USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=21 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 45 CYS SG : rot 162:sc= -0.735 USER MOD Set 1.2: A 48 CYS SG : rot -43:sc= 0.0414 USER MOD Set 1.3: A 50 ASN : amide:sc= 0.0922 K(o=-7.3,f=-8.3) USER MOD Set 1.4: A 66 CYS SG : rot -130:sc= 0.656 USER MOD Set 1.5: A 69 HIS : no HD1:sc= -7.19! C(o=-7.3!,f=-7.8!) USER MOD Set 1.6: A 72 GLN : amide:sc= -0.204 K(o=-7.3,f=-8.1) USER MOD Set 2.1: A 34 ASN : amide:sc= -2.56! C(o=-5.3!,f=-6.6!) USER MOD Set 2.2: A 59 SER OG : rot -110:sc= -2.7! USER MOD Set 3.1: A 18 CYS SG : rot 155:sc= -0.42 USER MOD Set 3.2: A 21 CYS SG : rot -49:sc= -1.25 USER MOD Set 3.3: A 23 LYS NZ :NH3+ -125:sc= -0.0462 (180deg=-0.717) USER MOD Set 3.4: A 39 HIS : no HE2:sc= -1.75 K(o=-5,f=-7.3!) USER MOD Set 3.5: A 42 CYS SG : rot -160:sc= -1.55! USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.0348 X(o=-0.035,f=-0.38) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl -175:sc= 0 (180deg=-0.0614) USER MOD Single : A 35 GLN : amide:sc= -0.0991 K(o=-0.099,f=-1.7!) USER MOD Single : A 36 GLN : amide:sc= -4.15! C(o=-4.1!,f=-2.9!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 110:sc= -0.841 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.112 X(o=-0.11,f=-0.13) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0.101 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HD1:sc= -0.412 X(o=-0.41,f=-0.04) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ -133:sc= 0 (180deg=-1.08) USER MOD Single : A 71 ASN : amide:sc= 0.0557 K(o=0.056,f=-0.88) USER MOD ----------------------------------------------------------------- ATOM 200 N GLU A 16 -14.024 -4.806 -13.537 1.00 0.00 N ATOM 201 CA GLU A 16 -12.838 -4.824 -12.689 1.00 0.00 C ATOM 202 C GLU A 16 -13.097 -4.092 -11.376 1.00 0.00 C ATOM 203 O GLU A 16 -14.081 -3.364 -11.240 1.00 0.00 O ATOM 204 CB GLU A 16 -11.653 -4.186 -13.417 1.00 0.00 C ATOM 205 CG GLU A 16 -10.878 -5.159 -14.290 1.00 0.00 C ATOM 206 CD GLU A 16 -9.772 -5.868 -13.532 1.00 0.00 C ATOM 207 OE1 GLU A 16 -9.818 -5.874 -12.284 1.00 0.00 O ATOM 208 OE2 GLU A 16 -8.861 -6.415 -14.187 1.00 0.00 O ATOM 0 HA GLU A 16 -12.599 -5.864 -12.464 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -12.017 -3.366 -14.036 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -10.976 -3.753 -12.681 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -11.565 -5.899 -14.701 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.448 -4.621 -15.134 1.00 0.00 H new ATOM 215 N THR A 17 -12.205 -4.289 -10.409 1.00 0.00 N ATOM 216 CA THR A 17 -12.336 -3.650 -9.106 1.00 0.00 C ATOM 217 C THR A 17 -10.982 -3.185 -8.583 1.00 0.00 C ATOM 218 O THR A 17 -9.955 -3.810 -8.849 1.00 0.00 O ATOM 219 CB THR A 17 -12.974 -4.601 -8.076 1.00 0.00 C ATOM 220 OG1 THR A 17 -13.843 -5.528 -8.736 1.00 0.00 O ATOM 221 CG2 THR A 17 -13.757 -3.820 -7.031 1.00 0.00 C ATOM 0 H THR A 17 -11.384 -4.887 -10.505 1.00 0.00 H new ATOM 0 HA THR A 17 -12.986 -2.785 -9.241 1.00 0.00 H new ATOM 0 HB THR A 17 -12.175 -5.147 -7.575 1.00 0.00 H new ATOM 0 HG1 THR A 17 -14.243 -6.130 -8.074 1.00 0.00 H new ATOM 0 HG21 THR A 17 -14.198 -4.513 -6.314 1.00 0.00 H new ATOM 0 HG22 THR A 17 -13.087 -3.137 -6.510 1.00 0.00 H new ATOM 0 HG23 THR A 17 -14.548 -3.250 -7.519 1.00 0.00 H new ATOM 229 N CYS A 18 -10.987 -2.086 -7.837 1.00 0.00 N ATOM 230 CA CYS A 18 -9.759 -1.537 -7.275 1.00 0.00 C ATOM 231 C CYS A 18 -9.186 -2.465 -6.208 1.00 0.00 C ATOM 232 O CYS A 18 -9.898 -2.902 -5.303 1.00 0.00 O ATOM 233 CB CYS A 18 -10.021 -0.154 -6.676 1.00 0.00 C ATOM 234 SG CYS A 18 -8.517 0.715 -6.126 1.00 0.00 S ATOM 0 H CYS A 18 -11.829 -1.557 -7.607 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.030 -1.445 -8.080 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.532 0.460 -7.417 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.698 -0.259 -5.828 1.00 0.00 H new ATOM 0 HG CYS A 18 -8.730 1.997 -6.133 1.00 0.00 H new ATOM 239 N VAL A 19 -7.896 -2.763 -6.320 1.00 0.00 N ATOM 240 CA VAL A 19 -7.227 -3.638 -5.365 1.00 0.00 C ATOM 241 C VAL A 19 -6.747 -2.857 -4.147 1.00 0.00 C ATOM 242 O VAL A 19 -5.920 -3.341 -3.374 1.00 0.00 O ATOM 243 CB VAL A 19 -6.025 -4.356 -6.008 1.00 0.00 C ATOM 244 CG1 VAL A 19 -6.494 -5.332 -7.076 1.00 0.00 C ATOM 245 CG2 VAL A 19 -5.050 -3.344 -6.590 1.00 0.00 C ATOM 0 H VAL A 19 -7.293 -2.411 -7.063 1.00 0.00 H new ATOM 0 HA VAL A 19 -7.959 -4.382 -5.050 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.507 -4.923 -5.235 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.631 -5.829 -7.519 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -7.150 -6.077 -6.625 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -7.037 -4.791 -7.850 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.207 -3.868 -7.040 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.555 -2.748 -7.350 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -4.689 -2.689 -5.797 1.00 0.00 H new ATOM 255 N GLU A 20 -7.271 -1.646 -3.983 1.00 0.00 N ATOM 256 CA GLU A 20 -6.895 -0.798 -2.858 1.00 0.00 C ATOM 257 C GLU A 20 -8.095 -0.526 -1.957 1.00 0.00 C ATOM 258 O GLU A 20 -8.070 -0.824 -0.762 1.00 0.00 O ATOM 259 CB GLU A 20 -6.310 0.523 -3.360 1.00 0.00 C ATOM 260 CG GLU A 20 -4.985 0.366 -4.087 1.00 0.00 C ATOM 261 CD GLU A 20 -3.793 0.464 -3.155 1.00 0.00 C ATOM 262 OE1 GLU A 20 -3.414 1.598 -2.793 1.00 0.00 O ATOM 263 OE2 GLU A 20 -3.239 -0.593 -2.787 1.00 0.00 O ATOM 0 H GLU A 20 -7.956 -1.231 -4.614 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.138 -1.324 -2.276 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -7.028 0.997 -4.029 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.172 1.195 -2.513 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.966 -0.598 -4.595 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.904 1.134 -4.857 1.00 0.00 H new ATOM 270 N CYS A 21 -9.146 0.044 -2.537 1.00 0.00 N ATOM 271 CA CYS A 21 -10.357 0.359 -1.788 1.00 0.00 C ATOM 272 C CYS A 21 -11.433 -0.697 -2.025 1.00 0.00 C ATOM 273 O CYS A 21 -12.431 -0.752 -1.308 1.00 0.00 O ATOM 274 CB CYS A 21 -10.884 1.738 -2.187 1.00 0.00 C ATOM 275 SG CYS A 21 -11.191 1.929 -3.973 1.00 0.00 S ATOM 0 H CYS A 21 -9.184 0.297 -3.524 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.107 0.366 -0.727 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.811 1.931 -1.647 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.167 2.495 -1.870 1.00 0.00 H new ATOM 0 HG CYS A 21 -10.150 1.525 -4.638 1.00 0.00 H new ATOM 280 N GLN A 22 -11.221 -1.533 -3.036 1.00 0.00 N ATOM 281 CA GLN A 22 -12.173 -2.587 -3.368 1.00 0.00 C ATOM 282 C GLN A 22 -13.465 -1.998 -3.924 1.00 0.00 C ATOM 283 O GLN A 22 -14.561 -2.386 -3.519 1.00 0.00 O ATOM 284 CB GLN A 22 -12.476 -3.437 -2.133 1.00 0.00 C ATOM 285 CG GLN A 22 -11.231 -3.945 -1.424 1.00 0.00 C ATOM 286 CD GLN A 22 -10.774 -5.295 -1.940 1.00 0.00 C ATOM 287 OE1 GLN A 22 -11.574 -6.220 -2.084 1.00 0.00 O ATOM 288 NE2 GLN A 22 -9.483 -5.415 -2.223 1.00 0.00 N ATOM 0 H GLN A 22 -10.399 -1.501 -3.639 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.724 -3.219 -4.134 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -13.068 -2.848 -1.433 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -13.088 -4.289 -2.430 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.426 -3.221 -1.549 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -11.431 -4.018 -0.355 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.856 -4.622 -2.089 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -9.118 -6.300 -2.575 1.00 0.00 H new ATOM 297 N LYS A 23 -13.329 -1.059 -4.854 1.00 0.00 N ATOM 298 CA LYS A 23 -14.486 -0.416 -5.467 1.00 0.00 C ATOM 299 C LYS A 23 -14.489 -0.629 -6.977 1.00 0.00 C ATOM 300 O LYS A 23 -13.441 -0.846 -7.587 1.00 0.00 O ATOM 301 CB LYS A 23 -14.488 1.082 -5.153 1.00 0.00 C ATOM 302 CG LYS A 23 -15.193 1.429 -3.852 1.00 0.00 C ATOM 303 CD LYS A 23 -14.723 2.766 -3.304 1.00 0.00 C ATOM 304 CE LYS A 23 -15.029 3.902 -4.267 1.00 0.00 C ATOM 305 NZ LYS A 23 -13.891 4.168 -5.190 1.00 0.00 N ATOM 0 H LYS A 23 -12.429 -0.726 -5.200 1.00 0.00 H new ATOM 0 HA LYS A 23 -15.386 -0.870 -5.051 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -13.458 1.436 -5.104 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -14.970 1.616 -5.972 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -16.270 1.461 -4.018 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -15.007 0.647 -3.116 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -15.208 2.959 -2.347 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -13.650 2.726 -3.116 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -15.918 3.656 -4.848 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -15.257 4.806 -3.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -13.617 5.169 -5.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.082 3.570 -4.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.178 3.951 -6.166 1.00 0.00 H new ATOM 319 N THR A 24 -15.674 -0.564 -7.577 1.00 0.00 N ATOM 320 CA THR A 24 -15.814 -0.749 -9.016 1.00 0.00 C ATOM 321 C THR A 24 -15.048 0.321 -9.785 1.00 0.00 C ATOM 322 O THR A 24 -15.443 1.486 -9.807 1.00 0.00 O ATOM 323 CB THR A 24 -17.292 -0.715 -9.446 1.00 0.00 C ATOM 324 OG1 THR A 24 -18.068 -1.574 -8.602 1.00 0.00 O ATOM 325 CG2 THR A 24 -17.445 -1.148 -10.896 1.00 0.00 C ATOM 0 H THR A 24 -16.551 -0.384 -7.088 1.00 0.00 H new ATOM 0 HA THR A 24 -15.398 -1.729 -9.250 1.00 0.00 H new ATOM 0 HB THR A 24 -17.651 0.310 -9.350 1.00 0.00 H new ATOM 0 HG1 THR A 24 -19.007 -1.545 -8.881 1.00 0.00 H new ATOM 0 HG21 THR A 24 -18.498 -1.116 -11.176 1.00 0.00 H new ATOM 0 HG22 THR A 24 -16.878 -0.475 -11.539 1.00 0.00 H new ATOM 0 HG23 THR A 24 -17.069 -2.164 -11.014 1.00 0.00 H new ATOM 333 N VAL A 25 -13.950 -0.083 -10.416 1.00 0.00 N ATOM 334 CA VAL A 25 -13.129 0.842 -11.189 1.00 0.00 C ATOM 335 C VAL A 25 -13.735 1.098 -12.564 1.00 0.00 C ATOM 336 O VAL A 25 -13.935 0.169 -13.348 1.00 0.00 O ATOM 337 CB VAL A 25 -11.695 0.308 -11.363 1.00 0.00 C ATOM 338 CG1 VAL A 25 -10.887 1.229 -12.265 1.00 0.00 C ATOM 339 CG2 VAL A 25 -11.018 0.147 -10.010 1.00 0.00 C ATOM 0 H VAL A 25 -13.608 -1.044 -10.407 1.00 0.00 H new ATOM 0 HA VAL A 25 -13.095 1.778 -10.631 1.00 0.00 H new ATOM 0 HB VAL A 25 -11.747 -0.672 -11.837 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.877 0.835 -12.376 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -11.363 1.289 -13.244 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.842 2.224 -11.822 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -10.006 -0.231 -10.152 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.977 1.113 -9.506 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -11.586 -0.556 -9.400 1.00 0.00 H new ATOM 349 N TYR A 26 -14.025 2.362 -12.851 1.00 0.00 N ATOM 350 CA TYR A 26 -14.610 2.740 -14.132 1.00 0.00 C ATOM 351 C TYR A 26 -13.536 2.853 -15.210 1.00 0.00 C ATOM 352 O TYR A 26 -12.343 2.955 -14.925 1.00 0.00 O ATOM 353 CB TYR A 26 -15.360 4.067 -14.002 1.00 0.00 C ATOM 354 CG TYR A 26 -16.827 3.904 -13.678 1.00 0.00 C ATOM 355 CD1 TYR A 26 -17.237 3.421 -12.441 1.00 0.00 C ATOM 356 CD2 TYR A 26 -17.805 4.232 -14.609 1.00 0.00 C ATOM 357 CE1 TYR A 26 -18.577 3.270 -12.141 1.00 0.00 C ATOM 358 CE2 TYR A 26 -19.147 4.085 -14.318 1.00 0.00 C ATOM 359 CZ TYR A 26 -19.528 3.604 -13.083 1.00 0.00 C ATOM 360 OH TYR A 26 -20.864 3.455 -12.789 1.00 0.00 O ATOM 0 H TYR A 26 -13.865 3.142 -12.214 1.00 0.00 H new ATOM 0 HA TYR A 26 -15.313 1.960 -14.426 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -14.889 4.666 -13.223 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -15.262 4.623 -14.934 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -16.495 3.159 -11.701 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -17.510 4.609 -15.577 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -18.878 2.893 -11.175 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -19.894 4.345 -15.053 1.00 0.00 H new ATOM 0 HH TYR A 26 -21.402 3.736 -13.559 1.00 0.00 H new ATOM 370 N PRO A 27 -13.969 2.835 -16.479 1.00 0.00 N ATOM 371 CA PRO A 27 -13.062 2.936 -17.626 1.00 0.00 C ATOM 372 C PRO A 27 -12.441 4.323 -17.754 1.00 0.00 C ATOM 373 O PRO A 27 -11.705 4.598 -18.701 1.00 0.00 O ATOM 374 CB PRO A 27 -13.971 2.644 -18.823 1.00 0.00 C ATOM 375 CG PRO A 27 -15.336 3.023 -18.363 1.00 0.00 C ATOM 376 CD PRO A 27 -15.378 2.716 -16.892 1.00 0.00 C ATOM 0 HA PRO A 27 -12.216 2.254 -17.539 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -13.673 3.223 -19.697 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -13.927 1.593 -19.107 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -15.530 4.080 -18.547 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -16.099 2.460 -18.901 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -16.015 3.417 -16.353 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -15.770 1.717 -16.701 1.00 0.00 H new ATOM 384 N MET A 28 -12.743 5.192 -16.795 1.00 0.00 N ATOM 385 CA MET A 28 -12.212 6.550 -16.801 1.00 0.00 C ATOM 386 C MET A 28 -11.118 6.711 -15.750 1.00 0.00 C ATOM 387 O MET A 28 -10.222 7.541 -15.897 1.00 0.00 O ATOM 388 CB MET A 28 -13.333 7.560 -16.546 1.00 0.00 C ATOM 389 CG MET A 28 -13.944 7.453 -15.159 1.00 0.00 C ATOM 390 SD MET A 28 -15.556 8.253 -15.045 1.00 0.00 S ATOM 391 CE MET A 28 -15.111 9.957 -15.371 1.00 0.00 C ATOM 0 H MET A 28 -13.352 4.980 -16.005 1.00 0.00 H new ATOM 0 HA MET A 28 -11.778 6.739 -17.783 1.00 0.00 H new ATOM 0 HB2 MET A 28 -12.941 8.568 -16.685 1.00 0.00 H new ATOM 0 HB3 MET A 28 -14.116 7.417 -17.291 1.00 0.00 H new ATOM 0 HG2 MET A 28 -14.045 6.401 -14.891 1.00 0.00 H new ATOM 0 HG3 MET A 28 -13.267 7.903 -14.433 1.00 0.00 H new ATOM 0 HE1 MET A 28 -15.988 10.592 -15.248 1.00 0.00 H new ATOM 0 HE2 MET A 28 -14.335 10.270 -14.672 1.00 0.00 H new ATOM 0 HE3 MET A 28 -14.738 10.047 -16.391 1.00 0.00 H new ATOM 401 N GLU A 29 -11.200 5.913 -14.690 1.00 0.00 N ATOM 402 CA GLU A 29 -10.217 5.969 -13.614 1.00 0.00 C ATOM 403 C GLU A 29 -9.466 4.646 -13.494 1.00 0.00 C ATOM 404 O GLU A 29 -8.873 4.348 -12.457 1.00 0.00 O ATOM 405 CB GLU A 29 -10.900 6.302 -12.286 1.00 0.00 C ATOM 406 CG GLU A 29 -12.141 5.469 -12.014 1.00 0.00 C ATOM 407 CD GLU A 29 -12.977 6.023 -10.876 1.00 0.00 C ATOM 408 OE1 GLU A 29 -12.395 6.623 -9.949 1.00 0.00 O ATOM 409 OE2 GLU A 29 -14.214 5.855 -10.914 1.00 0.00 O ATOM 0 H GLU A 29 -11.936 5.221 -14.553 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.500 6.754 -13.852 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.188 6.154 -11.474 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -11.173 7.357 -12.282 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -12.749 5.423 -12.918 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -11.844 4.447 -11.778 1.00 0.00 H new ATOM 416 N ARG A 30 -9.497 3.856 -14.562 1.00 0.00 N ATOM 417 CA ARG A 30 -8.821 2.564 -14.577 1.00 0.00 C ATOM 418 C ARG A 30 -7.337 2.730 -14.891 1.00 0.00 C ATOM 419 O ARG A 30 -6.959 2.995 -16.033 1.00 0.00 O ATOM 420 CB ARG A 30 -9.470 1.636 -15.605 1.00 0.00 C ATOM 421 CG ARG A 30 -8.875 0.238 -15.625 1.00 0.00 C ATOM 422 CD ARG A 30 -9.275 -0.520 -16.882 1.00 0.00 C ATOM 423 NE ARG A 30 -8.705 -1.864 -16.915 1.00 0.00 N ATOM 424 CZ ARG A 30 -9.208 -2.858 -17.640 1.00 0.00 C ATOM 425 NH1 ARG A 30 -10.285 -2.659 -18.387 1.00 0.00 N ATOM 426 NH2 ARG A 30 -8.633 -4.053 -17.618 1.00 0.00 N ATOM 0 H ARG A 30 -9.983 4.088 -15.428 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.918 2.121 -13.586 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.537 1.564 -15.395 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -9.369 2.079 -16.596 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.788 0.303 -15.568 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.208 -0.313 -14.745 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.362 -0.586 -16.935 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.946 0.035 -17.760 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.876 -2.050 -16.351 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.730 -1.741 -18.406 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.669 -3.424 -18.942 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.804 -4.210 -17.044 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.020 -4.815 -18.175 1.00 0.00 H new ATOM 440 N LEU A 31 -6.500 2.574 -13.871 1.00 0.00 N ATOM 441 CA LEU A 31 -5.057 2.707 -14.038 1.00 0.00 C ATOM 442 C LEU A 31 -4.357 1.371 -13.811 1.00 0.00 C ATOM 443 O LEU A 31 -4.258 0.894 -12.679 1.00 0.00 O ATOM 444 CB LEU A 31 -4.507 3.755 -13.069 1.00 0.00 C ATOM 445 CG LEU A 31 -2.989 3.940 -13.072 1.00 0.00 C ATOM 446 CD1 LEU A 31 -2.627 5.385 -12.765 1.00 0.00 C ATOM 447 CD2 LEU A 31 -2.335 3.000 -12.070 1.00 0.00 C ATOM 0 H LEU A 31 -6.796 2.355 -12.920 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.862 3.029 -15.061 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.970 4.714 -13.301 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.818 3.486 -12.060 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.614 3.696 -14.066 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.543 5.498 -12.771 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.064 6.038 -13.520 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.014 5.656 -11.783 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.255 3.146 -12.086 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.715 3.212 -11.071 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.566 1.968 -12.335 1.00 0.00 H new ATOM 459 N LEU A 32 -3.873 0.771 -14.893 1.00 0.00 N ATOM 460 CA LEU A 32 -3.179 -0.510 -14.812 1.00 0.00 C ATOM 461 C LEU A 32 -1.831 -0.356 -14.114 1.00 0.00 C ATOM 462 O LEU A 32 -1.017 0.485 -14.494 1.00 0.00 O ATOM 463 CB LEU A 32 -2.979 -1.093 -16.212 1.00 0.00 C ATOM 464 CG LEU A 32 -2.971 -2.619 -16.308 1.00 0.00 C ATOM 465 CD1 LEU A 32 -1.860 -3.202 -15.450 1.00 0.00 C ATOM 466 CD2 LEU A 32 -4.321 -3.186 -15.895 1.00 0.00 C ATOM 0 H LEU A 32 -3.948 1.151 -15.837 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.794 -1.193 -14.226 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.769 -0.712 -16.859 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.035 -0.719 -16.608 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.784 -2.898 -17.345 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.870 -4.289 -15.531 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.898 -2.821 -15.793 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.014 -2.914 -14.410 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.297 -4.273 -15.969 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.538 -2.897 -14.866 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.097 -2.794 -16.553 1.00 0.00 H new ATOM 478 N ALA A 33 -1.602 -1.176 -13.094 1.00 0.00 N ATOM 479 CA ALA A 33 -0.351 -1.134 -12.347 1.00 0.00 C ATOM 480 C ALA A 33 0.014 -2.514 -11.809 1.00 0.00 C ATOM 481 O ALA A 33 -0.677 -3.056 -10.947 1.00 0.00 O ATOM 482 CB ALA A 33 -0.450 -0.130 -11.208 1.00 0.00 C ATOM 0 H ALA A 33 -2.266 -1.877 -12.766 1.00 0.00 H new ATOM 0 HA ALA A 33 0.440 -0.818 -13.028 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.491 -0.109 -10.659 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -0.656 0.861 -11.613 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.256 -0.421 -10.535 1.00 0.00 H new ATOM 488 N ASN A 34 1.102 -3.076 -12.323 1.00 0.00 N ATOM 489 CA ASN A 34 1.558 -4.393 -11.895 1.00 0.00 C ATOM 490 C ASN A 34 0.535 -5.466 -12.257 1.00 0.00 C ATOM 491 O ASN A 34 0.285 -6.386 -11.478 1.00 0.00 O ATOM 492 CB ASN A 34 1.811 -4.403 -10.386 1.00 0.00 C ATOM 493 CG ASN A 34 2.882 -5.399 -9.986 1.00 0.00 C ATOM 494 OD1 ASN A 34 3.968 -5.427 -10.566 1.00 0.00 O ATOM 495 ND2 ASN A 34 2.580 -6.224 -8.990 1.00 0.00 N ATOM 0 H ASN A 34 1.685 -2.640 -13.037 1.00 0.00 H new ATOM 0 HA ASN A 34 2.491 -4.614 -12.414 1.00 0.00 H new ATOM 0 HB2 ASN A 34 2.108 -3.405 -10.064 1.00 0.00 H new ATOM 0 HB3 ASN A 34 0.883 -4.643 -9.866 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.261 -6.916 -8.677 1.00 0.00 H new ATOM 0 HD22 ASN A 34 1.668 -6.165 -8.538 1.00 0.00 H new ATOM 502 N GLN A 35 -0.052 -5.341 -13.442 1.00 0.00 N ATOM 503 CA GLN A 35 -1.047 -6.300 -13.907 1.00 0.00 C ATOM 504 C GLN A 35 -2.269 -6.302 -12.994 1.00 0.00 C ATOM 505 O GLN A 35 -2.902 -7.338 -12.791 1.00 0.00 O ATOM 506 CB GLN A 35 -0.442 -7.703 -13.972 1.00 0.00 C ATOM 507 CG GLN A 35 0.779 -7.798 -14.871 1.00 0.00 C ATOM 508 CD GLN A 35 0.985 -9.192 -15.431 1.00 0.00 C ATOM 509 OE1 GLN A 35 0.246 -10.121 -15.104 1.00 0.00 O ATOM 510 NE2 GLN A 35 1.993 -9.345 -16.282 1.00 0.00 N ATOM 0 H GLN A 35 0.144 -4.585 -14.098 1.00 0.00 H new ATOM 0 HA GLN A 35 -1.363 -6.002 -14.907 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -0.167 -8.018 -12.965 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -1.200 -8.400 -14.328 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.675 -7.092 -15.695 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.664 -7.503 -14.308 1.00 0.00 H new ATOM 0 HE21 GLN A 35 2.581 -8.548 -16.525 1.00 0.00 H new ATOM 0 HE22 GLN A 35 2.180 -10.260 -16.692 1.00 0.00 H new ATOM 519 N GLN A 36 -2.593 -5.135 -12.445 1.00 0.00 N ATOM 520 CA GLN A 36 -3.739 -5.004 -11.553 1.00 0.00 C ATOM 521 C GLN A 36 -4.400 -3.639 -11.712 1.00 0.00 C ATOM 522 O GLN A 36 -3.727 -2.637 -11.960 1.00 0.00 O ATOM 523 CB GLN A 36 -3.306 -5.207 -10.100 1.00 0.00 C ATOM 524 CG GLN A 36 -3.269 -6.666 -9.675 1.00 0.00 C ATOM 525 CD GLN A 36 -3.318 -6.837 -8.169 1.00 0.00 C ATOM 526 OE1 GLN A 36 -2.380 -6.473 -7.460 1.00 0.00 O ATOM 527 NE2 GLN A 36 -4.417 -7.394 -7.672 1.00 0.00 N ATOM 0 H GLN A 36 -2.079 -4.268 -12.602 1.00 0.00 H new ATOM 0 HA GLN A 36 -4.465 -5.772 -11.820 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -2.317 -4.771 -9.960 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -3.989 -4.664 -9.447 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.111 -7.193 -10.124 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -2.361 -7.130 -10.060 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -5.171 -7.681 -8.297 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -4.507 -7.535 -6.666 1.00 0.00 H new ATOM 536 N VAL A 37 -5.721 -3.606 -11.570 1.00 0.00 N ATOM 537 CA VAL A 37 -6.473 -2.363 -11.697 1.00 0.00 C ATOM 538 C VAL A 37 -6.303 -1.488 -10.460 1.00 0.00 C ATOM 539 O VAL A 37 -6.615 -1.904 -9.345 1.00 0.00 O ATOM 540 CB VAL A 37 -7.973 -2.635 -11.918 1.00 0.00 C ATOM 541 CG1 VAL A 37 -8.750 -1.328 -11.974 1.00 0.00 C ATOM 542 CG2 VAL A 37 -8.185 -3.445 -13.188 1.00 0.00 C ATOM 0 H VAL A 37 -6.293 -4.426 -11.367 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.074 -1.839 -12.566 1.00 0.00 H new ATOM 0 HB VAL A 37 -8.347 -3.217 -11.076 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -9.808 -1.540 -12.131 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -8.623 -0.789 -11.035 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -8.377 -0.718 -12.796 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -9.250 -3.628 -13.329 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -7.796 -2.891 -14.042 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -7.661 -4.397 -13.104 1.00 0.00 H new ATOM 552 N PHE A 38 -5.805 -0.273 -10.666 1.00 0.00 N ATOM 553 CA PHE A 38 -5.593 0.662 -9.567 1.00 0.00 C ATOM 554 C PHE A 38 -6.244 2.009 -9.866 1.00 0.00 C ATOM 555 O PHE A 38 -6.394 2.396 -11.025 1.00 0.00 O ATOM 556 CB PHE A 38 -4.096 0.851 -9.312 1.00 0.00 C ATOM 557 CG PHE A 38 -3.491 -0.231 -8.464 1.00 0.00 C ATOM 558 CD1 PHE A 38 -3.530 -0.149 -7.082 1.00 0.00 C ATOM 559 CD2 PHE A 38 -2.882 -1.329 -9.049 1.00 0.00 C ATOM 560 CE1 PHE A 38 -2.973 -1.143 -6.299 1.00 0.00 C ATOM 561 CE2 PHE A 38 -2.324 -2.327 -8.272 1.00 0.00 C ATOM 562 CZ PHE A 38 -2.371 -2.233 -6.895 1.00 0.00 C ATOM 0 H PHE A 38 -5.541 0.087 -11.583 1.00 0.00 H new ATOM 0 HA PHE A 38 -6.057 0.245 -8.673 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.574 0.886 -10.268 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.937 1.814 -8.826 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.001 0.701 -6.611 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.843 -1.406 -10.126 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -3.009 -1.067 -5.222 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.852 -3.178 -8.741 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.937 -3.012 -6.285 1.00 0.00 H new ATOM 572 N HIS A 39 -6.630 2.720 -8.811 1.00 0.00 N ATOM 573 CA HIS A 39 -7.265 4.025 -8.959 1.00 0.00 C ATOM 574 C HIS A 39 -6.218 5.131 -9.050 1.00 0.00 C ATOM 575 O HIS A 39 -5.386 5.287 -8.156 1.00 0.00 O ATOM 576 CB HIS A 39 -8.207 4.293 -7.785 1.00 0.00 C ATOM 577 CG HIS A 39 -9.614 3.842 -8.030 1.00 0.00 C ATOM 578 ND1 HIS A 39 -10.470 3.462 -7.018 1.00 0.00 N ATOM 579 CD2 HIS A 39 -10.313 3.711 -9.181 1.00 0.00 C ATOM 580 CE1 HIS A 39 -11.635 3.117 -7.536 1.00 0.00 C ATOM 581 NE2 HIS A 39 -11.566 3.259 -8.847 1.00 0.00 N ATOM 0 H HIS A 39 -6.514 2.415 -7.845 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.842 4.019 -9.884 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.822 3.789 -6.899 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -8.209 5.361 -7.568 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -10.240 3.449 -6.024 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -9.953 3.923 -10.177 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -12.497 2.777 -6.982 1.00 0.00 H new ATOM 589 N ILE A 40 -6.266 5.896 -10.135 1.00 0.00 N ATOM 590 CA ILE A 40 -5.323 6.988 -10.342 1.00 0.00 C ATOM 591 C ILE A 40 -5.035 7.720 -9.036 1.00 0.00 C ATOM 592 O ILE A 40 -3.977 8.329 -8.875 1.00 0.00 O ATOM 593 CB ILE A 40 -5.849 7.998 -11.379 1.00 0.00 C ATOM 594 CG1 ILE A 40 -5.832 7.380 -12.779 1.00 0.00 C ATOM 595 CG2 ILE A 40 -5.018 9.272 -11.346 1.00 0.00 C ATOM 596 CD1 ILE A 40 -7.121 6.677 -13.145 1.00 0.00 C ATOM 0 H ILE A 40 -6.948 5.780 -10.885 1.00 0.00 H new ATOM 0 HA ILE A 40 -4.402 6.542 -10.717 1.00 0.00 H new ATOM 0 HB ILE A 40 -6.879 8.253 -11.127 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -5.634 8.163 -13.511 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -5.009 6.669 -12.843 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -5.402 9.976 -12.084 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.077 9.719 -10.354 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -3.979 9.035 -11.576 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -7.037 6.263 -14.150 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -7.310 5.871 -12.436 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -7.946 7.389 -13.113 1.00 0.00 H new ATOM 608 N SER A 41 -5.982 7.655 -8.106 1.00 0.00 N ATOM 609 CA SER A 41 -5.831 8.314 -6.814 1.00 0.00 C ATOM 610 C SER A 41 -5.250 7.355 -5.780 1.00 0.00 C ATOM 611 O SER A 41 -4.234 7.645 -5.148 1.00 0.00 O ATOM 612 CB SER A 41 -7.180 8.849 -6.330 1.00 0.00 C ATOM 613 OG SER A 41 -7.033 9.598 -5.136 1.00 0.00 O ATOM 0 H SER A 41 -6.862 7.153 -8.223 1.00 0.00 H new ATOM 0 HA SER A 41 -5.141 9.149 -6.938 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.625 9.475 -7.103 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.864 8.018 -6.160 1.00 0.00 H new ATOM 0 HG SER A 41 -7.909 9.930 -4.848 1.00 0.00 H new ATOM 619 N CYS A 42 -5.904 6.210 -5.611 1.00 0.00 N ATOM 620 CA CYS A 42 -5.455 5.206 -4.654 1.00 0.00 C ATOM 621 C CYS A 42 -3.973 4.895 -4.847 1.00 0.00 C ATOM 622 O CYS A 42 -3.234 4.717 -3.879 1.00 0.00 O ATOM 623 CB CYS A 42 -6.279 3.926 -4.801 1.00 0.00 C ATOM 624 SG CYS A 42 -8.041 4.124 -4.379 1.00 0.00 S ATOM 0 H CYS A 42 -6.747 5.955 -6.125 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.597 5.608 -3.651 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.200 3.572 -5.829 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -5.848 3.154 -4.164 1.00 0.00 H new ATOM 0 HG CYS A 42 -8.559 2.960 -4.123 1.00 0.00 H new ATOM 629 N PHE A 43 -3.547 4.830 -6.104 1.00 0.00 N ATOM 630 CA PHE A 43 -2.154 4.539 -6.425 1.00 0.00 C ATOM 631 C PHE A 43 -1.212 5.352 -5.542 1.00 0.00 C ATOM 632 O PHE A 43 -0.874 6.492 -5.861 1.00 0.00 O ATOM 633 CB PHE A 43 -1.875 4.838 -7.899 1.00 0.00 C ATOM 634 CG PHE A 43 -0.807 3.967 -8.496 1.00 0.00 C ATOM 635 CD1 PHE A 43 -0.817 2.597 -8.290 1.00 0.00 C ATOM 636 CD2 PHE A 43 0.207 4.518 -9.263 1.00 0.00 C ATOM 637 CE1 PHE A 43 0.165 1.793 -8.838 1.00 0.00 C ATOM 638 CE2 PHE A 43 1.191 3.719 -9.813 1.00 0.00 C ATOM 639 CZ PHE A 43 1.170 2.355 -9.601 1.00 0.00 C ATOM 0 H PHE A 43 -4.146 4.975 -6.917 1.00 0.00 H new ATOM 0 HA PHE A 43 -1.977 3.480 -6.237 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -2.796 4.711 -8.468 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -1.579 5.882 -8.000 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.601 2.152 -7.695 1.00 0.00 H new ATOM 0 HD2 PHE A 43 0.228 5.584 -9.433 1.00 0.00 H new ATOM 0 HE1 PHE A 43 0.146 0.726 -8.670 1.00 0.00 H new ATOM 0 HE2 PHE A 43 1.976 4.161 -10.408 1.00 0.00 H new ATOM 0 HZ PHE A 43 1.938 1.729 -10.031 1.00 0.00 H new ATOM 649 N ARG A 44 -0.791 4.757 -4.431 1.00 0.00 N ATOM 650 CA ARG A 44 0.111 5.425 -3.501 1.00 0.00 C ATOM 651 C ARG A 44 1.033 4.419 -2.819 1.00 0.00 C ATOM 652 O ARG A 44 0.927 3.213 -3.043 1.00 0.00 O ATOM 653 CB ARG A 44 -0.688 6.196 -2.448 1.00 0.00 C ATOM 654 CG ARG A 44 -1.632 7.231 -3.036 1.00 0.00 C ATOM 655 CD ARG A 44 -2.614 7.745 -1.995 1.00 0.00 C ATOM 656 NE ARG A 44 -3.656 6.767 -1.695 1.00 0.00 N ATOM 657 CZ ARG A 44 -4.849 7.090 -1.208 1.00 0.00 C ATOM 658 NH1 ARG A 44 -5.149 8.358 -0.968 1.00 0.00 N ATOM 659 NH2 ARG A 44 -5.745 6.142 -0.961 1.00 0.00 N ATOM 0 H ARG A 44 -1.060 3.813 -4.153 1.00 0.00 H new ATOM 0 HA ARG A 44 0.723 6.126 -4.068 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -1.264 5.488 -1.852 1.00 0.00 H new ATOM 0 HB3 ARG A 44 0.006 6.693 -1.770 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.055 8.065 -3.437 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.180 6.793 -3.870 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -2.076 7.993 -1.080 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -3.074 8.666 -2.354 1.00 0.00 H new ATOM 0 HE ARG A 44 -3.457 5.782 -1.869 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -4.463 9.089 -1.157 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -6.066 8.603 -0.594 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -5.518 5.165 -1.145 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -6.661 6.391 -0.587 1.00 0.00 H new ATOM 673 N CYS A 45 1.939 4.923 -1.987 1.00 0.00 N ATOM 674 CA CYS A 45 2.881 4.069 -1.273 1.00 0.00 C ATOM 675 C CYS A 45 2.259 3.527 0.010 1.00 0.00 C ATOM 676 O CYS A 45 1.611 4.262 0.757 1.00 0.00 O ATOM 677 CB CYS A 45 4.158 4.845 -0.946 1.00 0.00 C ATOM 678 SG CYS A 45 5.386 3.891 0.001 1.00 0.00 S ATOM 0 H CYS A 45 2.041 5.919 -1.791 1.00 0.00 H new ATOM 0 HA CYS A 45 3.131 3.227 -1.918 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.614 5.181 -1.877 1.00 0.00 H new ATOM 0 HB3 CYS A 45 3.893 5.738 -0.380 1.00 0.00 H new ATOM 0 HG CYS A 45 6.550 4.462 -0.099 1.00 0.00 H new ATOM 683 N SER A 46 2.460 2.237 0.261 1.00 0.00 N ATOM 684 CA SER A 46 1.917 1.596 1.452 1.00 0.00 C ATOM 685 C SER A 46 2.774 1.906 2.675 1.00 0.00 C ATOM 686 O SER A 46 2.671 1.239 3.705 1.00 0.00 O ATOM 687 CB SER A 46 1.829 0.082 1.247 1.00 0.00 C ATOM 688 OG SER A 46 0.702 -0.262 0.460 1.00 0.00 O ATOM 0 H SER A 46 2.995 1.615 -0.345 1.00 0.00 H new ATOM 0 HA SER A 46 0.916 1.991 1.622 1.00 0.00 H new ATOM 0 HB2 SER A 46 2.738 -0.276 0.763 1.00 0.00 H new ATOM 0 HB3 SER A 46 1.766 -0.416 2.215 1.00 0.00 H new ATOM 0 HG SER A 46 1.000 -0.576 -0.419 1.00 0.00 H new ATOM 694 N TYR A 47 3.620 2.923 2.554 1.00 0.00 N ATOM 695 CA TYR A 47 4.498 3.321 3.648 1.00 0.00 C ATOM 696 C TYR A 47 4.231 4.765 4.062 1.00 0.00 C ATOM 697 O TYR A 47 4.006 5.055 5.237 1.00 0.00 O ATOM 698 CB TYR A 47 5.963 3.158 3.239 1.00 0.00 C ATOM 699 CG TYR A 47 6.925 3.198 4.405 1.00 0.00 C ATOM 700 CD1 TYR A 47 6.971 4.295 5.256 1.00 0.00 C ATOM 701 CD2 TYR A 47 7.788 2.138 4.655 1.00 0.00 C ATOM 702 CE1 TYR A 47 7.849 4.336 6.322 1.00 0.00 C ATOM 703 CE2 TYR A 47 8.668 2.170 5.720 1.00 0.00 C ATOM 704 CZ TYR A 47 8.695 3.271 6.550 1.00 0.00 C ATOM 705 OH TYR A 47 9.571 3.307 7.611 1.00 0.00 O ATOM 0 H TYR A 47 3.716 3.487 1.709 1.00 0.00 H new ATOM 0 HA TYR A 47 4.292 2.674 4.500 1.00 0.00 H new ATOM 0 HB2 TYR A 47 6.082 2.211 2.713 1.00 0.00 H new ATOM 0 HB3 TYR A 47 6.225 3.948 2.535 1.00 0.00 H new ATOM 0 HD1 TYR A 47 6.309 5.130 5.081 1.00 0.00 H new ATOM 0 HD2 TYR A 47 7.771 1.275 4.006 1.00 0.00 H new ATOM 0 HE1 TYR A 47 7.873 5.197 6.973 1.00 0.00 H new ATOM 0 HE2 TYR A 47 9.331 1.337 5.901 1.00 0.00 H new ATOM 0 HH TYR A 47 10.094 2.479 7.631 1.00 0.00 H new ATOM 715 N CYS A 48 4.258 5.668 3.087 1.00 0.00 N ATOM 716 CA CYS A 48 4.020 7.082 3.348 1.00 0.00 C ATOM 717 C CYS A 48 2.624 7.492 2.887 1.00 0.00 C ATOM 718 O CYS A 48 2.059 8.468 3.378 1.00 0.00 O ATOM 719 CB CYS A 48 5.073 7.937 2.641 1.00 0.00 C ATOM 720 SG CYS A 48 5.447 7.401 0.940 1.00 0.00 S ATOM 0 H CYS A 48 4.442 5.445 2.109 1.00 0.00 H new ATOM 0 HA CYS A 48 4.092 7.245 4.423 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.730 8.971 2.617 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.992 7.920 3.226 1.00 0.00 H new ATOM 0 HG CYS A 48 5.547 6.105 0.905 1.00 0.00 H new ATOM 725 N ASN A 49 2.074 6.738 1.941 1.00 0.00 N ATOM 726 CA ASN A 49 0.744 7.023 1.413 1.00 0.00 C ATOM 727 C ASN A 49 0.751 8.301 0.580 1.00 0.00 C ATOM 728 O ASN A 49 -0.041 9.212 0.816 1.00 0.00 O ATOM 729 CB ASN A 49 -0.264 7.152 2.557 1.00 0.00 C ATOM 730 CG ASN A 49 -1.699 7.132 2.068 1.00 0.00 C ATOM 731 OD1 ASN A 49 -2.125 6.190 1.398 1.00 0.00 O ATOM 732 ND2 ASN A 49 -2.452 8.173 2.400 1.00 0.00 N ATOM 0 H ASN A 49 2.528 5.925 1.524 1.00 0.00 H new ATOM 0 HA ASN A 49 0.450 6.193 0.770 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -0.113 6.337 3.265 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -0.080 8.081 3.097 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -3.426 8.215 2.099 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -2.057 8.931 2.957 1.00 0.00 H new ATOM 739 N ASN A 50 1.652 8.359 -0.396 1.00 0.00 N ATOM 740 CA ASN A 50 1.762 9.525 -1.265 1.00 0.00 C ATOM 741 C ASN A 50 1.336 9.184 -2.690 1.00 0.00 C ATOM 742 O ASN A 50 1.410 8.031 -3.113 1.00 0.00 O ATOM 743 CB ASN A 50 3.198 10.054 -1.263 1.00 0.00 C ATOM 744 CG ASN A 50 3.494 10.919 -0.053 1.00 0.00 C ATOM 745 OD1 ASN A 50 2.760 11.861 0.245 1.00 0.00 O ATOM 746 ND2 ASN A 50 4.575 10.601 0.651 1.00 0.00 N ATOM 0 H ASN A 50 2.316 7.613 -0.605 1.00 0.00 H new ATOM 0 HA ASN A 50 1.096 10.298 -0.881 1.00 0.00 H new ATOM 0 HB2 ASN A 50 3.892 9.214 -1.284 1.00 0.00 H new ATOM 0 HB3 ASN A 50 3.370 10.632 -2.171 1.00 0.00 H new ATOM 0 HD21 ASN A 50 4.825 11.147 1.476 1.00 0.00 H new ATOM 0 HD22 ASN A 50 5.155 9.811 0.367 1.00 0.00 H new ATOM 753 N LYS A 51 0.888 10.196 -3.425 1.00 0.00 N ATOM 754 CA LYS A 51 0.451 10.006 -4.803 1.00 0.00 C ATOM 755 C LYS A 51 1.629 9.648 -5.703 1.00 0.00 C ATOM 756 O LYS A 51 2.675 10.296 -5.661 1.00 0.00 O ATOM 757 CB LYS A 51 -0.234 11.273 -5.322 1.00 0.00 C ATOM 758 CG LYS A 51 -1.734 11.293 -5.087 1.00 0.00 C ATOM 759 CD LYS A 51 -2.489 10.671 -6.250 1.00 0.00 C ATOM 760 CE LYS A 51 -2.754 11.688 -7.350 1.00 0.00 C ATOM 761 NZ LYS A 51 -3.937 12.540 -7.043 1.00 0.00 N ATOM 0 H LYS A 51 0.818 11.157 -3.089 1.00 0.00 H new ATOM 0 HA LYS A 51 -0.261 9.181 -4.821 1.00 0.00 H new ATOM 0 HB2 LYS A 51 0.213 12.142 -4.838 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -0.041 11.369 -6.390 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -1.967 10.752 -4.170 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -2.067 12.321 -4.944 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -1.914 9.838 -6.654 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -3.435 10.263 -5.894 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -1.875 12.320 -7.480 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -2.916 11.168 -8.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -4.085 13.220 -7.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -4.781 11.940 -6.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -3.772 13.056 -6.155 1.00 0.00 H new ATOM 775 N LEU A 52 1.451 8.613 -6.518 1.00 0.00 N ATOM 776 CA LEU A 52 2.500 8.169 -7.430 1.00 0.00 C ATOM 777 C LEU A 52 1.954 7.999 -8.844 1.00 0.00 C ATOM 778 O LEU A 52 0.750 8.112 -9.074 1.00 0.00 O ATOM 779 CB LEU A 52 3.103 6.851 -6.942 1.00 0.00 C ATOM 780 CG LEU A 52 3.551 6.819 -5.480 1.00 0.00 C ATOM 781 CD1 LEU A 52 3.458 5.406 -4.924 1.00 0.00 C ATOM 782 CD2 LEU A 52 4.968 7.356 -5.344 1.00 0.00 C ATOM 0 H LEU A 52 0.591 8.066 -6.566 1.00 0.00 H new ATOM 0 HA LEU A 52 3.278 8.932 -7.449 1.00 0.00 H new ATOM 0 HB2 LEU A 52 2.368 6.060 -7.094 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.962 6.613 -7.570 1.00 0.00 H new ATOM 0 HG LEU A 52 2.885 7.459 -4.902 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.781 5.403 -3.883 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.427 5.058 -4.985 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.100 4.743 -5.505 1.00 0.00 H new ATOM 0 HD21 LEU A 52 5.270 7.326 -4.297 1.00 0.00 H new ATOM 0 HD22 LEU A 52 5.648 6.743 -5.935 1.00 0.00 H new ATOM 0 HD23 LEU A 52 5.003 8.385 -5.702 1.00 0.00 H new ATOM 794 N SER A 53 2.849 7.724 -9.789 1.00 0.00 N ATOM 795 CA SER A 53 2.457 7.539 -11.181 1.00 0.00 C ATOM 796 C SER A 53 3.043 6.247 -11.743 1.00 0.00 C ATOM 797 O SER A 53 3.690 5.482 -11.027 1.00 0.00 O ATOM 798 CB SER A 53 2.917 8.730 -12.024 1.00 0.00 C ATOM 799 OG SER A 53 2.000 9.806 -11.930 1.00 0.00 O ATOM 0 H SER A 53 3.849 7.625 -9.615 1.00 0.00 H new ATOM 0 HA SER A 53 1.370 7.472 -11.221 1.00 0.00 H new ATOM 0 HB2 SER A 53 3.902 9.057 -11.690 1.00 0.00 H new ATOM 0 HB3 SER A 53 3.019 8.425 -13.065 1.00 0.00 H new ATOM 0 HG SER A 53 2.318 10.555 -12.476 1.00 0.00 H new ATOM 805 N LEU A 54 2.811 6.011 -13.029 1.00 0.00 N ATOM 806 CA LEU A 54 3.315 4.811 -13.690 1.00 0.00 C ATOM 807 C LEU A 54 4.800 4.948 -14.008 1.00 0.00 C ATOM 808 O LEU A 54 5.240 4.639 -15.114 1.00 0.00 O ATOM 809 CB LEU A 54 2.529 4.544 -14.975 1.00 0.00 C ATOM 810 CG LEU A 54 1.143 3.924 -14.797 1.00 0.00 C ATOM 811 CD1 LEU A 54 0.441 3.792 -16.140 1.00 0.00 C ATOM 812 CD2 LEU A 54 1.248 2.569 -14.113 1.00 0.00 C ATOM 0 H LEU A 54 2.277 6.634 -13.635 1.00 0.00 H new ATOM 0 HA LEU A 54 3.184 3.969 -13.010 1.00 0.00 H new ATOM 0 HB2 LEU A 54 2.417 5.486 -15.511 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.121 3.884 -15.609 1.00 0.00 H new ATOM 0 HG LEU A 54 0.550 4.583 -14.163 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -0.544 3.349 -15.994 1.00 0.00 H new ATOM 0 HD12 LEU A 54 0.332 4.778 -16.592 1.00 0.00 H new ATOM 0 HD13 LEU A 54 1.031 3.155 -16.798 1.00 0.00 H new ATOM 0 HD21 LEU A 54 0.252 2.143 -13.995 1.00 0.00 H new ATOM 0 HD22 LEU A 54 1.859 1.901 -14.721 1.00 0.00 H new ATOM 0 HD23 LEU A 54 1.709 2.691 -13.133 1.00 0.00 H new ATOM 824 N GLY A 55 5.570 5.412 -13.027 1.00 0.00 N ATOM 825 CA GLY A 55 6.998 5.579 -13.222 1.00 0.00 C ATOM 826 C GLY A 55 7.747 5.736 -11.913 1.00 0.00 C ATOM 827 O GLY A 55 8.897 5.313 -11.792 1.00 0.00 O ATOM 0 H GLY A 55 5.230 5.675 -12.102 1.00 0.00 H new ATOM 0 HA2 GLY A 55 7.391 4.717 -13.761 1.00 0.00 H new ATOM 0 HA3 GLY A 55 7.177 6.454 -13.847 1.00 0.00 H new ATOM 831 N THR A 56 7.095 6.348 -10.930 1.00 0.00 N ATOM 832 CA THR A 56 7.707 6.563 -9.625 1.00 0.00 C ATOM 833 C THR A 56 7.317 5.461 -8.646 1.00 0.00 C ATOM 834 O THR A 56 7.947 5.294 -7.601 1.00 0.00 O ATOM 835 CB THR A 56 7.303 7.926 -9.032 1.00 0.00 C ATOM 836 OG1 THR A 56 5.890 7.961 -8.803 1.00 0.00 O ATOM 837 CG2 THR A 56 7.698 9.060 -9.965 1.00 0.00 C ATOM 0 H THR A 56 6.143 6.704 -11.013 1.00 0.00 H new ATOM 0 HA THR A 56 8.786 6.546 -9.776 1.00 0.00 H new ATOM 0 HB THR A 56 7.828 8.055 -8.085 1.00 0.00 H new ATOM 0 HG1 THR A 56 5.641 8.830 -8.424 1.00 0.00 H new ATOM 0 HG21 THR A 56 7.403 10.013 -9.525 1.00 0.00 H new ATOM 0 HG22 THR A 56 8.778 9.049 -10.115 1.00 0.00 H new ATOM 0 HG23 THR A 56 7.197 8.933 -10.925 1.00 0.00 H new ATOM 845 N TYR A 57 6.277 4.711 -8.992 1.00 0.00 N ATOM 846 CA TYR A 57 5.802 3.625 -8.142 1.00 0.00 C ATOM 847 C TYR A 57 6.745 2.427 -8.211 1.00 0.00 C ATOM 848 O TYR A 57 7.717 2.431 -8.965 1.00 0.00 O ATOM 849 CB TYR A 57 4.392 3.202 -8.559 1.00 0.00 C ATOM 850 CG TYR A 57 4.372 2.111 -9.606 1.00 0.00 C ATOM 851 CD1 TYR A 57 4.434 2.418 -10.960 1.00 0.00 C ATOM 852 CD2 TYR A 57 4.292 0.773 -9.241 1.00 0.00 C ATOM 853 CE1 TYR A 57 4.415 1.425 -11.919 1.00 0.00 C ATOM 854 CE2 TYR A 57 4.274 -0.228 -10.194 1.00 0.00 C ATOM 855 CZ TYR A 57 4.335 0.104 -11.532 1.00 0.00 C ATOM 856 OH TYR A 57 4.317 -0.889 -12.484 1.00 0.00 O ATOM 0 H TYR A 57 5.747 4.835 -9.855 1.00 0.00 H new ATOM 0 HA TYR A 57 5.777 3.987 -7.114 1.00 0.00 H new ATOM 0 HB2 TYR A 57 3.849 2.859 -7.678 1.00 0.00 H new ATOM 0 HB3 TYR A 57 3.859 4.072 -8.943 1.00 0.00 H new ATOM 0 HD1 TYR A 57 4.498 3.451 -11.267 1.00 0.00 H new ATOM 0 HD2 TYR A 57 4.243 0.510 -8.195 1.00 0.00 H new ATOM 0 HE1 TYR A 57 4.463 1.682 -12.967 1.00 0.00 H new ATOM 0 HE2 TYR A 57 4.213 -1.263 -9.893 1.00 0.00 H new ATOM 0 HH TYR A 57 4.259 -1.763 -12.044 1.00 0.00 H new ATOM 866 N ALA A 58 6.450 1.403 -7.417 1.00 0.00 N ATOM 867 CA ALA A 58 7.268 0.198 -7.388 1.00 0.00 C ATOM 868 C ALA A 58 6.611 -0.892 -6.549 1.00 0.00 C ATOM 869 O ALA A 58 6.563 -0.801 -5.322 1.00 0.00 O ATOM 870 CB ALA A 58 8.656 0.515 -6.851 1.00 0.00 C ATOM 0 H ALA A 58 5.650 1.384 -6.785 1.00 0.00 H new ATOM 0 HA ALA A 58 7.361 -0.172 -8.409 1.00 0.00 H new ATOM 0 HB1 ALA A 58 9.256 -0.395 -6.835 1.00 0.00 H new ATOM 0 HB2 ALA A 58 9.135 1.254 -7.493 1.00 0.00 H new ATOM 0 HB3 ALA A 58 8.573 0.913 -5.840 1.00 0.00 H new ATOM 876 N SER A 59 6.104 -1.923 -7.218 1.00 0.00 N ATOM 877 CA SER A 59 5.445 -3.029 -6.533 1.00 0.00 C ATOM 878 C SER A 59 6.375 -4.234 -6.427 1.00 0.00 C ATOM 879 O SER A 59 7.181 -4.492 -7.322 1.00 0.00 O ATOM 880 CB SER A 59 4.164 -3.423 -7.271 1.00 0.00 C ATOM 881 OG SER A 59 4.445 -3.823 -8.601 1.00 0.00 O ATOM 0 H SER A 59 6.137 -2.015 -8.233 1.00 0.00 H new ATOM 0 HA SER A 59 5.189 -2.699 -5.526 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.670 -4.237 -6.740 1.00 0.00 H new ATOM 0 HB3 SER A 59 3.472 -2.581 -7.280 1.00 0.00 H new ATOM 0 HG SER A 59 4.103 -3.149 -9.225 1.00 0.00 H new ATOM 887 N LEU A 60 6.258 -4.968 -5.326 1.00 0.00 N ATOM 888 CA LEU A 60 7.088 -6.147 -5.100 1.00 0.00 C ATOM 889 C LEU A 60 6.229 -7.402 -4.976 1.00 0.00 C ATOM 890 O LEU A 60 6.187 -8.230 -5.887 1.00 0.00 O ATOM 891 CB LEU A 60 7.932 -5.966 -3.838 1.00 0.00 C ATOM 892 CG LEU A 60 8.928 -7.085 -3.530 1.00 0.00 C ATOM 893 CD1 LEU A 60 10.001 -7.155 -4.605 1.00 0.00 C ATOM 894 CD2 LEU A 60 9.556 -6.879 -2.160 1.00 0.00 C ATOM 0 H LEU A 60 5.597 -4.768 -4.576 1.00 0.00 H new ATOM 0 HA LEU A 60 7.750 -6.265 -5.958 1.00 0.00 H new ATOM 0 HB2 LEU A 60 8.484 -5.030 -3.925 1.00 0.00 H new ATOM 0 HB3 LEU A 60 7.259 -5.861 -2.987 1.00 0.00 H new ATOM 0 HG LEU A 60 8.389 -8.032 -3.521 1.00 0.00 H new ATOM 0 HD11 LEU A 60 10.701 -7.957 -4.369 1.00 0.00 H new ATOM 0 HD12 LEU A 60 9.536 -7.352 -5.571 1.00 0.00 H new ATOM 0 HD13 LEU A 60 10.537 -6.207 -4.647 1.00 0.00 H new ATOM 0 HD21 LEU A 60 10.262 -7.685 -1.958 1.00 0.00 H new ATOM 0 HD22 LEU A 60 10.081 -5.924 -2.140 1.00 0.00 H new ATOM 0 HD23 LEU A 60 8.776 -6.881 -1.398 1.00 0.00 H new ATOM 906 N HIS A 61 5.545 -7.535 -3.845 1.00 0.00 N ATOM 907 CA HIS A 61 4.684 -8.687 -3.603 1.00 0.00 C ATOM 908 C HIS A 61 3.213 -8.283 -3.630 1.00 0.00 C ATOM 909 O HIS A 61 2.396 -8.826 -2.888 1.00 0.00 O ATOM 910 CB HIS A 61 5.024 -9.331 -2.258 1.00 0.00 C ATOM 911 CG HIS A 61 6.425 -9.854 -2.181 1.00 0.00 C ATOM 912 ND1 HIS A 61 7.164 -9.856 -1.017 1.00 0.00 N ATOM 913 CD2 HIS A 61 7.221 -10.395 -3.132 1.00 0.00 C ATOM 914 CE1 HIS A 61 8.356 -10.375 -1.256 1.00 0.00 C ATOM 915 NE2 HIS A 61 8.415 -10.711 -2.532 1.00 0.00 N ATOM 0 H HIS A 61 5.570 -6.859 -3.081 1.00 0.00 H new ATOM 0 HA HIS A 61 4.857 -9.412 -4.399 1.00 0.00 H new ATOM 0 HB2 HIS A 61 4.875 -8.598 -1.465 1.00 0.00 H new ATOM 0 HB3 HIS A 61 4.329 -10.149 -2.070 1.00 0.00 H new ATOM 0 HD2 HIS A 61 6.965 -10.550 -4.170 1.00 0.00 H new ATOM 0 HE1 HIS A 61 9.147 -10.503 -0.532 1.00 0.00 H new ATOM 0 HE2 HIS A 61 9.217 -11.136 -2.996 1.00 0.00 H new ATOM 924 N GLY A 62 2.884 -7.324 -4.490 1.00 0.00 N ATOM 925 CA GLY A 62 1.512 -6.863 -4.597 1.00 0.00 C ATOM 926 C GLY A 62 1.318 -5.480 -4.006 1.00 0.00 C ATOM 927 O GLY A 62 0.457 -4.722 -4.453 1.00 0.00 O ATOM 0 H GLY A 62 3.543 -6.858 -5.114 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.216 -6.851 -5.646 1.00 0.00 H new ATOM 0 HA3 GLY A 62 0.854 -7.568 -4.088 1.00 0.00 H new ATOM 931 N ARG A 63 2.119 -5.152 -2.998 1.00 0.00 N ATOM 932 CA ARG A 63 2.029 -3.852 -2.343 1.00 0.00 C ATOM 933 C ARG A 63 2.850 -2.808 -3.093 1.00 0.00 C ATOM 934 O ARG A 63 3.927 -3.105 -3.610 1.00 0.00 O ATOM 935 CB ARG A 63 2.511 -3.953 -0.895 1.00 0.00 C ATOM 936 CG ARG A 63 1.431 -4.398 0.078 1.00 0.00 C ATOM 937 CD ARG A 63 0.696 -3.210 0.677 1.00 0.00 C ATOM 938 NE ARG A 63 0.087 -3.535 1.964 1.00 0.00 N ATOM 939 CZ ARG A 63 -1.152 -3.995 2.096 1.00 0.00 C ATOM 940 NH1 ARG A 63 -1.910 -4.183 1.024 1.00 0.00 N ATOM 941 NH2 ARG A 63 -1.635 -4.268 3.301 1.00 0.00 N ATOM 0 H ARG A 63 2.837 -5.768 -2.617 1.00 0.00 H new ATOM 0 HA ARG A 63 0.984 -3.540 -2.350 1.00 0.00 H new ATOM 0 HB2 ARG A 63 3.343 -4.655 -0.846 1.00 0.00 H new ATOM 0 HB3 ARG A 63 2.894 -2.982 -0.580 1.00 0.00 H new ATOM 0 HG2 ARG A 63 0.720 -5.045 -0.437 1.00 0.00 H new ATOM 0 HG3 ARG A 63 1.880 -4.989 0.876 1.00 0.00 H new ATOM 0 HD2 ARG A 63 1.391 -2.380 0.804 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -0.076 -2.875 -0.015 1.00 0.00 H new ATOM 0 HE ARG A 63 0.644 -3.401 2.808 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -1.542 -3.974 0.096 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -2.861 -4.536 1.128 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -1.055 -4.125 4.128 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -2.587 -4.621 3.401 1.00 0.00 H new ATOM 955 N ILE A 64 2.334 -1.585 -3.148 1.00 0.00 N ATOM 956 CA ILE A 64 3.020 -0.496 -3.833 1.00 0.00 C ATOM 957 C ILE A 64 3.990 0.218 -2.898 1.00 0.00 C ATOM 958 O ILE A 64 3.824 0.194 -1.679 1.00 0.00 O ATOM 959 CB ILE A 64 2.022 0.530 -4.401 1.00 0.00 C ATOM 960 CG1 ILE A 64 0.815 -0.185 -5.012 1.00 0.00 C ATOM 961 CG2 ILE A 64 2.701 1.414 -5.436 1.00 0.00 C ATOM 962 CD1 ILE A 64 1.159 -1.022 -6.224 1.00 0.00 C ATOM 0 H ILE A 64 1.443 -1.323 -2.726 1.00 0.00 H new ATOM 0 HA ILE A 64 3.576 -0.943 -4.657 1.00 0.00 H new ATOM 0 HB ILE A 64 1.672 1.163 -3.586 1.00 0.00 H new ATOM 0 HG12 ILE A 64 0.361 -0.825 -4.256 1.00 0.00 H new ATOM 0 HG13 ILE A 64 0.067 0.557 -5.293 1.00 0.00 H new ATOM 0 HG21 ILE A 64 1.982 2.134 -5.828 1.00 0.00 H new ATOM 0 HG22 ILE A 64 3.531 1.946 -4.972 1.00 0.00 H new ATOM 0 HG23 ILE A 64 3.077 0.796 -6.252 1.00 0.00 H new ATOM 0 HD11 ILE A 64 0.256 -1.499 -6.605 1.00 0.00 H new ATOM 0 HD12 ILE A 64 1.586 -0.384 -6.998 1.00 0.00 H new ATOM 0 HD13 ILE A 64 1.884 -1.787 -5.944 1.00 0.00 H new ATOM 974 N TYR A 65 5.001 0.854 -3.478 1.00 0.00 N ATOM 975 CA TYR A 65 5.999 1.576 -2.697 1.00 0.00 C ATOM 976 C TYR A 65 6.683 2.647 -3.542 1.00 0.00 C ATOM 977 O TYR A 65 6.843 2.490 -4.753 1.00 0.00 O ATOM 978 CB TYR A 65 7.042 0.605 -2.142 1.00 0.00 C ATOM 979 CG TYR A 65 6.531 -0.247 -1.003 1.00 0.00 C ATOM 980 CD1 TYR A 65 6.646 0.178 0.315 1.00 0.00 C ATOM 981 CD2 TYR A 65 5.934 -1.479 -1.244 1.00 0.00 C ATOM 982 CE1 TYR A 65 6.180 -0.598 1.359 1.00 0.00 C ATOM 983 CE2 TYR A 65 5.464 -2.260 -0.206 1.00 0.00 C ATOM 984 CZ TYR A 65 5.590 -1.816 1.094 1.00 0.00 C ATOM 985 OH TYR A 65 5.125 -2.592 2.130 1.00 0.00 O ATOM 0 H TYR A 65 5.152 0.885 -4.486 1.00 0.00 H new ATOM 0 HA TYR A 65 5.489 2.065 -1.867 1.00 0.00 H new ATOM 0 HB2 TYR A 65 7.384 -0.046 -2.946 1.00 0.00 H new ATOM 0 HB3 TYR A 65 7.908 1.172 -1.800 1.00 0.00 H new ATOM 0 HD1 TYR A 65 7.108 1.131 0.527 1.00 0.00 H new ATOM 0 HD2 TYR A 65 5.836 -1.832 -2.260 1.00 0.00 H new ATOM 0 HE1 TYR A 65 6.277 -0.252 2.378 1.00 0.00 H new ATOM 0 HE2 TYR A 65 5.000 -3.213 -0.411 1.00 0.00 H new ATOM 0 HH TYR A 65 4.737 -3.418 1.772 1.00 0.00 H new ATOM 995 N CYS A 66 7.085 3.735 -2.894 1.00 0.00 N ATOM 996 CA CYS A 66 7.752 4.833 -3.583 1.00 0.00 C ATOM 997 C CYS A 66 9.246 4.558 -3.725 1.00 0.00 C ATOM 998 O CYS A 66 9.888 4.061 -2.800 1.00 0.00 O ATOM 999 CB CYS A 66 7.532 6.145 -2.827 1.00 0.00 C ATOM 1000 SG CYS A 66 8.263 6.173 -1.158 1.00 0.00 S ATOM 0 H CYS A 66 6.960 3.880 -1.892 1.00 0.00 H new ATOM 0 HA CYS A 66 7.321 4.920 -4.580 1.00 0.00 H new ATOM 0 HB2 CYS A 66 7.954 6.963 -3.411 1.00 0.00 H new ATOM 0 HB3 CYS A 66 6.461 6.330 -2.746 1.00 0.00 H new ATOM 0 HG CYS A 66 7.371 6.571 -0.300 1.00 0.00 H new ATOM 1005 N LYS A 67 9.794 4.886 -4.890 1.00 0.00 N ATOM 1006 CA LYS A 67 11.212 4.677 -5.155 1.00 0.00 C ATOM 1007 C LYS A 67 12.025 4.769 -3.867 1.00 0.00 C ATOM 1008 O LYS A 67 12.770 3.857 -3.509 1.00 0.00 O ATOM 1009 CB LYS A 67 11.721 5.707 -6.166 1.00 0.00 C ATOM 1010 CG LYS A 67 11.870 5.156 -7.573 1.00 0.00 C ATOM 1011 CD LYS A 67 10.526 4.762 -8.163 1.00 0.00 C ATOM 1012 CE LYS A 67 10.694 3.905 -9.409 1.00 0.00 C ATOM 1013 NZ LYS A 67 11.128 2.520 -9.075 1.00 0.00 N ATOM 0 H LYS A 67 9.277 5.298 -5.666 1.00 0.00 H new ATOM 0 HA LYS A 67 11.335 3.677 -5.572 1.00 0.00 H new ATOM 0 HB2 LYS A 67 11.034 6.553 -6.187 1.00 0.00 H new ATOM 0 HB3 LYS A 67 12.685 6.088 -5.830 1.00 0.00 H new ATOM 0 HG2 LYS A 67 12.343 5.904 -8.210 1.00 0.00 H new ATOM 0 HG3 LYS A 67 12.530 4.288 -7.557 1.00 0.00 H new ATOM 0 HD2 LYS A 67 9.947 4.215 -7.419 1.00 0.00 H new ATOM 0 HD3 LYS A 67 9.959 5.659 -8.411 1.00 0.00 H new ATOM 0 HE2 LYS A 67 9.751 3.869 -9.955 1.00 0.00 H new ATOM 0 HE3 LYS A 67 11.427 4.366 -10.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 11.916 2.244 -9.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 11.438 2.483 -8.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 10.333 1.864 -9.214 1.00 0.00 H new ATOM 1027 N PRO A 68 11.880 5.895 -3.154 1.00 0.00 N ATOM 1028 CA PRO A 68 12.591 6.132 -1.894 1.00 0.00 C ATOM 1029 C PRO A 68 12.497 4.943 -0.943 1.00 0.00 C ATOM 1030 O PRO A 68 13.499 4.291 -0.648 1.00 0.00 O ATOM 1031 CB PRO A 68 11.873 7.347 -1.303 1.00 0.00 C ATOM 1032 CG PRO A 68 11.305 8.061 -2.481 1.00 0.00 C ATOM 1033 CD PRO A 68 11.009 7.024 -3.521 1.00 0.00 C ATOM 0 HA PRO A 68 13.658 6.286 -2.052 1.00 0.00 H new ATOM 0 HB2 PRO A 68 11.090 7.045 -0.608 1.00 0.00 H new ATOM 0 HB3 PRO A 68 12.563 7.984 -0.749 1.00 0.00 H new ATOM 0 HG2 PRO A 68 10.399 8.600 -2.205 1.00 0.00 H new ATOM 0 HG3 PRO A 68 12.011 8.799 -2.862 1.00 0.00 H new ATOM 0 HD2 PRO A 68 9.958 6.737 -3.511 1.00 0.00 H new ATOM 0 HD3 PRO A 68 11.230 7.390 -4.524 1.00 0.00 H new ATOM 1041 N HIS A 69 11.287 4.666 -0.467 1.00 0.00 N ATOM 1042 CA HIS A 69 11.063 3.555 0.450 1.00 0.00 C ATOM 1043 C HIS A 69 11.416 2.226 -0.210 1.00 0.00 C ATOM 1044 O HIS A 69 12.139 1.409 0.362 1.00 0.00 O ATOM 1045 CB HIS A 69 9.606 3.535 0.914 1.00 0.00 C ATOM 1046 CG HIS A 69 9.321 4.489 2.034 1.00 0.00 C ATOM 1047 ND1 HIS A 69 8.119 5.149 2.173 1.00 0.00 N ATOM 1048 CD2 HIS A 69 10.092 4.891 3.072 1.00 0.00 C ATOM 1049 CE1 HIS A 69 8.162 5.917 3.247 1.00 0.00 C ATOM 1050 NE2 HIS A 69 9.348 5.778 3.811 1.00 0.00 N ATOM 0 H HIS A 69 10.447 5.196 -0.701 1.00 0.00 H new ATOM 0 HA HIS A 69 11.711 3.695 1.315 1.00 0.00 H new ATOM 0 HB2 HIS A 69 8.961 3.776 0.069 1.00 0.00 H new ATOM 0 HB3 HIS A 69 9.349 2.525 1.233 1.00 0.00 H new ATOM 0 HD2 HIS A 69 11.103 4.573 3.280 1.00 0.00 H new ATOM 0 HE1 HIS A 69 7.363 6.551 3.603 1.00 0.00 H new ATOM 0 HE2 HIS A 69 9.661 6.252 4.658 1.00 0.00 H new ATOM 1058 N PHE A 70 10.901 2.014 -1.417 1.00 0.00 N ATOM 1059 CA PHE A 70 11.161 0.784 -2.154 1.00 0.00 C ATOM 1060 C PHE A 70 12.643 0.424 -2.107 1.00 0.00 C ATOM 1061 O PHE A 70 13.009 -0.702 -1.774 1.00 0.00 O ATOM 1062 CB PHE A 70 10.705 0.929 -3.608 1.00 0.00 C ATOM 1063 CG PHE A 70 11.332 -0.073 -4.535 1.00 0.00 C ATOM 1064 CD1 PHE A 70 12.647 0.072 -4.947 1.00 0.00 C ATOM 1065 CD2 PHE A 70 10.606 -1.159 -4.996 1.00 0.00 C ATOM 1066 CE1 PHE A 70 13.227 -0.848 -5.800 1.00 0.00 C ATOM 1067 CE2 PHE A 70 11.180 -2.082 -5.849 1.00 0.00 C ATOM 1068 CZ PHE A 70 12.492 -1.926 -6.252 1.00 0.00 C ATOM 0 H PHE A 70 10.301 2.679 -1.905 1.00 0.00 H new ATOM 0 HA PHE A 70 10.595 -0.019 -1.682 1.00 0.00 H new ATOM 0 HB2 PHE A 70 9.621 0.825 -3.653 1.00 0.00 H new ATOM 0 HB3 PHE A 70 10.943 1.934 -3.957 1.00 0.00 H new ATOM 0 HD1 PHE A 70 13.226 0.914 -4.597 1.00 0.00 H new ATOM 0 HD2 PHE A 70 9.580 -1.286 -4.685 1.00 0.00 H new ATOM 0 HE1 PHE A 70 14.253 -0.724 -6.112 1.00 0.00 H new ATOM 0 HE2 PHE A 70 10.603 -2.925 -6.200 1.00 0.00 H new ATOM 0 HZ PHE A 70 12.942 -2.646 -6.919 1.00 0.00 H new ATOM 1078 N ASN A 71 13.491 1.390 -2.445 1.00 0.00 N ATOM 1079 CA ASN A 71 14.934 1.176 -2.443 1.00 0.00 C ATOM 1080 C ASN A 71 15.483 1.189 -1.020 1.00 0.00 C ATOM 1081 O ASN A 71 16.372 0.409 -0.681 1.00 0.00 O ATOM 1082 CB ASN A 71 15.631 2.249 -3.281 1.00 0.00 C ATOM 1083 CG ASN A 71 15.334 2.110 -4.762 1.00 0.00 C ATOM 1084 OD1 ASN A 71 15.821 1.190 -5.420 1.00 0.00 O ATOM 1085 ND2 ASN A 71 14.532 3.025 -5.293 1.00 0.00 N ATOM 0 H ASN A 71 13.204 2.328 -2.724 1.00 0.00 H new ATOM 0 HA ASN A 71 15.132 0.198 -2.881 1.00 0.00 H new ATOM 0 HB2 ASN A 71 15.314 3.235 -2.941 1.00 0.00 H new ATOM 0 HB3 ASN A 71 16.708 2.188 -3.122 1.00 0.00 H new ATOM 0 HD21 ASN A 71 14.296 2.983 -6.285 1.00 0.00 H new ATOM 0 HD22 ASN A 71 14.151 3.770 -4.709 1.00 0.00 H new ATOM 1092 N GLN A 72 14.947 2.080 -0.192 1.00 0.00 N ATOM 1093 CA GLN A 72 15.385 2.195 1.194 1.00 0.00 C ATOM 1094 C GLN A 72 15.196 0.875 1.935 1.00 0.00 C ATOM 1095 O GLN A 72 15.861 0.615 2.939 1.00 0.00 O ATOM 1096 CB GLN A 72 14.611 3.308 1.904 1.00 0.00 C ATOM 1097 CG GLN A 72 14.628 3.188 3.420 1.00 0.00 C ATOM 1098 CD GLN A 72 14.221 4.474 4.111 1.00 0.00 C ATOM 1099 OE1 GLN A 72 13.229 5.104 3.743 1.00 0.00 O ATOM 1100 NE2 GLN A 72 14.987 4.872 5.120 1.00 0.00 N ATOM 0 H GLN A 72 14.209 2.732 -0.457 1.00 0.00 H new ATOM 0 HA GLN A 72 16.447 2.443 1.195 1.00 0.00 H new ATOM 0 HB2 GLN A 72 15.033 4.272 1.619 1.00 0.00 H new ATOM 0 HB3 GLN A 72 13.577 3.298 1.558 1.00 0.00 H new ATOM 0 HG2 GLN A 72 13.954 2.387 3.725 1.00 0.00 H new ATOM 0 HG3 GLN A 72 15.628 2.905 3.747 1.00 0.00 H new ATOM 0 HE21 GLN A 72 15.800 4.319 5.392 1.00 0.00 H new ATOM 0 HE22 GLN A 72 14.762 5.730 5.623 1.00 0.00 H new ATOM 1109 N LEU A 73 14.287 0.046 1.435 1.00 0.00 N ATOM 1110 CA LEU A 73 14.010 -1.247 2.050 1.00 0.00 C ATOM 1111 C LEU A 73 14.538 -2.386 1.183 1.00 0.00 C ATOM 1112 O LEU A 73 15.238 -3.276 1.667 1.00 0.00 O ATOM 1113 CB LEU A 73 12.507 -1.417 2.274 1.00 0.00 C ATOM 1114 CG LEU A 73 11.776 -0.211 2.866 1.00 0.00 C ATOM 1115 CD1 LEU A 73 10.289 -0.283 2.558 1.00 0.00 C ATOM 1116 CD2 LEU A 73 12.008 -0.132 4.368 1.00 0.00 C ATOM 0 H LEU A 73 13.729 0.246 0.605 1.00 0.00 H new ATOM 0 HA LEU A 73 14.520 -1.280 3.013 1.00 0.00 H new ATOM 0 HB2 LEU A 73 12.043 -1.665 1.319 1.00 0.00 H new ATOM 0 HB3 LEU A 73 12.353 -2.270 2.934 1.00 0.00 H new ATOM 0 HG LEU A 73 12.177 0.693 2.408 1.00 0.00 H new ATOM 0 HD11 LEU A 73 9.786 0.584 2.987 1.00 0.00 H new ATOM 0 HD12 LEU A 73 10.141 -0.290 1.478 1.00 0.00 H new ATOM 0 HD13 LEU A 73 9.872 -1.194 2.987 1.00 0.00 H new ATOM 0 HD21 LEU A 73 11.481 0.732 4.773 1.00 0.00 H new ATOM 0 HD22 LEU A 73 11.635 -1.040 4.842 1.00 0.00 H new ATOM 0 HD23 LEU A 73 13.075 -0.031 4.567 1.00 0.00 H new ATOM 1128 N PHE A 74 14.200 -2.351 -0.102 1.00 0.00 N ATOM 1129 CA PHE A 74 14.641 -3.379 -1.037 1.00 0.00 C ATOM 1130 C PHE A 74 16.162 -3.384 -1.162 1.00 0.00 C ATOM 1131 O PHE A 74 16.840 -4.244 -0.598 1.00 0.00 O ATOM 1132 CB PHE A 74 14.006 -3.155 -2.411 1.00 0.00 C ATOM 1133 CG PHE A 74 12.515 -3.333 -2.418 1.00 0.00 C ATOM 1134 CD1 PHE A 74 11.795 -3.304 -1.235 1.00 0.00 C ATOM 1135 CD2 PHE A 74 11.833 -3.529 -3.608 1.00 0.00 C ATOM 1136 CE1 PHE A 74 10.422 -3.467 -1.238 1.00 0.00 C ATOM 1137 CE2 PHE A 74 10.461 -3.691 -3.618 1.00 0.00 C ATOM 1138 CZ PHE A 74 9.755 -3.662 -2.431 1.00 0.00 C ATOM 0 H PHE A 74 13.622 -1.622 -0.519 1.00 0.00 H new ATOM 0 HA PHE A 74 14.322 -4.347 -0.651 1.00 0.00 H new ATOM 0 HB2 PHE A 74 14.245 -2.148 -2.753 1.00 0.00 H new ATOM 0 HB3 PHE A 74 14.450 -3.848 -3.125 1.00 0.00 H new ATOM 0 HD1 PHE A 74 12.312 -3.152 -0.299 1.00 0.00 H new ATOM 0 HD2 PHE A 74 12.380 -3.555 -4.539 1.00 0.00 H new ATOM 0 HE1 PHE A 74 9.872 -3.442 -0.309 1.00 0.00 H new ATOM 0 HE2 PHE A 74 9.941 -3.840 -4.553 1.00 0.00 H new ATOM 0 HZ PHE A 74 8.683 -3.792 -2.436 1.00 0.00 H new