USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 466 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 CYS SG : rot 147:sc= 1.12 USER MOD Set 1.2: A 51 CYS SG : rot -38:sc= 1.16 USER MOD Set 1.3: A 53 THR OG1 : rot 124:sc= 1.38 USER MOD Set 1.4: A 64 HIS : no HE2:sc= -1.97 K(o=1.7,f=-1.6) USER MOD Set 1.5: A 69 HIS : no HD1:sc= 0 X(o=1.7,f=1.5) USER MOD Set 2.1: A 40 THR OG1 : rot -127:sc= -0.101 USER MOD Set 2.2: A 58 LYS NZ :NH3+ -109:sc= 0.559 (180deg=-0.112) USER MOD Set 3.1: A 27 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Set 3.2: A 30 THR OG1 : rot 180:sc= 0 USER MOD Set 4.1: A 18 CYS SG : rot 177:sc= -2.4 USER MOD Set 4.2: A 21 CYS SG : rot -54:sc= -3.13! USER MOD Set 4.3: A 34 HIS : no HD1:sc= -0.457 K(o=-14,f=-21!) USER MOD Set 4.4: A 39 HIS : no HD1:sc= -8.33! C(o=-14!,f=-13!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -1.53 K(o=-1.5,f=-0.2) USER MOD Single : A 26 THR OG1 : rot -15:sc= 0.372! USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 160:sc= -0.864 (180deg=-2.33!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 MET CE :methyl 156:sc= -0.102 (180deg=-1.37) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0.31) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 HIS : no HE2:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 50 HIS : no HE2:sc= -1.57 K(o=-1.6,f=-3.3) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= -0.373 K(o=-0.37,f=-1.8) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 71 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 154 N LYS A 14 -10.473 -4.896 -7.004 1.00 0.00 N ATOM 155 CA LYS A 14 -9.246 -4.326 -6.461 1.00 0.00 C ATOM 156 C LYS A 14 -9.207 -4.467 -4.942 1.00 0.00 C ATOM 157 O LYS A 14 -9.891 -3.751 -4.211 1.00 0.00 O ATOM 158 CB LYS A 14 -9.129 -2.851 -6.850 1.00 0.00 C ATOM 159 CG LYS A 14 -9.072 -2.620 -8.350 1.00 0.00 C ATOM 160 CD LYS A 14 -9.187 -1.144 -8.692 1.00 0.00 C ATOM 161 CE LYS A 14 -8.877 -0.886 -10.158 1.00 0.00 C ATOM 162 NZ LYS A 14 -8.821 0.570 -10.465 1.00 0.00 N ATOM 0 HA LYS A 14 -8.403 -4.874 -6.881 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.980 -2.307 -6.439 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.232 -2.433 -6.392 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.135 -3.014 -8.744 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.878 -3.171 -8.835 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.194 -0.794 -8.465 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.502 -0.570 -8.068 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.924 -1.348 -10.414 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.638 -1.359 -10.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.607 0.704 -11.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.739 1.007 -10.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.078 1.017 -9.891 1.00 0.00 H new ATOM 176 N PRO A 15 -8.388 -5.411 -4.455 1.00 0.00 N ATOM 177 CA PRO A 15 -8.239 -5.666 -3.019 1.00 0.00 C ATOM 178 C PRO A 15 -7.518 -4.530 -2.301 1.00 0.00 C ATOM 179 O PRO A 15 -7.314 -4.581 -1.088 1.00 0.00 O ATOM 180 CB PRO A 15 -7.401 -6.946 -2.972 1.00 0.00 C ATOM 181 CG PRO A 15 -6.643 -6.951 -4.254 1.00 0.00 C ATOM 182 CD PRO A 15 -7.543 -6.301 -5.269 1.00 0.00 C ATOM 0 HA PRO A 15 -9.203 -5.753 -2.517 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.728 -6.947 -2.114 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -8.033 -7.830 -2.882 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -5.706 -6.403 -4.156 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -6.388 -7.968 -4.553 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -6.973 -5.744 -6.013 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -8.138 -7.038 -5.809 1.00 0.00 H new ATOM 190 N TYR A 16 -7.136 -3.507 -3.056 1.00 0.00 N ATOM 191 CA TYR A 16 -6.436 -2.359 -2.491 1.00 0.00 C ATOM 192 C TYR A 16 -7.127 -1.055 -2.878 1.00 0.00 C ATOM 193 O TYR A 16 -7.770 -0.968 -3.923 1.00 0.00 O ATOM 194 CB TYR A 16 -4.981 -2.338 -2.964 1.00 0.00 C ATOM 195 CG TYR A 16 -4.106 -3.362 -2.277 1.00 0.00 C ATOM 196 CD1 TYR A 16 -3.507 -3.084 -1.055 1.00 0.00 C ATOM 197 CD2 TYR A 16 -3.878 -4.607 -2.850 1.00 0.00 C ATOM 198 CE1 TYR A 16 -2.706 -4.016 -0.423 1.00 0.00 C ATOM 199 CE2 TYR A 16 -3.080 -5.545 -2.225 1.00 0.00 C ATOM 200 CZ TYR A 16 -2.496 -5.245 -1.012 1.00 0.00 C ATOM 201 OH TYR A 16 -1.699 -6.177 -0.387 1.00 0.00 O ATOM 0 H TYR A 16 -7.299 -3.449 -4.061 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.457 -2.452 -1.405 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.955 -2.513 -4.040 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.566 -1.345 -2.793 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.670 -2.123 -0.591 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.333 -4.845 -3.800 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.247 -3.783 0.527 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.914 -6.509 -2.684 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.655 -6.989 -0.934 1.00 0.00 H new ATOM 211 N GLU A 17 -6.988 -0.044 -2.026 1.00 0.00 N ATOM 212 CA GLU A 17 -7.599 1.256 -2.278 1.00 0.00 C ATOM 213 C GLU A 17 -6.932 2.342 -1.439 1.00 0.00 C ATOM 214 O GLU A 17 -6.476 2.088 -0.323 1.00 0.00 O ATOM 215 CB GLU A 17 -9.097 1.208 -1.974 1.00 0.00 C ATOM 216 CG GLU A 17 -9.826 2.502 -2.295 1.00 0.00 C ATOM 217 CD GLU A 17 -11.227 2.542 -1.717 1.00 0.00 C ATOM 218 OE1 GLU A 17 -11.935 1.517 -1.807 1.00 0.00 O ATOM 219 OE2 GLU A 17 -11.616 3.597 -1.175 1.00 0.00 O ATOM 0 H GLU A 17 -6.458 -0.100 -1.156 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.458 1.497 -3.332 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -9.549 0.396 -2.543 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.238 0.974 -0.919 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.253 3.344 -1.906 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.880 2.625 -3.377 1.00 0.00 H new ATOM 226 N CYS A 18 -6.880 3.553 -1.982 1.00 0.00 N ATOM 227 CA CYS A 18 -6.270 4.679 -1.286 1.00 0.00 C ATOM 228 C CYS A 18 -7.230 5.267 -0.256 1.00 0.00 C ATOM 229 O CYS A 18 -8.358 5.635 -0.583 1.00 0.00 O ATOM 230 CB CYS A 18 -5.853 5.760 -2.286 1.00 0.00 C ATOM 231 SG CYS A 18 -4.881 7.115 -1.554 1.00 0.00 S ATOM 0 H CYS A 18 -7.254 3.780 -2.904 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.385 4.314 -0.765 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.270 5.298 -3.082 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.748 6.177 -2.748 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.523 7.946 -2.488 1.00 0.00 H new ATOM 236 N TYR A 19 -6.774 5.352 0.989 1.00 0.00 N ATOM 237 CA TYR A 19 -7.592 5.893 2.067 1.00 0.00 C ATOM 238 C TYR A 19 -7.528 7.417 2.088 1.00 0.00 C ATOM 239 O TYR A 19 -7.855 8.050 3.093 1.00 0.00 O ATOM 240 CB TYR A 19 -7.132 5.334 3.415 1.00 0.00 C ATOM 241 CG TYR A 19 -5.628 5.290 3.570 1.00 0.00 C ATOM 242 CD1 TYR A 19 -4.897 6.453 3.776 1.00 0.00 C ATOM 243 CD2 TYR A 19 -4.939 4.085 3.512 1.00 0.00 C ATOM 244 CE1 TYR A 19 -3.523 6.418 3.918 1.00 0.00 C ATOM 245 CE2 TYR A 19 -3.566 4.040 3.654 1.00 0.00 C ATOM 246 CZ TYR A 19 -2.862 5.209 3.857 1.00 0.00 C ATOM 247 OH TYR A 19 -1.494 5.169 3.999 1.00 0.00 O ATOM 0 H TYR A 19 -5.842 5.053 1.276 1.00 0.00 H new ATOM 0 HA TYR A 19 -8.625 5.593 1.890 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -7.554 5.943 4.215 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.531 4.327 3.537 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.412 7.401 3.826 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.486 3.168 3.353 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.970 7.332 4.076 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.046 3.095 3.606 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.185 4.241 3.932 1.00 0.00 H new ATOM 257 N ILE A 20 -7.106 8.000 0.971 1.00 0.00 N ATOM 258 CA ILE A 20 -7.000 9.450 0.859 1.00 0.00 C ATOM 259 C ILE A 20 -7.957 9.991 -0.197 1.00 0.00 C ATOM 260 O ILE A 20 -8.720 10.923 0.059 1.00 0.00 O ATOM 261 CB ILE A 20 -5.565 9.884 0.507 1.00 0.00 C ATOM 262 CG1 ILE A 20 -4.580 9.369 1.558 1.00 0.00 C ATOM 263 CG2 ILE A 20 -5.483 11.399 0.394 1.00 0.00 C ATOM 264 CD1 ILE A 20 -3.130 9.570 1.177 1.00 0.00 C ATOM 0 H ILE A 20 -6.832 7.491 0.131 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.267 9.862 1.832 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.297 9.452 -0.457 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.772 9.876 2.504 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.760 8.307 1.723 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.463 11.691 0.145 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.160 11.743 -0.388 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -5.768 11.851 1.344 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.489 9.182 1.968 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.921 9.040 0.248 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.934 10.633 1.040 1.00 0.00 H new ATOM 276 N CYS A 21 -7.913 9.399 -1.386 1.00 0.00 N ATOM 277 CA CYS A 21 -8.776 9.819 -2.483 1.00 0.00 C ATOM 278 C CYS A 21 -9.755 8.711 -2.860 1.00 0.00 C ATOM 279 O CYS A 21 -10.563 8.866 -3.777 1.00 0.00 O ATOM 280 CB CYS A 21 -7.936 10.209 -3.701 1.00 0.00 C ATOM 281 SG CYS A 21 -7.038 8.818 -4.460 1.00 0.00 S ATOM 0 H CYS A 21 -7.288 8.626 -1.614 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.347 10.686 -2.151 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.588 10.659 -4.450 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -7.217 10.973 -3.404 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.315 8.224 -3.558 1.00 0.00 H new ATOM 286 N HIS A 22 -9.677 7.592 -2.146 1.00 0.00 N ATOM 287 CA HIS A 22 -10.557 6.458 -2.405 1.00 0.00 C ATOM 288 C HIS A 22 -10.243 5.824 -3.757 1.00 0.00 C ATOM 289 O HIS A 22 -11.109 5.214 -4.383 1.00 0.00 O ATOM 290 CB HIS A 22 -12.020 6.899 -2.363 1.00 0.00 C ATOM 291 CG HIS A 22 -12.399 7.595 -1.092 1.00 0.00 C ATOM 292 ND1 HIS A 22 -13.437 7.178 -0.286 1.00 0.00 N ATOM 293 CD2 HIS A 22 -11.870 8.685 -0.488 1.00 0.00 C ATOM 294 CE1 HIS A 22 -13.532 7.982 0.758 1.00 0.00 C ATOM 295 NE2 HIS A 22 -12.592 8.905 0.660 1.00 0.00 N ATOM 0 H HIS A 22 -9.014 7.447 -1.384 1.00 0.00 H new ATOM 0 HA HIS A 22 -10.388 5.714 -1.626 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -12.215 7.564 -3.204 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -12.658 6.025 -2.493 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -11.036 9.272 -0.843 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -14.255 7.899 1.556 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -12.429 9.658 1.328 1.00 0.00 H new ATOM 303 N ALA A 23 -9.000 5.975 -4.202 1.00 0.00 N ATOM 304 CA ALA A 23 -8.572 5.417 -5.479 1.00 0.00 C ATOM 305 C ALA A 23 -8.275 3.927 -5.355 1.00 0.00 C ATOM 306 O ALA A 23 -7.322 3.528 -4.685 1.00 0.00 O ATOM 307 CB ALA A 23 -7.349 6.160 -5.996 1.00 0.00 C ATOM 0 H ALA A 23 -8.271 6.479 -3.697 1.00 0.00 H new ATOM 0 HA ALA A 23 -9.387 5.540 -6.193 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -7.040 5.733 -6.950 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.594 7.213 -6.132 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.536 6.067 -5.277 1.00 0.00 H new ATOM 313 N ARG A 24 -9.097 3.108 -6.004 1.00 0.00 N ATOM 314 CA ARG A 24 -8.923 1.662 -5.964 1.00 0.00 C ATOM 315 C ARG A 24 -7.674 1.243 -6.734 1.00 0.00 C ATOM 316 O ARG A 24 -7.237 1.936 -7.653 1.00 0.00 O ATOM 317 CB ARG A 24 -10.153 0.962 -6.546 1.00 0.00 C ATOM 318 CG ARG A 24 -11.437 1.257 -5.788 1.00 0.00 C ATOM 319 CD ARG A 24 -11.696 0.220 -4.707 1.00 0.00 C ATOM 320 NE ARG A 24 -13.119 0.084 -4.408 1.00 0.00 N ATOM 321 CZ ARG A 24 -13.658 -1.009 -3.878 1.00 0.00 C ATOM 322 NH1 ARG A 24 -12.895 -2.055 -3.590 1.00 0.00 N ATOM 323 NH2 ARG A 24 -14.961 -1.057 -3.635 1.00 0.00 N ATOM 0 H ARG A 24 -9.890 3.422 -6.564 1.00 0.00 H new ATOM 0 HA ARG A 24 -8.803 1.365 -4.922 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.276 1.267 -7.585 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.981 -0.114 -6.548 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.375 2.247 -5.337 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.276 1.276 -6.484 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.299 -0.744 -5.027 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.160 0.500 -3.800 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.733 0.871 -4.617 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.893 -2.021 -3.775 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.311 -2.893 -3.183 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.551 -0.254 -3.855 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.373 -1.897 -3.228 1.00 0.00 H new ATOM 337 N PHE A 25 -7.104 0.104 -6.353 1.00 0.00 N ATOM 338 CA PHE A 25 -5.905 -0.406 -7.007 1.00 0.00 C ATOM 339 C PHE A 25 -5.878 -1.932 -6.979 1.00 0.00 C ATOM 340 O PHE A 25 -6.084 -2.549 -5.934 1.00 0.00 O ATOM 341 CB PHE A 25 -4.652 0.150 -6.327 1.00 0.00 C ATOM 342 CG PHE A 25 -4.493 1.635 -6.485 1.00 0.00 C ATOM 343 CD1 PHE A 25 -3.867 2.163 -7.603 1.00 0.00 C ATOM 344 CD2 PHE A 25 -4.971 2.503 -5.516 1.00 0.00 C ATOM 345 CE1 PHE A 25 -3.719 3.529 -7.750 1.00 0.00 C ATOM 346 CE2 PHE A 25 -4.826 3.870 -5.658 1.00 0.00 C ATOM 347 CZ PHE A 25 -4.200 4.384 -6.777 1.00 0.00 C ATOM 0 H PHE A 25 -7.453 -0.483 -5.595 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.921 -0.079 -8.047 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.687 -0.093 -5.265 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.774 -0.347 -6.739 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.491 1.500 -8.368 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.462 2.107 -4.640 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.228 3.928 -8.625 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -5.202 4.536 -4.895 1.00 0.00 H new ATOM 0 HZ PHE A 25 -4.087 5.452 -6.891 1.00 0.00 H new ATOM 357 N THR A 26 -5.623 -2.534 -8.137 1.00 0.00 N ATOM 358 CA THR A 26 -5.571 -3.987 -8.247 1.00 0.00 C ATOM 359 C THR A 26 -4.284 -4.538 -7.644 1.00 0.00 C ATOM 360 O THR A 26 -4.163 -5.740 -7.410 1.00 0.00 O ATOM 361 CB THR A 26 -5.674 -4.443 -9.714 1.00 0.00 C ATOM 362 OG1 THR A 26 -5.386 -5.842 -9.814 1.00 0.00 O ATOM 363 CG2 THR A 26 -4.711 -3.658 -10.593 1.00 0.00 C ATOM 0 H THR A 26 -5.449 -2.038 -9.011 1.00 0.00 H new ATOM 0 HA THR A 26 -6.425 -4.377 -7.693 1.00 0.00 H new ATOM 0 HB THR A 26 -6.691 -4.257 -10.059 1.00 0.00 H new ATOM 0 HG1 THR A 26 -4.956 -6.147 -8.988 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.801 -3.997 -11.625 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.951 -2.596 -10.538 1.00 0.00 H new ATOM 0 HG23 THR A 26 -3.690 -3.818 -10.247 1.00 0.00 H new ATOM 371 N GLN A 27 -3.325 -3.651 -7.396 1.00 0.00 N ATOM 372 CA GLN A 27 -2.047 -4.051 -6.820 1.00 0.00 C ATOM 373 C GLN A 27 -1.661 -3.135 -5.662 1.00 0.00 C ATOM 374 O GLN A 27 -2.171 -2.021 -5.543 1.00 0.00 O ATOM 375 CB GLN A 27 -0.953 -4.029 -7.889 1.00 0.00 C ATOM 376 CG GLN A 27 -1.240 -4.941 -9.071 1.00 0.00 C ATOM 377 CD GLN A 27 -0.152 -4.888 -10.126 1.00 0.00 C ATOM 378 OE1 GLN A 27 0.360 -3.817 -10.453 1.00 0.00 O ATOM 379 NE2 GLN A 27 0.206 -6.047 -10.665 1.00 0.00 N ATOM 0 H GLN A 27 -3.409 -2.652 -7.585 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.151 -5.066 -6.437 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.830 -3.008 -8.250 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.007 -4.323 -7.435 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.348 -5.966 -8.717 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.192 -4.658 -9.521 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.245 -6.911 -10.364 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.932 -6.074 -11.381 1.00 0.00 H new ATOM 388 N SER A 28 -0.758 -3.613 -4.812 1.00 0.00 N ATOM 389 CA SER A 28 -0.307 -2.839 -3.661 1.00 0.00 C ATOM 390 C SER A 28 0.797 -1.866 -4.060 1.00 0.00 C ATOM 391 O SER A 28 0.905 -0.771 -3.510 1.00 0.00 O ATOM 392 CB SER A 28 0.194 -3.772 -2.557 1.00 0.00 C ATOM 393 OG SER A 28 1.274 -4.567 -3.013 1.00 0.00 O ATOM 0 H SER A 28 -0.324 -4.532 -4.898 1.00 0.00 H new ATOM 0 HA SER A 28 -1.154 -2.266 -3.285 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.510 -3.184 -1.695 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.620 -4.416 -2.223 1.00 0.00 H new ATOM 0 HG SER A 28 1.577 -5.153 -2.289 1.00 0.00 H new ATOM 399 N GLY A 29 1.618 -2.274 -5.024 1.00 0.00 N ATOM 400 CA GLY A 29 2.704 -1.428 -5.481 1.00 0.00 C ATOM 401 C GLY A 29 2.210 -0.154 -6.138 1.00 0.00 C ATOM 402 O GLY A 29 2.726 0.932 -5.872 1.00 0.00 O ATOM 0 H GLY A 29 1.550 -3.176 -5.496 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.342 -1.173 -4.635 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.320 -1.983 -6.189 1.00 0.00 H new ATOM 406 N THR A 30 1.207 -0.285 -7.000 1.00 0.00 N ATOM 407 CA THR A 30 0.644 0.863 -7.699 1.00 0.00 C ATOM 408 C THR A 30 -0.032 1.822 -6.726 1.00 0.00 C ATOM 409 O THR A 30 0.028 3.039 -6.897 1.00 0.00 O ATOM 410 CB THR A 30 -0.378 0.427 -8.765 1.00 0.00 C ATOM 411 OG1 THR A 30 0.231 -0.492 -9.680 1.00 0.00 O ATOM 412 CG2 THR A 30 -0.913 1.630 -9.527 1.00 0.00 C ATOM 0 H THR A 30 0.767 -1.176 -7.231 1.00 0.00 H new ATOM 0 HA THR A 30 1.474 1.372 -8.189 1.00 0.00 H new ATOM 0 HB THR A 30 -1.211 -0.062 -8.260 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.426 -0.766 -10.354 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.633 1.297 -10.274 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.401 2.313 -8.832 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.088 2.144 -10.021 1.00 0.00 H new ATOM 420 N MET A 31 -0.674 1.265 -5.704 1.00 0.00 N ATOM 421 CA MET A 31 -1.360 2.073 -4.702 1.00 0.00 C ATOM 422 C MET A 31 -0.358 2.799 -3.810 1.00 0.00 C ATOM 423 O MET A 31 -0.412 4.020 -3.664 1.00 0.00 O ATOM 424 CB MET A 31 -2.277 1.194 -3.848 1.00 0.00 C ATOM 425 CG MET A 31 -3.094 1.975 -2.833 1.00 0.00 C ATOM 426 SD MET A 31 -3.841 0.916 -1.579 1.00 0.00 S ATOM 427 CE MET A 31 -2.390 0.099 -0.919 1.00 0.00 C ATOM 0 H MET A 31 -0.734 0.259 -5.548 1.00 0.00 H new ATOM 0 HA MET A 31 -1.963 2.817 -5.222 1.00 0.00 H new ATOM 0 HB2 MET A 31 -2.954 0.646 -4.503 1.00 0.00 H new ATOM 0 HB3 MET A 31 -1.672 0.454 -3.324 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.454 2.711 -2.347 1.00 0.00 H new ATOM 0 HG3 MET A 31 -3.878 2.527 -3.351 1.00 0.00 H new ATOM 0 HE1 MET A 31 -2.617 -0.304 0.068 1.00 0.00 H new ATOM 0 HE2 MET A 31 -2.096 -0.713 -1.584 1.00 0.00 H new ATOM 0 HE3 MET A 31 -1.573 0.816 -0.840 1.00 0.00 H new ATOM 437 N LYS A 32 0.556 2.040 -3.214 1.00 0.00 N ATOM 438 CA LYS A 32 1.571 2.611 -2.337 1.00 0.00 C ATOM 439 C LYS A 32 2.283 3.777 -3.015 1.00 0.00 C ATOM 440 O LYS A 32 2.472 4.834 -2.415 1.00 0.00 O ATOM 441 CB LYS A 32 2.589 1.541 -1.937 1.00 0.00 C ATOM 442 CG LYS A 32 2.036 0.505 -0.974 1.00 0.00 C ATOM 443 CD LYS A 32 2.768 -0.821 -1.101 1.00 0.00 C ATOM 444 CE LYS A 32 2.306 -1.816 -0.047 1.00 0.00 C ATOM 445 NZ LYS A 32 3.041 -1.645 1.237 1.00 0.00 N ATOM 0 H LYS A 32 0.614 1.027 -3.323 1.00 0.00 H new ATOM 0 HA LYS A 32 1.074 2.984 -1.442 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.945 1.036 -2.835 1.00 0.00 H new ATOM 0 HB3 LYS A 32 3.452 2.025 -1.480 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.124 0.874 0.048 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.974 0.356 -1.169 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.600 -1.237 -2.094 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.841 -0.656 -1.002 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.237 -1.691 0.127 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.452 -2.831 -0.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.697 -2.341 1.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.058 -1.789 1.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.881 -0.685 1.603 1.00 0.00 H new ATOM 459 N MET A 33 2.674 3.577 -4.269 1.00 0.00 N ATOM 460 CA MET A 33 3.362 4.614 -5.029 1.00 0.00 C ATOM 461 C MET A 33 2.449 5.813 -5.264 1.00 0.00 C ATOM 462 O MET A 33 2.908 6.955 -5.311 1.00 0.00 O ATOM 463 CB MET A 33 3.846 4.057 -6.370 1.00 0.00 C ATOM 464 CG MET A 33 5.256 3.491 -6.320 1.00 0.00 C ATOM 465 SD MET A 33 5.779 2.789 -7.896 1.00 0.00 S ATOM 466 CE MET A 33 6.126 1.099 -7.415 1.00 0.00 C ATOM 0 H MET A 33 2.526 2.707 -4.780 1.00 0.00 H new ATOM 0 HA MET A 33 4.223 4.944 -4.448 1.00 0.00 H new ATOM 0 HB2 MET A 33 3.161 3.275 -6.698 1.00 0.00 H new ATOM 0 HB3 MET A 33 3.807 4.849 -7.118 1.00 0.00 H new ATOM 0 HG2 MET A 33 5.950 4.280 -6.030 1.00 0.00 H new ATOM 0 HG3 MET A 33 5.308 2.722 -5.549 1.00 0.00 H new ATOM 0 HE1 MET A 33 6.043 0.449 -8.286 1.00 0.00 H new ATOM 0 HE2 MET A 33 7.136 1.036 -7.010 1.00 0.00 H new ATOM 0 HE3 MET A 33 5.410 0.782 -6.656 1.00 0.00 H new ATOM 476 N HIS A 34 1.155 5.547 -5.410 1.00 0.00 N ATOM 477 CA HIS A 34 0.178 6.605 -5.639 1.00 0.00 C ATOM 478 C HIS A 34 0.010 7.469 -4.392 1.00 0.00 C ATOM 479 O HIS A 34 -0.175 8.682 -4.487 1.00 0.00 O ATOM 480 CB HIS A 34 -1.169 6.005 -6.043 1.00 0.00 C ATOM 481 CG HIS A 34 -2.312 6.967 -5.927 1.00 0.00 C ATOM 482 ND1 HIS A 34 -2.698 7.804 -6.953 1.00 0.00 N ATOM 483 CD2 HIS A 34 -3.154 7.221 -4.899 1.00 0.00 C ATOM 484 CE1 HIS A 34 -3.728 8.532 -6.560 1.00 0.00 C ATOM 485 NE2 HIS A 34 -4.025 8.197 -5.317 1.00 0.00 N ATOM 0 H HIS A 34 0.759 4.608 -5.374 1.00 0.00 H new ATOM 0 HA HIS A 34 0.545 7.235 -6.449 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -1.106 5.651 -7.072 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -1.372 5.135 -5.418 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -3.143 6.745 -3.930 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -4.240 9.275 -7.154 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -4.779 8.598 -4.759 1.00 0.00 H new ATOM 493 N ILE A 35 0.076 6.835 -3.226 1.00 0.00 N ATOM 494 CA ILE A 35 -0.068 7.546 -1.962 1.00 0.00 C ATOM 495 C ILE A 35 1.181 8.360 -1.643 1.00 0.00 C ATOM 496 O ILE A 35 1.106 9.406 -0.998 1.00 0.00 O ATOM 497 CB ILE A 35 -0.346 6.575 -0.799 1.00 0.00 C ATOM 498 CG1 ILE A 35 -1.552 5.691 -1.120 1.00 0.00 C ATOM 499 CG2 ILE A 35 -0.576 7.347 0.492 1.00 0.00 C ATOM 500 CD1 ILE A 35 -1.861 4.676 -0.042 1.00 0.00 C ATOM 0 H ILE A 35 0.228 5.831 -3.131 1.00 0.00 H new ATOM 0 HA ILE A 35 -0.918 8.219 -2.074 1.00 0.00 H new ATOM 0 HB ILE A 35 0.525 5.933 -0.665 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -2.426 6.324 -1.273 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.369 5.168 -2.059 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.771 6.647 1.305 1.00 0.00 H new ATOM 0 HG22 ILE A 35 0.310 7.937 0.726 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.432 8.011 0.371 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.728 4.084 -0.337 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.003 4.018 0.095 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -2.076 5.193 0.893 1.00 0.00 H new ATOM 512 N LEU A 36 2.330 7.874 -2.101 1.00 0.00 N ATOM 513 CA LEU A 36 3.597 8.557 -1.867 1.00 0.00 C ATOM 514 C LEU A 36 3.944 9.476 -3.034 1.00 0.00 C ATOM 515 O LEU A 36 4.899 10.250 -2.964 1.00 0.00 O ATOM 516 CB LEU A 36 4.717 7.538 -1.655 1.00 0.00 C ATOM 517 CG LEU A 36 5.433 7.055 -2.917 1.00 0.00 C ATOM 518 CD1 LEU A 36 6.379 8.126 -3.437 1.00 0.00 C ATOM 519 CD2 LEU A 36 6.188 5.763 -2.641 1.00 0.00 C ATOM 0 H LEU A 36 2.410 7.010 -2.636 1.00 0.00 H new ATOM 0 HA LEU A 36 3.493 9.165 -0.968 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.458 7.976 -0.986 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.300 6.671 -1.144 1.00 0.00 H new ATOM 0 HG LEU A 36 4.683 6.858 -3.683 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.880 7.764 -4.335 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.813 9.027 -3.675 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.123 8.355 -2.674 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.691 5.434 -3.550 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.927 5.934 -1.858 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.487 4.994 -2.316 1.00 0.00 H new ATOM 531 N GLN A 37 3.161 9.386 -4.104 1.00 0.00 N ATOM 532 CA GLN A 37 3.386 10.211 -5.286 1.00 0.00 C ATOM 533 C GLN A 37 2.407 11.379 -5.328 1.00 0.00 C ATOM 534 O GLN A 37 2.781 12.504 -5.660 1.00 0.00 O ATOM 535 CB GLN A 37 3.248 9.368 -6.555 1.00 0.00 C ATOM 536 CG GLN A 37 4.448 8.475 -6.826 1.00 0.00 C ATOM 537 CD GLN A 37 5.556 9.195 -7.568 1.00 0.00 C ATOM 538 OE1 GLN A 37 5.599 9.191 -8.799 1.00 0.00 O ATOM 539 NE2 GLN A 37 6.460 9.819 -6.823 1.00 0.00 N ATOM 0 H GLN A 37 2.366 8.751 -4.177 1.00 0.00 H new ATOM 0 HA GLN A 37 4.398 10.611 -5.232 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.355 8.748 -6.474 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.099 10.031 -7.407 1.00 0.00 H new ATOM 0 HG2 GLN A 37 4.836 8.097 -5.880 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.129 7.610 -7.408 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.386 9.797 -5.806 1.00 0.00 H new ATOM 0 HE22 GLN A 37 7.229 10.321 -7.268 1.00 0.00 H new ATOM 548 N LYS A 38 1.152 11.106 -4.989 1.00 0.00 N ATOM 549 CA LYS A 38 0.118 12.134 -4.987 1.00 0.00 C ATOM 550 C LYS A 38 -0.069 12.715 -3.589 1.00 0.00 C ATOM 551 O LYS A 38 -0.363 13.900 -3.433 1.00 0.00 O ATOM 552 CB LYS A 38 -1.206 11.556 -5.492 1.00 0.00 C ATOM 553 CG LYS A 38 -1.115 10.952 -6.883 1.00 0.00 C ATOM 554 CD LYS A 38 -0.970 12.025 -7.948 1.00 0.00 C ATOM 555 CE LYS A 38 -0.230 11.501 -9.170 1.00 0.00 C ATOM 556 NZ LYS A 38 -0.537 12.300 -10.389 1.00 0.00 N ATOM 0 H LYS A 38 0.826 10.180 -4.712 1.00 0.00 H new ATOM 0 HA LYS A 38 0.436 12.935 -5.655 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.548 10.791 -4.795 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -1.959 12.344 -5.496 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.264 10.273 -6.931 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -2.007 10.359 -7.082 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.957 12.381 -8.244 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.433 12.879 -7.535 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.843 11.523 -8.982 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.502 10.459 -9.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -0.014 11.912 -11.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -1.558 12.258 -10.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.254 13.289 -10.236 1.00 0.00 H new ATOM 570 N HIS A 39 0.105 11.873 -2.575 1.00 0.00 N ATOM 571 CA HIS A 39 -0.043 12.304 -1.190 1.00 0.00 C ATOM 572 C HIS A 39 1.279 12.181 -0.439 1.00 0.00 C ATOM 573 O HIS A 39 1.323 11.687 0.689 1.00 0.00 O ATOM 574 CB HIS A 39 -1.120 11.476 -0.488 1.00 0.00 C ATOM 575 CG HIS A 39 -2.385 11.345 -1.279 1.00 0.00 C ATOM 576 ND1 HIS A 39 -3.205 12.415 -1.568 1.00 0.00 N ATOM 577 CD2 HIS A 39 -2.969 10.262 -1.843 1.00 0.00 C ATOM 578 CE1 HIS A 39 -4.240 11.996 -2.275 1.00 0.00 C ATOM 579 NE2 HIS A 39 -4.120 10.693 -2.456 1.00 0.00 N ATOM 0 H HIS A 39 0.349 10.889 -2.687 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.344 13.352 -1.192 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.725 10.481 -0.282 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.349 11.934 0.474 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -2.599 9.248 -1.816 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.046 12.614 -2.642 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -4.776 10.103 -2.968 1.00 0.00 H new ATOM 587 N THR A 40 2.358 12.633 -1.071 1.00 0.00 N ATOM 588 CA THR A 40 3.681 12.572 -0.464 1.00 0.00 C ATOM 589 C THR A 40 3.746 13.421 0.801 1.00 0.00 C ATOM 590 O THR A 40 4.431 13.069 1.760 1.00 0.00 O ATOM 591 CB THR A 40 4.771 13.048 -1.444 1.00 0.00 C ATOM 592 OG1 THR A 40 6.021 13.182 -0.759 1.00 0.00 O ATOM 593 CG2 THR A 40 4.388 14.377 -2.076 1.00 0.00 C ATOM 0 H THR A 40 2.341 13.046 -2.004 1.00 0.00 H new ATOM 0 HA THR A 40 3.863 11.528 -0.208 1.00 0.00 H new ATOM 0 HB THR A 40 4.868 12.303 -2.234 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.386 14.078 -0.917 1.00 0.00 H new ATOM 0 HG21 THR A 40 5.173 14.692 -2.764 1.00 0.00 H new ATOM 0 HG22 THR A 40 3.451 14.264 -2.622 1.00 0.00 H new ATOM 0 HG23 THR A 40 4.265 15.129 -1.296 1.00 0.00 H new ATOM 601 N GLU A 41 3.028 14.539 0.795 1.00 0.00 N ATOM 602 CA GLU A 41 3.004 15.438 1.943 1.00 0.00 C ATOM 603 C GLU A 41 1.861 15.082 2.889 1.00 0.00 C ATOM 604 O GLU A 41 1.987 15.208 4.106 1.00 0.00 O ATOM 605 CB GLU A 41 2.865 16.889 1.480 1.00 0.00 C ATOM 606 CG GLU A 41 1.562 17.174 0.752 1.00 0.00 C ATOM 607 CD GLU A 41 1.494 18.588 0.209 1.00 0.00 C ATOM 608 OE1 GLU A 41 1.690 19.537 0.997 1.00 0.00 O ATOM 609 OE2 GLU A 41 1.245 18.746 -1.004 1.00 0.00 O ATOM 0 H GLU A 41 2.455 14.844 0.008 1.00 0.00 H new ATOM 0 HA GLU A 41 3.946 15.325 2.480 1.00 0.00 H new ATOM 0 HB2 GLU A 41 2.939 17.546 2.346 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.699 17.133 0.823 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.447 16.467 -0.070 1.00 0.00 H new ATOM 0 HG3 GLU A 41 0.727 17.010 1.433 1.00 0.00 H new ATOM 616 N ASN A 42 0.746 14.637 2.319 1.00 0.00 N ATOM 617 CA ASN A 42 -0.421 14.264 3.111 1.00 0.00 C ATOM 618 C ASN A 42 -0.251 12.869 3.706 1.00 0.00 C ATOM 619 O ASN A 42 -1.175 12.057 3.685 1.00 0.00 O ATOM 620 CB ASN A 42 -1.684 14.312 2.249 1.00 0.00 C ATOM 621 CG ASN A 42 -2.919 14.668 3.053 1.00 0.00 C ATOM 622 OD1 ASN A 42 -3.472 13.830 3.767 1.00 0.00 O ATOM 623 ND2 ASN A 42 -3.359 15.916 2.941 1.00 0.00 N ATOM 0 H ASN A 42 0.626 14.526 1.312 1.00 0.00 H new ATOM 0 HA ASN A 42 -0.519 14.979 3.928 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -1.549 15.043 1.452 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -1.832 13.344 1.771 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -4.186 16.213 3.458 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -2.870 16.577 2.338 1.00 0.00 H new ATOM 630 N VAL A 43 0.937 12.600 4.238 1.00 0.00 N ATOM 631 CA VAL A 43 1.229 11.305 4.841 1.00 0.00 C ATOM 632 C VAL A 43 2.432 11.391 5.773 1.00 0.00 C ATOM 633 O VAL A 43 3.388 12.118 5.503 1.00 0.00 O ATOM 634 CB VAL A 43 1.500 10.234 3.768 1.00 0.00 C ATOM 635 CG1 VAL A 43 2.655 10.656 2.872 1.00 0.00 C ATOM 636 CG2 VAL A 43 1.783 8.888 4.418 1.00 0.00 C ATOM 0 H VAL A 43 1.713 13.262 4.264 1.00 0.00 H new ATOM 0 HA VAL A 43 0.348 11.018 5.415 1.00 0.00 H new ATOM 0 HB VAL A 43 0.609 10.132 3.148 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.832 9.887 2.120 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.408 11.596 2.379 1.00 0.00 H new ATOM 0 HG13 VAL A 43 3.554 10.788 3.475 1.00 0.00 H new ATOM 0 HG21 VAL A 43 1.972 8.143 3.645 1.00 0.00 H new ATOM 0 HG22 VAL A 43 2.658 8.972 5.063 1.00 0.00 H new ATOM 0 HG23 VAL A 43 0.922 8.583 5.013 1.00 0.00 H new ATOM 646 N ALA A 44 2.379 10.643 6.870 1.00 0.00 N ATOM 647 CA ALA A 44 3.466 10.633 7.841 1.00 0.00 C ATOM 648 C ALA A 44 4.332 9.388 7.683 1.00 0.00 C ATOM 649 O ALA A 44 5.550 9.481 7.529 1.00 0.00 O ATOM 650 CB ALA A 44 2.911 10.716 9.256 1.00 0.00 C ATOM 0 H ALA A 44 1.595 10.036 7.109 1.00 0.00 H new ATOM 0 HA ALA A 44 4.093 11.505 7.656 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.734 10.708 9.971 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.341 11.638 9.370 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.260 9.862 9.442 1.00 0.00 H new ATOM 656 N LYS A 45 3.696 8.222 7.722 1.00 0.00 N ATOM 657 CA LYS A 45 4.407 6.957 7.583 1.00 0.00 C ATOM 658 C LYS A 45 4.623 6.613 6.112 1.00 0.00 C ATOM 659 O LYS A 45 3.676 6.289 5.395 1.00 0.00 O ATOM 660 CB LYS A 45 3.631 5.833 8.272 1.00 0.00 C ATOM 661 CG LYS A 45 4.519 4.741 8.843 1.00 0.00 C ATOM 662 CD LYS A 45 3.893 4.096 10.068 1.00 0.00 C ATOM 663 CE LYS A 45 2.594 3.385 9.720 1.00 0.00 C ATOM 664 NZ LYS A 45 2.260 2.323 10.710 1.00 0.00 N ATOM 0 H LYS A 45 2.688 8.127 7.849 1.00 0.00 H new ATOM 0 HA LYS A 45 5.381 7.062 8.060 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.030 6.258 9.076 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.939 5.389 7.556 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.698 3.981 8.082 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.489 5.161 9.108 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.594 3.384 10.504 1.00 0.00 H new ATOM 0 HD3 LYS A 45 3.701 4.858 10.824 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.782 4.111 9.679 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.677 2.943 8.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 1.368 1.862 10.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.022 1.616 10.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.156 2.748 11.653 1.00 0.00 H new ATOM 678 N PHE A 46 5.874 6.685 5.670 1.00 0.00 N ATOM 679 CA PHE A 46 6.213 6.380 4.285 1.00 0.00 C ATOM 680 C PHE A 46 6.469 4.887 4.103 1.00 0.00 C ATOM 681 O PHE A 46 7.487 4.361 4.554 1.00 0.00 O ATOM 682 CB PHE A 46 7.446 7.177 3.853 1.00 0.00 C ATOM 683 CG PHE A 46 7.172 8.639 3.643 1.00 0.00 C ATOM 684 CD1 PHE A 46 6.717 9.103 2.419 1.00 0.00 C ATOM 685 CD2 PHE A 46 7.369 9.549 4.669 1.00 0.00 C ATOM 686 CE1 PHE A 46 6.464 10.447 2.222 1.00 0.00 C ATOM 687 CE2 PHE A 46 7.117 10.894 4.478 1.00 0.00 C ATOM 688 CZ PHE A 46 6.665 11.344 3.253 1.00 0.00 C ATOM 0 H PHE A 46 6.669 6.952 6.250 1.00 0.00 H new ATOM 0 HA PHE A 46 5.367 6.664 3.659 1.00 0.00 H new ATOM 0 HB2 PHE A 46 8.223 7.066 4.609 1.00 0.00 H new ATOM 0 HB3 PHE A 46 7.837 6.753 2.929 1.00 0.00 H new ATOM 0 HD1 PHE A 46 6.558 8.406 1.610 1.00 0.00 H new ATOM 0 HD2 PHE A 46 7.723 9.203 5.629 1.00 0.00 H new ATOM 0 HE1 PHE A 46 6.110 10.796 1.263 1.00 0.00 H new ATOM 0 HE2 PHE A 46 7.273 11.593 5.286 1.00 0.00 H new ATOM 0 HZ PHE A 46 6.469 12.395 3.101 1.00 0.00 H new ATOM 698 N HIS A 47 5.538 4.210 3.440 1.00 0.00 N ATOM 699 CA HIS A 47 5.662 2.776 3.197 1.00 0.00 C ATOM 700 C HIS A 47 6.392 2.508 1.885 1.00 0.00 C ATOM 701 O HIS A 47 6.042 3.063 0.843 1.00 0.00 O ATOM 702 CB HIS A 47 4.280 2.121 3.169 1.00 0.00 C ATOM 703 CG HIS A 47 3.839 1.597 4.501 1.00 0.00 C ATOM 704 ND1 HIS A 47 3.588 0.262 4.739 1.00 0.00 N ATOM 705 CD2 HIS A 47 3.605 2.237 5.671 1.00 0.00 C ATOM 706 CE1 HIS A 47 3.217 0.104 5.997 1.00 0.00 C ATOM 707 NE2 HIS A 47 3.220 1.287 6.584 1.00 0.00 N ATOM 0 H HIS A 47 4.689 4.630 3.061 1.00 0.00 H new ATOM 0 HA HIS A 47 6.244 2.344 4.011 1.00 0.00 H new ATOM 0 HB2 HIS A 47 3.550 2.848 2.814 1.00 0.00 H new ATOM 0 HB3 HIS A 47 4.290 1.301 2.450 1.00 0.00 H new ATOM 0 HD1 HIS A 47 3.675 -0.486 4.051 1.00 0.00 H new ATOM 0 HD2 HIS A 47 3.703 3.297 5.852 1.00 0.00 H new ATOM 0 HE1 HIS A 47 2.956 -0.833 6.466 1.00 0.00 H new ATOM 715 N CYS A 48 7.409 1.655 1.943 1.00 0.00 N ATOM 716 CA CYS A 48 8.190 1.314 0.760 1.00 0.00 C ATOM 717 C CYS A 48 7.298 0.726 -0.330 1.00 0.00 C ATOM 718 O CYS A 48 6.525 -0.205 -0.100 1.00 0.00 O ATOM 719 CB CYS A 48 9.294 0.319 1.122 1.00 0.00 C ATOM 720 SG CYS A 48 10.357 -0.155 -0.280 1.00 0.00 S ATOM 0 H CYS A 48 7.712 1.187 2.797 1.00 0.00 H new ATOM 0 HA CYS A 48 8.644 2.229 0.379 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.916 0.752 1.906 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.837 -0.579 1.538 1.00 0.00 H new ATOM 0 HG CYS A 48 11.565 -0.376 0.147 1.00 0.00 H new ATOM 725 N PRO A 49 7.406 1.282 -1.546 1.00 0.00 N ATOM 726 CA PRO A 49 6.618 0.828 -2.696 1.00 0.00 C ATOM 727 C PRO A 49 7.043 -0.553 -3.181 1.00 0.00 C ATOM 728 O PRO A 49 6.529 -1.056 -4.181 1.00 0.00 O ATOM 729 CB PRO A 49 6.911 1.884 -3.765 1.00 0.00 C ATOM 730 CG PRO A 49 8.242 2.440 -3.394 1.00 0.00 C ATOM 731 CD PRO A 49 8.306 2.394 -1.892 1.00 0.00 C ATOM 0 HA PRO A 49 5.560 0.730 -2.452 1.00 0.00 H new ATOM 0 HB2 PRO A 49 6.930 1.443 -4.762 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.146 2.661 -3.774 1.00 0.00 H new ATOM 0 HG2 PRO A 49 9.047 1.854 -3.837 1.00 0.00 H new ATOM 0 HG3 PRO A 49 8.354 3.461 -3.758 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.321 2.214 -1.538 1.00 0.00 H new ATOM 0 HD3 PRO A 49 7.975 3.332 -1.447 1.00 0.00 H new ATOM 739 N HIS A 50 7.983 -1.163 -2.467 1.00 0.00 N ATOM 740 CA HIS A 50 8.476 -2.488 -2.825 1.00 0.00 C ATOM 741 C HIS A 50 8.201 -3.491 -1.708 1.00 0.00 C ATOM 742 O HIS A 50 7.344 -4.364 -1.841 1.00 0.00 O ATOM 743 CB HIS A 50 9.976 -2.435 -3.121 1.00 0.00 C ATOM 744 CG HIS A 50 10.373 -1.286 -3.996 1.00 0.00 C ATOM 745 ND1 HIS A 50 9.824 -1.062 -5.240 1.00 0.00 N ATOM 746 CD2 HIS A 50 11.271 -0.293 -3.799 1.00 0.00 C ATOM 747 CE1 HIS A 50 10.367 0.018 -5.772 1.00 0.00 C ATOM 748 NE2 HIS A 50 11.249 0.504 -4.917 1.00 0.00 N ATOM 0 H HIS A 50 8.419 -0.761 -1.637 1.00 0.00 H new ATOM 0 HA HIS A 50 7.948 -2.815 -3.721 1.00 0.00 H new ATOM 0 HB2 HIS A 50 10.522 -2.370 -2.180 1.00 0.00 H new ATOM 0 HB3 HIS A 50 10.277 -3.367 -3.600 1.00 0.00 H new ATOM 0 HD1 HIS A 50 9.109 -1.641 -5.681 1.00 0.00 H new ATOM 0 HD2 HIS A 50 11.890 -0.153 -2.925 1.00 0.00 H new ATOM 0 HE1 HIS A 50 10.130 0.433 -6.741 1.00 0.00 H new ATOM 756 N CYS A 51 8.935 -3.359 -0.608 1.00 0.00 N ATOM 757 CA CYS A 51 8.772 -4.253 0.532 1.00 0.00 C ATOM 758 C CYS A 51 7.991 -3.570 1.651 1.00 0.00 C ATOM 759 O CYS A 51 7.549 -2.430 1.508 1.00 0.00 O ATOM 760 CB CYS A 51 10.138 -4.706 1.051 1.00 0.00 C ATOM 761 SG CYS A 51 11.084 -3.398 1.893 1.00 0.00 S ATOM 0 H CYS A 51 9.649 -2.641 -0.482 1.00 0.00 H new ATOM 0 HA CYS A 51 8.209 -5.126 0.200 1.00 0.00 H new ATOM 0 HB2 CYS A 51 9.995 -5.538 1.741 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.726 -5.083 0.214 1.00 0.00 H new ATOM 0 HG CYS A 51 10.906 -2.268 1.275 1.00 0.00 H new ATOM 766 N ASP A 52 7.826 -4.275 2.765 1.00 0.00 N ATOM 767 CA ASP A 52 7.100 -3.738 3.910 1.00 0.00 C ATOM 768 C ASP A 52 8.062 -3.132 4.927 1.00 0.00 C ATOM 769 O ASP A 52 8.299 -3.705 5.992 1.00 0.00 O ATOM 770 CB ASP A 52 6.263 -4.834 4.570 1.00 0.00 C ATOM 771 CG ASP A 52 7.118 -5.927 5.181 1.00 0.00 C ATOM 772 OD1 ASP A 52 7.951 -6.505 4.452 1.00 0.00 O ATOM 773 OD2 ASP A 52 6.953 -6.205 6.387 1.00 0.00 O ATOM 0 H ASP A 52 8.185 -5.220 2.899 1.00 0.00 H new ATOM 0 HA ASP A 52 6.436 -2.952 3.552 1.00 0.00 H new ATOM 0 HB2 ASP A 52 5.636 -4.392 5.344 1.00 0.00 H new ATOM 0 HB3 ASP A 52 5.594 -5.272 3.829 1.00 0.00 H new ATOM 778 N THR A 53 8.615 -1.971 4.593 1.00 0.00 N ATOM 779 CA THR A 53 9.553 -1.288 5.476 1.00 0.00 C ATOM 780 C THR A 53 9.074 0.121 5.803 1.00 0.00 C ATOM 781 O THR A 53 8.637 0.860 4.921 1.00 0.00 O ATOM 782 CB THR A 53 10.958 -1.208 4.849 1.00 0.00 C ATOM 783 OG1 THR A 53 11.520 -2.521 4.738 1.00 0.00 O ATOM 784 CG2 THR A 53 11.874 -0.328 5.685 1.00 0.00 C ATOM 0 H THR A 53 8.430 -1.483 3.717 1.00 0.00 H new ATOM 0 HA THR A 53 9.606 -1.873 6.394 1.00 0.00 H new ATOM 0 HB THR A 53 10.865 -0.768 3.856 1.00 0.00 H new ATOM 0 HG1 THR A 53 11.767 -2.693 3.805 1.00 0.00 H new ATOM 0 HG21 THR A 53 12.860 -0.287 5.223 1.00 0.00 H new ATOM 0 HG22 THR A 53 11.458 0.678 5.744 1.00 0.00 H new ATOM 0 HG23 THR A 53 11.961 -0.744 6.689 1.00 0.00 H new ATOM 792 N VAL A 54 9.160 0.489 7.078 1.00 0.00 N ATOM 793 CA VAL A 54 8.737 1.812 7.521 1.00 0.00 C ATOM 794 C VAL A 54 9.805 2.859 7.226 1.00 0.00 C ATOM 795 O VAL A 54 10.983 2.659 7.523 1.00 0.00 O ATOM 796 CB VAL A 54 8.424 1.825 9.029 1.00 0.00 C ATOM 797 CG1 VAL A 54 8.202 3.249 9.517 1.00 0.00 C ATOM 798 CG2 VAL A 54 7.212 0.956 9.329 1.00 0.00 C ATOM 0 H VAL A 54 9.519 -0.110 7.821 1.00 0.00 H new ATOM 0 HA VAL A 54 7.831 2.056 6.967 1.00 0.00 H new ATOM 0 HB VAL A 54 9.280 1.413 9.563 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.982 3.238 10.585 1.00 0.00 H new ATOM 0 HG12 VAL A 54 9.101 3.839 9.338 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.364 3.692 8.979 1.00 0.00 H new ATOM 0 HG21 VAL A 54 7.005 0.977 10.399 1.00 0.00 H new ATOM 0 HG22 VAL A 54 6.348 1.337 8.785 1.00 0.00 H new ATOM 0 HG23 VAL A 54 7.413 -0.069 9.018 1.00 0.00 H new ATOM 808 N ILE A 55 9.386 3.975 6.640 1.00 0.00 N ATOM 809 CA ILE A 55 10.307 5.055 6.307 1.00 0.00 C ATOM 810 C ILE A 55 9.891 6.360 6.976 1.00 0.00 C ATOM 811 O ILE A 55 8.773 6.838 6.786 1.00 0.00 O ATOM 812 CB ILE A 55 10.388 5.275 4.785 1.00 0.00 C ATOM 813 CG1 ILE A 55 10.860 3.998 4.087 1.00 0.00 C ATOM 814 CG2 ILE A 55 11.320 6.434 4.466 1.00 0.00 C ATOM 815 CD1 ILE A 55 12.244 3.555 4.508 1.00 0.00 C ATOM 0 H ILE A 55 8.415 4.155 6.386 1.00 0.00 H new ATOM 0 HA ILE A 55 11.288 4.758 6.677 1.00 0.00 H new ATOM 0 HB ILE A 55 9.393 5.522 4.416 1.00 0.00 H new ATOM 0 HG12 ILE A 55 10.152 3.196 4.296 1.00 0.00 H new ATOM 0 HG13 ILE A 55 10.851 4.158 3.009 1.00 0.00 H new ATOM 0 HG21 ILE A 55 11.367 6.577 3.386 1.00 0.00 H new ATOM 0 HG22 ILE A 55 10.945 7.343 4.936 1.00 0.00 H new ATOM 0 HG23 ILE A 55 12.318 6.214 4.846 1.00 0.00 H new ATOM 0 HD11 ILE A 55 12.513 2.644 3.973 1.00 0.00 H new ATOM 0 HD12 ILE A 55 12.964 4.339 4.274 1.00 0.00 H new ATOM 0 HD13 ILE A 55 12.254 3.362 5.581 1.00 0.00 H new ATOM 827 N ALA A 56 10.799 6.932 7.760 1.00 0.00 N ATOM 828 CA ALA A 56 10.527 8.185 8.455 1.00 0.00 C ATOM 829 C ALA A 56 9.955 9.229 7.502 1.00 0.00 C ATOM 830 O ALA A 56 8.757 9.512 7.524 1.00 0.00 O ATOM 831 CB ALA A 56 11.795 8.708 9.114 1.00 0.00 C ATOM 0 H ALA A 56 11.729 6.548 7.930 1.00 0.00 H new ATOM 0 HA ALA A 56 9.783 7.990 9.227 1.00 0.00 H new ATOM 0 HB1 ALA A 56 11.578 9.644 9.629 1.00 0.00 H new ATOM 0 HB2 ALA A 56 12.161 7.974 9.833 1.00 0.00 H new ATOM 0 HB3 ALA A 56 12.556 8.881 8.353 1.00 0.00 H new ATOM 837 N ARG A 57 10.818 9.797 6.667 1.00 0.00 N ATOM 838 CA ARG A 57 10.398 10.811 5.708 1.00 0.00 C ATOM 839 C ARG A 57 10.893 10.471 4.305 1.00 0.00 C ATOM 840 O ARG A 57 11.592 9.477 4.105 1.00 0.00 O ATOM 841 CB ARG A 57 10.922 12.187 6.125 1.00 0.00 C ATOM 842 CG ARG A 57 12.436 12.251 6.246 1.00 0.00 C ATOM 843 CD ARG A 57 12.902 11.835 7.632 1.00 0.00 C ATOM 844 NE ARG A 57 14.238 12.341 7.935 1.00 0.00 N ATOM 845 CZ ARG A 57 14.749 12.378 9.161 1.00 0.00 C ATOM 846 NH1 ARG A 57 14.040 11.940 10.192 1.00 0.00 N ATOM 847 NH2 ARG A 57 15.973 12.853 9.356 1.00 0.00 N ATOM 0 H ARG A 57 11.812 9.572 6.635 1.00 0.00 H new ATOM 0 HA ARG A 57 9.308 10.833 5.695 1.00 0.00 H new ATOM 0 HB2 ARG A 57 10.593 12.928 5.397 1.00 0.00 H new ATOM 0 HB3 ARG A 57 10.478 12.461 7.082 1.00 0.00 H new ATOM 0 HG2 ARG A 57 12.890 11.601 5.498 1.00 0.00 H new ATOM 0 HG3 ARG A 57 12.776 13.265 6.036 1.00 0.00 H new ATOM 0 HD2 ARG A 57 12.197 12.204 8.377 1.00 0.00 H new ATOM 0 HD3 ARG A 57 12.902 10.747 7.703 1.00 0.00 H new ATOM 0 HE ARG A 57 14.810 12.685 7.164 1.00 0.00 H new ATOM 0 HH11 ARG A 57 13.100 11.573 10.045 1.00 0.00 H new ATOM 0 HH12 ARG A 57 14.435 11.970 11.132 1.00 0.00 H new ATOM 0 HH21 ARG A 57 16.521 13.190 8.565 1.00 0.00 H new ATOM 0 HH22 ARG A 57 16.365 12.881 10.297 1.00 0.00 H new ATOM 861 N LYS A 58 10.525 11.302 3.336 1.00 0.00 N ATOM 862 CA LYS A 58 10.932 11.091 1.951 1.00 0.00 C ATOM 863 C LYS A 58 12.452 11.087 1.825 1.00 0.00 C ATOM 864 O LYS A 58 13.044 10.102 1.384 1.00 0.00 O ATOM 865 CB LYS A 58 10.338 12.178 1.053 1.00 0.00 C ATOM 866 CG LYS A 58 8.983 11.814 0.471 1.00 0.00 C ATOM 867 CD LYS A 58 9.123 10.923 -0.753 1.00 0.00 C ATOM 868 CE LYS A 58 8.003 11.168 -1.752 1.00 0.00 C ATOM 869 NZ LYS A 58 8.164 12.468 -2.459 1.00 0.00 N ATOM 0 H LYS A 58 9.945 12.128 3.484 1.00 0.00 H new ATOM 0 HA LYS A 58 10.556 10.119 1.632 1.00 0.00 H new ATOM 0 HB2 LYS A 58 10.241 13.099 1.628 1.00 0.00 H new ATOM 0 HB3 LYS A 58 11.031 12.382 0.237 1.00 0.00 H new ATOM 0 HG2 LYS A 58 8.386 11.304 1.227 1.00 0.00 H new ATOM 0 HG3 LYS A 58 8.446 12.723 0.201 1.00 0.00 H new ATOM 0 HD2 LYS A 58 10.085 11.108 -1.231 1.00 0.00 H new ATOM 0 HD3 LYS A 58 9.116 9.877 -0.446 1.00 0.00 H new ATOM 0 HE2 LYS A 58 7.984 10.358 -2.481 1.00 0.00 H new ATOM 0 HE3 LYS A 58 7.044 11.153 -1.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 7.438 13.135 -2.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 9.108 12.857 -2.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 8.059 12.321 -3.483 1.00 0.00 H new ATOM 883 N SER A 59 13.077 12.192 2.216 1.00 0.00 N ATOM 884 CA SER A 59 14.528 12.316 2.145 1.00 0.00 C ATOM 885 C SER A 59 15.207 11.037 2.625 1.00 0.00 C ATOM 886 O SER A 59 16.313 10.709 2.194 1.00 0.00 O ATOM 887 CB SER A 59 15.002 13.504 2.984 1.00 0.00 C ATOM 888 OG SER A 59 16.407 13.665 2.893 1.00 0.00 O ATOM 0 H SER A 59 12.601 13.015 2.586 1.00 0.00 H new ATOM 0 HA SER A 59 14.802 12.484 1.104 1.00 0.00 H new ATOM 0 HB2 SER A 59 14.506 14.413 2.645 1.00 0.00 H new ATOM 0 HB3 SER A 59 14.717 13.355 4.025 1.00 0.00 H new ATOM 0 HG SER A 59 16.684 14.432 3.437 1.00 0.00 H new ATOM 894 N ASP A 60 14.536 10.318 3.518 1.00 0.00 N ATOM 895 CA ASP A 60 15.073 9.074 4.057 1.00 0.00 C ATOM 896 C ASP A 60 14.696 7.891 3.170 1.00 0.00 C ATOM 897 O ASP A 60 15.455 6.929 3.045 1.00 0.00 O ATOM 898 CB ASP A 60 14.558 8.845 5.479 1.00 0.00 C ATOM 899 CG ASP A 60 15.465 9.459 6.528 1.00 0.00 C ATOM 900 OD1 ASP A 60 16.011 10.553 6.274 1.00 0.00 O ATOM 901 OD2 ASP A 60 15.627 8.845 7.603 1.00 0.00 O ATOM 0 H ASP A 60 13.619 10.575 3.884 1.00 0.00 H new ATOM 0 HA ASP A 60 16.160 9.156 4.081 1.00 0.00 H new ATOM 0 HB2 ASP A 60 13.558 9.269 5.573 1.00 0.00 H new ATOM 0 HB3 ASP A 60 14.468 7.774 5.662 1.00 0.00 H new ATOM 906 N LEU A 61 13.520 7.968 2.558 1.00 0.00 N ATOM 907 CA LEU A 61 13.041 6.903 1.683 1.00 0.00 C ATOM 908 C LEU A 61 14.158 6.402 0.774 1.00 0.00 C ATOM 909 O LEU A 61 14.388 5.199 0.661 1.00 0.00 O ATOM 910 CB LEU A 61 11.865 7.399 0.840 1.00 0.00 C ATOM 911 CG LEU A 61 11.403 6.467 -0.281 1.00 0.00 C ATOM 912 CD1 LEU A 61 10.933 5.138 0.290 1.00 0.00 C ATOM 913 CD2 LEU A 61 10.296 7.120 -1.095 1.00 0.00 C ATOM 0 H LEU A 61 12.880 8.757 2.651 1.00 0.00 H new ATOM 0 HA LEU A 61 12.708 6.075 2.308 1.00 0.00 H new ATOM 0 HB2 LEU A 61 11.020 7.583 1.504 1.00 0.00 H new ATOM 0 HB3 LEU A 61 12.139 8.357 0.399 1.00 0.00 H new ATOM 0 HG LEU A 61 12.249 6.277 -0.941 1.00 0.00 H new ATOM 0 HD11 LEU A 61 10.608 4.488 -0.522 1.00 0.00 H new ATOM 0 HD12 LEU A 61 11.753 4.663 0.829 1.00 0.00 H new ATOM 0 HD13 LEU A 61 10.101 5.309 0.973 1.00 0.00 H new ATOM 0 HD21 LEU A 61 9.980 6.443 -1.888 1.00 0.00 H new ATOM 0 HD22 LEU A 61 9.448 7.340 -0.446 1.00 0.00 H new ATOM 0 HD23 LEU A 61 10.666 8.046 -1.535 1.00 0.00 H new ATOM 925 N GLY A 62 14.852 7.334 0.128 1.00 0.00 N ATOM 926 CA GLY A 62 15.938 6.968 -0.762 1.00 0.00 C ATOM 927 C GLY A 62 16.940 6.041 -0.102 1.00 0.00 C ATOM 928 O GLY A 62 17.147 4.915 -0.555 1.00 0.00 O ATOM 0 H GLY A 62 14.681 8.337 0.205 1.00 0.00 H new ATOM 0 HA2 GLY A 62 15.529 6.484 -1.649 1.00 0.00 H new ATOM 0 HA3 GLY A 62 16.449 7.871 -1.098 1.00 0.00 H new ATOM 932 N VAL A 63 17.565 6.514 0.971 1.00 0.00 N ATOM 933 CA VAL A 63 18.551 5.720 1.694 1.00 0.00 C ATOM 934 C VAL A 63 18.136 4.254 1.758 1.00 0.00 C ATOM 935 O VAL A 63 18.963 3.356 1.595 1.00 0.00 O ATOM 936 CB VAL A 63 18.755 6.247 3.127 1.00 0.00 C ATOM 937 CG1 VAL A 63 19.752 5.378 3.879 1.00 0.00 C ATOM 938 CG2 VAL A 63 19.214 7.697 3.100 1.00 0.00 C ATOM 0 H VAL A 63 17.406 7.444 1.359 1.00 0.00 H new ATOM 0 HA VAL A 63 19.489 5.806 1.146 1.00 0.00 H new ATOM 0 HB VAL A 63 17.801 6.201 3.652 1.00 0.00 H new ATOM 0 HG11 VAL A 63 19.883 5.766 4.889 1.00 0.00 H new ATOM 0 HG12 VAL A 63 19.378 4.355 3.929 1.00 0.00 H new ATOM 0 HG13 VAL A 63 20.710 5.390 3.359 1.00 0.00 H new ATOM 0 HG21 VAL A 63 19.353 8.054 4.121 1.00 0.00 H new ATOM 0 HG22 VAL A 63 20.157 7.770 2.558 1.00 0.00 H new ATOM 0 HG23 VAL A 63 18.461 8.308 2.602 1.00 0.00 H new ATOM 948 N HIS A 64 16.850 4.019 1.996 1.00 0.00 N ATOM 949 CA HIS A 64 16.324 2.661 2.080 1.00 0.00 C ATOM 950 C HIS A 64 16.298 2.002 0.704 1.00 0.00 C ATOM 951 O HIS A 64 16.574 0.809 0.570 1.00 0.00 O ATOM 952 CB HIS A 64 14.918 2.672 2.680 1.00 0.00 C ATOM 953 CG HIS A 64 14.170 1.391 2.477 1.00 0.00 C ATOM 954 ND1 HIS A 64 14.483 0.223 3.141 1.00 0.00 N ATOM 955 CD2 HIS A 64 13.116 1.097 1.680 1.00 0.00 C ATOM 956 CE1 HIS A 64 13.655 -0.733 2.760 1.00 0.00 C ATOM 957 NE2 HIS A 64 12.815 -0.229 1.874 1.00 0.00 N ATOM 0 H HIS A 64 16.153 4.751 2.134 1.00 0.00 H new ATOM 0 HA HIS A 64 16.982 2.082 2.728 1.00 0.00 H new ATOM 0 HB2 HIS A 64 14.989 2.876 3.748 1.00 0.00 H new ATOM 0 HB3 HIS A 64 14.349 3.489 2.237 1.00 0.00 H new ATOM 0 HD1 HIS A 64 15.236 0.115 3.820 1.00 0.00 H new ATOM 0 HD2 HIS A 64 12.606 1.779 1.015 1.00 0.00 H new ATOM 0 HE1 HIS A 64 13.663 -1.754 3.113 1.00 0.00 H new ATOM 965 N LEU A 65 15.964 2.785 -0.315 1.00 0.00 N ATOM 966 CA LEU A 65 15.901 2.278 -1.681 1.00 0.00 C ATOM 967 C LEU A 65 17.291 1.910 -2.190 1.00 0.00 C ATOM 968 O LEU A 65 17.464 0.903 -2.877 1.00 0.00 O ATOM 969 CB LEU A 65 15.267 3.320 -2.605 1.00 0.00 C ATOM 970 CG LEU A 65 13.744 3.439 -2.537 1.00 0.00 C ATOM 971 CD1 LEU A 65 13.274 4.695 -3.254 1.00 0.00 C ATOM 972 CD2 LEU A 65 13.085 2.204 -3.134 1.00 0.00 C ATOM 0 H LEU A 65 15.732 3.774 -0.221 1.00 0.00 H new ATOM 0 HA LEU A 65 15.284 1.379 -1.680 1.00 0.00 H new ATOM 0 HB2 LEU A 65 15.698 4.294 -2.372 1.00 0.00 H new ATOM 0 HB3 LEU A 65 15.548 3.085 -3.632 1.00 0.00 H new ATOM 0 HG LEU A 65 13.451 3.512 -1.490 1.00 0.00 H new ATOM 0 HD11 LEU A 65 12.188 4.763 -3.195 1.00 0.00 H new ATOM 0 HD12 LEU A 65 13.718 5.571 -2.782 1.00 0.00 H new ATOM 0 HD13 LEU A 65 13.579 4.653 -4.300 1.00 0.00 H new ATOM 0 HD21 LEU A 65 12.001 2.306 -3.077 1.00 0.00 H new ATOM 0 HD22 LEU A 65 13.385 2.099 -4.177 1.00 0.00 H new ATOM 0 HD23 LEU A 65 13.396 1.320 -2.577 1.00 0.00 H new ATOM 984 N ARG A 66 18.278 2.730 -1.846 1.00 0.00 N ATOM 985 CA ARG A 66 19.653 2.490 -2.268 1.00 0.00 C ATOM 986 C ARG A 66 20.323 1.455 -1.370 1.00 0.00 C ATOM 987 O ARG A 66 21.174 0.686 -1.818 1.00 0.00 O ATOM 988 CB ARG A 66 20.451 3.795 -2.244 1.00 0.00 C ATOM 989 CG ARG A 66 20.139 4.721 -3.408 1.00 0.00 C ATOM 990 CD ARG A 66 21.112 5.888 -3.467 1.00 0.00 C ATOM 991 NE ARG A 66 22.368 5.522 -4.116 1.00 0.00 N ATOM 992 CZ ARG A 66 23.517 6.152 -3.900 1.00 0.00 C ATOM 993 NH1 ARG A 66 23.569 7.174 -3.057 1.00 0.00 N ATOM 994 NH2 ARG A 66 24.618 5.760 -4.529 1.00 0.00 N ATOM 0 H ARG A 66 18.152 3.567 -1.276 1.00 0.00 H new ATOM 0 HA ARG A 66 19.633 2.103 -3.287 1.00 0.00 H new ATOM 0 HB2 ARG A 66 20.247 4.318 -1.310 1.00 0.00 H new ATOM 0 HB3 ARG A 66 21.515 3.560 -2.253 1.00 0.00 H new ATOM 0 HG2 ARG A 66 20.184 4.161 -4.342 1.00 0.00 H new ATOM 0 HG3 ARG A 66 19.121 5.099 -3.311 1.00 0.00 H new ATOM 0 HD2 ARG A 66 20.653 6.716 -4.007 1.00 0.00 H new ATOM 0 HD3 ARG A 66 21.316 6.241 -2.456 1.00 0.00 H new ATOM 0 HE ARG A 66 22.362 4.740 -4.771 1.00 0.00 H new ATOM 0 HH11 ARG A 66 22.725 7.479 -2.572 1.00 0.00 H new ATOM 0 HH12 ARG A 66 24.453 7.656 -2.893 1.00 0.00 H new ATOM 0 HH21 ARG A 66 24.582 4.975 -5.179 1.00 0.00 H new ATOM 0 HH22 ARG A 66 25.500 6.244 -4.363 1.00 0.00 H new ATOM 1008 N LYS A 67 19.935 1.441 -0.099 1.00 0.00 N ATOM 1009 CA LYS A 67 20.497 0.500 0.863 1.00 0.00 C ATOM 1010 C LYS A 67 19.961 -0.908 0.624 1.00 0.00 C ATOM 1011 O LYS A 67 20.700 -1.799 0.205 1.00 0.00 O ATOM 1012 CB LYS A 67 20.172 0.945 2.291 1.00 0.00 C ATOM 1013 CG LYS A 67 21.016 2.114 2.771 1.00 0.00 C ATOM 1014 CD LYS A 67 22.418 1.670 3.154 1.00 0.00 C ATOM 1015 CE LYS A 67 23.358 2.857 3.300 1.00 0.00 C ATOM 1016 NZ LYS A 67 23.281 3.461 4.658 1.00 0.00 N ATOM 0 H LYS A 67 19.233 2.071 0.289 1.00 0.00 H new ATOM 0 HA LYS A 67 21.579 0.485 0.730 1.00 0.00 H new ATOM 0 HB2 LYS A 67 19.119 1.221 2.346 1.00 0.00 H new ATOM 0 HB3 LYS A 67 20.316 0.102 2.967 1.00 0.00 H new ATOM 0 HG2 LYS A 67 21.074 2.868 1.986 1.00 0.00 H new ATOM 0 HG3 LYS A 67 20.535 2.583 3.629 1.00 0.00 H new ATOM 0 HD2 LYS A 67 22.382 1.116 4.092 1.00 0.00 H new ATOM 0 HD3 LYS A 67 22.805 0.989 2.396 1.00 0.00 H new ATOM 0 HE2 LYS A 67 24.381 2.537 3.102 1.00 0.00 H new ATOM 0 HE3 LYS A 67 23.110 3.611 2.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 23.936 4.267 4.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 22.311 3.790 4.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 23.542 2.749 5.370 1.00 0.00 H new ATOM 1030 N GLN A 68 18.673 -1.099 0.891 1.00 0.00 N ATOM 1031 CA GLN A 68 18.040 -2.400 0.704 1.00 0.00 C ATOM 1032 C GLN A 68 18.005 -2.780 -0.773 1.00 0.00 C ATOM 1033 O GLN A 68 18.403 -3.882 -1.151 1.00 0.00 O ATOM 1034 CB GLN A 68 16.621 -2.386 1.273 1.00 0.00 C ATOM 1035 CG GLN A 68 16.572 -2.503 2.788 1.00 0.00 C ATOM 1036 CD GLN A 68 17.148 -3.812 3.291 1.00 0.00 C ATOM 1037 OE1 GLN A 68 17.374 -4.742 2.517 1.00 0.00 O ATOM 1038 NE2 GLN A 68 17.389 -3.890 4.595 1.00 0.00 N ATOM 0 H GLN A 68 18.048 -0.371 1.237 1.00 0.00 H new ATOM 0 HA GLN A 68 18.631 -3.144 1.238 1.00 0.00 H new ATOM 0 HB2 GLN A 68 16.127 -1.462 0.972 1.00 0.00 H new ATOM 0 HB3 GLN A 68 16.055 -3.208 0.835 1.00 0.00 H new ATOM 0 HG2 GLN A 68 17.124 -1.674 3.231 1.00 0.00 H new ATOM 0 HG3 GLN A 68 15.538 -2.413 3.122 1.00 0.00 H new ATOM 0 HE21 GLN A 68 17.186 -3.094 5.200 1.00 0.00 H new ATOM 0 HE22 GLN A 68 17.777 -4.746 4.992 1.00 0.00 H new ATOM 1047 N HIS A 69 17.524 -1.860 -1.604 1.00 0.00 N ATOM 1048 CA HIS A 69 17.437 -2.100 -3.041 1.00 0.00 C ATOM 1049 C HIS A 69 18.535 -1.347 -3.785 1.00 0.00 C ATOM 1050 O HIS A 69 19.331 -0.630 -3.177 1.00 0.00 O ATOM 1051 CB HIS A 69 16.065 -1.676 -3.567 1.00 0.00 C ATOM 1052 CG HIS A 69 14.923 -2.199 -2.752 1.00 0.00 C ATOM 1053 ND1 HIS A 69 14.389 -3.458 -2.925 1.00 0.00 N ATOM 1054 CD2 HIS A 69 14.214 -1.625 -1.751 1.00 0.00 C ATOM 1055 CE1 HIS A 69 13.399 -3.636 -2.069 1.00 0.00 C ATOM 1056 NE2 HIS A 69 13.273 -2.539 -1.344 1.00 0.00 N ATOM 0 H HIS A 69 17.189 -0.943 -1.308 1.00 0.00 H new ATOM 0 HA HIS A 69 17.571 -3.168 -3.215 1.00 0.00 H new ATOM 0 HB2 HIS A 69 16.015 -0.587 -3.591 1.00 0.00 H new ATOM 0 HB3 HIS A 69 15.956 -2.023 -4.595 1.00 0.00 H new ATOM 0 HD2 HIS A 69 14.361 -0.634 -1.348 1.00 0.00 H new ATOM 0 HE1 HIS A 69 12.795 -4.527 -1.977 1.00 0.00 H new ATOM 0 HE2 HIS A 69 12.588 -2.394 -0.602 1.00 0.00 H new ATOM 1064 N SER A 70 18.574 -1.515 -5.103 1.00 0.00 N ATOM 1065 CA SER A 70 19.577 -0.855 -5.929 1.00 0.00 C ATOM 1066 C SER A 70 18.928 0.153 -6.872 1.00 0.00 C ATOM 1067 O SER A 70 18.297 -0.221 -7.861 1.00 0.00 O ATOM 1068 CB SER A 70 20.366 -1.889 -6.735 1.00 0.00 C ATOM 1069 OG SER A 70 21.159 -1.264 -7.729 1.00 0.00 O ATOM 0 H SER A 70 17.922 -2.103 -5.622 1.00 0.00 H new ATOM 0 HA SER A 70 20.260 -0.321 -5.269 1.00 0.00 H new ATOM 0 HB2 SER A 70 21.004 -2.466 -6.066 1.00 0.00 H new ATOM 0 HB3 SER A 70 19.677 -2.592 -7.204 1.00 0.00 H new ATOM 0 HG SER A 70 21.654 -1.946 -8.229 1.00 0.00 H new ATOM 1075 N TYR A 71 19.086 1.434 -6.558 1.00 0.00 N ATOM 1076 CA TYR A 71 18.513 2.498 -7.374 1.00 0.00 C ATOM 1077 C TYR A 71 19.490 3.661 -7.517 1.00 0.00 C ATOM 1078 O TYR A 71 19.689 4.438 -6.584 1.00 0.00 O ATOM 1079 CB TYR A 71 17.202 2.991 -6.760 1.00 0.00 C ATOM 1080 CG TYR A 71 15.981 2.265 -7.276 1.00 0.00 C ATOM 1081 CD1 TYR A 71 15.786 2.074 -8.638 1.00 0.00 C ATOM 1082 CD2 TYR A 71 15.021 1.770 -6.401 1.00 0.00 C ATOM 1083 CE1 TYR A 71 14.671 1.412 -9.114 1.00 0.00 C ATOM 1084 CE2 TYR A 71 13.904 1.105 -6.868 1.00 0.00 C ATOM 1085 CZ TYR A 71 13.733 0.929 -8.225 1.00 0.00 C ATOM 1086 OH TYR A 71 12.621 0.268 -8.695 1.00 0.00 O ATOM 0 H TYR A 71 19.606 1.761 -5.744 1.00 0.00 H new ATOM 0 HA TYR A 71 18.312 2.092 -8.365 1.00 0.00 H new ATOM 0 HB2 TYR A 71 17.252 2.876 -5.677 1.00 0.00 H new ATOM 0 HB3 TYR A 71 17.094 4.056 -6.963 1.00 0.00 H new ATOM 0 HD1 TYR A 71 16.519 2.450 -9.337 1.00 0.00 H new ATOM 0 HD2 TYR A 71 15.151 1.908 -5.338 1.00 0.00 H new ATOM 0 HE1 TYR A 71 14.534 1.273 -10.176 1.00 0.00 H new ATOM 0 HE2 TYR A 71 13.169 0.725 -6.174 1.00 0.00 H new ATOM 0 HH TYR A 71 12.061 -0.009 -7.940 1.00 0.00 H new