USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=11 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 324 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 332 HIS : no HE2:sc= -0.737 X(o=-0.74,f=-1.2) USER MOD Set 2.1: A 308 CYS SG : rot -33:sc= -1.39 USER MOD Set 2.2: A 316 MET CE :methyl -171:sc= -0.658 (180deg=-0.064) USER MOD Single : A 298 TYR OH : rot 22:sc= 0.467 USER MOD Single : A 300 SER OG : rot -50:sc= 0.631 USER MOD Single : A 306 GLN : amide:sc= -0.182 K(o=-0.18,f=-3.8!) 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= -0.0488 X(o=-0.049,f=0) USER MOD Single : A 318 GLN : amide:sc= 0 K(o=0,f=-0.92) 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 327 THR OG1 : rot 180:sc= 0.0756 USER MOD Single : A 330 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 331 TYR OH : rot 180:sc= -0.119 USER MOD Single : A 333 MET CE :methyl 154:sc= -0.275 (180deg=-0.918) USER MOD Single : A 334 GLN : amide:sc= -0.647 X(o=-0.65,f=-0.41) USER MOD Single : A 336 CYS SG : rot 72:sc= 0.852 USER MOD Single : A 339 SER OG : rot -91:sc= 0.21 USER MOD ----------------------------------------------------------------- ATOM 77 N LEU A 292 12.787 14.385 22.818 1.00 2.15 N ATOM 78 CA LEU A 292 13.272 13.143 23.411 1.00 41.22 C ATOM 79 C LEU A 292 14.080 12.336 22.399 1.00 13.42 C ATOM 80 O LEU A 292 13.680 12.192 21.244 1.00 53.42 O ATOM 81 CB LEU A 292 12.098 12.308 23.926 1.00 44.42 C ATOM 82 CG LEU A 292 11.351 12.875 25.133 1.00 34.23 C ATOM 83 CD1 LEU A 292 10.221 13.787 24.682 1.00 74.13 C ATOM 84 CD2 LEU A 292 10.814 11.748 26.004 1.00 15.53 C ATOM 0 HA LEU A 292 13.923 13.398 24.247 1.00 41.22 H new ATOM 0 HB2 LEU A 292 11.386 12.178 23.111 1.00 44.42 H new ATOM 0 HB3 LEU A 292 12.469 11.317 24.186 1.00 44.42 H new ATOM 0 HG LEU A 292 12.051 13.464 25.725 1.00 34.23 H new ATOM 0 HD11 LEU A 292 9.701 14.181 25.555 1.00 74.13 H new ATOM 0 HD12 LEU A 292 10.630 14.613 24.100 1.00 74.13 H new ATOM 0 HD13 LEU A 292 9.521 13.222 24.067 1.00 74.13 H new ATOM 0 HD21 LEU A 292 10.285 12.169 26.859 1.00 15.53 H new ATOM 0 HD22 LEU A 292 10.129 11.132 25.421 1.00 15.53 H new ATOM 0 HD23 LEU A 292 11.643 11.134 26.357 1.00 15.53 H new ATOM 96 N ASP A 293 15.216 11.811 22.842 1.00 65.41 N ATOM 97 CA ASP A 293 16.079 11.015 21.976 1.00 21.13 C ATOM 98 C ASP A 293 15.768 9.528 22.117 1.00 11.23 C ATOM 99 O ASP A 293 15.277 9.067 23.148 1.00 71.33 O ATOM 100 CB ASP A 293 17.549 11.275 22.308 1.00 65.42 C ATOM 101 CG ASP A 293 18.099 12.491 21.590 1.00 52.45 C ATOM 102 OD1 ASP A 293 17.327 13.448 21.367 1.00 3.24 O ATOM 103 OD2 ASP A 293 19.300 12.487 21.250 1.00 4.22 O ATOM 0 H ASP A 293 15.561 11.922 23.795 1.00 65.41 H new ATOM 0 HA ASP A 293 15.890 11.311 20.944 1.00 21.13 H new ATOM 0 HB2 ASP A 293 17.656 11.413 23.384 1.00 65.42 H new ATOM 0 HB3 ASP A 293 18.140 10.400 22.038 1.00 65.42 H new ATOM 108 N PRO A 294 16.059 8.759 21.057 1.00 14.25 N ATOM 109 CA PRO A 294 15.818 7.313 21.038 1.00 14.45 C ATOM 110 C PRO A 294 16.759 6.557 21.969 1.00 32.53 C ATOM 111 O PRO A 294 16.340 5.650 22.690 1.00 51.35 O ATOM 112 CB PRO A 294 16.083 6.929 19.581 1.00 62.41 C ATOM 113 CG PRO A 294 17.017 7.975 19.077 1.00 33.41 C ATOM 114 CD PRO A 294 16.646 9.242 19.796 1.00 15.02 C ATOM 0 HA PRO A 294 14.815 7.062 21.383 1.00 14.45 H new ATOM 0 HB2 PRO A 294 16.525 5.935 19.508 1.00 62.41 H new ATOM 0 HB3 PRO A 294 15.160 6.911 19.002 1.00 62.41 H new ATOM 0 HG2 PRO A 294 18.053 7.702 19.277 1.00 33.41 H new ATOM 0 HG3 PRO A 294 16.922 8.096 17.998 1.00 33.41 H new ATOM 0 HD2 PRO A 294 17.517 9.873 19.974 1.00 15.02 H new ATOM 0 HD3 PRO A 294 15.934 9.836 19.223 1.00 15.02 H new ATOM 122 N VAL A 295 18.033 6.934 21.950 1.00 41.40 N ATOM 123 CA VAL A 295 19.034 6.292 22.794 1.00 51.13 C ATOM 124 C VAL A 295 18.698 6.462 24.271 1.00 2.30 C ATOM 125 O VAL A 295 18.865 5.538 25.065 1.00 32.55 O ATOM 126 CB VAL A 295 20.440 6.862 22.529 1.00 22.22 C ATOM 127 CG1 VAL A 295 21.490 6.071 23.296 1.00 54.33 C ATOM 128 CG2 VAL A 295 20.743 6.860 21.038 1.00 4.55 C ATOM 0 H VAL A 295 18.397 7.681 21.359 1.00 41.40 H new ATOM 0 HA VAL A 295 19.027 5.231 22.543 1.00 51.13 H new ATOM 0 HB VAL A 295 20.468 7.893 22.881 1.00 22.22 H new ATOM 0 HG11 VAL A 295 22.477 6.488 23.097 1.00 54.33 H new ATOM 0 HG12 VAL A 295 21.281 6.129 24.364 1.00 54.33 H new ATOM 0 HG13 VAL A 295 21.465 5.029 22.977 1.00 54.33 H new ATOM 0 HG21 VAL A 295 21.740 7.266 20.869 1.00 4.55 H new ATOM 0 HG22 VAL A 295 20.698 5.839 20.659 1.00 4.55 H new ATOM 0 HG23 VAL A 295 20.008 7.474 20.517 1.00 4.55 H new ATOM 138 N GLU A 296 18.224 7.651 24.632 1.00 60.25 N ATOM 139 CA GLU A 296 17.865 7.942 26.015 1.00 61.34 C ATOM 140 C GLU A 296 16.748 7.018 26.493 1.00 43.23 C ATOM 141 O GLU A 296 16.812 6.465 27.591 1.00 63.25 O ATOM 142 CB GLU A 296 17.430 9.402 26.155 1.00 33.25 C ATOM 143 CG GLU A 296 17.462 9.911 27.587 1.00 55.03 C ATOM 144 CD GLU A 296 18.747 10.644 27.917 1.00 64.32 C ATOM 145 OE1 GLU A 296 18.922 11.783 27.437 1.00 52.03 O ATOM 146 OE2 GLU A 296 19.579 10.077 28.656 1.00 24.20 O ATOM 0 H GLU A 296 18.080 8.427 23.986 1.00 60.25 H new ATOM 0 HA GLU A 296 18.744 7.771 26.636 1.00 61.34 H new ATOM 0 HB2 GLU A 296 18.079 10.026 25.542 1.00 33.25 H new ATOM 0 HB3 GLU A 296 16.419 9.511 25.762 1.00 33.25 H new ATOM 0 HG2 GLU A 296 16.615 10.578 27.751 1.00 55.03 H new ATOM 0 HG3 GLU A 296 17.342 9.070 28.270 1.00 55.03 H new ATOM 153 N VAL A 297 15.725 6.857 25.660 1.00 34.02 N ATOM 154 CA VAL A 297 14.593 6.001 25.996 1.00 24.33 C ATOM 155 C VAL A 297 15.008 4.534 26.041 1.00 2.41 C ATOM 156 O VAL A 297 14.626 3.798 26.950 1.00 34.43 O ATOM 157 CB VAL A 297 13.444 6.167 24.985 1.00 34.00 C ATOM 158 CG1 VAL A 297 12.324 5.181 25.282 1.00 63.31 C ATOM 159 CG2 VAL A 297 12.924 7.596 25.000 1.00 13.53 C ATOM 0 H VAL A 297 15.657 7.308 24.748 1.00 34.02 H new ATOM 0 HA VAL A 297 14.246 6.308 26.982 1.00 24.33 H new ATOM 0 HB VAL A 297 13.828 5.954 23.987 1.00 34.00 H new ATOM 0 HG11 VAL A 297 11.521 5.313 24.557 1.00 63.31 H new ATOM 0 HG12 VAL A 297 12.708 4.163 25.216 1.00 63.31 H new ATOM 0 HG13 VAL A 297 11.939 5.359 26.286 1.00 63.31 H new ATOM 0 HG21 VAL A 297 12.112 7.695 24.279 1.00 13.53 H new ATOM 0 HG22 VAL A 297 12.556 7.839 25.997 1.00 13.53 H new ATOM 0 HG23 VAL A 297 13.731 8.279 24.734 1.00 13.53 H new ATOM 169 N TYR A 298 15.793 4.117 25.054 1.00 3.31 N ATOM 170 CA TYR A 298 16.259 2.738 24.979 1.00 23.32 C ATOM 171 C TYR A 298 17.080 2.372 26.212 1.00 14.05 C ATOM 172 O TYR A 298 16.880 1.317 26.813 1.00 33.12 O ATOM 173 CB TYR A 298 17.096 2.528 23.716 1.00 73.31 C ATOM 174 CG TYR A 298 17.072 1.105 23.204 1.00 44.33 C ATOM 175 CD1 TYR A 298 17.643 0.073 23.937 1.00 25.35 C ATOM 176 CD2 TYR A 298 16.480 0.794 21.986 1.00 24.00 C ATOM 177 CE1 TYR A 298 17.625 -1.228 23.473 1.00 22.43 C ATOM 178 CE2 TYR A 298 16.456 -0.504 21.515 1.00 62.32 C ATOM 179 CZ TYR A 298 17.030 -1.512 22.262 1.00 40.12 C ATOM 180 OH TYR A 298 17.009 -2.806 21.795 1.00 22.31 O ATOM 0 H TYR A 298 16.120 4.715 24.295 1.00 3.31 H new ATOM 0 HA TYR A 298 15.385 2.088 24.940 1.00 23.32 H new ATOM 0 HB2 TYR A 298 16.731 3.193 22.933 1.00 73.31 H new ATOM 0 HB3 TYR A 298 18.127 2.814 23.922 1.00 73.31 H new ATOM 0 HD1 TYR A 298 18.109 0.291 24.886 1.00 25.35 H new ATOM 0 HD2 TYR A 298 16.031 1.581 21.398 1.00 24.00 H new ATOM 0 HE1 TYR A 298 18.075 -2.018 24.056 1.00 22.43 H new ATOM 0 HE2 TYR A 298 15.990 -0.729 20.567 1.00 62.32 H new ATOM 0 HH TYR A 298 17.122 -3.426 22.545 1.00 22.31 H new ATOM 190 N GLU A 299 18.003 3.253 26.584 1.00 41.45 N ATOM 191 CA GLU A 299 18.854 3.024 27.745 1.00 22.30 C ATOM 192 C GLU A 299 18.066 3.197 29.040 1.00 32.01 C ATOM 193 O GLU A 299 18.466 2.702 30.094 1.00 51.22 O ATOM 194 CB GLU A 299 20.047 3.982 27.729 1.00 53.41 C ATOM 195 CG GLU A 299 20.989 3.762 26.558 1.00 62.33 C ATOM 196 CD GLU A 299 22.449 3.838 26.961 1.00 31.22 C ATOM 197 OE1 GLU A 299 22.750 4.504 27.974 1.00 33.53 O ATOM 198 OE2 GLU A 299 23.290 3.233 26.265 1.00 60.53 O ATOM 0 H GLU A 299 18.180 4.132 26.098 1.00 41.45 H new ATOM 0 HA GLU A 299 19.221 1.999 27.697 1.00 22.30 H new ATOM 0 HB2 GLU A 299 19.678 5.007 27.700 1.00 53.41 H new ATOM 0 HB3 GLU A 299 20.605 3.870 28.659 1.00 53.41 H new ATOM 0 HG2 GLU A 299 20.789 2.787 26.114 1.00 62.33 H new ATOM 0 HG3 GLU A 299 20.789 4.509 25.790 1.00 62.33 H new ATOM 205 N SER A 300 16.943 3.904 28.953 1.00 64.44 N ATOM 206 CA SER A 300 16.100 4.147 30.117 1.00 24.44 C ATOM 207 C SER A 300 14.997 3.098 30.218 1.00 62.41 C ATOM 208 O SER A 300 13.972 3.317 30.865 1.00 42.53 O ATOM 209 CB SER A 300 15.485 5.545 30.045 1.00 52.32 C ATOM 210 OG SER A 300 14.835 5.880 31.259 1.00 5.30 O ATOM 0 H SER A 300 16.596 4.318 28.088 1.00 64.44 H new ATOM 0 HA SER A 300 16.725 4.078 31.008 1.00 24.44 H new ATOM 0 HB2 SER A 300 16.263 6.277 29.832 1.00 52.32 H new ATOM 0 HB3 SER A 300 14.771 5.590 29.222 1.00 52.32 H new ATOM 0 HG SER A 300 14.238 5.149 31.523 1.00 5.30 H new ATOM 216 N LEU A 301 15.214 1.956 29.574 1.00 44.55 N ATOM 217 CA LEU A 301 14.239 0.871 29.589 1.00 4.42 C ATOM 218 C LEU A 301 14.829 -0.381 30.230 1.00 73.00 C ATOM 219 O LEU A 301 16.045 -0.564 30.290 1.00 12.22 O ATOM 220 CB LEU A 301 13.772 0.559 28.167 1.00 61.34 C ATOM 221 CG LEU A 301 12.375 1.057 27.794 1.00 45.30 C ATOM 222 CD1 LEU A 301 12.220 2.527 28.153 1.00 31.12 C ATOM 223 CD2 LEU A 301 12.108 0.838 26.312 1.00 25.50 C ATOM 0 H LEU A 301 16.057 1.758 29.035 1.00 44.55 H new ATOM 0 HA LEU A 301 13.383 1.192 30.183 1.00 4.42 H new ATOM 0 HB2 LEU A 301 14.488 0.991 27.468 1.00 61.34 H new ATOM 0 HB3 LEU A 301 13.800 -0.521 28.026 1.00 61.34 H new ATOM 0 HG LEU A 301 11.642 0.485 28.363 1.00 45.30 H new ATOM 0 HD11 LEU A 301 11.220 2.865 27.881 1.00 31.12 H new ATOM 0 HD12 LEU A 301 12.367 2.657 29.225 1.00 31.12 H new ATOM 0 HD13 LEU A 301 12.961 3.114 27.611 1.00 31.12 H new ATOM 0 HD21 LEU A 301 11.109 1.198 26.065 1.00 25.50 H new ATOM 0 HD22 LEU A 301 12.846 1.384 25.725 1.00 25.50 H new ATOM 0 HD23 LEU A 301 12.177 -0.225 26.083 1.00 25.50 H new ATOM 235 N PRO A 302 13.948 -1.267 30.719 1.00 52.53 N ATOM 236 CA PRO A 302 14.358 -2.519 31.361 1.00 14.22 C ATOM 237 C PRO A 302 14.953 -3.511 30.369 1.00 64.52 C ATOM 238 O PRO A 302 14.644 -3.474 29.178 1.00 2.55 O ATOM 239 CB PRO A 302 13.051 -3.063 31.943 1.00 74.31 C ATOM 240 CG PRO A 302 11.981 -2.470 31.092 1.00 22.03 C ATOM 241 CD PRO A 302 12.484 -1.114 30.681 1.00 14.43 C ATOM 0 HA PRO A 302 15.138 -2.359 32.105 1.00 14.22 H new ATOM 0 HB2 PRO A 302 13.026 -4.152 31.909 1.00 74.31 H new ATOM 0 HB3 PRO A 302 12.932 -2.774 32.987 1.00 74.31 H new ATOM 0 HG2 PRO A 302 11.785 -3.094 30.220 1.00 22.03 H new ATOM 0 HG3 PRO A 302 11.044 -2.388 31.643 1.00 22.03 H new ATOM 0 HD2 PRO A 302 12.134 -0.841 29.685 1.00 14.43 H new ATOM 0 HD3 PRO A 302 12.144 -0.335 31.364 1.00 14.43 H new ATOM 249 N GLU A 303 15.809 -4.399 30.867 1.00 14.24 N ATOM 250 CA GLU A 303 16.447 -5.401 30.023 1.00 63.32 C ATOM 251 C GLU A 303 15.424 -6.085 29.121 1.00 73.10 C ATOM 252 O GLU A 303 15.729 -6.454 27.987 1.00 11.44 O ATOM 253 CB GLU A 303 17.163 -6.445 30.883 1.00 13.35 C ATOM 254 CG GLU A 303 18.304 -5.874 31.709 1.00 74.10 C ATOM 255 CD GLU A 303 18.720 -6.792 32.842 1.00 71.01 C ATOM 256 OE1 GLU A 303 18.011 -7.790 33.089 1.00 41.12 O ATOM 257 OE2 GLU A 303 19.755 -6.512 33.482 1.00 44.14 O ATOM 0 H GLU A 303 16.076 -4.444 31.850 1.00 14.24 H new ATOM 0 HA GLU A 303 17.179 -4.895 29.394 1.00 63.32 H new ATOM 0 HB2 GLU A 303 16.439 -6.911 31.552 1.00 13.35 H new ATOM 0 HB3 GLU A 303 17.552 -7.232 30.236 1.00 13.35 H new ATOM 0 HG2 GLU A 303 19.161 -5.692 31.061 1.00 74.10 H new ATOM 0 HG3 GLU A 303 18.004 -4.910 32.119 1.00 74.10 H new ATOM 264 N GLU A 304 14.209 -6.251 29.634 1.00 33.14 N ATOM 265 CA GLU A 304 13.141 -6.892 28.876 1.00 53.20 C ATOM 266 C GLU A 304 12.794 -6.079 27.631 1.00 23.54 C ATOM 267 O GLU A 304 12.629 -6.631 26.542 1.00 10.34 O ATOM 268 CB GLU A 304 11.896 -7.063 29.750 1.00 43.44 C ATOM 269 CG GLU A 304 11.903 -8.338 30.575 1.00 13.05 C ATOM 270 CD GLU A 304 10.529 -8.972 30.681 1.00 43.13 C ATOM 271 OE1 GLU A 304 9.731 -8.521 31.528 1.00 34.53 O ATOM 272 OE2 GLU A 304 10.253 -9.919 29.914 1.00 4.24 O ATOM 0 H GLU A 304 13.940 -5.951 30.571 1.00 33.14 H new ATOM 0 HA GLU A 304 13.493 -7.875 28.561 1.00 53.20 H new ATOM 0 HB2 GLU A 304 11.812 -6.207 30.420 1.00 43.44 H new ATOM 0 HB3 GLU A 304 11.011 -7.057 29.113 1.00 43.44 H new ATOM 0 HG2 GLU A 304 12.595 -9.052 30.128 1.00 13.05 H new ATOM 0 HG3 GLU A 304 12.275 -8.117 31.575 1.00 13.05 H new ATOM 279 N LEU A 305 12.685 -4.766 27.801 1.00 64.42 N ATOM 280 CA LEU A 305 12.358 -3.877 26.692 1.00 0.52 C ATOM 281 C LEU A 305 13.517 -3.788 25.704 1.00 31.24 C ATOM 282 O LEU A 305 13.316 -3.845 24.492 1.00 40.34 O ATOM 283 CB LEU A 305 12.013 -2.482 27.217 1.00 53.32 C ATOM 284 CG LEU A 305 10.534 -2.221 27.509 1.00 64.44 C ATOM 285 CD1 LEU A 305 9.785 -1.904 26.224 1.00 13.11 C ATOM 286 CD2 LEU A 305 9.910 -3.419 28.210 1.00 4.35 C ATOM 0 H LEU A 305 12.818 -4.294 28.695 1.00 64.42 H new ATOM 0 HA LEU A 305 11.493 -4.288 26.172 1.00 0.52 H new ATOM 0 HB2 LEU A 305 12.579 -2.310 28.132 1.00 53.32 H new ATOM 0 HB3 LEU A 305 12.354 -1.747 26.488 1.00 53.32 H new ATOM 0 HG LEU A 305 10.460 -1.358 28.171 1.00 64.44 H new ATOM 0 HD11 LEU A 305 8.735 -1.721 26.451 1.00 13.11 H new ATOM 0 HD12 LEU A 305 10.216 -1.016 25.761 1.00 13.11 H new ATOM 0 HD13 LEU A 305 9.867 -2.747 25.538 1.00 13.11 H new ATOM 0 HD21 LEU A 305 8.858 -3.216 28.410 1.00 4.35 H new ATOM 0 HD22 LEU A 305 9.995 -4.299 27.572 1.00 4.35 H new ATOM 0 HD23 LEU A 305 10.430 -3.601 29.151 1.00 4.35 H new ATOM 298 N GLN A 306 14.729 -3.651 26.233 1.00 72.44 N ATOM 299 CA GLN A 306 15.920 -3.557 25.397 1.00 72.04 C ATOM 300 C GLN A 306 16.110 -4.827 24.575 1.00 72.54 C ATOM 301 O GLN A 306 16.470 -4.771 23.399 1.00 41.04 O ATOM 302 CB GLN A 306 17.157 -3.305 26.261 1.00 55.33 C ATOM 303 CG GLN A 306 17.152 -1.949 26.949 1.00 71.15 C ATOM 304 CD GLN A 306 18.064 -1.905 28.158 1.00 23.34 C ATOM 305 OE1 GLN A 306 18.392 -2.940 28.741 1.00 40.51 O ATOM 306 NE2 GLN A 306 18.480 -0.704 28.543 1.00 23.54 N ATOM 0 H GLN A 306 14.912 -3.603 27.235 1.00 72.44 H new ATOM 0 HA GLN A 306 15.787 -2.719 24.712 1.00 72.04 H new ATOM 0 HB2 GLN A 306 17.227 -4.087 27.017 1.00 55.33 H new ATOM 0 HB3 GLN A 306 18.048 -3.384 25.638 1.00 55.33 H new ATOM 0 HG2 GLN A 306 17.461 -1.184 26.237 1.00 71.15 H new ATOM 0 HG3 GLN A 306 16.135 -1.706 27.257 1.00 71.15 H new ATOM 0 HE21 GLN A 306 18.184 0.127 28.031 1.00 23.54 H new ATOM 0 HE22 GLN A 306 19.096 -0.612 29.351 1.00 23.54 H new ATOM 315 N LYS A 307 15.866 -5.974 25.201 1.00 53.41 N ATOM 316 CA LYS A 307 16.009 -7.259 24.528 1.00 32.33 C ATOM 317 C LYS A 307 14.887 -7.472 23.516 1.00 2.35 C ATOM 318 O LYS A 307 15.075 -8.138 22.498 1.00 24.20 O ATOM 319 CB LYS A 307 16.009 -8.397 25.552 1.00 15.42 C ATOM 320 CG LYS A 307 14.643 -8.670 26.158 1.00 55.43 C ATOM 321 CD LYS A 307 14.625 -9.980 26.927 1.00 43.02 C ATOM 322 CE LYS A 307 14.715 -11.176 25.992 1.00 74.33 C ATOM 323 NZ LYS A 307 13.594 -12.133 26.206 1.00 15.31 N ATOM 0 H LYS A 307 15.568 -6.039 26.174 1.00 53.41 H new ATOM 0 HA LYS A 307 16.960 -7.257 23.995 1.00 32.33 H new ATOM 0 HB2 LYS A 307 16.373 -9.306 25.073 1.00 15.42 H new ATOM 0 HB3 LYS A 307 16.710 -8.156 26.351 1.00 15.42 H new ATOM 0 HG2 LYS A 307 14.370 -7.852 26.825 1.00 55.43 H new ATOM 0 HG3 LYS A 307 13.893 -8.701 25.368 1.00 55.43 H new ATOM 0 HD2 LYS A 307 15.458 -10.002 27.629 1.00 43.02 H new ATOM 0 HD3 LYS A 307 13.710 -10.045 27.516 1.00 43.02 H new ATOM 0 HE2 LYS A 307 14.705 -10.830 24.958 1.00 74.33 H new ATOM 0 HE3 LYS A 307 15.664 -11.688 26.148 1.00 74.33 H new ATOM 0 HZ1 LYS A 307 13.691 -12.934 25.550 1.00 15.31 H new ATOM 0 HZ2 LYS A 307 13.618 -12.483 27.185 1.00 15.31 H new ATOM 0 HZ3 LYS A 307 12.689 -11.652 26.033 1.00 15.31 H new ATOM 337 N CYS A 308 13.723 -6.901 23.803 1.00 54.43 N ATOM 338 CA CYS A 308 12.571 -7.027 22.917 1.00 73.22 C ATOM 339 C CYS A 308 12.812 -6.292 21.603 1.00 41.43 C ATOM 340 O CYS A 308 12.468 -6.787 20.529 1.00 15.25 O ATOM 341 CB CYS A 308 11.315 -6.481 23.598 1.00 70.12 C ATOM 342 SG CYS A 308 9.771 -7.183 22.971 1.00 51.42 S ATOM 0 H CYS A 308 13.552 -6.346 24.642 1.00 54.43 H new ATOM 0 HA CYS A 308 12.426 -8.085 22.699 1.00 73.22 H new ATOM 0 HB2 CYS A 308 11.382 -6.675 24.669 1.00 70.12 H new ATOM 0 HB3 CYS A 308 11.287 -5.399 23.471 1.00 70.12 H new ATOM 0 HG CYS A 308 9.893 -7.435 21.701 1.00 51.42 H new ATOM 348 N PHE A 309 13.405 -5.106 21.695 1.00 50.23 N ATOM 349 CA PHE A 309 13.690 -4.300 20.513 1.00 22.02 C ATOM 350 C PHE A 309 14.753 -4.966 19.645 1.00 44.35 C ATOM 351 O PHE A 309 14.703 -4.891 18.417 1.00 60.44 O ATOM 352 CB PHE A 309 14.154 -2.901 20.924 1.00 53.22 C ATOM 353 CG PHE A 309 13.024 -1.938 21.151 1.00 52.45 C ATOM 354 CD1 PHE A 309 12.227 -1.523 20.095 1.00 4.33 C ATOM 355 CD2 PHE A 309 12.758 -1.447 22.419 1.00 73.42 C ATOM 356 CE1 PHE A 309 11.188 -0.636 20.301 1.00 13.32 C ATOM 357 CE2 PHE A 309 11.719 -0.561 22.631 1.00 51.51 C ATOM 358 CZ PHE A 309 10.932 -0.155 21.571 1.00 63.04 C ATOM 0 H PHE A 309 13.697 -4.682 22.575 1.00 50.23 H new ATOM 0 HA PHE A 309 12.772 -4.215 19.931 1.00 22.02 H new ATOM 0 HB2 PHE A 309 14.746 -2.976 21.836 1.00 53.22 H new ATOM 0 HB3 PHE A 309 14.811 -2.503 20.150 1.00 53.22 H new ATOM 0 HD1 PHE A 309 12.421 -1.897 19.101 1.00 4.33 H new ATOM 0 HD2 PHE A 309 13.370 -1.761 23.252 1.00 73.42 H new ATOM 0 HE1 PHE A 309 10.576 -0.319 19.470 1.00 13.32 H new ATOM 0 HE2 PHE A 309 11.522 -0.186 23.625 1.00 51.51 H new ATOM 0 HZ PHE A 309 10.119 0.537 21.734 1.00 63.04 H new ATOM 368 N ASP A 310 15.715 -5.615 20.291 1.00 61.30 N ATOM 369 CA ASP A 310 16.791 -6.295 19.579 1.00 71.02 C ATOM 370 C ASP A 310 16.237 -7.393 18.677 1.00 75.24 C ATOM 371 O ASP A 310 16.727 -7.606 17.568 1.00 74.44 O ATOM 372 CB ASP A 310 17.792 -6.890 20.571 1.00 40.54 C ATOM 373 CG ASP A 310 19.209 -6.411 20.320 1.00 33.41 C ATOM 374 OD1 ASP A 310 19.861 -6.944 19.397 1.00 33.24 O ATOM 375 OD2 ASP A 310 19.665 -5.504 21.046 1.00 42.10 O ATOM 0 H ASP A 310 15.772 -5.685 21.307 1.00 61.30 H new ATOM 0 HA ASP A 310 17.301 -5.561 18.956 1.00 71.02 H new ATOM 0 HB2 ASP A 310 17.496 -6.624 21.586 1.00 40.54 H new ATOM 0 HB3 ASP A 310 17.762 -7.978 20.505 1.00 40.54 H new ATOM 380 N VAL A 311 15.212 -8.088 19.160 1.00 20.54 N ATOM 381 CA VAL A 311 14.591 -9.165 18.398 1.00 13.11 C ATOM 382 C VAL A 311 13.510 -8.626 17.467 1.00 22.31 C ATOM 383 O VAL A 311 12.708 -9.386 16.924 1.00 52.33 O ATOM 384 CB VAL A 311 13.970 -10.225 19.327 1.00 24.13 C ATOM 385 CG1 VAL A 311 15.058 -10.989 20.067 1.00 60.32 C ATOM 386 CG2 VAL A 311 13.004 -9.575 20.306 1.00 23.23 C ATOM 0 H VAL A 311 14.794 -7.924 20.076 1.00 20.54 H new ATOM 0 HA VAL A 311 15.380 -9.629 17.806 1.00 13.11 H new ATOM 0 HB VAL A 311 13.411 -10.935 18.717 1.00 24.13 H new ATOM 0 HG11 VAL A 311 14.601 -11.734 20.719 1.00 60.32 H new ATOM 0 HG12 VAL A 311 15.707 -11.487 19.347 1.00 60.32 H new ATOM 0 HG13 VAL A 311 15.647 -10.295 20.667 1.00 60.32 H new ATOM 0 HG21 VAL A 311 12.575 -10.339 20.955 1.00 23.23 H new ATOM 0 HG22 VAL A 311 13.538 -8.843 20.912 1.00 23.23 H new ATOM 0 HG23 VAL A 311 12.207 -9.077 19.754 1.00 23.23 H new ATOM 396 N LYS A 312 13.495 -7.310 17.286 1.00 22.03 N ATOM 397 CA LYS A 312 12.515 -6.667 16.419 1.00 34.53 C ATOM 398 C LYS A 312 11.174 -7.392 16.484 1.00 13.31 C ATOM 399 O LYS A 312 10.430 -7.430 15.504 1.00 41.43 O ATOM 400 CB LYS A 312 13.021 -6.638 14.976 1.00 64.44 C ATOM 401 CG LYS A 312 13.350 -8.013 14.419 1.00 41.34 C ATOM 402 CD LYS A 312 13.685 -7.949 12.938 1.00 52.22 C ATOM 403 CE LYS A 312 13.382 -9.266 12.241 1.00 64.33 C ATOM 404 NZ LYS A 312 12.279 -9.129 11.250 1.00 63.13 N ATOM 0 H LYS A 312 14.151 -6.667 17.729 1.00 22.03 H new ATOM 0 HA LYS A 312 12.373 -5.644 16.768 1.00 34.53 H new ATOM 0 HB2 LYS A 312 12.266 -6.170 14.344 1.00 64.44 H new ATOM 0 HB3 LYS A 312 13.912 -6.012 14.925 1.00 64.44 H new ATOM 0 HG2 LYS A 312 14.193 -8.436 14.966 1.00 41.34 H new ATOM 0 HG3 LYS A 312 12.503 -8.681 14.573 1.00 41.34 H new ATOM 0 HD2 LYS A 312 13.114 -7.148 12.469 1.00 52.22 H new ATOM 0 HD3 LYS A 312 14.740 -7.704 12.813 1.00 52.22 H new ATOM 0 HE2 LYS A 312 14.280 -9.625 11.738 1.00 64.33 H new ATOM 0 HE3 LYS A 312 13.111 -10.016 12.984 1.00 64.33 H new ATOM 0 HZ1 LYS A 312 12.103 -10.048 10.797 1.00 63.13 H new ATOM 0 HZ2 LYS A 312 11.415 -8.811 11.734 1.00 63.13 H new ATOM 0 HZ3 LYS A 312 12.547 -8.432 10.526 1.00 63.13 H new ATOM 418 N ASP A 313 10.871 -7.963 17.644 1.00 31.53 N ATOM 419 CA ASP A 313 9.618 -8.684 17.837 1.00 30.34 C ATOM 420 C ASP A 313 8.567 -7.785 18.480 1.00 11.50 C ATOM 421 O ASP A 313 8.375 -7.807 19.696 1.00 40.31 O ATOM 422 CB ASP A 313 9.846 -9.923 18.705 1.00 61.10 C ATOM 423 CG ASP A 313 8.711 -10.922 18.598 1.00 54.10 C ATOM 424 OD1 ASP A 313 7.546 -10.486 18.477 1.00 62.34 O ATOM 425 OD2 ASP A 313 8.986 -12.139 18.635 1.00 62.12 O ATOM 0 H ASP A 313 11.476 -7.941 18.465 1.00 31.53 H new ATOM 0 HA ASP A 313 9.254 -8.997 16.859 1.00 30.34 H new ATOM 0 HB2 ASP A 313 10.778 -10.404 18.409 1.00 61.10 H new ATOM 0 HB3 ASP A 313 9.961 -9.618 19.745 1.00 61.10 H new ATOM 430 N VAL A 314 7.889 -6.992 17.655 1.00 21.43 N ATOM 431 CA VAL A 314 6.857 -6.085 18.143 1.00 45.33 C ATOM 432 C VAL A 314 5.756 -6.846 18.872 1.00 0.41 C ATOM 433 O VAL A 314 5.234 -6.381 19.885 1.00 22.02 O ATOM 434 CB VAL A 314 6.232 -5.276 16.991 1.00 75.11 C ATOM 435 CG1 VAL A 314 5.115 -4.383 17.510 1.00 22.03 C ATOM 436 CG2 VAL A 314 7.295 -4.454 16.278 1.00 31.31 C ATOM 0 H VAL A 314 8.036 -6.960 16.646 1.00 21.43 H new ATOM 0 HA VAL A 314 7.341 -5.399 18.838 1.00 45.33 H new ATOM 0 HB VAL A 314 5.803 -5.974 16.272 1.00 75.11 H new ATOM 0 HG11 VAL A 314 4.685 -3.819 16.682 1.00 22.03 H new ATOM 0 HG12 VAL A 314 4.342 -4.998 17.970 1.00 22.03 H new ATOM 0 HG13 VAL A 314 5.517 -3.691 18.250 1.00 22.03 H new ATOM 0 HG21 VAL A 314 6.835 -3.889 15.467 1.00 31.31 H new ATOM 0 HG22 VAL A 314 7.756 -3.764 16.985 1.00 31.31 H new ATOM 0 HG23 VAL A 314 8.056 -5.119 15.870 1.00 31.31 H new ATOM 446 N GLN A 315 5.408 -8.017 18.350 1.00 61.31 N ATOM 447 CA GLN A 315 4.368 -8.843 18.952 1.00 11.21 C ATOM 448 C GLN A 315 4.681 -9.131 20.417 1.00 42.14 C ATOM 449 O GLN A 315 3.799 -9.075 21.273 1.00 51.04 O ATOM 450 CB GLN A 315 4.220 -10.156 18.182 1.00 70.11 C ATOM 451 CG GLN A 315 4.108 -9.970 16.677 1.00 1.24 C ATOM 452 CD GLN A 315 2.951 -10.745 16.078 1.00 44.22 C ATOM 453 OE1 GLN A 315 2.148 -10.198 15.322 1.00 13.42 O ATOM 454 NE2 GLN A 315 2.861 -12.027 16.412 1.00 52.20 N ATOM 0 H GLN A 315 5.831 -8.415 17.512 1.00 61.31 H new ATOM 0 HA GLN A 315 3.428 -8.293 18.902 1.00 11.21 H new ATOM 0 HB2 GLN A 315 5.078 -10.793 18.398 1.00 70.11 H new ATOM 0 HB3 GLN A 315 3.335 -10.681 18.542 1.00 70.11 H new ATOM 0 HG2 GLN A 315 3.985 -8.910 16.454 1.00 1.24 H new ATOM 0 HG3 GLN A 315 5.037 -10.289 16.205 1.00 1.24 H new ATOM 0 HE21 GLN A 315 3.549 -12.439 17.042 1.00 52.20 H new ATOM 0 HE22 GLN A 315 2.104 -12.599 16.038 1.00 52.20 H new ATOM 463 N MET A 316 5.943 -9.440 20.697 1.00 41.50 N ATOM 464 CA MET A 316 6.373 -9.736 22.059 1.00 55.32 C ATOM 465 C MET A 316 6.294 -8.491 22.936 1.00 1.55 C ATOM 466 O MET A 316 5.958 -8.572 24.119 1.00 71.13 O ATOM 467 CB MET A 316 7.801 -10.284 22.058 1.00 33.21 C ATOM 468 CG MET A 316 8.125 -11.135 23.275 1.00 23.30 C ATOM 469 SD MET A 316 9.608 -10.578 24.137 1.00 72.01 S ATOM 470 CE MET A 316 8.899 -9.457 25.341 1.00 75.34 C ATOM 0 H MET A 316 6.685 -9.492 19.999 1.00 41.50 H new ATOM 0 HA MET A 316 5.703 -10.491 22.469 1.00 55.32 H new ATOM 0 HB2 MET A 316 7.953 -10.879 21.158 1.00 33.21 H new ATOM 0 HB3 MET A 316 8.502 -9.450 22.011 1.00 33.21 H new ATOM 0 HG2 MET A 316 7.280 -11.114 23.963 1.00 23.30 H new ATOM 0 HG3 MET A 316 8.258 -12.171 22.964 1.00 23.30 H new ATOM 0 HE1 MET A 316 9.697 -8.911 25.844 1.00 75.34 H new ATOM 0 HE2 MET A 316 8.239 -8.752 24.837 1.00 75.34 H new ATOM 0 HE3 MET A 316 8.329 -10.025 26.076 1.00 75.34 H new ATOM 480 N LEU A 317 6.606 -7.339 22.352 1.00 63.44 N ATOM 481 CA LEU A 317 6.571 -6.076 23.081 1.00 63.41 C ATOM 482 C LEU A 317 5.150 -5.741 23.522 1.00 61.43 C ATOM 483 O LEU A 317 4.927 -5.310 24.652 1.00 11.53 O ATOM 484 CB LEU A 317 7.127 -4.947 22.212 1.00 65.34 C ATOM 485 CG LEU A 317 7.133 -3.555 22.843 1.00 2.30 C ATOM 486 CD1 LEU A 317 8.191 -3.467 23.933 1.00 55.04 C ATOM 487 CD2 LEU A 317 7.368 -2.489 21.782 1.00 20.13 C ATOM 0 H LEU A 317 6.886 -7.254 21.375 1.00 63.44 H new ATOM 0 HA LEU A 317 7.192 -6.181 23.970 1.00 63.41 H new ATOM 0 HB2 LEU A 317 8.149 -5.201 21.932 1.00 65.34 H new ATOM 0 HB3 LEU A 317 6.545 -4.904 21.291 1.00 65.34 H new ATOM 0 HG LEU A 317 6.158 -3.379 23.297 1.00 2.30 H new ATOM 0 HD11 LEU A 317 8.180 -2.469 24.371 1.00 55.04 H new ATOM 0 HD12 LEU A 317 7.978 -4.205 24.707 1.00 55.04 H new ATOM 0 HD13 LEU A 317 9.173 -3.664 23.504 1.00 55.04 H new ATOM 0 HD21 LEU A 317 7.369 -1.504 22.250 1.00 20.13 H new ATOM 0 HD22 LEU A 317 8.330 -2.662 21.299 1.00 20.13 H new ATOM 0 HD23 LEU A 317 6.574 -2.536 21.037 1.00 20.13 H new ATOM 499 N GLN A 318 4.193 -5.946 22.622 1.00 3.40 N ATOM 500 CA GLN A 318 2.793 -5.666 22.920 1.00 65.35 C ATOM 501 C GLN A 318 2.318 -6.483 24.117 1.00 40.32 C ATOM 502 O GLN A 318 1.466 -6.037 24.885 1.00 11.04 O ATOM 503 CB GLN A 318 1.921 -5.971 21.701 1.00 54.43 C ATOM 504 CG GLN A 318 2.093 -4.974 20.565 1.00 35.44 C ATOM 505 CD GLN A 318 1.179 -5.265 19.391 1.00 51.40 C ATOM 506 OE1 GLN A 318 0.330 -6.155 19.455 1.00 44.32 O ATOM 507 NE2 GLN A 318 1.348 -4.513 18.309 1.00 14.14 N ATOM 0 H GLN A 318 4.361 -6.304 21.682 1.00 3.40 H new ATOM 0 HA GLN A 318 2.704 -4.608 23.167 1.00 65.35 H new ATOM 0 HB2 GLN A 318 2.158 -6.970 21.336 1.00 54.43 H new ATOM 0 HB3 GLN A 318 0.875 -5.984 22.007 1.00 54.43 H new ATOM 0 HG2 GLN A 318 1.894 -3.969 20.936 1.00 35.44 H new ATOM 0 HG3 GLN A 318 3.129 -4.989 20.227 1.00 35.44 H new ATOM 0 HE21 GLN A 318 2.064 -3.786 18.300 1.00 14.14 H new ATOM 0 HE22 GLN A 318 0.762 -4.662 17.488 1.00 14.14 H new ATOM 516 N ASP A 319 2.874 -7.680 24.268 1.00 12.34 N ATOM 517 CA ASP A 319 2.507 -8.559 25.373 1.00 41.42 C ATOM 518 C ASP A 319 2.917 -7.950 26.710 1.00 32.35 C ATOM 519 O ASP A 319 2.179 -8.030 27.692 1.00 74.21 O ATOM 520 CB ASP A 319 3.162 -9.930 25.200 1.00 33.13 C ATOM 521 CG ASP A 319 2.213 -11.069 25.518 1.00 14.33 C ATOM 522 OD1 ASP A 319 1.776 -11.170 26.684 1.00 4.03 O ATOM 523 OD2 ASP A 319 1.905 -11.858 24.601 1.00 63.10 O ATOM 0 H ASP A 319 3.580 -8.064 23.640 1.00 12.34 H new ATOM 0 HA ASP A 319 1.424 -8.679 25.366 1.00 41.42 H new ATOM 0 HB2 ASP A 319 3.518 -10.033 24.175 1.00 33.13 H new ATOM 0 HB3 ASP A 319 4.035 -9.997 25.849 1.00 33.13 H new ATOM 528 N ALA A 320 4.099 -7.344 26.742 1.00 52.44 N ATOM 529 CA ALA A 320 4.606 -6.721 27.958 1.00 22.31 C ATOM 530 C ALA A 320 3.698 -5.584 28.413 1.00 40.23 C ATOM 531 O ALA A 320 3.501 -5.376 29.610 1.00 14.32 O ATOM 532 CB ALA A 320 6.023 -6.212 27.739 1.00 23.40 C ATOM 0 H ALA A 320 4.724 -7.271 25.939 1.00 52.44 H new ATOM 0 HA ALA A 320 4.620 -7.476 28.744 1.00 22.31 H new ATOM 0 HB1 ALA A 320 6.389 -5.749 28.655 1.00 23.40 H new ATOM 0 HB2 ALA A 320 6.671 -7.046 27.469 1.00 23.40 H new ATOM 0 HB3 ALA A 320 6.025 -5.476 26.935 1.00 23.40 H new ATOM 538 N ILE A 321 3.149 -4.851 27.450 1.00 12.33 N ATOM 539 CA ILE A 321 2.261 -3.735 27.753 1.00 44.41 C ATOM 540 C ILE A 321 0.882 -4.228 28.176 1.00 21.21 C ATOM 541 O ILE A 321 0.262 -3.669 29.081 1.00 61.41 O ATOM 542 CB ILE A 321 2.109 -2.793 26.544 1.00 74.03 C ATOM 543 CG1 ILE A 321 3.418 -2.045 26.283 1.00 31.52 C ATOM 544 CG2 ILE A 321 0.970 -1.812 26.777 1.00 15.11 C ATOM 545 CD1 ILE A 321 4.169 -2.548 25.070 1.00 3.51 C ATOM 0 H ILE A 321 3.303 -5.010 26.454 1.00 12.33 H new ATOM 0 HA ILE A 321 2.715 -3.185 28.577 1.00 44.41 H new ATOM 0 HB ILE A 321 1.873 -3.392 25.664 1.00 74.03 H new ATOM 0 HG12 ILE A 321 3.202 -0.985 26.153 1.00 31.52 H new ATOM 0 HG13 ILE A 321 4.059 -2.134 27.160 1.00 31.52 H new ATOM 0 HG21 ILE A 321 0.875 -1.153 25.914 1.00 15.11 H new ATOM 0 HG22 ILE A 321 0.039 -2.362 26.918 1.00 15.11 H new ATOM 0 HG23 ILE A 321 1.178 -1.217 27.666 1.00 15.11 H new ATOM 0 HD11 ILE A 321 5.086 -1.973 24.946 1.00 3.51 H new ATOM 0 HD12 ILE A 321 4.417 -3.601 25.206 1.00 3.51 H new ATOM 0 HD13 ILE A 321 3.546 -2.434 24.183 1.00 3.51 H new ATOM 557 N SER A 322 0.408 -5.280 27.516 1.00 31.35 N ATOM 558 CA SER A 322 -0.899 -5.849 27.823 1.00 54.13 C ATOM 559 C SER A 322 -0.924 -6.424 29.236 1.00 72.03 C ATOM 560 O SER A 322 -1.952 -6.394 29.913 1.00 22.22 O ATOM 561 CB SER A 322 -1.255 -6.939 26.810 1.00 61.11 C ATOM 562 OG SER A 322 -2.631 -7.272 26.880 1.00 4.43 O ATOM 0 H SER A 322 0.909 -5.755 26.766 1.00 31.35 H new ATOM 0 HA SER A 322 -1.638 -5.050 27.762 1.00 54.13 H new ATOM 0 HB2 SER A 322 -1.011 -6.598 25.804 1.00 61.11 H new ATOM 0 HB3 SER A 322 -0.653 -7.827 27.000 1.00 61.11 H new ATOM 0 HG SER A 322 -2.833 -7.969 26.222 1.00 4.43 H new ATOM 568 N LYS A 323 0.215 -6.948 29.674 1.00 3.24 N ATOM 569 CA LYS A 323 0.328 -7.530 31.007 1.00 54.53 C ATOM 570 C LYS A 323 0.702 -6.467 32.035 1.00 54.53 C ATOM 571 O LYS A 323 0.340 -6.569 33.207 1.00 52.25 O ATOM 572 CB LYS A 323 1.372 -8.648 31.011 1.00 41.01 C ATOM 573 CG LYS A 323 2.745 -8.200 30.539 1.00 33.23 C ATOM 574 CD LYS A 323 3.623 -7.774 31.704 1.00 71.12 C ATOM 575 CE LYS A 323 4.212 -8.976 32.426 1.00 3.23 C ATOM 576 NZ LYS A 323 3.856 -8.983 33.872 1.00 24.12 N ATOM 0 H LYS A 323 1.074 -6.982 29.125 1.00 3.24 H new ATOM 0 HA LYS A 323 -0.642 -7.946 31.278 1.00 54.53 H new ATOM 0 HB2 LYS A 323 1.457 -9.050 32.020 1.00 41.01 H new ATOM 0 HB3 LYS A 323 1.025 -9.460 30.373 1.00 41.01 H new ATOM 0 HG2 LYS A 323 3.228 -9.013 29.997 1.00 33.23 H new ATOM 0 HG3 LYS A 323 2.638 -7.370 29.840 1.00 33.23 H new ATOM 0 HD2 LYS A 323 4.428 -7.136 31.340 1.00 71.12 H new ATOM 0 HD3 LYS A 323 3.037 -7.179 32.404 1.00 71.12 H new ATOM 0 HE2 LYS A 323 3.852 -9.893 31.959 1.00 3.23 H new ATOM 0 HE3 LYS A 323 5.297 -8.968 32.319 1.00 3.23 H new ATOM 0 HZ1 LYS A 323 4.276 -9.818 34.329 1.00 24.12 H new ATOM 0 HZ2 LYS A 323 4.221 -8.120 34.324 1.00 24.12 H new ATOM 0 HZ3 LYS A 323 2.822 -9.016 33.975 1.00 24.12 H new ATOM 590 N MET A 324 1.426 -5.446 31.587 1.00 25.35 N ATOM 591 CA MET A 324 1.846 -4.363 32.469 1.00 25.21 C ATOM 592 C MET A 324 0.669 -3.459 32.819 1.00 73.22 C ATOM 593 O MET A 324 -0.409 -3.575 32.236 1.00 53.04 O ATOM 594 CB MET A 324 2.957 -3.542 31.810 1.00 33.23 C ATOM 595 CG MET A 324 4.351 -4.094 32.061 1.00 12.20 C ATOM 596 SD MET A 324 5.084 -3.462 33.582 1.00 25.22 S ATOM 597 CE MET A 324 6.489 -2.561 32.932 1.00 52.42 C ATOM 0 H MET A 324 1.734 -5.346 30.620 1.00 25.35 H new ATOM 0 HA MET A 324 2.228 -4.805 33.390 1.00 25.21 H new ATOM 0 HB2 MET A 324 2.779 -3.502 30.735 1.00 33.23 H new ATOM 0 HB3 MET A 324 2.909 -2.518 32.180 1.00 33.23 H new ATOM 0 HG2 MET A 324 4.304 -5.182 32.110 1.00 12.20 H new ATOM 0 HG3 MET A 324 4.995 -3.840 31.219 1.00 12.20 H new ATOM 0 HE1 MET A 324 7.045 -2.111 33.755 1.00 52.42 H new ATOM 0 HE2 MET A 324 7.139 -3.245 32.386 1.00 52.42 H new ATOM 0 HE3 MET A 324 6.139 -1.778 32.259 1.00 52.42 H new ATOM 607 N ASP A 325 0.882 -2.560 33.773 1.00 32.34 N ATOM 608 CA ASP A 325 -0.162 -1.636 34.200 1.00 12.10 C ATOM 609 C ASP A 325 -0.518 -0.663 33.080 1.00 60.42 C ATOM 610 O ASP A 325 0.247 -0.456 32.138 1.00 64.20 O ATOM 611 CB ASP A 325 0.288 -0.862 35.440 1.00 34.13 C ATOM 612 CG ASP A 325 -0.058 -1.582 36.729 1.00 71.21 C ATOM 613 OD1 ASP A 325 0.535 -2.650 36.989 1.00 41.31 O ATOM 614 OD2 ASP A 325 -0.922 -1.079 37.477 1.00 54.31 O ATOM 0 H ASP A 325 1.769 -2.451 34.266 1.00 32.34 H new ATOM 0 HA ASP A 325 -1.049 -2.219 34.447 1.00 12.10 H new ATOM 0 HB2 ASP A 325 1.365 -0.703 35.394 1.00 34.13 H new ATOM 0 HB3 ASP A 325 -0.180 0.122 35.440 1.00 34.13 H new ATOM 619 N PRO A 326 -1.708 -0.052 33.182 1.00 63.53 N ATOM 620 CA PRO A 326 -2.192 0.908 32.186 1.00 74.22 C ATOM 621 C PRO A 326 -1.409 2.216 32.212 1.00 64.50 C ATOM 622 O PRO A 326 -1.032 2.747 31.167 1.00 51.40 O ATOM 623 CB PRO A 326 -3.646 1.147 32.602 1.00 41.12 C ATOM 624 CG PRO A 326 -3.677 0.845 34.060 1.00 33.42 C ATOM 625 CD PRO A 326 -2.671 -0.252 34.277 1.00 12.34 C ATOM 0 HA PRO A 326 -2.081 0.531 31.169 1.00 74.22 H new ATOM 0 HB2 PRO A 326 -3.951 2.175 32.404 1.00 41.12 H new ATOM 0 HB3 PRO A 326 -4.327 0.500 32.049 1.00 41.12 H new ATOM 0 HG2 PRO A 326 -3.424 1.728 34.647 1.00 33.42 H new ATOM 0 HG3 PRO A 326 -4.672 0.529 34.372 1.00 33.42 H new ATOM 0 HD2 PRO A 326 -2.192 -0.171 35.253 1.00 12.34 H new ATOM 0 HD3 PRO A 326 -3.134 -1.237 34.230 1.00 12.34 H new ATOM 633 N THR A 327 -1.165 2.730 33.413 1.00 2.23 N ATOM 634 CA THR A 327 -0.426 3.976 33.575 1.00 13.15 C ATOM 635 C THR A 327 1.024 3.817 33.136 1.00 65.42 C ATOM 636 O THR A 327 1.587 4.698 32.486 1.00 53.30 O ATOM 637 CB THR A 327 -0.457 4.461 35.037 1.00 15.51 C ATOM 638 OG1 THR A 327 -1.535 3.832 35.739 1.00 22.15 O ATOM 639 CG2 THR A 327 -0.618 5.973 35.102 1.00 24.11 C ATOM 0 H THR A 327 -1.468 2.303 34.288 1.00 2.23 H new ATOM 0 HA THR A 327 -0.915 4.717 32.943 1.00 13.15 H new ATOM 0 HB THR A 327 0.489 4.191 35.506 1.00 15.51 H new ATOM 0 HG1 THR A 327 -1.547 4.144 36.668 1.00 22.15 H new ATOM 0 HG21 THR A 327 -0.637 6.292 36.144 1.00 24.11 H new ATOM 0 HG22 THR A 327 0.219 6.450 34.592 1.00 24.11 H new ATOM 0 HG23 THR A 327 -1.551 6.261 34.617 1.00 24.11 H new ATOM 647 N ASP A 328 1.625 2.687 33.493 1.00 22.02 N ATOM 648 CA ASP A 328 3.011 2.411 33.134 1.00 43.14 C ATOM 649 C ASP A 328 3.158 2.241 31.625 1.00 75.43 C ATOM 650 O ASP A 328 4.142 2.682 31.033 1.00 61.12 O ATOM 651 CB ASP A 328 3.507 1.155 33.852 1.00 75.23 C ATOM 652 CG ASP A 328 4.072 1.458 35.225 1.00 3.01 C ATOM 653 OD1 ASP A 328 3.354 2.075 36.040 1.00 44.11 O ATOM 654 OD2 ASP A 328 5.233 1.077 35.486 1.00 54.55 O ATOM 0 H ASP A 328 1.174 1.947 34.031 1.00 22.02 H new ATOM 0 HA ASP A 328 3.617 3.261 33.447 1.00 43.14 H new ATOM 0 HB2 ASP A 328 2.684 0.447 33.949 1.00 75.23 H new ATOM 0 HB3 ASP A 328 4.273 0.672 33.246 1.00 75.23 H new ATOM 659 N ALA A 329 2.172 1.597 31.009 1.00 75.42 N ATOM 660 CA ALA A 329 2.190 1.368 29.569 1.00 1.52 C ATOM 661 C ALA A 329 2.098 2.684 28.804 1.00 42.12 C ATOM 662 O ALA A 329 2.795 2.886 27.809 1.00 72.32 O ATOM 663 CB ALA A 329 1.053 0.441 29.167 1.00 12.21 C ATOM 0 H ALA A 329 1.350 1.224 31.485 1.00 75.42 H new ATOM 0 HA ALA A 329 3.137 0.894 29.313 1.00 1.52 H new ATOM 0 HB1 ALA A 329 1.079 0.279 28.089 1.00 12.21 H new ATOM 0 HB2 ALA A 329 1.164 -0.514 29.680 1.00 12.21 H new ATOM 0 HB3 ALA A 329 0.100 0.893 29.443 1.00 12.21 H new ATOM 669 N LYS A 330 1.234 3.577 29.273 1.00 11.33 N ATOM 670 CA LYS A 330 1.050 4.875 28.634 1.00 64.21 C ATOM 671 C LYS A 330 2.340 5.688 28.674 1.00 42.15 C ATOM 672 O LYS A 330 2.657 6.414 27.731 1.00 60.13 O ATOM 673 CB LYS A 330 -0.075 5.651 29.321 1.00 35.44 C ATOM 674 CG LYS A 330 -0.251 7.064 28.794 1.00 44.04 C ATOM 675 CD LYS A 330 -1.259 7.846 29.619 1.00 45.54 C ATOM 676 CE LYS A 330 -0.627 9.078 30.248 1.00 1.45 C ATOM 677 NZ LYS A 330 -0.360 10.142 29.241 1.00 71.34 N ATOM 0 H LYS A 330 0.649 3.426 30.095 1.00 11.33 H new ATOM 0 HA LYS A 330 0.780 4.704 27.592 1.00 64.21 H new ATOM 0 HB2 LYS A 330 -1.010 5.106 29.194 1.00 35.44 H new ATOM 0 HB3 LYS A 330 0.126 5.694 30.391 1.00 35.44 H new ATOM 0 HG2 LYS A 330 0.709 7.580 28.806 1.00 44.04 H new ATOM 0 HG3 LYS A 330 -0.580 7.027 27.755 1.00 44.04 H new ATOM 0 HD2 LYS A 330 -2.094 8.147 28.986 1.00 45.54 H new ATOM 0 HD3 LYS A 330 -1.666 7.205 30.401 1.00 45.54 H new ATOM 0 HE2 LYS A 330 -1.287 9.469 31.023 1.00 1.45 H new ATOM 0 HE3 LYS A 330 0.307 8.798 30.736 1.00 1.45 H new ATOM 0 HZ1 LYS A 330 0.071 10.964 29.710 1.00 71.34 H new ATOM 0 HZ2 LYS A 330 0.290 9.778 28.515 1.00 71.34 H new ATOM 0 HZ3 LYS A 330 -1.254 10.428 28.793 1.00 71.34 H new ATOM 691 N TYR A 331 3.081 5.561 29.769 1.00 52.01 N ATOM 692 CA TYR A 331 4.336 6.285 29.931 1.00 11.12 C ATOM 693 C TYR A 331 5.398 5.757 28.971 1.00 32.35 C ATOM 694 O TYR A 331 6.116 6.529 28.335 1.00 30.33 O ATOM 695 CB TYR A 331 4.833 6.170 31.373 1.00 31.51 C ATOM 696 CG TYR A 331 6.317 6.416 31.524 1.00 61.24 C ATOM 697 CD1 TYR A 331 6.849 7.690 31.371 1.00 0.24 C ATOM 698 CD2 TYR A 331 7.188 5.374 31.819 1.00 35.32 C ATOM 699 CE1 TYR A 331 8.204 7.919 31.507 1.00 5.53 C ATOM 700 CE2 TYR A 331 8.544 5.594 31.958 1.00 23.13 C ATOM 701 CZ TYR A 331 9.048 6.868 31.801 1.00 51.31 C ATOM 702 OH TYR A 331 10.399 7.093 31.939 1.00 74.25 O ATOM 0 H TYR A 331 2.834 4.963 30.558 1.00 52.01 H new ATOM 0 HA TYR A 331 4.153 7.334 29.700 1.00 11.12 H new ATOM 0 HB2 TYR A 331 4.290 6.883 31.993 1.00 31.51 H new ATOM 0 HB3 TYR A 331 4.598 5.175 31.751 1.00 31.51 H new ATOM 0 HD1 TYR A 331 6.192 8.516 31.142 1.00 0.24 H new ATOM 0 HD2 TYR A 331 6.797 4.375 31.942 1.00 35.32 H new ATOM 0 HE1 TYR A 331 8.601 8.916 31.384 1.00 5.53 H new ATOM 0 HE2 TYR A 331 9.206 4.773 32.188 1.00 23.13 H new ATOM 0 HH TYR A 331 10.852 6.249 32.147 1.00 74.25 H new ATOM 712 N HIS A 332 5.491 4.434 28.872 1.00 53.40 N ATOM 713 CA HIS A 332 6.464 3.801 27.989 1.00 35.31 C ATOM 714 C HIS A 332 6.163 4.124 26.529 1.00 70.44 C ATOM 715 O HIS A 332 7.067 4.433 25.753 1.00 72.12 O ATOM 716 CB HIS A 332 6.464 2.286 28.199 1.00 12.22 C ATOM 717 CG HIS A 332 6.761 1.877 29.609 1.00 41.10 C ATOM 718 ND1 HIS A 332 7.646 2.557 30.419 1.00 31.22 N ATOM 719 CD2 HIS A 332 6.284 0.852 30.353 1.00 73.24 C ATOM 720 CE1 HIS A 332 7.701 1.966 31.600 1.00 43.34 C ATOM 721 NE2 HIS A 332 6.884 0.929 31.585 1.00 14.25 N ATOM 0 H HIS A 332 4.905 3.781 29.392 1.00 53.40 H new ATOM 0 HA HIS A 332 7.451 4.194 28.234 1.00 35.31 H new ATOM 0 HB2 HIS A 332 5.491 1.888 27.911 1.00 12.22 H new ATOM 0 HB3 HIS A 332 7.202 1.835 27.535 1.00 12.22 H new ATOM 0 HD1 HIS A 332 8.175 3.386 30.149 1.00 31.22 H new ATOM 0 HD2 HIS A 332 5.565 0.111 30.036 1.00 73.24 H new ATOM 0 HE1 HIS A 332 8.311 2.278 32.435 1.00 43.34 H new ATOM 729 N MET A 333 4.888 4.048 26.161 1.00 11.43 N ATOM 730 CA MET A 333 4.469 4.333 24.794 1.00 50.22 C ATOM 731 C MET A 333 4.742 5.790 24.434 1.00 53.21 C ATOM 732 O MET A 333 5.173 6.093 23.322 1.00 44.20 O ATOM 733 CB MET A 333 2.981 4.022 24.618 1.00 3.32 C ATOM 734 CG MET A 333 2.655 2.540 24.710 1.00 44.43 C ATOM 735 SD MET A 333 3.374 1.586 23.359 1.00 41.41 S ATOM 736 CE MET A 333 4.793 0.860 24.175 1.00 4.21 C ATOM 0 H MET A 333 4.127 3.791 26.790 1.00 11.43 H new ATOM 0 HA MET A 333 5.047 3.697 24.124 1.00 50.22 H new ATOM 0 HB2 MET A 333 2.414 4.558 25.379 1.00 3.32 H new ATOM 0 HB3 MET A 333 2.651 4.399 23.650 1.00 3.32 H new ATOM 0 HG2 MET A 333 3.020 2.150 25.660 1.00 44.43 H new ATOM 0 HG3 MET A 333 1.573 2.409 24.707 1.00 44.43 H new ATOM 0 HE1 MET A 333 5.066 -0.069 23.673 1.00 4.21 H new ATOM 0 HE2 MET A 333 5.632 1.555 24.133 1.00 4.21 H new ATOM 0 HE3 MET A 333 4.547 0.651 25.216 1.00 4.21 H new ATOM 746 N GLN A 334 4.487 6.687 25.381 1.00 33.12 N ATOM 747 CA GLN A 334 4.704 8.112 25.162 1.00 23.11 C ATOM 748 C GLN A 334 6.180 8.405 24.910 1.00 74.13 C ATOM 749 O GLN A 334 6.521 9.277 24.110 1.00 24.54 O ATOM 750 CB GLN A 334 4.211 8.916 26.366 1.00 22.24 C ATOM 751 CG GLN A 334 2.776 9.398 26.230 1.00 41.13 C ATOM 752 CD GLN A 334 2.550 10.206 24.967 1.00 13.01 C ATOM 753 OE1 GLN A 334 1.563 10.008 24.258 1.00 72.31 O ATOM 754 NE2 GLN A 334 3.465 11.124 24.679 1.00 21.02 N ATOM 0 H GLN A 334 4.130 6.452 26.307 1.00 33.12 H new ATOM 0 HA GLN A 334 4.137 8.409 24.280 1.00 23.11 H new ATOM 0 HB2 GLN A 334 4.295 8.301 27.262 1.00 22.24 H new ATOM 0 HB3 GLN A 334 4.863 9.778 26.508 1.00 22.24 H new ATOM 0 HG2 GLN A 334 2.106 8.538 26.232 1.00 41.13 H new ATOM 0 HG3 GLN A 334 2.517 10.006 27.097 1.00 41.13 H new ATOM 0 HE21 GLN A 334 4.268 11.255 25.295 1.00 21.02 H new ATOM 0 HE22 GLN A 334 3.365 11.699 23.842 1.00 21.02 H new ATOM 763 N ARG A 335 7.049 7.671 25.597 1.00 43.53 N ATOM 764 CA ARG A 335 8.488 7.854 25.448 1.00 21.00 C ATOM 765 C ARG A 335 8.963 7.344 24.090 1.00 3.55 C ATOM 766 O ARG A 335 9.784 7.983 23.429 1.00 35.53 O ATOM 767 CB ARG A 335 9.234 7.126 26.568 1.00 44.14 C ATOM 768 CG ARG A 335 9.045 7.758 27.937 1.00 40.21 C ATOM 769 CD ARG A 335 9.596 9.175 27.978 1.00 61.14 C ATOM 770 NE ARG A 335 11.035 9.210 27.731 1.00 22.32 N ATOM 771 CZ ARG A 335 11.947 8.986 28.671 1.00 62.43 C ATOM 772 NH1 ARG A 335 11.571 8.712 29.912 1.00 23.43 N ATOM 773 NH2 ARG A 335 13.238 9.035 28.369 1.00 64.12 N ATOM 0 H ARG A 335 6.782 6.945 26.262 1.00 43.53 H new ATOM 0 HA ARG A 335 8.702 8.921 25.511 1.00 21.00 H new ATOM 0 HB2 ARG A 335 8.895 6.091 26.605 1.00 44.14 H new ATOM 0 HB3 ARG A 335 10.298 7.105 26.331 1.00 44.14 H new ATOM 0 HG2 ARG A 335 7.985 7.771 28.189 1.00 40.21 H new ATOM 0 HG3 ARG A 335 9.545 7.150 28.691 1.00 40.21 H new ATOM 0 HD2 ARG A 335 9.085 9.784 27.232 1.00 61.14 H new ATOM 0 HD3 ARG A 335 9.384 9.618 28.951 1.00 61.14 H new ATOM 0 HE ARG A 335 11.357 9.418 26.786 1.00 22.32 H new ATOM 0 HH11 ARG A 335 10.579 8.673 30.148 1.00 23.43 H new ATOM 0 HH12 ARG A 335 12.273 8.540 30.632 1.00 23.43 H new ATOM 0 HH21 ARG A 335 13.531 9.245 27.415 1.00 64.12 H new ATOM 0 HH22 ARG A 335 13.938 8.863 29.091 1.00 64.12 H new ATOM 787 N CYS A 336 8.443 6.192 23.682 1.00 45.41 N ATOM 788 CA CYS A 336 8.816 5.596 22.404 1.00 55.33 C ATOM 789 C CYS A 336 8.363 6.475 21.242 1.00 64.01 C ATOM 790 O CYS A 336 9.090 6.649 20.263 1.00 1.12 O ATOM 791 CB CYS A 336 8.205 4.201 22.271 1.00 33.52 C ATOM 792 SG CYS A 336 8.739 3.037 23.548 1.00 74.11 S ATOM 0 H CYS A 336 7.763 5.652 24.217 1.00 45.41 H new ATOM 0 HA CYS A 336 9.902 5.514 22.373 1.00 55.33 H new ATOM 0 HB2 CYS A 336 7.119 4.287 22.304 1.00 33.52 H new ATOM 0 HB3 CYS A 336 8.463 3.795 21.293 1.00 33.52 H new ATOM 0 HG CYS A 336 8.188 3.354 24.682 1.00 74.11 H new ATOM 798 N ILE A 337 7.159 7.024 21.356 1.00 1.53 N ATOM 799 CA ILE A 337 6.610 7.884 20.315 1.00 2.32 C ATOM 800 C ILE A 337 7.398 9.185 20.204 1.00 2.14 C ATOM 801 O ILE A 337 7.736 9.626 19.106 1.00 44.31 O ATOM 802 CB ILE A 337 5.130 8.215 20.581 1.00 53.22 C ATOM 803 CG1 ILE A 337 4.298 6.932 20.629 1.00 23.41 C ATOM 804 CG2 ILE A 337 4.597 9.158 19.512 1.00 65.44 C ATOM 805 CD1 ILE A 337 3.051 7.051 21.477 1.00 24.21 C ATOM 0 H ILE A 337 6.545 6.889 22.159 1.00 1.53 H new ATOM 0 HA ILE A 337 6.688 7.334 19.377 1.00 2.32 H new ATOM 0 HB ILE A 337 5.053 8.712 21.548 1.00 53.22 H new ATOM 0 HG12 ILE A 337 4.012 6.656 19.614 1.00 23.41 H new ATOM 0 HG13 ILE A 337 4.916 6.122 21.018 1.00 23.41 H new ATOM 0 HG21 ILE A 337 3.550 9.382 19.714 1.00 65.44 H new ATOM 0 HG22 ILE A 337 5.175 10.082 19.521 1.00 65.44 H new ATOM 0 HG23 ILE A 337 4.685 8.686 18.534 1.00 65.44 H new ATOM 0 HD11 ILE A 337 2.511 6.104 21.465 1.00 24.21 H new ATOM 0 HD12 ILE A 337 3.330 7.296 22.502 1.00 24.21 H new ATOM 0 HD13 ILE A 337 2.412 7.838 21.076 1.00 24.21 H new ATOM 817 N ASP A 338 7.689 9.793 21.349 1.00 51.50 N ATOM 818 CA ASP A 338 8.440 11.043 21.381 1.00 23.15 C ATOM 819 C ASP A 338 9.887 10.818 20.952 1.00 11.33 C ATOM 820 O ASP A 338 10.532 11.718 20.414 1.00 11.11 O ATOM 821 CB ASP A 338 8.400 11.651 22.784 1.00 20.34 C ATOM 822 CG ASP A 338 6.985 11.903 23.266 1.00 53.35 C ATOM 823 OD1 ASP A 338 6.060 11.882 22.426 1.00 13.04 O ATOM 824 OD2 ASP A 338 6.802 12.121 24.481 1.00 11.33 O ATOM 0 H ASP A 338 7.416 9.441 22.267 1.00 51.50 H new ATOM 0 HA ASP A 338 7.975 11.736 20.680 1.00 23.15 H new ATOM 0 HB2 ASP A 338 8.904 10.982 23.481 1.00 20.34 H new ATOM 0 HB3 ASP A 338 8.954 12.590 22.786 1.00 20.34 H new ATOM 829 N SER A 339 10.391 9.612 21.195 1.00 15.52 N ATOM 830 CA SER A 339 11.763 9.271 20.838 1.00 14.13 C ATOM 831 C SER A 339 11.805 8.496 19.525 1.00 24.52 C ATOM 832 O SER A 339 12.856 8.005 19.115 1.00 45.54 O ATOM 833 CB SER A 339 12.412 8.447 21.952 1.00 75.10 C ATOM 834 OG SER A 339 11.981 7.098 21.905 1.00 63.54 O ATOM 0 H SER A 339 9.870 8.855 21.638 1.00 15.52 H new ATOM 0 HA SER A 339 12.321 10.198 20.710 1.00 14.13 H new ATOM 0 HB2 SER A 339 13.497 8.489 21.855 1.00 75.10 H new ATOM 0 HB3 SER A 339 12.162 8.879 22.921 1.00 75.10 H new ATOM 0 HG SER A 339 11.190 6.987 22.473 1.00 63.54 H new ATOM 840 N GLY A 340 10.653 8.389 18.870 1.00 21.43 N ATOM 841 CA GLY A 340 10.580 7.672 17.611 1.00 74.34 C ATOM 842 C GLY A 340 11.210 6.295 17.689 1.00 11.42 C ATOM 843 O GLY A 340 11.700 5.771 16.688 1.00 30.43 O ATOM 0 H GLY A 340 9.769 8.786 19.189 1.00 21.43 H new ATOM 0 HA2 GLY A 340 9.536 7.574 17.313 1.00 74.34 H new ATOM 0 HA3 GLY A 340 11.080 8.253 16.836 1.00 74.34 H new