USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 465 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 34 ASN : amide:sc= -1.07 X(o=-1.1,f=-0.77!) USER MOD Set 1.2: A 57 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 46 SER OG : rot -131:sc= -0.218 USER MOD Set 2.2: A 65 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 45 CYS SG : rot 160:sc= -0.296 USER MOD Set 3.2: A 48 CYS SG : rot -47:sc= -0.145 USER MOD Set 3.3: A 50 ASN : amide:sc= -0.479 X(o=-9.7,f=-10) USER MOD Set 3.4: A 66 CYS SG : rot -131:sc= 0.636 USER MOD Set 3.5: A 69 HIS : no HD1:sc= -9.42! C(o=-9.7!,f=-10!) USER MOD Set 4.1: A 18 CYS SG : rot 100:sc= 0.0346 USER MOD Set 4.2: A 21 CYS SG : rot -48:sc= -1.26 USER MOD Set 4.3: A 39 HIS : no HE2:sc= -1.2 K(o=-3.8,f=-5.7!) USER MOD Set 4.4: A 42 CYS SG : rot 167:sc= -1.4! USER MOD Single : A 17 THR OG1 : rot 180:sc=-0.00108 USER MOD Single : A 22 GLN : amide:sc= -0.0124 X(o=-0.012,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.00136 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.027) USER MOD Single : A 36 GLN :FLIP amide:sc= -2.37! C(o=-3.2!,f=-2.4!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -1.35 K(o=-1.3,f=-3.2!) USER MOD Single : A 51 LYS NZ :NH3+ 156:sc= -0.0051 (180deg=-0.969) USER MOD Single : A 53 SER OG : rot 180:sc= -0.0584 USER MOD Single : A 56 THR OG1 : rot -49:sc= 0.605 USER MOD Single : A 59 SER OG : rot 53:sc= 0.564 USER MOD Single : A 61 HIS : no HE2:sc= -7.65! C(o=-7.7!,f=-10!) USER MOD Single : A 67 LYS NZ :NH3+ -115:sc= -0.533 (180deg=-1.75) USER MOD Single : A 71 ASN : amide:sc= -0.949! C(o=-0.95!,f=-1.1!) USER MOD Single : A 72 GLN : amide:sc= -0.0168 K(o=-0.017,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 200 N GLU A 16 -14.573 -4.524 -13.548 1.00 0.00 N ATOM 201 CA GLU A 16 -13.293 -4.419 -12.856 1.00 0.00 C ATOM 202 C GLU A 16 -13.480 -3.854 -11.451 1.00 0.00 C ATOM 203 O GLU A 16 -14.476 -3.190 -11.163 1.00 0.00 O ATOM 204 CB GLU A 16 -12.330 -3.535 -13.650 1.00 0.00 C ATOM 205 CG GLU A 16 -11.688 -4.242 -14.832 1.00 0.00 C ATOM 206 CD GLU A 16 -10.382 -3.599 -15.257 1.00 0.00 C ATOM 207 OE1 GLU A 16 -10.295 -2.354 -15.224 1.00 0.00 O ATOM 208 OE2 GLU A 16 -9.447 -4.342 -15.623 1.00 0.00 O ATOM 0 HA GLU A 16 -12.870 -5.420 -12.773 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -12.868 -2.658 -14.011 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -11.546 -3.176 -12.983 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -11.508 -5.285 -14.572 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -12.381 -4.238 -15.673 1.00 0.00 H new ATOM 215 N THR A 17 -12.513 -4.122 -10.578 1.00 0.00 N ATOM 216 CA THR A 17 -12.570 -3.643 -9.203 1.00 0.00 C ATOM 217 C THR A 17 -11.195 -3.198 -8.719 1.00 0.00 C ATOM 218 O THR A 17 -10.172 -3.740 -9.138 1.00 0.00 O ATOM 219 CB THR A 17 -13.111 -4.727 -8.252 1.00 0.00 C ATOM 220 OG1 THR A 17 -14.008 -5.593 -8.956 1.00 0.00 O ATOM 221 CG2 THR A 17 -13.829 -4.098 -7.068 1.00 0.00 C ATOM 0 H THR A 17 -11.681 -4.669 -10.800 1.00 0.00 H new ATOM 0 HA THR A 17 -13.249 -2.791 -9.193 1.00 0.00 H new ATOM 0 HB THR A 17 -12.267 -5.306 -7.878 1.00 0.00 H new ATOM 0 HG1 THR A 17 -14.346 -6.280 -8.345 1.00 0.00 H new ATOM 0 HG21 THR A 17 -14.202 -4.883 -6.410 1.00 0.00 H new ATOM 0 HG22 THR A 17 -13.135 -3.463 -6.517 1.00 0.00 H new ATOM 0 HG23 THR A 17 -14.665 -3.497 -7.427 1.00 0.00 H new ATOM 229 N CYS A 18 -11.177 -2.207 -7.833 1.00 0.00 N ATOM 230 CA CYS A 18 -9.927 -1.689 -7.290 1.00 0.00 C ATOM 231 C CYS A 18 -9.324 -2.665 -6.285 1.00 0.00 C ATOM 232 O CYS A 18 -10.025 -3.202 -5.427 1.00 0.00 O ATOM 233 CB CYS A 18 -10.161 -0.332 -6.623 1.00 0.00 C ATOM 234 SG CYS A 18 -8.645 0.456 -5.990 1.00 0.00 S ATOM 0 H CYS A 18 -12.014 -1.747 -7.476 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.225 -1.565 -8.115 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.633 0.338 -7.342 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.863 -0.460 -5.799 1.00 0.00 H new ATOM 0 HG CYS A 18 -8.240 1.358 -6.834 1.00 0.00 H new ATOM 239 N VAL A 19 -8.019 -2.891 -6.398 1.00 0.00 N ATOM 240 CA VAL A 19 -7.320 -3.801 -5.499 1.00 0.00 C ATOM 241 C VAL A 19 -6.800 -3.067 -4.268 1.00 0.00 C ATOM 242 O VAL A 19 -5.926 -3.566 -3.559 1.00 0.00 O ATOM 243 CB VAL A 19 -6.140 -4.494 -6.207 1.00 0.00 C ATOM 244 CG1 VAL A 19 -6.639 -5.361 -7.352 1.00 0.00 C ATOM 245 CG2 VAL A 19 -5.139 -3.462 -6.705 1.00 0.00 C ATOM 0 H VAL A 19 -7.425 -2.456 -7.104 1.00 0.00 H new ATOM 0 HA VAL A 19 -8.042 -4.556 -5.189 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.635 -5.140 -5.488 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.791 -5.842 -7.840 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -7.315 -6.123 -6.964 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -7.169 -4.740 -8.074 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.312 -3.968 -7.203 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.629 -2.790 -7.409 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -4.758 -2.888 -5.861 1.00 0.00 H new ATOM 255 N GLU A 20 -7.344 -1.879 -4.020 1.00 0.00 N ATOM 256 CA GLU A 20 -6.933 -1.076 -2.875 1.00 0.00 C ATOM 257 C GLU A 20 -8.111 -0.822 -1.939 1.00 0.00 C ATOM 258 O GLU A 20 -8.022 -1.053 -0.732 1.00 0.00 O ATOM 259 CB GLU A 20 -6.343 0.256 -3.342 1.00 0.00 C ATOM 260 CG GLU A 20 -5.100 0.102 -4.202 1.00 0.00 C ATOM 261 CD GLU A 20 -4.151 1.277 -4.071 1.00 0.00 C ATOM 262 OE1 GLU A 20 -3.598 1.472 -2.968 1.00 0.00 O ATOM 263 OE2 GLU A 20 -3.960 2.002 -5.070 1.00 0.00 O ATOM 0 H GLU A 20 -8.069 -1.452 -4.596 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.170 -1.631 -2.330 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -7.100 0.801 -3.906 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.098 0.861 -2.469 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.580 -0.814 -3.921 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.396 -0.007 -5.245 1.00 0.00 H new ATOM 270 N CYS A 21 -9.216 -0.345 -2.503 1.00 0.00 N ATOM 271 CA CYS A 21 -10.412 -0.058 -1.721 1.00 0.00 C ATOM 272 C CYS A 21 -11.512 -1.074 -2.017 1.00 0.00 C ATOM 273 O CYS A 21 -12.506 -1.153 -1.296 1.00 0.00 O ATOM 274 CB CYS A 21 -10.915 1.356 -2.019 1.00 0.00 C ATOM 275 SG CYS A 21 -11.278 1.660 -3.778 1.00 0.00 S ATOM 0 H CYS A 21 -9.307 -0.149 -3.500 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.151 -0.128 -0.665 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.817 1.540 -1.436 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.167 2.074 -1.684 1.00 0.00 H new ATOM 0 HG CYS A 21 -10.282 1.247 -4.504 1.00 0.00 H new ATOM 280 N GLN A 22 -11.325 -1.847 -3.082 1.00 0.00 N ATOM 281 CA GLN A 22 -12.301 -2.857 -3.473 1.00 0.00 C ATOM 282 C GLN A 22 -13.585 -2.206 -3.977 1.00 0.00 C ATOM 283 O GLN A 22 -14.683 -2.555 -3.542 1.00 0.00 O ATOM 284 CB GLN A 22 -12.612 -3.780 -2.293 1.00 0.00 C ATOM 285 CG GLN A 22 -11.373 -4.357 -1.629 1.00 0.00 C ATOM 286 CD GLN A 22 -10.697 -5.417 -2.477 1.00 0.00 C ATOM 287 OE1 GLN A 22 -11.217 -6.521 -2.642 1.00 0.00 O ATOM 288 NE2 GLN A 22 -9.531 -5.086 -3.020 1.00 0.00 N ATOM 0 H GLN A 22 -10.507 -1.793 -3.689 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.872 -3.447 -4.283 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -13.187 -3.226 -1.551 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -13.243 -4.599 -2.639 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.666 -3.553 -1.427 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -11.648 -4.788 -0.667 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.137 -4.159 -2.857 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -9.030 -5.758 -3.600 1.00 0.00 H new ATOM 297 N LYS A 23 -13.441 -1.258 -4.897 1.00 0.00 N ATOM 298 CA LYS A 23 -14.588 -0.558 -5.462 1.00 0.00 C ATOM 299 C LYS A 23 -14.580 -0.641 -6.985 1.00 0.00 C ATOM 300 O LYS A 23 -13.551 -0.417 -7.624 1.00 0.00 O ATOM 301 CB LYS A 23 -14.586 0.907 -5.020 1.00 0.00 C ATOM 302 CG LYS A 23 -15.335 1.152 -3.721 1.00 0.00 C ATOM 303 CD LYS A 23 -14.585 0.581 -2.529 1.00 0.00 C ATOM 304 CE LYS A 23 -15.334 0.829 -1.229 1.00 0.00 C ATOM 305 NZ LYS A 23 -15.191 2.238 -0.767 1.00 0.00 N ATOM 0 H LYS A 23 -12.540 -0.957 -5.267 1.00 0.00 H new ATOM 0 HA LYS A 23 -15.494 -1.041 -5.094 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -13.555 1.241 -4.904 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -15.032 1.516 -5.807 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -15.482 2.223 -3.581 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -16.325 0.700 -3.780 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -14.440 -0.490 -2.668 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -13.594 1.032 -2.471 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -16.390 0.598 -1.368 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.959 0.154 -0.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.716 2.367 0.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -14.185 2.451 -0.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -15.572 2.881 -1.490 1.00 0.00 H new ATOM 319 N THR A 24 -15.733 -0.962 -7.562 1.00 0.00 N ATOM 320 CA THR A 24 -15.859 -1.073 -9.010 1.00 0.00 C ATOM 321 C THR A 24 -15.143 0.074 -9.714 1.00 0.00 C ATOM 322 O THR A 24 -15.617 1.210 -9.711 1.00 0.00 O ATOM 323 CB THR A 24 -17.336 -1.086 -9.446 1.00 0.00 C ATOM 324 OG1 THR A 24 -18.065 -2.049 -8.678 1.00 0.00 O ATOM 325 CG2 THR A 24 -17.459 -1.413 -10.927 1.00 0.00 C ATOM 0 H THR A 24 -16.594 -1.150 -7.048 1.00 0.00 H new ATOM 0 HA THR A 24 -15.395 -2.017 -9.296 1.00 0.00 H new ATOM 0 HB THR A 24 -17.752 -0.094 -9.273 1.00 0.00 H new ATOM 0 HG1 THR A 24 -19.004 -2.050 -8.960 1.00 0.00 H new ATOM 0 HG21 THR A 24 -18.511 -1.417 -11.213 1.00 0.00 H new ATOM 0 HG22 THR A 24 -16.927 -0.662 -11.511 1.00 0.00 H new ATOM 0 HG23 THR A 24 -17.027 -2.395 -11.120 1.00 0.00 H new ATOM 333 N VAL A 25 -13.998 -0.231 -10.317 1.00 0.00 N ATOM 334 CA VAL A 25 -13.217 0.775 -11.027 1.00 0.00 C ATOM 335 C VAL A 25 -13.871 1.142 -12.354 1.00 0.00 C ATOM 336 O VAL A 25 -14.127 0.277 -13.192 1.00 0.00 O ATOM 337 CB VAL A 25 -11.781 0.286 -11.292 1.00 0.00 C ATOM 338 CG1 VAL A 25 -11.025 1.289 -12.151 1.00 0.00 C ATOM 339 CG2 VAL A 25 -11.051 0.039 -9.980 1.00 0.00 C ATOM 0 H VAL A 25 -13.591 -1.166 -10.328 1.00 0.00 H new ATOM 0 HA VAL A 25 -13.180 1.657 -10.388 1.00 0.00 H new ATOM 0 HB VAL A 25 -11.832 -0.657 -11.836 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.012 0.926 -12.328 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -11.538 1.411 -13.105 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.982 2.249 -11.637 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -10.038 -0.306 -10.187 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -11.009 0.965 -9.407 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -11.582 -0.719 -9.405 1.00 0.00 H new ATOM 349 N TYR A 26 -14.137 2.430 -12.539 1.00 0.00 N ATOM 350 CA TYR A 26 -14.763 2.913 -13.765 1.00 0.00 C ATOM 351 C TYR A 26 -13.729 3.087 -14.873 1.00 0.00 C ATOM 352 O TYR A 26 -12.525 3.168 -14.626 1.00 0.00 O ATOM 353 CB TYR A 26 -15.481 4.239 -13.508 1.00 0.00 C ATOM 354 CG TYR A 26 -16.920 4.074 -13.076 1.00 0.00 C ATOM 355 CD1 TYR A 26 -17.239 3.449 -11.876 1.00 0.00 C ATOM 356 CD2 TYR A 26 -17.962 4.544 -13.866 1.00 0.00 C ATOM 357 CE1 TYR A 26 -18.553 3.296 -11.477 1.00 0.00 C ATOM 358 CE2 TYR A 26 -19.278 4.396 -13.475 1.00 0.00 C ATOM 359 CZ TYR A 26 -19.569 3.772 -12.280 1.00 0.00 C ATOM 360 OH TYR A 26 -20.879 3.622 -11.887 1.00 0.00 O ATOM 0 H TYR A 26 -13.929 3.159 -11.856 1.00 0.00 H new ATOM 0 HA TYR A 26 -15.492 2.170 -14.088 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -14.941 4.792 -12.740 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -15.450 4.841 -14.416 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -16.446 3.077 -11.245 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -17.739 5.034 -14.802 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -18.783 2.807 -10.542 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -20.075 4.767 -14.102 1.00 0.00 H new ATOM 0 HH TYR A 26 -21.470 4.012 -12.564 1.00 0.00 H new ATOM 370 N PRO A 27 -14.208 3.148 -16.124 1.00 0.00 N ATOM 371 CA PRO A 27 -13.343 3.315 -17.296 1.00 0.00 C ATOM 372 C PRO A 27 -12.720 4.705 -17.362 1.00 0.00 C ATOM 373 O PRO A 27 -11.991 5.024 -18.301 1.00 0.00 O ATOM 374 CB PRO A 27 -14.297 3.100 -18.474 1.00 0.00 C ATOM 375 CG PRO A 27 -15.643 3.455 -17.942 1.00 0.00 C ATOM 376 CD PRO A 27 -15.632 3.059 -16.491 1.00 0.00 C ATOM 0 HA PRO A 27 -12.499 2.625 -17.282 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -14.028 3.730 -19.322 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -14.269 2.068 -18.823 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -15.838 4.522 -18.054 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -16.428 2.929 -18.484 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -16.245 3.728 -15.887 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -16.022 2.052 -16.346 1.00 0.00 H new ATOM 384 N MET A 28 -13.010 5.528 -16.360 1.00 0.00 N ATOM 385 CA MET A 28 -12.476 6.884 -16.305 1.00 0.00 C ATOM 386 C MET A 28 -11.352 6.984 -15.278 1.00 0.00 C ATOM 387 O MET A 28 -10.474 7.839 -15.388 1.00 0.00 O ATOM 388 CB MET A 28 -13.586 7.879 -15.962 1.00 0.00 C ATOM 389 CG MET A 28 -14.375 8.350 -17.172 1.00 0.00 C ATOM 390 SD MET A 28 -15.410 9.782 -16.812 1.00 0.00 S ATOM 391 CE MET A 28 -15.762 10.370 -18.467 1.00 0.00 C ATOM 0 H MET A 28 -13.612 5.280 -15.575 1.00 0.00 H new ATOM 0 HA MET A 28 -12.070 7.128 -17.287 1.00 0.00 H new ATOM 0 HB2 MET A 28 -14.270 7.417 -15.250 1.00 0.00 H new ATOM 0 HB3 MET A 28 -13.146 8.744 -15.466 1.00 0.00 H new ATOM 0 HG2 MET A 28 -13.684 8.599 -17.977 1.00 0.00 H new ATOM 0 HG3 MET A 28 -15.002 7.534 -17.532 1.00 0.00 H new ATOM 0 HE1 MET A 28 -16.395 11.255 -18.412 1.00 0.00 H new ATOM 0 HE2 MET A 28 -14.828 10.622 -18.970 1.00 0.00 H new ATOM 0 HE3 MET A 28 -16.277 9.590 -19.028 1.00 0.00 H new ATOM 401 N GLU A 29 -11.387 6.105 -14.281 1.00 0.00 N ATOM 402 CA GLU A 29 -10.371 6.096 -13.235 1.00 0.00 C ATOM 403 C GLU A 29 -9.641 4.757 -13.197 1.00 0.00 C ATOM 404 O GLU A 29 -9.075 4.376 -12.172 1.00 0.00 O ATOM 405 CB GLU A 29 -11.007 6.382 -11.873 1.00 0.00 C ATOM 406 CG GLU A 29 -12.279 5.591 -11.618 1.00 0.00 C ATOM 407 CD GLU A 29 -13.107 6.167 -10.485 1.00 0.00 C ATOM 408 OE1 GLU A 29 -12.511 6.700 -9.526 1.00 0.00 O ATOM 409 OE2 GLU A 29 -14.351 6.085 -10.559 1.00 0.00 O ATOM 0 H GLU A 29 -12.107 5.391 -14.176 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.647 6.878 -13.461 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.285 6.155 -11.089 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -11.231 7.446 -11.802 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -12.879 5.571 -12.528 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -12.020 4.558 -11.385 1.00 0.00 H new ATOM 416 N ARG A 30 -9.658 4.048 -14.320 1.00 0.00 N ATOM 417 CA ARG A 30 -9.000 2.750 -14.415 1.00 0.00 C ATOM 418 C ARG A 30 -7.521 2.915 -14.753 1.00 0.00 C ATOM 419 O ARG A 30 -7.165 3.270 -15.878 1.00 0.00 O ATOM 420 CB ARG A 30 -9.683 1.884 -15.476 1.00 0.00 C ATOM 421 CG ARG A 30 -9.107 0.482 -15.580 1.00 0.00 C ATOM 422 CD ARG A 30 -9.297 -0.096 -16.973 1.00 0.00 C ATOM 423 NE ARG A 30 -8.833 -1.479 -17.061 1.00 0.00 N ATOM 424 CZ ARG A 30 -8.718 -2.144 -18.204 1.00 0.00 C ATOM 425 NH1 ARG A 30 -9.030 -1.558 -19.351 1.00 0.00 N ATOM 426 NH2 ARG A 30 -8.288 -3.400 -18.202 1.00 0.00 N ATOM 0 H ARG A 30 -10.120 4.350 -15.178 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.082 2.257 -13.446 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.746 1.815 -15.247 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -9.597 2.376 -16.445 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.045 0.505 -15.336 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.588 -0.166 -14.847 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.352 -0.050 -17.244 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.756 0.515 -17.696 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.584 -1.960 -16.197 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.360 -0.593 -19.357 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.940 -2.072 -20.227 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.046 -3.855 -17.322 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.200 -3.910 -19.081 1.00 0.00 H new ATOM 440 N LEU A 31 -6.663 2.654 -13.773 1.00 0.00 N ATOM 441 CA LEU A 31 -5.222 2.774 -13.965 1.00 0.00 C ATOM 442 C LEU A 31 -4.538 1.418 -13.815 1.00 0.00 C ATOM 443 O LEU A 31 -4.426 0.887 -12.710 1.00 0.00 O ATOM 444 CB LEU A 31 -4.634 3.768 -12.962 1.00 0.00 C ATOM 445 CG LEU A 31 -3.108 3.850 -12.914 1.00 0.00 C ATOM 446 CD1 LEU A 31 -2.660 5.266 -12.589 1.00 0.00 C ATOM 447 CD2 LEU A 31 -2.553 2.866 -11.895 1.00 0.00 C ATOM 0 H LEU A 31 -6.940 2.358 -12.837 1.00 0.00 H new ATOM 0 HA LEU A 31 -5.045 3.140 -14.976 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.024 4.759 -13.192 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.995 3.506 -11.967 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.718 3.584 -13.896 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.571 5.305 -12.559 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.027 5.949 -13.356 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.060 5.561 -11.619 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.466 2.938 -11.874 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.951 3.101 -10.908 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.844 1.853 -12.172 1.00 0.00 H new ATOM 459 N LEU A 32 -4.082 0.865 -14.933 1.00 0.00 N ATOM 460 CA LEU A 32 -3.407 -0.428 -14.927 1.00 0.00 C ATOM 461 C LEU A 32 -2.044 -0.327 -14.248 1.00 0.00 C ATOM 462 O LEU A 32 -1.215 0.504 -14.618 1.00 0.00 O ATOM 463 CB LEU A 32 -3.240 -0.946 -16.357 1.00 0.00 C ATOM 464 CG LEU A 32 -3.239 -2.465 -16.524 1.00 0.00 C ATOM 465 CD1 LEU A 32 -2.152 -3.096 -15.668 1.00 0.00 C ATOM 466 CD2 LEU A 32 -4.602 -3.042 -16.169 1.00 0.00 C ATOM 0 H LEU A 32 -4.167 1.292 -15.856 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.023 -1.129 -14.363 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.043 -0.534 -16.968 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.304 -0.556 -16.756 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.030 -2.696 -17.569 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.167 -4.178 -15.800 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.180 -2.707 -15.970 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.329 -2.856 -14.620 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.582 -4.125 -16.294 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.841 -2.800 -15.133 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.360 -2.615 -16.825 1.00 0.00 H new ATOM 478 N ALA A 33 -1.819 -1.181 -13.255 1.00 0.00 N ATOM 479 CA ALA A 33 -0.556 -1.191 -12.528 1.00 0.00 C ATOM 480 C ALA A 33 -0.221 -2.593 -12.029 1.00 0.00 C ATOM 481 O ALA A 33 -0.926 -3.147 -11.187 1.00 0.00 O ATOM 482 CB ALA A 33 -0.610 -0.213 -11.363 1.00 0.00 C ATOM 0 H ALA A 33 -2.495 -1.875 -12.936 1.00 0.00 H new ATOM 0 HA ALA A 33 0.232 -0.880 -13.214 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.340 -0.231 -10.829 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -0.795 0.793 -11.740 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.413 -0.500 -10.684 1.00 0.00 H new ATOM 488 N ASN A 34 0.859 -3.160 -12.556 1.00 0.00 N ATOM 489 CA ASN A 34 1.287 -4.499 -12.164 1.00 0.00 C ATOM 490 C ASN A 34 0.249 -5.541 -12.569 1.00 0.00 C ATOM 491 O ASN A 34 0.013 -6.509 -11.845 1.00 0.00 O ATOM 492 CB ASN A 34 1.526 -4.559 -10.654 1.00 0.00 C ATOM 493 CG ASN A 34 2.580 -3.570 -10.195 1.00 0.00 C ATOM 494 OD1 ASN A 34 2.270 -2.575 -9.541 1.00 0.00 O ATOM 495 ND2 ASN A 34 3.834 -3.841 -10.538 1.00 0.00 N ATOM 0 H ASN A 34 1.454 -2.714 -13.255 1.00 0.00 H new ATOM 0 HA ASN A 34 2.220 -4.722 -12.681 1.00 0.00 H new ATOM 0 HB2 ASN A 34 0.590 -4.357 -10.133 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.833 -5.568 -10.377 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.587 -3.212 -10.258 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.045 -4.678 -11.081 1.00 0.00 H new ATOM 502 N GLN A 35 -0.367 -5.337 -13.728 1.00 0.00 N ATOM 503 CA GLN A 35 -1.379 -6.259 -14.228 1.00 0.00 C ATOM 504 C GLN A 35 -2.581 -6.308 -13.291 1.00 0.00 C ATOM 505 O GLN A 35 -3.190 -7.361 -13.103 1.00 0.00 O ATOM 506 CB GLN A 35 -0.787 -7.660 -14.391 1.00 0.00 C ATOM 507 CG GLN A 35 0.432 -7.704 -15.298 1.00 0.00 C ATOM 508 CD GLN A 35 0.635 -9.063 -15.939 1.00 0.00 C ATOM 509 OE1 GLN A 35 -0.217 -9.543 -16.687 1.00 0.00 O ATOM 510 NE2 GLN A 35 1.768 -9.691 -15.648 1.00 0.00 N ATOM 0 H GLN A 35 -0.183 -4.541 -14.339 1.00 0.00 H new ATOM 0 HA GLN A 35 -1.714 -5.898 -15.201 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -0.513 -8.046 -13.409 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -1.552 -8.324 -14.792 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.326 -6.951 -16.079 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.319 -7.443 -14.721 1.00 0.00 H new ATOM 0 HE21 GLN A 35 2.446 -9.256 -15.023 1.00 0.00 H new ATOM 0 HE22 GLN A 35 1.960 -10.609 -16.050 1.00 0.00 H new ATOM 519 N GLN A 36 -2.917 -5.163 -12.707 1.00 0.00 N ATOM 520 CA GLN A 36 -4.046 -5.076 -11.789 1.00 0.00 C ATOM 521 C GLN A 36 -4.714 -3.707 -11.873 1.00 0.00 C ATOM 522 O GLN A 36 -4.064 -2.706 -12.175 1.00 0.00 O ATOM 523 CB GLN A 36 -3.586 -5.345 -10.355 1.00 0.00 C ATOM 524 CG GLN A 36 -3.563 -6.820 -9.989 1.00 0.00 C ATOM 525 CD GLN A 36 -3.736 -7.055 -8.501 1.00 0.00 C ATOM 526 OE1 GLN A 36 -4.819 -7.728 -8.130 1.00 0.00 O flip ATOM 527 NE2 GLN A 36 -2.906 -6.637 -7.694 1.00 0.00 N flip ATOM 0 H GLN A 36 -2.423 -4.282 -12.853 1.00 0.00 H new ATOM 0 HA GLN A 36 -4.775 -5.833 -12.078 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -2.587 -4.930 -10.219 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -4.246 -4.819 -9.666 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.356 -7.337 -10.529 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -2.619 -7.257 -10.315 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -2.088 -6.124 -8.023 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -3.036 -6.803 -6.696 1.00 0.00 H new ATOM 536 N VAL A 37 -6.015 -3.671 -11.605 1.00 0.00 N ATOM 537 CA VAL A 37 -6.771 -2.425 -11.650 1.00 0.00 C ATOM 538 C VAL A 37 -6.518 -1.584 -10.404 1.00 0.00 C ATOM 539 O VAL A 37 -6.761 -2.028 -9.282 1.00 0.00 O ATOM 540 CB VAL A 37 -8.282 -2.690 -11.780 1.00 0.00 C ATOM 541 CG1 VAL A 37 -9.048 -1.379 -11.881 1.00 0.00 C ATOM 542 CG2 VAL A 37 -8.567 -3.577 -12.983 1.00 0.00 C ATOM 0 H VAL A 37 -6.568 -4.491 -11.354 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.429 -1.878 -12.529 1.00 0.00 H new ATOM 0 HB VAL A 37 -8.619 -3.212 -10.885 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -10.114 -1.587 -11.972 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -8.870 -0.783 -10.986 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -8.710 -0.827 -12.758 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -9.640 -3.754 -13.059 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -8.215 -3.085 -13.890 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -8.050 -4.529 -12.864 1.00 0.00 H new ATOM 552 N PHE A 38 -6.029 -0.365 -10.609 1.00 0.00 N ATOM 553 CA PHE A 38 -5.742 0.539 -9.502 1.00 0.00 C ATOM 554 C PHE A 38 -6.379 1.906 -9.738 1.00 0.00 C ATOM 555 O PHE A 38 -6.534 2.343 -10.878 1.00 0.00 O ATOM 556 CB PHE A 38 -4.231 0.694 -9.319 1.00 0.00 C ATOM 557 CG PHE A 38 -3.604 -0.426 -8.538 1.00 0.00 C ATOM 558 CD1 PHE A 38 -3.596 -0.401 -7.152 1.00 0.00 C ATOM 559 CD2 PHE A 38 -3.024 -1.503 -9.188 1.00 0.00 C ATOM 560 CE1 PHE A 38 -3.020 -1.429 -6.431 1.00 0.00 C ATOM 561 CE2 PHE A 38 -2.447 -2.534 -8.472 1.00 0.00 C ATOM 562 CZ PHE A 38 -2.445 -2.497 -7.091 1.00 0.00 C ATOM 0 H PHE A 38 -5.823 0.019 -11.531 1.00 0.00 H new ATOM 0 HA PHE A 38 -6.168 0.109 -8.596 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.758 0.752 -10.299 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -4.029 1.637 -8.812 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.045 0.431 -6.630 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -3.023 -1.537 -10.267 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -3.019 -1.397 -5.351 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.998 -3.368 -8.991 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.995 -3.302 -6.529 1.00 0.00 H new ATOM 572 N HIS A 39 -6.747 2.576 -8.650 1.00 0.00 N ATOM 573 CA HIS A 39 -7.368 3.893 -8.737 1.00 0.00 C ATOM 574 C HIS A 39 -6.309 4.990 -8.790 1.00 0.00 C ATOM 575 O HIS A 39 -5.473 5.102 -7.893 1.00 0.00 O ATOM 576 CB HIS A 39 -8.298 4.122 -7.545 1.00 0.00 C ATOM 577 CG HIS A 39 -9.709 3.687 -7.794 1.00 0.00 C ATOM 578 ND1 HIS A 39 -10.553 3.260 -6.791 1.00 0.00 N ATOM 579 CD2 HIS A 39 -10.424 3.616 -8.941 1.00 0.00 C ATOM 580 CE1 HIS A 39 -11.726 2.943 -7.310 1.00 0.00 C ATOM 581 NE2 HIS A 39 -11.674 3.151 -8.613 1.00 0.00 N ATOM 0 H HIS A 39 -6.626 2.229 -7.699 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.953 3.932 -9.656 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.908 3.584 -6.681 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -8.293 5.182 -7.289 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -10.310 3.198 -5.802 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -10.076 3.876 -9.930 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -12.581 2.576 -6.762 1.00 0.00 H new ATOM 589 N ILE A 40 -6.351 5.796 -9.845 1.00 0.00 N ATOM 590 CA ILE A 40 -5.395 6.884 -10.014 1.00 0.00 C ATOM 591 C ILE A 40 -5.097 7.565 -8.682 1.00 0.00 C ATOM 592 O ILE A 40 -4.032 8.154 -8.500 1.00 0.00 O ATOM 593 CB ILE A 40 -5.911 7.937 -11.012 1.00 0.00 C ATOM 594 CG1 ILE A 40 -5.864 7.385 -12.439 1.00 0.00 C ATOM 595 CG2 ILE A 40 -5.091 9.214 -10.906 1.00 0.00 C ATOM 596 CD1 ILE A 40 -7.138 6.687 -12.859 1.00 0.00 C ATOM 0 H ILE A 40 -7.037 5.717 -10.596 1.00 0.00 H new ATOM 0 HA ILE A 40 -4.479 6.442 -10.407 1.00 0.00 H new ATOM 0 HB ILE A 40 -6.947 8.172 -10.767 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -5.663 8.204 -13.130 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -5.032 6.686 -12.522 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -5.468 9.949 -11.618 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.170 9.614 -9.895 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -4.047 8.995 -11.129 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -7.033 6.322 -13.881 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -7.330 5.847 -12.191 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -7.971 7.388 -12.808 1.00 0.00 H new ATOM 608 N SER A 41 -6.045 7.478 -7.755 1.00 0.00 N ATOM 609 CA SER A 41 -5.886 8.088 -6.440 1.00 0.00 C ATOM 610 C SER A 41 -5.303 7.089 -5.445 1.00 0.00 C ATOM 611 O SER A 41 -4.279 7.350 -4.812 1.00 0.00 O ATOM 612 CB SER A 41 -7.231 8.608 -5.929 1.00 0.00 C ATOM 613 OG SER A 41 -7.072 9.331 -4.721 1.00 0.00 O ATOM 0 H SER A 41 -6.931 6.991 -7.890 1.00 0.00 H new ATOM 0 HA SER A 41 -5.194 8.925 -6.536 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.687 9.249 -6.683 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.911 7.771 -5.769 1.00 0.00 H new ATOM 0 HG SER A 41 -7.945 9.654 -4.416 1.00 0.00 H new ATOM 619 N CYS A 42 -5.962 5.943 -5.311 1.00 0.00 N ATOM 620 CA CYS A 42 -5.512 4.903 -4.394 1.00 0.00 C ATOM 621 C CYS A 42 -4.029 4.606 -4.594 1.00 0.00 C ATOM 622 O CYS A 42 -3.285 4.428 -3.630 1.00 0.00 O ATOM 623 CB CYS A 42 -6.331 3.627 -4.595 1.00 0.00 C ATOM 624 SG CYS A 42 -8.086 3.788 -4.133 1.00 0.00 S ATOM 0 H CYS A 42 -6.811 5.711 -5.827 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.658 5.263 -3.376 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.268 3.329 -5.642 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -5.884 2.825 -4.008 1.00 0.00 H new ATOM 0 HG CYS A 42 -8.752 2.773 -4.598 1.00 0.00 H new ATOM 629 N PHE A 43 -3.606 4.554 -5.853 1.00 0.00 N ATOM 630 CA PHE A 43 -2.212 4.278 -6.181 1.00 0.00 C ATOM 631 C PHE A 43 -1.276 5.169 -5.369 1.00 0.00 C ATOM 632 O PHE A 43 -1.020 6.316 -5.735 1.00 0.00 O ATOM 633 CB PHE A 43 -1.966 4.490 -7.676 1.00 0.00 C ATOM 634 CG PHE A 43 -0.844 3.655 -8.223 1.00 0.00 C ATOM 635 CD1 PHE A 43 -0.753 2.306 -7.916 1.00 0.00 C ATOM 636 CD2 PHE A 43 0.120 4.218 -9.044 1.00 0.00 C ATOM 637 CE1 PHE A 43 0.279 1.536 -8.417 1.00 0.00 C ATOM 638 CE2 PHE A 43 1.154 3.452 -9.548 1.00 0.00 C ATOM 639 CZ PHE A 43 1.233 2.109 -9.235 1.00 0.00 C ATOM 0 H PHE A 43 -4.209 4.699 -6.663 1.00 0.00 H new ATOM 0 HA PHE A 43 -2.005 3.238 -5.930 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -2.880 4.259 -8.223 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -1.745 5.542 -7.854 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.497 1.852 -7.278 1.00 0.00 H new ATOM 0 HD2 PHE A 43 0.063 5.267 -9.293 1.00 0.00 H new ATOM 0 HE1 PHE A 43 0.340 0.487 -8.169 1.00 0.00 H new ATOM 0 HE2 PHE A 43 1.900 3.903 -10.186 1.00 0.00 H new ATOM 0 HZ PHE A 43 2.039 1.508 -9.629 1.00 0.00 H new ATOM 649 N ARG A 44 -0.769 4.632 -4.264 1.00 0.00 N ATOM 650 CA ARG A 44 0.137 5.377 -3.398 1.00 0.00 C ATOM 651 C ARG A 44 1.032 4.430 -2.604 1.00 0.00 C ATOM 652 O ARG A 44 0.690 3.266 -2.393 1.00 0.00 O ATOM 653 CB ARG A 44 -0.656 6.269 -2.441 1.00 0.00 C ATOM 654 CG ARG A 44 -1.692 7.137 -3.136 1.00 0.00 C ATOM 655 CD ARG A 44 -2.287 8.164 -2.184 1.00 0.00 C ATOM 656 NE ARG A 44 -2.998 9.222 -2.896 1.00 0.00 N ATOM 657 CZ ARG A 44 -3.229 10.426 -2.383 1.00 0.00 C ATOM 658 NH1 ARG A 44 -2.809 10.721 -1.161 1.00 0.00 N ATOM 659 NH2 ARG A 44 -3.883 11.336 -3.093 1.00 0.00 N ATOM 0 H ARG A 44 -0.970 3.684 -3.947 1.00 0.00 H new ATOM 0 HA ARG A 44 0.769 6.003 -4.028 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -1.156 5.642 -1.703 1.00 0.00 H new ATOM 0 HB3 ARG A 44 0.037 6.910 -1.897 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.232 7.647 -3.982 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.486 6.507 -3.537 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -2.971 7.667 -1.496 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -1.492 8.603 -1.582 1.00 0.00 H new ATOM 0 HE ARG A 44 -3.336 9.026 -3.838 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -2.307 10.023 -0.612 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -2.988 11.646 -0.770 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -4.209 11.112 -4.033 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -4.060 12.260 -2.699 1.00 0.00 H new ATOM 673 N CYS A 45 2.180 4.937 -2.167 1.00 0.00 N ATOM 674 CA CYS A 45 3.126 4.138 -1.397 1.00 0.00 C ATOM 675 C CYS A 45 2.463 3.564 -0.148 1.00 0.00 C ATOM 676 O CYS A 45 1.756 4.269 0.572 1.00 0.00 O ATOM 677 CB CYS A 45 4.338 4.984 -1.002 1.00 0.00 C ATOM 678 SG CYS A 45 5.626 4.062 -0.101 1.00 0.00 S ATOM 0 H CYS A 45 2.478 5.898 -2.333 1.00 0.00 H new ATOM 0 HA CYS A 45 3.458 3.310 -2.023 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.777 5.414 -1.902 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.001 5.816 -0.383 1.00 0.00 H new ATOM 0 HG CYS A 45 6.753 4.705 -0.177 1.00 0.00 H new ATOM 683 N SER A 46 2.696 2.279 0.102 1.00 0.00 N ATOM 684 CA SER A 46 2.119 1.609 1.261 1.00 0.00 C ATOM 685 C SER A 46 2.797 2.071 2.548 1.00 0.00 C ATOM 686 O SER A 46 2.504 1.566 3.632 1.00 0.00 O ATOM 687 CB SER A 46 2.251 0.092 1.118 1.00 0.00 C ATOM 688 OG SER A 46 3.574 -0.333 1.397 1.00 0.00 O ATOM 0 H SER A 46 3.280 1.682 -0.483 1.00 0.00 H new ATOM 0 HA SER A 46 1.062 1.871 1.313 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.556 -0.402 1.797 1.00 0.00 H new ATOM 0 HB3 SER A 46 1.975 -0.207 0.107 1.00 0.00 H new ATOM 0 HG SER A 46 3.885 -0.925 0.681 1.00 0.00 H new ATOM 694 N TYR A 47 3.702 3.034 2.420 1.00 0.00 N ATOM 695 CA TYR A 47 4.424 3.563 3.571 1.00 0.00 C ATOM 696 C TYR A 47 4.038 5.015 3.836 1.00 0.00 C ATOM 697 O TYR A 47 3.432 5.332 4.860 1.00 0.00 O ATOM 698 CB TYR A 47 5.933 3.458 3.346 1.00 0.00 C ATOM 699 CG TYR A 47 6.748 3.650 4.605 1.00 0.00 C ATOM 700 CD1 TYR A 47 6.707 4.849 5.305 1.00 0.00 C ATOM 701 CD2 TYR A 47 7.560 2.634 5.093 1.00 0.00 C ATOM 702 CE1 TYR A 47 7.451 5.030 6.456 1.00 0.00 C ATOM 703 CE2 TYR A 47 8.305 2.805 6.243 1.00 0.00 C ATOM 704 CZ TYR A 47 8.248 4.005 6.921 1.00 0.00 C ATOM 705 OH TYR A 47 8.990 4.180 8.066 1.00 0.00 O ATOM 0 H TYR A 47 3.954 3.465 1.530 1.00 0.00 H new ATOM 0 HA TYR A 47 4.151 2.968 4.443 1.00 0.00 H new ATOM 0 HB2 TYR A 47 6.161 2.481 2.921 1.00 0.00 H new ATOM 0 HB3 TYR A 47 6.235 4.204 2.611 1.00 0.00 H new ATOM 0 HD1 TYR A 47 6.083 5.653 4.944 1.00 0.00 H new ATOM 0 HD2 TYR A 47 7.609 1.694 4.564 1.00 0.00 H new ATOM 0 HE1 TYR A 47 7.408 5.969 6.988 1.00 0.00 H new ATOM 0 HE2 TYR A 47 8.929 2.003 6.610 1.00 0.00 H new ATOM 0 HH TYR A 47 9.495 3.362 8.257 1.00 0.00 H new ATOM 715 N CYS A 48 4.392 5.894 2.904 1.00 0.00 N ATOM 716 CA CYS A 48 4.084 7.313 3.034 1.00 0.00 C ATOM 717 C CYS A 48 2.716 7.629 2.434 1.00 0.00 C ATOM 718 O CYS A 48 2.050 8.576 2.849 1.00 0.00 O ATOM 719 CB CYS A 48 5.161 8.155 2.348 1.00 0.00 C ATOM 720 SG CYS A 48 5.555 7.620 0.652 1.00 0.00 S ATOM 0 H CYS A 48 4.893 5.648 2.050 1.00 0.00 H new ATOM 0 HA CYS A 48 4.062 7.559 4.096 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.833 9.194 2.323 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.070 8.122 2.948 1.00 0.00 H new ATOM 0 HG CYS A 48 5.719 6.331 0.631 1.00 0.00 H new ATOM 725 N ASN A 49 2.306 6.829 1.456 1.00 0.00 N ATOM 726 CA ASN A 49 1.019 7.024 0.798 1.00 0.00 C ATOM 727 C ASN A 49 1.028 8.291 -0.052 1.00 0.00 C ATOM 728 O ASN A 49 0.113 9.109 0.025 1.00 0.00 O ATOM 729 CB ASN A 49 -0.101 7.102 1.838 1.00 0.00 C ATOM 730 CG ASN A 49 -1.480 7.071 1.206 1.00 0.00 C ATOM 731 OD1 ASN A 49 -1.766 6.226 0.357 1.00 0.00 O ATOM 732 ND2 ASN A 49 -2.340 7.994 1.618 1.00 0.00 N ATOM 0 H ASN A 49 2.846 6.040 1.101 1.00 0.00 H new ATOM 0 HA ASN A 49 0.840 6.171 0.144 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -0.005 6.269 2.535 1.00 0.00 H new ATOM 0 HB3 ASN A 49 0.009 8.018 2.419 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -3.282 8.023 1.229 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -2.059 8.674 2.324 1.00 0.00 H new ATOM 739 N ASN A 50 2.070 8.445 -0.863 1.00 0.00 N ATOM 740 CA ASN A 50 2.199 9.612 -1.728 1.00 0.00 C ATOM 741 C ASN A 50 1.869 9.256 -3.174 1.00 0.00 C ATOM 742 O ASN A 50 2.477 8.359 -3.759 1.00 0.00 O ATOM 743 CB ASN A 50 3.616 10.182 -1.642 1.00 0.00 C ATOM 744 CG ASN A 50 3.745 11.251 -0.573 1.00 0.00 C ATOM 745 OD1 ASN A 50 3.266 12.373 -0.740 1.00 0.00 O ATOM 746 ND2 ASN A 50 4.395 10.906 0.533 1.00 0.00 N ATOM 0 H ASN A 50 2.837 7.777 -0.939 1.00 0.00 H new ATOM 0 HA ASN A 50 1.490 10.366 -1.387 1.00 0.00 H new ATOM 0 HB2 ASN A 50 4.317 9.375 -1.431 1.00 0.00 H new ATOM 0 HB3 ASN A 50 3.895 10.603 -2.608 1.00 0.00 H new ATOM 0 HD21 ASN A 50 4.514 11.583 1.287 1.00 0.00 H new ATOM 0 HD22 ASN A 50 4.776 9.964 0.628 1.00 0.00 H new ATOM 753 N LYS A 51 0.902 9.965 -3.746 1.00 0.00 N ATOM 754 CA LYS A 51 0.491 9.727 -5.125 1.00 0.00 C ATOM 755 C LYS A 51 1.697 9.416 -6.006 1.00 0.00 C ATOM 756 O LYS A 51 2.695 10.136 -5.987 1.00 0.00 O ATOM 757 CB LYS A 51 -0.254 10.946 -5.674 1.00 0.00 C ATOM 758 CG LYS A 51 -1.755 10.893 -5.448 1.00 0.00 C ATOM 759 CD LYS A 51 -2.510 11.634 -6.539 1.00 0.00 C ATOM 760 CE LYS A 51 -2.864 10.712 -7.696 1.00 0.00 C ATOM 761 NZ LYS A 51 -3.516 11.449 -8.814 1.00 0.00 N ATOM 0 H LYS A 51 0.388 10.710 -3.276 1.00 0.00 H new ATOM 0 HA LYS A 51 -0.177 8.865 -5.136 1.00 0.00 H new ATOM 0 HB2 LYS A 51 0.144 11.846 -5.206 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -0.059 11.030 -6.743 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -2.083 9.854 -5.419 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -1.993 11.330 -4.478 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -3.421 12.065 -6.124 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.903 12.462 -6.905 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -1.960 10.224 -8.061 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -3.530 9.925 -7.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -3.378 10.926 -9.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -4.534 11.542 -8.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -3.092 12.395 -8.900 1.00 0.00 H new ATOM 775 N LEU A 52 1.597 8.340 -6.779 1.00 0.00 N ATOM 776 CA LEU A 52 2.679 7.934 -7.669 1.00 0.00 C ATOM 777 C LEU A 52 2.223 7.953 -9.124 1.00 0.00 C ATOM 778 O LEU A 52 1.088 8.324 -9.425 1.00 0.00 O ATOM 779 CB LEU A 52 3.174 6.535 -7.296 1.00 0.00 C ATOM 780 CG LEU A 52 3.502 6.310 -5.820 1.00 0.00 C ATOM 781 CD1 LEU A 52 3.558 4.823 -5.506 1.00 0.00 C ATOM 782 CD2 LEU A 52 4.818 6.984 -5.457 1.00 0.00 C ATOM 0 H LEU A 52 0.778 7.733 -6.807 1.00 0.00 H new ATOM 0 HA LEU A 52 3.497 8.645 -7.555 1.00 0.00 H new ATOM 0 HB2 LEU A 52 2.415 5.812 -7.593 1.00 0.00 H new ATOM 0 HB3 LEU A 52 4.067 6.319 -7.883 1.00 0.00 H new ATOM 0 HG LEU A 52 2.710 6.757 -5.219 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.793 4.683 -4.451 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.592 4.368 -5.727 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.329 4.351 -6.115 1.00 0.00 H new ATOM 0 HD21 LEU A 52 5.035 6.813 -4.403 1.00 0.00 H new ATOM 0 HD22 LEU A 52 5.620 6.567 -6.065 1.00 0.00 H new ATOM 0 HD23 LEU A 52 4.742 8.055 -5.643 1.00 0.00 H new ATOM 794 N SER A 53 3.115 7.550 -10.024 1.00 0.00 N ATOM 795 CA SER A 53 2.805 7.522 -11.448 1.00 0.00 C ATOM 796 C SER A 53 3.554 6.391 -12.146 1.00 0.00 C ATOM 797 O SER A 53 4.709 6.105 -11.825 1.00 0.00 O ATOM 798 CB SER A 53 3.162 8.862 -12.095 1.00 0.00 C ATOM 799 OG SER A 53 2.610 9.944 -11.366 1.00 0.00 O ATOM 0 H SER A 53 4.058 7.238 -9.792 1.00 0.00 H new ATOM 0 HA SER A 53 1.735 7.347 -11.558 1.00 0.00 H new ATOM 0 HB2 SER A 53 4.246 8.968 -12.144 1.00 0.00 H new ATOM 0 HB3 SER A 53 2.792 8.884 -13.120 1.00 0.00 H new ATOM 0 HG SER A 53 2.854 10.789 -11.799 1.00 0.00 H new ATOM 805 N LEU A 54 2.890 5.751 -13.102 1.00 0.00 N ATOM 806 CA LEU A 54 3.492 4.651 -13.846 1.00 0.00 C ATOM 807 C LEU A 54 4.935 4.972 -14.222 1.00 0.00 C ATOM 808 O LEU A 54 5.192 5.840 -15.055 1.00 0.00 O ATOM 809 CB LEU A 54 2.679 4.357 -15.108 1.00 0.00 C ATOM 810 CG LEU A 54 1.198 4.039 -14.893 1.00 0.00 C ATOM 811 CD1 LEU A 54 0.462 4.000 -16.223 1.00 0.00 C ATOM 812 CD2 LEU A 54 1.038 2.719 -14.154 1.00 0.00 C ATOM 0 H LEU A 54 1.935 5.975 -13.380 1.00 0.00 H new ATOM 0 HA LEU A 54 3.490 3.769 -13.205 1.00 0.00 H new ATOM 0 HB2 LEU A 54 2.753 5.218 -15.772 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.140 3.515 -15.625 1.00 0.00 H new ATOM 0 HG LEU A 54 0.761 4.829 -14.283 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -0.590 3.772 -16.050 1.00 0.00 H new ATOM 0 HD12 LEU A 54 0.548 4.969 -16.715 1.00 0.00 H new ATOM 0 HD13 LEU A 54 0.900 3.231 -16.859 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -0.022 2.509 -14.010 1.00 0.00 H new ATOM 0 HD22 LEU A 54 1.491 1.918 -14.738 1.00 0.00 H new ATOM 0 HD23 LEU A 54 1.530 2.783 -13.184 1.00 0.00 H new ATOM 824 N GLY A 55 5.875 4.264 -13.602 1.00 0.00 N ATOM 825 CA GLY A 55 7.280 4.488 -13.886 1.00 0.00 C ATOM 826 C GLY A 55 8.058 4.919 -12.658 1.00 0.00 C ATOM 827 O GLY A 55 9.242 4.607 -12.522 1.00 0.00 O ATOM 0 H GLY A 55 5.688 3.540 -12.909 1.00 0.00 H new ATOM 0 HA2 GLY A 55 7.717 3.573 -14.287 1.00 0.00 H new ATOM 0 HA3 GLY A 55 7.374 5.251 -14.658 1.00 0.00 H new ATOM 831 N THR A 56 7.394 5.641 -11.761 1.00 0.00 N ATOM 832 CA THR A 56 8.031 6.118 -10.541 1.00 0.00 C ATOM 833 C THR A 56 7.602 5.288 -9.336 1.00 0.00 C ATOM 834 O THR A 56 8.097 5.485 -8.226 1.00 0.00 O ATOM 835 CB THR A 56 7.697 7.598 -10.275 1.00 0.00 C ATOM 836 OG1 THR A 56 6.299 7.743 -9.998 1.00 0.00 O ATOM 837 CG2 THR A 56 8.074 8.461 -11.469 1.00 0.00 C ATOM 0 H THR A 56 6.414 5.908 -11.857 1.00 0.00 H new ATOM 0 HA THR A 56 9.107 6.016 -10.685 1.00 0.00 H new ATOM 0 HB THR A 56 8.274 7.928 -9.411 1.00 0.00 H new ATOM 0 HG1 THR A 56 5.779 7.279 -10.687 1.00 0.00 H new ATOM 0 HG21 THR A 56 7.829 9.502 -11.258 1.00 0.00 H new ATOM 0 HG22 THR A 56 9.144 8.372 -11.659 1.00 0.00 H new ATOM 0 HG23 THR A 56 7.520 8.129 -12.347 1.00 0.00 H new ATOM 845 N TYR A 57 6.680 4.359 -9.562 1.00 0.00 N ATOM 846 CA TYR A 57 6.184 3.499 -8.494 1.00 0.00 C ATOM 847 C TYR A 57 6.935 2.172 -8.469 1.00 0.00 C ATOM 848 O TYR A 57 7.229 1.592 -9.514 1.00 0.00 O ATOM 849 CB TYR A 57 4.685 3.247 -8.668 1.00 0.00 C ATOM 850 CG TYR A 57 4.370 2.082 -9.580 1.00 0.00 C ATOM 851 CD1 TYR A 57 4.456 0.773 -9.122 1.00 0.00 C ATOM 852 CD2 TYR A 57 3.986 2.291 -10.899 1.00 0.00 C ATOM 853 CE1 TYR A 57 4.170 -0.294 -9.952 1.00 0.00 C ATOM 854 CE2 TYR A 57 3.696 1.230 -11.735 1.00 0.00 C ATOM 855 CZ TYR A 57 3.790 -0.060 -11.257 1.00 0.00 C ATOM 856 OH TYR A 57 3.503 -1.120 -12.087 1.00 0.00 O ATOM 0 H TYR A 57 6.261 4.182 -10.475 1.00 0.00 H new ATOM 0 HA TYR A 57 6.352 4.008 -7.545 1.00 0.00 H new ATOM 0 HB2 TYR A 57 4.240 3.063 -7.690 1.00 0.00 H new ATOM 0 HB3 TYR A 57 4.217 4.147 -9.067 1.00 0.00 H new ATOM 0 HD1 TYR A 57 4.751 0.586 -8.100 1.00 0.00 H new ATOM 0 HD2 TYR A 57 3.913 3.300 -11.277 1.00 0.00 H new ATOM 0 HE1 TYR A 57 4.244 -1.306 -9.581 1.00 0.00 H new ATOM 0 HE2 TYR A 57 3.397 1.410 -12.757 1.00 0.00 H new ATOM 0 HH TYR A 57 3.251 -0.783 -12.972 1.00 0.00 H new ATOM 866 N ALA A 58 7.243 1.696 -7.267 1.00 0.00 N ATOM 867 CA ALA A 58 7.958 0.436 -7.104 1.00 0.00 C ATOM 868 C ALA A 58 7.118 -0.576 -6.332 1.00 0.00 C ATOM 869 O ALA A 58 7.055 -0.534 -5.103 1.00 0.00 O ATOM 870 CB ALA A 58 9.286 0.669 -6.400 1.00 0.00 C ATOM 0 H ALA A 58 7.008 2.164 -6.392 1.00 0.00 H new ATOM 0 HA ALA A 58 8.152 0.027 -8.095 1.00 0.00 H new ATOM 0 HB1 ALA A 58 9.809 -0.281 -6.285 1.00 0.00 H new ATOM 0 HB2 ALA A 58 9.897 1.350 -6.992 1.00 0.00 H new ATOM 0 HB3 ALA A 58 9.105 1.105 -5.417 1.00 0.00 H new ATOM 876 N SER A 59 6.474 -1.483 -7.059 1.00 0.00 N ATOM 877 CA SER A 59 5.635 -2.502 -6.442 1.00 0.00 C ATOM 878 C SER A 59 6.472 -3.693 -5.986 1.00 0.00 C ATOM 879 O SER A 59 7.437 -4.078 -6.648 1.00 0.00 O ATOM 880 CB SER A 59 4.557 -2.968 -7.423 1.00 0.00 C ATOM 881 OG SER A 59 4.117 -4.279 -7.113 1.00 0.00 O ATOM 0 H SER A 59 6.518 -1.533 -8.077 1.00 0.00 H new ATOM 0 HA SER A 59 5.155 -2.061 -5.568 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.712 -2.281 -7.392 1.00 0.00 H new ATOM 0 HB3 SER A 59 4.951 -2.944 -8.439 1.00 0.00 H new ATOM 0 HG SER A 59 3.848 -4.320 -6.171 1.00 0.00 H new ATOM 887 N LEU A 60 6.097 -4.273 -4.851 1.00 0.00 N ATOM 888 CA LEU A 60 6.812 -5.420 -4.305 1.00 0.00 C ATOM 889 C LEU A 60 6.013 -6.704 -4.501 1.00 0.00 C ATOM 890 O LEU A 60 5.578 -7.331 -3.534 1.00 0.00 O ATOM 891 CB LEU A 60 7.099 -5.207 -2.817 1.00 0.00 C ATOM 892 CG LEU A 60 7.890 -6.314 -2.120 1.00 0.00 C ATOM 893 CD1 LEU A 60 9.027 -6.797 -3.008 1.00 0.00 C ATOM 894 CD2 LEU A 60 8.426 -5.826 -0.783 1.00 0.00 C ATOM 0 H LEU A 60 5.301 -3.967 -4.291 1.00 0.00 H new ATOM 0 HA LEU A 60 7.756 -5.516 -4.841 1.00 0.00 H new ATOM 0 HB2 LEU A 60 7.646 -4.271 -2.704 1.00 0.00 H new ATOM 0 HB3 LEU A 60 6.148 -5.086 -2.298 1.00 0.00 H new ATOM 0 HG LEU A 60 7.219 -7.153 -1.935 1.00 0.00 H new ATOM 0 HD11 LEU A 60 9.579 -7.585 -2.496 1.00 0.00 H new ATOM 0 HD12 LEU A 60 8.620 -7.187 -3.941 1.00 0.00 H new ATOM 0 HD13 LEU A 60 9.698 -5.966 -3.225 1.00 0.00 H new ATOM 0 HD21 LEU A 60 8.986 -6.627 -0.301 1.00 0.00 H new ATOM 0 HD22 LEU A 60 9.082 -4.971 -0.944 1.00 0.00 H new ATOM 0 HD23 LEU A 60 7.594 -5.530 -0.144 1.00 0.00 H new ATOM 906 N HIS A 61 5.824 -7.092 -5.758 1.00 0.00 N ATOM 907 CA HIS A 61 5.079 -8.303 -6.082 1.00 0.00 C ATOM 908 C HIS A 61 3.756 -8.346 -5.324 1.00 0.00 C ATOM 909 O HIS A 61 3.435 -9.336 -4.669 1.00 0.00 O ATOM 910 CB HIS A 61 5.911 -9.543 -5.749 1.00 0.00 C ATOM 911 CG HIS A 61 6.253 -9.661 -4.295 1.00 0.00 C ATOM 912 ND1 HIS A 61 5.367 -10.131 -3.349 1.00 0.00 N ATOM 913 CD2 HIS A 61 7.394 -9.369 -3.628 1.00 0.00 C ATOM 914 CE1 HIS A 61 5.948 -10.122 -2.162 1.00 0.00 C ATOM 915 NE2 HIS A 61 7.179 -9.664 -2.304 1.00 0.00 N ATOM 0 H HIS A 61 6.177 -6.585 -6.570 1.00 0.00 H new ATOM 0 HA HIS A 61 4.865 -8.294 -7.151 1.00 0.00 H new ATOM 0 HB2 HIS A 61 5.362 -10.433 -6.058 1.00 0.00 H new ATOM 0 HB3 HIS A 61 6.833 -9.519 -6.330 1.00 0.00 H new ATOM 0 HD1 HIS A 61 4.412 -10.438 -3.536 1.00 0.00 H new ATOM 0 HD2 HIS A 61 8.304 -8.977 -4.057 1.00 0.00 H new ATOM 0 HE1 HIS A 61 5.494 -10.436 -1.234 1.00 0.00 H new ATOM 924 N GLY A 62 2.990 -7.262 -5.419 1.00 0.00 N ATOM 925 CA GLY A 62 1.711 -7.196 -4.737 1.00 0.00 C ATOM 926 C GLY A 62 1.527 -5.899 -3.975 1.00 0.00 C ATOM 927 O GLY A 62 0.414 -5.381 -3.878 1.00 0.00 O ATOM 0 H GLY A 62 3.233 -6.429 -5.956 1.00 0.00 H new ATOM 0 HA2 GLY A 62 0.908 -7.302 -5.466 1.00 0.00 H new ATOM 0 HA3 GLY A 62 1.627 -8.035 -4.046 1.00 0.00 H new ATOM 931 N ARG A 63 2.619 -5.374 -3.430 1.00 0.00 N ATOM 932 CA ARG A 63 2.573 -4.131 -2.670 1.00 0.00 C ATOM 933 C ARG A 63 3.133 -2.972 -3.488 1.00 0.00 C ATOM 934 O ARG A 63 3.712 -3.176 -4.556 1.00 0.00 O ATOM 935 CB ARG A 63 3.359 -4.277 -1.366 1.00 0.00 C ATOM 936 CG ARG A 63 2.718 -5.229 -0.370 1.00 0.00 C ATOM 937 CD ARG A 63 1.536 -4.584 0.336 1.00 0.00 C ATOM 938 NE ARG A 63 0.772 -5.551 1.119 1.00 0.00 N ATOM 939 CZ ARG A 63 -0.354 -5.254 1.759 1.00 0.00 C ATOM 940 NH1 ARG A 63 -0.844 -4.023 1.708 1.00 0.00 N ATOM 941 NH2 ARG A 63 -0.993 -6.189 2.450 1.00 0.00 N ATOM 0 H ARG A 63 3.547 -5.791 -3.501 1.00 0.00 H new ATOM 0 HA ARG A 63 1.530 -3.916 -2.436 1.00 0.00 H new ATOM 0 HB2 ARG A 63 4.365 -4.629 -1.596 1.00 0.00 H new ATOM 0 HB3 ARG A 63 3.462 -3.296 -0.903 1.00 0.00 H new ATOM 0 HG2 ARG A 63 2.387 -6.130 -0.887 1.00 0.00 H new ATOM 0 HG3 ARG A 63 3.459 -5.539 0.367 1.00 0.00 H new ATOM 0 HD2 ARG A 63 1.894 -3.790 0.991 1.00 0.00 H new ATOM 0 HD3 ARG A 63 0.883 -4.118 -0.402 1.00 0.00 H new ATOM 0 HE ARG A 63 1.122 -6.507 1.178 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -0.356 -3.302 1.177 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -1.709 -3.797 2.200 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -0.620 -7.138 2.491 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -1.857 -5.959 2.941 1.00 0.00 H new ATOM 955 N ILE A 64 2.957 -1.757 -2.980 1.00 0.00 N ATOM 956 CA ILE A 64 3.446 -0.566 -3.664 1.00 0.00 C ATOM 957 C ILE A 64 4.375 0.242 -2.764 1.00 0.00 C ATOM 958 O ILE A 64 4.168 0.324 -1.553 1.00 0.00 O ATOM 959 CB ILE A 64 2.285 0.335 -4.125 1.00 0.00 C ATOM 960 CG1 ILE A 64 1.070 -0.515 -4.502 1.00 0.00 C ATOM 961 CG2 ILE A 64 2.719 1.199 -5.299 1.00 0.00 C ATOM 962 CD1 ILE A 64 1.236 -1.259 -5.809 1.00 0.00 C ATOM 0 H ILE A 64 2.480 -1.571 -2.098 1.00 0.00 H new ATOM 0 HA ILE A 64 3.999 -0.909 -4.539 1.00 0.00 H new ATOM 0 HB ILE A 64 2.004 0.991 -3.301 1.00 0.00 H new ATOM 0 HG12 ILE A 64 0.878 -1.234 -3.706 1.00 0.00 H new ATOM 0 HG13 ILE A 64 0.193 0.129 -4.568 1.00 0.00 H new ATOM 0 HG21 ILE A 64 1.888 1.830 -5.613 1.00 0.00 H new ATOM 0 HG22 ILE A 64 3.558 1.827 -4.998 1.00 0.00 H new ATOM 0 HG23 ILE A 64 3.023 0.560 -6.128 1.00 0.00 H new ATOM 0 HD11 ILE A 64 0.337 -1.841 -6.013 1.00 0.00 H new ATOM 0 HD12 ILE A 64 1.397 -0.545 -6.616 1.00 0.00 H new ATOM 0 HD13 ILE A 64 2.093 -1.928 -5.740 1.00 0.00 H new ATOM 974 N TYR A 65 5.399 0.839 -3.364 1.00 0.00 N ATOM 975 CA TYR A 65 6.361 1.641 -2.617 1.00 0.00 C ATOM 976 C TYR A 65 7.001 2.698 -3.512 1.00 0.00 C ATOM 977 O TYR A 65 7.121 2.512 -4.723 1.00 0.00 O ATOM 978 CB TYR A 65 7.444 0.745 -2.013 1.00 0.00 C ATOM 979 CG TYR A 65 6.944 -0.136 -0.891 1.00 0.00 C ATOM 980 CD1 TYR A 65 6.382 -1.379 -1.154 1.00 0.00 C ATOM 981 CD2 TYR A 65 7.035 0.274 0.434 1.00 0.00 C ATOM 982 CE1 TYR A 65 5.923 -2.187 -0.131 1.00 0.00 C ATOM 983 CE2 TYR A 65 6.581 -0.528 1.463 1.00 0.00 C ATOM 984 CZ TYR A 65 6.025 -1.757 1.175 1.00 0.00 C ATOM 985 OH TYR A 65 5.571 -2.559 2.197 1.00 0.00 O ATOM 0 H TYR A 65 5.584 0.783 -4.365 1.00 0.00 H new ATOM 0 HA TYR A 65 5.827 2.147 -1.813 1.00 0.00 H new ATOM 0 HB2 TYR A 65 7.863 0.116 -2.798 1.00 0.00 H new ATOM 0 HB3 TYR A 65 8.254 1.371 -1.639 1.00 0.00 H new ATOM 0 HD1 TYR A 65 6.302 -1.720 -2.176 1.00 0.00 H new ATOM 0 HD2 TYR A 65 7.468 1.236 0.663 1.00 0.00 H new ATOM 0 HE1 TYR A 65 5.487 -3.150 -0.353 1.00 0.00 H new ATOM 0 HE2 TYR A 65 6.661 -0.195 2.487 1.00 0.00 H new ATOM 0 HH TYR A 65 5.717 -2.109 3.055 1.00 0.00 H new ATOM 995 N CYS A 66 7.410 3.807 -2.906 1.00 0.00 N ATOM 996 CA CYS A 66 8.037 4.896 -3.645 1.00 0.00 C ATOM 997 C CYS A 66 9.551 4.709 -3.709 1.00 0.00 C ATOM 998 O CYS A 66 10.180 4.313 -2.727 1.00 0.00 O ATOM 999 CB CYS A 66 7.705 6.240 -2.995 1.00 0.00 C ATOM 1000 SG CYS A 66 8.386 6.442 -1.317 1.00 0.00 S ATOM 0 H CYS A 66 7.318 3.975 -1.904 1.00 0.00 H new ATOM 0 HA CYS A 66 7.644 4.885 -4.661 1.00 0.00 H new ATOM 0 HB2 CYS A 66 8.084 7.042 -3.629 1.00 0.00 H new ATOM 0 HB3 CYS A 66 6.622 6.353 -2.952 1.00 0.00 H new ATOM 0 HG CYS A 66 7.452 6.866 -0.518 1.00 0.00 H new ATOM 1005 N LYS A 67 10.129 4.996 -4.870 1.00 0.00 N ATOM 1006 CA LYS A 67 11.568 4.862 -5.063 1.00 0.00 C ATOM 1007 C LYS A 67 12.313 5.046 -3.745 1.00 0.00 C ATOM 1008 O LYS A 67 13.073 4.182 -3.307 1.00 0.00 O ATOM 1009 CB LYS A 67 12.063 5.884 -6.088 1.00 0.00 C ATOM 1010 CG LYS A 67 12.329 5.290 -7.460 1.00 0.00 C ATOM 1011 CD LYS A 67 11.101 5.373 -8.351 1.00 0.00 C ATOM 1012 CE LYS A 67 11.064 4.234 -9.358 1.00 0.00 C ATOM 1013 NZ LYS A 67 11.036 2.904 -8.689 1.00 0.00 N ATOM 0 H LYS A 67 9.622 5.323 -5.693 1.00 0.00 H new ATOM 0 HA LYS A 67 11.768 3.857 -5.436 1.00 0.00 H new ATOM 0 HB2 LYS A 67 11.323 6.679 -6.183 1.00 0.00 H new ATOM 0 HB3 LYS A 67 12.979 6.344 -5.717 1.00 0.00 H new ATOM 0 HG2 LYS A 67 13.158 5.818 -7.931 1.00 0.00 H new ATOM 0 HG3 LYS A 67 12.633 4.249 -7.354 1.00 0.00 H new ATOM 0 HD2 LYS A 67 10.202 5.345 -7.736 1.00 0.00 H new ATOM 0 HD3 LYS A 67 11.097 6.327 -8.879 1.00 0.00 H new ATOM 0 HE2 LYS A 67 10.185 4.339 -9.994 1.00 0.00 H new ATOM 0 HE3 LYS A 67 11.937 4.295 -10.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 11.910 2.386 -8.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 10.962 3.035 -7.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 10.216 2.362 -9.029 1.00 0.00 H new ATOM 1027 N PRO A 68 12.091 6.198 -3.094 1.00 0.00 N ATOM 1028 CA PRO A 68 12.731 6.521 -1.815 1.00 0.00 C ATOM 1029 C PRO A 68 12.634 5.376 -0.813 1.00 0.00 C ATOM 1030 O PRO A 68 13.644 4.777 -0.440 1.00 0.00 O ATOM 1031 CB PRO A 68 11.939 7.734 -1.319 1.00 0.00 C ATOM 1032 CG PRO A 68 11.404 8.369 -2.556 1.00 0.00 C ATOM 1033 CD PRO A 68 11.197 7.273 -3.556 1.00 0.00 C ATOM 0 HA PRO A 68 13.799 6.709 -1.929 1.00 0.00 H new ATOM 0 HB2 PRO A 68 11.134 7.434 -0.648 1.00 0.00 H new ATOM 0 HB3 PRO A 68 12.576 8.423 -0.764 1.00 0.00 H new ATOM 0 HG2 PRO A 68 10.466 8.885 -2.350 1.00 0.00 H new ATOM 0 HG3 PRO A 68 12.101 9.114 -2.939 1.00 0.00 H new ATOM 0 HD2 PRO A 68 10.158 6.945 -3.580 1.00 0.00 H new ATOM 0 HD3 PRO A 68 11.452 7.599 -4.564 1.00 0.00 H new ATOM 1041 N HIS A 69 11.414 5.075 -0.381 1.00 0.00 N ATOM 1042 CA HIS A 69 11.186 4.000 0.578 1.00 0.00 C ATOM 1043 C HIS A 69 11.655 2.661 0.015 1.00 0.00 C ATOM 1044 O HIS A 69 12.297 1.874 0.711 1.00 0.00 O ATOM 1045 CB HIS A 69 9.704 3.920 0.945 1.00 0.00 C ATOM 1046 CG HIS A 69 9.330 4.777 2.115 1.00 0.00 C ATOM 1047 ND1 HIS A 69 8.129 5.450 2.202 1.00 0.00 N ATOM 1048 CD2 HIS A 69 10.005 5.067 3.252 1.00 0.00 C ATOM 1049 CE1 HIS A 69 8.083 6.118 3.340 1.00 0.00 C ATOM 1050 NE2 HIS A 69 9.209 5.903 3.996 1.00 0.00 N ATOM 0 H HIS A 69 10.568 5.560 -0.680 1.00 0.00 H new ATOM 0 HA HIS A 69 11.764 4.220 1.476 1.00 0.00 H new ATOM 0 HB2 HIS A 69 9.108 4.217 0.082 1.00 0.00 H new ATOM 0 HB3 HIS A 69 9.449 2.884 1.167 1.00 0.00 H new ATOM 0 HD2 HIS A 69 10.987 4.708 3.523 1.00 0.00 H new ATOM 0 HE1 HIS A 69 7.264 6.735 3.677 1.00 0.00 H new ATOM 0 HE2 HIS A 69 9.448 6.294 4.907 1.00 0.00 H new ATOM 1058 N PHE A 70 11.330 2.410 -1.248 1.00 0.00 N ATOM 1059 CA PHE A 70 11.717 1.166 -1.904 1.00 0.00 C ATOM 1060 C PHE A 70 13.205 0.889 -1.711 1.00 0.00 C ATOM 1061 O PHE A 70 13.593 -0.189 -1.263 1.00 0.00 O ATOM 1062 CB PHE A 70 11.388 1.228 -3.397 1.00 0.00 C ATOM 1063 CG PHE A 70 11.882 0.038 -4.170 1.00 0.00 C ATOM 1064 CD1 PHE A 70 13.150 0.035 -4.727 1.00 0.00 C ATOM 1065 CD2 PHE A 70 11.077 -1.077 -4.339 1.00 0.00 C ATOM 1066 CE1 PHE A 70 13.608 -1.058 -5.438 1.00 0.00 C ATOM 1067 CE2 PHE A 70 11.529 -2.173 -5.049 1.00 0.00 C ATOM 1068 CZ PHE A 70 12.795 -2.163 -5.600 1.00 0.00 C ATOM 0 H PHE A 70 10.800 3.051 -1.838 1.00 0.00 H new ATOM 0 HA PHE A 70 11.152 0.353 -1.448 1.00 0.00 H new ATOM 0 HB2 PHE A 70 10.308 1.308 -3.520 1.00 0.00 H new ATOM 0 HB3 PHE A 70 11.825 2.133 -3.820 1.00 0.00 H new ATOM 0 HD1 PHE A 70 13.789 0.897 -4.604 1.00 0.00 H new ATOM 0 HD2 PHE A 70 10.085 -1.090 -3.911 1.00 0.00 H new ATOM 0 HE1 PHE A 70 14.599 -1.048 -5.866 1.00 0.00 H new ATOM 0 HE2 PHE A 70 10.893 -3.037 -5.173 1.00 0.00 H new ATOM 0 HZ PHE A 70 13.149 -3.018 -6.157 1.00 0.00 H new ATOM 1078 N ASN A 71 14.033 1.871 -2.052 1.00 0.00 N ATOM 1079 CA ASN A 71 15.478 1.733 -1.917 1.00 0.00 C ATOM 1080 C ASN A 71 15.896 1.787 -0.451 1.00 0.00 C ATOM 1081 O ASN A 71 17.082 1.720 -0.131 1.00 0.00 O ATOM 1082 CB ASN A 71 16.192 2.835 -2.703 1.00 0.00 C ATOM 1083 CG ASN A 71 17.573 3.136 -2.154 1.00 0.00 C ATOM 1084 OD1 ASN A 71 18.501 2.342 -2.310 1.00 0.00 O ATOM 1085 ND2 ASN A 71 17.715 4.286 -1.506 1.00 0.00 N ATOM 0 H ASN A 71 13.728 2.771 -2.424 1.00 0.00 H new ATOM 0 HA ASN A 71 15.764 0.762 -2.322 1.00 0.00 H new ATOM 0 HB2 ASN A 71 16.277 2.535 -3.748 1.00 0.00 H new ATOM 0 HB3 ASN A 71 15.589 3.743 -2.680 1.00 0.00 H new ATOM 0 HD21 ASN A 71 18.621 4.542 -1.114 1.00 0.00 H new ATOM 0 HD22 ASN A 71 16.918 4.914 -1.401 1.00 0.00 H new ATOM 1092 N GLN A 72 14.912 1.908 0.435 1.00 0.00 N ATOM 1093 CA GLN A 72 15.178 1.971 1.867 1.00 0.00 C ATOM 1094 C GLN A 72 14.602 0.753 2.581 1.00 0.00 C ATOM 1095 O GLN A 72 15.056 0.384 3.665 1.00 0.00 O ATOM 1096 CB GLN A 72 14.587 3.252 2.461 1.00 0.00 C ATOM 1097 CG GLN A 72 14.426 3.204 3.972 1.00 0.00 C ATOM 1098 CD GLN A 72 14.121 4.563 4.569 1.00 0.00 C ATOM 1099 OE1 GLN A 72 14.281 5.592 3.913 1.00 0.00 O ATOM 1100 NE2 GLN A 72 13.678 4.573 5.821 1.00 0.00 N ATOM 0 H GLN A 72 13.924 1.964 0.186 1.00 0.00 H new ATOM 0 HA GLN A 72 16.258 1.977 2.011 1.00 0.00 H new ATOM 0 HB2 GLN A 72 15.228 4.094 2.199 1.00 0.00 H new ATOM 0 HB3 GLN A 72 13.614 3.438 2.006 1.00 0.00 H new ATOM 0 HG2 GLN A 72 13.624 2.511 4.226 1.00 0.00 H new ATOM 0 HG3 GLN A 72 15.340 2.812 4.419 1.00 0.00 H new ATOM 0 HE21 GLN A 72 13.560 3.695 6.327 1.00 0.00 H new ATOM 0 HE22 GLN A 72 13.455 5.458 6.276 1.00 0.00 H new ATOM 1109 N LEU A 73 13.600 0.132 1.968 1.00 0.00 N ATOM 1110 CA LEU A 73 12.962 -1.045 2.546 1.00 0.00 C ATOM 1111 C LEU A 73 13.327 -2.302 1.762 1.00 0.00 C ATOM 1112 O LEU A 73 13.322 -3.407 2.305 1.00 0.00 O ATOM 1113 CB LEU A 73 11.442 -0.867 2.567 1.00 0.00 C ATOM 1114 CG LEU A 73 10.930 0.462 3.124 1.00 0.00 C ATOM 1115 CD1 LEU A 73 9.485 0.692 2.712 1.00 0.00 C ATOM 1116 CD2 LEU A 73 11.066 0.492 4.639 1.00 0.00 C ATOM 0 H LEU A 73 13.212 0.424 1.071 1.00 0.00 H new ATOM 0 HA LEU A 73 13.323 -1.159 3.568 1.00 0.00 H new ATOM 0 HB2 LEU A 73 11.069 -0.979 1.549 1.00 0.00 H new ATOM 0 HB3 LEU A 73 11.010 -1.676 3.156 1.00 0.00 H new ATOM 0 HG LEU A 73 11.537 1.267 2.708 1.00 0.00 H new ATOM 0 HD11 LEU A 73 9.138 1.642 3.117 1.00 0.00 H new ATOM 0 HD12 LEU A 73 9.416 0.715 1.624 1.00 0.00 H new ATOM 0 HD13 LEU A 73 8.864 -0.116 3.098 1.00 0.00 H new ATOM 0 HD21 LEU A 73 10.697 1.445 5.019 1.00 0.00 H new ATOM 0 HD22 LEU A 73 10.484 -0.321 5.073 1.00 0.00 H new ATOM 0 HD23 LEU A 73 12.114 0.374 4.913 1.00 0.00 H new ATOM 1128 N PHE A 74 13.645 -2.125 0.484 1.00 0.00 N ATOM 1129 CA PHE A 74 14.014 -3.245 -0.374 1.00 0.00 C ATOM 1130 C PHE A 74 15.523 -3.468 -0.357 1.00 0.00 C ATOM 1131 O PHE A 74 15.995 -4.582 -0.130 1.00 0.00 O ATOM 1132 CB PHE A 74 13.540 -2.994 -1.807 1.00 0.00 C ATOM 1133 CG PHE A 74 12.050 -2.853 -1.930 1.00 0.00 C ATOM 1134 CD1 PHE A 74 11.363 -1.925 -1.163 1.00 0.00 C ATOM 1135 CD2 PHE A 74 11.335 -3.648 -2.811 1.00 0.00 C ATOM 1136 CE1 PHE A 74 9.992 -1.792 -1.273 1.00 0.00 C ATOM 1137 CE2 PHE A 74 9.964 -3.519 -2.926 1.00 0.00 C ATOM 1138 CZ PHE A 74 9.292 -2.591 -2.156 1.00 0.00 C ATOM 0 H PHE A 74 13.655 -1.217 0.020 1.00 0.00 H new ATOM 0 HA PHE A 74 13.528 -4.141 0.011 1.00 0.00 H new ATOM 0 HB2 PHE A 74 14.015 -2.089 -2.185 1.00 0.00 H new ATOM 0 HB3 PHE A 74 13.873 -3.816 -2.440 1.00 0.00 H new ATOM 0 HD1 PHE A 74 11.906 -1.298 -0.471 1.00 0.00 H new ATOM 0 HD2 PHE A 74 11.855 -4.377 -3.415 1.00 0.00 H new ATOM 0 HE1 PHE A 74 9.469 -1.065 -0.670 1.00 0.00 H new ATOM 0 HE2 PHE A 74 9.419 -4.144 -3.618 1.00 0.00 H new ATOM 0 HZ PHE A 74 8.220 -2.490 -2.244 1.00 0.00 H new