USER MOD reduce.3.24.130724 H: found=0, std=0, add=618, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 616 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 THR OG1 : rot 109:sc= 1.17 USER MOD Set 1.2: A 73 SER OG : rot -179:sc= 0.749 USER MOD Set 2.1: A 53 MET CE :methyl 150:sc= -0.0963 (180deg=-0.373) USER MOD Set 2.2: A 69 SER OG : rot 94:sc= 0.286 USER MOD Set 3.1: A 30 CYS SG : rot -172:sc= -0.148 USER MOD Set 3.2: A 93 CYS SG : rot -160:sc= -2.15 USER MOD Set 4.1: A 25 ASN :FLIP amide:sc= -0.97 F(o=-2.1!,f=-0.97) USER MOD Set 4.2: A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -1.91 K(o=-1.9,f=-5.2!) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot -140:sc= -0.303 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot -47:sc= 0.00839 USER MOD Single : A 29 TYR OH : rot 158:sc= -0.612 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.162 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 MET CE :methyl 166:sc= -0.85 (180deg=-1.45) USER MOD Single : A 44 GLN : amide:sc= -0.0125 X(o=-0.012,f=-0.21) USER MOD Single : A 45 THR OG1 : rot 81:sc= 0.141 USER MOD Single : A 47 SER OG : rot 180:sc= -0.443 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot -78:sc= 0.0692 USER MOD Single : A 64 SER OG : rot -120:sc= -0.549 USER MOD Single : A 71 HIS : no HE2:sc= -0.0532 X(o=-0.053,f=-0.39) USER MOD Single : A 76 HIS : no HD1:sc= -0.0406 X(o=-0.041,f=-0.24) USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 82 ASN : amide:sc= -0.842 K(o=-0.84,f=-4.5!) USER MOD Single : A 84 THR OG1 : rot -70:sc= 1.02 USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD Single : A 89 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 94 TYR OH : rot 26:sc= -1.57 USER MOD ----------------------------------------------------------------- ATOM 176 N PHE A 14 -12.165 1.965 12.067 1.00 0.00 N ATOM 177 CA PHE A 14 -12.105 3.287 11.454 1.00 0.00 C ATOM 178 C PHE A 14 -12.044 4.378 12.519 1.00 0.00 C ATOM 179 O PHE A 14 -11.297 5.348 12.386 1.00 0.00 O ATOM 180 CB PHE A 14 -13.320 3.508 10.550 1.00 0.00 C ATOM 181 CG PHE A 14 -13.476 4.931 10.092 1.00 0.00 C ATOM 182 CD1 PHE A 14 -14.080 5.873 10.909 1.00 0.00 C ATOM 183 CD2 PHE A 14 -13.019 5.325 8.846 1.00 0.00 C ATOM 184 CE1 PHE A 14 -14.224 7.182 10.492 1.00 0.00 C ATOM 185 CE2 PHE A 14 -13.160 6.633 8.423 1.00 0.00 C ATOM 186 CZ PHE A 14 -13.764 7.562 9.247 1.00 0.00 C ATOM 0 HA PHE A 14 -11.198 3.341 10.852 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -13.236 2.861 9.677 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -14.220 3.206 11.085 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -14.442 5.580 11.883 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -12.547 4.602 8.197 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -14.696 7.907 11.139 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -12.798 6.928 7.449 1.00 0.00 H new ATOM 0 HZ PHE A 14 -13.876 8.584 8.918 1.00 0.00 H new ATOM 196 N GLU A 15 -12.835 4.212 13.574 1.00 0.00 N ATOM 197 CA GLU A 15 -12.872 5.184 14.661 1.00 0.00 C ATOM 198 C GLU A 15 -11.513 5.281 15.350 1.00 0.00 C ATOM 199 O GLU A 15 -11.151 6.327 15.887 1.00 0.00 O ATOM 200 CB GLU A 15 -13.946 4.802 15.680 1.00 0.00 C ATOM 201 CG GLU A 15 -15.352 5.193 15.258 1.00 0.00 C ATOM 202 CD GLU A 15 -16.418 4.616 16.170 1.00 0.00 C ATOM 203 OE1 GLU A 15 -16.132 4.433 17.373 1.00 0.00 O ATOM 204 OE2 GLU A 15 -17.535 4.346 15.683 1.00 0.00 O ATOM 0 H GLU A 15 -13.458 3.414 13.699 1.00 0.00 H new ATOM 0 HA GLU A 15 -13.115 6.158 14.236 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -13.912 3.725 15.845 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -13.716 5.278 16.633 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -15.436 6.280 15.250 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -15.529 4.852 14.238 1.00 0.00 H new ATOM 211 N ASP A 16 -10.766 4.182 15.329 1.00 0.00 N ATOM 212 CA ASP A 16 -9.448 4.142 15.951 1.00 0.00 C ATOM 213 C ASP A 16 -8.380 4.660 14.992 1.00 0.00 C ATOM 214 O ASP A 16 -7.417 5.305 15.410 1.00 0.00 O ATOM 215 CB ASP A 16 -9.110 2.716 16.389 1.00 0.00 C ATOM 216 CG ASP A 16 -8.425 2.673 17.740 1.00 0.00 C ATOM 217 OD1 ASP A 16 -9.128 2.781 18.767 1.00 0.00 O ATOM 218 OD2 ASP A 16 -7.185 2.529 17.772 1.00 0.00 O ATOM 0 H ASP A 16 -11.051 3.308 14.888 1.00 0.00 H new ATOM 0 HA ASP A 16 -9.467 4.788 16.829 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -10.025 2.125 16.430 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -8.464 2.253 15.643 1.00 0.00 H new ATOM 223 N VAL A 17 -8.555 4.372 13.707 1.00 0.00 N ATOM 224 CA VAL A 17 -7.607 4.808 12.689 1.00 0.00 C ATOM 225 C VAL A 17 -7.667 6.319 12.493 1.00 0.00 C ATOM 226 O VAL A 17 -6.637 6.979 12.351 1.00 0.00 O ATOM 227 CB VAL A 17 -7.873 4.115 11.340 1.00 0.00 C ATOM 228 CG1 VAL A 17 -6.996 4.714 10.250 1.00 0.00 C ATOM 229 CG2 VAL A 17 -7.645 2.616 11.457 1.00 0.00 C ATOM 0 H VAL A 17 -9.345 3.838 13.346 1.00 0.00 H new ATOM 0 HA VAL A 17 -6.614 4.530 13.042 1.00 0.00 H new ATOM 0 HB VAL A 17 -8.915 4.280 11.066 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -7.198 4.212 9.304 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.215 5.777 10.150 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.947 4.583 10.514 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -7.838 2.142 10.494 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -6.614 2.427 11.754 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -8.320 2.203 12.206 1.00 0.00 H new ATOM 239 N VAL A 18 -8.880 6.862 12.488 1.00 0.00 N ATOM 240 CA VAL A 18 -9.076 8.296 12.311 1.00 0.00 C ATOM 241 C VAL A 18 -8.793 9.052 13.605 1.00 0.00 C ATOM 242 O VAL A 18 -9.621 9.833 14.071 1.00 0.00 O ATOM 243 CB VAL A 18 -10.509 8.614 11.845 1.00 0.00 C ATOM 244 CG1 VAL A 18 -10.744 8.081 10.440 1.00 0.00 C ATOM 245 CG2 VAL A 18 -11.526 8.038 12.820 1.00 0.00 C ATOM 0 H VAL A 18 -9.742 6.330 12.605 1.00 0.00 H new ATOM 0 HA VAL A 18 -8.373 8.620 11.543 1.00 0.00 H new ATOM 0 HB VAL A 18 -10.634 9.697 11.823 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -11.762 8.315 10.128 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -10.037 8.545 9.752 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -10.601 7.000 10.432 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -12.533 8.272 12.476 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -11.404 6.956 12.876 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -11.370 8.473 13.807 1.00 0.00 H new ATOM 255 N ASN A 19 -7.619 8.814 14.179 1.00 0.00 N ATOM 256 CA ASN A 19 -7.227 9.473 15.419 1.00 0.00 C ATOM 257 C ASN A 19 -5.786 9.133 15.785 1.00 0.00 C ATOM 258 O ASN A 19 -5.067 9.957 16.349 1.00 0.00 O ATOM 259 CB ASN A 19 -8.164 9.063 16.557 1.00 0.00 C ATOM 260 CG ASN A 19 -9.240 10.100 16.822 1.00 0.00 C ATOM 261 OD1 ASN A 19 -9.313 11.122 16.141 1.00 0.00 O ATOM 262 ND2 ASN A 19 -10.081 9.838 17.815 1.00 0.00 N ATOM 0 H ASN A 19 -6.922 8.170 13.805 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.300 10.550 15.267 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.634 8.110 16.312 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.582 8.907 17.465 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.826 10.497 18.040 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.982 8.977 18.353 1.00 0.00 H new ATOM 269 N GLN A 20 -5.371 7.913 15.458 1.00 0.00 N ATOM 270 CA GLN A 20 -4.015 7.463 15.751 1.00 0.00 C ATOM 271 C GLN A 20 -3.004 8.574 15.487 1.00 0.00 C ATOM 272 O GLN A 20 -2.104 8.812 16.293 1.00 0.00 O ATOM 273 CB GLN A 20 -3.671 6.232 14.912 1.00 0.00 C ATOM 274 CG GLN A 20 -4.121 4.923 15.538 1.00 0.00 C ATOM 275 CD GLN A 20 -3.113 3.806 15.346 1.00 0.00 C ATOM 276 OE1 GLN A 20 -2.318 3.512 16.238 1.00 0.00 O ATOM 277 NE2 GLN A 20 -3.142 3.177 14.176 1.00 0.00 N ATOM 0 H GLN A 20 -5.954 7.219 14.990 1.00 0.00 H new ATOM 0 HA GLN A 20 -3.967 7.198 16.807 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.132 6.332 13.929 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.593 6.199 14.756 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.291 5.074 16.604 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -5.075 4.625 15.102 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.819 3.454 13.465 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.488 2.417 13.989 1.00 0.00 H new ATOM 286 N SER A 21 -3.157 9.250 14.353 1.00 0.00 N ATOM 287 CA SER A 21 -2.255 10.332 13.980 1.00 0.00 C ATOM 288 C SER A 21 -2.972 11.678 14.027 1.00 0.00 C ATOM 289 O SER A 21 -4.176 11.743 14.271 1.00 0.00 O ATOM 290 CB SER A 21 -1.686 10.092 12.580 1.00 0.00 C ATOM 291 OG SER A 21 -0.466 9.375 12.640 1.00 0.00 O ATOM 0 H SER A 21 -3.898 9.067 13.676 1.00 0.00 H new ATOM 0 HA SER A 21 -1.435 10.352 14.698 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.408 9.537 11.981 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.525 11.048 12.081 1.00 0.00 H new ATOM 0 HG SER A 21 0.161 9.740 11.981 1.00 0.00 H new ATOM 297 N SER A 22 -2.222 12.750 13.789 1.00 0.00 N ATOM 298 CA SER A 22 -2.784 14.095 13.808 1.00 0.00 C ATOM 299 C SER A 22 -3.788 14.279 12.673 1.00 0.00 C ATOM 300 O SER A 22 -3.675 13.677 11.606 1.00 0.00 O ATOM 301 CB SER A 22 -1.670 15.137 13.693 1.00 0.00 C ATOM 302 OG SER A 22 -1.132 15.450 14.966 1.00 0.00 O ATOM 0 H SER A 22 -1.224 12.713 13.581 1.00 0.00 H new ATOM 0 HA SER A 22 -3.304 14.233 14.756 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.880 14.760 13.044 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.061 16.042 13.227 1.00 0.00 H new ATOM 0 HG SER A 22 -0.421 16.117 14.866 1.00 0.00 H new ATOM 308 N PRO A 23 -4.794 15.134 12.908 1.00 0.00 N ATOM 309 CA PRO A 23 -5.838 15.420 11.919 1.00 0.00 C ATOM 310 C PRO A 23 -5.309 16.217 10.732 1.00 0.00 C ATOM 311 O PRO A 23 -5.722 16.002 9.592 1.00 0.00 O ATOM 312 CB PRO A 23 -6.858 16.246 12.707 1.00 0.00 C ATOM 313 CG PRO A 23 -6.068 16.875 13.803 1.00 0.00 C ATOM 314 CD PRO A 23 -4.992 15.887 14.158 1.00 0.00 C ATOM 0 HA PRO A 23 -6.251 14.508 11.487 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -7.330 16.999 12.076 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -7.655 15.617 13.104 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.637 17.822 13.479 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.699 17.091 14.665 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.077 16.387 14.475 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.299 15.235 14.976 1.00 0.00 H new ATOM 322 N LYS A 24 -4.392 17.139 11.006 1.00 0.00 N ATOM 323 CA LYS A 24 -3.804 17.968 9.961 1.00 0.00 C ATOM 324 C LYS A 24 -2.736 17.197 9.190 1.00 0.00 C ATOM 325 O LYS A 24 -2.242 17.661 8.164 1.00 0.00 O ATOM 326 CB LYS A 24 -3.194 19.234 10.568 1.00 0.00 C ATOM 327 CG LYS A 24 -2.402 18.978 11.839 1.00 0.00 C ATOM 328 CD LYS A 24 -1.062 19.693 11.814 1.00 0.00 C ATOM 329 CE LYS A 24 0.062 18.753 11.404 1.00 0.00 C ATOM 330 NZ LYS A 24 1.395 19.268 11.824 1.00 0.00 N ATOM 0 H LYS A 24 -4.040 17.331 11.944 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.596 18.249 9.267 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.541 19.702 9.831 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.992 19.944 10.784 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.978 19.313 12.702 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.242 17.907 11.959 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.108 20.532 11.119 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.851 20.107 12.800 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.105 17.772 11.848 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.048 18.620 10.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.135 18.600 11.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.565 20.193 11.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.417 19.371 12.859 1.00 0.00 H new ATOM 344 N ASN A 25 -2.388 16.016 9.691 1.00 0.00 N ATOM 345 CA ASN A 25 -1.381 15.180 9.049 1.00 0.00 C ATOM 346 C ASN A 25 -1.990 13.866 8.567 1.00 0.00 C ATOM 347 O ASN A 25 -2.106 12.908 9.331 1.00 0.00 O ATOM 348 CB ASN A 25 -0.230 14.897 10.017 1.00 0.00 C ATOM 349 CG ASN A 25 0.527 13.632 9.661 1.00 0.00 C ATOM 350 OD1 ASN A 25 0.129 12.515 10.258 1.00 0.00 O flip ATOM 351 ND2 ASN A 25 1.460 13.660 8.856 1.00 0.00 N flip ATOM 0 H ASN A 25 -2.789 15.617 10.540 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.995 15.720 8.184 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.459 15.742 10.015 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.624 14.809 11.030 1.00 0.00 H new ATOM 0 HD21 ASN A 25 1.732 14.542 8.421 1.00 0.00 H new ATOM 0 HD22 ASN A 25 1.960 12.802 8.625 1.00 0.00 H new ATOM 358 N CYS A 26 -2.377 13.831 7.297 1.00 0.00 N ATOM 359 CA CYS A 26 -2.974 12.636 6.713 1.00 0.00 C ATOM 360 C CYS A 26 -2.011 11.967 5.736 1.00 0.00 C ATOM 361 O CYS A 26 -1.836 12.428 4.607 1.00 0.00 O ATOM 362 CB CYS A 26 -4.280 12.989 6.000 1.00 0.00 C ATOM 363 SG CYS A 26 -5.016 14.550 6.538 1.00 0.00 S ATOM 0 H CYS A 26 -2.288 14.616 6.652 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.187 11.936 7.521 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -4.094 13.038 4.927 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.999 12.186 6.162 1.00 0.00 H new ATOM 0 HG CYS A 26 -5.028 14.599 7.837 1.00 0.00 H new ATOM 369 N THR A 27 -1.387 10.881 6.178 1.00 0.00 N ATOM 370 CA THR A 27 -0.439 10.152 5.345 1.00 0.00 C ATOM 371 C THR A 27 -0.752 8.661 5.332 1.00 0.00 C ATOM 372 O THR A 27 -1.330 8.129 6.281 1.00 0.00 O ATOM 373 CB THR A 27 1.009 10.356 5.830 1.00 0.00 C ATOM 374 OG1 THR A 27 1.226 11.734 6.157 1.00 0.00 O ATOM 375 CG2 THR A 27 2.003 9.921 4.763 1.00 0.00 C ATOM 0 H THR A 27 -1.521 10.486 7.109 1.00 0.00 H new ATOM 0 HA THR A 27 -0.536 10.550 4.335 1.00 0.00 H new ATOM 0 HB THR A 27 1.162 9.743 6.718 1.00 0.00 H new ATOM 0 HG1 THR A 27 2.148 11.856 6.466 1.00 0.00 H new ATOM 0 HG21 THR A 27 3.019 10.074 5.128 1.00 0.00 H new ATOM 0 HG22 THR A 27 1.854 8.865 4.536 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.849 10.511 3.860 1.00 0.00 H new ATOM 383 N VAL A 28 -0.368 7.989 4.252 1.00 0.00 N ATOM 384 CA VAL A 28 -0.606 6.557 4.117 1.00 0.00 C ATOM 385 C VAL A 28 0.660 5.827 3.679 1.00 0.00 C ATOM 386 O VAL A 28 1.089 5.943 2.531 1.00 0.00 O ATOM 387 CB VAL A 28 -1.728 6.268 3.102 1.00 0.00 C ATOM 388 CG1 VAL A 28 -1.887 4.769 2.893 1.00 0.00 C ATOM 389 CG2 VAL A 28 -3.037 6.891 3.564 1.00 0.00 C ATOM 0 H VAL A 28 0.110 8.414 3.457 1.00 0.00 H new ATOM 0 HA VAL A 28 -0.910 6.193 5.098 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.454 6.717 2.147 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -2.684 4.585 2.173 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -0.953 4.353 2.515 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.138 4.294 3.841 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.819 6.677 2.835 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.318 6.473 4.531 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -2.913 7.970 3.657 1.00 0.00 H new ATOM 399 N TYR A 29 1.253 5.078 4.601 1.00 0.00 N ATOM 400 CA TYR A 29 2.470 4.331 4.311 1.00 0.00 C ATOM 401 C TYR A 29 2.144 2.922 3.825 1.00 0.00 C ATOM 402 O TYR A 29 1.564 2.119 4.557 1.00 0.00 O ATOM 403 CB TYR A 29 3.358 4.259 5.556 1.00 0.00 C ATOM 404 CG TYR A 29 4.615 3.442 5.357 1.00 0.00 C ATOM 405 CD1 TYR A 29 4.601 2.062 5.514 1.00 0.00 C ATOM 406 CD2 TYR A 29 5.815 4.051 5.013 1.00 0.00 C ATOM 407 CE1 TYR A 29 5.747 1.311 5.334 1.00 0.00 C ATOM 408 CE2 TYR A 29 6.966 3.308 4.829 1.00 0.00 C ATOM 409 CZ TYR A 29 6.927 1.939 4.992 1.00 0.00 C ATOM 410 OH TYR A 29 8.071 1.196 4.811 1.00 0.00 O ATOM 0 H TYR A 29 0.910 4.972 5.556 1.00 0.00 H new ATOM 0 HA TYR A 29 3.006 4.854 3.519 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.635 5.270 5.853 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.783 3.832 6.378 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.679 1.567 5.781 1.00 0.00 H new ATOM 0 HD2 TYR A 29 5.849 5.123 4.887 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.719 0.239 5.460 1.00 0.00 H new ATOM 0 HE2 TYR A 29 7.891 3.797 4.559 1.00 0.00 H new ATOM 0 HH TYR A 29 8.701 1.697 4.252 1.00 0.00 H new ATOM 420 N CYS A 30 2.519 2.630 2.584 1.00 0.00 N ATOM 421 CA CYS A 30 2.266 1.319 1.998 1.00 0.00 C ATOM 422 C CYS A 30 3.546 0.491 1.945 1.00 0.00 C ATOM 423 O CYS A 30 4.480 0.819 1.214 1.00 0.00 O ATOM 424 CB CYS A 30 1.684 1.470 0.592 1.00 0.00 C ATOM 425 SG CYS A 30 0.424 0.240 0.179 1.00 0.00 S ATOM 0 H CYS A 30 2.999 3.283 1.965 1.00 0.00 H new ATOM 0 HA CYS A 30 1.544 0.800 2.629 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.251 2.465 0.495 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.494 1.403 -0.134 1.00 0.00 H new ATOM 0 HG CYS A 30 0.116 0.341 -1.080 1.00 0.00 H new ATOM 431 N GLY A 31 3.583 -0.583 2.727 1.00 0.00 N ATOM 432 CA GLY A 31 4.754 -1.441 2.755 1.00 0.00 C ATOM 433 C GLY A 31 4.429 -2.879 2.404 1.00 0.00 C ATOM 434 O GLY A 31 3.509 -3.470 2.969 1.00 0.00 O ATOM 0 H GLY A 31 2.823 -0.875 3.342 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.497 -1.059 2.055 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.203 -1.405 3.748 1.00 0.00 H new ATOM 438 N GLY A 32 5.183 -3.443 1.466 1.00 0.00 N ATOM 439 CA GLY A 32 4.953 -4.815 1.056 1.00 0.00 C ATOM 440 C GLY A 32 5.488 -5.102 -0.334 1.00 0.00 C ATOM 441 O GLY A 32 6.275 -6.030 -0.524 1.00 0.00 O ATOM 0 H GLY A 32 5.949 -2.974 0.983 1.00 0.00 H new ATOM 0 HA2 GLY A 32 5.426 -5.489 1.770 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.884 -5.024 1.081 1.00 0.00 H new ATOM 445 N ILE A 33 5.060 -4.305 -1.307 1.00 0.00 N ATOM 446 CA ILE A 33 5.500 -4.479 -2.685 1.00 0.00 C ATOM 447 C ILE A 33 7.014 -4.348 -2.799 1.00 0.00 C ATOM 448 O ILE A 33 7.640 -3.591 -2.057 1.00 0.00 O ATOM 449 CB ILE A 33 4.835 -3.454 -3.623 1.00 0.00 C ATOM 450 CG1 ILE A 33 3.313 -3.499 -3.467 1.00 0.00 C ATOM 451 CG2 ILE A 33 5.234 -3.719 -5.066 1.00 0.00 C ATOM 452 CD1 ILE A 33 2.665 -2.132 -3.474 1.00 0.00 C ATOM 0 H ILE A 33 4.409 -3.532 -1.166 1.00 0.00 H new ATOM 0 HA ILE A 33 5.201 -5.483 -2.987 1.00 0.00 H new ATOM 0 HB ILE A 33 5.180 -2.457 -3.350 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.890 -4.097 -4.275 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.066 -4.005 -2.533 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.756 -2.986 -5.716 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.317 -3.640 -5.165 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.916 -4.721 -5.353 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.586 -2.240 -3.359 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.060 -1.538 -2.650 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.881 -1.632 -4.418 1.00 0.00 H new ATOM 464 N ALA A 34 7.599 -5.089 -3.734 1.00 0.00 N ATOM 465 CA ALA A 34 9.041 -5.054 -3.948 1.00 0.00 C ATOM 466 C ALA A 34 9.377 -5.116 -5.434 1.00 0.00 C ATOM 467 O ALA A 34 10.161 -4.312 -5.937 1.00 0.00 O ATOM 468 CB ALA A 34 9.714 -6.198 -3.204 1.00 0.00 C ATOM 0 H ALA A 34 7.096 -5.722 -4.356 1.00 0.00 H new ATOM 0 HA ALA A 34 9.418 -4.110 -3.556 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.790 -6.159 -3.373 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.511 -6.107 -2.137 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.324 -7.148 -3.568 1.00 0.00 H new ATOM 474 N SER A 35 8.779 -6.076 -6.131 1.00 0.00 N ATOM 475 CA SER A 35 9.019 -6.247 -7.560 1.00 0.00 C ATOM 476 C SER A 35 7.813 -5.784 -8.372 1.00 0.00 C ATOM 477 O SER A 35 7.646 -6.167 -9.529 1.00 0.00 O ATOM 478 CB SER A 35 9.329 -7.711 -7.876 1.00 0.00 C ATOM 479 OG SER A 35 10.286 -7.817 -8.915 1.00 0.00 O ATOM 0 H SER A 35 8.125 -6.748 -5.730 1.00 0.00 H new ATOM 0 HA SER A 35 9.878 -5.634 -7.835 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.703 -8.208 -6.981 1.00 0.00 H new ATOM 0 HB3 SER A 35 8.413 -8.225 -8.167 1.00 0.00 H new ATOM 0 HG SER A 35 10.468 -8.763 -9.097 1.00 0.00 H new ATOM 485 N GLY A 36 6.974 -4.956 -7.757 1.00 0.00 N ATOM 486 CA GLY A 36 5.794 -4.455 -8.436 1.00 0.00 C ATOM 487 C GLY A 36 5.337 -3.115 -7.893 1.00 0.00 C ATOM 488 O GLY A 36 4.138 -2.848 -7.805 1.00 0.00 O ATOM 0 H GLY A 36 7.091 -4.623 -6.800 1.00 0.00 H new ATOM 0 HA2 GLY A 36 6.005 -4.359 -9.501 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.986 -5.179 -8.335 1.00 0.00 H new ATOM 492 N LEU A 37 6.295 -2.271 -7.524 1.00 0.00 N ATOM 493 CA LEU A 37 5.984 -0.952 -6.984 1.00 0.00 C ATOM 494 C LEU A 37 6.064 0.114 -8.072 1.00 0.00 C ATOM 495 O LEU A 37 7.148 0.459 -8.542 1.00 0.00 O ATOM 496 CB LEU A 37 6.946 -0.606 -5.846 1.00 0.00 C ATOM 497 CG LEU A 37 6.331 0.105 -4.640 1.00 0.00 C ATOM 498 CD1 LEU A 37 7.372 0.964 -3.938 1.00 0.00 C ATOM 499 CD2 LEU A 37 5.142 0.952 -5.070 1.00 0.00 C ATOM 0 H LEU A 37 7.292 -2.476 -7.589 1.00 0.00 H new ATOM 0 HA LEU A 37 4.965 -0.976 -6.597 1.00 0.00 H new ATOM 0 HB2 LEU A 37 7.414 -1.528 -5.500 1.00 0.00 H new ATOM 0 HB3 LEU A 37 7.740 0.023 -6.247 1.00 0.00 H new ATOM 0 HG LEU A 37 5.979 -0.651 -3.938 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.916 1.462 -3.082 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.193 0.334 -3.596 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.754 1.712 -4.632 1.00 0.00 H new ATOM 0 HD21 LEU A 37 4.717 1.451 -4.199 1.00 0.00 H new ATOM 0 HD22 LEU A 37 5.470 1.700 -5.792 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.386 0.313 -5.527 1.00 0.00 H new ATOM 511 N THR A 38 4.906 0.635 -8.468 1.00 0.00 N ATOM 512 CA THR A 38 4.844 1.662 -9.501 1.00 0.00 C ATOM 513 C THR A 38 3.817 2.733 -9.149 1.00 0.00 C ATOM 514 O THR A 38 2.745 2.429 -8.624 1.00 0.00 O ATOM 515 CB THR A 38 4.491 1.059 -10.873 1.00 0.00 C ATOM 516 OG1 THR A 38 3.464 0.073 -10.725 1.00 0.00 O ATOM 517 CG2 THR A 38 5.717 0.430 -11.519 1.00 0.00 C ATOM 0 H THR A 38 3.999 0.363 -8.089 1.00 0.00 H new ATOM 0 HA THR A 38 5.834 2.115 -9.557 1.00 0.00 H new ATOM 0 HB THR A 38 4.132 1.862 -11.517 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.244 -0.304 -11.602 1.00 0.00 H new ATOM 0 HG21 THR A 38 5.443 0.011 -12.487 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.486 1.190 -11.657 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.101 -0.362 -10.876 1.00 0.00 H new ATOM 525 N ASP A 39 4.151 3.984 -9.441 1.00 0.00 N ATOM 526 CA ASP A 39 3.255 5.101 -9.158 1.00 0.00 C ATOM 527 C ASP A 39 1.844 4.807 -9.659 1.00 0.00 C ATOM 528 O ASP A 39 0.868 4.990 -8.933 1.00 0.00 O ATOM 529 CB ASP A 39 3.783 6.382 -9.804 1.00 0.00 C ATOM 530 CG ASP A 39 3.186 7.630 -9.185 1.00 0.00 C ATOM 531 OD1 ASP A 39 3.589 7.985 -8.057 1.00 0.00 O ATOM 532 OD2 ASP A 39 2.316 8.254 -9.830 1.00 0.00 O ATOM 0 H ASP A 39 5.035 4.252 -9.873 1.00 0.00 H new ATOM 0 HA ASP A 39 3.216 5.238 -8.077 1.00 0.00 H new ATOM 0 HB2 ASP A 39 4.868 6.415 -9.706 1.00 0.00 H new ATOM 0 HB3 ASP A 39 3.560 6.366 -10.871 1.00 0.00 H new ATOM 537 N GLN A 40 1.748 4.353 -10.905 1.00 0.00 N ATOM 538 CA GLN A 40 0.456 4.037 -11.503 1.00 0.00 C ATOM 539 C GLN A 40 -0.326 3.064 -10.626 1.00 0.00 C ATOM 540 O GLN A 40 -1.554 3.126 -10.553 1.00 0.00 O ATOM 541 CB GLN A 40 0.649 3.442 -12.899 1.00 0.00 C ATOM 542 CG GLN A 40 -0.651 3.028 -13.568 1.00 0.00 C ATOM 543 CD GLN A 40 -0.479 2.736 -15.047 1.00 0.00 C ATOM 544 OE1 GLN A 40 -0.890 3.525 -15.898 1.00 0.00 O ATOM 545 NE2 GLN A 40 0.132 1.599 -15.359 1.00 0.00 N ATOM 0 H GLN A 40 2.548 4.196 -11.519 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.114 4.962 -11.586 1.00 0.00 H new ATOM 0 HB2 GLN A 40 1.156 4.173 -13.529 1.00 0.00 H new ATOM 0 HB3 GLN A 40 1.304 2.574 -12.828 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -1.046 2.142 -13.070 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -1.389 3.820 -13.441 1.00 0.00 H new ATOM 0 HE21 GLN A 40 0.456 0.975 -14.620 1.00 0.00 H new ATOM 0 HE22 GLN A 40 0.277 1.350 -16.337 1.00 0.00 H new ATOM 554 N LEU A 41 0.392 2.164 -9.964 1.00 0.00 N ATOM 555 CA LEU A 41 -0.234 1.176 -9.092 1.00 0.00 C ATOM 556 C LEU A 41 -0.880 1.848 -7.885 1.00 0.00 C ATOM 557 O LEU A 41 -2.093 1.762 -7.689 1.00 0.00 O ATOM 558 CB LEU A 41 0.799 0.150 -8.625 1.00 0.00 C ATOM 559 CG LEU A 41 0.245 -1.091 -7.925 1.00 0.00 C ATOM 560 CD1 LEU A 41 -0.741 -1.818 -8.826 1.00 0.00 C ATOM 561 CD2 LEU A 41 1.376 -2.020 -7.509 1.00 0.00 C ATOM 0 H LEU A 41 1.409 2.098 -10.014 1.00 0.00 H new ATOM 0 HA LEU A 41 -1.011 0.666 -9.662 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.377 -0.174 -9.491 1.00 0.00 H new ATOM 0 HB3 LEU A 41 1.493 0.646 -7.946 1.00 0.00 H new ATOM 0 HG LEU A 41 -0.284 -0.771 -7.027 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.124 -2.698 -8.310 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.568 -1.152 -9.072 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.238 -2.125 -9.743 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.962 -2.898 -7.012 1.00 0.00 H new ATOM 0 HD22 LEU A 41 1.934 -2.332 -8.392 1.00 0.00 H new ATOM 0 HD23 LEU A 41 2.043 -1.497 -6.824 1.00 0.00 H new ATOM 573 N MET A 42 -0.063 2.519 -7.079 1.00 0.00 N ATOM 574 CA MET A 42 -0.556 3.208 -5.892 1.00 0.00 C ATOM 575 C MET A 42 -1.611 4.247 -6.266 1.00 0.00 C ATOM 576 O MET A 42 -2.590 4.436 -5.544 1.00 0.00 O ATOM 577 CB MET A 42 0.599 3.882 -5.150 1.00 0.00 C ATOM 578 CG MET A 42 1.581 2.898 -4.535 1.00 0.00 C ATOM 579 SD MET A 42 0.824 1.862 -3.268 1.00 0.00 S ATOM 580 CE MET A 42 0.614 0.327 -4.168 1.00 0.00 C ATOM 0 H MET A 42 0.943 2.600 -7.226 1.00 0.00 H new ATOM 0 HA MET A 42 -1.015 2.468 -5.237 1.00 0.00 H new ATOM 0 HB2 MET A 42 1.134 4.533 -5.842 1.00 0.00 H new ATOM 0 HB3 MET A 42 0.193 4.518 -4.363 1.00 0.00 H new ATOM 0 HG2 MET A 42 1.993 2.263 -5.320 1.00 0.00 H new ATOM 0 HG3 MET A 42 2.415 3.448 -4.099 1.00 0.00 H new ATOM 0 HE1 MET A 42 0.393 -0.478 -3.467 1.00 0.00 H new ATOM 0 HE2 MET A 42 -0.210 0.429 -4.875 1.00 0.00 H new ATOM 0 HE3 MET A 42 1.531 0.095 -4.710 1.00 0.00 H new ATOM 590 N ARG A 43 -1.402 4.914 -7.395 1.00 0.00 N ATOM 591 CA ARG A 43 -2.334 5.934 -7.863 1.00 0.00 C ATOM 592 C ARG A 43 -3.687 5.318 -8.206 1.00 0.00 C ATOM 593 O ARG A 43 -4.730 5.825 -7.796 1.00 0.00 O ATOM 594 CB ARG A 43 -1.763 6.654 -9.086 1.00 0.00 C ATOM 595 CG ARG A 43 -2.620 7.815 -9.564 1.00 0.00 C ATOM 596 CD ARG A 43 -3.006 7.657 -11.026 1.00 0.00 C ATOM 597 NE ARG A 43 -3.400 8.928 -11.628 1.00 0.00 N ATOM 598 CZ ARG A 43 -2.533 9.849 -12.035 1.00 0.00 C ATOM 599 NH1 ARG A 43 -1.230 9.642 -11.903 1.00 0.00 N ATOM 600 NH2 ARG A 43 -2.969 10.981 -12.572 1.00 0.00 N ATOM 0 H ARG A 43 -0.596 4.767 -8.003 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.477 6.656 -7.059 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -0.766 7.024 -8.847 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.651 5.937 -9.899 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.521 7.879 -8.954 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -2.076 8.750 -9.429 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -2.166 7.239 -11.580 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.828 6.946 -11.109 1.00 0.00 H new ATOM 0 HE ARG A 43 -4.395 9.119 -11.742 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -0.891 8.774 -11.488 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.567 10.351 -12.216 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -3.971 11.145 -12.673 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -2.303 11.687 -12.884 1.00 0.00 H new ATOM 614 N GLN A 44 -3.659 4.224 -8.960 1.00 0.00 N ATOM 615 CA GLN A 44 -4.883 3.541 -9.359 1.00 0.00 C ATOM 616 C GLN A 44 -5.559 2.888 -8.157 1.00 0.00 C ATOM 617 O GLN A 44 -6.786 2.885 -8.047 1.00 0.00 O ATOM 618 CB GLN A 44 -4.580 2.487 -10.424 1.00 0.00 C ATOM 619 CG GLN A 44 -5.752 2.201 -11.349 1.00 0.00 C ATOM 620 CD GLN A 44 -5.320 1.585 -12.665 1.00 0.00 C ATOM 621 OE1 GLN A 44 -4.415 2.087 -13.332 1.00 0.00 O ATOM 622 NE2 GLN A 44 -5.967 0.489 -13.047 1.00 0.00 N ATOM 0 H GLN A 44 -2.802 3.792 -9.307 1.00 0.00 H new ATOM 0 HA GLN A 44 -5.564 4.283 -9.776 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -3.730 2.819 -11.020 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -4.282 1.561 -9.932 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -6.449 1.528 -10.849 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -6.290 3.129 -11.546 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -6.711 0.106 -12.463 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.720 0.030 -13.924 1.00 0.00 H new ATOM 631 N THR A 45 -4.750 2.336 -7.258 1.00 0.00 N ATOM 632 CA THR A 45 -5.269 1.679 -6.065 1.00 0.00 C ATOM 633 C THR A 45 -5.926 2.684 -5.125 1.00 0.00 C ATOM 634 O THR A 45 -7.056 2.484 -4.679 1.00 0.00 O ATOM 635 CB THR A 45 -4.156 0.933 -5.305 1.00 0.00 C ATOM 636 OG1 THR A 45 -3.739 -0.216 -6.050 1.00 0.00 O ATOM 637 CG2 THR A 45 -4.636 0.504 -3.926 1.00 0.00 C ATOM 0 H THR A 45 -3.733 2.331 -7.334 1.00 0.00 H new ATOM 0 HA THR A 45 -6.015 0.959 -6.400 1.00 0.00 H new ATOM 0 HB THR A 45 -3.312 1.612 -5.183 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.110 0.058 -6.750 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.833 -0.021 -3.408 1.00 0.00 H new ATOM 0 HG22 THR A 45 -4.924 1.384 -3.351 1.00 0.00 H new ATOM 0 HG23 THR A 45 -5.495 -0.159 -4.030 1.00 0.00 H new ATOM 645 N PHE A 46 -5.211 3.764 -4.829 1.00 0.00 N ATOM 646 CA PHE A 46 -5.725 4.801 -3.942 1.00 0.00 C ATOM 647 C PHE A 46 -6.599 5.789 -4.708 1.00 0.00 C ATOM 648 O PHE A 46 -7.346 6.565 -4.113 1.00 0.00 O ATOM 649 CB PHE A 46 -4.570 5.541 -3.265 1.00 0.00 C ATOM 650 CG PHE A 46 -3.752 4.672 -2.354 1.00 0.00 C ATOM 651 CD1 PHE A 46 -4.343 4.020 -1.282 1.00 0.00 C ATOM 652 CD2 PHE A 46 -2.395 4.505 -2.568 1.00 0.00 C ATOM 653 CE1 PHE A 46 -3.593 3.220 -0.441 1.00 0.00 C ATOM 654 CE2 PHE A 46 -1.639 3.706 -1.730 1.00 0.00 C ATOM 655 CZ PHE A 46 -2.239 3.062 -0.666 1.00 0.00 C ATOM 0 H PHE A 46 -4.274 3.944 -5.190 1.00 0.00 H new ATOM 0 HA PHE A 46 -6.336 4.320 -3.178 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -3.920 5.962 -4.032 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -4.971 6.377 -2.692 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -5.401 4.139 -1.102 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -1.921 5.005 -3.400 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -4.065 2.719 0.391 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -0.580 3.586 -1.907 1.00 0.00 H new ATOM 0 HZ PHE A 46 -1.651 2.436 -0.011 1.00 0.00 H new ATOM 665 N SER A 47 -6.498 5.755 -6.034 1.00 0.00 N ATOM 666 CA SER A 47 -7.274 6.650 -6.883 1.00 0.00 C ATOM 667 C SER A 47 -8.699 6.799 -6.357 1.00 0.00 C ATOM 668 O SER A 47 -9.146 7.891 -6.002 1.00 0.00 O ATOM 669 CB SER A 47 -7.302 6.127 -8.320 1.00 0.00 C ATOM 670 OG SER A 47 -8.586 6.294 -8.899 1.00 0.00 O ATOM 0 H SER A 47 -5.886 5.117 -6.542 1.00 0.00 H new ATOM 0 HA SER A 47 -6.795 7.629 -6.869 1.00 0.00 H new ATOM 0 HB2 SER A 47 -6.559 6.655 -8.917 1.00 0.00 H new ATOM 0 HB3 SER A 47 -7.029 5.072 -8.332 1.00 0.00 H new ATOM 0 HG SER A 47 -8.577 5.953 -9.818 1.00 0.00 H new ATOM 676 N PRO A 48 -9.429 5.676 -6.302 1.00 0.00 N ATOM 677 CA PRO A 48 -10.813 5.654 -5.819 1.00 0.00 C ATOM 678 C PRO A 48 -10.908 5.904 -4.318 1.00 0.00 C ATOM 679 O PRO A 48 -11.686 6.744 -3.867 1.00 0.00 O ATOM 680 CB PRO A 48 -11.284 4.236 -6.156 1.00 0.00 C ATOM 681 CG PRO A 48 -10.037 3.423 -6.196 1.00 0.00 C ATOM 682 CD PRO A 48 -8.961 4.340 -6.707 1.00 0.00 C ATOM 0 HA PRO A 48 -11.416 6.438 -6.276 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -11.978 3.860 -5.404 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -11.805 4.209 -7.113 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -9.787 3.042 -5.206 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -10.156 2.558 -6.849 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -7.991 4.104 -6.269 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -8.849 4.264 -7.789 1.00 0.00 H new ATOM 690 N PHE A 49 -10.109 5.171 -3.549 1.00 0.00 N ATOM 691 CA PHE A 49 -10.104 5.313 -2.098 1.00 0.00 C ATOM 692 C PHE A 49 -10.233 6.779 -1.695 1.00 0.00 C ATOM 693 O PHE A 49 -10.780 7.099 -0.641 1.00 0.00 O ATOM 694 CB PHE A 49 -8.820 4.722 -1.512 1.00 0.00 C ATOM 695 CG PHE A 49 -8.961 3.290 -1.081 1.00 0.00 C ATOM 696 CD1 PHE A 49 -9.946 2.918 -0.180 1.00 0.00 C ATOM 697 CD2 PHE A 49 -8.110 2.317 -1.577 1.00 0.00 C ATOM 698 CE1 PHE A 49 -10.080 1.601 0.218 1.00 0.00 C ATOM 699 CE2 PHE A 49 -8.238 0.998 -1.183 1.00 0.00 C ATOM 700 CZ PHE A 49 -9.223 0.640 -0.284 1.00 0.00 C ATOM 0 H PHE A 49 -9.457 4.473 -3.907 1.00 0.00 H new ATOM 0 HA PHE A 49 -10.961 4.769 -1.701 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -8.025 4.793 -2.254 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -8.511 5.322 -0.656 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -10.617 3.666 0.216 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -7.337 2.592 -2.280 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -10.853 1.324 0.920 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -7.568 0.248 -1.578 1.00 0.00 H new ATOM 0 HZ PHE A 49 -9.324 -0.390 0.026 1.00 0.00 H new ATOM 710 N GLY A 50 -9.724 7.667 -2.544 1.00 0.00 N ATOM 711 CA GLY A 50 -9.791 9.088 -2.258 1.00 0.00 C ATOM 712 C GLY A 50 -8.795 9.891 -3.074 1.00 0.00 C ATOM 713 O GLY A 50 -7.986 9.324 -3.806 1.00 0.00 O ATOM 0 H GLY A 50 -9.267 7.428 -3.424 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -10.799 9.450 -2.462 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -9.603 9.251 -1.197 1.00 0.00 H new ATOM 717 N GLN A 51 -8.857 11.213 -2.946 1.00 0.00 N ATOM 718 CA GLN A 51 -7.957 12.093 -3.679 1.00 0.00 C ATOM 719 C GLN A 51 -6.529 11.968 -3.157 1.00 0.00 C ATOM 720 O GLN A 51 -6.307 11.850 -1.952 1.00 0.00 O ATOM 721 CB GLN A 51 -8.426 13.544 -3.570 1.00 0.00 C ATOM 722 CG GLN A 51 -7.760 14.477 -4.568 1.00 0.00 C ATOM 723 CD GLN A 51 -8.459 15.819 -4.671 1.00 0.00 C ATOM 724 OE1 GLN A 51 -9.160 16.094 -5.644 1.00 0.00 O ATOM 725 NE2 GLN A 51 -8.270 16.662 -3.662 1.00 0.00 N ATOM 0 H GLN A 51 -9.521 11.697 -2.342 1.00 0.00 H new ATOM 0 HA GLN A 51 -7.970 11.792 -4.727 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -9.505 13.580 -3.717 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -8.229 13.905 -2.561 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -6.722 14.634 -4.275 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -7.746 14.003 -5.549 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -7.680 16.391 -2.875 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -8.715 17.580 -3.674 1.00 0.00 H new ATOM 734 N ILE A 52 -5.565 11.994 -4.072 1.00 0.00 N ATOM 735 CA ILE A 52 -4.159 11.885 -3.703 1.00 0.00 C ATOM 736 C ILE A 52 -3.394 13.151 -4.071 1.00 0.00 C ATOM 737 O ILE A 52 -3.509 13.655 -5.187 1.00 0.00 O ATOM 738 CB ILE A 52 -3.491 10.678 -4.386 1.00 0.00 C ATOM 739 CG1 ILE A 52 -4.257 9.393 -4.065 1.00 0.00 C ATOM 740 CG2 ILE A 52 -2.039 10.557 -3.948 1.00 0.00 C ATOM 741 CD1 ILE A 52 -3.855 8.217 -4.928 1.00 0.00 C ATOM 0 H ILE A 52 -5.732 12.090 -5.074 1.00 0.00 H new ATOM 0 HA ILE A 52 -4.126 11.745 -2.622 1.00 0.00 H new ATOM 0 HB ILE A 52 -3.514 10.833 -5.465 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -4.097 9.136 -3.018 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -5.324 9.576 -4.189 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -1.581 9.699 -4.440 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.499 11.463 -4.223 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -1.995 10.422 -2.867 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -4.439 7.341 -4.644 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -4.041 8.454 -5.975 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -2.795 8.008 -4.787 1.00 0.00 H new ATOM 753 N MET A 53 -2.611 13.659 -3.124 1.00 0.00 N ATOM 754 CA MET A 53 -1.824 14.865 -3.351 1.00 0.00 C ATOM 755 C MET A 53 -0.476 14.525 -3.978 1.00 0.00 C ATOM 756 O MET A 53 -0.103 15.083 -5.010 1.00 0.00 O ATOM 757 CB MET A 53 -1.612 15.615 -2.034 1.00 0.00 C ATOM 758 CG MET A 53 -2.886 16.218 -1.466 1.00 0.00 C ATOM 759 SD MET A 53 -3.322 17.784 -2.246 1.00 0.00 S ATOM 760 CE MET A 53 -4.632 17.261 -3.349 1.00 0.00 C ATOM 0 H MET A 53 -2.505 13.254 -2.194 1.00 0.00 H new ATOM 0 HA MET A 53 -2.375 15.504 -4.041 1.00 0.00 H new ATOM 0 HB2 MET A 53 -1.185 14.931 -1.301 1.00 0.00 H new ATOM 0 HB3 MET A 53 -0.882 16.409 -2.191 1.00 0.00 H new ATOM 0 HG2 MET A 53 -3.706 15.512 -1.595 1.00 0.00 H new ATOM 0 HG3 MET A 53 -2.764 16.372 -0.394 1.00 0.00 H new ATOM 0 HE1 MET A 53 -5.338 18.080 -3.490 1.00 0.00 H new ATOM 0 HE2 MET A 53 -4.206 16.979 -4.312 1.00 0.00 H new ATOM 0 HE3 MET A 53 -5.151 16.405 -2.918 1.00 0.00 H new ATOM 770 N GLU A 54 0.250 13.607 -3.349 1.00 0.00 N ATOM 771 CA GLU A 54 1.557 13.193 -3.847 1.00 0.00 C ATOM 772 C GLU A 54 1.775 11.699 -3.628 1.00 0.00 C ATOM 773 O GLU A 54 1.197 11.103 -2.720 1.00 0.00 O ATOM 774 CB GLU A 54 2.666 13.989 -3.154 1.00 0.00 C ATOM 775 CG GLU A 54 4.065 13.609 -3.612 1.00 0.00 C ATOM 776 CD GLU A 54 5.077 14.710 -3.364 1.00 0.00 C ATOM 777 OE1 GLU A 54 4.864 15.515 -2.434 1.00 0.00 O ATOM 778 OE2 GLU A 54 6.084 14.767 -4.101 1.00 0.00 O ATOM 0 H GLU A 54 -0.044 13.136 -2.494 1.00 0.00 H new ATOM 0 HA GLU A 54 1.590 13.393 -4.918 1.00 0.00 H new ATOM 0 HB2 GLU A 54 2.509 15.052 -3.338 1.00 0.00 H new ATOM 0 HB3 GLU A 54 2.592 13.838 -2.077 1.00 0.00 H new ATOM 0 HG2 GLU A 54 4.381 12.705 -3.091 1.00 0.00 H new ATOM 0 HG3 GLU A 54 4.044 13.373 -4.676 1.00 0.00 H new ATOM 785 N ILE A 55 2.614 11.101 -4.468 1.00 0.00 N ATOM 786 CA ILE A 55 2.909 9.677 -4.367 1.00 0.00 C ATOM 787 C ILE A 55 4.403 9.413 -4.527 1.00 0.00 C ATOM 788 O ILE A 55 5.023 9.863 -5.491 1.00 0.00 O ATOM 789 CB ILE A 55 2.140 8.866 -5.425 1.00 0.00 C ATOM 790 CG1 ILE A 55 0.633 9.079 -5.265 1.00 0.00 C ATOM 791 CG2 ILE A 55 2.486 7.388 -5.316 1.00 0.00 C ATOM 792 CD1 ILE A 55 -0.204 8.049 -5.992 1.00 0.00 C ATOM 0 H ILE A 55 3.101 11.580 -5.225 1.00 0.00 H new ATOM 0 HA ILE A 55 2.590 9.358 -3.375 1.00 0.00 H new ATOM 0 HB ILE A 55 2.435 9.215 -6.414 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.382 9.057 -4.205 1.00 0.00 H new ATOM 0 HG13 ILE A 55 0.373 10.072 -5.633 1.00 0.00 H new ATOM 0 HG21 ILE A 55 1.934 6.828 -6.071 1.00 0.00 H new ATOM 0 HG22 ILE A 55 3.556 7.252 -5.474 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.216 7.023 -4.325 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -1.261 8.262 -5.834 1.00 0.00 H new ATOM 0 HD12 ILE A 55 0.019 8.086 -7.058 1.00 0.00 H new ATOM 0 HD13 ILE A 55 0.027 7.056 -5.608 1.00 0.00 H new ATOM 804 N ARG A 56 4.974 8.678 -3.578 1.00 0.00 N ATOM 805 CA ARG A 56 6.394 8.353 -3.615 1.00 0.00 C ATOM 806 C ARG A 56 6.613 6.853 -3.441 1.00 0.00 C ATOM 807 O ARG A 56 6.481 6.319 -2.339 1.00 0.00 O ATOM 808 CB ARG A 56 7.142 9.118 -2.522 1.00 0.00 C ATOM 809 CG ARG A 56 8.369 9.860 -3.028 1.00 0.00 C ATOM 810 CD ARG A 56 9.261 8.956 -3.864 1.00 0.00 C ATOM 811 NE ARG A 56 9.304 9.372 -5.263 1.00 0.00 N ATOM 812 CZ ARG A 56 9.770 10.550 -5.666 1.00 0.00 C ATOM 813 NH1 ARG A 56 10.230 11.422 -4.780 1.00 0.00 N ATOM 814 NH2 ARG A 56 9.777 10.855 -6.957 1.00 0.00 N ATOM 0 H ARG A 56 4.475 8.297 -2.774 1.00 0.00 H new ATOM 0 HA ARG A 56 6.784 8.649 -4.589 1.00 0.00 H new ATOM 0 HB2 ARG A 56 6.461 9.832 -2.059 1.00 0.00 H new ATOM 0 HB3 ARG A 56 7.446 8.418 -1.744 1.00 0.00 H new ATOM 0 HG2 ARG A 56 8.057 10.717 -3.624 1.00 0.00 H new ATOM 0 HG3 ARG A 56 8.935 10.249 -2.182 1.00 0.00 H new ATOM 0 HD2 ARG A 56 10.270 8.962 -3.453 1.00 0.00 H new ATOM 0 HD3 ARG A 56 8.898 7.930 -3.802 1.00 0.00 H new ATOM 0 HE ARG A 56 8.958 8.723 -5.970 1.00 0.00 H new ATOM 0 HH11 ARG A 56 10.227 11.190 -3.787 1.00 0.00 H new ATOM 0 HH12 ARG A 56 10.587 12.325 -5.091 1.00 0.00 H new ATOM 0 HH21 ARG A 56 9.425 10.185 -7.641 1.00 0.00 H new ATOM 0 HH22 ARG A 56 10.135 11.759 -7.266 1.00 0.00 H new ATOM 828 N VAL A 57 6.946 6.178 -4.536 1.00 0.00 N ATOM 829 CA VAL A 57 7.184 4.740 -4.506 1.00 0.00 C ATOM 830 C VAL A 57 8.671 4.431 -4.358 1.00 0.00 C ATOM 831 O VAL A 57 9.510 5.039 -5.022 1.00 0.00 O ATOM 832 CB VAL A 57 6.653 4.056 -5.778 1.00 0.00 C ATOM 833 CG1 VAL A 57 5.235 4.516 -6.080 1.00 0.00 C ATOM 834 CG2 VAL A 57 7.574 4.333 -6.956 1.00 0.00 C ATOM 0 H VAL A 57 7.057 6.604 -5.456 1.00 0.00 H new ATOM 0 HA VAL A 57 6.647 4.349 -3.642 1.00 0.00 H new ATOM 0 HB VAL A 57 6.632 2.980 -5.608 1.00 0.00 H new ATOM 0 HG11 VAL A 57 4.877 4.022 -6.983 1.00 0.00 H new ATOM 0 HG12 VAL A 57 4.584 4.261 -5.244 1.00 0.00 H new ATOM 0 HG13 VAL A 57 5.227 5.596 -6.230 1.00 0.00 H new ATOM 0 HG21 VAL A 57 7.183 3.842 -7.847 1.00 0.00 H new ATOM 0 HG22 VAL A 57 7.630 5.408 -7.129 1.00 0.00 H new ATOM 0 HG23 VAL A 57 8.570 3.949 -6.737 1.00 0.00 H new ATOM 844 N PHE A 58 8.988 3.481 -3.484 1.00 0.00 N ATOM 845 CA PHE A 58 10.373 3.092 -3.249 1.00 0.00 C ATOM 846 C PHE A 58 10.558 1.591 -3.452 1.00 0.00 C ATOM 847 O PHE A 58 10.533 0.803 -2.507 1.00 0.00 O ATOM 848 CB PHE A 58 10.802 3.483 -1.833 1.00 0.00 C ATOM 849 CG PHE A 58 11.016 4.959 -1.658 1.00 0.00 C ATOM 850 CD1 PHE A 58 9.946 5.803 -1.405 1.00 0.00 C ATOM 851 CD2 PHE A 58 12.288 5.503 -1.746 1.00 0.00 C ATOM 852 CE1 PHE A 58 10.140 7.162 -1.243 1.00 0.00 C ATOM 853 CE2 PHE A 58 12.488 6.861 -1.585 1.00 0.00 C ATOM 854 CZ PHE A 58 11.412 7.692 -1.334 1.00 0.00 C ATOM 0 H PHE A 58 8.305 2.967 -2.928 1.00 0.00 H new ATOM 0 HA PHE A 58 10.999 3.619 -3.969 1.00 0.00 H new ATOM 0 HB2 PHE A 58 10.043 3.148 -1.126 1.00 0.00 H new ATOM 0 HB3 PHE A 58 11.724 2.958 -1.583 1.00 0.00 H new ATOM 0 HD1 PHE A 58 8.949 5.394 -1.334 1.00 0.00 H new ATOM 0 HD2 PHE A 58 13.132 4.859 -1.943 1.00 0.00 H new ATOM 0 HE1 PHE A 58 9.298 7.809 -1.045 1.00 0.00 H new ATOM 0 HE2 PHE A 58 13.484 7.273 -1.655 1.00 0.00 H new ATOM 0 HZ PHE A 58 11.566 8.754 -1.209 1.00 0.00 H new ATOM 864 N PRO A 59 10.748 1.185 -4.716 1.00 0.00 N ATOM 865 CA PRO A 59 10.940 -0.224 -5.074 1.00 0.00 C ATOM 866 C PRO A 59 12.282 -0.765 -4.595 1.00 0.00 C ATOM 867 O PRO A 59 12.558 -1.959 -4.713 1.00 0.00 O ATOM 868 CB PRO A 59 10.883 -0.212 -6.604 1.00 0.00 C ATOM 869 CG PRO A 59 11.292 1.169 -6.988 1.00 0.00 C ATOM 870 CD PRO A 59 10.789 2.068 -5.893 1.00 0.00 C ATOM 0 HA PRO A 59 10.192 -0.868 -4.611 1.00 0.00 H new ATOM 0 HB2 PRO A 59 11.555 -0.957 -7.031 1.00 0.00 H new ATOM 0 HB3 PRO A 59 9.881 -0.443 -6.965 1.00 0.00 H new ATOM 0 HG2 PRO A 59 12.375 1.242 -7.087 1.00 0.00 H new ATOM 0 HG3 PRO A 59 10.865 1.449 -7.951 1.00 0.00 H new ATOM 0 HD2 PRO A 59 11.453 2.918 -5.734 1.00 0.00 H new ATOM 0 HD3 PRO A 59 9.804 2.472 -6.126 1.00 0.00 H new ATOM 878 N GLU A 60 13.115 0.120 -4.055 1.00 0.00 N ATOM 879 CA GLU A 60 14.428 -0.271 -3.559 1.00 0.00 C ATOM 880 C GLU A 60 14.367 -0.627 -2.077 1.00 0.00 C ATOM 881 O GLU A 60 15.258 -1.292 -1.549 1.00 0.00 O ATOM 882 CB GLU A 60 15.439 0.856 -3.783 1.00 0.00 C ATOM 883 CG GLU A 60 15.006 2.187 -3.191 1.00 0.00 C ATOM 884 CD GLU A 60 16.178 3.108 -2.910 1.00 0.00 C ATOM 885 OE1 GLU A 60 17.047 3.250 -3.794 1.00 0.00 O ATOM 886 OE2 GLU A 60 16.223 3.688 -1.804 1.00 0.00 O ATOM 0 H GLU A 60 12.903 1.112 -3.950 1.00 0.00 H new ATOM 0 HA GLU A 60 14.749 -1.153 -4.113 1.00 0.00 H new ATOM 0 HB2 GLU A 60 16.395 0.567 -3.346 1.00 0.00 H new ATOM 0 HB3 GLU A 60 15.602 0.980 -4.854 1.00 0.00 H new ATOM 0 HG2 GLU A 60 14.318 2.680 -3.878 1.00 0.00 H new ATOM 0 HG3 GLU A 60 14.459 2.008 -2.265 1.00 0.00 H new ATOM 893 N LYS A 61 13.308 -0.178 -1.410 1.00 0.00 N ATOM 894 CA LYS A 61 13.127 -0.448 0.011 1.00 0.00 C ATOM 895 C LYS A 61 11.934 -1.370 0.242 1.00 0.00 C ATOM 896 O LYS A 61 11.941 -2.194 1.156 1.00 0.00 O ATOM 897 CB LYS A 61 12.931 0.861 0.779 1.00 0.00 C ATOM 898 CG LYS A 61 14.213 1.410 1.382 1.00 0.00 C ATOM 899 CD LYS A 61 15.342 1.433 0.366 1.00 0.00 C ATOM 900 CE LYS A 61 16.699 1.552 1.043 1.00 0.00 C ATOM 901 NZ LYS A 61 17.807 1.134 0.140 1.00 0.00 N ATOM 0 H LYS A 61 12.562 0.375 -1.832 1.00 0.00 H new ATOM 0 HA LYS A 61 14.024 -0.946 0.378 1.00 0.00 H new ATOM 0 HB2 LYS A 61 12.507 1.607 0.107 1.00 0.00 H new ATOM 0 HB3 LYS A 61 12.205 0.700 1.575 1.00 0.00 H new ATOM 0 HG2 LYS A 61 14.038 2.419 1.755 1.00 0.00 H new ATOM 0 HG3 LYS A 61 14.504 0.800 2.237 1.00 0.00 H new ATOM 0 HD2 LYS A 61 15.312 0.523 -0.234 1.00 0.00 H new ATOM 0 HD3 LYS A 61 15.201 2.270 -0.318 1.00 0.00 H new ATOM 0 HE2 LYS A 61 16.858 2.583 1.360 1.00 0.00 H new ATOM 0 HE3 LYS A 61 16.712 0.936 1.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 18.715 1.229 0.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 17.669 0.143 -0.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 17.811 1.738 -0.707 1.00 0.00 H new ATOM 915 N GLY A 62 10.909 -1.224 -0.593 1.00 0.00 N ATOM 916 CA GLY A 62 9.724 -2.051 -0.463 1.00 0.00 C ATOM 917 C GLY A 62 8.586 -1.329 0.232 1.00 0.00 C ATOM 918 O GLY A 62 7.814 -1.939 0.970 1.00 0.00 O ATOM 0 H GLY A 62 10.879 -0.548 -1.356 1.00 0.00 H new ATOM 0 HA2 GLY A 62 9.397 -2.370 -1.453 1.00 0.00 H new ATOM 0 HA3 GLY A 62 9.974 -2.953 0.096 1.00 0.00 H new ATOM 922 N TYR A 63 8.484 -0.026 -0.003 1.00 0.00 N ATOM 923 CA TYR A 63 7.436 0.782 0.610 1.00 0.00 C ATOM 924 C TYR A 63 7.074 1.969 -0.278 1.00 0.00 C ATOM 925 O TYR A 63 7.790 2.291 -1.226 1.00 0.00 O ATOM 926 CB TYR A 63 7.883 1.277 1.986 1.00 0.00 C ATOM 927 CG TYR A 63 8.880 2.412 1.927 1.00 0.00 C ATOM 928 CD1 TYR A 63 8.495 3.679 1.503 1.00 0.00 C ATOM 929 CD2 TYR A 63 10.206 2.218 2.292 1.00 0.00 C ATOM 930 CE1 TYR A 63 9.403 4.719 1.447 1.00 0.00 C ATOM 931 CE2 TYR A 63 11.120 3.252 2.241 1.00 0.00 C ATOM 932 CZ TYR A 63 10.713 4.501 1.818 1.00 0.00 C ATOM 933 OH TYR A 63 11.621 5.534 1.763 1.00 0.00 O ATOM 0 H TYR A 63 9.114 0.494 -0.614 1.00 0.00 H new ATOM 0 HA TYR A 63 6.551 0.156 0.727 1.00 0.00 H new ATOM 0 HB2 TYR A 63 7.007 1.603 2.548 1.00 0.00 H new ATOM 0 HB3 TYR A 63 8.324 0.446 2.536 1.00 0.00 H new ATOM 0 HD1 TYR A 63 7.469 3.853 1.213 1.00 0.00 H new ATOM 0 HD2 TYR A 63 10.528 1.241 2.622 1.00 0.00 H new ATOM 0 HE1 TYR A 63 9.088 5.697 1.114 1.00 0.00 H new ATOM 0 HE2 TYR A 63 12.147 3.084 2.530 1.00 0.00 H new ATOM 0 HH TYR A 63 11.904 5.672 0.835 1.00 0.00 H new ATOM 943 N SER A 64 5.958 2.617 0.038 1.00 0.00 N ATOM 944 CA SER A 64 5.498 3.768 -0.730 1.00 0.00 C ATOM 945 C SER A 64 4.878 4.820 0.184 1.00 0.00 C ATOM 946 O SER A 64 4.590 4.553 1.351 1.00 0.00 O ATOM 947 CB SER A 64 4.480 3.328 -1.785 1.00 0.00 C ATOM 948 OG SER A 64 3.665 4.415 -2.191 1.00 0.00 O ATOM 0 H SER A 64 5.355 2.365 0.821 1.00 0.00 H new ATOM 0 HA SER A 64 6.361 4.210 -1.228 1.00 0.00 H new ATOM 0 HB2 SER A 64 5.002 2.918 -2.650 1.00 0.00 H new ATOM 0 HB3 SER A 64 3.855 2.531 -1.382 1.00 0.00 H new ATOM 0 HG SER A 64 2.726 4.210 -1.998 1.00 0.00 H new ATOM 954 N PHE A 65 4.676 6.017 -0.355 1.00 0.00 N ATOM 955 CA PHE A 65 4.093 7.112 0.411 1.00 0.00 C ATOM 956 C PHE A 65 2.918 7.735 -0.338 1.00 0.00 C ATOM 957 O PHE A 65 3.038 8.107 -1.505 1.00 0.00 O ATOM 958 CB PHE A 65 5.149 8.179 0.702 1.00 0.00 C ATOM 959 CG PHE A 65 5.963 7.897 1.933 1.00 0.00 C ATOM 960 CD1 PHE A 65 5.343 7.638 3.146 1.00 0.00 C ATOM 961 CD2 PHE A 65 7.347 7.889 1.878 1.00 0.00 C ATOM 962 CE1 PHE A 65 6.090 7.378 4.279 1.00 0.00 C ATOM 963 CE2 PHE A 65 8.099 7.629 3.009 1.00 0.00 C ATOM 964 CZ PHE A 65 7.469 7.373 4.211 1.00 0.00 C ATOM 0 H PHE A 65 4.907 6.254 -1.320 1.00 0.00 H new ATOM 0 HA PHE A 65 3.727 6.707 1.354 1.00 0.00 H new ATOM 0 HB2 PHE A 65 5.817 8.260 -0.155 1.00 0.00 H new ATOM 0 HB3 PHE A 65 4.657 9.145 0.815 1.00 0.00 H new ATOM 0 HD1 PHE A 65 4.265 7.640 3.206 1.00 0.00 H new ATOM 0 HD2 PHE A 65 7.845 8.088 0.941 1.00 0.00 H new ATOM 0 HE1 PHE A 65 5.595 7.179 5.218 1.00 0.00 H new ATOM 0 HE2 PHE A 65 9.178 7.626 2.952 1.00 0.00 H new ATOM 0 HZ PHE A 65 8.054 7.169 5.096 1.00 0.00 H new ATOM 974 N VAL A 66 1.781 7.845 0.342 1.00 0.00 N ATOM 975 CA VAL A 66 0.584 8.422 -0.257 1.00 0.00 C ATOM 976 C VAL A 66 -0.086 9.408 0.692 1.00 0.00 C ATOM 977 O VAL A 66 -0.598 9.023 1.744 1.00 0.00 O ATOM 978 CB VAL A 66 -0.431 7.331 -0.648 1.00 0.00 C ATOM 979 CG1 VAL A 66 -1.568 7.926 -1.463 1.00 0.00 C ATOM 980 CG2 VAL A 66 0.258 6.212 -1.414 1.00 0.00 C ATOM 0 H VAL A 66 1.664 7.542 1.309 1.00 0.00 H new ATOM 0 HA VAL A 66 0.904 8.949 -1.156 1.00 0.00 H new ATOM 0 HB VAL A 66 -0.853 6.909 0.264 1.00 0.00 H new ATOM 0 HG11 VAL A 66 -2.275 7.140 -1.730 1.00 0.00 H new ATOM 0 HG12 VAL A 66 -2.078 8.688 -0.874 1.00 0.00 H new ATOM 0 HG13 VAL A 66 -1.168 8.377 -2.371 1.00 0.00 H new ATOM 0 HG21 VAL A 66 -0.474 5.450 -1.682 1.00 0.00 H new ATOM 0 HG22 VAL A 66 0.710 6.616 -2.320 1.00 0.00 H new ATOM 0 HG23 VAL A 66 1.033 5.767 -0.790 1.00 0.00 H new ATOM 990 N ARG A 67 -0.079 10.682 0.316 1.00 0.00 N ATOM 991 CA ARG A 67 -0.686 11.724 1.135 1.00 0.00 C ATOM 992 C ARG A 67 -2.036 12.150 0.562 1.00 0.00 C ATOM 993 O ARG A 67 -2.132 12.537 -0.602 1.00 0.00 O ATOM 994 CB ARG A 67 0.244 12.935 1.229 1.00 0.00 C ATOM 995 CG ARG A 67 1.313 12.799 2.301 1.00 0.00 C ATOM 996 CD ARG A 67 2.512 12.009 1.796 1.00 0.00 C ATOM 997 NE ARG A 67 3.211 12.705 0.719 1.00 0.00 N ATOM 998 CZ ARG A 67 3.909 13.821 0.897 1.00 0.00 C ATOM 999 NH1 ARG A 67 4.000 14.365 2.103 1.00 0.00 N ATOM 1000 NH2 ARG A 67 4.518 14.395 -0.132 1.00 0.00 N ATOM 0 H ARG A 67 0.340 11.018 -0.551 1.00 0.00 H new ATOM 0 HA ARG A 67 -0.846 11.318 2.134 1.00 0.00 H new ATOM 0 HB2 ARG A 67 0.727 13.088 0.264 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -0.351 13.825 1.432 1.00 0.00 H new ATOM 0 HG2 ARG A 67 1.637 13.789 2.621 1.00 0.00 H new ATOM 0 HG3 ARG A 67 0.892 12.303 3.176 1.00 0.00 H new ATOM 0 HD2 ARG A 67 3.202 11.831 2.621 1.00 0.00 H new ATOM 0 HD3 ARG A 67 2.180 11.033 1.442 1.00 0.00 H new ATOM 0 HE ARG A 67 3.160 12.313 -0.221 1.00 0.00 H new ATOM 0 HH11 ARG A 67 3.533 13.926 2.897 1.00 0.00 H new ATOM 0 HH12 ARG A 67 4.537 15.222 2.237 1.00 0.00 H new ATOM 0 HH21 ARG A 67 4.451 13.979 -1.061 1.00 0.00 H new ATOM 0 HH22 ARG A 67 5.054 15.252 0.006 1.00 0.00 H new ATOM 1014 N PHE A 68 -3.073 12.073 1.388 1.00 0.00 N ATOM 1015 CA PHE A 68 -4.417 12.450 0.964 1.00 0.00 C ATOM 1016 C PHE A 68 -4.753 13.868 1.415 1.00 0.00 C ATOM 1017 O PHE A 68 -4.009 14.480 2.182 1.00 0.00 O ATOM 1018 CB PHE A 68 -5.446 11.466 1.526 1.00 0.00 C ATOM 1019 CG PHE A 68 -5.375 10.102 0.902 1.00 0.00 C ATOM 1020 CD1 PHE A 68 -4.397 9.199 1.287 1.00 0.00 C ATOM 1021 CD2 PHE A 68 -6.286 9.723 -0.070 1.00 0.00 C ATOM 1022 CE1 PHE A 68 -4.329 7.943 0.713 1.00 0.00 C ATOM 1023 CE2 PHE A 68 -6.224 8.469 -0.648 1.00 0.00 C ATOM 1024 CZ PHE A 68 -5.245 7.578 -0.254 1.00 0.00 C ATOM 0 H PHE A 68 -3.010 11.753 2.354 1.00 0.00 H new ATOM 0 HA PHE A 68 -4.450 12.418 -0.125 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -5.298 11.373 2.602 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -6.446 11.873 1.376 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -3.680 9.479 2.044 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -7.054 10.416 -0.380 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -3.561 7.249 1.020 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -6.940 8.187 -1.406 1.00 0.00 H new ATOM 0 HZ PHE A 68 -5.196 6.596 -0.702 1.00 0.00 H new ATOM 1034 N SER A 69 -5.878 14.385 0.932 1.00 0.00 N ATOM 1035 CA SER A 69 -6.312 15.732 1.281 1.00 0.00 C ATOM 1036 C SER A 69 -7.417 15.693 2.333 1.00 0.00 C ATOM 1037 O SER A 69 -7.932 16.731 2.750 1.00 0.00 O ATOM 1038 CB SER A 69 -6.804 16.471 0.035 1.00 0.00 C ATOM 1039 OG SER A 69 -6.099 17.687 -0.149 1.00 0.00 O ATOM 0 H SER A 69 -6.506 13.891 0.298 1.00 0.00 H new ATOM 0 HA SER A 69 -5.457 16.265 1.698 1.00 0.00 H new ATOM 0 HB2 SER A 69 -6.676 15.837 -0.842 1.00 0.00 H new ATOM 0 HB3 SER A 69 -7.871 16.676 0.127 1.00 0.00 H new ATOM 0 HG SER A 69 -5.340 17.537 -0.751 1.00 0.00 H new ATOM 1045 N THR A 70 -7.778 14.486 2.757 1.00 0.00 N ATOM 1046 CA THR A 70 -8.823 14.309 3.758 1.00 0.00 C ATOM 1047 C THR A 70 -8.489 13.160 4.703 1.00 0.00 C ATOM 1048 O THR A 70 -8.444 11.999 4.294 1.00 0.00 O ATOM 1049 CB THR A 70 -10.190 14.038 3.102 1.00 0.00 C ATOM 1050 OG1 THR A 70 -10.015 13.277 1.901 1.00 0.00 O ATOM 1051 CG2 THR A 70 -10.904 15.342 2.782 1.00 0.00 C ATOM 0 H THR A 70 -7.362 13.617 2.423 1.00 0.00 H new ATOM 0 HA THR A 70 -8.879 15.238 4.325 1.00 0.00 H new ATOM 0 HB THR A 70 -10.800 13.471 3.805 1.00 0.00 H new ATOM 0 HG1 THR A 70 -10.337 12.363 2.043 1.00 0.00 H new ATOM 0 HG21 THR A 70 -11.867 15.126 2.319 1.00 0.00 H new ATOM 0 HG22 THR A 70 -11.062 15.906 3.702 1.00 0.00 H new ATOM 0 HG23 THR A 70 -10.296 15.931 2.095 1.00 0.00 H new ATOM 1059 N HIS A 71 -8.255 13.491 5.969 1.00 0.00 N ATOM 1060 CA HIS A 71 -7.927 12.485 6.974 1.00 0.00 C ATOM 1061 C HIS A 71 -8.808 11.250 6.814 1.00 0.00 C ATOM 1062 O HIS A 71 -8.402 10.139 7.152 1.00 0.00 O ATOM 1063 CB HIS A 71 -8.091 13.065 8.379 1.00 0.00 C ATOM 1064 CG HIS A 71 -7.471 12.223 9.451 1.00 0.00 C ATOM 1065 ND1 HIS A 71 -6.110 12.041 9.572 1.00 0.00 N ATOM 1066 CD2 HIS A 71 -8.035 11.511 10.455 1.00 0.00 C ATOM 1067 CE1 HIS A 71 -5.863 11.253 10.604 1.00 0.00 C ATOM 1068 NE2 HIS A 71 -7.015 10.918 11.157 1.00 0.00 N ATOM 0 H HIS A 71 -8.286 14.447 6.323 1.00 0.00 H new ATOM 0 HA HIS A 71 -6.888 12.189 6.831 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -7.646 14.060 8.407 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -9.153 13.185 8.592 1.00 0.00 H new ATOM 0 HD1 HIS A 71 -5.404 12.451 8.961 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -9.091 11.425 10.665 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -4.886 10.937 10.938 1.00 0.00 H new ATOM 1076 N GLU A 72 -10.017 11.453 6.299 1.00 0.00 N ATOM 1077 CA GLU A 72 -10.955 10.356 6.098 1.00 0.00 C ATOM 1078 C GLU A 72 -10.457 9.407 5.012 1.00 0.00 C ATOM 1079 O GLU A 72 -10.274 8.213 5.252 1.00 0.00 O ATOM 1080 CB GLU A 72 -12.336 10.897 5.722 1.00 0.00 C ATOM 1081 CG GLU A 72 -13.247 11.125 6.916 1.00 0.00 C ATOM 1082 CD GLU A 72 -14.695 10.790 6.616 1.00 0.00 C ATOM 1083 OE1 GLU A 72 -15.269 11.406 5.694 1.00 0.00 O ATOM 1084 OE2 GLU A 72 -15.255 9.911 7.306 1.00 0.00 O ATOM 0 H GLU A 72 -10.369 12.367 6.014 1.00 0.00 H new ATOM 0 HA GLU A 72 -11.032 9.803 7.034 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -12.214 11.837 5.184 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -12.817 10.198 5.037 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -12.903 10.517 7.752 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -13.176 12.167 7.229 1.00 0.00 H new ATOM 1091 N SER A 73 -10.239 9.946 3.817 1.00 0.00 N ATOM 1092 CA SER A 73 -9.766 9.147 2.693 1.00 0.00 C ATOM 1093 C SER A 73 -8.668 8.184 3.134 1.00 0.00 C ATOM 1094 O SER A 73 -8.803 6.968 3.001 1.00 0.00 O ATOM 1095 CB SER A 73 -9.245 10.055 1.577 1.00 0.00 C ATOM 1096 OG SER A 73 -10.270 10.904 1.090 1.00 0.00 O ATOM 0 H SER A 73 -10.382 10.933 3.602 1.00 0.00 H new ATOM 0 HA SER A 73 -10.606 8.564 2.315 1.00 0.00 H new ATOM 0 HB2 SER A 73 -8.417 10.657 1.951 1.00 0.00 H new ATOM 0 HB3 SER A 73 -8.854 9.447 0.761 1.00 0.00 H new ATOM 0 HG SER A 73 -9.915 11.464 0.368 1.00 0.00 H new ATOM 1102 N ALA A 74 -7.580 8.738 3.659 1.00 0.00 N ATOM 1103 CA ALA A 74 -6.459 7.929 4.123 1.00 0.00 C ATOM 1104 C ALA A 74 -6.932 6.816 5.050 1.00 0.00 C ATOM 1105 O ALA A 74 -6.561 5.654 4.880 1.00 0.00 O ATOM 1106 CB ALA A 74 -5.433 8.805 4.828 1.00 0.00 C ATOM 0 H ALA A 74 -7.451 9.743 3.774 1.00 0.00 H new ATOM 0 HA ALA A 74 -5.991 7.467 3.253 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -4.601 8.189 5.169 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -5.064 9.562 4.136 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -5.898 9.293 5.684 1.00 0.00 H new ATOM 1112 N ALA A 75 -7.752 7.176 6.031 1.00 0.00 N ATOM 1113 CA ALA A 75 -8.277 6.206 6.984 1.00 0.00 C ATOM 1114 C ALA A 75 -9.007 5.074 6.271 1.00 0.00 C ATOM 1115 O ALA A 75 -8.795 3.899 6.570 1.00 0.00 O ATOM 1116 CB ALA A 75 -9.203 6.890 7.979 1.00 0.00 C ATOM 0 H ALA A 75 -8.068 8.133 6.187 1.00 0.00 H new ATOM 0 HA ALA A 75 -7.435 5.775 7.526 1.00 0.00 H new ATOM 0 HB1 ALA A 75 -9.587 6.153 8.684 1.00 0.00 H new ATOM 0 HB2 ALA A 75 -8.651 7.658 8.521 1.00 0.00 H new ATOM 0 HB3 ALA A 75 -10.035 7.350 7.445 1.00 0.00 H new ATOM 1122 N HIS A 76 -9.868 5.436 5.325 1.00 0.00 N ATOM 1123 CA HIS A 76 -10.631 4.450 4.567 1.00 0.00 C ATOM 1124 C HIS A 76 -9.700 3.496 3.824 1.00 0.00 C ATOM 1125 O HIS A 76 -9.876 2.279 3.871 1.00 0.00 O ATOM 1126 CB HIS A 76 -11.563 5.146 3.575 1.00 0.00 C ATOM 1127 CG HIS A 76 -12.914 5.459 4.142 1.00 0.00 C ATOM 1128 ND1 HIS A 76 -13.721 4.509 4.732 1.00 0.00 N ATOM 1129 CD2 HIS A 76 -13.598 6.625 4.207 1.00 0.00 C ATOM 1130 CE1 HIS A 76 -14.844 5.078 5.134 1.00 0.00 C ATOM 1131 NE2 HIS A 76 -14.794 6.361 4.827 1.00 0.00 N ATOM 0 H HIS A 76 -10.055 6.404 5.065 1.00 0.00 H new ATOM 0 HA HIS A 76 -11.229 3.872 5.271 1.00 0.00 H new ATOM 0 HB2 HIS A 76 -11.096 6.071 3.238 1.00 0.00 H new ATOM 0 HB3 HIS A 76 -11.684 4.512 2.697 1.00 0.00 H new ATOM 0 HD2 HIS A 76 -13.265 7.584 3.840 1.00 0.00 H new ATOM 0 HE1 HIS A 76 -15.663 4.578 5.629 1.00 0.00 H new ATOM 0 HE2 HIS A 76 -15.526 7.045 5.019 1.00 0.00 H new ATOM 1139 N ALA A 77 -8.709 4.058 3.140 1.00 0.00 N ATOM 1140 CA ALA A 77 -7.749 3.258 2.389 1.00 0.00 C ATOM 1141 C ALA A 77 -6.920 2.379 3.319 1.00 0.00 C ATOM 1142 O ALA A 77 -6.548 1.260 2.963 1.00 0.00 O ATOM 1143 CB ALA A 77 -6.843 4.158 1.563 1.00 0.00 C ATOM 0 H ALA A 77 -8.550 5.064 3.090 1.00 0.00 H new ATOM 0 HA ALA A 77 -8.305 2.606 1.716 1.00 0.00 H new ATOM 0 HB1 ALA A 77 -6.131 3.547 1.008 1.00 0.00 H new ATOM 0 HB2 ALA A 77 -7.446 4.738 0.864 1.00 0.00 H new ATOM 0 HB3 ALA A 77 -6.302 4.835 2.224 1.00 0.00 H new ATOM 1149 N ILE A 78 -6.633 2.892 4.511 1.00 0.00 N ATOM 1150 CA ILE A 78 -5.849 2.153 5.491 1.00 0.00 C ATOM 1151 C ILE A 78 -6.648 0.994 6.076 1.00 0.00 C ATOM 1152 O ILE A 78 -6.308 -0.173 5.876 1.00 0.00 O ATOM 1153 CB ILE A 78 -5.376 3.067 6.638 1.00 0.00 C ATOM 1154 CG1 ILE A 78 -4.351 4.080 6.125 1.00 0.00 C ATOM 1155 CG2 ILE A 78 -4.787 2.236 7.769 1.00 0.00 C ATOM 1156 CD1 ILE A 78 -4.148 5.257 7.052 1.00 0.00 C ATOM 0 H ILE A 78 -6.932 3.817 4.821 1.00 0.00 H new ATOM 0 HA ILE A 78 -4.978 1.761 4.966 1.00 0.00 H new ATOM 0 HB ILE A 78 -6.236 3.614 7.024 1.00 0.00 H new ATOM 0 HG12 ILE A 78 -3.396 3.575 5.977 1.00 0.00 H new ATOM 0 HG13 ILE A 78 -4.672 4.447 5.150 1.00 0.00 H new ATOM 0 HG21 ILE A 78 -4.457 2.896 8.572 1.00 0.00 H new ATOM 0 HG22 ILE A 78 -5.545 1.551 8.150 1.00 0.00 H new ATOM 0 HG23 ILE A 78 -3.937 1.665 7.396 1.00 0.00 H new ATOM 0 HD11 ILE A 78 -3.408 5.934 6.624 1.00 0.00 H new ATOM 0 HD12 ILE A 78 -5.092 5.786 7.180 1.00 0.00 H new ATOM 0 HD13 ILE A 78 -3.797 4.901 8.021 1.00 0.00 H new ATOM 1168 N VAL A 79 -7.715 1.322 6.798 1.00 0.00 N ATOM 1169 CA VAL A 79 -8.566 0.309 7.409 1.00 0.00 C ATOM 1170 C VAL A 79 -8.861 -0.823 6.431 1.00 0.00 C ATOM 1171 O VAL A 79 -9.063 -1.968 6.834 1.00 0.00 O ATOM 1172 CB VAL A 79 -9.897 0.913 7.896 1.00 0.00 C ATOM 1173 CG1 VAL A 79 -9.675 1.764 9.136 1.00 0.00 C ATOM 1174 CG2 VAL A 79 -10.548 1.728 6.789 1.00 0.00 C ATOM 0 H VAL A 79 -8.010 2.282 6.974 1.00 0.00 H new ATOM 0 HA VAL A 79 -8.021 -0.088 8.266 1.00 0.00 H new ATOM 0 HB VAL A 79 -10.571 0.098 8.160 1.00 0.00 H new ATOM 0 HG11 VAL A 79 -10.626 2.182 9.465 1.00 0.00 H new ATOM 0 HG12 VAL A 79 -9.255 1.147 9.930 1.00 0.00 H new ATOM 0 HG13 VAL A 79 -8.984 2.574 8.902 1.00 0.00 H new ATOM 0 HG21 VAL A 79 -11.487 2.147 7.150 1.00 0.00 H new ATOM 0 HG22 VAL A 79 -9.880 2.536 6.492 1.00 0.00 H new ATOM 0 HG23 VAL A 79 -10.744 1.085 5.931 1.00 0.00 H new ATOM 1184 N SER A 80 -8.886 -0.494 5.143 1.00 0.00 N ATOM 1185 CA SER A 80 -9.159 -1.482 4.107 1.00 0.00 C ATOM 1186 C SER A 80 -7.871 -2.152 3.639 1.00 0.00 C ATOM 1187 O SER A 80 -7.630 -3.326 3.921 1.00 0.00 O ATOM 1188 CB SER A 80 -9.866 -0.825 2.920 1.00 0.00 C ATOM 1189 OG SER A 80 -11.275 -0.917 3.049 1.00 0.00 O ATOM 0 H SER A 80 -8.720 0.450 4.793 1.00 0.00 H new ATOM 0 HA SER A 80 -9.810 -2.246 4.532 1.00 0.00 H new ATOM 0 HB2 SER A 80 -9.572 0.222 2.852 1.00 0.00 H new ATOM 0 HB3 SER A 80 -9.551 -1.305 1.994 1.00 0.00 H new ATOM 0 HG SER A 80 -11.703 -0.488 2.279 1.00 0.00 H new ATOM 1195 N VAL A 81 -7.046 -1.395 2.923 1.00 0.00 N ATOM 1196 CA VAL A 81 -5.781 -1.913 2.416 1.00 0.00 C ATOM 1197 C VAL A 81 -5.039 -2.701 3.491 1.00 0.00 C ATOM 1198 O VAL A 81 -4.583 -3.818 3.252 1.00 0.00 O ATOM 1199 CB VAL A 81 -4.872 -0.777 1.910 1.00 0.00 C ATOM 1200 CG1 VAL A 81 -3.499 -1.316 1.537 1.00 0.00 C ATOM 1201 CG2 VAL A 81 -5.514 -0.068 0.727 1.00 0.00 C ATOM 0 H VAL A 81 -7.231 -0.421 2.681 1.00 0.00 H new ATOM 0 HA VAL A 81 -6.021 -2.575 1.584 1.00 0.00 H new ATOM 0 HB VAL A 81 -4.745 -0.052 2.714 1.00 0.00 H new ATOM 0 HG11 VAL A 81 -2.871 -0.499 1.182 1.00 0.00 H new ATOM 0 HG12 VAL A 81 -3.038 -1.774 2.412 1.00 0.00 H new ATOM 0 HG13 VAL A 81 -3.603 -2.062 0.749 1.00 0.00 H new ATOM 0 HG21 VAL A 81 -4.858 0.732 0.382 1.00 0.00 H new ATOM 0 HG22 VAL A 81 -5.673 -0.781 -0.082 1.00 0.00 H new ATOM 0 HG23 VAL A 81 -6.472 0.354 1.032 1.00 0.00 H new ATOM 1211 N ASN A 82 -4.923 -2.110 4.676 1.00 0.00 N ATOM 1212 CA ASN A 82 -4.237 -2.758 5.788 1.00 0.00 C ATOM 1213 C ASN A 82 -4.666 -4.216 5.918 1.00 0.00 C ATOM 1214 O ASN A 82 -5.635 -4.530 6.607 1.00 0.00 O ATOM 1215 CB ASN A 82 -4.522 -2.012 7.094 1.00 0.00 C ATOM 1216 CG ASN A 82 -3.685 -2.528 8.248 1.00 0.00 C ATOM 1217 OD1 ASN A 82 -3.419 -3.726 8.350 1.00 0.00 O ATOM 1218 ND2 ASN A 82 -3.267 -1.623 9.126 1.00 0.00 N ATOM 0 H ASN A 82 -5.295 -1.185 4.891 1.00 0.00 H new ATOM 0 HA ASN A 82 -3.166 -2.730 5.587 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -4.325 -0.949 6.953 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -5.579 -2.110 7.342 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -2.701 -1.910 9.925 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -3.512 -0.641 9.001 1.00 0.00 H new ATOM 1225 N GLY A 83 -3.936 -5.103 5.249 1.00 0.00 N ATOM 1226 CA GLY A 83 -4.256 -6.518 5.303 1.00 0.00 C ATOM 1227 C GLY A 83 -4.671 -7.070 3.954 1.00 0.00 C ATOM 1228 O GLY A 83 -5.253 -8.152 3.868 1.00 0.00 O ATOM 0 H GLY A 83 -3.129 -4.868 4.671 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -3.389 -7.070 5.667 1.00 0.00 H new ATOM 0 HA3 GLY A 83 -5.060 -6.678 6.021 1.00 0.00 H new ATOM 1232 N THR A 84 -4.372 -6.325 2.893 1.00 0.00 N ATOM 1233 CA THR A 84 -4.721 -6.744 1.542 1.00 0.00 C ATOM 1234 C THR A 84 -3.498 -7.267 0.797 1.00 0.00 C ATOM 1235 O THR A 84 -2.361 -7.047 1.215 1.00 0.00 O ATOM 1236 CB THR A 84 -5.342 -5.588 0.737 1.00 0.00 C ATOM 1237 OG1 THR A 84 -4.405 -4.511 0.622 1.00 0.00 O ATOM 1238 CG2 THR A 84 -6.615 -5.088 1.403 1.00 0.00 C ATOM 0 H THR A 84 -3.889 -5.428 2.945 1.00 0.00 H new ATOM 0 HA THR A 84 -5.455 -7.544 1.639 1.00 0.00 H new ATOM 0 HB THR A 84 -5.591 -5.960 -0.257 1.00 0.00 H new ATOM 0 HG1 THR A 84 -4.284 -4.088 1.498 1.00 0.00 H new ATOM 0 HG21 THR A 84 -7.036 -4.271 0.816 1.00 0.00 H new ATOM 0 HG22 THR A 84 -7.338 -5.902 1.463 1.00 0.00 H new ATOM 0 HG23 THR A 84 -6.385 -4.732 2.407 1.00 0.00 H new ATOM 1246 N THR A 85 -3.738 -7.960 -0.313 1.00 0.00 N ATOM 1247 CA THR A 85 -2.657 -8.515 -1.117 1.00 0.00 C ATOM 1248 C THR A 85 -2.648 -7.913 -2.517 1.00 0.00 C ATOM 1249 O THR A 85 -3.604 -8.072 -3.277 1.00 0.00 O ATOM 1250 CB THR A 85 -2.770 -10.047 -1.230 1.00 0.00 C ATOM 1251 OG1 THR A 85 -2.975 -10.620 0.066 1.00 0.00 O ATOM 1252 CG2 THR A 85 -1.516 -10.637 -1.857 1.00 0.00 C ATOM 0 H THR A 85 -4.673 -8.150 -0.675 1.00 0.00 H new ATOM 0 HA THR A 85 -1.725 -8.263 -0.610 1.00 0.00 H new ATOM 0 HB THR A 85 -3.622 -10.280 -1.869 1.00 0.00 H new ATOM 0 HG1 THR A 85 -3.048 -11.594 -0.015 1.00 0.00 H new ATOM 0 HG21 THR A 85 -1.619 -11.720 -1.926 1.00 0.00 H new ATOM 0 HG22 THR A 85 -1.378 -10.221 -2.855 1.00 0.00 H new ATOM 0 HG23 THR A 85 -0.651 -10.394 -1.239 1.00 0.00 H new ATOM 1260 N ILE A 86 -1.564 -7.223 -2.852 1.00 0.00 N ATOM 1261 CA ILE A 86 -1.432 -6.598 -4.163 1.00 0.00 C ATOM 1262 C ILE A 86 -0.350 -7.283 -4.991 1.00 0.00 C ATOM 1263 O ILE A 86 0.806 -7.362 -4.576 1.00 0.00 O ATOM 1264 CB ILE A 86 -1.096 -5.100 -4.041 1.00 0.00 C ATOM 1265 CG1 ILE A 86 -2.192 -4.372 -3.259 1.00 0.00 C ATOM 1266 CG2 ILE A 86 -0.923 -4.482 -5.421 1.00 0.00 C ATOM 1267 CD1 ILE A 86 -1.903 -2.904 -3.040 1.00 0.00 C ATOM 0 H ILE A 86 -0.764 -7.082 -2.235 1.00 0.00 H new ATOM 0 HA ILE A 86 -2.394 -6.707 -4.663 1.00 0.00 H new ATOM 0 HB ILE A 86 -0.157 -4.996 -3.497 1.00 0.00 H new ATOM 0 HG12 ILE A 86 -3.137 -4.472 -3.794 1.00 0.00 H new ATOM 0 HG13 ILE A 86 -2.320 -4.857 -2.291 1.00 0.00 H new ATOM 0 HG21 ILE A 86 -0.686 -3.423 -5.318 1.00 0.00 H new ATOM 0 HG22 ILE A 86 -0.112 -4.986 -5.946 1.00 0.00 H new ATOM 0 HG23 ILE A 86 -1.847 -4.594 -5.988 1.00 0.00 H new ATOM 0 HD11 ILE A 86 -2.721 -2.452 -2.480 1.00 0.00 H new ATOM 0 HD12 ILE A 86 -0.975 -2.796 -2.478 1.00 0.00 H new ATOM 0 HD13 ILE A 86 -1.804 -2.405 -4.004 1.00 0.00 H new ATOM 1279 N GLU A 87 -0.734 -7.777 -6.164 1.00 0.00 N ATOM 1280 CA GLU A 87 0.204 -8.454 -7.052 1.00 0.00 C ATOM 1281 C GLU A 87 0.870 -9.630 -6.344 1.00 0.00 C ATOM 1282 O GLU A 87 1.984 -10.024 -6.684 1.00 0.00 O ATOM 1283 CB GLU A 87 1.269 -7.474 -7.548 1.00 0.00 C ATOM 1284 CG GLU A 87 0.736 -6.439 -8.525 1.00 0.00 C ATOM 1285 CD GLU A 87 0.732 -6.936 -9.958 1.00 0.00 C ATOM 1286 OE1 GLU A 87 1.827 -7.051 -10.548 1.00 0.00 O ATOM 1287 OE2 GLU A 87 -0.365 -7.209 -10.487 1.00 0.00 O ATOM 0 H GLU A 87 -1.688 -7.721 -6.521 1.00 0.00 H new ATOM 0 HA GLU A 87 -0.355 -8.835 -7.907 1.00 0.00 H new ATOM 0 HB2 GLU A 87 1.706 -6.961 -6.691 1.00 0.00 H new ATOM 0 HB3 GLU A 87 2.071 -8.035 -8.027 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -0.278 -6.162 -8.238 1.00 0.00 H new ATOM 0 HG3 GLU A 87 1.343 -5.536 -8.459 1.00 0.00 H new ATOM 1294 N GLY A 88 0.178 -10.186 -5.353 1.00 0.00 N ATOM 1295 CA GLY A 88 0.717 -11.311 -4.611 1.00 0.00 C ATOM 1296 C GLY A 88 1.630 -10.877 -3.482 1.00 0.00 C ATOM 1297 O GLY A 88 2.359 -11.691 -2.914 1.00 0.00 O ATOM 0 H GLY A 88 -0.746 -9.877 -5.051 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -0.104 -11.901 -4.204 1.00 0.00 H new ATOM 0 HA3 GLY A 88 1.269 -11.960 -5.291 1.00 0.00 H new ATOM 1301 N HIS A 89 1.594 -9.589 -3.156 1.00 0.00 N ATOM 1302 CA HIS A 89 2.425 -9.047 -2.087 1.00 0.00 C ATOM 1303 C HIS A 89 1.569 -8.355 -1.030 1.00 0.00 C ATOM 1304 O HIS A 89 0.836 -7.412 -1.329 1.00 0.00 O ATOM 1305 CB HIS A 89 3.447 -8.062 -2.657 1.00 0.00 C ATOM 1306 CG HIS A 89 4.380 -8.676 -3.654 1.00 0.00 C ATOM 1307 ND1 HIS A 89 5.511 -9.376 -3.294 1.00 0.00 N ATOM 1308 CD2 HIS A 89 4.342 -8.694 -5.007 1.00 0.00 C ATOM 1309 CE1 HIS A 89 6.131 -9.797 -4.382 1.00 0.00 C ATOM 1310 NE2 HIS A 89 5.442 -9.396 -5.435 1.00 0.00 N ATOM 0 H HIS A 89 0.998 -8.901 -3.617 1.00 0.00 H new ATOM 0 HA HIS A 89 2.953 -9.876 -1.615 1.00 0.00 H new ATOM 0 HB2 HIS A 89 2.917 -7.235 -3.129 1.00 0.00 H new ATOM 0 HB3 HIS A 89 4.030 -7.641 -1.838 1.00 0.00 H new ATOM 0 HD2 HIS A 89 3.588 -8.241 -5.633 1.00 0.00 H new ATOM 0 HE1 HIS A 89 7.045 -10.371 -4.406 1.00 0.00 H new ATOM 0 HE2 HIS A 89 5.687 -9.578 -6.408 1.00 0.00 H new ATOM 1318 N VAL A 90 1.666 -8.832 0.207 1.00 0.00 N ATOM 1319 CA VAL A 90 0.901 -8.260 1.308 1.00 0.00 C ATOM 1320 C VAL A 90 1.345 -6.832 1.602 1.00 0.00 C ATOM 1321 O VAL A 90 2.456 -6.600 2.079 1.00 0.00 O ATOM 1322 CB VAL A 90 1.044 -9.103 2.589 1.00 0.00 C ATOM 1323 CG1 VAL A 90 2.500 -9.163 3.030 1.00 0.00 C ATOM 1324 CG2 VAL A 90 0.166 -8.544 3.697 1.00 0.00 C ATOM 0 H VAL A 90 2.267 -9.613 0.471 1.00 0.00 H new ATOM 0 HA VAL A 90 -0.144 -8.257 0.998 1.00 0.00 H new ATOM 0 HB VAL A 90 0.712 -10.119 2.372 1.00 0.00 H new ATOM 0 HG11 VAL A 90 2.581 -9.763 3.937 1.00 0.00 H new ATOM 0 HG12 VAL A 90 3.101 -9.615 2.241 1.00 0.00 H new ATOM 0 HG13 VAL A 90 2.862 -8.154 3.229 1.00 0.00 H new ATOM 0 HG21 VAL A 90 0.280 -9.153 4.594 1.00 0.00 H new ATOM 0 HG22 VAL A 90 0.463 -7.518 3.914 1.00 0.00 H new ATOM 0 HG23 VAL A 90 -0.876 -8.560 3.378 1.00 0.00 H new ATOM 1334 N VAL A 91 0.468 -5.874 1.314 1.00 0.00 N ATOM 1335 CA VAL A 91 0.768 -4.468 1.549 1.00 0.00 C ATOM 1336 C VAL A 91 0.437 -4.065 2.982 1.00 0.00 C ATOM 1337 O VAL A 91 -0.453 -4.639 3.609 1.00 0.00 O ATOM 1338 CB VAL A 91 -0.011 -3.558 0.579 1.00 0.00 C ATOM 1339 CG1 VAL A 91 0.457 -3.777 -0.851 1.00 0.00 C ATOM 1340 CG2 VAL A 91 -1.507 -3.804 0.704 1.00 0.00 C ATOM 0 H VAL A 91 -0.456 -6.048 0.918 1.00 0.00 H new ATOM 0 HA VAL A 91 1.837 -4.341 1.377 1.00 0.00 H new ATOM 0 HB VAL A 91 0.186 -2.519 0.844 1.00 0.00 H new ATOM 0 HG11 VAL A 91 -0.104 -3.126 -1.521 1.00 0.00 H new ATOM 0 HG12 VAL A 91 1.519 -3.545 -0.926 1.00 0.00 H new ATOM 0 HG13 VAL A 91 0.292 -4.817 -1.133 1.00 0.00 H new ATOM 0 HG21 VAL A 91 -2.042 -3.153 0.012 1.00 0.00 H new ATOM 0 HG22 VAL A 91 -1.726 -4.845 0.466 1.00 0.00 H new ATOM 0 HG23 VAL A 91 -1.827 -3.590 1.724 1.00 0.00 H new ATOM 1350 N LYS A 92 1.159 -3.075 3.495 1.00 0.00 N ATOM 1351 CA LYS A 92 0.943 -2.595 4.854 1.00 0.00 C ATOM 1352 C LYS A 92 0.616 -1.104 4.858 1.00 0.00 C ATOM 1353 O LYS A 92 1.462 -0.273 4.528 1.00 0.00 O ATOM 1354 CB LYS A 92 2.180 -2.858 5.714 1.00 0.00 C ATOM 1355 CG LYS A 92 2.042 -4.066 6.626 1.00 0.00 C ATOM 1356 CD LYS A 92 3.391 -4.517 7.161 1.00 0.00 C ATOM 1357 CE LYS A 92 3.346 -5.962 7.635 1.00 0.00 C ATOM 1358 NZ LYS A 92 4.663 -6.413 8.165 1.00 0.00 N ATOM 0 H LYS A 92 1.900 -2.589 2.989 1.00 0.00 H new ATOM 0 HA LYS A 92 0.096 -3.137 5.273 1.00 0.00 H new ATOM 0 HB2 LYS A 92 3.041 -3.002 5.062 1.00 0.00 H new ATOM 0 HB3 LYS A 92 2.384 -1.976 6.321 1.00 0.00 H new ATOM 0 HG2 LYS A 92 1.383 -3.821 7.459 1.00 0.00 H new ATOM 0 HG3 LYS A 92 1.574 -4.885 6.079 1.00 0.00 H new ATOM 0 HD2 LYS A 92 4.147 -4.411 6.382 1.00 0.00 H new ATOM 0 HD3 LYS A 92 3.691 -3.871 7.986 1.00 0.00 H new ATOM 0 HE2 LYS A 92 2.587 -6.066 8.411 1.00 0.00 H new ATOM 0 HE3 LYS A 92 3.047 -6.606 6.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 4.591 -7.402 8.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 5.382 -6.338 7.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 4.937 -5.814 8.970 1.00 0.00 H new ATOM 1372 N CYS A 93 -0.614 -0.774 5.235 1.00 0.00 N ATOM 1373 CA CYS A 93 -1.052 0.616 5.283 1.00 0.00 C ATOM 1374 C CYS A 93 -0.920 1.180 6.694 1.00 0.00 C ATOM 1375 O CYS A 93 -1.514 0.660 7.639 1.00 0.00 O ATOM 1376 CB CYS A 93 -2.501 0.733 4.807 1.00 0.00 C ATOM 1377 SG CYS A 93 -2.680 1.460 3.161 1.00 0.00 S ATOM 0 H CYS A 93 -1.326 -1.450 5.512 1.00 0.00 H new ATOM 0 HA CYS A 93 -0.411 1.196 4.619 1.00 0.00 H new ATOM 0 HB2 CYS A 93 -2.953 -0.259 4.806 1.00 0.00 H new ATOM 0 HB3 CYS A 93 -3.060 1.337 5.522 1.00 0.00 H new ATOM 0 HG CYS A 93 -3.893 1.904 3.012 1.00 0.00 H new ATOM 1383 N TYR A 94 -0.138 2.244 6.830 1.00 0.00 N ATOM 1384 CA TYR A 94 0.075 2.876 8.127 1.00 0.00 C ATOM 1385 C TYR A 94 -0.045 4.393 8.019 1.00 0.00 C ATOM 1386 O TYR A 94 -0.330 4.930 6.950 1.00 0.00 O ATOM 1387 CB TYR A 94 1.450 2.500 8.681 1.00 0.00 C ATOM 1388 CG TYR A 94 1.633 1.013 8.889 1.00 0.00 C ATOM 1389 CD1 TYR A 94 0.688 0.267 9.581 1.00 0.00 C ATOM 1390 CD2 TYR A 94 2.752 0.355 8.391 1.00 0.00 C ATOM 1391 CE1 TYR A 94 0.852 -1.092 9.774 1.00 0.00 C ATOM 1392 CE2 TYR A 94 2.923 -1.003 8.578 1.00 0.00 C ATOM 1393 CZ TYR A 94 1.971 -1.721 9.270 1.00 0.00 C ATOM 1394 OH TYR A 94 2.137 -3.074 9.459 1.00 0.00 O ATOM 0 H TYR A 94 0.360 2.688 6.058 1.00 0.00 H new ATOM 0 HA TYR A 94 -0.695 2.516 8.810 1.00 0.00 H new ATOM 0 HB2 TYR A 94 2.219 2.860 7.997 1.00 0.00 H new ATOM 0 HB3 TYR A 94 1.602 3.013 9.631 1.00 0.00 H new ATOM 0 HD1 TYR A 94 -0.190 0.757 9.975 1.00 0.00 H new ATOM 0 HD2 TYR A 94 3.500 0.915 7.849 1.00 0.00 H new ATOM 0 HE1 TYR A 94 0.109 -1.658 10.316 1.00 0.00 H new ATOM 0 HE2 TYR A 94 3.798 -1.499 8.184 1.00 0.00 H new ATOM 0 HH TYR A 94 1.261 -3.498 9.573 1.00 0.00 H new ATOM 1404 N TRP A 95 0.175 5.077 9.137 1.00 0.00 N ATOM 1405 CA TRP A 95 0.092 6.533 9.170 1.00 0.00 C ATOM 1406 C TRP A 95 1.467 7.160 8.965 1.00 0.00 C ATOM 1407 O TRP A 95 2.193 7.415 9.923 1.00 0.00 O ATOM 1408 CB TRP A 95 -0.502 7.000 10.500 1.00 0.00 C ATOM 1409 CG TRP A 95 -1.998 6.932 10.538 1.00 0.00 C ATOM 1410 CD1 TRP A 95 -2.763 6.166 11.372 1.00 0.00 C ATOM 1411 CD2 TRP A 95 -2.911 7.656 9.706 1.00 0.00 C ATOM 1412 NE1 TRP A 95 -4.095 6.371 11.108 1.00 0.00 N ATOM 1413 CE2 TRP A 95 -4.213 7.281 10.090 1.00 0.00 C ATOM 1414 CE3 TRP A 95 -2.755 8.586 8.675 1.00 0.00 C ATOM 1415 CZ2 TRP A 95 -5.349 7.803 9.478 1.00 0.00 C ATOM 1416 CZ3 TRP A 95 -3.883 9.103 8.068 1.00 0.00 C ATOM 1417 CH2 TRP A 95 -5.167 8.712 8.472 1.00 0.00 C ATOM 0 H TRP A 95 0.412 4.647 10.031 1.00 0.00 H new ATOM 0 HA TRP A 95 -0.559 6.855 8.357 1.00 0.00 H new ATOM 0 HB2 TRP A 95 -0.097 6.388 11.306 1.00 0.00 H new ATOM 0 HB3 TRP A 95 -0.187 8.026 10.690 1.00 0.00 H new ATOM 0 HD1 TRP A 95 -2.377 5.498 12.128 1.00 0.00 H new ATOM 0 HE1 TRP A 95 -4.871 5.919 11.591 1.00 0.00 H new ATOM 0 HE3 TRP A 95 -1.770 8.895 8.358 1.00 0.00 H new ATOM 0 HZ2 TRP A 95 -6.339 7.501 9.786 1.00 0.00 H new ATOM 0 HZ3 TRP A 95 -3.774 9.821 7.268 1.00 0.00 H new ATOM 0 HH2 TRP A 95 -6.029 9.137 7.980 1.00 0.00 H new ATOM 1428 N GLY A 96 1.817 7.409 7.706 1.00 0.00 N ATOM 1429 CA GLY A 96 3.104 8.006 7.399 1.00 0.00 C ATOM 1430 C GLY A 96 3.553 8.993 8.456 1.00 0.00 C ATOM 1431 O GLY A 96 3.185 10.168 8.417 1.00 0.00 O ATOM 0 H GLY A 96 1.233 7.208 6.894 1.00 0.00 H new ATOM 0 HA2 GLY A 96 3.852 7.219 7.301 1.00 0.00 H new ATOM 0 HA3 GLY A 96 3.045 8.512 6.435 1.00 0.00 H new