USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 378 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 332 HIS : no HD1:sc= -1.3 K(o=-0.82,f=-3.7) USER MOD Set 1.2: A 336 CYS SG : rot 130:sc= 0.477 USER MOD Set 2.1: A 308 CYS SG : rot -33:sc= -1.52 USER MOD Set 2.2: A 316 MET CE :methyl -175:sc= -1.1 (180deg=-0.473) USER MOD Single : A 298 TYR OH : rot 44:sc= 0.999 USER MOD Single : A 300 SER OG : rot 89:sc= 1.08 USER MOD Single : A 306 GLN : amide:sc= 0.178 K(o=0.18,f=-0.95) USER MOD Single : A 307 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 312 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 315 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 318 GLN : amide:sc= -0.309 K(o=-0.31,f=-3.7!) USER MOD Single : A 322 SER OG : rot 180:sc= 0 USER MOD Single : A 323 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 324 MET CE :methyl 156:sc= -0.0539 (180deg=-0.66) USER MOD Single : A 327 THR OG1 : rot 180:sc= 0.068 USER MOD Single : A 330 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 331 TYR OH : rot 180:sc= 0 USER MOD Single : A 333 MET CE :methyl -92:sc= -4.63! (180deg=-5.96!) USER MOD Single : A 334 GLN :FLIP amide:sc= -0.231 F(o=-1.4,f=-0.23) USER MOD Single : A 339 SER OG : rot -150:sc=-0.00175 USER MOD ----------------------------------------------------------------- ATOM 77 N LEU A 292 3.759 -0.604 15.187 1.00 23.42 N ATOM 78 CA LEU A 292 4.626 -1.374 16.073 1.00 11.34 C ATOM 79 C LEU A 292 3.813 -2.348 16.919 1.00 74.50 C ATOM 80 O LEU A 292 2.695 -2.042 17.335 1.00 61.10 O ATOM 81 CB LEU A 292 5.422 -0.435 16.981 1.00 4.03 C ATOM 82 CG LEU A 292 6.819 -0.052 16.491 1.00 62.03 C ATOM 83 CD1 LEU A 292 7.730 -1.269 16.471 1.00 64.50 C ATOM 84 CD2 LEU A 292 6.744 0.583 15.110 1.00 60.33 C ATOM 0 HA LEU A 292 5.318 -1.947 15.456 1.00 11.34 H new ATOM 0 HB2 LEU A 292 4.845 0.479 17.121 1.00 4.03 H new ATOM 0 HB3 LEU A 292 5.518 -0.904 17.960 1.00 4.03 H new ATOM 0 HG LEU A 292 7.238 0.679 17.183 1.00 62.03 H new ATOM 0 HD11 LEU A 292 8.720 -0.977 16.120 1.00 64.50 H new ATOM 0 HD12 LEU A 292 7.809 -1.681 17.477 1.00 64.50 H new ATOM 0 HD13 LEU A 292 7.315 -2.023 15.802 1.00 64.50 H new ATOM 0 HD21 LEU A 292 7.747 0.849 14.777 1.00 60.33 H new ATOM 0 HD22 LEU A 292 6.304 -0.125 14.407 1.00 60.33 H new ATOM 0 HD23 LEU A 292 6.127 1.480 15.155 1.00 60.33 H new ATOM 96 N ASP A 293 4.382 -3.522 17.171 1.00 75.11 N ATOM 97 CA ASP A 293 3.711 -4.541 17.970 1.00 71.10 C ATOM 98 C ASP A 293 4.126 -4.444 19.435 1.00 45.24 C ATOM 99 O ASP A 293 5.192 -3.926 19.770 1.00 52.31 O ATOM 100 CB ASP A 293 4.029 -5.936 17.428 1.00 0.43 C ATOM 101 CG ASP A 293 2.888 -6.515 16.616 1.00 71.33 C ATOM 102 OD1 ASP A 293 2.684 -6.061 15.470 1.00 65.40 O ATOM 103 OD2 ASP A 293 2.199 -7.423 17.125 1.00 31.51 O ATOM 0 H ASP A 293 5.306 -3.791 16.834 1.00 75.11 H new ATOM 0 HA ASP A 293 2.637 -4.370 17.904 1.00 71.10 H new ATOM 0 HB2 ASP A 293 4.924 -5.886 16.808 1.00 0.43 H new ATOM 0 HB3 ASP A 293 4.254 -6.603 18.260 1.00 0.43 H new ATOM 108 N PRO A 294 3.266 -4.952 20.329 1.00 22.32 N ATOM 109 CA PRO A 294 3.522 -4.934 21.772 1.00 21.15 C ATOM 110 C PRO A 294 4.650 -5.879 22.173 1.00 33.13 C ATOM 111 O PRO A 294 5.466 -5.557 23.036 1.00 4.52 O ATOM 112 CB PRO A 294 2.194 -5.401 22.374 1.00 1.41 C ATOM 113 CG PRO A 294 1.556 -6.213 21.300 1.00 4.23 C ATOM 114 CD PRO A 294 1.978 -5.585 20.001 1.00 54.14 C ATOM 0 HA PRO A 294 3.840 -3.950 22.117 1.00 21.15 H new ATOM 0 HB2 PRO A 294 2.354 -5.993 23.275 1.00 1.41 H new ATOM 0 HB3 PRO A 294 1.568 -4.555 22.655 1.00 1.41 H new ATOM 0 HG2 PRO A 294 1.878 -7.253 21.354 1.00 4.23 H new ATOM 0 HG3 PRO A 294 0.471 -6.210 21.401 1.00 4.23 H new ATOM 0 HD2 PRO A 294 2.086 -6.329 19.212 1.00 54.14 H new ATOM 0 HD3 PRO A 294 1.248 -4.854 19.653 1.00 54.14 H new ATOM 122 N VAL A 295 4.689 -7.048 21.541 1.00 42.30 N ATOM 123 CA VAL A 295 5.718 -8.039 21.831 1.00 61.33 C ATOM 124 C VAL A 295 7.098 -7.533 21.427 1.00 63.33 C ATOM 125 O VAL A 295 8.082 -7.754 22.133 1.00 53.33 O ATOM 126 CB VAL A 295 5.438 -9.368 21.104 1.00 35.01 C ATOM 127 CG1 VAL A 295 6.510 -10.395 21.436 1.00 55.12 C ATOM 128 CG2 VAL A 295 4.056 -9.891 21.466 1.00 31.43 C ATOM 0 H VAL A 295 4.020 -7.332 20.825 1.00 42.30 H new ATOM 0 HA VAL A 295 5.698 -8.210 22.907 1.00 61.33 H new ATOM 0 HB VAL A 295 5.463 -9.187 20.029 1.00 35.01 H new ATOM 0 HG11 VAL A 295 6.295 -11.327 20.913 1.00 55.12 H new ATOM 0 HG12 VAL A 295 7.484 -10.019 21.122 1.00 55.12 H new ATOM 0 HG13 VAL A 295 6.520 -10.576 22.511 1.00 55.12 H new ATOM 0 HG21 VAL A 295 3.874 -10.830 20.944 1.00 31.43 H new ATOM 0 HG22 VAL A 295 4.000 -10.057 22.542 1.00 31.43 H new ATOM 0 HG23 VAL A 295 3.302 -9.161 21.172 1.00 31.43 H new ATOM 138 N GLU A 296 7.163 -6.853 20.286 1.00 31.41 N ATOM 139 CA GLU A 296 8.424 -6.316 19.788 1.00 33.21 C ATOM 140 C GLU A 296 9.010 -5.305 20.770 1.00 71.34 C ATOM 141 O GLU A 296 10.204 -5.334 21.069 1.00 52.35 O ATOM 142 CB GLU A 296 8.219 -5.658 18.422 1.00 1.32 C ATOM 143 CG GLU A 296 9.514 -5.400 17.671 1.00 42.33 C ATOM 144 CD GLU A 296 9.288 -5.119 16.198 1.00 41.02 C ATOM 145 OE1 GLU A 296 8.552 -4.160 15.883 1.00 31.35 O ATOM 146 OE2 GLU A 296 9.847 -5.857 15.360 1.00 74.30 O ATOM 0 H GLU A 296 6.358 -6.661 19.690 1.00 31.41 H new ATOM 0 HA GLU A 296 9.126 -7.143 19.683 1.00 33.21 H new ATOM 0 HB2 GLU A 296 7.577 -6.295 17.814 1.00 1.32 H new ATOM 0 HB3 GLU A 296 7.693 -4.713 18.558 1.00 1.32 H new ATOM 0 HG2 GLU A 296 10.030 -4.553 18.124 1.00 42.33 H new ATOM 0 HG3 GLU A 296 10.169 -6.265 17.776 1.00 42.33 H new ATOM 153 N VAL A 297 8.161 -4.412 21.268 1.00 52.15 N ATOM 154 CA VAL A 297 8.593 -3.392 22.216 1.00 41.05 C ATOM 155 C VAL A 297 8.995 -4.015 23.548 1.00 54.22 C ATOM 156 O VAL A 297 10.013 -3.648 24.135 1.00 51.13 O ATOM 157 CB VAL A 297 7.486 -2.349 22.462 1.00 64.34 C ATOM 158 CG1 VAL A 297 7.919 -1.352 23.525 1.00 2.13 C ATOM 159 CG2 VAL A 297 7.128 -1.638 21.166 1.00 50.52 C ATOM 0 H VAL A 297 7.170 -4.374 21.031 1.00 52.15 H new ATOM 0 HA VAL A 297 9.457 -2.896 21.775 1.00 41.05 H new ATOM 0 HB VAL A 297 6.597 -2.866 22.824 1.00 64.34 H new ATOM 0 HG11 VAL A 297 7.125 -0.623 23.685 1.00 2.13 H new ATOM 0 HG12 VAL A 297 8.121 -1.879 24.457 1.00 2.13 H new ATOM 0 HG13 VAL A 297 8.822 -0.838 23.195 1.00 2.13 H new ATOM 0 HG21 VAL A 297 6.345 -0.905 21.358 1.00 50.52 H new ATOM 0 HG22 VAL A 297 8.010 -1.132 20.773 1.00 50.52 H new ATOM 0 HG23 VAL A 297 6.772 -2.367 20.437 1.00 50.52 H new ATOM 169 N TYR A 298 8.188 -4.959 24.020 1.00 64.12 N ATOM 170 CA TYR A 298 8.458 -5.633 25.285 1.00 43.55 C ATOM 171 C TYR A 298 9.800 -6.358 25.240 1.00 11.42 C ATOM 172 O TYR A 298 10.601 -6.260 26.169 1.00 31.02 O ATOM 173 CB TYR A 298 7.340 -6.625 25.607 1.00 70.12 C ATOM 174 CG TYR A 298 7.223 -6.949 27.079 1.00 4.01 C ATOM 175 CD1 TYR A 298 8.275 -7.544 27.765 1.00 45.22 C ATOM 176 CD2 TYR A 298 6.061 -6.661 27.784 1.00 24.22 C ATOM 177 CE1 TYR A 298 8.173 -7.842 29.110 1.00 64.32 C ATOM 178 CE2 TYR A 298 5.951 -6.955 29.130 1.00 41.35 C ATOM 179 CZ TYR A 298 7.010 -7.545 29.788 1.00 74.42 C ATOM 180 OH TYR A 298 6.903 -7.841 31.128 1.00 40.44 O ATOM 0 H TYR A 298 7.342 -5.275 23.546 1.00 64.12 H new ATOM 0 HA TYR A 298 8.500 -4.877 26.069 1.00 43.55 H new ATOM 0 HB2 TYR A 298 6.392 -6.217 25.257 1.00 70.12 H new ATOM 0 HB3 TYR A 298 7.514 -7.548 25.053 1.00 70.12 H new ATOM 0 HD1 TYR A 298 9.188 -7.777 27.237 1.00 45.22 H new ATOM 0 HD2 TYR A 298 5.230 -6.200 27.272 1.00 24.22 H new ATOM 0 HE1 TYR A 298 9.000 -8.305 29.628 1.00 64.32 H new ATOM 0 HE2 TYR A 298 5.041 -6.724 29.664 1.00 41.35 H new ATOM 0 HH TYR A 298 7.729 -7.582 31.587 1.00 40.44 H new ATOM 190 N GLU A 299 10.037 -7.084 24.153 1.00 72.35 N ATOM 191 CA GLU A 299 11.281 -7.826 23.986 1.00 21.34 C ATOM 192 C GLU A 299 12.444 -6.881 23.697 1.00 34.21 C ATOM 193 O GLU A 299 13.607 -7.235 23.886 1.00 63.43 O ATOM 194 CB GLU A 299 11.145 -8.847 22.854 1.00 1.34 C ATOM 195 CG GLU A 299 10.133 -9.943 23.142 1.00 70.15 C ATOM 196 CD GLU A 299 10.593 -11.304 22.656 1.00 5.22 C ATOM 197 OE1 GLU A 299 10.542 -11.545 21.432 1.00 43.23 O ATOM 198 OE2 GLU A 299 11.004 -12.127 23.500 1.00 65.52 O ATOM 0 H GLU A 299 9.384 -7.174 23.375 1.00 72.35 H new ATOM 0 HA GLU A 299 11.487 -8.353 24.918 1.00 21.34 H new ATOM 0 HB2 GLU A 299 10.856 -8.328 21.940 1.00 1.34 H new ATOM 0 HB3 GLU A 299 12.118 -9.302 22.668 1.00 1.34 H new ATOM 0 HG2 GLU A 299 9.947 -9.988 24.215 1.00 70.15 H new ATOM 0 HG3 GLU A 299 9.186 -9.692 22.665 1.00 70.15 H new ATOM 205 N SER A 300 12.119 -5.677 23.237 1.00 2.02 N ATOM 206 CA SER A 300 13.136 -4.682 22.917 1.00 13.41 C ATOM 207 C SER A 300 13.393 -3.765 24.109 1.00 21.35 C ATOM 208 O SER A 300 13.911 -2.658 23.956 1.00 22.24 O ATOM 209 CB SER A 300 12.704 -3.852 21.706 1.00 22.40 C ATOM 210 OG SER A 300 12.741 -4.626 20.519 1.00 3.21 O ATOM 0 H SER A 300 11.160 -5.367 23.078 1.00 2.02 H new ATOM 0 HA SER A 300 14.061 -5.208 22.678 1.00 13.41 H new ATOM 0 HB2 SER A 300 11.695 -3.470 21.864 1.00 22.40 H new ATOM 0 HB3 SER A 300 13.359 -2.987 21.601 1.00 22.40 H new ATOM 0 HG SER A 300 11.879 -5.076 20.395 1.00 3.21 H new ATOM 216 N LEU A 301 13.028 -4.234 25.297 1.00 33.24 N ATOM 217 CA LEU A 301 13.218 -3.458 26.518 1.00 64.21 C ATOM 218 C LEU A 301 14.205 -4.149 27.454 1.00 41.11 C ATOM 219 O LEU A 301 14.451 -5.352 27.359 1.00 51.53 O ATOM 220 CB LEU A 301 11.880 -3.254 27.230 1.00 1.30 C ATOM 221 CG LEU A 301 11.254 -1.865 27.096 1.00 73.20 C ATOM 222 CD1 LEU A 301 11.243 -1.422 25.641 1.00 24.51 C ATOM 223 CD2 LEU A 301 9.843 -1.859 27.667 1.00 3.03 C ATOM 0 H LEU A 301 12.599 -5.148 25.441 1.00 33.24 H new ATOM 0 HA LEU A 301 13.627 -2.486 26.241 1.00 64.21 H new ATOM 0 HB2 LEU A 301 11.172 -3.988 26.847 1.00 1.30 H new ATOM 0 HB3 LEU A 301 12.019 -3.467 28.290 1.00 1.30 H new ATOM 0 HG LEU A 301 11.859 -1.159 27.665 1.00 73.20 H new ATOM 0 HD11 LEU A 301 10.794 -0.432 25.566 1.00 24.51 H new ATOM 0 HD12 LEU A 301 12.265 -1.387 25.264 1.00 24.51 H new ATOM 0 HD13 LEU A 301 10.662 -2.130 25.050 1.00 24.51 H new ATOM 0 HD21 LEU A 301 9.413 -0.863 27.563 1.00 3.03 H new ATOM 0 HD22 LEU A 301 9.228 -2.578 27.125 1.00 3.03 H new ATOM 0 HD23 LEU A 301 9.876 -2.132 28.722 1.00 3.03 H new ATOM 235 N PRO A 302 14.783 -3.372 28.382 1.00 23.42 N ATOM 236 CA PRO A 302 15.750 -3.889 29.355 1.00 3.35 C ATOM 237 C PRO A 302 15.102 -4.806 30.386 1.00 34.51 C ATOM 238 O PRO A 302 13.917 -4.673 30.690 1.00 11.14 O ATOM 239 CB PRO A 302 16.286 -2.623 30.029 1.00 41.22 C ATOM 240 CG PRO A 302 15.198 -1.618 29.868 1.00 72.43 C ATOM 241 CD PRO A 302 14.537 -1.931 28.554 1.00 42.35 C ATOM 0 HA PRO A 302 16.521 -4.496 28.880 1.00 3.35 H new ATOM 0 HB2 PRO A 302 16.510 -2.799 31.081 1.00 41.22 H new ATOM 0 HB3 PRO A 302 17.210 -2.285 29.559 1.00 41.22 H new ATOM 0 HG2 PRO A 302 14.484 -1.681 30.689 1.00 72.43 H new ATOM 0 HG3 PRO A 302 15.599 -0.604 29.872 1.00 72.43 H new ATOM 0 HD2 PRO A 302 13.471 -1.705 28.577 1.00 42.35 H new ATOM 0 HD3 PRO A 302 14.968 -1.350 27.739 1.00 42.35 H new ATOM 249 N GLU A 303 15.886 -5.737 30.920 1.00 63.41 N ATOM 250 CA GLU A 303 15.386 -6.677 31.917 1.00 64.25 C ATOM 251 C GLU A 303 14.572 -5.954 32.986 1.00 63.42 C ATOM 252 O GLU A 303 13.569 -6.474 33.472 1.00 13.15 O ATOM 253 CB GLU A 303 16.548 -7.431 32.567 1.00 2.01 C ATOM 254 CG GLU A 303 16.201 -8.854 32.969 1.00 21.53 C ATOM 255 CD GLU A 303 17.429 -9.692 33.269 1.00 42.01 C ATOM 256 OE1 GLU A 303 18.457 -9.503 32.585 1.00 52.22 O ATOM 257 OE2 GLU A 303 17.363 -10.536 34.187 1.00 71.24 O ATOM 0 H GLU A 303 16.869 -5.861 30.679 1.00 63.41 H new ATOM 0 HA GLU A 303 14.736 -7.392 31.412 1.00 64.25 H new ATOM 0 HB2 GLU A 303 17.389 -7.453 31.874 1.00 2.01 H new ATOM 0 HB3 GLU A 303 16.877 -6.883 33.450 1.00 2.01 H new ATOM 0 HG2 GLU A 303 15.557 -8.832 33.848 1.00 21.53 H new ATOM 0 HG3 GLU A 303 15.631 -9.325 32.168 1.00 21.53 H new ATOM 264 N GLU A 304 15.014 -4.753 33.346 1.00 33.31 N ATOM 265 CA GLU A 304 14.327 -3.960 34.359 1.00 51.13 C ATOM 266 C GLU A 304 12.905 -3.626 33.916 1.00 43.51 C ATOM 267 O GLU A 304 11.957 -3.744 34.693 1.00 72.12 O ATOM 268 CB GLU A 304 15.102 -2.671 34.640 1.00 15.24 C ATOM 269 CG GLU A 304 16.245 -2.851 35.625 1.00 14.42 C ATOM 270 CD GLU A 304 15.898 -2.361 37.018 1.00 55.33 C ATOM 271 OE1 GLU A 304 14.862 -2.799 37.560 1.00 14.52 O ATOM 272 OE2 GLU A 304 16.663 -1.539 37.565 1.00 72.32 O ATOM 0 H GLU A 304 15.843 -4.308 32.952 1.00 33.31 H new ATOM 0 HA GLU A 304 14.275 -4.551 35.274 1.00 51.13 H new ATOM 0 HB2 GLU A 304 15.500 -2.284 33.702 1.00 15.24 H new ATOM 0 HB3 GLU A 304 14.414 -1.920 35.028 1.00 15.24 H new ATOM 0 HG2 GLU A 304 16.516 -3.906 35.672 1.00 14.42 H new ATOM 0 HG3 GLU A 304 17.120 -2.313 35.262 1.00 14.42 H new ATOM 279 N LEU A 305 12.765 -3.207 32.663 1.00 5.41 N ATOM 280 CA LEU A 305 11.460 -2.854 32.115 1.00 21.05 C ATOM 281 C LEU A 305 10.558 -4.081 32.026 1.00 52.42 C ATOM 282 O LEU A 305 9.387 -4.030 32.401 1.00 51.51 O ATOM 283 CB LEU A 305 11.620 -2.222 30.732 1.00 55.23 C ATOM 284 CG LEU A 305 11.632 -0.693 30.690 1.00 64.34 C ATOM 285 CD1 LEU A 305 10.230 -0.142 30.893 1.00 13.10 C ATOM 286 CD2 LEU A 305 12.583 -0.139 31.741 1.00 40.25 C ATOM 0 H LEU A 305 13.539 -3.103 32.007 1.00 5.41 H new ATOM 0 HA LEU A 305 10.994 -2.131 32.785 1.00 21.05 H new ATOM 0 HB2 LEU A 305 12.550 -2.585 30.294 1.00 55.23 H new ATOM 0 HB3 LEU A 305 10.809 -2.577 30.096 1.00 55.23 H new ATOM 0 HG LEU A 305 11.984 -0.378 29.708 1.00 64.34 H new ATOM 0 HD11 LEU A 305 10.259 0.947 30.860 1.00 13.10 H new ATOM 0 HD12 LEU A 305 9.576 -0.512 30.103 1.00 13.10 H new ATOM 0 HD13 LEU A 305 9.849 -0.466 31.861 1.00 13.10 H new ATOM 0 HD21 LEU A 305 12.579 0.950 31.697 1.00 40.25 H new ATOM 0 HD22 LEU A 305 12.261 -0.463 32.730 1.00 40.25 H new ATOM 0 HD23 LEU A 305 13.591 -0.506 31.549 1.00 40.25 H new ATOM 298 N GLN A 306 11.112 -5.181 31.528 1.00 21.43 N ATOM 299 CA GLN A 306 10.357 -6.421 31.391 1.00 21.33 C ATOM 300 C GLN A 306 9.880 -6.921 32.751 1.00 64.51 C ATOM 301 O GLN A 306 8.766 -7.429 32.882 1.00 2.33 O ATOM 302 CB GLN A 306 11.213 -7.492 30.712 1.00 0.13 C ATOM 303 CG GLN A 306 11.559 -7.168 29.268 1.00 64.20 C ATOM 304 CD GLN A 306 12.259 -8.314 28.565 1.00 61.44 C ATOM 305 OE1 GLN A 306 12.504 -9.365 29.158 1.00 74.42 O ATOM 306 NE2 GLN A 306 12.585 -8.118 27.292 1.00 5.15 N ATOM 0 H GLN A 306 12.080 -5.239 31.213 1.00 21.43 H new ATOM 0 HA GLN A 306 9.483 -6.218 30.772 1.00 21.33 H new ATOM 0 HB2 GLN A 306 12.136 -7.621 31.278 1.00 0.13 H new ATOM 0 HB3 GLN A 306 10.683 -8.444 30.745 1.00 0.13 H new ATOM 0 HG2 GLN A 306 10.646 -6.918 28.727 1.00 64.20 H new ATOM 0 HG3 GLN A 306 12.198 -6.285 29.241 1.00 64.20 H new ATOM 0 HE21 GLN A 306 12.363 -7.231 26.839 1.00 5.15 H new ATOM 0 HE22 GLN A 306 13.057 -8.854 26.767 1.00 5.15 H new ATOM 315 N LYS A 307 10.731 -6.776 33.761 1.00 43.30 N ATOM 316 CA LYS A 307 10.398 -7.211 35.112 1.00 72.41 C ATOM 317 C LYS A 307 9.351 -6.295 35.736 1.00 10.45 C ATOM 318 O LYS A 307 8.508 -6.740 36.515 1.00 35.25 O ATOM 319 CB LYS A 307 11.654 -7.239 35.986 1.00 51.43 C ATOM 320 CG LYS A 307 11.733 -6.087 36.973 1.00 42.13 C ATOM 321 CD LYS A 307 13.071 -6.061 37.694 1.00 74.44 C ATOM 322 CE LYS A 307 12.903 -6.295 39.187 1.00 1.33 C ATOM 323 NZ LYS A 307 14.069 -5.786 39.962 1.00 33.32 N ATOM 0 H LYS A 307 11.658 -6.360 33.669 1.00 43.30 H new ATOM 0 HA LYS A 307 9.984 -8.217 35.051 1.00 72.41 H new ATOM 0 HB2 LYS A 307 11.683 -8.180 36.535 1.00 51.43 H new ATOM 0 HB3 LYS A 307 12.534 -7.217 35.344 1.00 51.43 H new ATOM 0 HG2 LYS A 307 11.584 -5.144 36.446 1.00 42.13 H new ATOM 0 HG3 LYS A 307 10.927 -6.175 37.702 1.00 42.13 H new ATOM 0 HD2 LYS A 307 13.726 -6.826 37.276 1.00 74.44 H new ATOM 0 HD3 LYS A 307 13.557 -5.100 37.528 1.00 74.44 H new ATOM 0 HE2 LYS A 307 11.994 -5.802 39.532 1.00 1.33 H new ATOM 0 HE3 LYS A 307 12.779 -7.361 39.376 1.00 1.33 H new ATOM 0 HZ1 LYS A 307 13.917 -5.964 40.975 1.00 33.32 H new ATOM 0 HZ2 LYS A 307 14.933 -6.274 39.651 1.00 33.32 H new ATOM 0 HZ3 LYS A 307 14.173 -4.764 39.802 1.00 33.32 H new ATOM 337 N CYS A 308 9.410 -5.014 35.389 1.00 2.10 N ATOM 338 CA CYS A 308 8.466 -4.034 35.915 1.00 22.45 C ATOM 339 C CYS A 308 7.060 -4.295 35.385 1.00 1.21 C ATOM 340 O CYS A 308 6.078 -4.182 36.119 1.00 52.13 O ATOM 341 CB CYS A 308 8.910 -2.618 35.546 1.00 73.10 C ATOM 342 SG CYS A 308 8.290 -1.336 36.661 1.00 62.24 S ATOM 0 H CYS A 308 10.102 -4.630 34.746 1.00 2.10 H new ATOM 0 HA CYS A 308 8.448 -4.129 37.001 1.00 22.45 H new ATOM 0 HB2 CYS A 308 9.999 -2.581 35.537 1.00 73.10 H new ATOM 0 HB3 CYS A 308 8.575 -2.396 34.533 1.00 73.10 H new ATOM 0 HG CYS A 308 7.109 -1.669 37.092 1.00 62.24 H new ATOM 348 N PHE A 309 6.971 -4.642 34.106 1.00 70.25 N ATOM 349 CA PHE A 309 5.685 -4.916 33.476 1.00 74.05 C ATOM 350 C PHE A 309 5.053 -6.178 34.056 1.00 54.14 C ATOM 351 O PHE A 309 3.834 -6.262 34.207 1.00 54.45 O ATOM 352 CB PHE A 309 5.856 -5.067 31.963 1.00 54.25 C ATOM 353 CG PHE A 309 5.766 -3.766 31.217 1.00 71.35 C ATOM 354 CD1 PHE A 309 4.582 -3.046 31.194 1.00 45.14 C ATOM 355 CD2 PHE A 309 6.865 -3.264 30.539 1.00 51.13 C ATOM 356 CE1 PHE A 309 4.497 -1.849 30.507 1.00 21.32 C ATOM 357 CE2 PHE A 309 6.786 -2.068 29.851 1.00 54.41 C ATOM 358 CZ PHE A 309 5.600 -1.359 29.836 1.00 3.11 C ATOM 0 H PHE A 309 7.774 -4.740 33.485 1.00 70.25 H new ATOM 0 HA PHE A 309 5.023 -4.074 33.678 1.00 74.05 H new ATOM 0 HB2 PHE A 309 6.823 -5.528 31.759 1.00 54.25 H new ATOM 0 HB3 PHE A 309 5.093 -5.747 31.585 1.00 54.25 H new ATOM 0 HD1 PHE A 309 3.717 -3.424 31.718 1.00 45.14 H new ATOM 0 HD2 PHE A 309 7.795 -3.814 30.548 1.00 51.13 H new ATOM 0 HE1 PHE A 309 3.568 -1.298 30.495 1.00 21.32 H new ATOM 0 HE2 PHE A 309 7.650 -1.688 29.326 1.00 54.41 H new ATOM 0 HZ PHE A 309 5.536 -0.423 29.300 1.00 3.11 H new ATOM 368 N ASP A 310 5.890 -7.157 34.378 1.00 23.21 N ATOM 369 CA ASP A 310 5.415 -8.415 34.942 1.00 21.20 C ATOM 370 C ASP A 310 4.702 -8.181 36.270 1.00 5.43 C ATOM 371 O ASP A 310 3.699 -8.827 36.571 1.00 12.21 O ATOM 372 CB ASP A 310 6.582 -9.384 35.139 1.00 4.54 C ATOM 373 CG ASP A 310 6.569 -10.519 34.135 1.00 41.12 C ATOM 374 OD1 ASP A 310 5.625 -11.336 34.174 1.00 11.44 O ATOM 375 OD2 ASP A 310 7.502 -10.590 33.308 1.00 23.24 O ATOM 0 H ASP A 310 6.902 -7.104 34.258 1.00 23.21 H new ATOM 0 HA ASP A 310 4.704 -8.853 34.241 1.00 21.20 H new ATOM 0 HB2 ASP A 310 7.522 -8.838 35.054 1.00 4.54 H new ATOM 0 HB3 ASP A 310 6.543 -9.795 36.148 1.00 4.54 H new ATOM 380 N VAL A 311 5.229 -7.252 37.063 1.00 70.14 N ATOM 381 CA VAL A 311 4.644 -6.932 38.359 1.00 54.20 C ATOM 382 C VAL A 311 3.539 -5.890 38.221 1.00 42.01 C ATOM 383 O VAL A 311 3.081 -5.319 39.211 1.00 4.10 O ATOM 384 CB VAL A 311 5.708 -6.409 39.342 1.00 50.54 C ATOM 385 CG1 VAL A 311 6.660 -7.525 39.743 1.00 73.24 C ATOM 386 CG2 VAL A 311 6.469 -5.242 38.730 1.00 2.02 C ATOM 0 H VAL A 311 6.060 -6.708 36.830 1.00 70.14 H new ATOM 0 HA VAL A 311 4.221 -7.856 38.752 1.00 54.20 H new ATOM 0 HB VAL A 311 5.204 -6.054 40.241 1.00 50.54 H new ATOM 0 HG11 VAL A 311 7.404 -7.136 40.438 1.00 73.24 H new ATOM 0 HG12 VAL A 311 6.099 -8.327 40.223 1.00 73.24 H new ATOM 0 HG13 VAL A 311 7.160 -7.913 38.856 1.00 73.24 H new ATOM 0 HG21 VAL A 311 7.217 -4.884 39.438 1.00 2.02 H new ATOM 0 HG22 VAL A 311 6.962 -5.569 37.815 1.00 2.02 H new ATOM 0 HG23 VAL A 311 5.773 -4.435 38.499 1.00 2.02 H new ATOM 396 N LYS A 312 3.114 -5.647 36.986 1.00 50.32 N ATOM 397 CA LYS A 312 2.061 -4.675 36.716 1.00 2.41 C ATOM 398 C LYS A 312 2.146 -3.499 37.684 1.00 54.42 C ATOM 399 O LYS A 312 1.130 -2.901 38.039 1.00 13.22 O ATOM 400 CB LYS A 312 0.686 -5.338 36.822 1.00 24.41 C ATOM 401 CG LYS A 312 0.437 -6.395 35.760 1.00 44.35 C ATOM 402 CD LYS A 312 -0.880 -7.116 35.989 1.00 70.45 C ATOM 403 CE LYS A 312 -0.930 -8.437 35.236 1.00 73.12 C ATOM 404 NZ LYS A 312 -1.068 -8.233 33.767 1.00 22.50 N ATOM 0 H LYS A 312 3.483 -6.110 36.155 1.00 50.32 H new ATOM 0 HA LYS A 312 2.199 -4.300 35.702 1.00 2.41 H new ATOM 0 HB2 LYS A 312 0.587 -5.794 37.807 1.00 24.41 H new ATOM 0 HB3 LYS A 312 -0.085 -4.571 36.747 1.00 24.41 H new ATOM 0 HG2 LYS A 312 0.431 -5.928 34.775 1.00 44.35 H new ATOM 0 HG3 LYS A 312 1.254 -7.117 35.765 1.00 44.35 H new ATOM 0 HD2 LYS A 312 -1.016 -7.298 37.055 1.00 70.45 H new ATOM 0 HD3 LYS A 312 -1.705 -6.481 35.667 1.00 70.45 H new ATOM 0 HE2 LYS A 312 -0.023 -9.006 35.440 1.00 73.12 H new ATOM 0 HE3 LYS A 312 -1.768 -9.031 35.600 1.00 73.12 H new ATOM 0 HZ1 LYS A 312 -1.098 -9.156 33.290 1.00 22.50 H new ATOM 0 HZ2 LYS A 312 -1.946 -7.712 33.570 1.00 22.50 H new ATOM 0 HZ3 LYS A 312 -0.256 -7.688 33.414 1.00 22.50 H new ATOM 418 N ASP A 313 3.362 -3.171 38.105 1.00 22.21 N ATOM 419 CA ASP A 313 3.579 -2.065 39.030 1.00 41.43 C ATOM 420 C ASP A 313 3.928 -0.786 38.275 1.00 54.25 C ATOM 421 O ASP A 313 5.100 -0.448 38.112 1.00 63.32 O ATOM 422 CB ASP A 313 4.695 -2.409 40.017 1.00 2.44 C ATOM 423 CG ASP A 313 4.717 -1.477 41.214 1.00 61.35 C ATOM 424 OD1 ASP A 313 3.962 -0.482 41.205 1.00 63.10 O ATOM 425 OD2 ASP A 313 5.488 -1.744 42.159 1.00 62.15 O ATOM 0 H ASP A 313 4.213 -3.656 37.820 1.00 22.21 H new ATOM 0 HA ASP A 313 2.654 -1.899 39.582 1.00 41.43 H new ATOM 0 HB2 ASP A 313 4.568 -3.435 40.362 1.00 2.44 H new ATOM 0 HB3 ASP A 313 5.656 -2.361 39.505 1.00 2.44 H new ATOM 430 N VAL A 314 2.901 -0.078 37.814 1.00 70.11 N ATOM 431 CA VAL A 314 3.098 1.164 37.076 1.00 63.33 C ATOM 432 C VAL A 314 3.876 2.179 37.906 1.00 72.12 C ATOM 433 O VAL A 314 4.720 2.906 37.383 1.00 73.02 O ATOM 434 CB VAL A 314 1.754 1.785 36.653 1.00 72.24 C ATOM 435 CG1 VAL A 314 1.978 3.112 35.943 1.00 20.44 C ATOM 436 CG2 VAL A 314 0.978 0.822 35.767 1.00 72.22 C ATOM 0 H VAL A 314 1.924 -0.344 37.939 1.00 70.11 H new ATOM 0 HA VAL A 314 3.671 0.914 36.183 1.00 63.33 H new ATOM 0 HB VAL A 314 1.164 1.975 37.549 1.00 72.24 H new ATOM 0 HG11 VAL A 314 1.017 3.536 35.652 1.00 20.44 H new ATOM 0 HG12 VAL A 314 2.490 3.802 36.614 1.00 20.44 H new ATOM 0 HG13 VAL A 314 2.588 2.951 35.054 1.00 20.44 H new ATOM 0 HG21 VAL A 314 0.031 1.277 35.477 1.00 72.22 H new ATOM 0 HG22 VAL A 314 1.562 0.599 34.874 1.00 72.22 H new ATOM 0 HG23 VAL A 314 0.785 -0.101 36.314 1.00 72.22 H new ATOM 446 N GLN A 315 3.585 2.222 39.202 1.00 24.21 N ATOM 447 CA GLN A 315 4.258 3.149 40.105 1.00 72.33 C ATOM 448 C GLN A 315 5.770 2.954 40.058 1.00 33.30 C ATOM 449 O GLN A 315 6.530 3.921 40.039 1.00 54.52 O ATOM 450 CB GLN A 315 3.751 2.958 41.535 1.00 1.34 C ATOM 451 CG GLN A 315 2.235 2.918 41.644 1.00 43.23 C ATOM 452 CD GLN A 315 1.703 3.838 42.725 1.00 51.03 C ATOM 453 OE1 GLN A 315 1.351 3.392 43.817 1.00 2.44 O ATOM 454 NE2 GLN A 315 1.641 5.130 42.425 1.00 12.22 N ATOM 0 H GLN A 315 2.889 1.627 39.650 1.00 24.21 H new ATOM 0 HA GLN A 315 4.031 4.164 39.779 1.00 72.33 H new ATOM 0 HB2 GLN A 315 4.160 2.031 41.936 1.00 1.34 H new ATOM 0 HB3 GLN A 315 4.130 3.769 42.157 1.00 1.34 H new ATOM 0 HG2 GLN A 315 1.798 3.199 40.686 1.00 43.23 H new ATOM 0 HG3 GLN A 315 1.916 1.897 41.852 1.00 43.23 H new ATOM 0 HE21 GLN A 315 1.944 5.455 41.507 1.00 12.22 H new ATOM 0 HE22 GLN A 315 1.291 5.797 43.113 1.00 12.22 H new ATOM 463 N MET A 316 6.199 1.696 40.040 1.00 11.04 N ATOM 464 CA MET A 316 7.621 1.375 39.995 1.00 34.31 C ATOM 465 C MET A 316 8.230 1.791 38.660 1.00 11.43 C ATOM 466 O MET A 316 9.375 2.241 38.602 1.00 2.25 O ATOM 467 CB MET A 316 7.834 -0.123 40.221 1.00 22.31 C ATOM 468 CG MET A 316 9.207 -0.464 40.778 1.00 31.11 C ATOM 469 SD MET A 316 10.100 -1.645 39.750 1.00 61.53 S ATOM 470 CE MET A 316 10.952 -0.540 38.627 1.00 62.42 C ATOM 0 H MET A 316 5.583 0.883 40.056 1.00 11.04 H new ATOM 0 HA MET A 316 8.119 1.930 40.790 1.00 34.31 H new ATOM 0 HB2 MET A 316 7.071 -0.491 40.907 1.00 22.31 H new ATOM 0 HB3 MET A 316 7.693 -0.648 39.276 1.00 22.31 H new ATOM 0 HG2 MET A 316 9.795 0.449 40.869 1.00 31.11 H new ATOM 0 HG3 MET A 316 9.096 -0.873 41.782 1.00 31.11 H new ATOM 0 HE1 MET A 316 11.478 -1.124 37.872 1.00 62.42 H new ATOM 0 HE2 MET A 316 10.228 0.114 38.141 1.00 62.42 H new ATOM 0 HE3 MET A 316 11.669 0.063 39.184 1.00 62.42 H new ATOM 480 N LEU A 317 7.458 1.639 37.590 1.00 43.13 N ATOM 481 CA LEU A 317 7.923 2.000 36.254 1.00 35.45 C ATOM 482 C LEU A 317 8.178 3.500 36.153 1.00 14.03 C ATOM 483 O LEU A 317 9.180 3.931 35.585 1.00 42.24 O ATOM 484 CB LEU A 317 6.896 1.573 35.204 1.00 52.32 C ATOM 485 CG LEU A 317 7.238 1.916 33.753 1.00 13.24 C ATOM 486 CD1 LEU A 317 8.406 1.073 33.267 1.00 41.12 C ATOM 487 CD2 LEU A 317 6.024 1.716 32.858 1.00 52.23 C ATOM 0 H LEU A 317 6.508 1.269 37.620 1.00 43.13 H new ATOM 0 HA LEU A 317 8.862 1.478 36.069 1.00 35.45 H new ATOM 0 HB2 LEU A 317 6.757 0.494 35.278 1.00 52.32 H new ATOM 0 HB3 LEU A 317 5.940 2.036 35.450 1.00 52.32 H new ATOM 0 HG LEU A 317 7.530 2.965 33.706 1.00 13.24 H new ATOM 0 HD11 LEU A 317 8.635 1.331 32.233 1.00 41.12 H new ATOM 0 HD12 LEU A 317 9.279 1.266 33.891 1.00 41.12 H new ATOM 0 HD13 LEU A 317 8.143 0.017 33.328 1.00 41.12 H new ATOM 0 HD21 LEU A 317 6.285 1.965 31.829 1.00 52.23 H new ATOM 0 HD22 LEU A 317 5.702 0.676 32.909 1.00 52.23 H new ATOM 0 HD23 LEU A 317 5.214 2.364 33.193 1.00 52.23 H new ATOM 499 N GLN A 318 7.265 4.289 36.711 1.00 52.14 N ATOM 500 CA GLN A 318 7.392 5.741 36.684 1.00 5.40 C ATOM 501 C GLN A 318 8.677 6.188 37.375 1.00 35.35 C ATOM 502 O GLN A 318 9.281 7.191 36.996 1.00 64.54 O ATOM 503 CB GLN A 318 6.184 6.393 37.357 1.00 15.24 C ATOM 504 CG GLN A 318 4.869 6.117 36.646 1.00 33.33 C ATOM 505 CD GLN A 318 3.670 6.643 37.410 1.00 10.54 C ATOM 506 OE1 GLN A 318 2.748 5.895 37.734 1.00 33.43 O ATOM 507 NE2 GLN A 318 3.677 7.939 37.703 1.00 32.33 N ATOM 0 H GLN A 318 6.430 3.947 37.187 1.00 52.14 H new ATOM 0 HA GLN A 318 7.432 6.057 35.642 1.00 5.40 H new ATOM 0 HB2 GLN A 318 6.114 6.035 38.384 1.00 15.24 H new ATOM 0 HB3 GLN A 318 6.343 7.470 37.405 1.00 15.24 H new ATOM 0 HG2 GLN A 318 4.893 6.573 35.656 1.00 33.33 H new ATOM 0 HG3 GLN A 318 4.758 5.043 36.499 1.00 33.33 H new ATOM 0 HE21 GLN A 318 4.462 8.523 37.415 1.00 32.33 H new ATOM 0 HE22 GLN A 318 2.897 8.350 38.216 1.00 32.33 H new ATOM 516 N ASP A 319 9.087 5.437 38.392 1.00 54.30 N ATOM 517 CA ASP A 319 10.300 5.755 39.136 1.00 14.24 C ATOM 518 C ASP A 319 11.533 5.620 38.249 1.00 40.20 C ATOM 519 O ASP A 319 12.451 6.437 38.317 1.00 51.14 O ATOM 520 CB ASP A 319 10.430 4.840 40.355 1.00 2.21 C ATOM 521 CG ASP A 319 10.802 5.601 41.613 1.00 75.31 C ATOM 522 OD1 ASP A 319 11.725 6.440 41.549 1.00 73.43 O ATOM 523 OD2 ASP A 319 10.168 5.358 42.661 1.00 25.43 O ATOM 0 H ASP A 319 8.597 4.604 38.720 1.00 54.30 H new ATOM 0 HA ASP A 319 10.230 6.789 39.473 1.00 14.24 H new ATOM 0 HB2 ASP A 319 9.487 4.317 40.516 1.00 2.21 H new ATOM 0 HB3 ASP A 319 11.186 4.080 40.156 1.00 2.21 H new ATOM 528 N ALA A 320 11.547 4.583 37.418 1.00 23.23 N ATOM 529 CA ALA A 320 12.667 4.341 36.517 1.00 2.30 C ATOM 530 C ALA A 320 12.802 5.465 35.496 1.00 41.55 C ATOM 531 O ALA A 320 13.911 5.827 35.100 1.00 54.32 O ATOM 532 CB ALA A 320 12.499 3.003 35.813 1.00 53.12 C ATOM 0 H ALA A 320 10.795 3.897 37.350 1.00 23.23 H new ATOM 0 HA ALA A 320 13.580 4.314 37.111 1.00 2.30 H new ATOM 0 HB1 ALA A 320 13.343 2.836 35.143 1.00 53.12 H new ATOM 0 HB2 ALA A 320 12.460 2.204 36.554 1.00 53.12 H new ATOM 0 HB3 ALA A 320 11.574 3.009 35.237 1.00 53.12 H new ATOM 538 N ILE A 321 11.668 6.013 35.072 1.00 11.23 N ATOM 539 CA ILE A 321 11.661 7.096 34.097 1.00 13.50 C ATOM 540 C ILE A 321 12.155 8.398 34.718 1.00 43.41 C ATOM 541 O ILE A 321 12.867 9.172 34.078 1.00 41.32 O ATOM 542 CB ILE A 321 10.252 7.321 33.515 1.00 24.22 C ATOM 543 CG1 ILE A 321 9.682 6.005 32.981 1.00 11.33 C ATOM 544 CG2 ILE A 321 10.295 8.371 32.415 1.00 12.25 C ATOM 545 CD1 ILE A 321 10.585 5.316 31.983 1.00 42.14 C ATOM 0 H ILE A 321 10.742 5.724 35.389 1.00 11.23 H new ATOM 0 HA ILE A 321 12.335 6.801 33.293 1.00 13.50 H new ATOM 0 HB ILE A 321 9.599 7.682 34.310 1.00 24.22 H new ATOM 0 HG12 ILE A 321 9.499 5.332 33.818 1.00 11.33 H new ATOM 0 HG13 ILE A 321 8.718 6.200 32.512 1.00 11.33 H new ATOM 0 HG21 ILE A 321 9.292 8.519 32.014 1.00 12.25 H new ATOM 0 HG22 ILE A 321 10.665 9.311 32.824 1.00 12.25 H new ATOM 0 HG23 ILE A 321 10.959 8.036 31.618 1.00 12.25 H new ATOM 0 HD11 ILE A 321 10.117 4.390 31.647 1.00 42.14 H new ATOM 0 HD12 ILE A 321 10.748 5.971 31.127 1.00 42.14 H new ATOM 0 HD13 ILE A 321 11.542 5.089 32.454 1.00 42.14 H new ATOM 557 N SER A 322 11.775 8.633 35.970 1.00 74.14 N ATOM 558 CA SER A 322 12.178 9.842 36.677 1.00 13.44 C ATOM 559 C SER A 322 13.691 9.882 36.868 1.00 70.35 C ATOM 560 O SER A 322 14.299 10.952 36.887 1.00 51.21 O ATOM 561 CB SER A 322 11.479 9.920 38.036 1.00 4.24 C ATOM 562 OG SER A 322 11.133 11.257 38.356 1.00 25.32 O ATOM 0 H SER A 322 11.188 8.001 36.515 1.00 74.14 H new ATOM 0 HA SER A 322 11.883 10.701 36.074 1.00 13.44 H new ATOM 0 HB2 SER A 322 10.581 9.302 38.023 1.00 4.24 H new ATOM 0 HB3 SER A 322 12.133 9.515 38.809 1.00 4.24 H new ATOM 0 HG SER A 322 10.686 11.280 39.228 1.00 25.32 H new ATOM 568 N LYS A 323 14.294 8.706 37.008 1.00 50.02 N ATOM 569 CA LYS A 323 15.736 8.603 37.195 1.00 22.23 C ATOM 570 C LYS A 323 16.457 8.542 35.852 1.00 14.12 C ATOM 571 O LYS A 323 17.591 9.002 35.725 1.00 61.43 O ATOM 572 CB LYS A 323 16.076 7.362 38.025 1.00 51.42 C ATOM 573 CG LYS A 323 15.596 6.063 37.401 1.00 51.40 C ATOM 574 CD LYS A 323 15.945 4.866 38.269 1.00 74.22 C ATOM 575 CE LYS A 323 17.448 4.737 38.463 1.00 14.12 C ATOM 576 NZ LYS A 323 17.931 3.362 38.158 1.00 53.03 N ATOM 0 H LYS A 323 13.806 7.811 36.995 1.00 50.02 H new ATOM 0 HA LYS A 323 16.072 9.493 37.727 1.00 22.23 H new ATOM 0 HB2 LYS A 323 17.156 7.312 38.163 1.00 51.42 H new ATOM 0 HB3 LYS A 323 15.633 7.465 39.016 1.00 51.42 H new ATOM 0 HG2 LYS A 323 14.517 6.105 37.255 1.00 51.40 H new ATOM 0 HG3 LYS A 323 16.047 5.943 36.416 1.00 51.40 H new ATOM 0 HD2 LYS A 323 15.459 4.965 39.240 1.00 74.22 H new ATOM 0 HD3 LYS A 323 15.557 3.957 37.810 1.00 74.22 H new ATOM 0 HE2 LYS A 323 17.960 5.453 37.820 1.00 14.12 H new ATOM 0 HE3 LYS A 323 17.705 4.992 39.491 1.00 14.12 H new ATOM 0 HZ1 LYS A 323 18.960 3.315 38.302 1.00 53.03 H new ATOM 0 HZ2 LYS A 323 17.462 2.681 38.789 1.00 53.03 H new ATOM 0 HZ3 LYS A 323 17.709 3.127 37.169 1.00 53.03 H new ATOM 590 N MET A 324 15.789 7.974 34.853 1.00 25.52 N ATOM 591 CA MET A 324 16.366 7.856 33.519 1.00 62.11 C ATOM 592 C MET A 324 16.409 9.213 32.824 1.00 61.13 C ATOM 593 O MET A 324 15.825 10.185 33.302 1.00 34.15 O ATOM 594 CB MET A 324 15.561 6.864 32.678 1.00 73.04 C ATOM 595 CG MET A 324 16.015 5.422 32.837 1.00 45.32 C ATOM 596 SD MET A 324 17.328 4.977 31.684 1.00 25.10 S ATOM 597 CE MET A 324 18.768 5.115 32.741 1.00 41.33 C ATOM 0 H MET A 324 14.849 7.589 34.942 1.00 25.52 H new ATOM 0 HA MET A 324 17.387 7.488 33.623 1.00 62.11 H new ATOM 0 HB2 MET A 324 14.509 6.937 32.953 1.00 73.04 H new ATOM 0 HB3 MET A 324 15.636 7.146 31.628 1.00 73.04 H new ATOM 0 HG2 MET A 324 16.364 5.265 33.858 1.00 45.32 H new ATOM 0 HG3 MET A 324 15.164 4.758 32.686 1.00 45.32 H new ATOM 0 HE1 MET A 324 19.570 4.492 32.346 1.00 41.33 H new ATOM 0 HE2 MET A 324 19.098 6.153 32.773 1.00 41.33 H new ATOM 0 HE3 MET A 324 18.513 4.784 33.748 1.00 41.33 H new ATOM 607 N ASP A 325 17.105 9.272 31.693 1.00 35.33 N ATOM 608 CA ASP A 325 17.223 10.510 30.932 1.00 71.21 C ATOM 609 C ASP A 325 15.884 10.896 30.311 1.00 11.24 C ATOM 610 O ASP A 325 14.982 10.072 30.157 1.00 4.03 O ATOM 611 CB ASP A 325 18.282 10.362 29.839 1.00 61.25 C ATOM 612 CG ASP A 325 19.654 10.818 30.296 1.00 54.44 C ATOM 613 OD1 ASP A 325 19.744 11.905 30.904 1.00 45.12 O ATOM 614 OD2 ASP A 325 20.636 10.090 30.044 1.00 23.52 O ATOM 0 H ASP A 325 17.596 8.477 31.284 1.00 35.33 H new ATOM 0 HA ASP A 325 17.527 11.301 31.617 1.00 71.21 H new ATOM 0 HB2 ASP A 325 18.334 9.319 29.527 1.00 61.25 H new ATOM 0 HB3 ASP A 325 17.982 10.941 28.966 1.00 61.25 H new ATOM 619 N PRO A 326 15.749 12.180 29.947 1.00 33.01 N ATOM 620 CA PRO A 326 14.523 12.705 29.338 1.00 0.12 C ATOM 621 C PRO A 326 14.307 12.179 27.923 1.00 2.03 C ATOM 622 O PRO A 326 13.195 11.800 27.553 1.00 45.11 O ATOM 623 CB PRO A 326 14.758 14.218 29.316 1.00 33.42 C ATOM 624 CG PRO A 326 16.240 14.371 29.303 1.00 35.12 C ATOM 625 CD PRO A 326 16.782 13.218 30.101 1.00 21.42 C ATOM 0 HA PRO A 326 13.633 12.406 29.891 1.00 0.12 H new ATOM 0 HB2 PRO A 326 14.305 14.676 28.437 1.00 33.42 H new ATOM 0 HB3 PRO A 326 14.318 14.700 30.189 1.00 33.42 H new ATOM 0 HG2 PRO A 326 16.625 14.355 28.283 1.00 35.12 H new ATOM 0 HG3 PRO A 326 16.538 15.323 29.741 1.00 35.12 H new ATOM 0 HD2 PRO A 326 17.747 12.884 29.720 1.00 21.42 H new ATOM 0 HD3 PRO A 326 16.928 13.487 31.147 1.00 21.42 H new ATOM 633 N THR A 327 15.378 12.158 27.135 1.00 34.50 N ATOM 634 CA THR A 327 15.305 11.678 25.761 1.00 40.45 C ATOM 635 C THR A 327 14.997 10.186 25.714 1.00 54.31 C ATOM 636 O THR A 327 14.202 9.732 24.890 1.00 2.41 O ATOM 637 CB THR A 327 16.620 11.943 25.003 1.00 11.12 C ATOM 638 OG1 THR A 327 17.390 12.936 25.690 1.00 14.31 O ATOM 639 CG2 THR A 327 16.342 12.404 23.581 1.00 54.45 C ATOM 0 H THR A 327 16.305 12.468 27.425 1.00 34.50 H new ATOM 0 HA THR A 327 14.497 12.228 25.277 1.00 40.45 H new ATOM 0 HB THR A 327 17.184 11.011 24.962 1.00 11.12 H new ATOM 0 HG1 THR A 327 18.225 13.097 25.203 1.00 14.31 H new ATOM 0 HG21 THR A 327 17.286 12.585 23.066 1.00 54.45 H new ATOM 0 HG22 THR A 327 15.782 11.633 23.052 1.00 54.45 H new ATOM 0 HG23 THR A 327 15.759 13.325 23.604 1.00 54.45 H new ATOM 647 N ASP A 328 15.629 9.428 26.603 1.00 13.31 N ATOM 648 CA ASP A 328 15.420 7.986 26.664 1.00 1.35 C ATOM 649 C ASP A 328 13.999 7.662 27.114 1.00 71.52 C ATOM 650 O ASP A 328 13.381 6.720 26.618 1.00 33.02 O ATOM 651 CB ASP A 328 16.429 7.344 27.617 1.00 20.35 C ATOM 652 CG ASP A 328 17.714 6.945 26.918 1.00 53.31 C ATOM 653 OD1 ASP A 328 18.629 7.791 26.830 1.00 32.13 O ATOM 654 OD2 ASP A 328 17.804 5.788 26.459 1.00 64.22 O ATOM 0 H ASP A 328 16.290 9.788 27.291 1.00 13.31 H new ATOM 0 HA ASP A 328 15.567 7.579 25.664 1.00 1.35 H new ATOM 0 HB2 ASP A 328 16.659 8.042 28.422 1.00 20.35 H new ATOM 0 HB3 ASP A 328 15.980 6.463 28.077 1.00 20.35 H new ATOM 659 N ALA A 329 13.488 8.447 28.056 1.00 33.12 N ATOM 660 CA ALA A 329 12.140 8.243 28.572 1.00 55.53 C ATOM 661 C ALA A 329 11.094 8.500 27.492 1.00 42.54 C ATOM 662 O ALA A 329 10.118 7.760 27.368 1.00 23.14 O ATOM 663 CB ALA A 329 11.892 9.144 29.773 1.00 24.20 C ATOM 0 H ALA A 329 13.987 9.230 28.478 1.00 33.12 H new ATOM 0 HA ALA A 329 12.052 7.203 28.887 1.00 55.53 H new ATOM 0 HB1 ALA A 329 10.882 8.981 30.148 1.00 24.20 H new ATOM 0 HB2 ALA A 329 12.612 8.911 30.557 1.00 24.20 H new ATOM 0 HB3 ALA A 329 12.005 10.186 29.475 1.00 24.20 H new ATOM 669 N LYS A 330 11.304 9.555 26.711 1.00 52.10 N ATOM 670 CA LYS A 330 10.380 9.911 25.640 1.00 23.51 C ATOM 671 C LYS A 330 10.305 8.801 24.596 1.00 12.11 C ATOM 672 O LYS A 330 9.241 8.534 24.036 1.00 45.24 O ATOM 673 CB LYS A 330 10.815 11.220 24.978 1.00 73.12 C ATOM 674 CG LYS A 330 9.838 11.724 23.929 1.00 3.54 C ATOM 675 CD LYS A 330 10.293 13.046 23.334 1.00 2.41 C ATOM 676 CE LYS A 330 9.666 14.228 24.057 1.00 0.52 C ATOM 677 NZ LYS A 330 8.796 15.032 23.155 1.00 14.21 N ATOM 0 H LYS A 330 12.106 10.179 26.800 1.00 52.10 H new ATOM 0 HA LYS A 330 9.390 10.043 26.076 1.00 23.51 H new ATOM 0 HB2 LYS A 330 10.936 11.983 25.746 1.00 73.12 H new ATOM 0 HB3 LYS A 330 11.791 11.076 24.515 1.00 73.12 H new ATOM 0 HG2 LYS A 330 9.739 10.982 23.137 1.00 3.54 H new ATOM 0 HG3 LYS A 330 8.852 11.846 24.377 1.00 3.54 H new ATOM 0 HD2 LYS A 330 11.379 13.117 23.392 1.00 2.41 H new ATOM 0 HD3 LYS A 330 10.027 13.082 22.278 1.00 2.41 H new ATOM 0 HE2 LYS A 330 9.079 13.867 24.901 1.00 0.52 H new ATOM 0 HE3 LYS A 330 10.453 14.863 24.464 1.00 0.52 H new ATOM 0 HZ1 LYS A 330 8.388 15.828 23.685 1.00 14.21 H new ATOM 0 HZ2 LYS A 330 9.362 15.398 22.363 1.00 14.21 H new ATOM 0 HZ3 LYS A 330 8.030 14.433 22.786 1.00 14.21 H new ATOM 691 N TYR A 331 11.438 8.157 24.341 1.00 43.32 N ATOM 692 CA TYR A 331 11.500 7.077 23.363 1.00 3.14 C ATOM 693 C TYR A 331 10.740 5.850 23.858 1.00 0.41 C ATOM 694 O TYR A 331 9.985 5.229 23.109 1.00 2.31 O ATOM 695 CB TYR A 331 12.956 6.706 23.074 1.00 53.34 C ATOM 696 CG TYR A 331 13.113 5.379 22.366 1.00 1.24 C ATOM 697 CD1 TYR A 331 12.601 5.185 21.090 1.00 61.34 C ATOM 698 CD2 TYR A 331 13.775 4.320 22.975 1.00 61.20 C ATOM 699 CE1 TYR A 331 12.742 3.974 20.440 1.00 30.42 C ATOM 700 CE2 TYR A 331 13.922 3.106 22.333 1.00 61.44 C ATOM 701 CZ TYR A 331 13.403 2.937 21.066 1.00 44.34 C ATOM 702 OH TYR A 331 13.547 1.730 20.422 1.00 61.24 O ATOM 0 H TYR A 331 12.326 8.364 24.798 1.00 43.32 H new ATOM 0 HA TYR A 331 11.031 7.426 22.443 1.00 3.14 H new ATOM 0 HB2 TYR A 331 13.408 7.489 22.465 1.00 53.34 H new ATOM 0 HB3 TYR A 331 13.508 6.675 24.014 1.00 53.34 H new ATOM 0 HD1 TYR A 331 12.084 5.995 20.597 1.00 61.34 H new ATOM 0 HD2 TYR A 331 14.182 4.448 23.967 1.00 61.20 H new ATOM 0 HE1 TYR A 331 12.337 3.840 19.448 1.00 30.42 H new ATOM 0 HE2 TYR A 331 14.440 2.293 22.820 1.00 61.44 H new ATOM 0 HH TYR A 331 14.037 1.108 20.999 1.00 61.24 H new ATOM 712 N HIS A 332 10.945 5.507 25.126 1.00 55.10 N ATOM 713 CA HIS A 332 10.278 4.355 25.723 1.00 10.32 C ATOM 714 C HIS A 332 8.769 4.572 25.784 1.00 10.22 C ATOM 715 O HIS A 332 7.990 3.675 25.465 1.00 61.50 O ATOM 716 CB HIS A 332 10.825 4.094 27.127 1.00 14.50 C ATOM 717 CG HIS A 332 9.959 3.190 27.948 1.00 34.34 C ATOM 718 ND1 HIS A 332 9.444 3.551 29.175 1.00 35.25 N ATOM 719 CD2 HIS A 332 9.516 1.933 27.712 1.00 62.44 C ATOM 720 CE1 HIS A 332 8.723 2.554 29.659 1.00 42.44 C ATOM 721 NE2 HIS A 332 8.751 1.560 28.789 1.00 12.52 N ATOM 0 H HIS A 332 11.567 6.010 25.759 1.00 55.10 H new ATOM 0 HA HIS A 332 10.477 3.486 25.096 1.00 10.32 H new ATOM 0 HB2 HIS A 332 11.819 3.655 27.045 1.00 14.50 H new ATOM 0 HB3 HIS A 332 10.938 5.045 27.647 1.00 14.50 H new ATOM 0 HD2 HIS A 332 9.726 1.334 26.838 1.00 62.44 H new ATOM 0 HE1 HIS A 332 8.200 2.552 30.604 1.00 42.44 H new ATOM 0 HE2 HIS A 332 8.281 0.662 28.900 1.00 12.52 H new ATOM 729 N MET A 333 8.364 5.769 26.197 1.00 62.12 N ATOM 730 CA MET A 333 6.948 6.103 26.299 1.00 24.01 C ATOM 731 C MET A 333 6.288 6.099 24.924 1.00 61.30 C ATOM 732 O MET A 333 5.160 5.632 24.770 1.00 52.24 O ATOM 733 CB MET A 333 6.772 7.472 26.958 1.00 12.32 C ATOM 734 CG MET A 333 7.050 7.468 28.452 1.00 24.15 C ATOM 735 SD MET A 333 6.829 9.091 29.205 1.00 1.41 S ATOM 736 CE MET A 333 7.562 8.820 30.817 1.00 40.23 C ATOM 0 H MET A 333 8.996 6.523 26.466 1.00 62.12 H new ATOM 0 HA MET A 333 6.465 5.346 26.916 1.00 24.01 H new ATOM 0 HB2 MET A 333 7.438 8.187 26.475 1.00 12.32 H new ATOM 0 HB3 MET A 333 5.753 7.820 26.787 1.00 12.32 H new ATOM 0 HG2 MET A 333 6.387 6.753 28.939 1.00 24.15 H new ATOM 0 HG3 MET A 333 8.070 7.127 28.627 1.00 24.15 H new ATOM 0 HE1 MET A 333 6.790 8.505 31.519 1.00 40.23 H new ATOM 0 HE2 MET A 333 8.325 8.045 30.744 1.00 40.23 H new ATOM 0 HE3 MET A 333 8.017 9.745 31.170 1.00 40.23 H new ATOM 746 N GLN A 334 6.999 6.621 23.930 1.00 54.14 N ATOM 747 CA GLN A 334 6.480 6.678 22.568 1.00 33.41 C ATOM 748 C GLN A 334 6.288 5.275 22.000 1.00 45.32 C ATOM 749 O GLN A 334 5.332 5.016 21.269 1.00 1.32 O ATOM 750 CB GLN A 334 7.425 7.479 21.672 1.00 5.32 C ATOM 751 CG GLN A 334 7.193 7.255 20.187 1.00 74.11 C ATOM 752 CD GLN A 334 5.806 7.677 19.743 1.00 32.12 C ATOM 753 OE1 GLN A 334 5.060 6.744 19.164 1.00 41.31 O flip ATOM 754 NE2 GLN A 334 5.409 8.829 19.919 1.00 34.41 N flip ATOM 0 H GLN A 334 7.935 7.010 24.042 1.00 54.14 H new ATOM 0 HA GLN A 334 5.510 7.175 22.596 1.00 33.41 H new ATOM 0 HB2 GLN A 334 7.309 8.540 21.893 1.00 5.32 H new ATOM 0 HB3 GLN A 334 8.454 7.213 21.914 1.00 5.32 H new ATOM 0 HG2 GLN A 334 7.938 7.812 19.619 1.00 74.11 H new ATOM 0 HG3 GLN A 334 7.339 6.200 19.955 1.00 74.11 H new ATOM 0 HE21 GLN A 334 6.016 9.515 20.369 1.00 34.41 H new ATOM 0 HE22 GLN A 334 4.473 9.098 19.615 1.00 34.41 H new ATOM 763 N ARG A 335 7.204 4.374 22.340 1.00 45.43 N ATOM 764 CA ARG A 335 7.137 2.999 21.862 1.00 63.32 C ATOM 765 C ARG A 335 5.995 2.244 22.536 1.00 52.35 C ATOM 766 O ARG A 335 5.277 1.479 21.890 1.00 24.01 O ATOM 767 CB ARG A 335 8.462 2.280 22.124 1.00 30.13 C ATOM 768 CG ARG A 335 9.588 2.724 21.205 1.00 3.04 C ATOM 769 CD ARG A 335 9.221 2.534 19.742 1.00 41.10 C ATOM 770 NE ARG A 335 10.403 2.445 18.888 1.00 13.23 N ATOM 771 CZ ARG A 335 10.382 2.668 17.579 1.00 73.42 C ATOM 772 NH1 ARG A 335 9.246 2.991 16.976 1.00 31.11 N ATOM 773 NH2 ARG A 335 11.499 2.567 16.870 1.00 53.34 N ATOM 0 H ARG A 335 8.001 4.572 22.945 1.00 45.43 H new ATOM 0 HA ARG A 335 6.950 3.023 20.788 1.00 63.32 H new ATOM 0 HB2 ARG A 335 8.760 2.451 23.158 1.00 30.13 H new ATOM 0 HB3 ARG A 335 8.312 1.207 22.009 1.00 30.13 H new ATOM 0 HG2 ARG A 335 9.818 3.773 21.390 1.00 3.04 H new ATOM 0 HG3 ARG A 335 10.490 2.155 21.432 1.00 3.04 H new ATOM 0 HD2 ARG A 335 8.626 1.628 19.632 1.00 41.10 H new ATOM 0 HD3 ARG A 335 8.598 3.366 19.413 1.00 41.10 H new ATOM 0 HE ARG A 335 11.293 2.198 19.321 1.00 13.23 H new ATOM 0 HH11 ARG A 335 8.385 3.069 17.518 1.00 31.11 H new ATOM 0 HH12 ARG A 335 9.233 3.162 15.970 1.00 31.11 H new ATOM 0 HH21 ARG A 335 12.374 2.318 17.330 1.00 53.34 H new ATOM 0 HH22 ARG A 335 11.482 2.738 15.865 1.00 53.34 H new ATOM 787 N CYS A 336 5.832 2.465 23.835 1.00 4.12 N ATOM 788 CA CYS A 336 4.778 1.805 24.597 1.00 51.10 C ATOM 789 C CYS A 336 3.400 2.232 24.101 1.00 63.23 C ATOM 790 O CYS A 336 2.476 1.421 24.031 1.00 65.35 O ATOM 791 CB CYS A 336 4.919 2.126 26.086 1.00 72.52 C ATOM 792 SG CYS A 336 6.055 1.033 26.972 1.00 43.34 S ATOM 0 H CYS A 336 6.416 3.096 24.383 1.00 4.12 H new ATOM 0 HA CYS A 336 4.879 0.729 24.453 1.00 51.10 H new ATOM 0 HB2 CYS A 336 5.263 3.155 26.194 1.00 72.52 H new ATOM 0 HB3 CYS A 336 3.936 2.068 26.554 1.00 72.52 H new ATOM 0 HG CYS A 336 6.892 1.747 27.665 1.00 43.34 H new ATOM 798 N ILE A 337 3.270 3.509 23.759 1.00 13.23 N ATOM 799 CA ILE A 337 2.005 4.043 23.270 1.00 13.33 C ATOM 800 C ILE A 337 1.644 3.447 21.914 1.00 51.11 C ATOM 801 O ILE A 337 0.503 3.045 21.685 1.00 50.23 O ATOM 802 CB ILE A 337 2.051 5.578 23.148 1.00 21.21 C ATOM 803 CG1 ILE A 337 2.294 6.213 24.519 1.00 52.34 C ATOM 804 CG2 ILE A 337 0.759 6.100 22.537 1.00 21.25 C ATOM 805 CD1 ILE A 337 3.010 7.544 24.449 1.00 23.34 C ATOM 0 H ILE A 337 4.025 4.193 23.811 1.00 13.23 H new ATOM 0 HA ILE A 337 1.243 3.767 24.000 1.00 13.33 H new ATOM 0 HB ILE A 337 2.876 5.851 22.491 1.00 21.21 H new ATOM 0 HG12 ILE A 337 1.337 6.350 25.022 1.00 52.34 H new ATOM 0 HG13 ILE A 337 2.879 5.526 25.130 1.00 52.34 H new ATOM 0 HG21 ILE A 337 0.807 7.186 22.457 1.00 21.25 H new ATOM 0 HG22 ILE A 337 0.626 5.669 21.545 1.00 21.25 H new ATOM 0 HG23 ILE A 337 -0.082 5.819 23.171 1.00 21.25 H new ATOM 0 HD11 ILE A 337 3.149 7.936 25.457 1.00 23.34 H new ATOM 0 HD12 ILE A 337 3.982 7.410 23.975 1.00 23.34 H new ATOM 0 HD13 ILE A 337 2.416 8.247 23.865 1.00 23.34 H new ATOM 817 N ASP A 338 2.624 3.391 21.019 1.00 51.51 N ATOM 818 CA ASP A 338 2.411 2.841 19.685 1.00 1.42 C ATOM 819 C ASP A 338 2.165 1.337 19.751 1.00 44.23 C ATOM 820 O ASP A 338 1.481 0.772 18.898 1.00 40.34 O ATOM 821 CB ASP A 338 3.616 3.135 18.791 1.00 44.33 C ATOM 822 CG ASP A 338 3.494 4.465 18.073 1.00 3.34 C ATOM 823 OD1 ASP A 338 2.674 5.301 18.508 1.00 50.12 O ATOM 824 OD2 ASP A 338 4.220 4.671 17.078 1.00 33.11 O ATOM 0 H ASP A 338 3.574 3.720 21.193 1.00 51.51 H new ATOM 0 HA ASP A 338 1.528 3.317 19.259 1.00 1.42 H new ATOM 0 HB2 ASP A 338 4.523 3.134 19.396 1.00 44.33 H new ATOM 0 HB3 ASP A 338 3.723 2.337 18.056 1.00 44.33 H new ATOM 829 N SER A 339 2.729 0.694 20.768 1.00 3.33 N ATOM 830 CA SER A 339 2.576 -0.745 20.942 1.00 34.35 C ATOM 831 C SER A 339 1.497 -1.055 21.976 1.00 74.44 C ATOM 832 O SER A 339 1.287 -2.210 22.344 1.00 63.44 O ATOM 833 CB SER A 339 3.903 -1.373 21.371 1.00 63.12 C ATOM 834 OG SER A 339 3.980 -1.492 22.781 1.00 72.12 O ATOM 0 H SER A 339 3.296 1.147 21.484 1.00 3.33 H new ATOM 0 HA SER A 339 2.273 -1.171 19.986 1.00 34.35 H new ATOM 0 HB2 SER A 339 4.008 -2.357 20.914 1.00 63.12 H new ATOM 0 HB3 SER A 339 4.731 -0.764 21.009 1.00 63.12 H new ATOM 0 HG SER A 339 4.916 -1.427 23.064 1.00 72.12 H new ATOM 840 N GLY A 340 0.814 -0.013 22.440 1.00 32.22 N ATOM 841 CA GLY A 340 -0.235 -0.194 23.427 1.00 53.25 C ATOM 842 C GLY A 340 0.218 -1.026 24.610 1.00 43.33 C ATOM 843 O GLY A 340 -0.588 -1.708 25.244 1.00 65.22 O ATOM 0 H GLY A 340 0.968 0.953 22.150 1.00 32.22 H new ATOM 0 HA2 GLY A 340 -0.569 0.782 23.780 1.00 53.25 H new ATOM 0 HA3 GLY A 340 -1.093 -0.674 22.957 1.00 53.25 H new