USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 460 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 70 SER OG : rot 105:sc= 0.891 USER MOD Set 1.2: A 71 GLN : amide:sc=-0.00123 K(o=0.89,f=-5.3!) USER MOD Set 2.1: A 41 LYS NZ :NH3+ -114:sc= -2.08 (180deg=-4.19!) USER MOD Set 2.2: A 50 ASN : amide:sc= -4.21! K(o=-6.3!,f=-3.1) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 166:sc= -0.0534 (180deg=-0.277) USER MOD Single : A 33 LYS NZ :NH3+ -167:sc= -0.0296 (180deg=-0.238) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 38:sc= -0.709 USER MOD Single : A 43 LYS NZ :NH3+ 142:sc= -3.61! (180deg=-8.78!) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot -115:sc= 0.0243 USER MOD Single : A 57 ASN : amide:sc= -5.3! C(o=-5.3!,f=-10!) USER MOD Single : A 60 CYS SG : rot 53:sc= -1.68 USER MOD Single : A 69 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 GLN : amide:sc= -1.04 X(o=-1,f=-1) USER MOD Single : B 6 THR OG1 : rot -168:sc= -0.49 USER MOD ----------------------------------------------------------------- ATOM 179 N GLU A 19 -10.273 -6.064 1.934 1.00 0.00 N ATOM 180 CA GLU A 19 -9.684 -7.391 1.791 1.00 0.00 C ATOM 181 C GLU A 19 -8.175 -7.297 1.585 1.00 0.00 C ATOM 182 O GLU A 19 -7.684 -6.376 0.933 1.00 0.00 O ATOM 183 CB GLU A 19 -10.331 -8.140 0.627 1.00 0.00 C ATOM 184 CG GLU A 19 -11.816 -8.397 0.819 1.00 0.00 C ATOM 185 CD GLU A 19 -12.428 -9.158 -0.340 1.00 0.00 C ATOM 186 OE1 GLU A 19 -12.386 -8.642 -1.477 1.00 0.00 O ATOM 187 OE2 GLU A 19 -12.948 -10.269 -0.112 1.00 0.00 O ATOM 0 HA GLU A 19 -9.870 -7.945 2.711 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -10.185 -7.567 -0.289 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.820 -9.093 0.491 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -11.968 -8.960 1.740 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -12.334 -7.445 0.938 1.00 0.00 H new ATOM 194 N GLU A 20 -7.450 -8.248 2.164 1.00 0.00 N ATOM 195 CA GLU A 20 -5.992 -8.283 2.070 1.00 0.00 C ATOM 196 C GLU A 20 -5.511 -8.664 0.669 1.00 0.00 C ATOM 197 O GLU A 20 -4.956 -9.746 0.471 1.00 0.00 O ATOM 198 CB GLU A 20 -5.423 -9.269 3.095 1.00 0.00 C ATOM 199 CG GLU A 20 -5.755 -8.912 4.534 1.00 0.00 C ATOM 200 CD GLU A 20 -5.203 -9.918 5.525 1.00 0.00 C ATOM 201 OE1 GLU A 20 -3.967 -10.097 5.562 1.00 0.00 O ATOM 202 OE2 GLU A 20 -6.006 -10.526 6.262 1.00 0.00 O ATOM 0 H GLU A 20 -7.851 -9.012 2.708 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.631 -7.277 2.281 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.807 -10.266 2.879 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -4.340 -9.313 2.981 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.353 -7.925 4.762 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.837 -8.850 4.649 1.00 0.00 H new ATOM 209 N TYR A 21 -5.707 -7.771 -0.298 1.00 0.00 N ATOM 210 CA TYR A 21 -5.266 -8.026 -1.666 1.00 0.00 C ATOM 211 C TYR A 21 -3.753 -8.203 -1.715 1.00 0.00 C ATOM 212 O TYR A 21 -3.013 -7.474 -1.053 1.00 0.00 O ATOM 213 CB TYR A 21 -5.685 -6.888 -2.602 1.00 0.00 C ATOM 214 CG TYR A 21 -7.138 -6.935 -3.025 1.00 0.00 C ATOM 215 CD1 TYR A 21 -8.159 -6.982 -2.085 1.00 0.00 C ATOM 216 CD2 TYR A 21 -7.486 -6.935 -4.371 1.00 0.00 C ATOM 217 CE1 TYR A 21 -9.485 -7.025 -2.474 1.00 0.00 C ATOM 218 CE2 TYR A 21 -8.810 -6.978 -4.766 1.00 0.00 C ATOM 219 CZ TYR A 21 -9.805 -7.023 -3.814 1.00 0.00 C ATOM 220 OH TYR A 21 -11.124 -7.067 -4.203 1.00 0.00 O ATOM 0 H TYR A 21 -6.165 -6.870 -0.161 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.745 -8.945 -2.003 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.493 -5.936 -2.107 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.058 -6.916 -3.493 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -7.913 -6.985 -1.033 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -6.709 -6.901 -5.120 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -10.267 -7.060 -1.730 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -9.063 -6.976 -5.816 1.00 0.00 H new ATOM 0 HH TYR A 21 -11.177 -7.058 -5.182 1.00 0.00 H new ATOM 230 N VAL A 22 -3.300 -9.177 -2.499 1.00 0.00 N ATOM 231 CA VAL A 22 -1.876 -9.454 -2.634 1.00 0.00 C ATOM 232 C VAL A 22 -1.112 -8.210 -3.078 1.00 0.00 C ATOM 233 O VAL A 22 -1.535 -7.503 -3.993 1.00 0.00 O ATOM 234 CB VAL A 22 -1.624 -10.588 -3.645 1.00 0.00 C ATOM 235 CG1 VAL A 22 -0.144 -10.931 -3.710 1.00 0.00 C ATOM 236 CG2 VAL A 22 -2.449 -11.814 -3.284 1.00 0.00 C ATOM 0 H VAL A 22 -3.901 -9.788 -3.051 1.00 0.00 H new ATOM 0 HA VAL A 22 -1.517 -9.763 -1.652 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.934 -10.246 -4.632 1.00 0.00 H new ATOM 0 HG11 VAL A 22 0.012 -11.734 -4.430 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.420 -10.051 -4.020 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.198 -11.254 -2.727 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.259 -12.606 -4.008 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.171 -12.159 -2.288 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.508 -11.557 -3.297 1.00 0.00 H new ATOM 246 N VAL A 23 0.013 -7.947 -2.420 1.00 0.00 N ATOM 247 CA VAL A 23 0.836 -6.787 -2.743 1.00 0.00 C ATOM 248 C VAL A 23 2.217 -7.209 -3.229 1.00 0.00 C ATOM 249 O VAL A 23 2.880 -8.036 -2.602 1.00 0.00 O ATOM 250 CB VAL A 23 0.996 -5.861 -1.523 1.00 0.00 C ATOM 251 CG1 VAL A 23 1.818 -4.633 -1.880 1.00 0.00 C ATOM 252 CG2 VAL A 23 -0.366 -5.464 -0.979 1.00 0.00 C ATOM 0 H VAL A 23 0.375 -8.522 -1.660 1.00 0.00 H new ATOM 0 HA VAL A 23 0.325 -6.247 -3.540 1.00 0.00 H new ATOM 0 HB VAL A 23 1.531 -6.405 -0.745 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.917 -3.994 -1.003 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.807 -4.943 -2.217 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.320 -4.081 -2.677 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.237 -4.810 -0.117 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.928 -4.939 -1.752 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -0.912 -6.358 -0.677 1.00 0.00 H new ATOM 262 N GLU A 24 2.645 -6.634 -4.347 1.00 0.00 N ATOM 263 CA GLU A 24 3.949 -6.950 -4.914 1.00 0.00 C ATOM 264 C GLU A 24 5.064 -6.255 -4.138 1.00 0.00 C ATOM 265 O GLU A 24 6.008 -6.898 -3.680 1.00 0.00 O ATOM 266 CB GLU A 24 4.002 -6.535 -6.385 1.00 0.00 C ATOM 267 CG GLU A 24 5.239 -7.040 -7.106 1.00 0.00 C ATOM 268 CD GLU A 24 5.218 -8.540 -7.326 1.00 0.00 C ATOM 269 OE1 GLU A 24 5.193 -9.288 -6.325 1.00 0.00 O ATOM 270 OE2 GLU A 24 5.224 -8.968 -8.499 1.00 0.00 O ATOM 0 H GLU A 24 2.108 -5.948 -4.877 1.00 0.00 H new ATOM 0 HA GLU A 24 4.097 -8.027 -4.841 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.114 -6.911 -6.894 1.00 0.00 H new ATOM 0 HB3 GLU A 24 3.970 -5.447 -6.450 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.323 -6.537 -8.069 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.125 -6.774 -6.529 1.00 0.00 H new ATOM 277 N LYS A 25 4.944 -4.934 -3.996 1.00 0.00 N ATOM 278 CA LYS A 25 5.939 -4.137 -3.280 1.00 0.00 C ATOM 279 C LYS A 25 5.573 -2.659 -3.320 1.00 0.00 C ATOM 280 O LYS A 25 5.080 -2.167 -4.336 1.00 0.00 O ATOM 281 CB LYS A 25 7.324 -4.325 -3.901 1.00 0.00 C ATOM 282 CG LYS A 25 8.428 -3.583 -3.163 1.00 0.00 C ATOM 283 CD LYS A 25 9.770 -3.720 -3.867 1.00 0.00 C ATOM 284 CE LYS A 25 9.755 -3.060 -5.238 1.00 0.00 C ATOM 285 NZ LYS A 25 9.438 -1.608 -5.152 1.00 0.00 N ATOM 0 H LYS A 25 4.164 -4.393 -4.369 1.00 0.00 H new ATOM 0 HA LYS A 25 5.956 -4.477 -2.244 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.563 -5.388 -3.921 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.298 -3.985 -4.936 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.166 -2.528 -3.083 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.509 -3.970 -2.147 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.550 -3.269 -3.254 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.019 -4.776 -3.974 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.726 -3.192 -5.715 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.019 -3.555 -5.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.666 -1.149 -6.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.426 -1.485 -4.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.000 -1.174 -4.392 1.00 0.00 H new ATOM 299 N VAL A 26 5.822 -1.945 -2.225 1.00 0.00 N ATOM 300 CA VAL A 26 5.518 -0.522 -2.178 1.00 0.00 C ATOM 301 C VAL A 26 6.409 0.231 -3.164 1.00 0.00 C ATOM 302 O VAL A 26 7.626 0.037 -3.190 1.00 0.00 O ATOM 303 CB VAL A 26 5.681 0.063 -0.753 1.00 0.00 C ATOM 304 CG1 VAL A 26 5.113 -0.882 0.288 1.00 0.00 C ATOM 305 CG2 VAL A 26 7.121 0.373 -0.441 1.00 0.00 C ATOM 0 H VAL A 26 6.228 -2.324 -1.370 1.00 0.00 H new ATOM 0 HA VAL A 26 4.473 -0.398 -2.460 1.00 0.00 H new ATOM 0 HB VAL A 26 5.121 0.998 -0.722 1.00 0.00 H new ATOM 0 HG11 VAL A 26 5.239 -0.449 1.280 1.00 0.00 H new ATOM 0 HG12 VAL A 26 4.052 -1.042 0.094 1.00 0.00 H new ATOM 0 HG13 VAL A 26 5.638 -1.836 0.239 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.195 0.781 0.567 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.712 -0.540 -0.507 1.00 0.00 H new ATOM 0 HG23 VAL A 26 7.499 1.103 -1.157 1.00 0.00 H new ATOM 315 N LEU A 27 5.799 1.063 -3.997 1.00 0.00 N ATOM 316 CA LEU A 27 6.547 1.811 -4.996 1.00 0.00 C ATOM 317 C LEU A 27 7.252 3.016 -4.389 1.00 0.00 C ATOM 318 O LEU A 27 8.406 3.293 -4.720 1.00 0.00 O ATOM 319 CB LEU A 27 5.637 2.262 -6.143 1.00 0.00 C ATOM 320 CG LEU A 27 5.039 1.136 -6.994 1.00 0.00 C ATOM 321 CD1 LEU A 27 4.029 0.329 -6.194 1.00 0.00 C ATOM 322 CD2 LEU A 27 4.397 1.700 -8.252 1.00 0.00 C ATOM 0 H LEU A 27 4.794 1.236 -4.001 1.00 0.00 H new ATOM 0 HA LEU A 27 7.307 1.137 -5.393 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.820 2.851 -5.725 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.206 2.924 -6.796 1.00 0.00 H new ATOM 0 HG LEU A 27 5.848 0.468 -7.289 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.619 -0.464 -6.820 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.520 -0.111 -5.326 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.222 0.983 -5.862 1.00 0.00 H new ATOM 0 HD21 LEU A 27 3.978 0.886 -8.843 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.603 2.394 -7.976 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.149 2.226 -8.840 1.00 0.00 H new ATOM 334 N ASP A 28 6.562 3.742 -3.510 1.00 0.00 N ATOM 335 CA ASP A 28 7.156 4.925 -2.888 1.00 0.00 C ATOM 336 C ASP A 28 6.539 5.228 -1.522 1.00 0.00 C ATOM 337 O ASP A 28 6.172 4.319 -0.776 1.00 0.00 O ATOM 338 CB ASP A 28 6.994 6.138 -3.810 1.00 0.00 C ATOM 339 CG ASP A 28 7.741 5.986 -5.121 1.00 0.00 C ATOM 340 OD1 ASP A 28 8.984 5.867 -5.086 1.00 0.00 O ATOM 341 OD2 ASP A 28 7.083 5.982 -6.182 1.00 0.00 O ATOM 0 H ASP A 28 5.607 3.537 -3.216 1.00 0.00 H new ATOM 0 HA ASP A 28 8.214 4.716 -2.733 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.935 6.292 -4.017 1.00 0.00 H new ATOM 0 HB3 ASP A 28 7.351 7.030 -3.295 1.00 0.00 H new ATOM 346 N ARG A 29 6.446 6.520 -1.199 1.00 0.00 N ATOM 347 CA ARG A 29 5.894 6.968 0.074 1.00 0.00 C ATOM 348 C ARG A 29 5.650 8.475 0.052 1.00 0.00 C ATOM 349 O ARG A 29 6.528 9.245 -0.340 1.00 0.00 O ATOM 350 CB ARG A 29 6.858 6.627 1.212 1.00 0.00 C ATOM 351 CG ARG A 29 6.452 7.213 2.553 1.00 0.00 C ATOM 352 CD ARG A 29 7.555 7.049 3.588 1.00 0.00 C ATOM 353 NE ARG A 29 8.791 7.716 3.183 1.00 0.00 N ATOM 354 CZ ARG A 29 8.899 9.031 2.998 1.00 0.00 C ATOM 355 NH1 ARG A 29 7.852 9.824 3.191 1.00 0.00 N ATOM 356 NH2 ARG A 29 10.057 9.555 2.624 1.00 0.00 N ATOM 0 H ARG A 29 6.750 7.278 -1.810 1.00 0.00 H new ATOM 0 HA ARG A 29 4.945 6.457 0.235 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.927 5.543 1.305 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.853 6.989 0.954 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.218 8.271 2.433 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.544 6.723 2.906 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.220 7.456 4.542 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.750 5.988 3.744 1.00 0.00 H new ATOM 0 HE ARG A 29 9.620 7.141 3.033 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.959 9.427 3.483 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.941 10.830 3.048 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.866 8.952 2.478 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.139 10.562 2.482 1.00 0.00 H new ATOM 370 N ARG A 30 4.463 8.893 0.480 1.00 0.00 N ATOM 371 CA ARG A 30 4.131 10.315 0.508 1.00 0.00 C ATOM 372 C ARG A 30 3.046 10.614 1.538 1.00 0.00 C ATOM 373 O ARG A 30 2.054 9.893 1.640 1.00 0.00 O ATOM 374 CB ARG A 30 3.682 10.793 -0.876 1.00 0.00 C ATOM 375 CG ARG A 30 2.360 10.204 -1.338 1.00 0.00 C ATOM 376 CD ARG A 30 1.991 10.697 -2.729 1.00 0.00 C ATOM 377 NE ARG A 30 0.703 10.172 -3.176 1.00 0.00 N ATOM 378 CZ ARG A 30 0.123 10.517 -4.321 1.00 0.00 C ATOM 379 NH1 ARG A 30 0.707 11.393 -5.130 1.00 0.00 N ATOM 380 NH2 ARG A 30 -1.046 9.991 -4.658 1.00 0.00 N ATOM 0 H ARG A 30 3.721 8.275 0.809 1.00 0.00 H new ATOM 0 HA ARG A 30 5.033 10.855 0.796 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.599 11.880 -0.864 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.454 10.541 -1.603 1.00 0.00 H new ATOM 0 HG2 ARG A 30 2.426 9.116 -1.341 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.573 10.474 -0.634 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.957 11.786 -2.730 1.00 0.00 H new ATOM 0 HD3 ARG A 30 2.767 10.402 -3.435 1.00 0.00 H new ATOM 0 HE ARG A 30 0.222 9.503 -2.575 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.605 11.804 -4.874 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.258 11.655 -6.008 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.501 9.321 -4.038 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.490 10.256 -5.537 1.00 0.00 H new ATOM 394 N VAL A 31 3.239 11.693 2.290 1.00 0.00 N ATOM 395 CA VAL A 31 2.273 12.106 3.301 1.00 0.00 C ATOM 396 C VAL A 31 1.507 13.340 2.842 1.00 0.00 C ATOM 397 O VAL A 31 2.062 14.224 2.190 1.00 0.00 O ATOM 398 CB VAL A 31 2.945 12.391 4.661 1.00 0.00 C ATOM 399 CG1 VAL A 31 1.986 13.104 5.604 1.00 0.00 C ATOM 400 CG2 VAL A 31 3.427 11.098 5.292 1.00 0.00 C ATOM 0 H VAL A 31 4.057 12.298 2.218 1.00 0.00 H new ATOM 0 HA VAL A 31 1.579 11.276 3.434 1.00 0.00 H new ATOM 0 HB VAL A 31 3.801 13.042 4.484 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.484 13.293 6.555 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.677 14.051 5.161 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.109 12.479 5.772 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.899 11.315 6.250 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.579 10.431 5.447 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.150 10.618 4.632 1.00 0.00 H new ATOM 410 N VAL A 32 0.228 13.390 3.190 1.00 0.00 N ATOM 411 CA VAL A 32 -0.625 14.509 2.823 1.00 0.00 C ATOM 412 C VAL A 32 -1.727 14.692 3.857 1.00 0.00 C ATOM 413 O VAL A 32 -2.346 13.722 4.287 1.00 0.00 O ATOM 414 CB VAL A 32 -1.246 14.308 1.425 1.00 0.00 C ATOM 415 CG1 VAL A 32 -1.938 12.956 1.333 1.00 0.00 C ATOM 416 CG2 VAL A 32 -2.214 15.436 1.098 1.00 0.00 C ATOM 0 H VAL A 32 -0.242 12.663 3.729 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.005 15.405 2.794 1.00 0.00 H new ATOM 0 HB VAL A 32 -0.443 14.328 0.689 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.369 12.835 0.339 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -1.212 12.163 1.513 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.729 12.901 2.081 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -2.640 15.274 0.108 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -3.014 15.455 1.838 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -1.682 16.387 1.113 1.00 0.00 H new ATOM 426 N LYS A 33 -1.943 15.942 4.263 1.00 0.00 N ATOM 427 CA LYS A 33 -2.951 16.279 5.269 1.00 0.00 C ATOM 428 C LYS A 33 -2.461 15.908 6.669 1.00 0.00 C ATOM 429 O LYS A 33 -2.727 16.618 7.637 1.00 0.00 O ATOM 430 CB LYS A 33 -4.287 15.577 4.983 1.00 0.00 C ATOM 431 CG LYS A 33 -4.779 15.740 3.554 1.00 0.00 C ATOM 432 CD LYS A 33 -6.206 15.244 3.396 1.00 0.00 C ATOM 433 CE LYS A 33 -6.700 15.404 1.966 1.00 0.00 C ATOM 434 NZ LYS A 33 -6.657 16.824 1.516 1.00 0.00 N ATOM 0 H LYS A 33 -1.428 16.747 3.907 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.113 17.356 5.220 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.181 14.514 5.201 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.044 15.968 5.663 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.724 16.790 3.267 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.125 15.190 2.878 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -6.261 14.194 3.685 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -6.860 15.795 4.071 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.088 14.794 1.301 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.721 15.031 1.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.198 16.925 0.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -7.073 17.433 2.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.670 17.106 1.351 1.00 0.00 H new ATOM 448 N GLY A 34 -1.747 14.787 6.766 1.00 0.00 N ATOM 449 CA GLY A 34 -1.236 14.334 8.046 1.00 0.00 C ATOM 450 C GLY A 34 -1.242 12.823 8.148 1.00 0.00 C ATOM 451 O GLY A 34 -0.659 12.246 9.067 1.00 0.00 O ATOM 0 H GLY A 34 -1.514 14.184 5.977 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.220 14.704 8.184 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.841 14.755 8.849 1.00 0.00 H new ATOM 455 N LYS A 35 -1.915 12.188 7.195 1.00 0.00 N ATOM 456 CA LYS A 35 -2.025 10.738 7.152 1.00 0.00 C ATOM 457 C LYS A 35 -0.767 10.106 6.570 1.00 0.00 C ATOM 458 O LYS A 35 0.308 10.706 6.580 1.00 0.00 O ATOM 459 CB LYS A 35 -3.251 10.353 6.320 1.00 0.00 C ATOM 460 CG LYS A 35 -3.302 11.053 4.970 1.00 0.00 C ATOM 461 CD LYS A 35 -4.616 10.803 4.245 1.00 0.00 C ATOM 462 CE LYS A 35 -4.761 9.348 3.829 1.00 0.00 C ATOM 463 NZ LYS A 35 -6.053 9.095 3.133 1.00 0.00 N ATOM 0 H LYS A 35 -2.398 12.664 6.433 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.139 10.363 8.169 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.252 9.274 6.163 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.154 10.594 6.882 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.165 12.125 5.113 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.475 10.706 4.351 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.448 11.081 4.893 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.672 11.441 3.363 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.935 9.074 3.172 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.692 8.710 4.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.113 8.092 2.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -6.842 9.332 3.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.108 9.685 2.278 1.00 0.00 H new ATOM 477 N VAL A 36 -0.917 8.889 6.061 1.00 0.00 N ATOM 478 CA VAL A 36 0.192 8.151 5.466 1.00 0.00 C ATOM 479 C VAL A 36 -0.319 7.248 4.350 1.00 0.00 C ATOM 480 O VAL A 36 -1.364 6.620 4.490 1.00 0.00 O ATOM 481 CB VAL A 36 0.925 7.276 6.507 1.00 0.00 C ATOM 482 CG1 VAL A 36 2.124 6.586 5.879 1.00 0.00 C ATOM 483 CG2 VAL A 36 1.354 8.097 7.712 1.00 0.00 C ATOM 0 H VAL A 36 -1.805 8.388 6.049 1.00 0.00 H new ATOM 0 HA VAL A 36 0.892 8.888 5.072 1.00 0.00 H new ATOM 0 HB VAL A 36 0.227 6.513 6.851 1.00 0.00 H new ATOM 0 HG11 VAL A 36 2.626 5.975 6.629 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.790 5.951 5.058 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.817 7.336 5.499 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.867 7.453 8.427 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.028 8.891 7.390 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.475 8.536 8.185 1.00 0.00 H new ATOM 493 N GLU A 37 0.417 7.186 3.244 1.00 0.00 N ATOM 494 CA GLU A 37 0.015 6.351 2.116 1.00 0.00 C ATOM 495 C GLU A 37 1.221 5.896 1.298 1.00 0.00 C ATOM 496 O GLU A 37 2.072 6.701 0.917 1.00 0.00 O ATOM 497 CB GLU A 37 -0.977 7.102 1.226 1.00 0.00 C ATOM 498 CG GLU A 37 -0.429 8.398 0.656 1.00 0.00 C ATOM 499 CD GLU A 37 -1.475 9.183 -0.110 1.00 0.00 C ATOM 500 OE1 GLU A 37 -2.494 9.570 0.502 1.00 0.00 O ATOM 501 OE2 GLU A 37 -1.277 9.411 -1.322 1.00 0.00 O ATOM 0 H GLU A 37 1.288 7.699 3.105 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.470 5.461 2.517 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.277 6.452 0.404 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.875 7.321 1.803 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.040 9.013 1.468 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.409 8.175 -0.004 1.00 0.00 H new ATOM 508 N TYR A 38 1.277 4.594 1.028 1.00 0.00 N ATOM 509 CA TYR A 38 2.365 4.008 0.249 1.00 0.00 C ATOM 510 C TYR A 38 1.852 3.438 -1.065 1.00 0.00 C ATOM 511 O TYR A 38 0.893 2.665 -1.084 1.00 0.00 O ATOM 512 CB TYR A 38 3.064 2.899 1.038 1.00 0.00 C ATOM 513 CG TYR A 38 3.966 3.401 2.142 1.00 0.00 C ATOM 514 CD1 TYR A 38 3.454 4.105 3.223 1.00 0.00 C ATOM 515 CD2 TYR A 38 5.335 3.168 2.098 1.00 0.00 C ATOM 516 CE1 TYR A 38 4.281 4.561 4.232 1.00 0.00 C ATOM 517 CE2 TYR A 38 6.168 3.622 3.102 1.00 0.00 C ATOM 518 CZ TYR A 38 5.636 4.316 4.167 1.00 0.00 C ATOM 519 OH TYR A 38 6.460 4.765 5.173 1.00 0.00 O ATOM 0 H TYR A 38 0.577 3.921 1.340 1.00 0.00 H new ATOM 0 HA TYR A 38 3.078 4.805 0.038 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.308 2.244 1.471 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.653 2.294 0.349 1.00 0.00 H new ATOM 0 HD1 TYR A 38 2.393 4.299 3.276 1.00 0.00 H new ATOM 0 HD2 TYR A 38 5.755 2.623 1.265 1.00 0.00 H new ATOM 0 HE1 TYR A 38 3.868 5.107 5.067 1.00 0.00 H new ATOM 0 HE2 TYR A 38 7.230 3.434 3.053 1.00 0.00 H new ATOM 0 HH TYR A 38 6.006 4.668 6.036 1.00 0.00 H new ATOM 529 N LEU A 39 2.509 3.804 -2.158 1.00 0.00 N ATOM 530 CA LEU A 39 2.131 3.303 -3.468 1.00 0.00 C ATOM 531 C LEU A 39 2.302 1.791 -3.488 1.00 0.00 C ATOM 532 O LEU A 39 3.250 1.270 -2.905 1.00 0.00 O ATOM 533 CB LEU A 39 2.981 3.974 -4.552 1.00 0.00 C ATOM 534 CG LEU A 39 2.601 3.631 -5.994 1.00 0.00 C ATOM 535 CD1 LEU A 39 1.097 3.638 -6.170 1.00 0.00 C ATOM 536 CD2 LEU A 39 3.245 4.617 -6.954 1.00 0.00 C ATOM 0 H LEU A 39 3.303 4.444 -2.161 1.00 0.00 H new ATOM 0 HA LEU A 39 1.087 3.540 -3.672 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.914 5.054 -4.424 1.00 0.00 H new ATOM 0 HB3 LEU A 39 4.024 3.698 -4.394 1.00 0.00 H new ATOM 0 HG LEU A 39 2.968 2.629 -6.216 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.850 3.392 -7.203 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.649 2.900 -5.504 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.707 4.627 -5.930 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.967 4.363 -7.977 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.901 5.626 -6.725 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.329 4.571 -6.850 1.00 0.00 H new ATOM 548 N LEU A 40 1.369 1.077 -4.113 1.00 0.00 N ATOM 549 CA LEU A 40 1.442 -0.381 -4.131 1.00 0.00 C ATOM 550 C LEU A 40 0.961 -0.983 -5.443 1.00 0.00 C ATOM 551 O LEU A 40 -0.125 -0.668 -5.928 1.00 0.00 O ATOM 552 CB LEU A 40 0.617 -0.942 -2.971 1.00 0.00 C ATOM 553 CG LEU A 40 1.154 -0.585 -1.587 1.00 0.00 C ATOM 554 CD1 LEU A 40 0.191 -0.992 -0.494 1.00 0.00 C ATOM 555 CD2 LEU A 40 2.488 -1.253 -1.363 1.00 0.00 C ATOM 0 H LEU A 40 0.569 1.474 -4.605 1.00 0.00 H new ATOM 0 HA LEU A 40 2.492 -0.655 -4.025 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.406 -0.575 -3.057 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.574 -2.027 -3.062 1.00 0.00 H new ATOM 0 HG LEU A 40 1.273 0.498 -1.547 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.607 -0.722 0.477 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.760 -0.478 -0.637 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.031 -2.069 -0.533 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.864 -0.993 -0.373 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.370 -2.334 -1.434 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.196 -0.915 -2.120 1.00 0.00 H new ATOM 567 N LYS A 41 1.777 -1.881 -5.996 1.00 0.00 N ATOM 568 CA LYS A 41 1.435 -2.564 -7.236 1.00 0.00 C ATOM 569 C LYS A 41 0.541 -3.758 -6.922 1.00 0.00 C ATOM 570 O LYS A 41 0.908 -4.618 -6.121 1.00 0.00 O ATOM 571 CB LYS A 41 2.704 -3.027 -7.956 1.00 0.00 C ATOM 572 CG LYS A 41 2.456 -3.548 -9.364 1.00 0.00 C ATOM 573 CD LYS A 41 1.947 -2.449 -10.287 1.00 0.00 C ATOM 574 CE LYS A 41 2.960 -1.322 -10.429 1.00 0.00 C ATOM 575 NZ LYS A 41 2.458 -0.228 -11.307 1.00 0.00 N ATOM 0 H LYS A 41 2.679 -2.150 -5.602 1.00 0.00 H new ATOM 0 HA LYS A 41 0.902 -1.875 -7.891 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.407 -2.195 -8.005 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.179 -3.811 -7.367 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.380 -3.963 -9.767 1.00 0.00 H new ATOM 0 HG3 LYS A 41 1.730 -4.360 -9.329 1.00 0.00 H new ATOM 0 HD2 LYS A 41 1.730 -2.869 -11.269 1.00 0.00 H new ATOM 0 HD3 LYS A 41 1.011 -2.050 -9.897 1.00 0.00 H new ATOM 0 HE2 LYS A 41 3.193 -0.918 -9.444 1.00 0.00 H new ATOM 0 HE3 LYS A 41 3.889 -1.719 -10.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 3.037 -0.182 -12.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 1.468 -0.416 -11.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 2.519 0.679 -10.801 1.00 0.00 H new ATOM 589 N TRP A 42 -0.637 -3.797 -7.530 1.00 0.00 N ATOM 590 CA TRP A 42 -1.578 -4.882 -7.278 1.00 0.00 C ATOM 591 C TRP A 42 -1.554 -5.916 -8.400 1.00 0.00 C ATOM 592 O TRP A 42 -1.603 -5.574 -9.580 1.00 0.00 O ATOM 593 CB TRP A 42 -2.984 -4.309 -7.093 1.00 0.00 C ATOM 594 CG TRP A 42 -2.989 -3.096 -6.213 1.00 0.00 C ATOM 595 CD1 TRP A 42 -3.001 -1.793 -6.618 1.00 0.00 C ATOM 596 CD2 TRP A 42 -2.934 -3.072 -4.781 1.00 0.00 C ATOM 597 NE1 TRP A 42 -2.975 -0.960 -5.526 1.00 0.00 N ATOM 598 CE2 TRP A 42 -2.932 -1.721 -4.387 1.00 0.00 C ATOM 599 CE3 TRP A 42 -2.894 -4.062 -3.795 1.00 0.00 C ATOM 600 CZ2 TRP A 42 -2.887 -1.335 -3.049 1.00 0.00 C ATOM 601 CZ3 TRP A 42 -2.849 -3.676 -2.468 1.00 0.00 C ATOM 602 CH2 TRP A 42 -2.847 -2.324 -2.105 1.00 0.00 C ATOM 0 H TRP A 42 -0.963 -3.097 -8.196 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.278 -5.394 -6.364 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.401 -4.051 -8.067 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -3.632 -5.072 -6.661 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -3.027 -1.465 -7.647 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.986 0.059 -5.558 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -2.898 -5.108 -4.064 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -2.884 -0.292 -2.767 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -2.815 -4.432 -1.697 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -2.813 -2.057 -1.059 1.00 0.00 H new ATOM 613 N LYS A 43 -1.465 -7.185 -8.011 1.00 0.00 N ATOM 614 CA LYS A 43 -1.420 -8.288 -8.965 1.00 0.00 C ATOM 615 C LYS A 43 -2.733 -8.419 -9.732 1.00 0.00 C ATOM 616 O LYS A 43 -3.811 -8.185 -9.185 1.00 0.00 O ATOM 617 CB LYS A 43 -1.109 -9.599 -8.241 1.00 0.00 C ATOM 618 CG LYS A 43 -1.020 -10.803 -9.166 1.00 0.00 C ATOM 619 CD LYS A 43 -0.745 -12.092 -8.401 1.00 0.00 C ATOM 620 CE LYS A 43 0.660 -12.124 -7.814 1.00 0.00 C ATOM 621 NZ LYS A 43 0.848 -11.117 -6.732 1.00 0.00 N ATOM 0 H LYS A 43 -1.422 -7.476 -7.034 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.629 -8.073 -9.683 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -0.165 -9.493 -7.706 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.881 -9.783 -7.493 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -1.953 -10.903 -9.721 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.229 -10.640 -9.898 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -1.475 -12.199 -7.598 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -0.878 -12.944 -9.068 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.863 -13.119 -7.419 1.00 0.00 H new ATOM 0 HE3 LYS A 43 1.386 -11.941 -8.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.443 -11.522 -5.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.310 -10.271 -7.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -0.078 -10.855 -6.337 1.00 0.00 H new ATOM 635 N GLY A 44 -2.627 -8.804 -11.000 1.00 0.00 N ATOM 636 CA GLY A 44 -3.802 -8.970 -11.834 1.00 0.00 C ATOM 637 C GLY A 44 -4.324 -7.656 -12.381 1.00 0.00 C ATOM 638 O GLY A 44 -4.576 -7.535 -13.579 1.00 0.00 O ATOM 0 H GLY A 44 -1.742 -9.005 -11.466 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -3.562 -9.634 -12.664 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -4.588 -9.455 -11.255 1.00 0.00 H new ATOM 642 N PHE A 45 -4.484 -6.672 -11.504 1.00 0.00 N ATOM 643 CA PHE A 45 -4.977 -5.363 -11.912 1.00 0.00 C ATOM 644 C PHE A 45 -3.900 -4.587 -12.662 1.00 0.00 C ATOM 645 O PHE A 45 -2.726 -4.618 -12.291 1.00 0.00 O ATOM 646 CB PHE A 45 -5.461 -4.562 -10.700 1.00 0.00 C ATOM 647 CG PHE A 45 -6.620 -5.198 -9.982 1.00 0.00 C ATOM 648 CD1 PHE A 45 -6.471 -6.410 -9.327 1.00 0.00 C ATOM 649 CD2 PHE A 45 -7.863 -4.586 -9.972 1.00 0.00 C ATOM 650 CE1 PHE A 45 -7.538 -6.999 -8.674 1.00 0.00 C ATOM 651 CE2 PHE A 45 -8.934 -5.169 -9.320 1.00 0.00 C ATOM 652 CZ PHE A 45 -8.770 -6.377 -8.671 1.00 0.00 C ATOM 0 H PHE A 45 -4.280 -6.756 -10.508 1.00 0.00 H new ATOM 0 HA PHE A 45 -5.821 -5.518 -12.584 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -4.633 -4.441 -10.001 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -5.751 -3.563 -11.027 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -5.509 -6.901 -9.327 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -7.997 -3.642 -10.480 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -7.408 -7.944 -8.167 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -9.897 -4.680 -9.318 1.00 0.00 H new ATOM 0 HZ PHE A 45 -9.605 -6.835 -8.162 1.00 0.00 H new ATOM 662 N SER A 46 -4.311 -3.895 -13.720 1.00 0.00 N ATOM 663 CA SER A 46 -3.389 -3.110 -14.532 1.00 0.00 C ATOM 664 C SER A 46 -2.605 -2.123 -13.673 1.00 0.00 C ATOM 665 O SER A 46 -3.132 -1.572 -12.708 1.00 0.00 O ATOM 666 CB SER A 46 -4.153 -2.357 -15.623 1.00 0.00 C ATOM 667 OG SER A 46 -5.107 -1.474 -15.060 1.00 0.00 O ATOM 0 H SER A 46 -5.280 -3.862 -14.036 1.00 0.00 H new ATOM 0 HA SER A 46 -2.682 -3.797 -14.998 1.00 0.00 H new ATOM 0 HB2 SER A 46 -3.452 -1.795 -16.240 1.00 0.00 H new ATOM 0 HB3 SER A 46 -4.654 -3.069 -16.278 1.00 0.00 H new ATOM 0 HG SER A 46 -5.581 -1.004 -15.777 1.00 0.00 H new ATOM 673 N ASP A 47 -1.343 -1.910 -14.033 1.00 0.00 N ATOM 674 CA ASP A 47 -0.479 -0.991 -13.300 1.00 0.00 C ATOM 675 C ASP A 47 -1.106 0.398 -13.204 1.00 0.00 C ATOM 676 O ASP A 47 -0.893 1.119 -12.230 1.00 0.00 O ATOM 677 CB ASP A 47 0.898 -0.904 -13.964 1.00 0.00 C ATOM 678 CG ASP A 47 0.828 -0.514 -15.431 1.00 0.00 C ATOM 679 OD1 ASP A 47 -0.294 -0.355 -15.956 1.00 0.00 O ATOM 680 OD2 ASP A 47 1.899 -0.373 -16.057 1.00 0.00 O ATOM 0 H ASP A 47 -0.895 -2.363 -14.830 1.00 0.00 H new ATOM 0 HA ASP A 47 -0.359 -1.381 -12.289 1.00 0.00 H new ATOM 0 HB2 ASP A 47 1.507 -0.176 -13.429 1.00 0.00 H new ATOM 0 HB3 ASP A 47 1.400 -1.867 -13.874 1.00 0.00 H new ATOM 685 N GLU A 48 -1.878 0.768 -14.221 1.00 0.00 N ATOM 686 CA GLU A 48 -2.533 2.067 -14.254 1.00 0.00 C ATOM 687 C GLU A 48 -3.442 2.258 -13.042 1.00 0.00 C ATOM 688 O GLU A 48 -3.653 3.382 -12.586 1.00 0.00 O ATOM 689 CB GLU A 48 -3.341 2.210 -15.544 1.00 0.00 C ATOM 690 CG GLU A 48 -2.499 2.099 -16.805 1.00 0.00 C ATOM 691 CD GLU A 48 -3.319 2.262 -18.071 1.00 0.00 C ATOM 692 OE1 GLU A 48 -3.937 3.333 -18.244 1.00 0.00 O ATOM 693 OE2 GLU A 48 -3.341 1.319 -18.889 1.00 0.00 O ATOM 0 H GLU A 48 -2.065 0.183 -15.035 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.763 2.838 -14.223 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.115 1.443 -15.565 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.849 3.175 -15.540 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -1.717 2.858 -16.783 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -2.002 1.129 -16.821 1.00 0.00 H new ATOM 700 N ASP A 49 -3.988 1.155 -12.538 1.00 0.00 N ATOM 701 CA ASP A 49 -4.886 1.196 -11.385 1.00 0.00 C ATOM 702 C ASP A 49 -4.117 1.396 -10.074 1.00 0.00 C ATOM 703 O ASP A 49 -4.426 0.769 -9.061 1.00 0.00 O ATOM 704 CB ASP A 49 -5.711 -0.094 -11.320 1.00 0.00 C ATOM 705 CG ASP A 49 -6.802 -0.033 -10.269 1.00 0.00 C ATOM 706 OD1 ASP A 49 -7.674 0.855 -10.369 1.00 0.00 O ATOM 707 OD2 ASP A 49 -6.786 -0.875 -9.347 1.00 0.00 O ATOM 0 H ASP A 49 -3.825 0.219 -12.910 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.553 2.049 -11.511 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.160 -0.284 -12.295 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.050 -0.934 -11.105 1.00 0.00 H new ATOM 712 N ASN A 50 -3.120 2.277 -10.096 1.00 0.00 N ATOM 713 CA ASN A 50 -2.323 2.562 -8.905 1.00 0.00 C ATOM 714 C ASN A 50 -3.134 3.333 -7.870 1.00 0.00 C ATOM 715 O ASN A 50 -3.941 4.197 -8.216 1.00 0.00 O ATOM 716 CB ASN A 50 -1.068 3.360 -9.272 1.00 0.00 C ATOM 717 CG ASN A 50 0.036 2.496 -9.859 1.00 0.00 C ATOM 718 OD1 ASN A 50 1.011 3.009 -10.407 1.00 0.00 O ATOM 719 ND2 ASN A 50 -0.094 1.181 -9.721 1.00 0.00 N ATOM 0 H ASN A 50 -2.845 2.805 -10.924 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.026 1.606 -8.473 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -1.335 4.136 -9.990 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -0.692 3.865 -8.382 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.631 0.557 -10.076 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -0.918 0.796 -9.260 1.00 0.00 H new ATOM 726 N THR A 51 -2.906 3.024 -6.599 1.00 0.00 N ATOM 727 CA THR A 51 -3.604 3.696 -5.511 1.00 0.00 C ATOM 728 C THR A 51 -2.825 3.571 -4.206 1.00 0.00 C ATOM 729 O THR A 51 -2.547 2.469 -3.732 1.00 0.00 O ATOM 730 CB THR A 51 -5.030 3.140 -5.315 1.00 0.00 C ATOM 731 OG1 THR A 51 -5.666 3.801 -4.215 1.00 0.00 O ATOM 732 CG2 THR A 51 -5.008 1.638 -5.065 1.00 0.00 C ATOM 0 H THR A 51 -2.242 2.311 -6.297 1.00 0.00 H new ATOM 0 HA THR A 51 -3.681 4.748 -5.786 1.00 0.00 H new ATOM 0 HB THR A 51 -5.592 3.327 -6.230 1.00 0.00 H new ATOM 0 HG1 THR A 51 -5.828 3.156 -3.495 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.028 1.277 -4.931 1.00 0.00 H new ATOM 0 HG22 THR A 51 -4.553 1.134 -5.918 1.00 0.00 H new ATOM 0 HG23 THR A 51 -4.427 1.427 -4.167 1.00 0.00 H new ATOM 740 N TRP A 52 -2.470 4.716 -3.637 1.00 0.00 N ATOM 741 CA TRP A 52 -1.717 4.760 -2.395 1.00 0.00 C ATOM 742 C TRP A 52 -2.629 4.474 -1.208 1.00 0.00 C ATOM 743 O TRP A 52 -3.517 5.266 -0.891 1.00 0.00 O ATOM 744 CB TRP A 52 -1.058 6.128 -2.249 1.00 0.00 C ATOM 745 CG TRP A 52 -0.204 6.497 -3.428 1.00 0.00 C ATOM 746 CD1 TRP A 52 -0.589 6.579 -4.738 1.00 0.00 C ATOM 747 CD2 TRP A 52 1.186 6.817 -3.402 1.00 0.00 C ATOM 748 NE1 TRP A 52 0.481 6.931 -5.523 1.00 0.00 N ATOM 749 CE2 TRP A 52 1.581 7.088 -4.725 1.00 0.00 C ATOM 750 CE3 TRP A 52 2.133 6.903 -2.386 1.00 0.00 C ATOM 751 CZ2 TRP A 52 2.887 7.441 -5.052 1.00 0.00 C ATOM 752 CZ3 TRP A 52 3.425 7.250 -2.710 1.00 0.00 C ATOM 753 CH2 TRP A 52 3.794 7.516 -4.033 1.00 0.00 C ATOM 0 H TRP A 52 -2.695 5.633 -4.022 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.943 3.993 -2.417 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -1.831 6.885 -2.116 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -0.446 6.136 -1.347 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -1.589 6.394 -5.102 1.00 0.00 H new ATOM 0 HE1 TRP A 52 0.459 7.055 -6.535 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.859 6.701 -1.361 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 3.173 7.648 -6.073 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 4.167 7.318 -1.929 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.816 7.786 -4.253 1.00 0.00 H new ATOM 764 N GLU A 53 -2.415 3.334 -0.561 1.00 0.00 N ATOM 765 CA GLU A 53 -3.229 2.939 0.582 1.00 0.00 C ATOM 766 C GLU A 53 -2.573 3.340 1.900 1.00 0.00 C ATOM 767 O GLU A 53 -1.348 3.325 2.022 1.00 0.00 O ATOM 768 CB GLU A 53 -3.474 1.430 0.562 1.00 0.00 C ATOM 769 CG GLU A 53 -4.080 0.928 -0.739 1.00 0.00 C ATOM 770 CD GLU A 53 -5.427 1.557 -1.050 1.00 0.00 C ATOM 771 OE1 GLU A 53 -5.944 2.319 -0.204 1.00 0.00 O ATOM 772 OE2 GLU A 53 -5.972 1.278 -2.138 1.00 0.00 O ATOM 0 H GLU A 53 -1.684 2.667 -0.809 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.183 3.461 0.505 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -2.529 0.915 0.735 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.136 1.167 1.387 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.391 1.135 -1.558 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.195 -0.155 -0.686 1.00 0.00 H new ATOM 779 N PRO A 54 -3.385 3.698 2.912 1.00 0.00 N ATOM 780 CA PRO A 54 -2.875 4.094 4.226 1.00 0.00 C ATOM 781 C PRO A 54 -2.008 3.006 4.850 1.00 0.00 C ATOM 782 O PRO A 54 -2.358 1.826 4.819 1.00 0.00 O ATOM 783 CB PRO A 54 -4.139 4.327 5.065 1.00 0.00 C ATOM 784 CG PRO A 54 -5.246 3.677 4.306 1.00 0.00 C ATOM 785 CD PRO A 54 -4.855 3.737 2.860 1.00 0.00 C ATOM 0 HA PRO A 54 -2.236 4.975 4.164 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -4.036 3.892 6.059 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -4.329 5.392 5.201 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -5.386 2.645 4.629 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -6.190 4.195 4.476 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -5.261 2.897 2.297 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -5.218 4.647 2.381 1.00 0.00 H new ATOM 793 N GLU A 55 -0.870 3.413 5.402 1.00 0.00 N ATOM 794 CA GLU A 55 0.064 2.480 6.023 1.00 0.00 C ATOM 795 C GLU A 55 -0.620 1.627 7.088 1.00 0.00 C ATOM 796 O GLU A 55 -0.383 0.422 7.173 1.00 0.00 O ATOM 797 CB GLU A 55 1.240 3.245 6.637 1.00 0.00 C ATOM 798 CG GLU A 55 2.267 2.351 7.312 1.00 0.00 C ATOM 799 CD GLU A 55 3.394 3.137 7.952 1.00 0.00 C ATOM 800 OE1 GLU A 55 4.093 3.873 7.226 1.00 0.00 O ATOM 801 OE2 GLU A 55 3.576 3.017 9.183 1.00 0.00 O ATOM 0 H GLU A 55 -0.571 4.388 5.432 1.00 0.00 H new ATOM 0 HA GLU A 55 0.434 1.810 5.246 1.00 0.00 H new ATOM 0 HB2 GLU A 55 1.733 3.823 5.856 1.00 0.00 H new ATOM 0 HB3 GLU A 55 0.856 3.958 7.367 1.00 0.00 H new ATOM 0 HG2 GLU A 55 1.773 1.747 8.073 1.00 0.00 H new ATOM 0 HG3 GLU A 55 2.682 1.661 6.577 1.00 0.00 H new ATOM 808 N GLU A 56 -1.465 2.256 7.901 1.00 0.00 N ATOM 809 CA GLU A 56 -2.176 1.545 8.960 1.00 0.00 C ATOM 810 C GLU A 56 -2.953 0.360 8.392 1.00 0.00 C ATOM 811 O GLU A 56 -2.939 -0.733 8.959 1.00 0.00 O ATOM 812 CB GLU A 56 -3.123 2.494 9.698 1.00 0.00 C ATOM 813 CG GLU A 56 -4.147 3.165 8.796 1.00 0.00 C ATOM 814 CD GLU A 56 -5.066 4.102 9.555 1.00 0.00 C ATOM 815 OE1 GLU A 56 -4.558 5.066 10.165 1.00 0.00 O ATOM 816 OE2 GLU A 56 -6.293 3.871 9.539 1.00 0.00 O ATOM 0 H GLU A 56 -1.674 3.253 7.847 1.00 0.00 H new ATOM 0 HA GLU A 56 -1.439 1.165 9.667 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -3.647 1.937 10.475 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -2.534 3.263 10.198 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.629 3.723 8.016 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -4.744 2.401 8.298 1.00 0.00 H new ATOM 823 N ASN A 57 -3.620 0.584 7.265 1.00 0.00 N ATOM 824 CA ASN A 57 -4.396 -0.463 6.609 1.00 0.00 C ATOM 825 C ASN A 57 -3.488 -1.571 6.090 1.00 0.00 C ATOM 826 O ASN A 57 -3.845 -2.750 6.132 1.00 0.00 O ATOM 827 CB ASN A 57 -5.207 0.124 5.451 1.00 0.00 C ATOM 828 CG ASN A 57 -6.300 1.063 5.920 1.00 0.00 C ATOM 829 OD1 ASN A 57 -6.047 1.998 6.679 1.00 0.00 O ATOM 830 ND2 ASN A 57 -7.522 0.826 5.458 1.00 0.00 N ATOM 0 H ASN A 57 -3.639 1.484 6.785 1.00 0.00 H new ATOM 0 HA ASN A 57 -5.077 -0.889 7.346 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -4.537 0.660 4.778 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -5.653 -0.688 4.877 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -8.297 1.431 5.731 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -7.686 0.039 4.830 1.00 0.00 H new ATOM 837 N LEU A 58 -2.319 -1.185 5.585 1.00 0.00 N ATOM 838 CA LEU A 58 -1.366 -2.146 5.040 1.00 0.00 C ATOM 839 C LEU A 58 -0.980 -3.193 6.079 1.00 0.00 C ATOM 840 O LEU A 58 -0.587 -2.859 7.197 1.00 0.00 O ATOM 841 CB LEU A 58 -0.106 -1.430 4.544 1.00 0.00 C ATOM 842 CG LEU A 58 -0.350 -0.173 3.706 1.00 0.00 C ATOM 843 CD1 LEU A 58 0.956 0.337 3.118 1.00 0.00 C ATOM 844 CD2 LEU A 58 -1.357 -0.440 2.600 1.00 0.00 C ATOM 0 H LEU A 58 -2.010 -0.214 5.542 1.00 0.00 H new ATOM 0 HA LEU A 58 -1.850 -2.649 4.203 1.00 0.00 H new ATOM 0 HB2 LEU A 58 0.500 -1.158 5.408 1.00 0.00 H new ATOM 0 HB3 LEU A 58 0.481 -2.132 3.952 1.00 0.00 H new ATOM 0 HG LEU A 58 -0.762 0.593 4.363 1.00 0.00 H new ATOM 0 HD11 LEU A 58 0.763 1.231 2.525 1.00 0.00 H new ATOM 0 HD12 LEU A 58 1.648 0.578 3.924 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.394 -0.433 2.482 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.511 0.470 2.021 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -0.980 -1.227 1.946 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.304 -0.756 3.038 1.00 0.00 H new ATOM 856 N ASP A 59 -1.083 -4.459 5.692 1.00 0.00 N ATOM 857 CA ASP A 59 -0.734 -5.565 6.576 1.00 0.00 C ATOM 858 C ASP A 59 0.529 -6.254 6.066 1.00 0.00 C ATOM 859 O ASP A 59 0.570 -7.475 5.913 1.00 0.00 O ATOM 860 CB ASP A 59 -1.891 -6.567 6.657 1.00 0.00 C ATOM 861 CG ASP A 59 -1.660 -7.649 7.696 1.00 0.00 C ATOM 862 OD1 ASP A 59 -0.607 -7.617 8.368 1.00 0.00 O ATOM 863 OD2 ASP A 59 -2.535 -8.529 7.839 1.00 0.00 O ATOM 0 H ASP A 59 -1.407 -4.746 4.768 1.00 0.00 H new ATOM 0 HA ASP A 59 -0.546 -5.174 7.576 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -2.812 -6.034 6.893 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -2.033 -7.031 5.681 1.00 0.00 H new ATOM 868 N CYS A 60 1.554 -5.454 5.791 1.00 0.00 N ATOM 869 CA CYS A 60 2.818 -5.975 5.281 1.00 0.00 C ATOM 870 C CYS A 60 3.984 -5.067 5.674 1.00 0.00 C ATOM 871 O CYS A 60 4.661 -4.504 4.814 1.00 0.00 O ATOM 872 CB CYS A 60 2.752 -6.113 3.758 1.00 0.00 C ATOM 873 SG CYS A 60 2.381 -4.572 2.889 1.00 0.00 S ATOM 0 H CYS A 60 1.534 -4.441 5.913 1.00 0.00 H new ATOM 0 HA CYS A 60 2.986 -6.957 5.724 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.705 -6.499 3.398 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.992 -6.852 3.504 1.00 0.00 H new ATOM 0 HG CYS A 60 3.211 -3.648 3.271 1.00 0.00 H new ATOM 879 N PRO A 61 4.236 -4.914 6.989 1.00 0.00 N ATOM 880 CA PRO A 61 5.328 -4.074 7.492 1.00 0.00 C ATOM 881 C PRO A 61 6.676 -4.468 6.899 1.00 0.00 C ATOM 882 O PRO A 61 7.542 -3.621 6.686 1.00 0.00 O ATOM 883 CB PRO A 61 5.315 -4.311 9.009 1.00 0.00 C ATOM 884 CG PRO A 61 4.478 -5.529 9.216 1.00 0.00 C ATOM 885 CD PRO A 61 3.491 -5.550 8.086 1.00 0.00 C ATOM 0 HA PRO A 61 5.189 -3.028 7.220 1.00 0.00 H new ATOM 0 HB2 PRO A 61 6.325 -4.459 9.392 1.00 0.00 H new ATOM 0 HB3 PRO A 61 4.897 -3.454 9.536 1.00 0.00 H new ATOM 0 HG2 PRO A 61 5.092 -6.429 9.214 1.00 0.00 H new ATOM 0 HG3 PRO A 61 3.968 -5.493 10.179 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.188 -6.566 7.833 1.00 0.00 H new ATOM 0 HD3 PRO A 61 2.584 -4.998 8.332 1.00 0.00 H new ATOM 893 N ASP A 62 6.845 -5.760 6.635 1.00 0.00 N ATOM 894 CA ASP A 62 8.089 -6.269 6.065 1.00 0.00 C ATOM 895 C ASP A 62 8.405 -5.577 4.742 1.00 0.00 C ATOM 896 O ASP A 62 9.545 -5.181 4.498 1.00 0.00 O ATOM 897 CB ASP A 62 8.000 -7.781 5.855 1.00 0.00 C ATOM 898 CG ASP A 62 9.265 -8.353 5.242 1.00 0.00 C ATOM 899 OD1 ASP A 62 10.342 -8.203 5.855 1.00 0.00 O ATOM 900 OD2 ASP A 62 9.176 -8.953 4.150 1.00 0.00 O ATOM 0 H ASP A 62 6.137 -6.474 6.806 1.00 0.00 H new ATOM 0 HA ASP A 62 8.894 -6.055 6.768 1.00 0.00 H new ATOM 0 HB2 ASP A 62 7.810 -8.268 6.812 1.00 0.00 H new ATOM 0 HB3 ASP A 62 7.152 -8.006 5.209 1.00 0.00 H new ATOM 905 N LEU A 63 7.391 -5.430 3.892 1.00 0.00 N ATOM 906 CA LEU A 63 7.575 -4.779 2.600 1.00 0.00 C ATOM 907 C LEU A 63 7.973 -3.323 2.789 1.00 0.00 C ATOM 908 O LEU A 63 8.863 -2.820 2.104 1.00 0.00 O ATOM 909 CB LEU A 63 6.299 -4.858 1.762 1.00 0.00 C ATOM 910 CG LEU A 63 5.773 -6.269 1.491 1.00 0.00 C ATOM 911 CD1 LEU A 63 4.594 -6.208 0.537 1.00 0.00 C ATOM 912 CD2 LEU A 63 6.868 -7.162 0.925 1.00 0.00 C ATOM 0 H LEU A 63 6.440 -5.751 4.074 1.00 0.00 H new ATOM 0 HA LEU A 63 8.373 -5.303 2.073 1.00 0.00 H new ATOM 0 HB2 LEU A 63 5.518 -4.289 2.267 1.00 0.00 H new ATOM 0 HB3 LEU A 63 6.483 -4.368 0.806 1.00 0.00 H new ATOM 0 HG LEU A 63 5.444 -6.700 2.436 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.225 -7.216 0.349 1.00 0.00 H new ATOM 0 HD12 LEU A 63 3.799 -5.608 0.979 1.00 0.00 H new ATOM 0 HD13 LEU A 63 4.910 -5.756 -0.403 1.00 0.00 H new ATOM 0 HD21 LEU A 63 6.466 -8.159 0.742 1.00 0.00 H new ATOM 0 HD22 LEU A 63 7.234 -6.740 -0.011 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.689 -7.227 1.639 1.00 0.00 H new ATOM 924 N ILE A 64 7.309 -2.651 3.726 1.00 0.00 N ATOM 925 CA ILE A 64 7.603 -1.253 4.006 1.00 0.00 C ATOM 926 C ILE A 64 9.081 -1.082 4.324 1.00 0.00 C ATOM 927 O ILE A 64 9.776 -0.297 3.684 1.00 0.00 O ATOM 928 CB ILE A 64 6.764 -0.723 5.188 1.00 0.00 C ATOM 929 CG1 ILE A 64 5.267 -0.874 4.895 1.00 0.00 C ATOM 930 CG2 ILE A 64 7.110 0.732 5.478 1.00 0.00 C ATOM 931 CD1 ILE A 64 4.790 -0.068 3.704 1.00 0.00 C ATOM 0 H ILE A 64 6.568 -3.052 4.301 1.00 0.00 H new ATOM 0 HA ILE A 64 7.346 -0.679 3.116 1.00 0.00 H new ATOM 0 HB ILE A 64 7.001 -1.315 6.072 1.00 0.00 H new ATOM 0 HG12 ILE A 64 5.045 -1.927 4.721 1.00 0.00 H new ATOM 0 HG13 ILE A 64 4.702 -0.571 5.776 1.00 0.00 H new ATOM 0 HG21 ILE A 64 6.509 1.089 6.314 1.00 0.00 H new ATOM 0 HG22 ILE A 64 8.167 0.811 5.731 1.00 0.00 H new ATOM 0 HG23 ILE A 64 6.902 1.338 4.596 1.00 0.00 H new ATOM 0 HD11 ILE A 64 3.721 -0.228 3.561 1.00 0.00 H new ATOM 0 HD12 ILE A 64 4.978 0.991 3.882 1.00 0.00 H new ATOM 0 HD13 ILE A 64 5.327 -0.387 2.811 1.00 0.00 H new ATOM 943 N ALA A 65 9.558 -1.841 5.305 1.00 0.00 N ATOM 944 CA ALA A 65 10.960 -1.789 5.699 1.00 0.00 C ATOM 945 C ALA A 65 11.863 -2.042 4.499 1.00 0.00 C ATOM 946 O ALA A 65 12.930 -1.444 4.373 1.00 0.00 O ATOM 947 CB ALA A 65 11.237 -2.809 6.795 1.00 0.00 C ATOM 0 H ALA A 65 8.993 -2.500 5.842 1.00 0.00 H new ATOM 0 HA ALA A 65 11.174 -0.793 6.086 1.00 0.00 H new ATOM 0 HB1 ALA A 65 12.288 -2.760 7.080 1.00 0.00 H new ATOM 0 HB2 ALA A 65 10.615 -2.589 7.662 1.00 0.00 H new ATOM 0 HB3 ALA A 65 11.007 -3.809 6.428 1.00 0.00 H new ATOM 953 N GLU A 66 11.419 -2.934 3.619 1.00 0.00 N ATOM 954 CA GLU A 66 12.169 -3.282 2.419 1.00 0.00 C ATOM 955 C GLU A 66 12.407 -2.056 1.538 1.00 0.00 C ATOM 956 O GLU A 66 13.456 -1.928 0.908 1.00 0.00 O ATOM 957 CB GLU A 66 11.418 -4.369 1.632 1.00 0.00 C ATOM 958 CG GLU A 66 12.159 -4.872 0.399 1.00 0.00 C ATOM 959 CD GLU A 66 12.016 -3.954 -0.802 1.00 0.00 C ATOM 960 OE1 GLU A 66 11.210 -3.003 -0.735 1.00 0.00 O ATOM 961 OE2 GLU A 66 12.699 -4.201 -1.819 1.00 0.00 O ATOM 0 H GLU A 66 10.535 -3.433 3.717 1.00 0.00 H new ATOM 0 HA GLU A 66 13.143 -3.666 2.723 1.00 0.00 H new ATOM 0 HB2 GLU A 66 11.224 -5.212 2.294 1.00 0.00 H new ATOM 0 HB3 GLU A 66 10.449 -3.975 1.324 1.00 0.00 H new ATOM 0 HG2 GLU A 66 13.216 -4.983 0.639 1.00 0.00 H new ATOM 0 HG3 GLU A 66 11.786 -5.862 0.138 1.00 0.00 H new ATOM 968 N PHE A 67 11.419 -1.167 1.488 1.00 0.00 N ATOM 969 CA PHE A 67 11.508 0.038 0.670 1.00 0.00 C ATOM 970 C PHE A 67 12.513 1.043 1.234 1.00 0.00 C ATOM 971 O PHE A 67 13.395 1.514 0.516 1.00 0.00 O ATOM 972 CB PHE A 67 10.122 0.676 0.544 1.00 0.00 C ATOM 973 CG PHE A 67 10.121 2.052 -0.056 1.00 0.00 C ATOM 974 CD1 PHE A 67 10.594 2.269 -1.340 1.00 0.00 C ATOM 975 CD2 PHE A 67 9.642 3.129 0.669 1.00 0.00 C ATOM 976 CE1 PHE A 67 10.587 3.538 -1.888 1.00 0.00 C ATOM 977 CE2 PHE A 67 9.633 4.398 0.130 1.00 0.00 C ATOM 978 CZ PHE A 67 10.106 4.605 -1.152 1.00 0.00 C ATOM 0 H PHE A 67 10.545 -1.259 2.006 1.00 0.00 H new ATOM 0 HA PHE A 67 11.868 -0.251 -0.317 1.00 0.00 H new ATOM 0 HB2 PHE A 67 9.492 0.028 -0.065 1.00 0.00 H new ATOM 0 HB3 PHE A 67 9.667 0.725 1.533 1.00 0.00 H new ATOM 0 HD1 PHE A 67 10.972 1.439 -1.918 1.00 0.00 H new ATOM 0 HD2 PHE A 67 9.270 2.973 1.671 1.00 0.00 H new ATOM 0 HE1 PHE A 67 10.957 3.696 -2.890 1.00 0.00 H new ATOM 0 HE2 PHE A 67 9.257 5.229 0.709 1.00 0.00 H new ATOM 0 HZ PHE A 67 10.100 5.598 -1.578 1.00 0.00 H new ATOM 988 N LEU A 68 12.370 1.382 2.513 1.00 0.00 N ATOM 989 CA LEU A 68 13.256 2.338 3.151 1.00 0.00 C ATOM 990 C LEU A 68 14.634 1.738 3.402 1.00 0.00 C ATOM 991 O LEU A 68 15.599 2.460 3.635 1.00 0.00 O ATOM 992 CB LEU A 68 12.641 2.817 4.466 1.00 0.00 C ATOM 993 CG LEU A 68 11.267 3.479 4.338 1.00 0.00 C ATOM 994 CD1 LEU A 68 11.289 4.568 3.281 1.00 0.00 C ATOM 995 CD2 LEU A 68 10.185 2.459 4.025 1.00 0.00 C ATOM 0 H LEU A 68 11.646 1.005 3.125 1.00 0.00 H new ATOM 0 HA LEU A 68 13.381 3.187 2.479 1.00 0.00 H new ATOM 0 HB2 LEU A 68 12.555 1.965 5.140 1.00 0.00 H new ATOM 0 HB3 LEU A 68 13.326 3.525 4.933 1.00 0.00 H new ATOM 0 HG LEU A 68 11.032 3.933 5.301 1.00 0.00 H new ATOM 0 HD11 LEU A 68 10.302 5.024 3.208 1.00 0.00 H new ATOM 0 HD12 LEU A 68 12.020 5.328 3.557 1.00 0.00 H new ATOM 0 HD13 LEU A 68 11.561 4.135 2.318 1.00 0.00 H new ATOM 0 HD21 LEU A 68 9.223 2.964 3.941 1.00 0.00 H new ATOM 0 HD22 LEU A 68 10.417 1.960 3.084 1.00 0.00 H new ATOM 0 HD23 LEU A 68 10.139 1.720 4.825 1.00 0.00 H new ATOM 1007 N GLN A 69 14.710 0.416 3.364 1.00 0.00 N ATOM 1008 CA GLN A 69 15.965 -0.288 3.599 1.00 0.00 C ATOM 1009 C GLN A 69 17.038 0.133 2.596 1.00 0.00 C ATOM 1010 O GLN A 69 18.214 0.240 2.942 1.00 0.00 O ATOM 1011 CB GLN A 69 15.740 -1.796 3.517 1.00 0.00 C ATOM 1012 CG GLN A 69 16.962 -2.608 3.892 1.00 0.00 C ATOM 1013 CD GLN A 69 16.716 -4.102 3.821 1.00 0.00 C ATOM 1014 OE1 GLN A 69 16.390 -4.640 2.763 1.00 0.00 O ATOM 1015 NE2 GLN A 69 16.872 -4.781 4.952 1.00 0.00 N ATOM 0 H GLN A 69 13.915 -0.194 3.172 1.00 0.00 H new ATOM 0 HA GLN A 69 16.315 -0.025 4.597 1.00 0.00 H new ATOM 0 HB2 GLN A 69 14.915 -2.069 4.175 1.00 0.00 H new ATOM 0 HB3 GLN A 69 15.437 -2.056 2.503 1.00 0.00 H new ATOM 0 HG2 GLN A 69 17.785 -2.347 3.226 1.00 0.00 H new ATOM 0 HG3 GLN A 69 17.273 -2.343 4.902 1.00 0.00 H new ATOM 0 HE21 GLN A 69 17.143 -4.294 5.806 1.00 0.00 H new ATOM 0 HE22 GLN A 69 16.721 -5.790 4.966 1.00 0.00 H new ATOM 1024 N SER A 70 16.632 0.358 1.353 1.00 0.00 N ATOM 1025 CA SER A 70 17.567 0.760 0.308 1.00 0.00 C ATOM 1026 C SER A 70 17.880 2.253 0.388 1.00 0.00 C ATOM 1027 O SER A 70 19.036 2.664 0.282 1.00 0.00 O ATOM 1028 CB SER A 70 16.996 0.415 -1.069 1.00 0.00 C ATOM 1029 OG SER A 70 15.713 0.989 -1.246 1.00 0.00 O ATOM 0 H SER A 70 15.664 0.269 1.043 1.00 0.00 H new ATOM 0 HA SER A 70 18.497 0.212 0.459 1.00 0.00 H new ATOM 0 HB2 SER A 70 17.670 0.775 -1.846 1.00 0.00 H new ATOM 0 HB3 SER A 70 16.932 -0.668 -1.179 1.00 0.00 H new ATOM 0 HG SER A 70 15.781 1.765 -1.840 1.00 0.00 H new ATOM 1035 N GLN A 71 16.839 3.058 0.568 1.00 0.00 N ATOM 1036 CA GLN A 71 16.986 4.510 0.654 1.00 0.00 C ATOM 1037 C GLN A 71 17.693 4.946 1.934 1.00 0.00 C ATOM 1038 O GLN A 71 18.282 6.027 1.978 1.00 0.00 O ATOM 1039 CB GLN A 71 15.617 5.187 0.566 1.00 0.00 C ATOM 1040 CG GLN A 71 15.076 5.321 -0.852 1.00 0.00 C ATOM 1041 CD GLN A 71 15.031 4.004 -1.603 1.00 0.00 C ATOM 1042 OE1 GLN A 71 16.067 3.430 -1.938 1.00 0.00 O ATOM 1043 NE2 GLN A 71 13.824 3.519 -1.872 1.00 0.00 N ATOM 0 H GLN A 71 15.878 2.729 0.658 1.00 0.00 H new ATOM 0 HA GLN A 71 17.606 4.819 -0.188 1.00 0.00 H new ATOM 0 HB2 GLN A 71 14.904 4.618 1.163 1.00 0.00 H new ATOM 0 HB3 GLN A 71 15.686 6.179 1.012 1.00 0.00 H new ATOM 0 HG2 GLN A 71 14.072 5.743 -0.812 1.00 0.00 H new ATOM 0 HG3 GLN A 71 15.696 6.026 -1.405 1.00 0.00 H new ATOM 0 HE21 GLN A 71 12.992 4.029 -1.575 1.00 0.00 H new ATOM 0 HE22 GLN A 71 13.729 2.637 -2.375 1.00 0.00 H new ATOM 1270 N GLN B 5 2.986 -11.339 2.509 1.00 0.00 N ATOM 1271 CA GLN B 5 2.602 -9.948 2.730 1.00 0.00 C ATOM 1272 C GLN B 5 1.355 -9.571 1.932 1.00 0.00 C ATOM 1273 O GLN B 5 1.216 -9.934 0.764 1.00 0.00 O ATOM 1274 CB GLN B 5 3.756 -9.016 2.360 1.00 0.00 C ATOM 1275 CG GLN B 5 4.908 -9.043 3.354 1.00 0.00 C ATOM 1276 CD GLN B 5 5.523 -10.420 3.505 1.00 0.00 C ATOM 1277 OE1 GLN B 5 6.024 -10.999 2.542 1.00 0.00 O ATOM 1278 NE2 GLN B 5 5.489 -10.952 4.722 1.00 0.00 N ATOM 0 HA GLN B 5 2.369 -9.836 3.789 1.00 0.00 H new ATOM 0 HB2 GLN B 5 4.132 -9.291 1.375 1.00 0.00 H new ATOM 0 HB3 GLN B 5 3.378 -7.997 2.284 1.00 0.00 H new ATOM 0 HG2 GLN B 5 5.676 -8.341 3.031 1.00 0.00 H new ATOM 0 HG3 GLN B 5 4.551 -8.701 4.326 1.00 0.00 H new ATOM 0 HE21 GLN B 5 5.063 -10.436 5.492 1.00 0.00 H new ATOM 0 HE22 GLN B 5 5.889 -11.876 4.886 1.00 0.00 H new ATOM 1287 N THR B 6 0.453 -8.837 2.581 1.00 0.00 N ATOM 1288 CA THR B 6 -0.791 -8.396 1.957 1.00 0.00 C ATOM 1289 C THR B 6 -1.251 -7.069 2.551 1.00 0.00 C ATOM 1290 O THR B 6 -1.081 -6.826 3.744 1.00 0.00 O ATOM 1291 CB THR B 6 -1.921 -9.430 2.142 1.00 0.00 C ATOM 1292 OG1 THR B 6 -2.139 -9.672 3.536 1.00 0.00 O ATOM 1293 CG2 THR B 6 -1.593 -10.739 1.443 1.00 0.00 C ATOM 0 H THR B 6 0.564 -8.533 3.548 1.00 0.00 H new ATOM 0 HA THR B 6 -0.584 -8.280 0.893 1.00 0.00 H new ATOM 0 HB THR B 6 -2.826 -9.020 1.694 1.00 0.00 H new ATOM 0 HG1 THR B 6 -2.715 -10.457 3.646 1.00 0.00 H new ATOM 0 HG21 THR B 6 -2.409 -11.446 1.593 1.00 0.00 H new ATOM 0 HG22 THR B 6 -1.460 -10.559 0.376 1.00 0.00 H new ATOM 0 HG23 THR B 6 -0.674 -11.153 1.858 1.00 0.00 H new ATOM 1301 N ALA B 7 -1.834 -6.213 1.717 1.00 0.00 N ATOM 1302 CA ALA B 7 -2.315 -4.914 2.175 1.00 0.00 C ATOM 1303 C ALA B 7 -3.686 -4.599 1.592 1.00 0.00 C ATOM 1304 O ALA B 7 -3.886 -4.664 0.378 1.00 0.00 O ATOM 1305 CB ALA B 7 -1.321 -3.822 1.803 1.00 0.00 C ATOM 0 H ALA B 7 -1.984 -6.394 0.725 1.00 0.00 H new ATOM 0 HA ALA B 7 -2.410 -4.953 3.260 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -1.692 -2.858 2.151 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -0.359 -4.031 2.271 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -1.199 -3.795 0.720 1.00 0.00 H new ATOM 1311 N ARG B 8 -4.628 -4.251 2.464 1.00 0.00 N ATOM 1312 CA ARG B 8 -5.980 -3.919 2.034 1.00 0.00 C ATOM 1313 C ARG B 8 -5.975 -2.632 1.219 1.00 0.00 C ATOM 1314 O ARG B 8 -5.568 -1.579 1.711 1.00 0.00 O ATOM 1315 CB ARG B 8 -6.898 -3.767 3.249 1.00 0.00 C ATOM 1316 CG ARG B 8 -6.938 -4.999 4.141 1.00 0.00 C ATOM 1317 CD ARG B 8 -7.855 -4.793 5.336 1.00 0.00 C ATOM 1318 NE ARG B 8 -7.834 -5.930 6.256 1.00 0.00 N ATOM 1319 CZ ARG B 8 -8.243 -7.156 5.934 1.00 0.00 C ATOM 1320 NH1 ARG B 8 -8.718 -7.407 4.722 1.00 0.00 N ATOM 1321 NH2 ARG B 8 -8.181 -8.132 6.831 1.00 0.00 N ATOM 0 H ARG B 8 -4.479 -4.192 3.471 1.00 0.00 H new ATOM 0 HA ARG B 8 -6.355 -4.729 1.408 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -6.567 -2.912 3.839 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -7.908 -3.545 2.905 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -7.280 -5.857 3.563 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -5.931 -5.230 4.489 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -7.555 -3.891 5.870 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -8.874 -4.631 4.985 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.485 -5.775 7.202 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -8.772 -6.659 4.030 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -9.030 -8.348 4.481 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -7.820 -7.943 7.766 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -8.494 -9.071 6.585 1.00 0.00 H new