1.00 0.00 C ATOM 239 OE1 GLU A 17 14.868 7.776 3.771 1.00 0.00 O ATOM 240 OE2 GLU A 17 15.629 7.260 1.775 1.00 0.00 O ATOM 0 H GLU A 17 11.243 4.280 4.154 1.00 0.00 H new ATOM 0 HA GLU A 17 11.529 5.138 1.333 1.00 0.00 H new ATOM 0 HB2 GLU A 17 13.397 5.102 3.680 1.00 0.00 H new ATOM 0 HB3 GLU A 17 14.069 4.691 2.114 1.00 0.00 H new ATOM 0 HG2 GLU A 17 13.195 6.843 1.199 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.587 7.255 2.790 1.00 0.00 H new ATOM 247 N PRO A 18 11.635 2.771 0.619 1.00 0.00 N ATOM 248 CA PRO A 18 11.754 1.404 0.105 1.00 0.00 C ATOM 249 C PRO A 18 13.188 1.048 -0.271 1.00 0.00 C ATOM 250 O PRO A 18 13.756 1.621 -1.201 1.00 0.00 O ATOM 251 CB PRO A 18 10.862 1.414 -1.139 1.00 0.00 C ATOM 252 CG PRO A 18 10.835 2.839 -1.574 1.00 0.00 C ATOM 253 CD PRO A 18 10.922 3.657 -0.316 1.00 0.00 C ATOM 0 HA PRO A 18 11.463 0.662 0.849 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.265 0.769 -1.920 1.00 0.00 H new ATOM 0 HB3 PRO A 18 9.860 1.051 -0.911 1.00 0.00 H new ATOM 0 HG2 PRO A 18 11.668 3.059 -2.241 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.920 3.062 -2.122 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.464 4.589 -0.479 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.934 3.925 0.058 1.00 0.00 H new ATOM 261 N ARG A 19 13.768 0.099 0.457 1.00 0.00 N ATOM 262 CA ARG A 19 15.137 -0.332 0.200 1.00 0.00 C ATOM 263 C ARG A 19 15.212 -1.169 -1.074 1.00 0.00 C ATOM 264 O ARG A 19 16.249 -1.218 -1.738 1.00 0.00 O ATOM 265 CB ARG A 19 15.672 -1.137 1.385 1.00 0.00 C ATOM 266 CG ARG A 19 16.074 -0.279 2.573 1.00 0.00 C ATOM 267 CD ARG A 19 14.898 -0.032 3.505 1.00 0.00 C ATOM 268 NE ARG A 19 14.700 -1.136 4.440 1.00 0.00 N ATOM 269 CZ ARG A 19 15.550 -1.435 5.416 1.00 0.00 C ATOM 270 NH1 ARG A 19 16.651 -0.715 5.583 1.00 0.00 N ATOM 271 NH2 ARG A 19 15.300 -2.455 6.227 1.00 0.00 N ATOM 0 H ARG A 19 13.311 -0.386 1.229 1.00 0.00 H new ATOM 0 HA ARG A 19 15.753 0.557 0.067 1.00 0.00 H new ATOM 0 HB2 ARG A 19 14.910 -1.849 1.703 1.00 0.00 H new ATOM 0 HB3 ARG A 19 16.535 -1.718 1.059 1.00 0.00 H new ATOM 0 HG2 ARG A 19 16.878 -0.769 3.122 1.00 0.00 H new ATOM 0 HG3 ARG A 19 16.465 0.675 2.219 1.00 0.00 H new ATOM 0 HD2 ARG A 19 15.065 0.890 4.062 1.00 0.00 H new ATOM 0 HD3 ARG A 19 13.992 0.111 2.916 1.00 0.00 H new ATOM 0 HE ARG A 19 13.863 -1.709 4.338 1.00 0.00 H new ATOM 0 HH11 ARG A 19 16.846 0.070 4.961 1.00 0.00 H new ATOM 0 HH12 ARG A 19 17.303 -0.946 6.333 1.00 0.00 H new ATOM 0 HH21 ARG A 19 14.454 -3.011 6.101 1.00 0.00 H new ATOM 0 HH22 ARG A 19 15.954 -2.683 6.976 1.00 0.00 H new ATOM 285 N THR A 20 14.108 -1.828 -1.409 1.00 0.00 N ATOM 286 CA THR A 20 14.049 -2.665 -2.601 1.00 0.00 C ATOM 287 C THR A 20 13.216 -2.006 -3.695 1.00 0.00 C ATOM 288 O THR A 20 12.260 -1.278 -3.427 1.00 0.00 O ATOM 289 CB THR A 20 13.457 -4.051 -2.286 1.00 0.00 C ATOM 290 OG1 THR A 20 12.028 -3.974 -2.234 1.00 0.00 O ATOM 291 CG2 THR A 20 13.989 -4.579 -0.962 1.00 0.00 C ATOM 0 H THR A 20 13.242 -1.798 -0.871 1.00 0.00 H new ATOM 0 HA THR A 20 15.074 -2.787 -2.952 1.00 0.00 H new ATOM 0 HB THR A 20 13.755 -4.737 -3.079 1.00 0.00 H new ATOM 0 HG1 THR A 20 11.660 -4.860 -2.035 1.00 0.00 H new ATOM 0 HG21 THR A 20 13.557 -5.559 -0.761 1.00 0.00 H new ATOM 0 HG22 THR A 20 15.074 -4.665 -1.014 1.00 0.00 H new ATOM 0 HG23 THR A 20 13.718 -3.892 -0.161 1.00 0.00 H new ATOM 299 N PRO A 21 13.585 -2.266 -4.958 1.00 0.00 N ATOM 300 CA PRO A 21 12.883 -1.708 -6.118 1.00 0.00 C ATOM 301 C PRO A 21 11.492 -2.307 -6.297 1.00 0.00 C ATOM 302 O PRO A 21 10.770 -1.955 -7.230 1.00 0.00 O ATOM 303 CB PRO A 21 13.785 -2.088 -7.295 1.00 0.00 C ATOM 304 CG PRO A 21 14.521 -3.298 -6.832 1.00 0.00 C ATOM 305 CD PRO A 21 14.715 -3.124 -5.351 1.00 0.00 C ATOM 0 HA PRO A 21 12.719 -0.635 -6.018 1.00 0.00 H new ATOM 0 HB2 PRO A 21 13.200 -2.299 -8.190 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.471 -1.279 -7.546 1.00 0.00 H new ATOM 0 HG2 PRO A 21 13.956 -4.205 -7.048 1.00 0.00 H new ATOM 0 HG3 PRO A 21 15.479 -3.391 -7.343 1.00 0.00 H new ATOM 0 HD2 PRO A 21 14.695 -4.080 -4.828 1.00 0.00 H new ATOM 0 HD3 PRO A 21 15.673 -2.656 -5.123 1.00 0.00 H new ATOM 313 N ASP A 22 11.123 -3.212 -5.398 1.00 0.00 N ATOM 314 CA ASP A 22 9.817 -3.859 -5.457 1.00 0.00 C ATOM 315 C ASP A 22 8.850 -3.222 -4.464 1.00 0.00 C ATOM 316 O ASP A 22 7.636 -3.390 -4.571 1.00 0.00 O ATOM 317 CB ASP A 22 9.952 -5.355 -5.167 1.00 0.00 C ATOM 318 CG ASP A 22 10.460 -6.133 -6.366 1.00 0.00 C ATOM 319 OD1 ASP A 22 11.568 -5.820 -6.850 1.00 0.00 O ATOM 320 OD2 ASP A 22 9.750 -7.055 -6.818 1.00 0.00 O ATOM 0 H ASP A 22 11.709 -3.514 -4.620 1.00 0.00 H new ATOM 0 HA ASP A 22 9.418 -3.726 -6.463 1.00 0.00 H new ATOM 0 HB2 ASP A 22 10.633 -5.500 -4.328 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.983 -5.752 -4.863 1.00 0.00 H new ATOM 325 N GLU A 23 9.398 -2.491 -3.498 1.00 0.00 N ATOM 326 CA GLU A 23 8.583 -1.830 -2.485 1.00 0.00 C ATOM 327 C GLU A 23 7.993 -0.530 -3.025 1.00 0.00 C ATOM 328 O GLU A 23 8.394 -0.045 -4.083 1.00 0.00 O ATOM 329 CB GLU A 23 9.417 -1.544 -1.235 1.00 0.00 C ATOM 330 CG GLU A 23 9.555 -2.740 -0.308 1.00 0.00 C ATOM 331 CD GLU A 23 10.683 -2.577 0.692 1.00 0.00 C ATOM 332 OE1 GLU A 23 10.880 -1.446 1.185 1.00 0.00 O ATOM 333 OE2 GLU A 23 11.369 -3.579 0.981 1.00 0.00 O ATOM 0 H GLU A 23 10.402 -2.342 -3.396 1.00 0.00 H new ATOM 0 HA GLU A 23 7.764 -2.499 -2.221 1.00 0.00 H new ATOM 0 HB2 GLU A 23 10.410 -1.214 -1.539 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.962 -0.720 -0.686 1.00 0.00 H new ATOM 0 HG2 GLU A 23 8.618 -2.889 0.228 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.728 -3.637 -0.902 1.00 0.00 H new ATOM 340 N LEU A 24 7.037 0.028 -2.290 1.00 0.00 N ATOM 341 CA LEU A 24 6.389 1.271 -2.694 1.00 0.00 C ATOM 342 C LEU A 24 6.762 2.410 -1.750 1.00 0.00 C ATOM 343 O LEU A 24 6.696 2.265 -0.529 1.00 0.00 O ATOM 344 CB LEU A 24 4.870 1.093 -2.722 1.00 0.00 C ATOM 345 CG LEU A 24 4.055 2.333 -3.090 1.00 0.00 C ATOM 346 CD1 LEU A 24 3.984 2.497 -4.600 1.00 0.00 C ATOM 347 CD2 LEU A 24 2.658 2.249 -2.494 1.00 0.00 C ATOM 0 H LEU A 24 6.694 -0.360 -1.412 1.00 0.00 H new ATOM 0 HA LEU A 24 6.736 1.524 -3.696 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.630 0.302 -3.432 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.547 0.749 -1.740 1.00 0.00 H new ATOM 0 HG LEU A 24 4.554 3.208 -2.674 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.400 3.385 -4.842 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.991 2.604 -5.002 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.510 1.619 -5.039 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.092 3.140 -2.766 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.150 1.365 -2.880 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.729 2.182 -1.408 1.00 0.00 H new ATOM 359 N TYR A 25 7.150 3.543 -2.324 1.00 0.00 N ATOM 360 CA TYR A 25 7.533 4.708 -1.534 1.00 0.00 C ATOM 361 C TYR A 25 6.346 5.645 -1.334 1.00 0.00 C ATOM 362 O TYR A 25 5.633 5.974 -2.282 1.00 0.00 O ATOM 363 CB TYR A 25 8.679 5.458 -2.215 1.00 0.00 C ATOM 364 CG TYR A 25 8.729 6.929 -1.872 1.00 0.00 C ATOM 365 CD1 TYR A 25 7.880 7.837 -2.494 1.00 0.00 C ATOM 366 CD2 TYR A 25 9.623 7.412 -0.925 1.00 0.00 C ATOM 367 CE1 TYR A 25 7.922 9.182 -2.184 1.00 0.00 C ATOM 368 CE2 TYR A 25 9.671 8.756 -0.607 1.00 0.00 C ATOM 369 CZ TYR A 25 8.819 9.637 -1.240 1.00 0.00 C ATOM 370 OH TYR A 25 8.863 10.976 -0.927 1.00 0.00 O ATOM 0 H TYR A 25 7.208 3.680 -3.333 1.00 0.00 H new ATOM 0 HA TYR A 25 7.866 4.359 -0.557 1.00 0.00 H new ATOM 0 HB2 TYR A 25 9.624 4.995 -1.931 1.00 0.00 H new ATOM 0 HB3 TYR A 25 8.582 5.349 -3.295 1.00 0.00 H new ATOM 0 HD1 TYR A 25 7.175 7.484 -3.233 1.00 0.00 H new ATOM 0 HD2 TYR A 25 10.292 6.725 -0.428 1.00 0.00 H new ATOM 0 HE1 TYR A 25 7.256 9.874 -2.678 1.00 0.00 H new ATOM 0 HE2 TYR A 25 10.371 9.114 0.133 1.00 0.00 H new ATOM 0 HH TYR A 25 9.548 11.130 -0.243 1.00 0.00 H new ATOM 380 N PHE A 26 6.140 6.071 -0.092 1.00 0.00 N ATOM 381 CA PHE A 26 5.039 6.969 0.235 1.00 0.00 C ATOM 382 C PHE A 26 5.508 8.088 1.161 1.00 0.00 C ATOM 383 O PHE A 26 6.600 8.025 1.724 1.00 0.00 O ATOM 384 CB PHE A 26 3.897 6.193 0.893 1.00 0.00 C ATOM 385 CG PHE A 26 4.365 5.090 1.799 1.00 0.00 C ATOM 386 CD1 PHE A 26 4.750 3.865 1.279 1.00 0.00 C ATOM 387 CD2 PHE A 26 4.419 5.279 3.171 1.00 0.00 C ATOM 388 CE1 PHE A 26 5.182 2.848 2.110 1.00 0.00 C ATOM 389 CE2 PHE A 26 4.851 4.266 4.006 1.00 0.00 C ATOM 390 CZ PHE A 26 5.231 3.049 3.476 1.00 0.00 C ATOM 0 H PHE A 26 6.721 5.809 0.704 1.00 0.00 H new ATOM 0 HA PHE A 26 4.679 7.414 -0.692 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.280 6.886 1.466 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.262 5.769 0.116 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.712 3.703 0.212 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.120 6.228 3.592 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.481 1.898 1.692 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.891 4.426 5.073 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.566 2.256 4.128 1.00 0.00 H new ATOM 400 N GLU A 27 4.673 9.112 1.312 1.00 0.00 N ATOM 401 CA GLU A 27 5.002 10.245 2.169 1.00 0.00 C ATOM 402 C GLU A 27 4.028 10.344 3.339 1.00 0.00 C ATOM 403 O GLU A 27 2.900 9.859 3.263 1.00 0.00 O ATOM 404 CB GLU A 27 4.980 11.545 1.362 1.00 0.00 C ATOM 405 CG GLU A 27 6.293 11.847 0.659 1.00 0.00 C ATOM 406 CD GLU A 27 6.325 13.238 0.054 1.00 0.00 C ATOM 407 OE1 GLU A 27 5.348 13.608 -0.630 1.00 0.00 O ATOM 408 OE2 GLU A 27 7.325 13.954 0.265 1.00 0.00 O ATOM 0 H GLU A 27 3.765 9.180 0.852 1.00 0.00 H new ATOM 0 HA GLU A 27 6.005 10.088 2.566 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.184 11.488 0.619 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.736 12.372 2.028 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.113 11.745 1.370 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.458 11.109 -0.126 1.00 0.00 H new ATOM 415 N GLU A 28 4.474 10.975 4.421 1.00 0.00 N ATOM 416 CA GLU A 28 3.643 11.136 5.608 1.00 0.00 C ATOM 417 C GLU A 28 2.280 11.717 5.243 1.00 0.00 C ATOM 418 O GLU A 28 2.175 12.873 4.836 1.00 0.00 O ATOM 419 CB GLU A 28 4.339 12.040 6.627 1.00 0.00 C ATOM 420 CG GLU A 28 3.527 12.271 7.891 1.00 0.00 C ATOM 421 CD GLU A 28 4.288 13.064 8.936 1.00 0.00 C ATOM 422 OE1 GLU A 28 5.225 12.501 9.540 1.00 0.00 O ATOM 423 OE2 GLU A 28 3.946 14.245 9.150 1.00 0.00 O ATOM 0 H GLU A 28 5.406 11.383 4.500 1.00 0.00 H new ATOM 0 HA GLU A 28 3.492 10.151 6.051 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.298 11.598 6.897 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.552 13.002 6.161 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.608 12.800 7.637 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.235 11.309 8.312 1.00 0.00 H new ATOM 430 N GLY A 29 1.237 10.905 5.391 1.00 0.00 N ATOM 431 CA GLY A 29 -0.105 11.355 5.073 1.00 0.00 C ATOM 432 C GLY A 29 -0.485 11.070 3.633 1.00 0.00 C ATOM 433 O GLY A 29 -0.910 11.969 2.907 1.00 0.00 O ATOM 0 H GLY A 29 1.298 9.943 5.726 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.817 10.865 5.737 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.180 12.426 5.260 1.00 0.00 H new ATOM 437 N ASP A 30 -0.332 9.818 3.219 1.00 0.00 N ATOM 438 CA ASP A 30 -0.662 9.417 1.857 1.00 0.00 C ATOM 439 C ASP A 30 -1.570 8.191 1.856 1.00 0.00 C ATOM 440 O ASP A 30 -1.238 7.160 2.443 1.00 0.00 O ATOM 441 CB ASP A 30 0.614 9.122 1.066 1.00 0.00 C ATOM 442 CG ASP A 30 1.350 10.385 0.665 1.00 0.00 C ATOM 443 OD1 ASP A 30 1.230 11.398 1.387 1.00 0.00 O ATOM 444 OD2 ASP A 30 2.049 10.361 -0.370 1.00 0.00 O ATOM 0 H ASP A 30 0.019 9.062 3.808 1.00 0.00 H new ATOM 0 HA ASP A 30 -1.193 10.241 1.381 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.274 8.495 1.666 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.360 8.553 0.172 1.00 0.00 H new ATOM 449 N ILE A 31 -2.716 8.310 1.195 1.00 0.00 N ATOM 450 CA ILE A 31 -3.671 7.212 1.118 1.00 0.00 C ATOM 451 C ILE A 31 -3.063 6.002 0.418 1.00 0.00 C ATOM 452 O ILE A 31 -2.256 6.145 -0.502 1.00 0.00 O ATOM 453 CB ILE A 31 -4.953 7.631 0.373 1.00 0.00 C ATOM 454 CG1 ILE A 31 -5.624 8.804 1.090 1.00 0.00 C ATOM 455 CG2 ILE A 31 -5.910 6.454 0.262 1.00 0.00 C ATOM 456 CD1 ILE A 31 -5.952 8.520 2.539 1.00 0.00 C ATOM 0 H ILE A 31 -3.006 9.156 0.705 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.927 6.945 2.143 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.683 7.950 -0.634 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -4.969 9.674 1.038 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -6.542 9.064 0.563 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -6.811 6.766 -0.267 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -5.429 5.645 -0.287 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -6.177 6.107 1.260 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -6.425 9.396 2.983 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -6.632 7.670 2.598 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -5.035 8.289 3.081 1.00 0.00 H new ATOM 468 N ILE A 32 -3.455 4.811 0.857 1.00 0.00 N ATOM 469 CA ILE A 32 -2.950 3.576 0.271 1.00 0.00 C ATOM 470 C ILE A 32 -4.040 2.510 0.211 1.00 0.00 C ATOM 471 O ILE A 32 -4.864 2.398 1.119 1.00 0.00 O ATOM 472 CB ILE A 32 -1.751 3.025 1.064 1.00 0.00 C ATOM 473 CG1 ILE A 32 -0.721 4.129 1.307 1.00 0.00 C ATOM 474 CG2 ILE A 32 -1.118 1.856 0.324 1.00 0.00 C ATOM 475 CD1 ILE A 32 0.454 3.686 2.150 1.00 0.00 C ATOM 0 H ILE A 32 -4.121 4.675 1.617 1.00 0.00 H new ATOM 0 HA ILE A 32 -2.625 3.817 -0.741 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.107 2.668 2.030 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.353 4.489 0.346 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -1.211 4.971 1.796 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.272 1.478 0.897 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.855 1.063 0.198 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.773 2.189 -0.655 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.143 4.520 2.281 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.098 3.354 3.125 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.969 2.864 1.653 1.00 0.00 H new ATOM 487 N TYR A 33 -4.037 1.729 -0.863 1.00 0.00 N ATOM 488 CA TYR A 33 -5.025 0.671 -1.042 1.00 0.00 C ATOM 489 C TYR A 33 -4.402 -0.701 -0.807 1.00 0.00 C ATOM 490 O TYR A 33 -3.609 -1.182 -1.617 1.00 0.00 O ATOM 491 CB TYR A 33 -5.626 0.738 -2.447 1.00 0.00 C ATOM 492 CG TYR A 33 -6.861 1.606 -2.536 1.00 0.00 C ATOM 493 CD1 TYR A 33 -6.761 2.965 -2.806 1.00 0.00 C ATOM 494 CD2 TYR A 33 -8.128 1.066 -2.353 1.00 0.00 C ATOM 495 CE1 TYR A 33 -7.887 3.762 -2.888 1.00 0.00 C ATOM 496 CE2 TYR A 33 -9.259 1.854 -2.435 1.00 0.00 C ATOM 497 CZ TYR A 33 -9.133 3.201 -2.702 1.00 0.00 C ATOM 498 OH TYR A 33 -10.257 3.991 -2.784 1.00 0.00 O ATOM 0 H TYR A 33 -3.362 1.808 -1.623 1.00 0.00 H new ATOM 0 HA TYR A 33 -5.817 0.820 -0.308 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -4.874 1.119 -3.137 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.877 -0.271 -2.774 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -5.787 3.406 -2.954 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -8.230 0.012 -2.143 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -7.792 4.817 -3.096 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -10.236 1.418 -2.291 1.00 0.00 H new ATOM 0 HH TYR A 33 -11.054 3.442 -2.630 1.00 0.00 H new ATOM 508 N ILE A 34 -4.769 -1.328 0.306 1.00 0.00 N ATOM 509 CA ILE A 34 -4.249 -2.646 0.646 1.00 0.00 C ATOM 510 C ILE A 34 -5.296 -3.729 0.409 1.00 0.00 C ATOM 511 O ILE A 34 -6.194 -3.930 1.227 1.00 0.00 O ATOM 512 CB ILE A 34 -3.787 -2.707 2.115 1.00 0.00 C ATOM 513 CG1 ILE A 34 -2.717 -1.646 2.380 1.00 0.00 C ATOM 514 CG2 ILE A 34 -3.259 -4.095 2.447 1.00 0.00 C ATOM 515 CD1 ILE A 34 -1.399 -1.932 1.695 1.00 0.00 C ATOM 0 H ILE A 34 -5.424 -0.944 0.987 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.392 -2.824 -0.004 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.642 -2.502 2.759 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.088 -0.677 2.046 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.550 -1.571 3.454 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.937 -4.122 3.488 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.048 -4.831 2.292 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.414 -4.327 1.799 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.689 -1.139 1.927 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.006 -2.886 2.047 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.552 -1.978 0.617 1.00 0.00 H new ATOM 527 N THR A 35 -5.174 -4.426 -0.716 1.00 0.00 N ATOM 528 CA THR A 35 -6.109 -5.489 -1.062 1.00 0.00 C ATOM 529 C THR A 35 -5.543 -6.858 -0.701 1.00 0.00 C ATOM 530 O THR A 35 -6.286 -7.829 -0.558 1.00 0.00 O ATOM 531 CB THR A 35 -6.454 -5.468 -2.563 1.00 0.00 C ATOM 532 OG1 THR A 35 -5.287 -5.768 -3.338 1.00 0.00 O ATOM 533 CG2 THR A 35 -7.005 -4.111 -2.973 1.00 0.00 C ATOM 0 H THR A 35 -4.436 -4.273 -1.404 1.00 0.00 H new ATOM 0 HA THR A 35 -7.017 -5.311 -0.486 1.00 0.00 H new ATOM 0 HB THR A 35 -7.218 -6.224 -2.748 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.515 -5.754 -4.291 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.241 -4.121 -4.037 1.00 0.00 H new ATOM 0 HG22 THR A 35 -7.909 -3.898 -2.402 1.00 0.00 H new ATOM 0 HG23 THR A 35 -6.260 -3.341 -2.774 1.00 0.00 H new ATOM 541 N ASP A 36 -4.225 -6.928 -0.556 1.00 0.00 N ATOM 542 CA ASP A 36 -3.559 -8.178 -0.209 1.00 0.00 C ATOM 543 C ASP A 36 -2.865 -8.068 1.145 1.00 0.00 C ATOM 544 O ASP A 36 -2.140 -7.108 1.405 1.00 0.00 O ATOM 545 CB ASP A 36 -2.543 -8.556 -1.288 1.00 0.00 C ATOM 546 CG ASP A 36 -3.205 -9.000 -2.578 1.00 0.00 C ATOM 547 OD1 ASP A 36 -3.887 -10.046 -2.564 1.00 0.00 O ATOM 548 OD2 ASP A 36 -3.041 -8.302 -3.600 1.00 0.00 O ATOM 0 H ASP A 36 -3.596 -6.134 -0.673 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.317 -8.959 -0.145 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -1.897 -7.701 -1.490 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.904 -9.357 -0.917 1.00 0.00 H new ATOM 553 N MET A 37 -3.093 -9.056 2.003 1.00 0.00 N ATOM 554 CA MET A 37 -2.489 -9.069 3.331 1.00 0.00 C ATOM 555 C MET A 37 -1.910 -10.444 3.651 1.00 0.00 C ATOM 556 O MET A 37 -1.987 -10.911 4.787 1.00 0.00 O ATOM 557 CB MET A 37 -3.523 -8.680 4.389 1.00 0.00 C ATOM 558 CG MET A 37 -3.796 -7.185 4.450 1.00 0.00 C ATOM 559 SD MET A 37 -5.294 -6.790 5.372 1.00 0.00 S ATOM 560 CE MET A 37 -5.291 -5.002 5.273 1.00 0.00 C ATOM 0 H MET A 37 -3.691 -9.858 1.803 1.00 0.00 H new ATOM 0 HA MET A 37 -1.678 -8.341 3.341 1.00 0.00 H new ATOM 0 HB2 MET A 37 -4.457 -9.204 4.183 1.00 0.00 H new ATOM 0 HB3 MET A 37 -3.177 -9.018 5.366 1.00 0.00 H new ATOM 0 HG2 MET A 37 -2.946 -6.683 4.913 1.00 0.00 H new ATOM 0 HG3 MET A 37 -3.884 -6.794 3.436 1.00 0.00 H new ATOM 0 HE1 MET A 37 -5.962 -4.595 6.029 1.00 0.00 H new ATOM 0 HE2 MET A 37 -4.281 -4.630 5.446 1.00 0.00 H new ATOM 0 HE3 MET A 37 -5.628 -4.692 4.284 1.00 0.00 H new ATOM 570 N SER A 38 -1.330 -11.086 2.642 1.00 0.00 N ATOM 571 CA SER A 38 -0.742 -12.409 2.816 1.00 0.00 C ATOM 572 C SER A 38 0.346 -12.384 3.885 1.00 0.00 C ATOM 573 O SER A 38 0.369 -13.226 4.783 1.00 0.00 O ATOM 574 CB SER A 38 -0.160 -12.910 1.492 1.00 0.00 C ATOM 575 OG SER A 38 0.299 -14.245 1.609 1.00 0.00 O ATOM 0 H SER A 38 -1.255 -10.712 1.696 1.00 0.00 H new ATOM 0 HA SER A 38 -1.530 -13.089 3.140 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.919 -12.850 0.712 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.663 -12.265 1.186 1.00 0.00 H new ATOM 0 HG SER A 38 0.665 -14.542 0.750 1.00 0.00 H new ATOM 581 N ASP A 39 1.246 -11.412 3.781 1.00 0.00 N ATOM 582 CA ASP A 39 2.337 -11.275 4.739 1.00 0.00 C ATOM 583 C ASP A 39 2.155 -10.025 5.594 1.00 0.00 C ATOM 584 O ASP A 39 2.262 -8.901 5.101 1.00 0.00 O ATOM 585 CB ASP A 39 3.680 -11.219 4.010 1.00 0.00 C ATOM 586 CG ASP A 39 3.676 -12.023 2.725 1.00 0.00 C ATOM 587 OD1 ASP A 39 2.958 -11.629 1.782 1.00 0.00 O ATOM 588 OD2 ASP A 39 4.389 -13.046 2.662 1.00 0.00 O ATOM 0 H ASP A 39 1.242 -10.708 3.043 1.00 0.00 H new ATOM 0 HA ASP A 39 2.325 -12.146 5.394 1.00 0.00 H new ATOM 0 HB2 ASP A 39 3.925 -10.181 3.785 1.00 0.00 H new ATOM 0 HB3 ASP A 39 4.463 -11.595 4.668 1.00 0.00 H new ATOM 593 N THR A 40 1.879 -10.227 6.879 1.00 0.00 N ATOM 594 CA THR A 40 1.680 -9.117 7.802 1.00 0.00 C ATOM 595 C THR A 40 2.881 -8.178 7.799 1.00 0.00 C ATOM 596 O THR A 40 2.752 -6.989 8.090 1.00 0.00 O ATOM 597 CB THR A 40 1.437 -9.617 9.238 1.00 0.00 C ATOM 598 OG1 THR A 40 0.335 -10.532 9.258 1.00 0.00 O ATOM 599 CG2 THR A 40 1.152 -8.453 10.175 1.00 0.00 C ATOM 0 H THR A 40 1.788 -11.150 7.304 1.00 0.00 H new ATOM 0 HA THR A 40 0.798 -8.576 7.460 1.00 0.00 H new ATOM 0 HB THR A 40 2.338 -10.126 9.579 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.188 -10.847 10.174 1.00 0.00 H new ATOM 0 HG21 THR A 40 0.984 -8.831 11.184 1.00 0.00 H new ATOM 0 HG22 THR A 40 2.004 -7.773 10.180 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.264 -7.920 9.834 1.00 0.00 H new ATOM 607 N ASN A 41 4.049 -8.719 7.469 1.00 0.00 N ATOM 608 CA ASN A 41 5.274 -7.929 7.429 1.00 0.00 C ATOM 609 C ASN A 41 5.341 -7.094 6.154 1.00 0.00 C ATOM 610 O ASN A 41 5.748 -5.933 6.181 1.00 0.00 O ATOM 611 CB ASN A 41 6.498 -8.842 7.519 1.00 0.00 C ATOM 612 CG ASN A 41 6.429 -9.787 8.704 1.00 0.00 C ATOM 613 OD1 ASN A 41 6.734 -9.405 9.834 1.00 0.00 O ATOM 614 ND2 ASN A 41 6.028 -11.026 8.449 1.00 0.00 N ATOM 0 H ASN A 41 4.173 -9.702 7.225 1.00 0.00 H new ATOM 0 HA ASN A 41 5.269 -7.254 8.285 1.00 0.00 H new ATOM 0 HB2 ASN A 41 6.584 -9.422 6.600 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.398 -8.232 7.596 1.00 0.00 H new ATOM 0 HD21 ASN A 41 5.962 -11.707 9.206 1.00 0.00 H new ATOM 0 HD22 ASN A 41 5.785 -11.298 7.496 1.00 0.00 H new ATOM 621 N TRP A 42 4.938 -7.693 5.039 1.00 0.00 N ATOM 622 CA TRP A 42 4.952 -7.005 3.754 1.00 0.00 C ATOM 623 C TRP A 42 3.587 -7.085 3.079 1.00 0.00 C ATOM 624 O TRP A 42 3.124 -8.168 2.721 1.00 0.00 O ATOM 625 CB TRP A 42 6.022 -7.607 2.841 1.00 0.00 C ATOM 626 CG TRP A 42 7.413 -7.169 3.188 1.00 0.00 C ATOM 627 CD1 TRP A 42 8.449 -7.967 3.581 1.00 0.00 C ATOM 628 CD2 TRP A 42 7.918 -5.829 3.174 1.00 0.00 C ATOM 629 NE1 TRP A 42 9.569 -7.204 3.813 1.00 0.00 N ATOM 630 CE2 TRP A 42 9.269 -5.890 3.569 1.00 0.00 C ATOM 631 CE3 TRP A 42 7.362 -4.585 2.865 1.00 0.00 C ATOM 632 CZ2 TRP A 42 10.068 -4.753 3.664 1.00 0.00 C ATOM 633 CZ3 TRP A 42 8.156 -3.459 2.959 1.00 0.00 C ATOM 634 CH2 TRP A 42 9.497 -3.548 3.355 1.00 0.00 C ATOM 0 H TRP A 42 4.598 -8.654 4.999 1.00 0.00 H new ATOM 0 HA TRP A 42 5.187 -5.956 3.934 1.00 0.00 H new ATOM 0 HB2 TRP A 42 5.967 -8.694 2.896 1.00 0.00 H new ATOM 0 HB3 TRP A 42 5.808 -7.329 1.809 1.00 0.00 H new ATOM 0 HD1 TRP A 42 8.396 -9.040 3.693 1.00 0.00 H new ATOM 0 HE1 TRP A 42 10.476 -7.559 4.117 1.00 0.00 H new ATOM 0 HE3 TRP A 42 6.330 -4.505 2.558 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 11.101 -4.820 3.971 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 7.736 -2.493 2.723 1.00 0.00 H new ATOM 0 HH2 TRP A 42 10.092 -2.649 3.418 1.00 0.00 H new ATOM 645 N TRP A 43 2.949 -5.933 2.907 1.00 0.00 N ATOM 646 CA TRP A 43 1.636 -5.874 2.274 1.00 0.00 C ATOM 647 C TRP A 43 1.748 -5.388 0.834 1.00 0.00 C ATOM 648 O TRP A 43 2.762 -4.812 0.439 1.00 0.00 O ATOM 649 CB TRP A 43 0.707 -4.953 3.066 1.00 0.00 C ATOM 650 CG TRP A 43 0.158 -5.587 4.308 1.00 0.00 C ATOM 651 CD1 TRP A 43 0.152 -6.918 4.614 1.00 0.00 C ATOM 652 CD2 TRP A 43 -0.467 -4.917 5.408 1.00 0.00 C ATOM 653 NE1 TRP A 43 -0.438 -7.116 5.839 1.00 0.00 N ATOM 654 CE2 TRP A 43 -0.826 -5.904 6.347 1.00 0.00 C ATOM 655 CE3 TRP A 43 -0.756 -3.580 5.693 1.00 0.00 C ATOM 656 CZ2 TRP A 43 -1.459 -5.593 7.547 1.00 0.00 C ATOM 657 CZ3 TRP A 43 -1.385 -3.273 6.884 1.00 0.00 C ATOM 658 CH2 TRP A 43 -1.731 -4.276 7.800 1.00 0.00 C ATOM 0 H TRP A 43 3.319 -5.028 3.197 1.00 0.00 H new ATOM 0 HA TRP A 43 1.218 -6.881 2.266 1.00 0.00 H new ATOM 0 HB2 TRP A 43 1.250 -4.048 3.338 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.121 -4.647 2.427 1.00 0.00 H new ATOM 0 HD1 TRP A 43 0.552 -7.700 3.986 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -0.566 -8.019 6.296 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.492 -2.800 4.994 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -1.726 -6.364 8.254 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.614 -2.243 7.113 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -2.222 -4.004 8.723 1.00 0.00 H new ATOM 669 N LYS A 44 0.700 -5.623 0.051 1.00 0.00 N ATOM 670 CA LYS A 44 0.679 -5.207 -1.346 1.00 0.00 C ATOM 671 C LYS A 44 -0.485 -4.260 -1.615 1.00 0.00 C ATOM 672 O LYS A 44 -1.649 -4.649 -1.527 1.00 0.00 O ATOM 673 CB LYS A 44 0.577 -6.430 -2.261 1.00 0.00 C ATOM 674 CG LYS A 44 1.242 -6.235 -3.613 1.00 0.00 C ATOM 675 CD LYS A 44 1.187 -7.502 -4.449 1.00 0.00 C ATOM 676 CE LYS A 44 2.175 -7.450 -5.605 1.00 0.00 C ATOM 677 NZ LYS A 44 1.748 -8.318 -6.738 1.00 0.00 N ATOM 0 H LYS A 44 -0.147 -6.100 0.361 1.00 0.00 H new ATOM 0 HA LYS A 44 1.609 -4.679 -1.556 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.032 -7.286 -1.762 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.475 -6.672 -2.414 1.00 0.00 H new ATOM 0 HG2 LYS A 44 0.749 -5.423 -4.148 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.281 -5.938 -3.469 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.407 -8.364 -3.820 1.00 0.00 H new ATOM 0 HD3 LYS A 44 0.178 -7.640 -4.837 1.00 0.00 H new ATOM 0 HE2 LYS A 44 2.274 -6.422 -5.952 1.00 0.00 H new ATOM 0 HE3 LYS A 44 3.159 -7.765 -5.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 2.447 -8.255 -7.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 1.678 -9.303 -6.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.821 -8.002 -7.087 1.00 0.00 H new ATOM 691 N GLY A 45 -0.163 -3.012 -1.945 1.00 0.00 N ATOM 692 CA GLY A 45 -1.194 -2.029 -2.223 1.00 0.00 C ATOM 693 C GLY A 45 -0.744 -0.985 -3.225 1.00 0.00 C ATOM 694 O GLY A 45 0.414 -0.975 -3.646 1.00 0.00 O ATOM 0 H GLY A 45 0.793 -2.665 -2.025 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.081 -2.535 -2.604 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.482 -1.536 -1.294 1.00 0.00 H new ATOM 698 N THR A 46 -1.661 -0.104 -3.612 1.00 0.00 N ATOM 699 CA THR A 46 -1.354 0.947 -4.574 1.00 0.00 C ATOM 700 C THR A 46 -1.771 2.315 -4.045 1.00 0.00 C ATOM 701 O THR A 46 -2.917 2.512 -3.642 1.00 0.00 O ATOM 702 CB THR A 46 -2.053 0.696 -5.923 1.00 0.00 C ATOM 703 OG1 THR A 46 -1.300 -0.245 -6.697 1.00 0.00 O ATOM 704 CG2 THR A 46 -2.206 1.993 -6.703 1.00 0.00 C ATOM 0 H THR A 46 -2.623 -0.098 -3.274 1.00 0.00 H new ATOM 0 HA THR A 46 -0.275 0.932 -4.725 1.00 0.00 H new ATOM 0 HB THR A 46 -3.045 0.291 -5.723 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.500 0.193 -7.056 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.702 1.790 -7.652 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.803 2.697 -6.124 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.222 2.422 -6.892 1.00 0.00 H new ATOM 712 N SER A 47 -0.833 3.257 -4.051 1.00 0.00 N ATOM 713 CA SER A 47 -1.103 4.607 -3.569 1.00 0.00 C ATOM 714 C SER A 47 -1.051 5.613 -4.715 1.00 0.00 C ATOM 715 O SER A 47 -2.084 6.072 -5.202 1.00 0.00 O ATOM 716 CB SER A 47 -0.094 4.996 -2.487 1.00 0.00 C ATOM 717 OG SER A 47 -0.335 6.310 -2.014 1.00 0.00 O ATOM 0 H SER A 47 0.120 3.111 -4.384 1.00 0.00 H new ATOM 0 HA SER A 47 -2.106 4.621 -3.142 1.00 0.00 H new ATOM 0 HB2 SER A 47 -0.155 4.291 -1.658 1.00 0.00 H new ATOM 0 HB3 SER A 47 0.917 4.930 -2.888 1.00 0.00 H new ATOM 0 HG SER A 47 -0.835 6.268 -1.172 1.00 0.00 H new ATOM 723 N LYS A 48 0.161 5.953 -5.140 1.00 0.00 N ATOM 724 CA LYS A 48 0.352 6.904 -6.229 1.00 0.00 C ATOM 725 C LYS A 48 0.620 6.179 -7.544 1.00 0.00 C ATOM 726 O LYS A 48 1.744 5.760 -7.815 1.00 0.00 O ATOM 727 CB LYS A 48 1.512 7.850 -5.910 1.00 0.00 C ATOM 728 CG LYS A 48 1.119 9.017 -5.020 1.00 0.00 C ATOM 729 CD LYS A 48 2.241 10.034 -4.906 1.00 0.00 C ATOM 730 CE LYS A 48 2.328 10.909 -6.147 1.00 0.00 C ATOM 731 NZ LYS A 48 1.265 11.951 -6.167 1.00 0.00 N ATOM 0 H LYS A 48 1.027 5.584 -4.747 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.564 7.485 -6.335 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.307 7.285 -5.424 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.921 8.237 -6.843 1.00 0.00 H new ATOM 0 HG2 LYS A 48 0.229 9.500 -5.423 1.00 0.00 H new ATOM 0 HG3 LYS A 48 0.859 8.648 -4.028 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.078 10.660 -4.029 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.189 9.517 -4.757 1.00 0.00 H new ATOM 0 HE2 LYS A 48 3.306 11.388 -6.186 1.00 0.00 H new ATOM 0 HE3 LYS A 48 2.242 10.286 -7.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 1.399 12.568 -6.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.332 11.494 -6.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.320 12.519 -5.298 1.00 0.00 H new ATOM 745 N GLY A 49 -0.421 6.037 -8.359 1.00 0.00 N ATOM 746 CA GLY A 49 -0.277 5.364 -9.636 1.00 0.00 C ATOM 747 C GLY A 49 0.831 4.329 -9.624 1.00 0.00 C ATOM 748 O GLY A 49 1.594 4.216 -10.583 1.00 0.00 O ATOM 0 H GLY A 49 -1.362 6.376 -8.157 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.219 4.881 -9.897 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -0.072 6.102 -10.411 1.00 0.00 H new ATOM 752 N ARG A 50 0.920 3.573 -8.535 1.00 0.00 N ATOM 753 CA ARG A 50 1.945 2.544 -8.401 1.00 0.00 C ATOM 754 C ARG A 50 1.436 1.377 -7.559 1.00 0.00 C ATOM 755 O ARG A 50 0.468 1.512 -6.810 1.00 0.00 O ATOM 756 CB ARG A 50 3.207 3.132 -7.768 1.00 0.00 C ATOM 757 CG ARG A 50 4.010 4.011 -8.713 1.00 0.00 C ATOM 758 CD ARG A 50 5.046 4.834 -7.963 1.00 0.00 C ATOM 759 NE ARG A 50 6.264 4.071 -7.699 1.00 0.00 N ATOM 760 CZ ARG A 50 7.111 3.689 -8.648 1.00 0.00 C ATOM 761 NH1 ARG A 50 6.875 3.996 -9.916 1.00 0.00 N ATOM 762 NH2 ARG A 50 8.198 2.997 -8.329 1.00 0.00 N ATOM 0 H ARG A 50 0.295 3.653 -7.733 1.00 0.00 H new ATOM 0 HA ARG A 50 2.186 2.173 -9.397 1.00 0.00 H new ATOM 0 HB2 ARG A 50 2.925 3.717 -6.893 1.00 0.00 H new ATOM 0 HB3 ARG A 50 3.840 2.317 -7.417 1.00 0.00 H new ATOM 0 HG2 ARG A 50 4.507 3.388 -9.457 1.00 0.00 H new ATOM 0 HG3 ARG A 50 3.337 4.676 -9.253 1.00 0.00 H new ATOM 0 HD2 ARG A 50 5.293 5.722 -8.544 1.00 0.00 H new ATOM 0 HD3 ARG A 50 4.622 5.178 -7.020 1.00 0.00 H new ATOM 0 HE ARG A 50 6.475 3.818 -6.734 1.00 0.00 H new ATOM 0 HH11 ARG A 50 6.041 4.527 -10.165 1.00 0.00 H new ATOM 0 HH12 ARG A 50 7.528 3.701 -10.642 1.00 0.00 H new ATOM 0 HH21 ARG A 50 8.383 2.758 -7.355 1.00 0.00 H new ATOM 0 HH22 ARG A 50 8.848 2.704 -9.058 1.00 0.00 H new ATOM 776 N THR A 51 2.096 0.230 -7.688 1.00 0.00 N ATOM 777 CA THR A 51 1.710 -0.961 -6.942 1.00 0.00 C ATOM 778 C THR A 51 2.936 -1.749 -6.492 1.00 0.00 C ATOM 779 O THR A 51 3.599 -2.397 -7.300 1.00 0.00 O ATOM 780 CB THR A 51 0.802 -1.880 -7.780 1.00 0.00 C ATOM 781 OG1 THR A 51 0.041 -1.101 -8.710 1.00 0.00 O ATOM 782 CG2 THR A 51 -0.138 -2.674 -6.886 1.00 0.00 C ATOM 0 H THR A 51 2.900 0.101 -8.302 1.00 0.00 H new ATOM 0 HA THR A 51 1.159 -0.620 -6.066 1.00 0.00 H new ATOM 0 HB THR A 51 1.435 -2.580 -8.326 1.00 0.00 H new ATOM 0 HG1 THR A 51 -0.839 -0.903 -8.328 1.00 0.00 H new ATOM 0 HG21 THR A 51 -0.769 -3.316 -7.501 1.00 0.00 H new ATOM 0 HG22 THR A 51 0.445 -3.288 -6.200 1.00 0.00 H new ATOM 0 HG23 THR A 51 -0.764 -1.988 -6.316 1.00 0.00 H new ATOM 790 N GLY A 52 3.230 -1.688 -5.197 1.00 0.00 N ATOM 791 CA GLY A 52 4.376 -2.401 -4.663 1.00 0.00 C ATOM 792 C GLY A 52 4.176 -2.822 -3.220 1.00 0.00 C ATOM 793 O GLY A 52 3.080 -2.688 -2.673 1.00 0.00 O ATOM 0 H GLY A 52 2.696 -1.158 -4.508 1.00 0.00 H new ATOM 0 HA2 GLY A 52 4.567 -3.284 -5.273 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.260 -1.767 -4.734 1.00 0.00 H new ATOM 797 N LEU A 53 5.235 -3.333 -2.602 1.00 0.00 N ATOM 798 CA LEU A 53 5.171 -3.776 -1.214 1.00 0.00 C ATOM 799 C LEU A 53 5.116 -2.584 -0.264 1.00 0.00 C ATOM 800 O LEU A 53 5.697 -1.533 -0.537 1.00 0.00 O ATOM 801 CB LEU A 53 6.379 -4.653 -0.882 1.00 0.00 C ATOM 802 CG LEU A 53 6.263 -6.129 -1.264 1.00 0.00 C ATOM 803 CD1 LEU A 53 7.484 -6.901 -0.790 1.00 0.00 C ATOM 804 CD2 LEU A 53 4.991 -6.731 -0.685 1.00 0.00 C ATOM 0 H LEU A 53 6.148 -3.451 -3.040 1.00 0.00 H new ATOM 0 HA LEU A 53 4.260 -4.361 -1.086 1.00 0.00 H new ATOM 0 HB2 LEU A 53 7.253 -4.237 -1.382 1.00 0.00 H new ATOM 0 HB3 LEU A 53 6.565 -4.590 0.190 1.00 0.00 H new ATOM 0 HG LEU A 53 6.213 -6.200 -2.351 1.00 0.00 H new ATOM 0 HD11 LEU A 53 7.383 -7.949 -1.071 1.00 0.00 H new ATOM 0 HD12 LEU A 53 8.379 -6.486 -1.253 1.00 0.00 H new ATOM 0 HD13 LEU A 53 7.566 -6.822 0.294 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.925 -7.782 -0.967 1.00 0.00 H new ATOM 0 HD22 LEU A 53 5.011 -6.647 0.402 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.125 -6.196 -1.074 1.00 0.00 H new ATOM 816 N ILE A 54 4.417 -2.756 0.853 1.00 0.00 N ATOM 817 CA ILE A 54 4.290 -1.696 1.845 1.00 0.00 C ATOM 818 C ILE A 54 4.389 -2.253 3.261 1.00 0.00 C ATOM 819 O ILE A 54 3.769 -3.260 3.603 1.00 0.00 O ATOM 820 CB ILE A 54 2.957 -0.940 1.694 1.00 0.00 C ATOM 821 CG1 ILE A 54 2.658 -0.679 0.217 1.00 0.00 C ATOM 822 CG2 ILE A 54 2.997 0.367 2.472 1.00 0.00 C ATOM 823 CD1 ILE A 54 1.217 -0.304 -0.051 1.00 0.00 C ATOM 0 H ILE A 54 3.930 -3.619 1.093 1.00 0.00 H new ATOM 0 HA ILE A 54 5.113 -1.002 1.672 1.00 0.00 H new ATOM 0 HB ILE A 54 2.158 -1.558 2.103 1.00 0.00 H new ATOM 0 HG12 ILE A 54 3.306 0.121 -0.140 1.00 0.00 H new ATOM 0 HG13 ILE A 54 2.906 -1.571 -0.359 1.00 0.00 H new ATOM 0 HG21 ILE A 54 2.047 0.889 2.355 1.00 0.00 H new ATOM 0 HG22 ILE A 54 3.168 0.157 3.528 1.00 0.00 H new ATOM 0 HG23 ILE A 54 3.804 0.992 2.091 1.00 0.00 H new ATOM 0 HD11 ILE A 54 1.078 -0.134 -1.119 1.00 0.00 H new ATOM 0 HD12 ILE A 54 0.564 -1.113 0.275 1.00 0.00 H new ATOM 0 HD13 ILE A 54 0.970 0.605 0.497 1.00 0.00 H new ATOM 835 N PRO A 55 5.186 -1.582 4.107 1.00 0.00 N ATOM 836 CA PRO A 55 5.383 -1.991 5.501 1.00 0.00 C ATOM 837 C PRO A 55 4.135 -1.775 6.350 1.00 0.00 C ATOM 838 O PRO A 55 3.532 -0.702 6.322 1.00 0.00 O ATOM 839 CB PRO A 55 6.519 -1.084 5.979 1.00 0.00 C ATOM 840 CG PRO A 55 6.438 0.119 5.103 1.00 0.00 C ATOM 841 CD PRO A 55 5.955 -0.374 3.767 1.00 0.00 C ATOM 0 HA PRO A 55 5.604 -3.055 5.587 1.00 0.00 H new ATOM 0 HB2 PRO A 55 6.398 -0.818 7.029 1.00 0.00 H new ATOM 0 HB3 PRO A 55 7.486 -1.578 5.885 1.00 0.00 H new ATOM 0 HG2 PRO A 55 5.752 0.858 5.517 1.00 0.00 H new ATOM 0 HG3 PRO A 55 7.411 0.602 5.012 1.00 0.00 H new ATOM 0 HD2 PRO A 55 5.335 0.369 3.265 1.00 0.00 H new ATOM 0 HD3 PRO A 55 6.785 -0.601 3.098 1.00 0.00 H new ATOM 849 N SER A 56 3.754 -2.800 7.105 1.00 0.00 N ATOM 850 CA SER A 56 2.575 -2.722 7.961 1.00 0.00 C ATOM 851 C SER A 56 2.910 -2.045 9.286 1.00 0.00 C ATOM 852 O SER A 56 2.064 -1.942 10.174 1.00 0.00 O ATOM 853 CB SER A 56 2.013 -4.122 8.218 1.00 0.00 C ATOM 854 OG SER A 56 2.696 -4.758 9.284 1.00 0.00 O ATOM 0 H SER A 56 4.244 -3.694 7.142 1.00 0.00 H new ATOM 0 HA SER A 56 1.822 -2.124 7.448 1.00 0.00 H new ATOM 0 HB2 SER A 56 0.951 -4.053 8.452 1.00 0.00 H new ATOM 0 HB3 SER A 56 2.102 -4.725 7.314 1.00 0.00 H new ATOM 0 HG SER A 56 3.140 -5.566 8.952 1.00 0.00 H new ATOM 860 N ASN A 57 4.150 -1.584 9.411 1.00 0.00 N ATOM 861 CA ASN A 57 4.598 -0.916 10.628 1.00 0.00 C ATOM 862 C ASN A 57 4.491 0.599 10.488 1.00 0.00 C ATOM 863 O ASN A 57 4.332 1.315 11.477 1.00 0.00 O ATOM 864 CB ASN A 57 6.041 -1.309 10.949 1.00 0.00 C ATOM 865 CG ASN A 57 6.573 -0.604 12.182 1.00 0.00 C ATOM 866 OD1 ASN A 57 5.808 -0.047 12.970 1.00 0.00 O ATOM 867 ND2 ASN A 57 7.889 -0.625 12.355 1.00 0.00 N ATOM 0 H ASN A 57 4.862 -1.661 8.685 1.00 0.00 H new ATOM 0 HA ASN A 57 3.951 -1.234 11.446 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.096 -2.387 11.099 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.677 -1.073 10.096 1.00 0.00 H new ATOM 0 HD21 ASN A 57 8.304 -0.167 13.167 1.00 0.00 H new ATOM 0 HD22 ASN A 57 8.485 -1.099 11.676 1.00 0.00 H new ATOM 874 N TYR A 58 4.580 1.081 9.253 1.00 0.00 N ATOM 875 CA TYR A 58 4.495 2.511 8.983 1.00 0.00 C ATOM 876 C TYR A 58 3.043 2.948 8.811 1.00 0.00 C ATOM 877 O TYR A 58 2.646 4.018 9.272 1.00 0.00 O ATOM 878 CB TYR A 58 5.297 2.863 7.729 1.00 0.00 C ATOM 879 CG TYR A 58 6.746 3.194 8.010 1.00 0.00 C ATOM 880 CD1 TYR A 58 7.132 4.488 8.338 1.00 0.00 C ATOM 881 CD2 TYR A 58 7.728 2.213 7.947 1.00 0.00 C ATOM 882 CE1 TYR A 58 8.454 4.795 8.594 1.00 0.00 C ATOM 883 CE2 TYR A 58 9.052 2.511 8.204 1.00 0.00 C ATOM 884 CZ TYR A 58 9.410 3.803 8.527 1.00 0.00 C ATOM 885 OH TYR A 58 10.729 4.104 8.782 1.00 0.00 O ATOM 0 H TYR A 58 4.711 0.502 8.423 1.00 0.00 H new ATOM 0 HA TYR A 58 4.916 3.042 9.837 1.00 0.00 H new ATOM 0 HB2 TYR A 58 5.253 2.026 7.033 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.828 3.714 7.235 1.00 0.00 H new ATOM 0 HD1 TYR A 58 6.386 5.267 8.394 1.00 0.00 H new ATOM 0 HD2 TYR A 58 7.451 1.200 7.693 1.00 0.00 H new ATOM 0 HE1 TYR A 58 8.738 5.806 8.845 1.00 0.00 H new ATOM 0 HE2 TYR A 58 9.803 1.736 8.152 1.00 0.00 H new ATOM 0 HH TYR A 58 11.273 3.293 8.694 1.00 0.00 H new ATOM 895 N VAL A 59 2.255 2.111 8.143 1.00 0.00 N ATOM 896 CA VAL A 59 0.847 2.408 7.911 1.00 0.00 C ATOM 897 C VAL A 59 -0.043 1.659 8.897 1.00 0.00 C ATOM 898 O VAL A 59 0.395 0.711 9.547 1.00 0.00 O ATOM 899 CB VAL A 59 0.426 2.041 6.475 1.00 0.00 C ATOM 900 CG1 VAL A 59 1.461 2.529 5.474 1.00 0.00 C ATOM 901 CG2 VAL A 59 0.216 0.540 6.349 1.00 0.00 C ATOM 0 H VAL A 59 2.568 1.222 7.753 1.00 0.00 H new ATOM 0 HA VAL A 59 0.722 3.481 8.056 1.00 0.00 H new ATOM 0 HB VAL A 59 -0.519 2.537 6.254 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.147 2.261 4.465 1.00 0.00 H new ATOM 0 HG12 VAL A 59 1.556 3.612 5.548 1.00 0.00 H new ATOM 0 HG13 VAL A 59 2.423 2.064 5.690 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -0.081 0.299 5.328 1.00 0.00 H new ATOM 0 HG22 VAL A 59 1.144 0.021 6.589 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -0.566 0.223 7.039 1.00 0.00 H new ATOM 911 N ALA A 60 -1.295 2.092 9.001 1.00 0.00 N ATOM 912 CA ALA A 60 -2.248 1.461 9.906 1.00 0.00 C ATOM 913 C ALA A 60 -3.670 1.569 9.367 1.00 0.00 C ATOM 914 O ALA A 60 -4.032 2.564 8.740 1.00 0.00 O ATOM 915 CB ALA A 60 -2.156 2.087 11.289 1.00 0.00 C ATOM 0 H ALA A 60 -1.673 2.877 8.470 1.00 0.00 H new ATOM 0 HA ALA A 60 -1.995 0.403 9.981 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -2.873 1.606 11.954 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.149 1.952 11.683 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.380 3.152 11.222 1.00 0.00 H new ATOM 921 N GLU A 61 -4.472 0.538 9.616 1.00 0.00 N ATOM 922 CA GLU A 61 -5.855 0.518 9.154 1.00 0.00 C ATOM 923 C GLU A 61 -6.598 1.772 9.605 1.00 0.00 C ATOM 924 O GLU A 61 -6.911 1.928 10.785 1.00 0.00 O ATOM 925 CB GLU A 61 -6.572 -0.729 9.675 1.00 0.00 C ATOM 926 CG GLU A 61 -8.002 -0.861 9.179 1.00 0.00 C ATOM 927 CD GLU A 61 -8.589 -2.233 9.449 1.00 0.00 C ATOM 928 OE1 GLU A 61 -7.874 -3.236 9.245 1.00 0.00 O ATOM 929 OE2 GLU A 61 -9.765 -2.303 9.866 1.00 0.00 O ATOM 0 H GLU A 61 -4.188 -0.293 10.134 1.00 0.00 H new ATOM 0 HA GLU A 61 -5.847 0.495 8.064 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -6.009 -1.613 9.375 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -6.575 -0.707 10.765 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -8.621 -0.104 9.661 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -8.031 -0.662 8.108 1.00 0.00 H new