USER MOD reduce.3.24.130724 H: found=0, std=0, add=361, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 354 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 302 CYS SG : rot 162:sc= 0.949 USER MOD Set 1.2: A 305 CYS SG : rot -65:sc= 1.16 USER MOD Set 1.3: A 307 SER OG : rot 50:sc= 0.228 USER MOD Set 1.4: A 308 SER OG : rot 11:sc= 1.56 USER MOD Set 1.5: A 322 SER OG : rot 180:sc= 0.0963 USER MOD Set 1.6: A 323 CYS SG : rot -170:sc= 1.4 USER MOD Set 1.7: A 326 CYS SG : rot 149:sc= 0.259 USER MOD Set 2.1: A 317 CYS SG : rot -95:sc= 1.93 USER MOD Set 2.2: A 319 HIS : no HE2:sc= -0.968 K(o=-0.57,f=-1.7) USER MOD Set 2.3: A 336 CYS SG : rot 146:sc= 0.0101 USER MOD Set 2.4: A 339 CYS SG : rot 166:sc= -0.477 USER MOD Set 2.5: A 341 GLN : amide:sc= -1.07 K(o=-0.57,f=-8.1!) USER MOD Single : A 300 SER OG : rot 36:sc= 0.209 USER MOD Single : A 310 LYS NZ :NH3+ -114:sc= -0.312 (180deg=-0.522) USER MOD Single : A 311 SER OG : rot 180:sc= -0.0273 USER MOD Single : A 312 CYS SG : rot 9:sc= 0.0177 USER MOD Single : A 321 CYS SG : rot 60:sc= -0.467 USER MOD Single : A 324 THR OG1 : rot -63:sc= 0.122 USER MOD Single : A 327 TYR OH : rot 180:sc= 0 USER MOD Single : A 334 LYS NZ :NH3+ -174:sc= 0.837 (180deg=0.821) USER MOD Single : A 335 LYS NZ :NH3+ 138:sc= 0.211 (180deg=-1.34!) USER MOD Single : A 344 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N SER A 300 16.067 12.183 -15.285 1.00 3.12 N ATOM 63 CA SER A 300 16.556 13.014 -14.224 1.00 12.04 C ATOM 64 C SER A 300 17.200 12.086 -13.240 1.00 55.23 C ATOM 65 O SER A 300 17.563 10.972 -13.591 1.00 3.53 O ATOM 66 CB SER A 300 15.441 13.827 -13.537 1.00 32.21 C ATOM 67 OG SER A 300 14.614 14.429 -14.533 1.00 2.40 O ATOM 0 HA SER A 300 17.253 13.752 -14.622 1.00 12.04 H new ATOM 0 HB2 SER A 300 14.844 13.178 -12.896 1.00 32.21 H new ATOM 0 HB3 SER A 300 15.876 14.594 -12.897 1.00 32.21 H new ATOM 0 HG SER A 300 14.530 13.823 -15.298 1.00 2.40 H new ATOM 73 N ALA A 301 17.338 12.511 -11.978 1.00 41.01 N ATOM 74 CA ALA A 301 18.044 11.715 -10.991 1.00 13.55 C ATOM 75 C ALA A 301 17.213 10.514 -10.604 1.00 40.31 C ATOM 76 O ALA A 301 16.030 10.630 -10.303 1.00 4.35 O ATOM 77 CB ALA A 301 18.362 12.494 -9.699 1.00 62.14 C ATOM 0 H ALA A 301 16.970 13.395 -11.627 1.00 41.01 H new ATOM 0 HA ALA A 301 18.984 11.422 -11.460 1.00 13.55 H new ATOM 0 HB1 ALA A 301 18.890 11.843 -9.002 1.00 62.14 H new ATOM 0 HB2 ALA A 301 18.988 13.354 -9.937 1.00 62.14 H new ATOM 0 HB3 ALA A 301 17.433 12.836 -9.243 1.00 62.14 H new ATOM 83 N CYS A 302 17.841 9.295 -10.652 1.00 65.22 N ATOM 84 CA CYS A 302 17.225 8.057 -10.131 1.00 52.23 C ATOM 85 C CYS A 302 16.936 8.348 -8.688 1.00 22.22 C ATOM 86 O CYS A 302 17.865 8.484 -7.920 1.00 13.50 O ATOM 87 CB CYS A 302 18.216 6.837 -10.213 1.00 40.05 C ATOM 88 SG CYS A 302 17.620 5.241 -9.479 1.00 41.41 S ATOM 0 H CYS A 302 18.771 9.158 -11.048 1.00 65.22 H new ATOM 0 HA CYS A 302 16.340 7.791 -10.709 1.00 52.23 H new ATOM 0 HB2 CYS A 302 18.457 6.662 -11.262 1.00 40.05 H new ATOM 0 HB3 CYS A 302 19.144 7.117 -9.715 1.00 40.05 H new ATOM 0 HG CYS A 302 18.331 4.257 -9.944 1.00 41.41 H new ATOM 93 N VAL A 303 15.643 8.292 -8.294 1.00 60.23 N ATOM 94 CA VAL A 303 15.186 8.818 -7.003 1.00 1.53 C ATOM 95 C VAL A 303 15.717 7.999 -5.852 1.00 55.21 C ATOM 96 O VAL A 303 15.729 8.448 -4.725 1.00 64.33 O ATOM 97 CB VAL A 303 13.666 8.879 -6.901 1.00 31.35 C ATOM 98 CG1 VAL A 303 13.131 9.687 -8.092 1.00 0.51 C ATOM 99 CG2 VAL A 303 13.071 7.447 -6.867 1.00 21.51 C ATOM 0 H VAL A 303 14.900 7.884 -8.861 1.00 60.23 H new ATOM 0 HA VAL A 303 15.579 9.833 -6.944 1.00 1.53 H new ATOM 0 HB VAL A 303 13.367 9.372 -5.976 1.00 31.35 H new ATOM 0 HG11 VAL A 303 12.044 9.741 -8.036 1.00 0.51 H new ATOM 0 HG12 VAL A 303 13.547 10.694 -8.064 1.00 0.51 H new ATOM 0 HG13 VAL A 303 13.422 9.200 -9.022 1.00 0.51 H new ATOM 0 HG21 VAL A 303 11.985 7.506 -6.794 1.00 21.51 H new ATOM 0 HG22 VAL A 303 13.345 6.917 -7.779 1.00 21.51 H new ATOM 0 HG23 VAL A 303 13.464 6.910 -6.004 1.00 21.51 H new ATOM 109 N VAL A 304 16.180 6.788 -6.134 1.00 52.44 N ATOM 110 CA VAL A 304 16.624 5.921 -5.077 1.00 52.14 C ATOM 111 C VAL A 304 18.092 6.167 -4.802 1.00 61.13 C ATOM 112 O VAL A 304 18.489 6.290 -3.651 1.00 1.01 O ATOM 113 CB VAL A 304 16.425 4.440 -5.405 1.00 44.11 C ATOM 114 CG1 VAL A 304 16.088 3.691 -4.106 1.00 12.12 C ATOM 115 CG2 VAL A 304 15.296 4.301 -6.453 1.00 53.52 C ATOM 0 H VAL A 304 16.253 6.398 -7.074 1.00 52.44 H new ATOM 0 HA VAL A 304 16.018 6.152 -4.201 1.00 52.14 H new ATOM 0 HB VAL A 304 17.332 4.007 -5.828 1.00 44.11 H new ATOM 0 HG11 VAL A 304 15.943 2.633 -4.323 1.00 12.12 H new ATOM 0 HG12 VAL A 304 16.907 3.807 -3.396 1.00 12.12 H new ATOM 0 HG13 VAL A 304 15.174 4.101 -3.676 1.00 12.12 H new ATOM 0 HG21 VAL A 304 15.149 3.248 -6.692 1.00 53.52 H new ATOM 0 HG22 VAL A 304 14.372 4.714 -6.049 1.00 53.52 H new ATOM 0 HG23 VAL A 304 15.571 4.843 -7.358 1.00 53.52 H new ATOM 125 N CYS A 305 18.941 6.246 -5.859 1.00 63.32 N ATOM 126 CA CYS A 305 20.384 6.343 -5.620 1.00 41.05 C ATOM 127 C CYS A 305 20.833 7.803 -5.616 1.00 43.21 C ATOM 128 O CYS A 305 21.646 8.191 -4.802 1.00 62.24 O ATOM 129 CB CYS A 305 21.257 5.465 -6.595 1.00 12.01 C ATOM 130 SG CYS A 305 20.995 5.812 -8.375 1.00 4.10 S ATOM 0 H CYS A 305 18.658 6.244 -6.839 1.00 63.32 H new ATOM 0 HA CYS A 305 20.557 5.921 -4.630 1.00 41.05 H new ATOM 0 HB2 CYS A 305 22.310 5.621 -6.359 1.00 12.01 H new ATOM 0 HB3 CYS A 305 21.041 4.413 -6.408 1.00 12.01 H new ATOM 0 HG CYS A 305 19.777 5.498 -8.704 1.00 4.10 H new ATOM 135 N LEU A 306 20.335 8.606 -6.605 1.00 53.52 N ATOM 136 CA LEU A 306 20.615 10.064 -6.705 1.00 3.23 C ATOM 137 C LEU A 306 22.013 10.230 -7.257 1.00 5.21 C ATOM 138 O LEU A 306 22.697 11.222 -6.997 1.00 41.44 O ATOM 139 CB LEU A 306 20.506 10.898 -5.373 1.00 40.53 C ATOM 140 CG LEU A 306 19.072 11.023 -4.786 1.00 54.35 C ATOM 141 CD1 LEU A 306 18.010 11.395 -5.832 1.00 61.24 C ATOM 142 CD2 LEU A 306 18.658 9.803 -3.948 1.00 13.34 C ATOM 0 H LEU A 306 19.731 8.257 -7.350 1.00 53.52 H new ATOM 0 HA LEU A 306 19.831 10.464 -7.348 1.00 3.23 H new ATOM 0 HB2 LEU A 306 21.150 10.440 -4.622 1.00 40.53 H new ATOM 0 HB3 LEU A 306 20.894 11.900 -5.557 1.00 40.53 H new ATOM 0 HG LEU A 306 19.123 11.868 -4.100 1.00 54.35 H new ATOM 0 HD11 LEU A 306 17.034 11.465 -5.351 1.00 61.24 H new ATOM 0 HD12 LEU A 306 18.263 12.355 -6.281 1.00 61.24 H new ATOM 0 HD13 LEU A 306 17.979 10.629 -6.607 1.00 61.24 H new ATOM 0 HD21 LEU A 306 17.648 9.950 -3.566 1.00 13.34 H new ATOM 0 HD22 LEU A 306 18.684 8.908 -4.570 1.00 13.34 H new ATOM 0 HD23 LEU A 306 19.348 9.684 -3.113 1.00 13.34 H new ATOM 154 N SER A 307 22.456 9.239 -8.025 1.00 32.34 N ATOM 155 CA SER A 307 23.776 9.260 -8.606 1.00 55.11 C ATOM 156 C SER A 307 23.596 9.040 -10.076 1.00 41.01 C ATOM 157 O SER A 307 24.020 9.840 -10.901 1.00 35.33 O ATOM 158 CB SER A 307 24.672 8.133 -8.040 1.00 0.31 C ATOM 159 OG SER A 307 23.857 7.137 -7.401 1.00 34.14 O ATOM 0 H SER A 307 21.908 8.410 -8.255 1.00 32.34 H new ATOM 0 HA SER A 307 24.262 10.209 -8.379 1.00 55.11 H new ATOM 0 HB2 SER A 307 25.253 7.680 -8.843 1.00 0.31 H new ATOM 0 HB3 SER A 307 25.384 8.546 -7.326 1.00 0.31 H new ATOM 0 HG SER A 307 23.134 6.868 -8.006 1.00 34.14 H new ATOM 165 N SER A 308 22.898 7.943 -10.425 1.00 61.13 N ATOM 166 CA SER A 308 22.686 7.618 -11.809 1.00 35.51 C ATOM 167 C SER A 308 21.369 8.196 -12.171 1.00 24.53 C ATOM 168 O SER A 308 20.506 8.414 -11.286 1.00 72.34 O ATOM 169 CB SER A 308 22.646 6.098 -12.110 1.00 4.12 C ATOM 170 OG SER A 308 21.991 5.362 -11.071 1.00 60.11 O ATOM 0 H SER A 308 22.484 7.287 -9.762 1.00 61.13 H new ATOM 0 HA SER A 308 23.523 8.017 -12.382 1.00 35.51 H new ATOM 0 HB2 SER A 308 22.129 5.929 -13.055 1.00 4.12 H new ATOM 0 HB3 SER A 308 23.663 5.726 -12.232 1.00 4.12 H new ATOM 0 HG SER A 308 21.549 5.985 -10.457 1.00 60.11 H new ATOM 176 N PHE A 309 21.150 8.423 -13.470 1.00 52.35 N ATOM 177 CA PHE A 309 19.895 8.948 -13.936 1.00 15.31 C ATOM 178 C PHE A 309 18.890 7.841 -13.874 1.00 53.04 C ATOM 179 O PHE A 309 19.234 6.666 -13.677 1.00 11.05 O ATOM 180 CB PHE A 309 19.933 9.445 -15.402 1.00 5.01 C ATOM 181 CG PHE A 309 21.143 10.254 -15.751 1.00 44.54 C ATOM 182 CD1 PHE A 309 22.110 9.746 -16.595 1.00 3.12 C ATOM 183 CD2 PHE A 309 21.306 11.524 -15.242 1.00 33.21 C ATOM 184 CE1 PHE A 309 23.209 10.492 -16.918 1.00 54.11 C ATOM 185 CE2 PHE A 309 22.411 12.268 -15.569 1.00 40.42 C ATOM 186 CZ PHE A 309 23.361 11.753 -16.407 1.00 60.35 C ATOM 0 H PHE A 309 21.835 8.246 -14.205 1.00 52.35 H new ATOM 0 HA PHE A 309 19.649 9.801 -13.303 1.00 15.31 H new ATOM 0 HB2 PHE A 309 19.884 8.582 -16.066 1.00 5.01 H new ATOM 0 HB3 PHE A 309 19.043 10.045 -15.592 1.00 5.01 H new ATOM 0 HD1 PHE A 309 21.998 8.752 -17.003 1.00 3.12 H new ATOM 0 HD2 PHE A 309 20.558 11.937 -14.581 1.00 33.21 H new ATOM 0 HE1 PHE A 309 23.960 10.085 -17.579 1.00 54.11 H new ATOM 0 HE2 PHE A 309 22.531 13.262 -15.164 1.00 40.42 H new ATOM 0 HZ PHE A 309 24.230 12.340 -16.665 1.00 60.35 H new ATOM 196 N LYS A 310 17.609 8.209 -13.917 1.00 32.30 N ATOM 197 CA LYS A 310 16.559 7.237 -13.963 1.00 34.31 C ATOM 198 C LYS A 310 16.488 6.719 -15.361 1.00 32.34 C ATOM 199 O LYS A 310 16.470 7.483 -16.331 1.00 3.50 O ATOM 200 CB LYS A 310 15.178 7.782 -13.562 1.00 2.30 C ATOM 201 CG LYS A 310 14.953 9.237 -13.947 1.00 31.25 C ATOM 202 CD LYS A 310 13.586 9.474 -14.548 1.00 21.25 C ATOM 203 CE LYS A 310 12.971 10.807 -14.156 1.00 52.41 C ATOM 204 NZ LYS A 310 12.801 10.888 -12.690 1.00 3.02 N ATOM 0 H LYS A 310 17.291 9.178 -13.920 1.00 32.30 H new ATOM 0 HA LYS A 310 16.799 6.461 -13.236 1.00 34.31 H new ATOM 0 HB2 LYS A 310 14.407 7.169 -14.029 1.00 2.30 H new ATOM 0 HB3 LYS A 310 15.057 7.679 -12.484 1.00 2.30 H new ATOM 0 HG2 LYS A 310 15.072 9.865 -13.064 1.00 31.25 H new ATOM 0 HG3 LYS A 310 15.718 9.543 -14.661 1.00 31.25 H new ATOM 0 HD2 LYS A 310 13.662 9.424 -15.634 1.00 21.25 H new ATOM 0 HD3 LYS A 310 12.918 8.670 -14.238 1.00 21.25 H new ATOM 0 HE2 LYS A 310 13.607 11.623 -14.500 1.00 52.41 H new ATOM 0 HE3 LYS A 310 12.005 10.927 -14.647 1.00 52.41 H new ATOM 0 HZ1 LYS A 310 11.787 10.917 -12.459 1.00 3.02 H new ATOM 0 HZ2 LYS A 310 13.234 10.055 -12.244 1.00 3.02 H new ATOM 0 HZ3 LYS A 310 13.262 11.750 -12.334 1.00 3.02 H new ATOM 218 N SER A 311 16.466 5.401 -15.475 1.00 11.14 N ATOM 219 CA SER A 311 16.474 4.747 -16.731 1.00 22.54 C ATOM 220 C SER A 311 15.349 3.740 -16.722 1.00 32.23 C ATOM 221 O SER A 311 15.452 2.691 -17.338 1.00 4.30 O ATOM 222 CB SER A 311 17.823 3.981 -16.962 1.00 2.43 C ATOM 223 OG SER A 311 18.713 4.170 -15.837 1.00 54.22 O ATOM 0 H SER A 311 16.442 4.767 -14.677 1.00 11.14 H new ATOM 0 HA SER A 311 16.358 5.485 -17.525 1.00 22.54 H new ATOM 0 HB2 SER A 311 17.625 2.918 -17.102 1.00 2.43 H new ATOM 0 HB3 SER A 311 18.300 4.339 -17.874 1.00 2.43 H new ATOM 0 HG SER A 311 19.549 3.684 -15.996 1.00 54.22 H new ATOM 229 N CYS A 312 14.232 4.034 -16.034 1.00 60.44 N ATOM 230 CA CYS A 312 13.166 3.056 -15.973 1.00 23.43 C ATOM 231 C CYS A 312 11.876 3.771 -15.784 1.00 41.45 C ATOM 232 O CYS A 312 11.695 4.539 -14.795 1.00 72.14 O ATOM 233 CB CYS A 312 13.279 2.050 -14.793 1.00 35.42 C ATOM 234 SG CYS A 312 14.642 0.864 -14.965 1.00 32.40 S ATOM 0 H CYS A 312 14.059 4.907 -15.536 1.00 60.44 H new ATOM 0 HA CYS A 312 13.231 2.494 -16.905 1.00 23.43 H new ATOM 0 HB2 CYS A 312 13.410 2.607 -13.865 1.00 35.42 H new ATOM 0 HB3 CYS A 312 12.341 1.501 -14.706 1.00 35.42 H new ATOM 0 HG CYS A 312 15.385 1.200 -15.978 1.00 32.40 H new ATOM 240 N VAL A 313 10.942 3.522 -16.729 1.00 23.14 N ATOM 241 CA VAL A 313 9.599 3.977 -16.630 1.00 42.01 C ATOM 242 C VAL A 313 8.897 2.789 -16.061 1.00 22.21 C ATOM 243 O VAL A 313 9.056 1.670 -16.557 1.00 72.23 O ATOM 244 CB VAL A 313 8.943 4.295 -17.978 1.00 21.50 C ATOM 245 CG1 VAL A 313 7.621 5.058 -17.735 1.00 43.32 C ATOM 246 CG2 VAL A 313 9.923 5.089 -18.869 1.00 23.42 C ATOM 0 H VAL A 313 11.134 2.991 -17.578 1.00 23.14 H new ATOM 0 HA VAL A 313 9.552 4.900 -16.053 1.00 42.01 H new ATOM 0 HB VAL A 313 8.704 3.373 -18.508 1.00 21.50 H new ATOM 0 HG11 VAL A 313 7.151 5.286 -18.692 1.00 43.32 H new ATOM 0 HG12 VAL A 313 6.949 4.441 -17.139 1.00 43.32 H new ATOM 0 HG13 VAL A 313 7.829 5.986 -17.203 1.00 43.32 H new ATOM 0 HG21 VAL A 313 9.448 5.310 -19.825 1.00 23.42 H new ATOM 0 HG22 VAL A 313 10.192 6.022 -18.373 1.00 23.42 H new ATOM 0 HG23 VAL A 313 10.822 4.496 -19.039 1.00 23.42 H new ATOM 256 N PHE A 314 8.141 2.984 -15.002 1.00 53.34 N ATOM 257 CA PHE A 314 7.459 1.884 -14.394 1.00 71.45 C ATOM 258 C PHE A 314 6.093 1.855 -14.964 1.00 24.23 C ATOM 259 O PHE A 314 5.295 2.827 -14.782 1.00 41.12 O ATOM 260 CB PHE A 314 7.371 1.995 -12.861 1.00 11.23 C ATOM 261 CG PHE A 314 8.690 1.754 -12.165 1.00 73.15 C ATOM 262 CD1 PHE A 314 9.557 0.758 -12.604 1.00 13.03 C ATOM 263 CD2 PHE A 314 9.062 2.513 -11.071 1.00 54.02 C ATOM 264 CE1 PHE A 314 10.742 0.536 -11.966 1.00 25.54 C ATOM 265 CE2 PHE A 314 10.261 2.280 -10.439 1.00 54.21 C ATOM 266 CZ PHE A 314 11.095 1.291 -10.889 1.00 0.53 C ATOM 0 H PHE A 314 7.990 3.888 -14.555 1.00 53.34 H new ATOM 0 HA PHE A 314 8.018 0.971 -14.600 1.00 71.45 H new ATOM 0 HB2 PHE A 314 7.005 2.987 -12.596 1.00 11.23 H new ATOM 0 HB3 PHE A 314 6.638 1.277 -12.494 1.00 11.23 H new ATOM 0 HD1 PHE A 314 9.289 0.155 -13.459 1.00 13.03 H new ATOM 0 HD2 PHE A 314 8.408 3.293 -10.711 1.00 54.02 H new ATOM 0 HE1 PHE A 314 11.404 -0.242 -12.317 1.00 25.54 H new ATOM 0 HE2 PHE A 314 10.546 2.878 -9.586 1.00 54.21 H new ATOM 0 HZ PHE A 314 12.035 1.110 -10.389 1.00 0.53 H new ATOM 276 N LEU A 315 5.752 0.729 -15.660 1.00 41.41 N ATOM 277 CA LEU A 315 4.457 0.623 -16.255 1.00 40.44 C ATOM 278 C LEU A 315 3.554 0.261 -15.141 1.00 63.54 C ATOM 279 O LEU A 315 3.569 -0.858 -14.630 1.00 3.15 O ATOM 280 CB LEU A 315 4.380 -0.532 -17.294 1.00 75.44 C ATOM 281 CG LEU A 315 3.419 -0.287 -18.475 1.00 13.32 C ATOM 282 CD1 LEU A 315 3.694 -1.254 -19.634 1.00 22.15 C ATOM 283 CD2 LEU A 315 1.939 -0.330 -18.054 1.00 54.14 C ATOM 0 H LEU A 315 6.362 -0.076 -15.800 1.00 41.41 H new ATOM 0 HA LEU A 315 4.206 1.553 -16.766 1.00 40.44 H new ATOM 0 HB2 LEU A 315 5.380 -0.711 -17.690 1.00 75.44 H new ATOM 0 HB3 LEU A 315 4.074 -1.443 -16.780 1.00 75.44 H new ATOM 0 HG LEU A 315 3.616 0.726 -18.827 1.00 13.32 H new ATOM 0 HD11 LEU A 315 2.998 -1.053 -20.449 1.00 22.15 H new ATOM 0 HD12 LEU A 315 4.716 -1.117 -19.987 1.00 22.15 H new ATOM 0 HD13 LEU A 315 3.563 -2.280 -19.291 1.00 22.15 H new ATOM 0 HD21 LEU A 315 1.308 -0.151 -18.924 1.00 54.14 H new ATOM 0 HD22 LEU A 315 1.709 -1.309 -17.634 1.00 54.14 H new ATOM 0 HD23 LEU A 315 1.751 0.440 -17.305 1.00 54.14 H new ATOM 295 N GLU A 316 2.923 1.256 -14.619 1.00 75.43 N ATOM 296 CA GLU A 316 1.841 1.117 -13.750 1.00 15.30 C ATOM 297 C GLU A 316 0.969 2.254 -14.112 1.00 13.31 C ATOM 298 O GLU A 316 -0.140 2.151 -14.599 1.00 42.02 O ATOM 299 CB GLU A 316 2.208 1.145 -12.251 1.00 32.43 C ATOM 300 CG GLU A 316 3.729 1.225 -11.993 1.00 3.53 C ATOM 301 CD GLU A 316 3.963 1.635 -10.568 1.00 41.11 C ATOM 302 OE1 GLU A 316 4.763 1.007 -9.895 1.00 20.13 O ATOM 303 OE2 GLU A 316 3.396 2.684 -10.147 1.00 71.34 O ATOM 0 H GLU A 316 3.171 2.228 -14.805 1.00 75.43 H new ATOM 0 HA GLU A 316 1.374 0.139 -13.864 1.00 15.30 H new ATOM 0 HB2 GLU A 316 1.722 2.000 -11.781 1.00 32.43 H new ATOM 0 HB3 GLU A 316 1.812 0.250 -11.771 1.00 32.43 H new ATOM 0 HG2 GLU A 316 4.195 0.259 -12.188 1.00 3.53 H new ATOM 0 HG3 GLU A 316 4.189 1.944 -12.672 1.00 3.53 H new ATOM 310 N CYS A 317 1.604 3.412 -13.831 1.00 53.42 N ATOM 311 CA CYS A 317 1.044 4.742 -13.856 1.00 43.05 C ATOM 312 C CYS A 317 1.840 5.591 -14.844 1.00 2.30 C ATOM 313 O CYS A 317 1.409 6.674 -15.190 1.00 52.42 O ATOM 314 CB CYS A 317 1.274 5.391 -12.461 1.00 31.35 C ATOM 315 SG CYS A 317 2.953 4.873 -11.885 1.00 24.30 S ATOM 0 H CYS A 317 2.589 3.421 -13.565 1.00 53.42 H new ATOM 0 HA CYS A 317 -0.012 4.690 -14.122 1.00 43.05 H new ATOM 0 HB2 CYS A 317 1.208 6.477 -12.527 1.00 31.35 H new ATOM 0 HB3 CYS A 317 0.509 5.067 -11.756 1.00 31.35 H new ATOM 0 HG CYS A 317 2.845 3.830 -11.116 1.00 24.30 H new ATOM 320 N GLY A 318 3.051 5.126 -15.310 1.00 52.45 N ATOM 321 CA GLY A 318 3.840 5.961 -16.224 1.00 33.10 C ATOM 322 C GLY A 318 4.805 6.844 -15.459 1.00 72.43 C ATOM 323 O GLY A 318 5.260 7.864 -15.984 1.00 4.22 O ATOM 0 H GLY A 318 3.465 4.225 -15.071 1.00 52.45 H new ATOM 0 HA2 GLY A 318 4.393 5.326 -16.916 1.00 33.10 H new ATOM 0 HA3 GLY A 318 3.173 6.580 -16.824 1.00 33.10 H new ATOM 327 N HIS A 319 5.143 6.494 -14.188 1.00 34.30 N ATOM 328 CA HIS A 319 6.120 7.293 -13.429 1.00 21.20 C ATOM 329 C HIS A 319 7.475 6.812 -13.887 1.00 62.21 C ATOM 330 O HIS A 319 7.659 5.610 -14.072 1.00 54.24 O ATOM 331 CB HIS A 319 6.042 7.091 -11.879 1.00 11.44 C ATOM 332 CG HIS A 319 5.251 8.163 -11.109 1.00 55.21 C ATOM 333 ND1 HIS A 319 4.378 7.791 -10.071 1.00 71.11 N ATOM 334 CD2 HIS A 319 5.250 9.517 -11.253 1.00 41.04 C ATOM 335 CE1 HIS A 319 3.883 8.915 -9.631 1.00 32.43 C ATOM 336 NE2 HIS A 319 4.377 9.991 -10.303 1.00 24.34 N ATOM 0 H HIS A 319 4.763 5.690 -13.689 1.00 34.30 H new ATOM 0 HA HIS A 319 5.923 8.349 -13.612 1.00 21.20 H new ATOM 0 HB2 HIS A 319 5.591 6.119 -11.679 1.00 11.44 H new ATOM 0 HB3 HIS A 319 7.057 7.059 -11.483 1.00 11.44 H new ATOM 0 HD1 HIS A 319 4.176 6.849 -9.736 1.00 71.11 H new ATOM 0 HD2 HIS A 319 5.817 10.098 -11.965 1.00 41.04 H new ATOM 0 HE1 HIS A 319 3.165 8.984 -8.827 1.00 32.43 H new ATOM 344 N VAL A 320 8.452 7.720 -13.998 1.00 23.20 N ATOM 345 CA VAL A 320 9.792 7.362 -14.424 1.00 11.20 C ATOM 346 C VAL A 320 10.622 7.754 -13.254 1.00 73.52 C ATOM 347 O VAL A 320 10.599 8.920 -12.868 1.00 5.12 O ATOM 348 CB VAL A 320 10.262 8.157 -15.643 1.00 73.32 C ATOM 349 CG1 VAL A 320 11.414 7.401 -16.326 1.00 52.12 C ATOM 350 CG2 VAL A 320 9.064 8.366 -16.596 1.00 42.11 C ATOM 0 H VAL A 320 8.329 8.712 -13.795 1.00 23.20 H new ATOM 0 HA VAL A 320 9.851 6.313 -14.713 1.00 11.20 H new ATOM 0 HB VAL A 320 10.635 9.138 -15.348 1.00 73.32 H new ATOM 0 HG11 VAL A 320 11.753 7.963 -17.196 1.00 52.12 H new ATOM 0 HG12 VAL A 320 12.240 7.285 -15.624 1.00 52.12 H new ATOM 0 HG13 VAL A 320 11.067 6.418 -16.643 1.00 52.12 H new ATOM 0 HG21 VAL A 320 9.388 8.932 -17.469 1.00 42.11 H new ATOM 0 HG22 VAL A 320 8.679 7.397 -16.914 1.00 42.11 H new ATOM 0 HG23 VAL A 320 8.279 8.916 -16.078 1.00 42.11 H new ATOM 360 N CYS A 321 11.332 6.800 -12.586 1.00 65.43 N ATOM 361 CA CYS A 321 12.021 7.243 -11.374 1.00 0.22 C ATOM 362 C CYS A 321 13.218 6.385 -11.014 1.00 51.53 C ATOM 363 O CYS A 321 14.100 6.856 -10.274 1.00 51.33 O ATOM 364 CB CYS A 321 11.076 7.312 -10.135 1.00 24.13 C ATOM 365 SG CYS A 321 9.562 6.290 -10.332 1.00 22.10 S ATOM 0 H CYS A 321 11.430 5.818 -12.844 1.00 65.43 H new ATOM 0 HA CYS A 321 12.370 8.245 -11.621 1.00 0.22 H new ATOM 0 HB2 CYS A 321 11.620 6.980 -9.251 1.00 24.13 H new ATOM 0 HB3 CYS A 321 10.788 8.349 -9.961 1.00 24.13 H new ATOM 0 HG CYS A 321 9.898 5.047 -10.513 1.00 22.10 H new ATOM 371 N SER A 322 13.332 5.132 -11.499 1.00 34.11 N ATOM 372 CA SER A 322 14.442 4.307 -11.038 1.00 22.42 C ATOM 373 C SER A 322 15.382 4.097 -12.162 1.00 62.14 C ATOM 374 O SER A 322 15.157 4.531 -13.242 1.00 5.32 O ATOM 375 CB SER A 322 14.048 2.932 -10.435 1.00 51.01 C ATOM 376 OG SER A 322 15.074 2.486 -9.513 1.00 44.43 O ATOM 0 H SER A 322 12.702 4.696 -12.173 1.00 34.11 H new ATOM 0 HA SER A 322 14.897 4.860 -10.216 1.00 22.42 H new ATOM 0 HB2 SER A 322 13.092 3.012 -9.918 1.00 51.01 H new ATOM 0 HB3 SER A 322 13.919 2.199 -11.232 1.00 51.01 H new ATOM 0 HG SER A 322 14.819 1.619 -9.134 1.00 44.43 H new ATOM 382 N CYS A 323 16.492 3.405 -11.866 1.00 5.25 N ATOM 383 CA CYS A 323 17.530 3.148 -12.834 1.00 1.21 C ATOM 384 C CYS A 323 17.622 1.672 -12.858 1.00 1.33 C ATOM 385 O CYS A 323 17.374 1.049 -11.823 1.00 5.33 O ATOM 386 CB CYS A 323 18.935 3.844 -12.515 1.00 11.13 C ATOM 387 SG CYS A 323 20.025 3.018 -11.287 1.00 60.31 S ATOM 0 H CYS A 323 16.681 3.014 -10.943 1.00 5.25 H new ATOM 0 HA CYS A 323 17.280 3.584 -13.801 1.00 1.21 H new ATOM 0 HB2 CYS A 323 19.487 3.933 -13.450 1.00 11.13 H new ATOM 0 HB3 CYS A 323 18.738 4.857 -12.164 1.00 11.13 H new ATOM 0 HG CYS A 323 21.010 3.809 -10.980 1.00 60.31 H new ATOM 392 N THR A 324 17.980 1.089 -14.013 1.00 73.12 N ATOM 393 CA THR A 324 17.939 -0.359 -14.245 1.00 14.10 C ATOM 394 C THR A 324 18.592 -1.138 -13.131 1.00 0.50 C ATOM 395 O THR A 324 17.980 -2.021 -12.552 1.00 11.40 O ATOM 396 CB THR A 324 18.574 -0.755 -15.562 1.00 24.21 C ATOM 397 OG1 THR A 324 18.795 0.410 -16.367 1.00 40.33 O ATOM 398 CG2 THR A 324 17.629 -1.724 -16.281 1.00 22.34 C ATOM 0 H THR A 324 18.310 1.618 -14.820 1.00 73.12 H new ATOM 0 HA THR A 324 16.879 -0.611 -14.278 1.00 14.10 H new ATOM 0 HB THR A 324 19.536 -1.237 -15.386 1.00 24.21 H new ATOM 0 HG1 THR A 324 17.935 0.826 -16.583 1.00 40.33 H new ATOM 0 HG21 THR A 324 18.068 -2.022 -17.233 1.00 22.34 H new ATOM 0 HG22 THR A 324 17.473 -2.607 -15.661 1.00 22.34 H new ATOM 0 HG23 THR A 324 16.672 -1.233 -16.461 1.00 22.34 H new ATOM 406 N GLU A 325 19.837 -0.789 -12.782 1.00 32.31 N ATOM 407 CA GLU A 325 20.575 -1.559 -11.800 1.00 3.13 C ATOM 408 C GLU A 325 19.927 -1.445 -10.431 1.00 73.11 C ATOM 409 O GLU A 325 19.987 -2.354 -9.662 1.00 53.33 O ATOM 410 CB GLU A 325 22.036 -1.128 -11.693 1.00 13.20 C ATOM 411 CG GLU A 325 22.829 -1.373 -12.995 1.00 20.24 C ATOM 412 CD GLU A 325 24.244 -0.853 -12.806 1.00 23.20 C ATOM 413 OE1 GLU A 325 24.400 0.190 -12.089 1.00 0.43 O ATOM 414 OE2 GLU A 325 25.199 -1.471 -13.363 1.00 1.21 O ATOM 0 H GLU A 325 20.340 0.012 -13.165 1.00 32.31 H new ATOM 0 HA GLU A 325 20.550 -2.594 -12.142 1.00 3.13 H new ATOM 0 HB2 GLU A 325 22.080 -0.069 -11.440 1.00 13.20 H new ATOM 0 HB3 GLU A 325 22.511 -1.671 -10.876 1.00 13.20 H new ATOM 0 HG2 GLU A 325 22.846 -2.436 -13.233 1.00 20.24 H new ATOM 0 HG3 GLU A 325 22.348 -0.866 -13.832 1.00 20.24 H new ATOM 421 N CYS A 326 19.276 -0.305 -10.126 1.00 11.31 N ATOM 422 CA CYS A 326 18.626 -0.141 -8.805 1.00 73.35 C ATOM 423 C CYS A 326 17.478 -1.120 -8.736 1.00 74.41 C ATOM 424 O CYS A 326 17.268 -1.779 -7.726 1.00 34.23 O ATOM 425 CB CYS A 326 18.021 1.281 -8.558 1.00 12.13 C ATOM 426 SG CYS A 326 19.085 2.407 -7.595 1.00 12.13 S ATOM 0 H CYS A 326 19.185 0.495 -10.753 1.00 11.31 H new ATOM 0 HA CYS A 326 19.399 -0.304 -8.054 1.00 73.35 H new ATOM 0 HB2 CYS A 326 17.807 1.742 -9.522 1.00 12.13 H new ATOM 0 HB3 CYS A 326 17.069 1.170 -8.039 1.00 12.13 H new ATOM 0 HG CYS A 326 18.874 3.633 -7.974 1.00 12.13 H new ATOM 431 N TYR A 327 16.703 -1.194 -9.835 1.00 1.14 N ATOM 432 CA TYR A 327 15.529 -2.043 -9.892 1.00 53.51 C ATOM 433 C TYR A 327 15.987 -3.486 -9.822 1.00 40.03 C ATOM 434 O TYR A 327 15.764 -4.177 -8.836 1.00 65.21 O ATOM 435 CB TYR A 327 14.736 -1.808 -11.230 1.00 2.03 C ATOM 436 CG TYR A 327 13.565 -2.728 -11.520 1.00 15.30 C ATOM 437 CD1 TYR A 327 13.722 -3.826 -12.351 1.00 15.14 C ATOM 438 CD2 TYR A 327 12.316 -2.470 -10.997 1.00 22.40 C ATOM 439 CE1 TYR A 327 12.655 -4.638 -12.644 1.00 25.31 C ATOM 440 CE2 TYR A 327 11.251 -3.292 -11.290 1.00 42.42 C ATOM 441 CZ TYR A 327 11.421 -4.373 -12.115 1.00 12.12 C ATOM 442 OH TYR A 327 10.324 -5.205 -12.429 1.00 32.23 O ATOM 0 H TYR A 327 16.882 -0.669 -10.691 1.00 1.14 H new ATOM 0 HA TYR A 327 14.867 -1.806 -9.059 1.00 53.51 H new ATOM 0 HB2 TYR A 327 14.366 -0.783 -11.226 1.00 2.03 H new ATOM 0 HB3 TYR A 327 15.441 -1.889 -12.058 1.00 2.03 H new ATOM 0 HD1 TYR A 327 14.692 -4.045 -12.772 1.00 15.14 H new ATOM 0 HD2 TYR A 327 12.172 -1.616 -10.352 1.00 22.40 H new ATOM 0 HE1 TYR A 327 12.790 -5.489 -13.295 1.00 25.31 H new ATOM 0 HE2 TYR A 327 10.279 -3.084 -10.868 1.00 42.42 H new ATOM 0 HH TYR A 327 9.523 -4.877 -11.970 1.00 32.23 H new ATOM 452 N ARG A 328 16.789 -3.884 -10.830 1.00 14.23 N ATOM 453 CA ARG A 328 17.156 -5.273 -11.060 1.00 1.44 C ATOM 454 C ARG A 328 17.936 -5.828 -9.890 1.00 2.01 C ATOM 455 O ARG A 328 17.858 -7.028 -9.595 1.00 33.14 O ATOM 456 CB ARG A 328 17.996 -5.435 -12.344 1.00 60.12 C ATOM 457 CG ARG A 328 18.168 -6.876 -12.810 1.00 4.13 C ATOM 458 CD ARG A 328 19.634 -7.274 -12.912 1.00 42.02 C ATOM 459 NE ARG A 328 19.702 -8.709 -13.311 1.00 74.14 N ATOM 460 CZ ARG A 328 19.862 -9.701 -12.378 1.00 61.41 C ATOM 461 NH1 ARG A 328 19.898 -9.405 -11.033 1.00 40.03 N ATOM 462 NH2 ARG A 328 19.968 -10.996 -12.791 1.00 74.14 N ATOM 0 H ARG A 328 17.197 -3.237 -11.505 1.00 14.23 H new ATOM 0 HA ARG A 328 16.225 -5.829 -11.175 1.00 1.44 H new ATOM 0 HB2 ARG A 328 17.528 -4.861 -13.144 1.00 60.12 H new ATOM 0 HB3 ARG A 328 18.982 -5.001 -12.175 1.00 60.12 H new ATOM 0 HG2 ARG A 328 17.659 -7.544 -12.116 1.00 4.13 H new ATOM 0 HG3 ARG A 328 17.690 -7.002 -13.782 1.00 4.13 H new ATOM 0 HD2 ARG A 328 20.147 -6.651 -13.645 1.00 42.02 H new ATOM 0 HD3 ARG A 328 20.136 -7.121 -11.957 1.00 42.02 H new ATOM 0 HE ARG A 328 19.628 -8.958 -14.297 1.00 74.14 H new ATOM 0 HH11 ARG A 328 19.805 -8.438 -10.721 1.00 40.03 H new ATOM 0 HH12 ARG A 328 20.018 -10.152 -10.349 1.00 40.03 H new ATOM 0 HH21 ARG A 328 19.928 -11.219 -13.786 1.00 74.14 H new ATOM 0 HH22 ARG A 328 20.087 -11.742 -12.105 1.00 74.14 H new ATOM 476 N ALA A 329 18.671 -4.970 -9.189 1.00 34.12 N ATOM 477 CA ALA A 329 19.459 -5.423 -8.068 1.00 32.33 C ATOM 478 C ALA A 329 18.536 -5.751 -6.933 1.00 20.24 C ATOM 479 O ALA A 329 18.616 -6.830 -6.367 1.00 24.43 O ATOM 480 CB ALA A 329 20.454 -4.363 -7.550 1.00 35.35 C ATOM 0 H ALA A 329 18.732 -3.970 -9.381 1.00 34.12 H new ATOM 0 HA ALA A 329 20.029 -6.285 -8.416 1.00 32.33 H new ATOM 0 HB1 ALA A 329 21.013 -4.770 -6.707 1.00 35.35 H new ATOM 0 HB2 ALA A 329 21.146 -4.093 -8.348 1.00 35.35 H new ATOM 0 HB3 ALA A 329 19.907 -3.477 -7.228 1.00 35.35 H new ATOM 486 N LEU A 330 17.663 -4.797 -6.571 1.00 55.31 N ATOM 487 CA LEU A 330 16.783 -4.926 -5.399 1.00 12.04 C ATOM 488 C LEU A 330 15.657 -5.865 -5.728 1.00 34.21 C ATOM 489 O LEU A 330 14.795 -5.498 -6.499 1.00 64.45 O ATOM 490 CB LEU A 330 16.135 -3.555 -5.039 1.00 2.21 C ATOM 491 CG LEU A 330 15.132 -3.577 -3.859 1.00 11.05 C ATOM 492 CD1 LEU A 330 15.613 -4.421 -2.662 1.00 21.32 C ATOM 493 CD2 LEU A 330 14.716 -2.154 -3.427 1.00 35.24 C ATOM 0 H LEU A 330 17.548 -3.920 -7.079 1.00 55.31 H new ATOM 0 HA LEU A 330 17.385 -5.290 -4.566 1.00 12.04 H new ATOM 0 HB2 LEU A 330 16.931 -2.848 -4.803 1.00 2.21 H new ATOM 0 HB3 LEU A 330 15.622 -3.173 -5.922 1.00 2.21 H new ATOM 0 HG LEU A 330 14.242 -4.078 -4.239 1.00 11.05 H new ATOM 0 HD11 LEU A 330 14.863 -4.393 -1.872 1.00 21.32 H new ATOM 0 HD12 LEU A 330 15.765 -5.452 -2.981 1.00 21.32 H new ATOM 0 HD13 LEU A 330 16.552 -4.016 -2.285 1.00 21.32 H new ATOM 0 HD21 LEU A 330 14.012 -2.217 -2.597 1.00 35.24 H new ATOM 0 HD22 LEU A 330 15.598 -1.597 -3.113 1.00 35.24 H new ATOM 0 HD23 LEU A 330 14.243 -1.643 -4.266 1.00 35.24 H new ATOM 505 N PRO A 331 15.599 -7.092 -5.186 1.00 43.45 N ATOM 506 CA PRO A 331 14.439 -7.891 -5.440 1.00 14.23 C ATOM 507 C PRO A 331 13.445 -7.820 -4.313 1.00 32.41 C ATOM 508 O PRO A 331 13.701 -8.246 -3.178 1.00 72.24 O ATOM 509 CB PRO A 331 15.040 -9.301 -5.522 1.00 20.10 C ATOM 510 CG PRO A 331 16.292 -9.245 -4.613 1.00 42.23 C ATOM 511 CD PRO A 331 16.540 -7.752 -4.303 1.00 11.40 C ATOM 0 HA PRO A 331 13.890 -7.573 -6.326 1.00 14.23 H new ATOM 0 HB2 PRO A 331 14.332 -10.054 -5.176 1.00 20.10 H new ATOM 0 HB3 PRO A 331 15.305 -9.560 -6.547 1.00 20.10 H new ATOM 0 HG2 PRO A 331 16.131 -9.811 -3.695 1.00 42.23 H new ATOM 0 HG3 PRO A 331 17.154 -9.686 -5.112 1.00 42.23 H new ATOM 0 HD2 PRO A 331 16.349 -7.517 -3.256 1.00 11.40 H new ATOM 0 HD3 PRO A 331 17.569 -7.459 -4.513 1.00 11.40 H new ATOM 519 N GLU A 332 12.311 -7.266 -4.617 1.00 4.04 N ATOM 520 CA GLU A 332 11.142 -7.307 -3.800 1.00 11.33 C ATOM 521 C GLU A 332 10.102 -7.239 -4.835 1.00 1.43 C ATOM 522 O GLU A 332 10.437 -7.101 -6.023 1.00 51.41 O ATOM 523 CB GLU A 332 10.997 -6.086 -2.828 1.00 42.54 C ATOM 524 CG GLU A 332 11.954 -4.934 -3.145 1.00 31.41 C ATOM 525 CD GLU A 332 11.455 -3.672 -2.462 1.00 12.14 C ATOM 526 OE1 GLU A 332 10.364 -3.183 -2.850 1.00 22.30 O ATOM 527 OE2 GLU A 332 12.159 -3.164 -1.542 1.00 13.13 O ATOM 0 H GLU A 332 12.172 -6.748 -5.485 1.00 4.04 H new ATOM 0 HA GLU A 332 11.123 -8.171 -3.135 1.00 11.33 H new ATOM 0 HB2 GLU A 332 9.972 -5.718 -2.871 1.00 42.54 H new ATOM 0 HB3 GLU A 332 11.173 -6.423 -1.806 1.00 42.54 H new ATOM 0 HG2 GLU A 332 12.960 -5.175 -2.801 1.00 31.41 H new ATOM 0 HG3 GLU A 332 12.014 -4.780 -4.222 1.00 31.41 H new ATOM 534 N PRO A 333 8.840 -7.308 -4.486 1.00 43.41 N ATOM 535 CA PRO A 333 7.884 -6.737 -5.391 1.00 0.21 C ATOM 536 C PRO A 333 7.997 -5.255 -5.151 1.00 55.03 C ATOM 537 O PRO A 333 7.782 -4.790 -4.018 1.00 73.34 O ATOM 538 CB PRO A 333 6.520 -7.275 -4.923 1.00 53.41 C ATOM 539 CG PRO A 333 6.743 -7.793 -3.490 1.00 33.34 C ATOM 540 CD PRO A 333 8.258 -7.970 -3.308 1.00 61.22 C ATOM 0 HA PRO A 333 8.024 -6.966 -6.448 1.00 0.21 H new ATOM 0 HB2 PRO A 333 5.763 -6.491 -4.942 1.00 53.41 H new ATOM 0 HB3 PRO A 333 6.169 -8.073 -5.577 1.00 53.41 H new ATOM 0 HG2 PRO A 333 6.346 -7.088 -2.759 1.00 33.34 H new ATOM 0 HG3 PRO A 333 6.223 -8.738 -3.336 1.00 33.34 H new ATOM 0 HD2 PRO A 333 8.604 -7.512 -2.381 1.00 61.22 H new ATOM 0 HD3 PRO A 333 8.534 -9.024 -3.266 1.00 61.22 H new ATOM 548 N LYS A 334 8.349 -4.488 -6.177 1.00 63.34 N ATOM 549 CA LYS A 334 8.666 -3.116 -5.944 1.00 42.33 C ATOM 550 C LYS A 334 7.470 -2.294 -6.123 1.00 74.32 C ATOM 551 O LYS A 334 6.575 -2.608 -6.910 1.00 41.42 O ATOM 552 CB LYS A 334 9.772 -2.581 -6.864 1.00 1.23 C ATOM 553 CG LYS A 334 11.167 -3.006 -6.419 1.00 33.31 C ATOM 554 CD LYS A 334 12.040 -3.465 -7.569 1.00 65.11 C ATOM 555 CE LYS A 334 11.986 -4.968 -7.787 1.00 3.41 C ATOM 556 NZ LYS A 334 12.684 -5.331 -9.033 1.00 42.02 N ATOM 0 H LYS A 334 8.416 -4.797 -7.147 1.00 63.34 H new ATOM 0 HA LYS A 334 9.036 -3.058 -4.920 1.00 42.33 H new ATOM 0 HB2 LYS A 334 9.596 -2.935 -7.880 1.00 1.23 H new ATOM 0 HB3 LYS A 334 9.720 -1.493 -6.892 1.00 1.23 H new ATOM 0 HG2 LYS A 334 11.651 -2.171 -5.913 1.00 33.31 H new ATOM 0 HG3 LYS A 334 11.080 -3.813 -5.691 1.00 33.31 H new ATOM 0 HD2 LYS A 334 11.726 -2.959 -8.482 1.00 65.11 H new ATOM 0 HD3 LYS A 334 13.071 -3.167 -7.378 1.00 65.11 H new ATOM 0 HE2 LYS A 334 12.446 -5.481 -6.942 1.00 3.41 H new ATOM 0 HE3 LYS A 334 10.948 -5.298 -7.834 1.00 3.41 H new ATOM 0 HZ1 LYS A 334 12.552 -6.345 -9.222 1.00 42.02 H new ATOM 0 HZ2 LYS A 334 12.294 -4.778 -9.823 1.00 42.02 H new ATOM 0 HZ3 LYS A 334 13.699 -5.126 -8.935 1.00 42.02 H new ATOM 570 N LYS A 335 7.442 -1.208 -5.368 1.00 53.21 N ATOM 571 CA LYS A 335 6.396 -0.273 -5.435 1.00 2.12 C ATOM 572 C LYS A 335 6.990 0.948 -6.042 1.00 32.14 C ATOM 573 O LYS A 335 8.186 1.216 -5.905 1.00 5.11 O ATOM 574 CB LYS A 335 5.820 0.109 -4.052 1.00 11.43 C ATOM 575 CG LYS A 335 5.444 -1.102 -3.195 1.00 64.11 C ATOM 576 CD LYS A 335 4.129 -1.778 -3.624 1.00 32.13 C ATOM 577 CE LYS A 335 4.273 -3.273 -3.936 1.00 3.03 C ATOM 578 NZ LYS A 335 5.082 -3.945 -2.899 1.00 3.33 N ATOM 0 H LYS A 335 8.168 -0.973 -4.691 1.00 53.21 H new ATOM 0 HA LYS A 335 5.572 -0.703 -6.005 1.00 2.12 H new ATOM 0 HB2 LYS A 335 6.553 0.711 -3.515 1.00 11.43 H new ATOM 0 HB3 LYS A 335 4.937 0.733 -4.194 1.00 11.43 H new ATOM 0 HG2 LYS A 335 6.251 -1.834 -3.242 1.00 64.11 H new ATOM 0 HG3 LYS A 335 5.358 -0.788 -2.155 1.00 64.11 H new ATOM 0 HD2 LYS A 335 3.391 -1.651 -2.832 1.00 32.13 H new ATOM 0 HD3 LYS A 335 3.740 -1.268 -4.506 1.00 32.13 H new ATOM 0 HE2 LYS A 335 3.287 -3.735 -3.992 1.00 3.03 H new ATOM 0 HE3 LYS A 335 4.742 -3.403 -4.911 1.00 3.03 H new ATOM 0 HZ1 LYS A 335 4.651 -4.861 -2.662 1.00 3.33 H new ATOM 0 HZ2 LYS A 335 6.046 -4.099 -3.256 1.00 3.33 H new ATOM 0 HZ3 LYS A 335 5.119 -3.349 -2.047 1.00 3.33 H new ATOM 592 N CYS A 336 6.142 1.702 -6.741 1.00 61.41 N ATOM 593 CA CYS A 336 6.490 2.973 -7.352 1.00 71.43 C ATOM 594 C CYS A 336 6.973 3.868 -6.229 1.00 61.25 C ATOM 595 O CYS A 336 6.199 4.200 -5.384 1.00 34.14 O ATOM 596 CB CYS A 336 5.234 3.648 -7.959 1.00 32.33 C ATOM 597 SG CYS A 336 5.581 4.707 -9.398 1.00 64.11 S ATOM 0 H CYS A 336 5.171 1.434 -6.899 1.00 61.41 H new ATOM 0 HA CYS A 336 7.233 2.819 -8.135 1.00 71.43 H new ATOM 0 HB2 CYS A 336 4.525 2.874 -8.254 1.00 32.33 H new ATOM 0 HB3 CYS A 336 4.749 4.248 -7.189 1.00 32.33 H new ATOM 0 HG CYS A 336 4.585 4.646 -10.232 1.00 64.11 H new ATOM 602 N PRO A 337 8.205 4.321 -6.255 1.00 34.42 N ATOM 603 CA PRO A 337 8.743 5.140 -5.150 1.00 21.33 C ATOM 604 C PRO A 337 8.009 6.441 -4.928 1.00 73.22 C ATOM 605 O PRO A 337 8.071 7.026 -3.856 1.00 63.54 O ATOM 606 CB PRO A 337 10.211 5.404 -5.533 1.00 45.24 C ATOM 607 CG PRO A 337 10.289 5.104 -7.024 1.00 3.53 C ATOM 608 CD PRO A 337 9.198 4.076 -7.309 1.00 43.01 C ATOM 0 HA PRO A 337 8.629 4.608 -4.205 1.00 21.33 H new ATOM 0 HB2 PRO A 337 10.495 6.435 -5.322 1.00 45.24 H new ATOM 0 HB3 PRO A 337 10.888 4.765 -4.966 1.00 45.24 H new ATOM 0 HG2 PRO A 337 10.134 6.009 -7.612 1.00 3.53 H new ATOM 0 HG3 PRO A 337 11.271 4.714 -7.292 1.00 3.53 H new ATOM 0 HD2 PRO A 337 8.770 4.212 -8.302 1.00 43.01 H new ATOM 0 HD3 PRO A 337 9.586 3.058 -7.265 1.00 43.01 H new ATOM 616 N ILE A 338 7.279 6.909 -5.952 1.00 63.43 N ATOM 617 CA ILE A 338 6.605 8.173 -5.861 1.00 31.43 C ATOM 618 C ILE A 338 5.182 7.959 -5.378 1.00 42.52 C ATOM 619 O ILE A 338 4.674 8.751 -4.615 1.00 3.14 O ATOM 620 CB ILE A 338 6.532 8.909 -7.203 1.00 53.34 C ATOM 621 CG1 ILE A 338 7.709 8.544 -8.137 1.00 0.02 C ATOM 622 CG2 ILE A 338 6.484 10.414 -6.934 1.00 15.10 C ATOM 623 CD1 ILE A 338 9.054 9.105 -7.672 1.00 54.23 C ATOM 0 H ILE A 338 7.153 6.421 -6.839 1.00 63.43 H new ATOM 0 HA ILE A 338 7.183 8.780 -5.164 1.00 31.43 H new ATOM 0 HB ILE A 338 5.627 8.597 -7.724 1.00 53.34 H new ATOM 0 HG12 ILE A 338 7.782 7.459 -8.209 1.00 0.02 H new ATOM 0 HG13 ILE A 338 7.496 8.916 -9.139 1.00 0.02 H new ATOM 0 HG21 ILE A 338 6.432 10.951 -7.881 1.00 15.10 H new ATOM 0 HG22 ILE A 338 5.604 10.649 -6.335 1.00 15.10 H new ATOM 0 HG23 ILE A 338 7.382 10.716 -6.394 1.00 15.10 H new ATOM 0 HD11 ILE A 338 9.834 8.810 -8.374 1.00 54.23 H new ATOM 0 HD12 ILE A 338 8.999 10.193 -7.627 1.00 54.23 H new ATOM 0 HD13 ILE A 338 9.289 8.713 -6.683 1.00 54.23 H new ATOM 635 N CYS A 339 4.517 6.848 -5.798 1.00 23.50 N ATOM 636 CA CYS A 339 3.069 6.752 -5.551 1.00 62.11 C ATOM 637 C CYS A 339 2.731 5.472 -4.789 1.00 22.20 C ATOM 638 O CYS A 339 1.592 5.242 -4.416 1.00 44.02 O ATOM 639 CB CYS A 339 2.238 6.833 -6.882 1.00 74.34 C ATOM 640 SG CYS A 339 2.316 5.308 -7.893 1.00 23.45 S ATOM 0 H CYS A 339 4.938 6.054 -6.281 1.00 23.50 H new ATOM 0 HA CYS A 339 2.791 7.609 -4.938 1.00 62.11 H new ATOM 0 HB2 CYS A 339 1.197 7.043 -6.638 1.00 74.34 H new ATOM 0 HB3 CYS A 339 2.601 7.671 -7.476 1.00 74.34 H new ATOM 0 HG CYS A 339 1.391 5.344 -8.805 1.00 23.45 H new ATOM 645 N ARG A 340 3.727 4.595 -4.604 1.00 0.23 N ATOM 646 CA ARG A 340 3.587 3.349 -3.851 1.00 44.01 C ATOM 647 C ARG A 340 2.617 2.353 -4.482 1.00 41.33 C ATOM 648 O ARG A 340 2.110 1.469 -3.807 1.00 40.31 O ATOM 649 CB ARG A 340 3.312 3.521 -2.346 1.00 2.21 C ATOM 650 CG ARG A 340 4.479 4.199 -1.619 1.00 62.24 C ATOM 651 CD ARG A 340 5.750 3.320 -1.547 1.00 24.30 C ATOM 652 NE ARG A 340 6.938 4.227 -1.486 1.00 41.44 N ATOM 653 CZ ARG A 340 8.212 3.733 -1.645 1.00 5.34 C ATOM 654 NH1 ARG A 340 8.415 2.394 -1.867 1.00 52.12 N ATOM 655 NH2 ARG A 340 9.281 4.583 -1.564 1.00 23.13 N ATOM 0 H ARG A 340 4.665 4.737 -4.980 1.00 0.23 H new ATOM 0 HA ARG A 340 4.585 2.916 -3.920 1.00 44.01 H new ATOM 0 HB2 ARG A 340 2.407 4.113 -2.209 1.00 2.21 H new ATOM 0 HB3 ARG A 340 3.125 2.545 -1.898 1.00 2.21 H new ATOM 0 HG2 ARG A 340 4.720 5.133 -2.126 1.00 62.24 H new ATOM 0 HG3 ARG A 340 4.167 4.457 -0.607 1.00 62.24 H new ATOM 0 HD2 ARG A 340 5.718 2.675 -0.669 1.00 24.30 H new ATOM 0 HD3 ARG A 340 5.812 2.669 -2.419 1.00 24.30 H new ATOM 0 HE ARG A 340 6.802 5.225 -1.324 1.00 41.44 H new ATOM 0 HH11 ARG A 340 7.619 1.759 -1.915 1.00 52.12 H new ATOM 0 HH12 ARG A 340 9.362 2.034 -1.984 1.00 52.12 H new ATOM 0 HH21 ARG A 340 9.131 5.576 -1.387 1.00 23.13 H new ATOM 0 HH22 ARG A 340 10.228 4.224 -1.681 1.00 23.13 H new ATOM 669 N GLN A 341 2.320 2.495 -5.795 1.00 53.15 N ATOM 670 CA GLN A 341 1.560 1.462 -6.503 1.00 53.13 C ATOM 671 C GLN A 341 2.549 0.388 -6.815 1.00 72.12 C ATOM 672 O GLN A 341 3.705 0.700 -7.085 1.00 65.32 O ATOM 673 CB GLN A 341 1.063 1.908 -7.881 1.00 23.21 C ATOM 674 CG GLN A 341 -0.164 2.809 -7.888 1.00 72.31 C ATOM 675 CD GLN A 341 -0.233 3.412 -9.292 1.00 1.15 C ATOM 676 OE1 GLN A 341 0.810 3.792 -9.865 1.00 63.43 O ATOM 677 NE2 GLN A 341 -1.427 3.482 -9.870 1.00 64.15 N ATOM 0 H GLN A 341 2.591 3.296 -6.365 1.00 53.15 H new ATOM 0 HA GLN A 341 0.708 1.187 -5.881 1.00 53.13 H new ATOM 0 HB2 GLN A 341 1.875 2.430 -8.387 1.00 23.21 H new ATOM 0 HB3 GLN A 341 0.840 1.019 -8.470 1.00 23.21 H new ATOM 0 HG2 GLN A 341 -1.067 2.241 -7.662 1.00 72.31 H new ATOM 0 HG3 GLN A 341 -0.080 3.589 -7.131 1.00 72.31 H new ATOM 0 HE21 GLN A 341 -2.256 3.161 -9.369 1.00 64.15 H new ATOM 0 HE22 GLN A 341 -1.515 3.856 -10.815 1.00 64.15 H new ATOM 686 N ALA A 342 2.110 -0.878 -6.801 1.00 72.33 N ATOM 687 CA ALA A 342 2.951 -2.006 -7.209 1.00 40.11 C ATOM 688 C ALA A 342 3.347 -1.810 -8.660 1.00 22.54 C ATOM 689 O ALA A 342 2.610 -1.184 -9.444 1.00 31.10 O ATOM 690 CB ALA A 342 2.239 -3.365 -7.091 1.00 13.42 C ATOM 0 H ALA A 342 1.170 -1.145 -6.509 1.00 72.33 H new ATOM 0 HA ALA A 342 3.812 -2.024 -6.541 1.00 40.11 H new ATOM 0 HB1 ALA A 342 2.915 -4.159 -7.408 1.00 13.42 H new ATOM 0 HB2 ALA A 342 1.943 -3.532 -6.055 1.00 13.42 H new ATOM 0 HB3 ALA A 342 1.353 -3.368 -7.726 1.00 13.42 H new ATOM 696 N ILE A 343 4.512 -2.340 -9.044 1.00 72.15 N ATOM 697 CA ILE A 343 4.985 -2.216 -10.400 1.00 61.45 C ATOM 698 C ILE A 343 4.427 -3.370 -11.181 1.00 71.34 C ATOM 699 O ILE A 343 4.436 -4.514 -10.720 1.00 40.31 O ATOM 700 CB ILE A 343 6.508 -2.192 -10.482 1.00 13.03 C ATOM 701 CG1 ILE A 343 7.044 -0.957 -9.740 1.00 23.30 C ATOM 702 CG2 ILE A 343 6.967 -2.202 -11.954 1.00 44.44 C ATOM 703 CD1 ILE A 343 8.528 -0.986 -9.516 1.00 45.33 C ATOM 0 H ILE A 343 5.136 -2.857 -8.424 1.00 72.15 H new ATOM 0 HA ILE A 343 4.647 -1.266 -10.815 1.00 61.45 H new ATOM 0 HB ILE A 343 6.910 -3.085 -10.004 1.00 13.03 H new ATOM 0 HG12 ILE A 343 6.788 -0.063 -10.309 1.00 23.30 H new ATOM 0 HG13 ILE A 343 6.541 -0.876 -8.776 1.00 23.30 H new ATOM 0 HG21 ILE A 343 8.056 -2.185 -11.996 1.00 44.44 H new ATOM 0 HG22 ILE A 343 6.599 -3.104 -12.444 1.00 44.44 H new ATOM 0 HG23 ILE A 343 6.570 -1.325 -12.465 1.00 44.44 H new ATOM 0 HD11 ILE A 343 8.834 -0.083 -8.987 1.00 45.33 H new ATOM 0 HD12 ILE A 343 8.789 -1.861 -8.921 1.00 45.33 H new ATOM 0 HD13 ILE A 343 9.040 -1.035 -10.477 1.00 45.33 H new ATOM 715 N THR A 344 3.888 -3.060 -12.379 1.00 34.40 N ATOM 716 CA THR A 344 3.299 -4.051 -13.229 1.00 43.12 C ATOM 717 C THR A 344 4.330 -4.420 -14.296 1.00 75.41 C ATOM 718 O THR A 344 4.417 -5.574 -14.719 1.00 13.44 O ATOM 719 CB THR A 344 2.012 -3.524 -13.860 1.00 21.25 C ATOM 720 OG1 THR A 344 0.958 -3.514 -12.896 1.00 55.15 O ATOM 721 CG2 THR A 344 1.614 -4.350 -15.083 1.00 63.24 C ATOM 0 H THR A 344 3.861 -2.114 -12.760 1.00 34.40 H new ATOM 0 HA THR A 344 3.029 -4.936 -12.653 1.00 43.12 H new ATOM 0 HB THR A 344 2.193 -2.503 -14.195 1.00 21.25 H new ATOM 0 HG1 THR A 344 0.138 -3.173 -13.311 1.00 55.15 H new ATOM 0 HG21 THR A 344 0.694 -3.949 -15.509 1.00 63.24 H new ATOM 0 HG22 THR A 344 2.409 -4.304 -15.827 1.00 63.24 H new ATOM 0 HG23 THR A 344 1.455 -5.387 -14.786 1.00 63.24 H new ATOM 729 N ARG A 345 5.162 -3.458 -14.703 1.00 24.51 N ATOM 730 CA ARG A 345 6.146 -3.743 -15.720 1.00 0.13 C ATOM 731 C ARG A 345 7.144 -2.661 -15.670 1.00 24.52 C ATOM 732 O ARG A 345 6.936 -1.643 -15.021 1.00 52.01 O ATOM 733 CB ARG A 345 5.570 -3.808 -17.164 1.00 40.52 C ATOM 734 CG ARG A 345 6.030 -5.031 -17.959 1.00 75.14 C ATOM 735 CD ARG A 345 5.622 -4.968 -19.431 1.00 64.11 C ATOM 736 NE ARG A 345 4.140 -5.104 -19.493 1.00 73.23 N ATOM 737 CZ ARG A 345 3.484 -5.050 -20.684 1.00 42.14 C ATOM 738 NH1 ARG A 345 4.186 -4.887 -21.853 1.00 41.43 N ATOM 739 NH2 ARG A 345 2.124 -5.180 -20.703 1.00 4.44 N ATOM 0 H ARG A 345 5.167 -2.502 -14.348 1.00 24.51 H new ATOM 0 HA ARG A 345 6.560 -4.729 -15.510 1.00 0.13 H new ATOM 0 HB2 ARG A 345 4.481 -3.810 -17.111 1.00 40.52 H new ATOM 0 HB3 ARG A 345 5.862 -2.906 -17.702 1.00 40.52 H new ATOM 0 HG2 ARG A 345 7.114 -5.116 -17.891 1.00 75.14 H new ATOM 0 HG3 ARG A 345 5.610 -5.930 -17.508 1.00 75.14 H new ATOM 0 HD2 ARG A 345 5.939 -4.025 -19.876 1.00 64.11 H new ATOM 0 HD3 ARG A 345 6.104 -5.766 -19.997 1.00 64.11 H new ATOM 0 HE ARG A 345 3.610 -5.239 -18.632 1.00 73.23 H new ATOM 0 HH11 ARG A 345 5.203 -4.806 -21.830 1.00 41.43 H new ATOM 0 HH12 ARG A 345 3.691 -4.847 -22.744 1.00 41.43 H new ATOM 0 HH21 ARG A 345 1.612 -5.316 -19.831 1.00 4.44 H new ATOM 0 HH22 ARG A 345 1.620 -5.141 -21.589 1.00 4.44 H new ATOM 753 N VAL A 346 8.261 -2.868 -16.362 1.00 34.30 N ATOM 754 CA VAL A 346 9.295 -1.894 -16.400 1.00 20.22 C ATOM 755 C VAL A 346 9.676 -1.704 -17.843 1.00 64.23 C ATOM 756 O VAL A 346 9.925 -2.665 -18.576 1.00 41.44 O ATOM 757 CB VAL A 346 10.519 -2.277 -15.556 1.00 22.53 C ATOM 758 CG1 VAL A 346 11.113 -3.631 -16.017 1.00 40.31 C ATOM 759 CG2 VAL A 346 11.541 -1.124 -15.580 1.00 44.52 C ATOM 0 H VAL A 346 8.453 -3.713 -16.900 1.00 34.30 H new ATOM 0 HA VAL A 346 8.925 -0.967 -15.961 1.00 20.22 H new ATOM 0 HB VAL A 346 10.219 -2.425 -14.519 1.00 22.53 H new ATOM 0 HG11 VAL A 346 11.978 -3.877 -15.402 1.00 40.31 H new ATOM 0 HG12 VAL A 346 10.360 -4.413 -15.914 1.00 40.31 H new ATOM 0 HG13 VAL A 346 11.419 -3.558 -17.061 1.00 40.31 H new ATOM 0 HG21 VAL A 346 12.410 -1.396 -14.981 1.00 44.52 H new ATOM 0 HG22 VAL A 346 11.853 -0.936 -16.607 1.00 44.52 H new ATOM 0 HG23 VAL A 346 11.084 -0.224 -15.169 1.00 44.52 H new