USER MOD reduce.3.24.130724 H: found=0, std=0, add=594, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 499 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 48 TYR OH : rot 30:sc= 0.67 USER MOD Set 1.2: A 52 THR OG1 : rot 98:sc= 1.78 USER MOD Single : A 14 SER OG : rot 28:sc= 0.00656 USER MOD Single : A 16 ASN : amide:sc= -0.688 K(o=-0.69,f=-0.089) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -170:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 1.32 K(o=1.3,f=-0.0034) USER MOD Single : A 33 LYS NZ :NH3+ -153:sc= 1.6 (180deg=0.0641) USER MOD Single : A 35 HIS : no HD1:sc= -0.0796 X(o=-0.08,f=-0.12) USER MOD Single : A 36 MET CE :methyl 148:sc= -1.56 (180deg=-2.8) USER MOD Single : A 43 CYS SG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 161:sc= 1.28 (180deg=1.23) USER MOD Single : A 63 MET CE :methyl 180:sc= -0.888 (180deg=-0.888) USER MOD Single : A 64 THR OG1 : rot 73:sc= 0.7 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 ASN : amide:sc= 1.62 K(o=1.6,f=-3!) USER MOD Single : A 73 THR OG1 : rot 79:sc= 0.568 USER MOD Single : A 74 LYS NZ :NH3+ 162:sc= -0.0245 (180deg=-0.241) USER MOD Single : A 77 SER OG : rot 170:sc= -0.231 USER MOD Single : A 78 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 82 THR OG1 : rot -170:sc= -0.248 USER MOD Single : A 84 TYR OH : rot 180:sc= 0 USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 179 N SER A 14 -4.354 11.918 -7.613 1.00 1.50 N ATOM 180 CA SER A 14 -3.451 12.688 -6.776 1.00 24.24 C ATOM 181 C SER A 14 -2.144 11.909 -6.678 1.00 34.21 C ATOM 182 O SER A 14 -2.106 10.708 -6.957 1.00 53.25 O ATOM 183 CB SER A 14 -4.020 12.854 -5.355 1.00 11.34 C ATOM 184 OG SER A 14 -5.287 13.488 -5.282 1.00 61.12 O ATOM 0 HA SER A 14 -3.309 13.677 -7.211 1.00 24.24 H new ATOM 0 HB2 SER A 14 -4.097 11.869 -4.895 1.00 11.34 H new ATOM 0 HB3 SER A 14 -3.309 13.429 -4.761 1.00 11.34 H new ATOM 0 HG SER A 14 -5.783 13.323 -6.111 1.00 61.12 H new ATOM 189 N GLU A 15 -1.088 12.548 -6.184 1.00 23.32 N ATOM 190 CA GLU A 15 0.193 11.913 -5.890 1.00 60.44 C ATOM 191 C GLU A 15 0.172 11.171 -4.542 1.00 21.24 C ATOM 192 O GLU A 15 1.116 11.268 -3.757 1.00 42.24 O ATOM 193 CB GLU A 15 1.320 12.954 -6.034 1.00 24.50 C ATOM 194 CG GLU A 15 1.318 14.102 -5.012 1.00 62.42 C ATOM 195 CD GLU A 15 2.453 15.101 -5.250 1.00 52.35 C ATOM 196 OE1 GLU A 15 3.589 14.697 -5.577 1.00 45.53 O ATOM 197 OE2 GLU A 15 2.237 16.309 -5.028 1.00 43.11 O ATOM 0 H GLU A 15 -1.099 13.546 -5.972 1.00 23.32 H new ATOM 0 HA GLU A 15 0.393 11.126 -6.617 1.00 60.44 H new ATOM 0 HB2 GLU A 15 2.276 12.435 -5.965 1.00 24.50 H new ATOM 0 HB3 GLU A 15 1.263 13.385 -7.034 1.00 24.50 H new ATOM 0 HG2 GLU A 15 0.363 14.625 -5.059 1.00 62.42 H new ATOM 0 HG3 GLU A 15 1.406 13.689 -4.007 1.00 62.42 H new ATOM 202 N ASN A 16 -0.917 10.468 -4.209 1.00 51.11 N ATOM 203 CA ASN A 16 -1.064 9.754 -2.930 1.00 11.31 C ATOM 204 C ASN A 16 -1.810 8.422 -3.098 1.00 52.31 C ATOM 205 O ASN A 16 -2.280 7.842 -2.121 1.00 22.31 O ATOM 206 CB ASN A 16 -1.702 10.624 -1.812 1.00 14.00 C ATOM 207 CG ASN A 16 -1.809 12.125 -2.063 1.00 20.40 C ATOM 208 OD1 ASN A 16 -2.901 12.661 -2.213 1.00 23.21 O ATOM 209 ND2 ASN A 16 -0.698 12.839 -2.167 1.00 13.42 N ATOM 0 H ASN A 16 -1.727 10.376 -4.822 1.00 51.11 H new ATOM 0 HA ASN A 16 -0.050 9.528 -2.601 1.00 11.31 H new ATOM 0 HB2 ASN A 16 -2.705 10.243 -1.620 1.00 14.00 H new ATOM 0 HB3 ASN A 16 -1.125 10.476 -0.900 1.00 14.00 H new ATOM 0 HD21 ASN A 16 -0.750 13.837 -2.372 1.00 13.42 H new ATOM 0 HD22 ASN A 16 0.210 12.391 -2.042 1.00 13.42 H new ATOM 215 N ARG A 17 -1.954 7.924 -4.330 1.00 3.33 N ATOM 216 CA ARG A 17 -2.811 6.762 -4.615 1.00 1.02 C ATOM 217 C ARG A 17 -1.955 5.556 -4.995 1.00 45.14 C ATOM 218 O ARG A 17 -0.932 5.715 -5.671 1.00 12.52 O ATOM 219 CB ARG A 17 -3.868 7.106 -5.685 1.00 24.41 C ATOM 220 CG ARG A 17 -5.111 6.191 -5.572 1.00 42.13 C ATOM 221 CD ARG A 17 -5.152 5.013 -6.565 1.00 75.43 C ATOM 222 NE ARG A 17 -6.542 4.682 -6.907 1.00 60.32 N ATOM 223 CZ ARG A 17 -7.031 3.999 -7.951 1.00 4.41 C ATOM 224 NH1 ARG A 17 -6.264 3.422 -8.876 1.00 43.14 N ATOM 225 NH2 ARG A 17 -8.348 3.922 -8.054 1.00 23.41 N ATOM 0 H ARG A 17 -1.487 8.308 -5.152 1.00 3.33 H new ATOM 0 HA ARG A 17 -3.362 6.494 -3.714 1.00 1.02 H new ATOM 0 HB2 ARG A 17 -4.171 8.147 -5.577 1.00 24.41 H new ATOM 0 HB3 ARG A 17 -3.429 7.003 -6.677 1.00 24.41 H new ATOM 0 HG2 ARG A 17 -5.158 5.793 -4.558 1.00 42.13 H new ATOM 0 HG3 ARG A 17 -6.004 6.799 -5.717 1.00 42.13 H new ATOM 0 HD2 ARG A 17 -4.600 5.271 -7.469 1.00 75.43 H new ATOM 0 HD3 ARG A 17 -4.661 4.143 -6.128 1.00 75.43 H new ATOM 0 HE ARG A 17 -7.242 5.025 -6.249 1.00 60.32 H new ATOM 0 HH11 ARG A 17 -5.248 3.488 -8.810 1.00 43.14 H new ATOM 0 HH12 ARG A 17 -6.693 2.914 -9.650 1.00 43.14 H new ATOM 0 HH21 ARG A 17 -8.941 4.371 -7.356 1.00 23.41 H new ATOM 0 HH22 ARG A 17 -8.770 3.413 -8.831 1.00 23.41 H new ATOM 236 N VAL A 18 -2.370 4.350 -4.602 1.00 61.22 N ATOM 237 CA VAL A 18 -1.585 3.126 -4.738 1.00 62.22 C ATOM 238 C VAL A 18 -2.493 1.943 -5.128 1.00 34.11 C ATOM 239 O VAL A 18 -3.717 2.026 -5.033 1.00 11.41 O ATOM 240 CB VAL A 18 -0.805 2.880 -3.426 1.00 61.23 C ATOM 241 CG1 VAL A 18 0.222 3.963 -3.124 1.00 54.14 C ATOM 242 CG2 VAL A 18 -1.663 2.784 -2.168 1.00 61.15 C ATOM 0 H VAL A 18 -3.282 4.196 -4.171 1.00 61.22 H new ATOM 0 HA VAL A 18 -0.858 3.229 -5.543 1.00 62.22 H new ATOM 0 HB VAL A 18 -0.337 1.918 -3.634 1.00 61.23 H new ATOM 0 HG11 VAL A 18 0.733 3.729 -2.190 1.00 54.14 H new ATOM 0 HG12 VAL A 18 0.950 4.011 -3.934 1.00 54.14 H new ATOM 0 HG13 VAL A 18 -0.281 4.926 -3.031 1.00 54.14 H new ATOM 0 HG21 VAL A 18 -1.023 2.611 -1.303 1.00 61.15 H new ATOM 0 HG22 VAL A 18 -2.214 3.715 -2.031 1.00 61.15 H new ATOM 0 HG23 VAL A 18 -2.367 1.958 -2.270 1.00 61.15 H new ATOM 252 N VAL A 19 -1.919 0.816 -5.563 1.00 32.30 N ATOM 253 CA VAL A 19 -2.672 -0.397 -5.897 1.00 2.30 C ATOM 254 C VAL A 19 -1.802 -1.581 -5.488 1.00 12.12 C ATOM 255 O VAL A 19 -0.643 -1.648 -5.885 1.00 73.54 O ATOM 256 CB VAL A 19 -3.020 -0.449 -7.399 1.00 34.11 C ATOM 257 CG1 VAL A 19 -3.949 -1.625 -7.733 1.00 34.13 C ATOM 258 CG2 VAL A 19 -3.708 0.829 -7.909 1.00 64.21 C ATOM 0 H VAL A 19 -0.912 0.720 -5.694 1.00 32.30 H new ATOM 0 HA VAL A 19 -3.624 -0.416 -5.367 1.00 2.30 H new ATOM 0 HB VAL A 19 -2.056 -0.564 -7.894 1.00 34.11 H new ATOM 0 HG11 VAL A 19 -4.168 -1.624 -8.801 1.00 34.13 H new ATOM 0 HG12 VAL A 19 -3.461 -2.562 -7.464 1.00 34.13 H new ATOM 0 HG13 VAL A 19 -4.878 -1.526 -7.172 1.00 34.13 H new ATOM 0 HG21 VAL A 19 -3.925 0.726 -8.972 1.00 64.21 H new ATOM 0 HG22 VAL A 19 -4.638 0.985 -7.362 1.00 64.21 H new ATOM 0 HG23 VAL A 19 -3.049 1.683 -7.755 1.00 64.21 H new ATOM 268 N VAL A 20 -2.329 -2.459 -4.648 1.00 11.15 N ATOM 269 CA VAL A 20 -1.654 -3.641 -4.146 1.00 52.32 C ATOM 270 C VAL A 20 -1.998 -4.807 -5.086 1.00 34.40 C ATOM 271 O VAL A 20 -3.115 -4.863 -5.613 1.00 11.15 O ATOM 272 CB VAL A 20 -2.128 -3.887 -2.699 1.00 35.40 C ATOM 273 CG1 VAL A 20 -1.317 -4.997 -2.033 1.00 53.24 C ATOM 274 CG2 VAL A 20 -2.002 -2.635 -1.816 1.00 11.42 C ATOM 0 H VAL A 20 -3.277 -2.361 -4.284 1.00 11.15 H new ATOM 0 HA VAL A 20 -0.570 -3.528 -4.125 1.00 52.32 H new ATOM 0 HB VAL A 20 -3.178 -4.169 -2.781 1.00 35.40 H new ATOM 0 HG11 VAL A 20 -1.674 -5.147 -1.014 1.00 53.24 H new ATOM 0 HG12 VAL A 20 -1.433 -5.922 -2.598 1.00 53.24 H new ATOM 0 HG13 VAL A 20 -0.264 -4.715 -2.010 1.00 53.24 H new ATOM 0 HG21 VAL A 20 -2.349 -2.864 -0.808 1.00 11.42 H new ATOM 0 HG22 VAL A 20 -0.959 -2.320 -1.778 1.00 11.42 H new ATOM 0 HG23 VAL A 20 -2.608 -1.832 -2.235 1.00 11.42 H new ATOM 284 N SER A 21 -1.095 -5.777 -5.255 1.00 22.10 N ATOM 285 CA SER A 21 -1.299 -6.905 -6.154 1.00 53.24 C ATOM 286 C SER A 21 -0.848 -8.187 -5.475 1.00 74.13 C ATOM 287 O SER A 21 -0.087 -8.146 -4.509 1.00 1.20 O ATOM 288 CB SER A 21 -0.524 -6.702 -7.463 1.00 13.10 C ATOM 289 OG SER A 21 -0.615 -5.383 -7.970 1.00 0.44 O ATOM 0 H SER A 21 -0.199 -5.797 -4.768 1.00 22.10 H new ATOM 0 HA SER A 21 -2.360 -6.976 -6.392 1.00 53.24 H new ATOM 0 HB2 SER A 21 0.525 -6.949 -7.298 1.00 13.10 H new ATOM 0 HB3 SER A 21 -0.901 -7.398 -8.212 1.00 13.10 H new ATOM 0 HG SER A 21 -0.101 -5.316 -8.802 1.00 0.44 H new ATOM 294 N GLY A 22 -1.279 -9.328 -6.008 1.00 51.11 N ATOM 295 CA GLY A 22 -0.887 -10.645 -5.534 1.00 22.12 C ATOM 296 C GLY A 22 -1.783 -11.193 -4.422 1.00 2.10 C ATOM 297 O GLY A 22 -1.434 -12.209 -3.818 1.00 41.05 O ATOM 0 H GLY A 22 -1.924 -9.359 -6.798 1.00 51.11 H new ATOM 0 HA2 GLY A 22 -0.898 -11.341 -6.373 1.00 22.12 H new ATOM 0 HA3 GLY A 22 0.140 -10.600 -5.171 1.00 22.12 H new ATOM 301 N LEU A 23 -2.920 -10.541 -4.137 1.00 63.21 N ATOM 302 CA LEU A 23 -3.770 -10.861 -2.997 1.00 54.13 C ATOM 303 C LEU A 23 -4.253 -12.322 -3.014 1.00 21.11 C ATOM 304 O LEU A 23 -4.399 -12.904 -4.092 1.00 51.21 O ATOM 305 CB LEU A 23 -4.971 -9.899 -2.953 1.00 3.34 C ATOM 306 CG LEU A 23 -4.710 -8.535 -2.293 1.00 13.04 C ATOM 307 CD1 LEU A 23 -4.470 -8.650 -0.786 1.00 72.41 C ATOM 308 CD2 LEU A 23 -3.642 -7.674 -2.965 1.00 44.44 C ATOM 0 H LEU A 23 -3.273 -9.769 -4.703 1.00 63.21 H new ATOM 0 HA LEU A 23 -3.168 -10.737 -2.097 1.00 54.13 H new ATOM 0 HB2 LEU A 23 -5.314 -9.728 -3.974 1.00 3.34 H new ATOM 0 HB3 LEU A 23 -5.786 -10.389 -2.421 1.00 3.34 H new ATOM 0 HG LEU A 23 -5.643 -7.993 -2.450 1.00 13.04 H new ATOM 0 HD11 LEU A 23 -4.291 -7.659 -0.369 1.00 72.41 H new ATOM 0 HD12 LEU A 23 -5.346 -9.090 -0.311 1.00 72.41 H new ATOM 0 HD13 LEU A 23 -3.602 -9.283 -0.603 1.00 72.41 H new ATOM 0 HD21 LEU A 23 -3.536 -6.735 -2.421 1.00 44.44 H new ATOM 0 HD22 LEU A 23 -2.690 -8.205 -2.960 1.00 44.44 H new ATOM 0 HD23 LEU A 23 -3.936 -7.466 -3.994 1.00 44.44 H new ATOM 319 N PRO A 24 -4.507 -12.916 -1.835 1.00 11.01 N ATOM 320 CA PRO A 24 -4.895 -14.318 -1.663 1.00 13.45 C ATOM 321 C PRO A 24 -6.328 -14.615 -2.140 1.00 74.15 C ATOM 322 O PRO A 24 -7.129 -13.691 -2.289 1.00 24.21 O ATOM 323 CB PRO A 24 -4.793 -14.561 -0.150 1.00 40.42 C ATOM 324 CG PRO A 24 -5.098 -13.187 0.423 1.00 11.11 C ATOM 325 CD PRO A 24 -4.362 -12.284 -0.536 1.00 13.54 C ATOM 0 HA PRO A 24 -4.253 -14.966 -2.260 1.00 13.45 H new ATOM 0 HB2 PRO A 24 -5.508 -15.311 0.190 1.00 40.42 H new ATOM 0 HB3 PRO A 24 -3.802 -14.911 0.139 1.00 40.42 H new ATOM 0 HG2 PRO A 24 -6.168 -12.980 0.441 1.00 11.11 H new ATOM 0 HG3 PRO A 24 -4.735 -13.080 1.445 1.00 11.11 H new ATOM 0 HD2 PRO A 24 -4.786 -11.280 -0.536 1.00 13.54 H new ATOM 0 HD3 PRO A 24 -3.312 -12.187 -0.260 1.00 13.54 H new ATOM 330 N PRO A 25 -6.712 -15.905 -2.226 1.00 12.10 N ATOM 331 CA PRO A 25 -8.066 -16.347 -2.550 1.00 33.23 C ATOM 332 C PRO A 25 -9.110 -16.019 -1.471 1.00 22.43 C ATOM 333 O PRO A 25 -10.282 -16.360 -1.656 1.00 11.30 O ATOM 334 CB PRO A 25 -7.963 -17.859 -2.771 1.00 12.42 C ATOM 335 CG PRO A 25 -6.802 -18.264 -1.871 1.00 0.22 C ATOM 336 CD PRO A 25 -5.863 -17.073 -2.010 1.00 34.40 C ATOM 0 HA PRO A 25 -8.422 -15.814 -3.432 1.00 33.23 H new ATOM 0 HB2 PRO A 25 -8.885 -18.370 -2.494 1.00 12.42 H new ATOM 0 HB3 PRO A 25 -7.766 -18.101 -3.815 1.00 12.42 H new ATOM 0 HG2 PRO A 25 -7.119 -18.415 -0.839 1.00 0.22 H new ATOM 0 HG3 PRO A 25 -6.335 -19.192 -2.200 1.00 0.22 H new ATOM 0 HD2 PRO A 25 -5.254 -16.951 -1.114 1.00 34.40 H new ATOM 0 HD3 PRO A 25 -5.176 -17.214 -2.845 1.00 34.40 H new ATOM 341 N SER A 26 -8.697 -15.459 -0.332 1.00 20.53 N ATOM 342 CA SER A 26 -9.530 -14.918 0.733 1.00 5.44 C ATOM 343 C SER A 26 -8.847 -13.627 1.211 1.00 34.32 C ATOM 344 O SER A 26 -8.236 -13.592 2.282 1.00 44.04 O ATOM 345 CB SER A 26 -9.695 -15.975 1.840 1.00 21.13 C ATOM 346 OG SER A 26 -11.004 -16.516 1.919 1.00 33.24 O ATOM 0 H SER A 26 -7.704 -15.368 -0.119 1.00 20.53 H new ATOM 0 HA SER A 26 -10.540 -14.676 0.401 1.00 5.44 H new ATOM 0 HB2 SER A 26 -8.986 -16.785 1.666 1.00 21.13 H new ATOM 0 HB3 SER A 26 -9.438 -15.527 2.800 1.00 21.13 H new ATOM 0 HG SER A 26 -11.086 -17.057 2.732 1.00 33.24 H new ATOM 351 N GLY A 27 -8.879 -12.578 0.385 1.00 0.32 N ATOM 352 CA GLY A 27 -8.299 -11.272 0.660 1.00 12.30 C ATOM 353 C GLY A 27 -9.378 -10.207 0.573 1.00 5.13 C ATOM 354 O GLY A 27 -10.091 -10.121 -0.427 1.00 4.50 O ATOM 0 H GLY A 27 -9.329 -12.623 -0.529 1.00 0.32 H new ATOM 0 HA2 GLY A 27 -7.846 -11.265 1.652 1.00 12.30 H new ATOM 0 HA3 GLY A 27 -7.504 -11.058 -0.055 1.00 12.30 H new ATOM 358 N SER A 28 -9.505 -9.394 1.621 1.00 54.54 N ATOM 359 CA SER A 28 -10.456 -8.296 1.686 1.00 2.20 C ATOM 360 C SER A 28 -9.787 -7.035 2.235 1.00 40.03 C ATOM 361 O SER A 28 -8.696 -7.080 2.806 1.00 44.33 O ATOM 362 CB SER A 28 -11.659 -8.697 2.551 1.00 21.21 C ATOM 363 OG SER A 28 -12.166 -9.985 2.230 1.00 60.11 O ATOM 0 H SER A 28 -8.936 -9.486 2.463 1.00 54.54 H new ATOM 0 HA SER A 28 -10.809 -8.076 0.679 1.00 2.20 H new ATOM 0 HB2 SER A 28 -11.367 -8.678 3.601 1.00 21.21 H new ATOM 0 HB3 SER A 28 -12.451 -7.959 2.427 1.00 21.21 H new ATOM 0 HG SER A 28 -12.928 -10.190 2.810 1.00 60.11 H new ATOM 368 N TRP A 29 -10.470 -5.899 2.085 1.00 0.32 N ATOM 369 CA TRP A 29 -9.984 -4.585 2.492 1.00 64.33 C ATOM 370 C TRP A 29 -9.816 -4.489 4.008 1.00 5.53 C ATOM 371 O TRP A 29 -9.044 -3.659 4.476 1.00 74.44 O ATOM 372 CB TRP A 29 -10.951 -3.524 1.969 1.00 21.42 C ATOM 373 CG TRP A 29 -12.368 -3.722 2.374 1.00 13.01 C ATOM 374 CD1 TRP A 29 -13.327 -4.299 1.624 1.00 13.23 C ATOM 375 CD2 TRP A 29 -13.002 -3.343 3.624 1.00 43.42 C ATOM 376 NE1 TRP A 29 -14.498 -4.342 2.347 1.00 61.51 N ATOM 377 CE2 TRP A 29 -14.358 -3.780 3.595 1.00 40.03 C ATOM 378 CE3 TRP A 29 -12.561 -2.671 4.780 1.00 33.34 C ATOM 379 CZ2 TRP A 29 -15.236 -3.564 4.668 1.00 41.24 C ATOM 380 CZ3 TRP A 29 -13.437 -2.427 5.848 1.00 51.22 C ATOM 381 CH2 TRP A 29 -14.767 -2.870 5.796 1.00 20.42 C ATOM 0 H TRP A 29 -11.400 -5.869 1.666 1.00 0.32 H new ATOM 0 HA TRP A 29 -8.995 -4.419 2.064 1.00 64.33 H new ATOM 0 HB2 TRP A 29 -10.620 -2.546 2.319 1.00 21.42 H new ATOM 0 HB3 TRP A 29 -10.897 -3.508 0.880 1.00 21.42 H new ATOM 0 HD1 TRP A 29 -13.198 -4.668 0.617 1.00 13.23 H new ATOM 0 HE1 TRP A 29 -15.368 -4.744 1.998 1.00 61.51 H new ATOM 0 HE3 TRP A 29 -11.535 -2.339 4.845 1.00 33.34 H new ATOM 0 HZ2 TRP A 29 -16.253 -3.924 4.628 1.00 41.24 H new ATOM 0 HZ3 TRP A 29 -13.084 -1.893 6.718 1.00 51.22 H new ATOM 0 HH2 TRP A 29 -15.432 -2.677 6.625 1.00 20.42 H new ATOM 391 N GLN A 30 -10.525 -5.333 4.769 1.00 35.13 N ATOM 392 CA GLN A 30 -10.435 -5.404 6.217 1.00 13.10 C ATOM 393 C GLN A 30 -9.001 -5.713 6.629 1.00 14.04 C ATOM 394 O GLN A 30 -8.403 -4.860 7.286 1.00 52.44 O ATOM 395 CB GLN A 30 -11.462 -6.408 6.782 1.00 52.24 C ATOM 396 CG GLN A 30 -12.656 -5.659 7.390 1.00 51.33 C ATOM 397 CD GLN A 30 -13.949 -6.463 7.345 1.00 3.12 C ATOM 398 OE1 GLN A 30 -14.149 -7.409 8.096 1.00 21.33 O ATOM 399 NE2 GLN A 30 -14.876 -6.099 6.475 1.00 63.53 N ATOM 0 H GLN A 30 -11.191 -5.998 4.376 1.00 35.13 H new ATOM 0 HA GLN A 30 -10.692 -4.437 6.650 1.00 13.10 H new ATOM 0 HB2 GLN A 30 -11.806 -7.073 5.989 1.00 52.24 H new ATOM 0 HB3 GLN A 30 -10.991 -7.033 7.541 1.00 52.24 H new ATOM 0 HG2 GLN A 30 -12.429 -5.404 8.425 1.00 51.33 H new ATOM 0 HG3 GLN A 30 -12.800 -4.720 6.855 1.00 51.33 H new ATOM 0 HE21 GLN A 30 -14.708 -5.311 5.850 1.00 63.53 H new ATOM 0 HE22 GLN A 30 -15.760 -6.607 6.429 1.00 63.53 H new ATOM 406 N ASP A 31 -8.443 -6.860 6.207 1.00 44.22 N ATOM 407 CA ASP A 31 -7.045 -7.179 6.513 1.00 14.35 C ATOM 408 C ASP A 31 -6.152 -6.098 5.920 1.00 52.14 C ATOM 409 O ASP A 31 -5.267 -5.610 6.603 1.00 43.24 O ATOM 410 CB ASP A 31 -6.570 -8.578 6.049 1.00 41.43 C ATOM 411 CG ASP A 31 -6.061 -9.383 7.245 1.00 3.11 C ATOM 412 OD1 ASP A 31 -4.943 -9.132 7.739 1.00 22.21 O ATOM 413 OD2 ASP A 31 -6.844 -10.249 7.713 1.00 53.45 O ATOM 0 H ASP A 31 -8.932 -7.570 5.662 1.00 44.22 H new ATOM 0 HA ASP A 31 -6.972 -7.208 7.600 1.00 14.35 H new ATOM 0 HB2 ASP A 31 -7.391 -9.108 5.567 1.00 41.43 H new ATOM 0 HB3 ASP A 31 -5.778 -8.474 5.307 1.00 41.43 H new ATOM 417 N LEU A 32 -6.416 -5.646 4.685 1.00 42.11 N ATOM 418 CA LEU A 32 -5.573 -4.659 4.005 1.00 61.51 C ATOM 419 C LEU A 32 -5.361 -3.416 4.882 1.00 33.32 C ATOM 420 O LEU A 32 -4.222 -3.026 5.113 1.00 41.52 O ATOM 421 CB LEU A 32 -6.145 -4.323 2.608 1.00 25.42 C ATOM 422 CG LEU A 32 -5.122 -3.923 1.522 1.00 5.10 C ATOM 423 CD1 LEU A 32 -4.085 -2.909 1.981 1.00 3.52 C ATOM 424 CD2 LEU A 32 -4.342 -5.137 1.012 1.00 60.35 C ATOM 0 H LEU A 32 -7.217 -5.955 4.134 1.00 42.11 H new ATOM 0 HA LEU A 32 -4.585 -5.091 3.844 1.00 61.51 H new ATOM 0 HB2 LEU A 32 -6.701 -5.189 2.250 1.00 25.42 H new ATOM 0 HB3 LEU A 32 -6.860 -3.508 2.719 1.00 25.42 H new ATOM 0 HG LEU A 32 -5.737 -3.475 0.741 1.00 5.10 H new ATOM 0 HD11 LEU A 32 -3.407 -2.684 1.158 1.00 3.52 H new ATOM 0 HD12 LEU A 32 -4.586 -1.995 2.299 1.00 3.52 H new ATOM 0 HD13 LEU A 32 -3.518 -3.321 2.816 1.00 3.52 H new ATOM 0 HD21 LEU A 32 -3.631 -4.819 0.249 1.00 60.35 H new ATOM 0 HD22 LEU A 32 -3.803 -5.597 1.840 1.00 60.35 H new ATOM 0 HD23 LEU A 32 -5.035 -5.861 0.583 1.00 60.35 H new ATOM 435 N LYS A 33 -6.421 -2.811 5.417 1.00 54.13 N ATOM 436 CA LYS A 33 -6.314 -1.617 6.261 1.00 13.21 C ATOM 437 C LYS A 33 -5.630 -1.908 7.600 1.00 4.10 C ATOM 438 O LYS A 33 -4.955 -1.042 8.166 1.00 33.31 O ATOM 439 CB LYS A 33 -7.726 -1.051 6.461 1.00 32.43 C ATOM 440 CG LYS A 33 -7.703 0.479 6.496 1.00 33.40 C ATOM 441 CD LYS A 33 -9.132 1.030 6.376 1.00 33.41 C ATOM 442 CE LYS A 33 -9.179 2.435 5.774 1.00 74.31 C ATOM 443 NZ LYS A 33 -8.602 3.465 6.651 1.00 52.33 N ATOM 0 H LYS A 33 -7.379 -3.133 5.279 1.00 54.13 H new ATOM 0 HA LYS A 33 -5.681 -0.881 5.764 1.00 13.21 H new ATOM 0 HB2 LYS A 33 -8.375 -1.390 5.654 1.00 32.43 H new ATOM 0 HB3 LYS A 33 -8.147 -1.433 7.391 1.00 32.43 H new ATOM 0 HG2 LYS A 33 -7.249 0.823 7.425 1.00 33.40 H new ATOM 0 HG3 LYS A 33 -7.088 0.860 5.681 1.00 33.40 H new ATOM 0 HD2 LYS A 33 -9.725 0.356 5.759 1.00 33.41 H new ATOM 0 HD3 LYS A 33 -9.593 1.048 7.363 1.00 33.41 H new ATOM 0 HE2 LYS A 33 -8.643 2.434 4.825 1.00 74.31 H new ATOM 0 HE3 LYS A 33 -10.215 2.694 5.554 1.00 74.31 H new ATOM 0 HZ1 LYS A 33 -9.042 4.384 6.444 1.00 52.33 H new ATOM 0 HZ2 LYS A 33 -8.778 3.213 7.645 1.00 52.33 H new ATOM 0 HZ3 LYS A 33 -7.577 3.527 6.486 1.00 52.33 H new ATOM 453 N ASP A 34 -5.807 -3.118 8.125 1.00 63.44 N ATOM 454 CA ASP A 34 -5.223 -3.588 9.372 1.00 33.34 C ATOM 455 C ASP A 34 -3.800 -4.133 9.172 1.00 22.20 C ATOM 456 O ASP A 34 -3.142 -4.475 10.150 1.00 5.22 O ATOM 457 CB ASP A 34 -6.153 -4.660 9.978 1.00 74.42 C ATOM 458 CG ASP A 34 -6.981 -4.197 11.188 1.00 24.24 C ATOM 459 OD1 ASP A 34 -7.033 -2.987 11.513 1.00 3.35 O ATOM 460 OD2 ASP A 34 -7.715 -5.030 11.773 1.00 62.43 O ATOM 0 H ASP A 34 -6.386 -3.825 7.672 1.00 63.44 H new ATOM 0 HA ASP A 34 -5.133 -2.747 10.060 1.00 33.34 H new ATOM 0 HB2 ASP A 34 -6.835 -5.007 9.202 1.00 74.42 H new ATOM 0 HB3 ASP A 34 -5.548 -5.516 10.277 1.00 74.42 H new ATOM 464 N HIS A 35 -3.291 -4.170 7.936 1.00 40.03 N ATOM 465 CA HIS A 35 -2.001 -4.754 7.571 1.00 1.25 C ATOM 466 C HIS A 35 -1.109 -3.704 6.896 1.00 52.52 C ATOM 467 O HIS A 35 -0.011 -3.417 7.378 1.00 0.35 O ATOM 468 CB HIS A 35 -2.231 -5.997 6.691 1.00 12.01 C ATOM 469 CG HIS A 35 -1.052 -6.929 6.640 1.00 4.04 C ATOM 470 ND1 HIS A 35 0.122 -6.724 5.957 1.00 42.23 N ATOM 471 CD2 HIS A 35 -0.955 -8.128 7.291 1.00 4.32 C ATOM 472 CE1 HIS A 35 0.929 -7.763 6.220 1.00 12.23 C ATOM 473 NE2 HIS A 35 0.307 -8.664 7.002 1.00 11.01 N ATOM 0 H HIS A 35 -3.786 -3.779 7.135 1.00 40.03 H new ATOM 0 HA HIS A 35 -1.472 -5.079 8.467 1.00 1.25 H new ATOM 0 HB2 HIS A 35 -3.097 -6.542 7.067 1.00 12.01 H new ATOM 0 HB3 HIS A 35 -2.472 -5.674 5.678 1.00 12.01 H new ATOM 0 HD2 HIS A 35 -1.713 -8.579 7.914 1.00 4.32 H new ATOM 0 HE1 HIS A 35 1.940 -7.863 5.854 1.00 12.23 H new ATOM 0 HE2 HIS A 35 0.680 -9.558 7.321 1.00 11.01 H new ATOM 480 N MET A 36 -1.560 -3.066 5.813 1.00 44.42 N ATOM 481 CA MET A 36 -0.897 -1.930 5.173 1.00 51.11 C ATOM 482 C MET A 36 -1.139 -0.682 6.028 1.00 41.33 C ATOM 483 O MET A 36 -1.921 0.193 5.669 1.00 31.32 O ATOM 484 CB MET A 36 -1.388 -1.776 3.722 1.00 64.42 C ATOM 485 CG MET A 36 -0.595 -0.787 2.863 1.00 4.10 C ATOM 486 SD MET A 36 -1.086 -0.903 1.117 1.00 14.45 S ATOM 487 CE MET A 36 0.265 -0.078 0.241 1.00 20.25 C ATOM 0 H MET A 36 -2.424 -3.336 5.343 1.00 44.42 H new ATOM 0 HA MET A 36 0.179 -2.090 5.112 1.00 51.11 H new ATOM 0 HB2 MET A 36 -1.359 -2.754 3.241 1.00 64.42 H new ATOM 0 HB3 MET A 36 -2.431 -1.460 3.741 1.00 64.42 H new ATOM 0 HG2 MET A 36 -0.760 0.228 3.224 1.00 4.10 H new ATOM 0 HG3 MET A 36 0.472 -0.990 2.959 1.00 4.10 H new ATOM 0 HE1 MET A 36 0.400 -0.540 -0.737 1.00 20.25 H new ATOM 0 HE2 MET A 36 0.025 0.978 0.113 1.00 20.25 H new ATOM 0 HE3 MET A 36 1.185 -0.174 0.818 1.00 20.25 H new ATOM 495 N ARG A 37 -0.488 -0.606 7.188 1.00 34.21 N ATOM 496 CA ARG A 37 -0.553 0.524 8.125 1.00 44.22 C ATOM 497 C ARG A 37 0.823 0.884 8.671 1.00 61.44 C ATOM 498 O ARG A 37 0.989 1.950 9.255 1.00 5.02 O ATOM 499 CB ARG A 37 -1.537 0.205 9.261 1.00 22.31 C ATOM 500 CG ARG A 37 -1.043 -0.951 10.147 1.00 61.25 C ATOM 501 CD ARG A 37 -2.186 -1.697 10.816 1.00 33.33 C ATOM 502 NE ARG A 37 -2.769 -1.011 11.970 1.00 0.54 N ATOM 503 CZ ARG A 37 -3.929 -0.353 12.013 1.00 34.24 C ATOM 504 NH1 ARG A 37 -4.670 -0.145 10.928 1.00 65.33 N ATOM 505 NH2 ARG A 37 -4.346 0.107 13.183 1.00 42.02 N ATOM 0 H ARG A 37 0.122 -1.354 7.517 1.00 34.21 H new ATOM 0 HA ARG A 37 -0.915 1.397 7.582 1.00 44.22 H new ATOM 0 HB2 ARG A 37 -1.683 1.094 9.874 1.00 22.31 H new ATOM 0 HB3 ARG A 37 -2.508 -0.053 8.837 1.00 22.31 H new ATOM 0 HG2 ARG A 37 -0.463 -1.647 9.541 1.00 61.25 H new ATOM 0 HG3 ARG A 37 -0.372 -0.559 10.911 1.00 61.25 H new ATOM 0 HD2 ARG A 37 -2.970 -1.870 10.079 1.00 33.33 H new ATOM 0 HD3 ARG A 37 -1.826 -2.675 11.135 1.00 33.33 H new ATOM 0 HE ARG A 37 -2.230 -1.039 12.835 1.00 0.54 H new ATOM 0 HH11 ARG A 37 -4.357 -0.493 10.022 1.00 65.33 H new ATOM 0 HH12 ARG A 37 -5.551 0.363 11.002 1.00 65.33 H new ATOM 0 HH21 ARG A 37 -3.784 -0.046 14.021 1.00 42.02 H new ATOM 0 HH22 ARG A 37 -5.229 0.614 13.246 1.00 42.02 H new ATOM 516 N GLU A 38 1.832 0.025 8.487 1.00 14.25 N ATOM 517 CA GLU A 38 3.176 0.317 8.969 1.00 2.10 C ATOM 518 C GLU A 38 3.907 1.337 8.079 1.00 23.11 C ATOM 519 O GLU A 38 5.082 1.618 8.310 1.00 40.21 O ATOM 520 CB GLU A 38 4.021 -0.959 9.082 1.00 54.02 C ATOM 521 CG GLU A 38 4.653 -1.075 10.475 1.00 72.42 C ATOM 522 CD GLU A 38 5.817 -2.068 10.487 1.00 13.24 C ATOM 523 OE1 GLU A 38 6.792 -1.870 9.722 1.00 54.01 O ATOM 524 OE2 GLU A 38 5.784 -3.078 11.224 1.00 24.43 O ATOM 0 H GLU A 38 1.739 -0.872 8.010 1.00 14.25 H new ATOM 0 HA GLU A 38 3.053 0.754 9.960 1.00 2.10 H new ATOM 0 HB2 GLU A 38 3.397 -1.831 8.887 1.00 54.02 H new ATOM 0 HB3 GLU A 38 4.803 -0.951 8.323 1.00 54.02 H new ATOM 0 HG2 GLU A 38 5.007 -0.096 10.797 1.00 72.42 H new ATOM 0 HG3 GLU A 38 3.896 -1.392 11.193 1.00 72.42 H new ATOM 529 N ALA A 39 3.255 1.882 7.051 1.00 41.25 N ATOM 530 CA ALA A 39 3.742 2.962 6.213 1.00 51.35 C ATOM 531 C ALA A 39 2.784 4.131 6.390 1.00 65.14 C ATOM 532 O ALA A 39 2.086 4.533 5.462 1.00 71.41 O ATOM 533 CB ALA A 39 3.885 2.506 4.758 1.00 60.25 C ATOM 0 H ALA A 39 2.328 1.561 6.772 1.00 41.25 H new ATOM 0 HA ALA A 39 4.743 3.276 6.507 1.00 51.35 H new ATOM 0 HB1 ALA A 39 4.251 3.334 4.151 1.00 60.25 H new ATOM 0 HB2 ALA A 39 4.591 1.677 4.704 1.00 60.25 H new ATOM 0 HB3 ALA A 39 2.915 2.182 4.381 1.00 60.25 H new ATOM 539 N GLY A 40 2.744 4.650 7.610 1.00 34.33 N ATOM 540 CA GLY A 40 2.015 5.866 7.911 1.00 0.35 C ATOM 541 C GLY A 40 0.513 5.671 7.752 1.00 51.01 C ATOM 542 O GLY A 40 -0.047 4.683 8.237 1.00 74.35 O ATOM 0 H GLY A 40 3.216 4.238 8.415 1.00 34.33 H new ATOM 0 HA2 GLY A 40 2.236 6.181 8.931 1.00 0.35 H new ATOM 0 HA3 GLY A 40 2.351 6.666 7.251 1.00 0.35 H new ATOM 546 N ASP A 41 -0.146 6.645 7.130 1.00 71.14 N ATOM 547 CA ASP A 41 -1.580 6.839 7.274 1.00 74.35 C ATOM 548 C ASP A 41 -2.316 6.470 5.989 1.00 20.22 C ATOM 549 O ASP A 41 -2.085 7.061 4.924 1.00 45.12 O ATOM 550 CB ASP A 41 -1.847 8.270 7.723 1.00 33.40 C ATOM 551 CG ASP A 41 -3.213 8.388 8.386 1.00 23.20 C ATOM 552 OD1 ASP A 41 -4.265 8.210 7.742 1.00 33.20 O ATOM 553 OD2 ASP A 41 -3.242 8.765 9.579 1.00 24.51 O ATOM 0 H ASP A 41 0.303 7.321 6.512 1.00 71.14 H new ATOM 0 HA ASP A 41 -1.970 6.170 8.041 1.00 74.35 H new ATOM 0 HB2 ASP A 41 -1.072 8.587 8.421 1.00 33.40 H new ATOM 0 HB3 ASP A 41 -1.796 8.940 6.865 1.00 33.40 H new ATOM 557 N VAL A 42 -3.188 5.462 6.082 1.00 51.55 N ATOM 558 CA VAL A 42 -3.937 4.925 4.956 1.00 35.30 C ATOM 559 C VAL A 42 -5.421 5.143 5.202 1.00 12.24 C ATOM 560 O VAL A 42 -6.080 4.361 5.894 1.00 72.23 O ATOM 561 CB VAL A 42 -3.602 3.448 4.695 1.00 34.44 C ATOM 562 CG1 VAL A 42 -4.227 3.019 3.357 1.00 11.35 C ATOM 563 CG2 VAL A 42 -2.098 3.194 4.692 1.00 51.12 C ATOM 0 H VAL A 42 -3.393 4.991 6.963 1.00 51.55 H new ATOM 0 HA VAL A 42 -3.648 5.456 4.049 1.00 35.30 H new ATOM 0 HB VAL A 42 -4.020 2.852 5.506 1.00 34.44 H new ATOM 0 HG11 VAL A 42 -3.993 1.972 3.165 1.00 11.35 H new ATOM 0 HG12 VAL A 42 -5.309 3.147 3.403 1.00 11.35 H new ATOM 0 HG13 VAL A 42 -3.823 3.634 2.553 1.00 11.35 H new ATOM 0 HG21 VAL A 42 -1.908 2.137 4.504 1.00 51.12 H new ATOM 0 HG22 VAL A 42 -1.630 3.792 3.910 1.00 51.12 H new ATOM 0 HG23 VAL A 42 -1.680 3.471 5.660 1.00 51.12 H new ATOM 573 N CYS A 43 -5.950 6.228 4.640 1.00 41.13 N ATOM 574 CA CYS A 43 -7.325 6.613 4.873 1.00 0.22 C ATOM 575 C CYS A 43 -8.318 5.643 4.207 1.00 32.44 C ATOM 576 O CYS A 43 -9.395 5.449 4.763 1.00 24.30 O ATOM 577 CB CYS A 43 -7.522 8.064 4.417 1.00 1.53 C ATOM 578 SG CYS A 43 -8.977 8.746 5.256 1.00 20.25 S ATOM 0 H CYS A 43 -5.438 6.854 4.018 1.00 41.13 H new ATOM 0 HA CYS A 43 -7.537 6.553 5.940 1.00 0.22 H new ATOM 0 HB2 CYS A 43 -6.638 8.657 4.652 1.00 1.53 H new ATOM 0 HB3 CYS A 43 -7.655 8.105 3.336 1.00 1.53 H new ATOM 0 HG CYS A 43 -9.156 9.978 4.881 1.00 20.25 H new ATOM 583 N TYR A 44 -7.974 4.991 3.090 1.00 73.51 N ATOM 584 CA TYR A 44 -8.907 4.231 2.247 1.00 13.42 C ATOM 585 C TYR A 44 -8.462 2.776 2.116 1.00 51.23 C ATOM 586 O TYR A 44 -7.261 2.499 2.091 1.00 15.00 O ATOM 587 CB TYR A 44 -8.867 4.891 0.868 1.00 4.23 C ATOM 588 CG TYR A 44 -9.761 4.372 -0.248 1.00 11.25 C ATOM 589 CD1 TYR A 44 -9.368 3.262 -1.018 1.00 22.52 C ATOM 590 CD2 TYR A 44 -10.893 5.110 -0.638 1.00 11.53 C ATOM 591 CE1 TYR A 44 -10.092 2.895 -2.166 1.00 52.14 C ATOM 592 CE2 TYR A 44 -11.611 4.768 -1.800 1.00 1.32 C ATOM 593 CZ TYR A 44 -11.213 3.651 -2.569 1.00 53.23 C ATOM 594 OH TYR A 44 -11.928 3.298 -3.674 1.00 71.33 O ATOM 0 H TYR A 44 -7.017 4.976 2.738 1.00 73.51 H new ATOM 0 HA TYR A 44 -9.907 4.235 2.681 1.00 13.42 H new ATOM 0 HB2 TYR A 44 -9.101 5.947 1.007 1.00 4.23 H new ATOM 0 HB3 TYR A 44 -7.838 4.836 0.512 1.00 4.23 H new ATOM 0 HD1 TYR A 44 -8.502 2.687 -0.725 1.00 22.52 H new ATOM 0 HD2 TYR A 44 -11.215 5.949 -0.039 1.00 11.53 H new ATOM 0 HE1 TYR A 44 -9.789 2.032 -2.741 1.00 52.14 H new ATOM 0 HE2 TYR A 44 -12.464 5.358 -2.103 1.00 1.32 H new ATOM 0 HH TYR A 44 -12.666 3.930 -3.801 1.00 71.33 H new ATOM 603 N ALA A 45 -9.407 1.852 1.951 1.00 4.44 N ATOM 604 CA ALA A 45 -9.158 0.463 1.604 1.00 60.44 C ATOM 605 C ALA A 45 -10.303 -0.051 0.731 1.00 31.14 C ATOM 606 O ALA A 45 -11.466 0.171 1.072 1.00 65.32 O ATOM 607 CB ALA A 45 -9.044 -0.356 2.894 1.00 12.43 C ATOM 0 H ALA A 45 -10.399 2.062 2.060 1.00 4.44 H new ATOM 0 HA ALA A 45 -8.228 0.369 1.044 1.00 60.44 H new ATOM 0 HB1 ALA A 45 -8.857 -1.401 2.646 1.00 12.43 H new ATOM 0 HB2 ALA A 45 -8.220 0.027 3.497 1.00 12.43 H new ATOM 0 HB3 ALA A 45 -9.973 -0.278 3.458 1.00 12.43 H new ATOM 613 N ASP A 46 -9.984 -0.737 -0.369 1.00 24.34 N ATOM 614 CA ASP A 46 -10.952 -1.425 -1.229 1.00 4.44 C ATOM 615 C ASP A 46 -10.230 -2.601 -1.884 1.00 65.44 C ATOM 616 O ASP A 46 -9.147 -2.442 -2.445 1.00 14.35 O ATOM 617 CB ASP A 46 -11.491 -0.436 -2.276 1.00 23.14 C ATOM 618 CG ASP A 46 -12.547 -1.008 -3.226 1.00 20.43 C ATOM 619 OD1 ASP A 46 -12.222 -1.765 -4.172 1.00 71.14 O ATOM 620 OD2 ASP A 46 -13.727 -0.602 -3.103 1.00 2.03 O ATOM 0 H ASP A 46 -9.022 -0.832 -0.695 1.00 24.34 H new ATOM 0 HA ASP A 46 -11.803 -1.798 -0.660 1.00 4.44 H new ATOM 0 HB2 ASP A 46 -11.918 0.422 -1.757 1.00 23.14 H new ATOM 0 HB3 ASP A 46 -10.654 -0.066 -2.868 1.00 23.14 H new ATOM 624 N VAL A 47 -10.769 -3.809 -1.735 1.00 15.34 N ATOM 625 CA VAL A 47 -10.203 -5.053 -2.231 1.00 22.33 C ATOM 626 C VAL A 47 -11.402 -5.878 -2.689 1.00 40.42 C ATOM 627 O VAL A 47 -12.108 -6.500 -1.888 1.00 35.52 O ATOM 628 CB VAL A 47 -9.344 -5.760 -1.160 1.00 42.13 C ATOM 629 CG1 VAL A 47 -8.680 -7.045 -1.670 1.00 43.32 C ATOM 630 CG2 VAL A 47 -8.228 -4.871 -0.587 1.00 5.31 C ATOM 0 H VAL A 47 -11.651 -3.949 -1.243 1.00 15.34 H new ATOM 0 HA VAL A 47 -9.508 -4.893 -3.055 1.00 22.33 H new ATOM 0 HB VAL A 47 -10.065 -5.997 -0.378 1.00 42.13 H new ATOM 0 HG11 VAL A 47 -8.091 -7.493 -0.869 1.00 43.32 H new ATOM 0 HG12 VAL A 47 -9.448 -7.748 -1.993 1.00 43.32 H new ATOM 0 HG13 VAL A 47 -8.028 -6.809 -2.511 1.00 43.32 H new ATOM 0 HG21 VAL A 47 -7.664 -5.431 0.159 1.00 5.31 H new ATOM 0 HG22 VAL A 47 -7.560 -4.563 -1.391 1.00 5.31 H new ATOM 0 HG23 VAL A 47 -8.668 -3.989 -0.123 1.00 5.31 H new ATOM 640 N TYR A 48 -11.664 -5.812 -3.988 1.00 44.42 N ATOM 641 CA TYR A 48 -12.471 -6.751 -4.748 1.00 42.41 C ATOM 642 C TYR A 48 -11.773 -8.116 -4.748 1.00 40.55 C ATOM 643 O TYR A 48 -10.752 -8.309 -4.089 1.00 44.24 O ATOM 644 CB TYR A 48 -12.696 -6.182 -6.161 1.00 5.03 C ATOM 645 CG TYR A 48 -11.449 -5.612 -6.804 1.00 43.34 C ATOM 646 CD1 TYR A 48 -11.028 -4.303 -6.490 1.00 22.43 C ATOM 647 CD2 TYR A 48 -10.688 -6.403 -7.677 1.00 62.53 C ATOM 648 CE1 TYR A 48 -9.824 -3.800 -7.009 1.00 23.32 C ATOM 649 CE2 TYR A 48 -9.511 -5.881 -8.239 1.00 5.10 C ATOM 650 CZ TYR A 48 -9.059 -4.590 -7.890 1.00 34.13 C ATOM 651 OH TYR A 48 -7.904 -4.097 -8.415 1.00 74.14 O ATOM 0 H TYR A 48 -11.297 -5.059 -4.570 1.00 44.42 H new ATOM 0 HA TYR A 48 -13.454 -6.894 -4.299 1.00 42.41 H new ATOM 0 HB2 TYR A 48 -13.093 -6.971 -6.800 1.00 5.03 H new ATOM 0 HB3 TYR A 48 -13.455 -5.401 -6.110 1.00 5.03 H new ATOM 0 HD1 TYR A 48 -11.635 -3.684 -5.846 1.00 22.43 H new ATOM 0 HD2 TYR A 48 -11.005 -7.407 -7.916 1.00 62.53 H new ATOM 0 HE1 TYR A 48 -9.486 -2.812 -6.734 1.00 23.32 H new ATOM 0 HE2 TYR A 48 -8.947 -6.473 -8.945 1.00 5.10 H new ATOM 0 HH TYR A 48 -7.501 -3.465 -7.784 1.00 74.14 H new ATOM 660 N ARG A 49 -12.315 -9.100 -5.460 1.00 64.11 N ATOM 661 CA ARG A 49 -11.811 -10.473 -5.453 1.00 75.54 C ATOM 662 C ARG A 49 -11.297 -10.786 -6.848 1.00 24.21 C ATOM 663 O ARG A 49 -12.018 -11.378 -7.655 1.00 41.43 O ATOM 664 CB ARG A 49 -12.915 -11.418 -4.962 1.00 61.11 C ATOM 665 CG ARG A 49 -13.205 -11.223 -3.458 1.00 21.44 C ATOM 666 CD ARG A 49 -14.702 -11.173 -3.147 1.00 41.02 C ATOM 667 NE ARG A 49 -15.293 -9.886 -3.556 1.00 65.22 N ATOM 668 CZ ARG A 49 -16.446 -9.687 -4.199 1.00 62.35 C ATOM 669 NH1 ARG A 49 -17.243 -10.719 -4.465 1.00 63.45 N ATOM 670 NH2 ARG A 49 -16.782 -8.457 -4.573 1.00 41.32 N ATOM 0 H ARG A 49 -13.125 -8.967 -6.065 1.00 64.11 H new ATOM 0 HA ARG A 49 -10.979 -10.607 -4.762 1.00 75.54 H new ATOM 0 HB2 ARG A 49 -13.826 -11.242 -5.534 1.00 61.11 H new ATOM 0 HB3 ARG A 49 -12.618 -12.451 -5.145 1.00 61.11 H new ATOM 0 HG2 ARG A 49 -12.748 -12.037 -2.896 1.00 21.44 H new ATOM 0 HG3 ARG A 49 -12.737 -10.299 -3.119 1.00 21.44 H new ATOM 0 HD2 ARG A 49 -15.210 -11.988 -3.662 1.00 41.02 H new ATOM 0 HD3 ARG A 49 -14.859 -11.324 -2.079 1.00 41.02 H new ATOM 0 HE ARG A 49 -14.759 -9.050 -3.320 1.00 65.22 H new ATOM 0 HH11 ARG A 49 -16.973 -11.660 -4.178 1.00 63.45 H new ATOM 0 HH12 ARG A 49 -18.124 -10.569 -4.956 1.00 63.45 H new ATOM 0 HH21 ARG A 49 -16.161 -7.674 -4.368 1.00 41.32 H new ATOM 0 HH22 ARG A 49 -17.661 -8.296 -5.065 1.00 41.32 H new ATOM 681 N ASP A 50 -10.097 -10.293 -7.146 1.00 12.10 N ATOM 682 CA ASP A 50 -9.418 -10.460 -8.431 1.00 52.33 C ATOM 683 C ASP A 50 -7.904 -10.253 -8.263 1.00 13.04 C ATOM 684 O ASP A 50 -7.259 -9.541 -9.037 1.00 61.12 O ATOM 685 CB ASP A 50 -10.001 -9.502 -9.475 1.00 24.34 C ATOM 686 CG ASP A 50 -9.563 -9.822 -10.901 1.00 62.51 C ATOM 687 OD1 ASP A 50 -9.453 -11.026 -11.237 1.00 33.44 O ATOM 688 OD2 ASP A 50 -9.463 -8.865 -11.708 1.00 51.34 O ATOM 0 H ASP A 50 -9.552 -9.748 -6.478 1.00 12.10 H new ATOM 0 HA ASP A 50 -9.581 -11.477 -8.787 1.00 52.33 H new ATOM 0 HB2 ASP A 50 -11.089 -9.535 -9.421 1.00 24.34 H new ATOM 0 HB3 ASP A 50 -9.701 -8.483 -9.230 1.00 24.34 H new ATOM 692 N GLY A 51 -7.330 -10.795 -7.187 1.00 3.02 N ATOM 693 CA GLY A 51 -5.899 -10.781 -6.890 1.00 33.54 C ATOM 694 C GLY A 51 -5.252 -9.401 -6.718 1.00 42.41 C ATOM 695 O GLY A 51 -4.025 -9.324 -6.633 1.00 5.02 O ATOM 0 H GLY A 51 -7.874 -11.275 -6.470 1.00 3.02 H new ATOM 0 HA2 GLY A 51 -5.734 -11.352 -5.976 1.00 33.54 H new ATOM 0 HA3 GLY A 51 -5.378 -11.305 -7.692 1.00 33.54 H new ATOM 699 N THR A 52 -6.014 -8.313 -6.656 1.00 12.43 N ATOM 700 CA THR A 52 -5.509 -6.954 -6.470 1.00 53.25 C ATOM 701 C THR A 52 -6.352 -6.222 -5.420 1.00 14.34 C ATOM 702 O THR A 52 -7.406 -6.711 -5.008 1.00 41.13 O ATOM 703 CB THR A 52 -5.443 -6.210 -7.820 1.00 44.13 C ATOM 704 OG1 THR A 52 -6.541 -6.519 -8.650 1.00 24.21 O ATOM 705 CG2 THR A 52 -4.188 -6.521 -8.630 1.00 13.22 C ATOM 0 H THR A 52 -7.030 -8.352 -6.736 1.00 12.43 H new ATOM 0 HA THR A 52 -4.488 -6.990 -6.090 1.00 53.25 H new ATOM 0 HB THR A 52 -5.445 -5.158 -7.536 1.00 44.13 H new ATOM 0 HG1 THR A 52 -7.218 -5.814 -8.573 1.00 24.21 H new ATOM 0 HG21 THR A 52 -4.211 -5.962 -9.566 1.00 13.22 H new ATOM 0 HG22 THR A 52 -3.305 -6.234 -8.058 1.00 13.22 H new ATOM 0 HG23 THR A 52 -4.150 -7.589 -8.846 1.00 13.22 H new ATOM 713 N GLY A 53 -5.882 -5.067 -4.959 1.00 12.21 N ATOM 714 CA GLY A 53 -6.557 -4.173 -4.034 1.00 75.32 C ATOM 715 C GLY A 53 -6.166 -2.752 -4.406 1.00 34.21 C ATOM 716 O GLY A 53 -5.070 -2.539 -4.917 1.00 20.43 O ATOM 0 H GLY A 53 -4.967 -4.713 -5.239 1.00 12.21 H new ATOM 0 HA2 GLY A 53 -7.638 -4.302 -4.095 1.00 75.32 H new ATOM 0 HA3 GLY A 53 -6.267 -4.394 -3.007 1.00 75.32 H new ATOM 720 N VAL A 54 -7.012 -1.769 -4.138 1.00 42.41 N ATOM 721 CA VAL A 54 -6.837 -0.394 -4.571 1.00 24.31 C ATOM 722 C VAL A 54 -6.950 0.476 -3.327 1.00 1.13 C ATOM 723 O VAL A 54 -7.907 0.362 -2.557 1.00 72.23 O ATOM 724 CB VAL A 54 -7.815 -0.106 -5.724 1.00 0.33 C ATOM 725 CG1 VAL A 54 -9.298 -0.336 -5.406 1.00 12.50 C ATOM 726 CG2 VAL A 54 -7.642 1.315 -6.255 1.00 22.51 C ATOM 0 H VAL A 54 -7.865 -1.912 -3.597 1.00 42.41 H new ATOM 0 HA VAL A 54 -5.861 -0.173 -5.002 1.00 24.31 H new ATOM 0 HB VAL A 54 -7.544 -0.843 -6.480 1.00 0.33 H new ATOM 0 HG11 VAL A 54 -9.899 -0.104 -6.285 1.00 12.50 H new ATOM 0 HG12 VAL A 54 -9.453 -1.378 -5.126 1.00 12.50 H new ATOM 0 HG13 VAL A 54 -9.598 0.310 -4.581 1.00 12.50 H new ATOM 0 HG21 VAL A 54 -8.347 1.488 -7.068 1.00 22.51 H new ATOM 0 HG22 VAL A 54 -7.831 2.029 -5.453 1.00 22.51 H new ATOM 0 HG23 VAL A 54 -6.624 1.444 -6.623 1.00 22.51 H new ATOM 736 N VAL A 55 -5.898 1.239 -3.044 1.00 74.53 N ATOM 737 CA VAL A 55 -5.653 1.784 -1.724 1.00 41.02 C ATOM 738 C VAL A 55 -5.241 3.251 -1.930 1.00 4.54 C ATOM 739 O VAL A 55 -4.656 3.606 -2.955 1.00 3.24 O ATOM 740 CB VAL A 55 -4.622 0.848 -1.041 1.00 3.34 C ATOM 741 CG1 VAL A 55 -4.119 1.398 0.293 1.00 63.32 C ATOM 742 CG2 VAL A 55 -5.170 -0.575 -0.849 1.00 33.10 C ATOM 0 H VAL A 55 -5.190 1.495 -3.733 1.00 74.53 H new ATOM 0 HA VAL A 55 -6.507 1.813 -1.048 1.00 41.02 H new ATOM 0 HB VAL A 55 -3.774 0.802 -1.724 1.00 3.34 H new ATOM 0 HG11 VAL A 55 -3.400 0.702 0.726 1.00 63.32 H new ATOM 0 HG12 VAL A 55 -3.638 2.362 0.131 1.00 63.32 H new ATOM 0 HG13 VAL A 55 -4.960 1.522 0.975 1.00 63.32 H new ATOM 0 HG21 VAL A 55 -4.413 -1.194 -0.367 1.00 33.10 H new ATOM 0 HG22 VAL A 55 -6.062 -0.540 -0.224 1.00 33.10 H new ATOM 0 HG23 VAL A 55 -5.424 -1.001 -1.820 1.00 33.10 H new ATOM 752 N GLU A 56 -5.571 4.139 -0.997 1.00 4.30 N ATOM 753 CA GLU A 56 -5.365 5.576 -1.150 1.00 71.52 C ATOM 754 C GLU A 56 -4.804 6.051 0.186 1.00 12.15 C ATOM 755 O GLU A 56 -5.413 5.851 1.244 1.00 74.32 O ATOM 756 CB GLU A 56 -6.675 6.239 -1.616 1.00 72.52 C ATOM 757 CG GLU A 56 -6.546 7.646 -2.202 1.00 75.22 C ATOM 758 CD GLU A 56 -7.923 8.123 -2.692 1.00 51.14 C ATOM 759 OE1 GLU A 56 -8.802 8.423 -1.847 1.00 12.23 O ATOM 760 OE2 GLU A 56 -8.152 8.156 -3.924 1.00 2.13 O ATOM 0 H GLU A 56 -5.993 3.879 -0.105 1.00 4.30 H new ATOM 0 HA GLU A 56 -4.652 5.853 -1.926 1.00 71.52 H new ATOM 0 HB2 GLU A 56 -7.137 5.596 -2.365 1.00 72.52 H new ATOM 0 HB3 GLU A 56 -7.358 6.282 -0.768 1.00 72.52 H new ATOM 0 HG2 GLU A 56 -6.158 8.332 -1.449 1.00 75.22 H new ATOM 0 HG3 GLU A 56 -5.834 7.644 -3.028 1.00 75.22 H new ATOM 765 N PHE A 57 -3.550 6.495 0.138 1.00 41.14 N ATOM 766 CA PHE A 57 -2.789 6.949 1.287 1.00 42.12 C ATOM 767 C PHE A 57 -3.090 8.422 1.511 1.00 72.23 C ATOM 768 O PHE A 57 -3.751 9.074 0.698 1.00 54.14 O ATOM 769 CB PHE A 57 -1.288 6.724 1.042 1.00 20.13 C ATOM 770 CG PHE A 57 -0.770 5.361 1.454 1.00 42.21 C ATOM 771 CD1 PHE A 57 -1.459 4.176 1.134 1.00 31.35 C ATOM 772 CD2 PHE A 57 0.426 5.282 2.184 1.00 61.11 C ATOM 773 CE1 PHE A 57 -0.955 2.933 1.551 1.00 54.25 C ATOM 774 CE2 PHE A 57 0.952 4.041 2.561 1.00 54.21 C ATOM 775 CZ PHE A 57 0.261 2.862 2.252 1.00 1.50 C ATOM 0 H PHE A 57 -3.023 6.548 -0.734 1.00 41.14 H new ATOM 0 HA PHE A 57 -3.070 6.385 2.176 1.00 42.12 H new ATOM 0 HB2 PHE A 57 -1.082 6.869 -0.019 1.00 20.13 H new ATOM 0 HB3 PHE A 57 -0.728 7.487 1.582 1.00 20.13 H new ATOM 0 HD1 PHE A 57 -2.377 4.223 0.567 1.00 31.35 H new ATOM 0 HD2 PHE A 57 0.946 6.188 2.458 1.00 61.11 H new ATOM 0 HE1 PHE A 57 -1.504 2.029 1.332 1.00 54.25 H new ATOM 0 HE2 PHE A 57 1.892 3.992 3.091 1.00 54.21 H new ATOM 0 HZ PHE A 57 0.661 1.904 2.551 1.00 1.50 H new ATOM 784 N VAL A 58 -2.599 8.960 2.621 1.00 4.30 N ATOM 785 CA VAL A 58 -2.779 10.367 2.910 1.00 14.12 C ATOM 786 C VAL A 58 -1.935 11.222 1.968 1.00 12.10 C ATOM 787 O VAL A 58 -2.498 12.081 1.288 1.00 41.01 O ATOM 788 CB VAL A 58 -2.546 10.624 4.403 1.00 60.21 C ATOM 789 CG1 VAL A 58 -2.464 12.117 4.693 1.00 34.22 C ATOM 790 CG2 VAL A 58 -3.739 10.055 5.183 1.00 1.30 C ATOM 0 H VAL A 58 -2.077 8.443 3.328 1.00 4.30 H new ATOM 0 HA VAL A 58 -3.808 10.670 2.715 1.00 14.12 H new ATOM 0 HB VAL A 58 -1.609 10.151 4.698 1.00 60.21 H new ATOM 0 HG11 VAL A 58 -2.298 12.272 5.759 1.00 34.22 H new ATOM 0 HG12 VAL A 58 -1.638 12.552 4.130 1.00 34.22 H new ATOM 0 HG13 VAL A 58 -3.397 12.597 4.397 1.00 34.22 H new ATOM 0 HG21 VAL A 58 -3.592 10.228 6.249 1.00 1.30 H new ATOM 0 HG22 VAL A 58 -4.655 10.548 4.858 1.00 1.30 H new ATOM 0 HG23 VAL A 58 -3.818 8.984 4.997 1.00 1.30 H new ATOM 800 N ARG A 59 -0.614 11.028 1.907 1.00 51.03 N ATOM 801 CA ARG A 59 0.259 11.936 1.165 1.00 34.43 C ATOM 802 C ARG A 59 1.323 11.169 0.407 1.00 54.24 C ATOM 803 O ARG A 59 1.532 9.982 0.653 1.00 23.12 O ATOM 804 CB ARG A 59 0.853 12.973 2.138 1.00 41.11 C ATOM 805 CG ARG A 59 0.671 14.395 1.597 1.00 32.43 C ATOM 806 CD ARG A 59 0.866 15.406 2.725 1.00 53.53 C ATOM 807 NE ARG A 59 0.737 16.781 2.232 1.00 63.15 N ATOM 808 CZ ARG A 59 0.598 17.885 2.967 1.00 14.12 C ATOM 809 NH1 ARG A 59 0.494 17.834 4.290 1.00 14.00 N ATOM 810 NH2 ARG A 59 0.593 19.057 2.345 1.00 12.35 N ATOM 0 H ARG A 59 -0.130 10.254 2.361 1.00 51.03 H new ATOM 0 HA ARG A 59 -0.319 12.472 0.412 1.00 34.43 H new ATOM 0 HB2 ARG A 59 0.369 12.885 3.111 1.00 41.11 H new ATOM 0 HB3 ARG A 59 1.913 12.770 2.290 1.00 41.11 H new ATOM 0 HG2 ARG A 59 1.388 14.585 0.798 1.00 32.43 H new ATOM 0 HG3 ARG A 59 -0.324 14.505 1.165 1.00 32.43 H new ATOM 0 HD2 ARG A 59 0.130 15.227 3.509 1.00 53.53 H new ATOM 0 HD3 ARG A 59 1.850 15.269 3.174 1.00 53.53 H new ATOM 0 HE ARG A 59 0.756 16.906 1.220 1.00 63.15 H new ATOM 0 HH11 ARG A 59 0.520 16.934 4.769 1.00 14.00 H new ATOM 0 HH12 ARG A 59 0.389 18.695 4.827 1.00 14.00 H new ATOM 0 HH21 ARG A 59 0.694 19.097 1.331 1.00 12.35 H new ATOM 0 HH22 ARG A 59 0.488 19.918 2.881 1.00 12.35 H new ATOM 821 N LYS A 60 2.027 11.863 -0.497 1.00 44.41 N ATOM 822 CA LYS A 60 3.142 11.265 -1.224 1.00 21.24 C ATOM 823 C LYS A 60 4.172 10.715 -0.252 1.00 52.13 C ATOM 824 O LYS A 60 4.779 9.713 -0.584 1.00 15.34 O ATOM 825 CB LYS A 60 3.809 12.266 -2.190 1.00 61.52 C ATOM 826 CG LYS A 60 5.100 11.690 -2.807 1.00 44.13 C ATOM 827 CD LYS A 60 5.540 12.421 -4.072 1.00 40.31 C ATOM 828 CE LYS A 60 4.930 11.764 -5.317 1.00 11.22 C ATOM 829 NZ LYS A 60 5.050 12.644 -6.497 1.00 52.34 N ATOM 0 H LYS A 60 1.841 12.836 -0.738 1.00 44.41 H new ATOM 0 HA LYS A 60 2.737 10.450 -1.823 1.00 21.24 H new ATOM 0 HB2 LYS A 60 3.110 12.525 -2.985 1.00 61.52 H new ATOM 0 HB3 LYS A 60 4.041 13.188 -1.656 1.00 61.52 H new ATOM 0 HG2 LYS A 60 5.901 11.740 -2.069 1.00 44.13 H new ATOM 0 HG3 LYS A 60 4.945 10.636 -3.039 1.00 44.13 H new ATOM 0 HD2 LYS A 60 5.234 13.466 -4.019 1.00 40.31 H new ATOM 0 HD3 LYS A 60 6.628 12.410 -4.145 1.00 40.31 H new ATOM 0 HE2 LYS A 60 5.431 10.816 -5.514 1.00 11.22 H new ATOM 0 HE3 LYS A 60 3.880 11.537 -5.134 1.00 11.22 H new ATOM 0 HZ1 LYS A 60 4.936 12.080 -7.364 1.00 52.34 H new ATOM 0 HZ2 LYS A 60 4.312 13.376 -6.461 1.00 52.34 H new ATOM 0 HZ3 LYS A 60 5.986 13.097 -6.499 1.00 52.34 H new ATOM 839 N GLU A 61 4.425 11.355 0.888 1.00 63.34 N ATOM 840 CA GLU A 61 5.542 10.943 1.732 1.00 63.55 C ATOM 841 C GLU A 61 5.269 9.549 2.314 1.00 15.10 C ATOM 842 O GLU A 61 6.108 8.653 2.184 1.00 42.31 O ATOM 843 CB GLU A 61 5.840 12.016 2.792 1.00 60.41 C ATOM 844 CG GLU A 61 5.935 13.448 2.219 1.00 54.31 C ATOM 845 CD GLU A 61 6.727 13.587 0.908 1.00 31.50 C ATOM 846 OE1 GLU A 61 7.752 12.900 0.708 1.00 20.21 O ATOM 847 OE2 GLU A 61 6.326 14.405 0.045 1.00 44.21 O ATOM 0 H GLU A 61 3.884 12.144 1.242 1.00 63.34 H new ATOM 0 HA GLU A 61 6.451 10.855 1.137 1.00 63.55 H new ATOM 0 HB2 GLU A 61 5.059 11.990 3.552 1.00 60.41 H new ATOM 0 HB3 GLU A 61 6.778 11.771 3.290 1.00 60.41 H new ATOM 0 HG2 GLU A 61 4.925 13.822 2.054 1.00 54.31 H new ATOM 0 HG3 GLU A 61 6.394 14.091 2.970 1.00 54.31 H new ATOM 852 N ASP A 62 4.063 9.350 2.854 1.00 25.32 N ATOM 853 CA ASP A 62 3.532 8.067 3.315 1.00 53.14 C ATOM 854 C ASP A 62 3.543 7.068 2.154 1.00 31.12 C ATOM 855 O ASP A 62 4.075 5.966 2.264 1.00 44.52 O ATOM 856 CB ASP A 62 2.093 8.230 3.853 1.00 33.41 C ATOM 857 CG ASP A 62 1.949 9.282 4.948 1.00 1.12 C ATOM 858 OD1 ASP A 62 1.939 10.486 4.592 1.00 24.43 O ATOM 859 OD2 ASP A 62 1.850 8.904 6.136 1.00 74.35 O ATOM 0 H ASP A 62 3.401 10.115 2.987 1.00 25.32 H new ATOM 0 HA ASP A 62 4.160 7.698 4.126 1.00 53.14 H new ATOM 0 HB2 ASP A 62 1.435 8.492 3.024 1.00 33.41 H new ATOM 0 HB3 ASP A 62 1.751 7.270 4.240 1.00 33.41 H new ATOM 863 N MET A 63 2.971 7.463 1.012 1.00 40.01 N ATOM 864 CA MET A 63 2.885 6.632 -0.182 1.00 53.24 C ATOM 865 C MET A 63 4.263 6.139 -0.631 1.00 62.21 C ATOM 866 O MET A 63 4.414 4.956 -0.935 1.00 53.55 O ATOM 867 CB MET A 63 2.199 7.423 -1.301 1.00 63.12 C ATOM 868 CG MET A 63 2.234 6.632 -2.608 1.00 44.04 C ATOM 869 SD MET A 63 1.327 7.363 -3.977 1.00 14.14 S ATOM 870 CE MET A 63 2.486 8.678 -4.407 1.00 3.42 C ATOM 0 H MET A 63 2.550 8.384 0.895 1.00 40.01 H new ATOM 0 HA MET A 63 2.293 5.748 0.054 1.00 53.24 H new ATOM 0 HB2 MET A 63 1.166 7.636 -1.025 1.00 63.12 H new ATOM 0 HB3 MET A 63 2.698 8.383 -1.435 1.00 63.12 H new ATOM 0 HG2 MET A 63 3.274 6.507 -2.909 1.00 44.04 H new ATOM 0 HG3 MET A 63 1.834 5.635 -2.421 1.00 44.04 H new ATOM 0 HE1 MET A 63 2.092 9.249 -5.248 1.00 3.42 H new ATOM 0 HE2 MET A 63 2.621 9.339 -3.550 1.00 3.42 H new ATOM 0 HE3 MET A 63 3.446 8.241 -4.683 1.00 3.42 H new ATOM 878 N THR A 64 5.242 7.032 -0.766 1.00 42.21 N ATOM 879 CA THR A 64 6.620 6.668 -1.061 1.00 64.43 C ATOM 880 C THR A 64 7.106 5.664 -0.027 1.00 1.30 C ATOM 881 O THR A 64 7.554 4.596 -0.429 1.00 12.14 O ATOM 882 CB THR A 64 7.521 7.910 -1.133 1.00 14.13 C ATOM 883 OG1 THR A 64 7.040 8.807 -2.114 1.00 40.05 O ATOM 884 CG2 THR A 64 8.964 7.560 -1.516 1.00 24.52 C ATOM 0 H THR A 64 5.096 8.037 -0.672 1.00 42.21 H new ATOM 0 HA THR A 64 6.668 6.199 -2.044 1.00 64.43 H new ATOM 0 HB THR A 64 7.505 8.356 -0.139 1.00 14.13 H new ATOM 0 HG1 THR A 64 6.229 9.248 -1.785 1.00 40.05 H new ATOM 0 HG21 THR A 64 9.562 8.471 -1.554 1.00 24.52 H new ATOM 0 HG22 THR A 64 9.383 6.882 -0.773 1.00 24.52 H new ATOM 0 HG23 THR A 64 8.974 7.078 -2.494 1.00 24.52 H new ATOM 892 N TYR A 65 6.999 5.960 1.276 1.00 33.54 N ATOM 893 CA TYR A 65 7.455 5.075 2.348 1.00 11.43 C ATOM 894 C TYR A 65 6.926 3.643 2.161 1.00 20.34 C ATOM 895 O TYR A 65 7.636 2.680 2.456 1.00 31.52 O ATOM 896 CB TYR A 65 7.044 5.683 3.702 1.00 24.35 C ATOM 897 CG TYR A 65 7.656 5.047 4.934 1.00 24.41 C ATOM 898 CD1 TYR A 65 7.146 3.831 5.424 1.00 75.42 C ATOM 899 CD2 TYR A 65 8.698 5.690 5.625 1.00 62.14 C ATOM 900 CE1 TYR A 65 7.652 3.260 6.602 1.00 4.11 C ATOM 901 CE2 TYR A 65 9.238 5.107 6.784 1.00 65.32 C ATOM 902 CZ TYR A 65 8.718 3.889 7.277 1.00 3.01 C ATOM 903 OH TYR A 65 9.269 3.302 8.374 1.00 72.31 O ATOM 0 H TYR A 65 6.589 6.830 1.615 1.00 33.54 H new ATOM 0 HA TYR A 65 8.542 4.994 2.319 1.00 11.43 H new ATOM 0 HB2 TYR A 65 7.306 6.741 3.696 1.00 24.35 H new ATOM 0 HB3 TYR A 65 5.959 5.624 3.789 1.00 24.35 H new ATOM 0 HD1 TYR A 65 6.354 3.330 4.886 1.00 75.42 H new ATOM 0 HD2 TYR A 65 9.084 6.632 5.265 1.00 62.14 H new ATOM 0 HE1 TYR A 65 7.228 2.345 6.989 1.00 4.11 H new ATOM 0 HE2 TYR A 65 10.054 5.592 7.300 1.00 65.32 H new ATOM 0 HH TYR A 65 9.993 3.866 8.718 1.00 72.31 H new ATOM 912 N ALA A 66 5.723 3.491 1.597 1.00 64.45 N ATOM 913 CA ALA A 66 5.110 2.197 1.325 1.00 51.22 C ATOM 914 C ALA A 66 5.976 1.368 0.372 1.00 5.42 C ATOM 915 O ALA A 66 6.245 0.203 0.647 1.00 43.02 O ATOM 916 CB ALA A 66 3.680 2.358 0.794 1.00 72.55 C ATOM 0 H ALA A 66 5.142 4.280 1.314 1.00 64.45 H new ATOM 0 HA ALA A 66 5.045 1.653 2.267 1.00 51.22 H new ATOM 0 HB1 ALA A 66 3.251 1.375 0.601 1.00 72.55 H new ATOM 0 HB2 ALA A 66 3.074 2.880 1.534 1.00 72.55 H new ATOM 0 HB3 ALA A 66 3.698 2.934 -0.131 1.00 72.55 H new ATOM 922 N VAL A 67 6.475 1.958 -0.715 1.00 1.42 N ATOM 923 CA VAL A 67 7.321 1.246 -1.675 1.00 32.41 C ATOM 924 C VAL A 67 8.682 0.899 -1.054 1.00 0.32 C ATOM 925 O VAL A 67 9.408 0.075 -1.607 1.00 43.03 O ATOM 926 CB VAL A 67 7.519 2.066 -2.976 1.00 54.53 C ATOM 927 CG1 VAL A 67 7.842 1.156 -4.175 1.00 41.14 C ATOM 928 CG2 VAL A 67 6.291 2.880 -3.391 1.00 2.05 C ATOM 0 H VAL A 67 6.306 2.935 -0.954 1.00 1.42 H new ATOM 0 HA VAL A 67 6.809 0.319 -1.934 1.00 32.41 H new ATOM 0 HB VAL A 67 8.342 2.738 -2.735 1.00 54.53 H new ATOM 0 HG11 VAL A 67 7.974 1.765 -5.069 1.00 41.14 H new ATOM 0 HG12 VAL A 67 8.759 0.602 -3.975 1.00 41.14 H new ATOM 0 HG13 VAL A 67 7.022 0.455 -4.331 1.00 41.14 H new ATOM 0 HG21 VAL A 67 6.509 3.425 -4.309 1.00 2.05 H new ATOM 0 HG22 VAL A 67 5.449 2.208 -3.559 1.00 2.05 H new ATOM 0 HG23 VAL A 67 6.039 3.587 -2.601 1.00 2.05 H new ATOM 938 N ARG A 68 9.072 1.530 0.062 1.00 63.34 N ATOM 939 CA ARG A 68 10.443 1.457 0.571 1.00 45.22 C ATOM 940 C ARG A 68 10.566 0.629 1.841 1.00 34.41 C ATOM 941 O ARG A 68 11.682 0.231 2.169 1.00 54.33 O ATOM 942 CB ARG A 68 11.021 2.866 0.771 1.00 54.11 C ATOM 943 CG ARG A 68 10.783 3.777 -0.442 1.00 14.12 C ATOM 944 CD ARG A 68 11.794 4.913 -0.557 1.00 0.53 C ATOM 945 NE ARG A 68 11.734 5.854 0.576 1.00 64.24 N ATOM 946 CZ ARG A 68 12.719 6.693 0.912 1.00 13.00 C ATOM 947 NH1 ARG A 68 13.837 6.750 0.197 1.00 72.43 N ATOM 948 NH2 ARG A 68 12.579 7.493 1.961 1.00 41.02 N ATOM 0 H ARG A 68 8.448 2.101 0.632 1.00 63.34 H new ATOM 0 HA ARG A 68 11.031 0.938 -0.186 1.00 45.22 H new ATOM 0 HB2 ARG A 68 10.570 3.318 1.655 1.00 54.11 H new ATOM 0 HB3 ARG A 68 12.092 2.792 0.961 1.00 54.11 H new ATOM 0 HG2 ARG A 68 10.819 3.176 -1.351 1.00 14.12 H new ATOM 0 HG3 ARG A 68 9.780 4.199 -0.378 1.00 14.12 H new ATOM 0 HD2 ARG A 68 12.798 4.493 -0.621 1.00 0.53 H new ATOM 0 HD3 ARG A 68 11.616 5.458 -1.484 1.00 0.53 H new ATOM 0 HE ARG A 68 10.885 5.866 1.141 1.00 64.24 H new ATOM 0 HH11 ARG A 68 13.952 6.149 -0.619 1.00 72.43 H new ATOM 0 HH12 ARG A 68 14.581 7.395 0.464 1.00 72.43 H new ATOM 0 HH21 ARG A 68 11.720 7.468 2.511 1.00 41.02 H new ATOM 0 HH22 ARG A 68 13.330 8.133 2.218 1.00 41.02 H new ATOM 959 N LYS A 69 9.466 0.408 2.565 1.00 55.14 N ATOM 960 CA LYS A 69 9.436 -0.337 3.820 1.00 32.42 C ATOM 961 C LYS A 69 8.251 -1.305 3.877 1.00 53.34 C ATOM 962 O LYS A 69 8.197 -2.123 4.796 1.00 24.44 O ATOM 963 CB LYS A 69 9.367 0.664 4.991 1.00 15.01 C ATOM 964 CG LYS A 69 10.677 1.425 5.285 1.00 74.24 C ATOM 965 CD LYS A 69 11.544 0.781 6.379 1.00 34.12 C ATOM 966 CE LYS A 69 12.047 -0.612 5.999 1.00 14.20 C ATOM 967 NZ LYS A 69 12.759 -1.274 7.110 1.00 42.32 N ATOM 0 H LYS A 69 8.548 0.753 2.284 1.00 55.14 H new ATOM 0 HA LYS A 69 10.343 -0.937 3.892 1.00 32.42 H new ATOM 0 HB2 LYS A 69 8.583 1.391 4.780 1.00 15.01 H new ATOM 0 HB3 LYS A 69 9.069 0.126 5.891 1.00 15.01 H new ATOM 0 HG2 LYS A 69 11.260 1.492 4.366 1.00 74.24 H new ATOM 0 HG3 LYS A 69 10.433 2.445 5.583 1.00 74.24 H new ATOM 0 HD2 LYS A 69 12.398 1.426 6.585 1.00 34.12 H new ATOM 0 HD3 LYS A 69 10.966 0.714 7.301 1.00 34.12 H new ATOM 0 HE2 LYS A 69 11.203 -1.229 5.693 1.00 14.20 H new ATOM 0 HE3 LYS A 69 12.713 -0.533 5.140 1.00 14.20 H new ATOM 0 HZ1 LYS A 69 13.081 -2.215 6.805 1.00 42.32 H new ATOM 0 HZ2 LYS A 69 13.581 -0.700 7.387 1.00 42.32 H new ATOM 0 HZ3 LYS A 69 12.118 -1.374 7.922 1.00 42.32 H new ATOM 977 N LEU A 70 7.308 -1.254 2.935 1.00 23.53 N ATOM 978 CA LEU A 70 6.007 -1.927 3.014 1.00 75.34 C ATOM 979 C LEU A 70 5.754 -2.752 1.745 1.00 11.02 C ATOM 980 O LEU A 70 4.617 -3.124 1.463 1.00 22.31 O ATOM 981 CB LEU A 70 4.917 -0.854 3.261 1.00 71.41 C ATOM 982 CG LEU A 70 3.782 -1.188 4.246 1.00 42.43 C ATOM 983 CD1 LEU A 70 2.944 -2.379 3.819 1.00 73.32 C ATOM 984 CD2 LEU A 70 4.305 -1.417 5.661 1.00 3.03 C ATOM 0 H LEU A 70 7.430 -0.728 2.070 1.00 23.53 H new ATOM 0 HA LEU A 70 5.986 -2.633 3.844 1.00 75.34 H new ATOM 0 HB2 LEU A 70 5.413 0.049 3.617 1.00 71.41 H new ATOM 0 HB3 LEU A 70 4.464 -0.611 2.300 1.00 71.41 H new ATOM 0 HG LEU A 70 3.136 -0.310 4.238 1.00 42.43 H new ATOM 0 HD11 LEU A 70 2.163 -2.558 4.558 1.00 73.32 H new ATOM 0 HD12 LEU A 70 2.487 -2.174 2.851 1.00 73.32 H new ATOM 0 HD13 LEU A 70 3.579 -3.261 3.741 1.00 73.32 H new ATOM 0 HD21 LEU A 70 3.472 -1.650 6.324 1.00 3.03 H new ATOM 0 HD22 LEU A 70 5.010 -2.249 5.658 1.00 3.03 H new ATOM 0 HD23 LEU A 70 4.808 -0.516 6.013 1.00 3.03 H new ATOM 995 N ASP A 71 6.787 -3.053 0.957 1.00 11.24 N ATOM 996 CA ASP A 71 6.673 -3.669 -0.358 1.00 11.14 C ATOM 997 C ASP A 71 7.199 -5.108 -0.368 1.00 21.43 C ATOM 998 O ASP A 71 8.055 -5.485 0.434 1.00 35.40 O ATOM 999 CB ASP A 71 7.336 -2.743 -1.393 1.00 2.22 C ATOM 1000 CG ASP A 71 8.580 -3.322 -2.063 1.00 73.42 C ATOM 1001 OD1 ASP A 71 9.636 -3.404 -1.397 1.00 3.35 O ATOM 1002 OD2 ASP A 71 8.487 -3.636 -3.274 1.00 44.31 O ATOM 0 H ASP A 71 7.753 -2.868 1.228 1.00 11.24 H new ATOM 0 HA ASP A 71 5.624 -3.774 -0.633 1.00 11.14 H new ATOM 0 HB2 ASP A 71 6.605 -2.500 -2.164 1.00 2.22 H new ATOM 0 HB3 ASP A 71 7.606 -1.807 -0.903 1.00 2.22 H new ATOM 1006 N ASN A 72 6.631 -5.939 -1.254 1.00 71.15 N ATOM 1007 CA ASN A 72 6.761 -7.402 -1.295 1.00 55.25 C ATOM 1008 C ASN A 72 6.608 -8.065 0.090 1.00 24.31 C ATOM 1009 O ASN A 72 7.257 -9.076 0.380 1.00 42.21 O ATOM 1010 CB ASN A 72 8.013 -7.839 -2.083 1.00 12.30 C ATOM 1011 CG ASN A 72 7.761 -9.149 -2.833 1.00 3.24 C ATOM 1012 OD1 ASN A 72 7.803 -9.195 -4.058 1.00 31.24 O ATOM 1013 ND2 ASN A 72 7.425 -10.230 -2.149 1.00 35.35 N ATOM 0 H ASN A 72 6.035 -5.588 -2.003 1.00 71.15 H new ATOM 0 HA ASN A 72 5.912 -7.787 -1.859 1.00 55.25 H new ATOM 0 HB2 ASN A 72 8.292 -7.059 -2.791 1.00 12.30 H new ATOM 0 HB3 ASN A 72 8.852 -7.963 -1.399 1.00 12.30 H new ATOM 0 HD21 ASN A 72 7.203 -11.096 -2.640 1.00 35.35 H new ATOM 0 HD22 ASN A 72 7.388 -10.198 -1.130 1.00 35.35 H new ATOM 1019 N THR A 73 5.785 -7.486 0.969 1.00 31.33 N ATOM 1020 CA THR A 73 5.530 -8.000 2.311 1.00 0.20 C ATOM 1021 C THR A 73 4.618 -9.218 2.228 1.00 33.31 C ATOM 1022 O THR A 73 4.118 -9.563 1.154 1.00 31.11 O ATOM 1023 CB THR A 73 4.882 -6.916 3.191 1.00 13.00 C ATOM 1024 OG1 THR A 73 3.617 -6.542 2.675 1.00 41.51 O ATOM 1025 CG2 THR A 73 5.773 -5.677 3.279 1.00 45.02 C ATOM 0 H THR A 73 5.269 -6.631 0.761 1.00 31.33 H new ATOM 0 HA THR A 73 6.479 -8.289 2.763 1.00 0.20 H new ATOM 0 HB THR A 73 4.756 -7.337 4.189 1.00 13.00 H new ATOM 0 HG1 THR A 73 2.951 -7.217 2.921 1.00 41.51 H new ATOM 0 HG21 THR A 73 5.292 -4.927 3.906 1.00 45.02 H new ATOM 0 HG22 THR A 73 6.735 -5.951 3.713 1.00 45.02 H new ATOM 0 HG23 THR A 73 5.929 -5.269 2.280 1.00 45.02 H new ATOM 1033 N LYS A 74 4.340 -9.840 3.371 1.00 4.50 N ATOM 1034 CA LYS A 74 3.218 -10.759 3.511 1.00 1.30 C ATOM 1035 C LYS A 74 1.888 -10.004 3.533 1.00 32.25 C ATOM 1036 O LYS A 74 1.876 -8.768 3.539 1.00 34.12 O ATOM 1037 CB LYS A 74 3.394 -11.612 4.780 1.00 42.14 C ATOM 1038 CG LYS A 74 3.074 -13.091 4.502 1.00 20.31 C ATOM 1039 CD LYS A 74 3.917 -14.065 5.349 1.00 61.25 C ATOM 1040 CE LYS A 74 4.243 -15.386 4.639 1.00 21.31 C ATOM 1041 NZ LYS A 74 5.114 -15.187 3.461 1.00 64.42 N ATOM 0 H LYS A 74 4.886 -9.720 4.224 1.00 4.50 H new ATOM 0 HA LYS A 74 3.201 -11.423 2.646 1.00 1.30 H new ATOM 0 HB2 LYS A 74 4.417 -11.520 5.144 1.00 42.14 H new ATOM 0 HB3 LYS A 74 2.740 -11.237 5.568 1.00 42.14 H new ATOM 0 HG2 LYS A 74 2.017 -13.270 4.698 1.00 20.31 H new ATOM 0 HG3 LYS A 74 3.242 -13.300 3.445 1.00 20.31 H new ATOM 0 HD2 LYS A 74 4.849 -13.574 5.628 1.00 61.25 H new ATOM 0 HD3 LYS A 74 3.382 -14.283 6.273 1.00 61.25 H new ATOM 0 HE2 LYS A 74 4.732 -16.062 5.340 1.00 21.31 H new ATOM 0 HE3 LYS A 74 3.316 -15.867 4.326 1.00 21.31 H new ATOM 0 HZ1 LYS A 74 5.553 -16.092 3.197 1.00 64.42 H new ATOM 0 HZ2 LYS A 74 4.546 -14.833 2.665 1.00 64.42 H new ATOM 0 HZ3 LYS A 74 5.857 -14.496 3.691 1.00 64.42 H new ATOM 1051 N PHE A 75 0.796 -10.766 3.585 1.00 32.32 N ATOM 1052 CA PHE A 75 -0.567 -10.360 3.853 1.00 62.32 C ATOM 1053 C PHE A 75 -1.304 -11.525 4.492 1.00 11.50 C ATOM 1054 O PHE A 75 -1.272 -12.633 3.957 1.00 0.55 O ATOM 1055 CB PHE A 75 -1.248 -9.948 2.540 1.00 14.34 C ATOM 1056 CG PHE A 75 -2.733 -9.650 2.624 1.00 72.14 C ATOM 1057 CD1 PHE A 75 -3.660 -10.703 2.511 1.00 74.12 C ATOM 1058 CD2 PHE A 75 -3.197 -8.332 2.786 1.00 63.51 C ATOM 1059 CE1 PHE A 75 -5.041 -10.444 2.551 1.00 24.14 C ATOM 1060 CE2 PHE A 75 -4.581 -8.081 2.813 1.00 41.31 C ATOM 1061 CZ PHE A 75 -5.506 -9.128 2.693 1.00 41.12 C ATOM 0 H PHE A 75 0.858 -11.772 3.425 1.00 32.32 H new ATOM 0 HA PHE A 75 -0.581 -9.507 4.532 1.00 62.32 H new ATOM 0 HB2 PHE A 75 -0.742 -9.063 2.154 1.00 14.34 H new ATOM 0 HB3 PHE A 75 -1.098 -10.745 1.811 1.00 14.34 H new ATOM 0 HD1 PHE A 75 -3.308 -11.717 2.393 1.00 74.12 H new ATOM 0 HD2 PHE A 75 -2.495 -7.518 2.889 1.00 63.51 H new ATOM 0 HE1 PHE A 75 -5.745 -11.259 2.472 1.00 24.14 H new ATOM 0 HE2 PHE A 75 -4.936 -7.068 2.928 1.00 41.31 H new ATOM 0 HZ PHE A 75 -6.566 -8.923 2.710 1.00 41.12 H new ATOM 1070 N ARG A 76 -1.957 -11.282 5.629 1.00 2.20 N ATOM 1071 CA ARG A 76 -2.760 -12.266 6.343 1.00 23.32 C ATOM 1072 C ARG A 76 -4.089 -12.463 5.620 1.00 73.22 C ATOM 1073 O ARG A 76 -4.811 -11.495 5.406 1.00 13.34 O ATOM 1074 CB ARG A 76 -2.972 -11.786 7.792 1.00 53.43 C ATOM 1075 CG ARG A 76 -2.046 -12.507 8.785 1.00 41.35 C ATOM 1076 CD ARG A 76 -2.635 -13.830 9.294 1.00 52.24 C ATOM 1077 NE ARG A 76 -3.708 -13.581 10.268 1.00 32.25 N ATOM 1078 CZ ARG A 76 -5.026 -13.618 10.045 1.00 34.42 C ATOM 1079 NH1 ARG A 76 -5.532 -14.122 8.922 1.00 60.51 N ATOM 1080 NH2 ARG A 76 -5.850 -13.132 10.961 1.00 53.14 N ATOM 0 H ARG A 76 -1.939 -10.371 6.088 1.00 2.20 H new ATOM 0 HA ARG A 76 -2.247 -13.227 6.370 1.00 23.32 H new ATOM 0 HB2 ARG A 76 -2.794 -10.712 7.847 1.00 53.43 H new ATOM 0 HB3 ARG A 76 -4.010 -11.952 8.080 1.00 53.43 H new ATOM 0 HG2 ARG A 76 -1.087 -12.702 8.305 1.00 41.35 H new ATOM 0 HG3 ARG A 76 -1.850 -11.852 9.634 1.00 41.35 H new ATOM 0 HD2 ARG A 76 -3.025 -14.407 8.455 1.00 52.24 H new ATOM 0 HD3 ARG A 76 -1.850 -14.429 9.755 1.00 52.24 H new ATOM 0 HE ARG A 76 -3.415 -13.355 11.218 1.00 32.25 H new ATOM 0 HH11 ARG A 76 -4.910 -14.493 8.204 1.00 60.51 H new ATOM 0 HH12 ARG A 76 -6.542 -14.137 8.779 1.00 60.51 H new ATOM 0 HH21 ARG A 76 -5.477 -12.736 11.824 1.00 53.14 H new ATOM 0 HH22 ARG A 76 -6.858 -13.154 10.804 1.00 53.14 H new ATOM 1091 N SER A 77 -4.415 -13.700 5.253 1.00 23.43 N ATOM 1092 CA SER A 77 -5.613 -14.016 4.492 1.00 63.14 C ATOM 1093 C SER A 77 -6.653 -14.687 5.387 1.00 41.51 C ATOM 1094 O SER A 77 -6.317 -15.372 6.359 1.00 51.32 O ATOM 1095 CB SER A 77 -5.249 -15.014 3.374 1.00 14.31 C ATOM 1096 OG SER A 77 -3.934 -14.855 2.862 1.00 72.12 O ATOM 0 H SER A 77 -3.847 -14.516 5.480 1.00 23.43 H new ATOM 0 HA SER A 77 -6.017 -13.090 4.082 1.00 63.14 H new ATOM 0 HB2 SER A 77 -5.358 -16.029 3.757 1.00 14.31 H new ATOM 0 HB3 SER A 77 -5.962 -14.904 2.557 1.00 14.31 H new ATOM 0 HG SER A 77 -3.716 -15.612 2.280 1.00 72.12 H new ATOM 1101 N HIS A 78 -7.919 -14.610 4.980 1.00 35.20 N ATOM 1102 CA HIS A 78 -9.055 -15.127 5.733 1.00 34.30 C ATOM 1103 C HIS A 78 -9.229 -16.647 5.549 1.00 14.53 C ATOM 1104 O HIS A 78 -10.143 -17.252 6.111 1.00 55.12 O ATOM 1105 CB HIS A 78 -10.309 -14.328 5.342 1.00 24.20 C ATOM 1106 CG HIS A 78 -11.308 -14.281 6.462 1.00 24.41 C ATOM 1107 ND1 HIS A 78 -12.381 -15.124 6.620 1.00 42.12 N ATOM 1108 CD2 HIS A 78 -11.257 -13.455 7.551 1.00 12.33 C ATOM 1109 CE1 HIS A 78 -12.961 -14.828 7.791 1.00 51.23 C ATOM 1110 NE2 HIS A 78 -12.323 -13.805 8.389 1.00 42.14 N ATOM 0 H HIS A 78 -8.187 -14.176 4.097 1.00 35.20 H new ATOM 0 HA HIS A 78 -8.876 -14.993 6.800 1.00 34.30 H new ATOM 0 HB2 HIS A 78 -10.023 -13.313 5.067 1.00 24.20 H new ATOM 0 HB3 HIS A 78 -10.769 -14.779 4.463 1.00 24.20 H new ATOM 0 HD2 HIS A 78 -10.530 -12.677 7.731 1.00 12.33 H new ATOM 0 HE1 HIS A 78 -13.821 -15.339 8.198 1.00 51.23 H new ATOM 0 HE2 HIS A 78 -12.568 -13.370 9.278 1.00 42.14 H new ATOM 1117 N GLU A 79 -8.360 -17.271 4.751 1.00 55.52 N ATOM 1118 CA GLU A 79 -8.213 -18.716 4.584 1.00 23.33 C ATOM 1119 C GLU A 79 -7.274 -19.314 5.642 1.00 52.43 C ATOM 1120 O GLU A 79 -6.950 -20.496 5.560 1.00 53.25 O ATOM 1121 CB GLU A 79 -7.710 -18.995 3.151 1.00 1.20 C ATOM 1122 CG GLU A 79 -8.851 -19.333 2.189 1.00 22.15 C ATOM 1123 CD GLU A 79 -9.149 -20.826 2.165 1.00 43.41 C ATOM 1124 OE1 GLU A 79 -9.869 -21.336 3.053 1.00 23.44 O ATOM 1125 OE2 GLU A 79 -8.739 -21.504 1.197 1.00 0.10 O ATOM 0 H GLU A 79 -7.703 -16.750 4.171 1.00 55.52 H new ATOM 0 HA GLU A 79 -9.179 -19.199 4.728 1.00 23.33 H new ATOM 0 HB2 GLU A 79 -7.173 -18.122 2.781 1.00 1.20 H new ATOM 0 HB3 GLU A 79 -6.999 -19.821 3.172 1.00 1.20 H new ATOM 0 HG2 GLU A 79 -9.748 -18.788 2.484 1.00 22.15 H new ATOM 0 HG3 GLU A 79 -8.591 -18.998 1.185 1.00 22.15 H new ATOM 1130 N GLY A 80 -6.794 -18.519 6.611 1.00 65.43 N ATOM 1131 CA GLY A 80 -5.854 -19.003 7.619 1.00 33.33 C ATOM 1132 C GLY A 80 -4.484 -19.303 7.021 1.00 32.41 C ATOM 1133 O GLY A 80 -3.682 -20.021 7.618 1.00 40.02 O ATOM 0 H GLY A 80 -7.046 -17.536 6.713 1.00 65.43 H new ATOM 0 HA2 GLY A 80 -5.751 -18.257 8.407 1.00 33.33 H new ATOM 0 HA3 GLY A 80 -6.253 -19.905 8.084 1.00 33.33 H new ATOM 1137 N GLU A 81 -4.199 -18.729 5.859 1.00 34.42 N ATOM 1138 CA GLU A 81 -2.917 -18.706 5.181 1.00 25.40 C ATOM 1139 C GLU A 81 -2.513 -17.250 5.002 1.00 15.50 C ATOM 1140 O GLU A 81 -3.272 -16.352 5.378 1.00 43.52 O ATOM 1141 CB GLU A 81 -3.030 -19.442 3.841 1.00 54.01 C ATOM 1142 CG GLU A 81 -4.044 -18.771 2.895 1.00 51.34 C ATOM 1143 CD GLU A 81 -4.166 -19.526 1.576 1.00 14.32 C ATOM 1144 OE1 GLU A 81 -4.497 -20.733 1.619 1.00 32.11 O ATOM 1145 OE2 GLU A 81 -3.915 -18.904 0.521 1.00 32.43 O ATOM 0 H GLU A 81 -4.915 -18.231 5.329 1.00 34.42 H new ATOM 0 HA GLU A 81 -2.150 -19.217 5.762 1.00 25.40 H new ATOM 0 HB2 GLU A 81 -2.052 -19.472 3.361 1.00 54.01 H new ATOM 0 HB3 GLU A 81 -3.330 -20.475 4.019 1.00 54.01 H new ATOM 0 HG2 GLU A 81 -5.019 -18.725 3.380 1.00 51.34 H new ATOM 0 HG3 GLU A 81 -3.736 -17.744 2.700 1.00 51.34 H new ATOM 1150 N THR A 82 -1.334 -16.997 4.434 1.00 5.30 N ATOM 1151 CA THR A 82 -0.858 -15.645 4.204 1.00 13.22 C ATOM 1152 C THR A 82 -0.161 -15.634 2.833 1.00 60.31 C ATOM 1153 O THR A 82 0.564 -16.582 2.497 1.00 0.12 O ATOM 1154 CB THR A 82 -0.031 -15.159 5.428 1.00 20.24 C ATOM 1155 OG1 THR A 82 1.238 -15.767 5.532 1.00 40.33 O ATOM 1156 CG2 THR A 82 -0.679 -15.501 6.783 1.00 22.15 C ATOM 0 H THR A 82 -0.689 -17.724 4.124 1.00 5.30 H new ATOM 0 HA THR A 82 -1.654 -14.904 4.138 1.00 13.22 H new ATOM 0 HB THR A 82 0.028 -14.086 5.243 1.00 20.24 H new ATOM 0 HG1 THR A 82 1.639 -15.541 6.397 1.00 40.33 H new ATOM 0 HG21 THR A 82 -0.048 -15.132 7.592 1.00 22.15 H new ATOM 0 HG22 THR A 82 -1.661 -15.031 6.846 1.00 22.15 H new ATOM 0 HG23 THR A 82 -0.788 -16.582 6.872 1.00 22.15 H new ATOM 1164 N ALA A 83 -0.430 -14.639 1.981 1.00 63.34 N ATOM 1165 CA ALA A 83 0.243 -14.470 0.687 1.00 71.53 C ATOM 1166 C ALA A 83 1.332 -13.414 0.799 1.00 3.34 C ATOM 1167 O ALA A 83 1.411 -12.749 1.828 1.00 3.31 O ATOM 1168 CB ALA A 83 -0.786 -14.083 -0.384 1.00 54.21 C ATOM 0 H ALA A 83 -1.128 -13.920 2.172 1.00 63.34 H new ATOM 0 HA ALA A 83 0.710 -15.411 0.396 1.00 71.53 H new ATOM 0 HB1 ALA A 83 -0.283 -13.958 -1.343 1.00 54.21 H new ATOM 0 HB2 ALA A 83 -1.537 -14.868 -0.467 1.00 54.21 H new ATOM 0 HB3 ALA A 83 -1.269 -13.147 -0.103 1.00 54.21 H new ATOM 1174 N TYR A 84 2.148 -13.217 -0.240 1.00 53.23 N ATOM 1175 CA TYR A 84 2.863 -11.959 -0.388 1.00 75.11 C ATOM 1176 C TYR A 84 1.970 -10.980 -1.155 1.00 63.31 C ATOM 1177 O TYR A 84 1.033 -11.401 -1.836 1.00 73.25 O ATOM 1178 CB TYR A 84 4.240 -12.161 -1.044 1.00 4.11 C ATOM 1179 CG TYR A 84 4.241 -12.377 -2.545 1.00 12.32 C ATOM 1180 CD1 TYR A 84 4.248 -11.272 -3.421 1.00 51.24 C ATOM 1181 CD2 TYR A 84 4.249 -13.683 -3.067 1.00 40.01 C ATOM 1182 CE1 TYR A 84 4.184 -11.480 -4.810 1.00 35.43 C ATOM 1183 CE2 TYR A 84 4.220 -13.893 -4.457 1.00 4.00 C ATOM 1184 CZ TYR A 84 4.156 -12.790 -5.335 1.00 31.33 C ATOM 1185 OH TYR A 84 4.073 -12.980 -6.680 1.00 41.21 O ATOM 0 H TYR A 84 2.324 -13.902 -0.975 1.00 53.23 H new ATOM 0 HA TYR A 84 3.077 -11.535 0.593 1.00 75.11 H new ATOM 0 HB2 TYR A 84 4.856 -11.289 -0.823 1.00 4.11 H new ATOM 0 HB3 TYR A 84 4.721 -13.019 -0.574 1.00 4.11 H new ATOM 0 HD1 TYR A 84 4.302 -10.268 -3.026 1.00 51.24 H new ATOM 0 HD2 TYR A 84 4.278 -14.529 -2.397 1.00 40.01 H new ATOM 0 HE1 TYR A 84 4.156 -10.633 -5.479 1.00 35.43 H new ATOM 0 HE2 TYR A 84 4.247 -14.898 -4.852 1.00 4.00 H new ATOM 0 HH TYR A 84 4.065 -13.940 -6.875 1.00 41.21 H new ATOM 1194 N ILE A 85 2.270 -9.686 -1.078 1.00 74.15 N ATOM 1195 CA ILE A 85 1.609 -8.640 -1.848 1.00 11.30 C ATOM 1196 C ILE A 85 2.653 -7.655 -2.356 1.00 13.20 C ATOM 1197 O ILE A 85 3.631 -7.338 -1.680 1.00 3.50 O ATOM 1198 CB ILE A 85 0.494 -7.943 -1.044 1.00 2.10 C ATOM 1199 CG1 ILE A 85 0.967 -7.468 0.346 1.00 13.00 C ATOM 1200 CG2 ILE A 85 -0.759 -8.838 -0.972 1.00 23.50 C ATOM 1201 CD1 ILE A 85 -0.038 -6.561 1.065 1.00 34.44 C ATOM 0 H ILE A 85 2.999 -9.328 -0.461 1.00 74.15 H new ATOM 0 HA ILE A 85 1.112 -9.096 -2.704 1.00 11.30 H new ATOM 0 HB ILE A 85 0.221 -7.033 -1.578 1.00 2.10 H new ATOM 0 HG12 ILE A 85 1.166 -8.340 0.969 1.00 13.00 H new ATOM 0 HG13 ILE A 85 1.910 -6.933 0.235 1.00 13.00 H new ATOM 0 HG21 ILE A 85 -1.536 -8.330 -0.401 1.00 23.50 H new ATOM 0 HG22 ILE A 85 -1.122 -9.038 -1.980 1.00 23.50 H new ATOM 0 HG23 ILE A 85 -0.506 -9.779 -0.484 1.00 23.50 H new ATOM 0 HD11 ILE A 85 0.365 -6.268 2.035 1.00 34.44 H new ATOM 0 HD12 ILE A 85 -0.219 -5.670 0.464 1.00 34.44 H new ATOM 0 HD13 ILE A 85 -0.975 -7.099 1.209 1.00 34.44 H new ATOM 1212 N ARG A 86 2.455 -7.187 -3.585 1.00 5.35 N ATOM 1213 CA ARG A 86 3.293 -6.194 -4.241 1.00 5.20 C ATOM 1214 C ARG A 86 2.607 -4.855 -4.042 1.00 41.52 C ATOM 1215 O ARG A 86 1.450 -4.714 -4.425 1.00 41.14 O ATOM 1216 CB ARG A 86 3.444 -6.541 -5.731 1.00 34.12 C ATOM 1217 CG ARG A 86 4.212 -7.859 -5.942 1.00 3.30 C ATOM 1218 CD ARG A 86 5.610 -7.638 -6.528 1.00 34.40 C ATOM 1219 NE ARG A 86 6.410 -8.874 -6.522 1.00 12.14 N ATOM 1220 CZ ARG A 86 6.324 -9.917 -7.357 1.00 31.44 C ATOM 1221 NH1 ARG A 86 5.361 -9.993 -8.271 1.00 12.25 N ATOM 1222 NH2 ARG A 86 7.197 -10.906 -7.254 1.00 5.40 N ATOM 0 H ARG A 86 1.680 -7.501 -4.169 1.00 5.35 H new ATOM 0 HA ARG A 86 4.299 -6.166 -3.822 1.00 5.20 H new ATOM 0 HB2 ARG A 86 2.457 -6.620 -6.187 1.00 34.12 H new ATOM 0 HB3 ARG A 86 3.967 -5.731 -6.241 1.00 34.12 H new ATOM 0 HG2 ARG A 86 4.300 -8.381 -4.989 1.00 3.30 H new ATOM 0 HG3 ARG A 86 3.641 -8.506 -6.608 1.00 3.30 H new ATOM 0 HD2 ARG A 86 5.521 -7.268 -7.549 1.00 34.40 H new ATOM 0 HD3 ARG A 86 6.127 -6.869 -5.954 1.00 34.40 H new ATOM 0 HE ARG A 86 7.118 -8.944 -5.791 1.00 12.14 H new ATOM 0 HH11 ARG A 86 4.669 -9.247 -8.346 1.00 12.25 H new ATOM 0 HH12 ARG A 86 5.314 -10.797 -8.897 1.00 12.25 H new ATOM 0 HH21 ARG A 86 7.927 -10.870 -6.543 1.00 5.40 H new ATOM 0 HH22 ARG A 86 7.140 -11.705 -7.886 1.00 5.40 H new ATOM 1233 N VAL A 87 3.290 -3.911 -3.410 1.00 55.33 N ATOM 1234 CA VAL A 87 2.883 -2.512 -3.320 1.00 43.12 C ATOM 1235 C VAL A 87 3.471 -1.781 -4.526 1.00 21.21 C ATOM 1236 O VAL A 87 4.636 -2.008 -4.873 1.00 23.22 O ATOM 1237 CB VAL A 87 3.369 -1.942 -1.968 1.00 12.24 C ATOM 1238 CG1 VAL A 87 3.359 -0.412 -1.833 1.00 74.24 C ATOM 1239 CG2 VAL A 87 2.511 -2.550 -0.850 1.00 61.23 C ATOM 0 H VAL A 87 4.170 -4.101 -2.930 1.00 55.33 H new ATOM 0 HA VAL A 87 1.800 -2.389 -3.346 1.00 43.12 H new ATOM 0 HB VAL A 87 4.421 -2.218 -1.898 1.00 12.24 H new ATOM 0 HG11 VAL A 87 3.720 -0.132 -0.843 1.00 74.24 H new ATOM 0 HG12 VAL A 87 4.007 0.025 -2.593 1.00 74.24 H new ATOM 0 HG13 VAL A 87 2.343 -0.042 -1.967 1.00 74.24 H new ATOM 0 HG21 VAL A 87 2.839 -2.160 0.113 1.00 61.23 H new ATOM 0 HG22 VAL A 87 1.465 -2.288 -1.011 1.00 61.23 H new ATOM 0 HG23 VAL A 87 2.619 -3.635 -0.858 1.00 61.23 H new ATOM 1249 N LYS A 88 2.685 -0.914 -5.164 1.00 20.50 N ATOM 1250 CA LYS A 88 3.124 0.029 -6.194 1.00 42.01 C ATOM 1251 C LYS A 88 2.316 1.321 -6.082 1.00 14.31 C ATOM 1252 O LYS A 88 1.186 1.333 -5.574 1.00 64.23 O ATOM 1253 CB LYS A 88 2.994 -0.586 -7.607 1.00 12.24 C ATOM 1254 CG LYS A 88 1.653 -1.290 -7.822 1.00 0.41 C ATOM 1255 CD LYS A 88 1.360 -1.667 -9.272 1.00 24.10 C ATOM 1256 CE LYS A 88 -0.065 -2.237 -9.313 1.00 12.14 C ATOM 1257 NZ LYS A 88 -0.944 -1.502 -10.251 1.00 12.02 N ATOM 0 H LYS A 88 1.686 -0.846 -4.970 1.00 20.50 H new ATOM 0 HA LYS A 88 4.178 0.256 -6.036 1.00 42.01 H new ATOM 0 HB2 LYS A 88 3.111 0.200 -8.353 1.00 12.24 H new ATOM 0 HB3 LYS A 88 3.804 -1.299 -7.765 1.00 12.24 H new ATOM 0 HG2 LYS A 88 1.630 -2.194 -7.213 1.00 0.41 H new ATOM 0 HG3 LYS A 88 0.855 -0.642 -7.460 1.00 0.41 H new ATOM 0 HD2 LYS A 88 1.445 -0.795 -9.921 1.00 24.10 H new ATOM 0 HD3 LYS A 88 2.079 -2.403 -9.631 1.00 24.10 H new ATOM 0 HE2 LYS A 88 -0.025 -3.286 -9.605 1.00 12.14 H new ATOM 0 HE3 LYS A 88 -0.496 -2.201 -8.313 1.00 12.14 H new ATOM 0 HZ1 LYS A 88 -1.894 -1.926 -10.241 1.00 12.02 H new ATOM 0 HZ2 LYS A 88 -1.007 -0.506 -9.960 1.00 12.02 H new ATOM 0 HZ3 LYS A 88 -0.550 -1.558 -11.212 1.00 12.02 H new ATOM 1267 N VAL A 89 2.891 2.399 -6.609 1.00 23.13 N ATOM 1268 CA VAL A 89 2.267 3.690 -6.807 1.00 64.14 C ATOM 1269 C VAL A 89 1.321 3.532 -7.991 1.00 41.34 C ATOM 1270 O VAL A 89 1.590 2.782 -8.937 1.00 22.20 O ATOM 1271 CB VAL A 89 3.352 4.767 -7.041 1.00 32.22 C ATOM 1272 CG1 VAL A 89 2.757 6.164 -7.234 1.00 35.34 C ATOM 1273 CG2 VAL A 89 4.333 4.834 -5.862 1.00 23.13 C ATOM 0 H VAL A 89 3.861 2.387 -6.925 1.00 23.13 H new ATOM 0 HA VAL A 89 1.703 4.020 -5.935 1.00 64.14 H new ATOM 0 HB VAL A 89 3.870 4.468 -7.952 1.00 32.22 H new ATOM 0 HG11 VAL A 89 3.561 6.883 -7.395 1.00 35.34 H new ATOM 0 HG12 VAL A 89 2.095 6.161 -8.100 1.00 35.34 H new ATOM 0 HG13 VAL A 89 2.191 6.445 -6.345 1.00 35.34 H new ATOM 0 HG21 VAL A 89 5.084 5.600 -6.056 1.00 23.13 H new ATOM 0 HG22 VAL A 89 3.790 5.081 -4.950 1.00 23.13 H new ATOM 0 HG23 VAL A 89 4.823 3.868 -5.741 1.00 23.13 H new ATOM 1283 N ASP A 90 0.184 4.204 -7.917 1.00 1.21 N ATOM 1284 CA ASP A 90 -0.727 4.405 -9.040 1.00 11.21 C ATOM 1285 C ASP A 90 -0.088 5.381 -10.007 1.00 13.02 C ATOM 1286 O ASP A 90 0.117 6.557 -9.619 1.00 11.25 O ATOM 1287 CB ASP A 90 -2.093 4.902 -8.562 1.00 21.41 C ATOM 1288 CG ASP A 90 -3.120 4.811 -9.686 1.00 21.20 C ATOM 1289 OD1 ASP A 90 -3.660 3.694 -9.862 1.00 11.34 O ATOM 1290 OD2 ASP A 90 -3.466 5.835 -10.319 1.00 24.50 O ATOM 0 H ASP A 90 -0.143 4.637 -7.053 1.00 1.21 H new ATOM 0 HA ASP A 90 -0.902 3.456 -9.546 1.00 11.21 H new ATOM 0 HB2 ASP A 90 -2.424 4.308 -7.710 1.00 21.41 H new ATOM 0 HB3 ASP A 90 -2.011 5.933 -8.219 1.00 21.41 H new