USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 426 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 139:sc= 2.17 USER MOD Set 1.2: A 48 CYS SG : rot -67:sc= -0.827 USER MOD Set 1.3: A 68 CYS SG : rot -136:sc= -1.02 USER MOD Set 1.4: A 71 HIS : no HD1:sc= -7.75! C(o=-7.4!,f=-9.2!) USER MOD Set 2.1: A 65 HIS : no HD1:sc= 0 X(o=-0.75,f=-0.75) USER MOD Set 2.2: A 67 TYR OH : rot 180:sc= -0.754 USER MOD Set 3.1: A 34 ASN : amide:sc= -2.13! C(o=-2.1!,f=-10!) USER MOD Set 3.2: A 59 GLN : amide:sc= 0 K(o=-2.1,f=-4.3) USER MOD Set 4.1: A 18 CYS SG : rot 166:sc= -1.62 USER MOD Set 4.2: A 21 CYS SG : rot 180:sc= -1.63 USER MOD Set 4.3: A 39 HIS : no HD1:sc= -9.06! C(o=-13!,f=-15!) USER MOD Set 4.4: A 42 CYS SG : rot 180:sc= -0.67 USER MOD Single : A 24 HIS : no HD1:sc= -0.0141 K(o=-0.014,f=-0.91) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 42:sc= -0.18 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS :FLIP no HD1:sc= -1.81 F(o=-3.7!,f=-1.8) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 HIS : no HE2:sc= -5.15! C(o=-5.1!,f=-7.1!) USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 GLN : amide:sc= -0.565 X(o=-0.56,f=-0.59) USER MOD ----------------------------------------------------------------- ATOM 166 N ASP A 16 8.118 9.214 -4.206 1.00 0.00 N ATOM 167 CA ASP A 16 8.420 9.058 -2.788 1.00 0.00 C ATOM 168 C ASP A 16 7.244 9.513 -1.929 1.00 0.00 C ATOM 169 O ASP A 16 7.409 10.303 -0.999 1.00 0.00 O ATOM 170 CB ASP A 16 9.673 9.855 -2.421 1.00 0.00 C ATOM 171 CG ASP A 16 10.866 9.486 -3.281 1.00 0.00 C ATOM 172 OD1 ASP A 16 11.408 8.376 -3.099 1.00 0.00 O ATOM 173 OD2 ASP A 16 11.256 10.307 -4.137 1.00 0.00 O ATOM 0 HA ASP A 16 8.601 8.001 -2.594 1.00 0.00 H new ATOM 0 HB2 ASP A 16 9.467 10.920 -2.528 1.00 0.00 H new ATOM 0 HB3 ASP A 16 9.917 9.681 -1.373 1.00 0.00 H new ATOM 178 N LEU A 17 6.056 9.010 -2.247 1.00 0.00 N ATOM 179 CA LEU A 17 4.851 9.365 -1.506 1.00 0.00 C ATOM 180 C LEU A 17 4.036 8.122 -1.164 1.00 0.00 C ATOM 181 O LEU A 17 3.839 7.245 -2.006 1.00 0.00 O ATOM 182 CB LEU A 17 3.998 10.341 -2.318 1.00 0.00 C ATOM 183 CG LEU A 17 4.762 11.405 -3.107 1.00 0.00 C ATOM 184 CD1 LEU A 17 3.983 11.811 -4.348 1.00 0.00 C ATOM 185 CD2 LEU A 17 5.046 12.617 -2.232 1.00 0.00 C ATOM 0 H LEU A 17 5.902 8.355 -3.013 1.00 0.00 H new ATOM 0 HA LEU A 17 5.155 9.845 -0.576 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.390 9.766 -3.017 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.312 10.845 -1.638 1.00 0.00 H new ATOM 0 HG LEU A 17 5.715 10.981 -3.424 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.542 12.569 -4.897 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.833 10.939 -4.985 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.015 12.217 -4.054 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.590 13.364 -2.810 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.105 13.043 -1.884 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.646 12.314 -1.374 1.00 0.00 H new ATOM 197 N CYS A 18 3.561 8.054 0.075 1.00 0.00 N ATOM 198 CA CYS A 18 2.765 6.920 0.528 1.00 0.00 C ATOM 199 C CYS A 18 1.778 6.483 -0.550 1.00 0.00 C ATOM 200 O CYS A 18 1.493 7.230 -1.485 1.00 0.00 O ATOM 201 CB CYS A 18 2.011 7.279 1.810 1.00 0.00 C ATOM 202 SG CYS A 18 0.883 5.976 2.399 1.00 0.00 S ATOM 0 H CYS A 18 3.714 8.772 0.784 1.00 0.00 H new ATOM 0 HA CYS A 18 3.443 6.091 0.733 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.735 7.500 2.595 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.438 8.190 1.639 1.00 0.00 H new ATOM 0 HG CYS A 18 0.519 6.236 3.620 1.00 0.00 H new ATOM 207 N ALA A 19 1.259 5.267 -0.411 1.00 0.00 N ATOM 208 CA ALA A 19 0.302 4.731 -1.371 1.00 0.00 C ATOM 209 C ALA A 19 -1.124 4.835 -0.841 1.00 0.00 C ATOM 210 O ALA A 19 -2.061 5.093 -1.598 1.00 0.00 O ATOM 211 CB ALA A 19 0.640 3.284 -1.701 1.00 0.00 C ATOM 0 H ALA A 19 1.485 4.635 0.357 1.00 0.00 H new ATOM 0 HA ALA A 19 0.367 5.325 -2.282 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.083 2.896 -2.419 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.641 3.233 -2.130 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.604 2.685 -0.791 1.00 0.00 H new ATOM 217 N LEU A 20 -1.282 4.633 0.462 1.00 0.00 N ATOM 218 CA LEU A 20 -2.595 4.704 1.094 1.00 0.00 C ATOM 219 C LEU A 20 -3.256 6.052 0.826 1.00 0.00 C ATOM 220 O LEU A 20 -4.336 6.121 0.238 1.00 0.00 O ATOM 221 CB LEU A 20 -2.471 4.474 2.601 1.00 0.00 C ATOM 222 CG LEU A 20 -2.631 3.028 3.075 1.00 0.00 C ATOM 223 CD1 LEU A 20 -1.286 2.318 3.085 1.00 0.00 C ATOM 224 CD2 LEU A 20 -3.269 2.987 4.456 1.00 0.00 C ATOM 0 H LEU A 20 -0.517 4.419 1.102 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.221 3.922 0.664 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.495 4.835 2.924 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.220 5.085 3.104 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.288 2.508 2.378 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.419 1.291 3.425 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.868 2.316 2.078 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.605 2.838 3.759 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.375 1.951 4.777 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.638 3.524 5.164 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.252 3.457 4.417 1.00 0.00 H new ATOM 236 N CYS A 21 -2.600 7.123 1.261 1.00 0.00 N ATOM 237 CA CYS A 21 -3.122 8.471 1.067 1.00 0.00 C ATOM 238 C CYS A 21 -2.462 9.143 -0.133 1.00 0.00 C ATOM 239 O CYS A 21 -3.140 9.639 -1.031 1.00 0.00 O ATOM 240 CB CYS A 21 -2.897 9.313 2.325 1.00 0.00 C ATOM 241 SG CYS A 21 -1.192 9.253 2.964 1.00 0.00 S ATOM 0 H CYS A 21 -1.706 7.084 1.750 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.192 8.395 0.875 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.156 10.349 2.107 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.578 8.972 3.105 1.00 0.00 H new ATOM 0 HG CYS A 21 -1.100 9.997 4.026 1.00 0.00 H new ATOM 246 N GLY A 22 -1.132 9.154 -0.140 1.00 0.00 N ATOM 247 CA GLY A 22 -0.402 9.767 -1.234 1.00 0.00 C ATOM 248 C GLY A 22 0.283 11.056 -0.824 1.00 0.00 C ATOM 249 O GLY A 22 0.344 12.008 -1.602 1.00 0.00 O ATOM 0 H GLY A 22 -0.548 8.750 0.592 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.344 9.065 -1.607 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.088 9.970 -2.056 1.00 0.00 H new ATOM 253 N GLU A 23 0.798 11.087 0.401 1.00 0.00 N ATOM 254 CA GLU A 23 1.479 12.270 0.913 1.00 0.00 C ATOM 255 C GLU A 23 2.992 12.069 0.913 1.00 0.00 C ATOM 256 O GLU A 23 3.488 11.001 0.554 1.00 0.00 O ATOM 257 CB GLU A 23 0.996 12.591 2.329 1.00 0.00 C ATOM 258 CG GLU A 23 -0.507 12.792 2.428 1.00 0.00 C ATOM 259 CD GLU A 23 -0.960 13.117 3.838 1.00 0.00 C ATOM 260 OE1 GLU A 23 -0.313 12.642 4.795 1.00 0.00 O ATOM 261 OE2 GLU A 23 -1.963 13.847 3.985 1.00 0.00 O ATOM 0 H GLU A 23 0.757 10.307 1.057 1.00 0.00 H new ATOM 0 HA GLU A 23 1.241 13.108 0.257 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.291 11.781 2.997 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.499 13.492 2.680 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.807 13.599 1.759 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.014 11.890 2.086 1.00 0.00 H new ATOM 268 N HIS A 24 3.720 13.105 1.319 1.00 0.00 N ATOM 269 CA HIS A 24 5.177 13.043 1.366 1.00 0.00 C ATOM 270 C HIS A 24 5.644 12.008 2.385 1.00 0.00 C ATOM 271 O HIS A 24 5.004 11.805 3.418 1.00 0.00 O ATOM 272 CB HIS A 24 5.755 14.415 1.714 1.00 0.00 C ATOM 273 CG HIS A 24 7.112 14.659 1.130 1.00 0.00 C ATOM 274 ND1 HIS A 24 8.240 13.978 1.537 1.00 0.00 N ATOM 275 CD2 HIS A 24 7.519 15.513 0.162 1.00 0.00 C ATOM 276 CE1 HIS A 24 9.282 14.404 0.846 1.00 0.00 C ATOM 277 NE2 HIS A 24 8.872 15.336 0.005 1.00 0.00 N ATOM 0 H HIS A 24 3.325 13.996 1.620 1.00 0.00 H new ATOM 0 HA HIS A 24 5.536 12.745 0.381 1.00 0.00 H new ATOM 0 HB2 HIS A 24 5.072 15.188 1.361 1.00 0.00 H new ATOM 0 HB3 HIS A 24 5.812 14.512 2.798 1.00 0.00 H new ATOM 0 HD2 HIS A 24 6.896 16.205 -0.385 1.00 0.00 H new ATOM 0 HE1 HIS A 24 10.297 14.050 0.951 1.00 0.00 H new ATOM 0 HE2 HIS A 24 9.464 15.842 -0.654 1.00 0.00 H new ATOM 285 N LEU A 25 6.762 11.355 2.087 1.00 0.00 N ATOM 286 CA LEU A 25 7.315 10.340 2.977 1.00 0.00 C ATOM 287 C LEU A 25 8.679 10.766 3.508 1.00 0.00 C ATOM 288 O LEU A 25 9.448 11.431 2.813 1.00 0.00 O ATOM 289 CB LEU A 25 7.435 9.003 2.244 1.00 0.00 C ATOM 290 CG LEU A 25 6.118 8.308 1.894 1.00 0.00 C ATOM 291 CD1 LEU A 25 6.315 7.344 0.734 1.00 0.00 C ATOM 292 CD2 LEU A 25 5.561 7.578 3.108 1.00 0.00 C ATOM 0 H LEU A 25 7.303 11.510 1.236 1.00 0.00 H new ATOM 0 HA LEU A 25 6.637 10.225 3.823 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.993 9.166 1.322 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.027 8.326 2.859 1.00 0.00 H new ATOM 0 HG LEU A 25 5.398 9.068 1.590 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.368 6.859 0.499 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.668 7.893 -0.139 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.051 6.589 1.010 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.624 7.089 2.841 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.278 6.829 3.443 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.381 8.292 3.911 1.00 0.00 H new ATOM 304 N TYR A 26 8.975 10.377 4.743 1.00 0.00 N ATOM 305 CA TYR A 26 10.247 10.719 5.368 1.00 0.00 C ATOM 306 C TYR A 26 11.229 9.555 5.277 1.00 0.00 C ATOM 307 O TYR A 26 10.869 8.454 4.860 1.00 0.00 O ATOM 308 CB TYR A 26 10.033 11.106 6.833 1.00 0.00 C ATOM 309 CG TYR A 26 11.155 11.939 7.410 1.00 0.00 C ATOM 310 CD1 TYR A 26 11.616 13.071 6.749 1.00 0.00 C ATOM 311 CD2 TYR A 26 11.755 11.593 8.614 1.00 0.00 C ATOM 312 CE1 TYR A 26 12.641 13.835 7.272 1.00 0.00 C ATOM 313 CE2 TYR A 26 12.780 12.352 9.145 1.00 0.00 C ATOM 314 CZ TYR A 26 13.220 13.471 8.471 1.00 0.00 C ATOM 315 OH TYR A 26 14.241 14.229 8.996 1.00 0.00 O ATOM 0 H TYR A 26 8.351 9.824 5.331 1.00 0.00 H new ATOM 0 HA TYR A 26 10.668 11.570 4.832 1.00 0.00 H new ATOM 0 HB2 TYR A 26 9.098 11.660 6.921 1.00 0.00 H new ATOM 0 HB3 TYR A 26 9.923 10.199 7.427 1.00 0.00 H new ATOM 0 HD1 TYR A 26 11.165 13.358 5.811 1.00 0.00 H new ATOM 0 HD2 TYR A 26 11.414 10.716 9.144 1.00 0.00 H new ATOM 0 HE1 TYR A 26 12.987 14.712 6.746 1.00 0.00 H new ATOM 0 HE2 TYR A 26 13.234 12.070 10.083 1.00 0.00 H new ATOM 0 HH TYR A 26 14.536 13.837 9.844 1.00 0.00 H new ATOM 325 N VAL A 27 12.474 9.807 5.671 1.00 0.00 N ATOM 326 CA VAL A 27 13.509 8.781 5.635 1.00 0.00 C ATOM 327 C VAL A 27 13.360 7.810 6.801 1.00 0.00 C ATOM 328 O VAL A 27 13.870 6.689 6.759 1.00 0.00 O ATOM 329 CB VAL A 27 14.918 9.403 5.677 1.00 0.00 C ATOM 330 CG1 VAL A 27 15.209 10.151 4.385 1.00 0.00 C ATOM 331 CG2 VAL A 27 15.057 10.325 6.879 1.00 0.00 C ATOM 0 H VAL A 27 12.790 10.713 6.019 1.00 0.00 H new ATOM 0 HA VAL A 27 13.386 8.240 4.697 1.00 0.00 H new ATOM 0 HB VAL A 27 15.649 8.600 5.777 1.00 0.00 H new ATOM 0 HG11 VAL A 27 16.208 10.584 4.432 1.00 0.00 H new ATOM 0 HG12 VAL A 27 15.152 9.460 3.544 1.00 0.00 H new ATOM 0 HG13 VAL A 27 14.475 10.946 4.252 1.00 0.00 H new ATOM 0 HG21 VAL A 27 16.058 10.756 6.893 1.00 0.00 H new ATOM 0 HG22 VAL A 27 14.319 11.124 6.812 1.00 0.00 H new ATOM 0 HG23 VAL A 27 14.894 9.756 7.794 1.00 0.00 H new ATOM 341 N LEU A 28 12.658 8.246 7.841 1.00 0.00 N ATOM 342 CA LEU A 28 12.441 7.414 9.020 1.00 0.00 C ATOM 343 C LEU A 28 10.954 7.148 9.232 1.00 0.00 C ATOM 344 O LEU A 28 10.543 6.675 10.291 1.00 0.00 O ATOM 345 CB LEU A 28 13.031 8.088 10.260 1.00 0.00 C ATOM 346 CG LEU A 28 14.499 8.507 10.161 1.00 0.00 C ATOM 347 CD1 LEU A 28 14.828 9.551 11.217 1.00 0.00 C ATOM 348 CD2 LEU A 28 15.409 7.296 10.304 1.00 0.00 C ATOM 0 H LEU A 28 12.229 9.170 7.892 1.00 0.00 H new ATOM 0 HA LEU A 28 12.943 6.460 8.858 1.00 0.00 H new ATOM 0 HB2 LEU A 28 12.436 8.973 10.486 1.00 0.00 H new ATOM 0 HB3 LEU A 28 12.924 7.407 11.105 1.00 0.00 H new ATOM 0 HG LEU A 28 14.666 8.949 9.179 1.00 0.00 H new ATOM 0 HD11 LEU A 28 15.876 9.837 11.132 1.00 0.00 H new ATOM 0 HD12 LEU A 28 14.199 10.429 11.069 1.00 0.00 H new ATOM 0 HD13 LEU A 28 14.645 9.136 12.208 1.00 0.00 H new ATOM 0 HD21 LEU A 28 16.450 7.612 10.231 1.00 0.00 H new ATOM 0 HD22 LEU A 28 15.240 6.826 11.273 1.00 0.00 H new ATOM 0 HD23 LEU A 28 15.191 6.581 9.511 1.00 0.00 H new ATOM 360 N GLU A 29 10.152 7.454 8.216 1.00 0.00 N ATOM 361 CA GLU A 29 8.711 7.246 8.291 1.00 0.00 C ATOM 362 C GLU A 29 8.226 6.377 7.134 1.00 0.00 C ATOM 363 O GLU A 29 7.174 5.743 7.219 1.00 0.00 O ATOM 364 CB GLU A 29 7.978 8.589 8.277 1.00 0.00 C ATOM 365 CG GLU A 29 8.287 9.463 9.481 1.00 0.00 C ATOM 366 CD GLU A 29 7.517 9.045 10.719 1.00 0.00 C ATOM 367 OE1 GLU A 29 6.850 7.990 10.673 1.00 0.00 O ATOM 368 OE2 GLU A 29 7.582 9.772 11.732 1.00 0.00 O ATOM 0 H GLU A 29 10.476 7.847 7.332 1.00 0.00 H new ATOM 0 HA GLU A 29 8.492 6.731 9.226 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.244 9.129 7.368 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.904 8.407 8.237 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.356 9.421 9.691 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.050 10.500 9.243 1.00 0.00 H new ATOM 375 N ARG A 30 9.000 6.354 6.054 1.00 0.00 N ATOM 376 CA ARG A 30 8.648 5.565 4.879 1.00 0.00 C ATOM 377 C ARG A 30 8.887 4.079 5.131 1.00 0.00 C ATOM 378 O ARG A 30 9.840 3.699 5.814 1.00 0.00 O ATOM 379 CB ARG A 30 9.461 6.025 3.668 1.00 0.00 C ATOM 380 CG ARG A 30 10.916 5.588 3.709 1.00 0.00 C ATOM 381 CD ARG A 30 11.691 6.117 2.512 1.00 0.00 C ATOM 382 NE ARG A 30 12.827 5.263 2.175 1.00 0.00 N ATOM 383 CZ ARG A 30 13.891 5.113 2.955 1.00 0.00 C ATOM 384 NH1 ARG A 30 13.965 5.756 4.112 1.00 0.00 N ATOM 385 NH2 ARG A 30 14.884 4.318 2.578 1.00 0.00 N ATOM 0 H ARG A 30 9.874 6.872 5.968 1.00 0.00 H new ATOM 0 HA ARG A 30 7.588 5.716 4.675 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.999 5.635 2.761 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.419 7.112 3.605 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.378 5.945 4.629 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.970 4.499 3.726 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.025 6.190 1.652 1.00 0.00 H new ATOM 0 HD3 ARG A 30 12.046 7.125 2.727 1.00 0.00 H new ATOM 0 HE ARG A 30 12.802 4.754 1.292 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.203 6.368 4.405 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.784 5.639 4.709 1.00 0.00 H new ATOM 0 HH21 ARG A 30 14.830 3.822 1.689 1.00 0.00 H new ATOM 0 HH22 ARG A 30 15.701 4.203 3.178 1.00 0.00 H new ATOM 399 N LEU A 31 8.017 3.243 4.576 1.00 0.00 N ATOM 400 CA LEU A 31 8.132 1.798 4.740 1.00 0.00 C ATOM 401 C LEU A 31 8.363 1.114 3.397 1.00 0.00 C ATOM 402 O LEU A 31 7.440 0.975 2.593 1.00 0.00 O ATOM 403 CB LEU A 31 6.872 1.237 5.401 1.00 0.00 C ATOM 404 CG LEU A 31 6.909 1.118 6.925 1.00 0.00 C ATOM 405 CD1 LEU A 31 6.428 2.407 7.573 1.00 0.00 C ATOM 406 CD2 LEU A 31 6.066 -0.061 7.389 1.00 0.00 C ATOM 0 H LEU A 31 7.224 3.541 4.008 1.00 0.00 H new ATOM 0 HA LEU A 31 8.990 1.598 5.381 1.00 0.00 H new ATOM 0 HB2 LEU A 31 6.029 1.871 5.127 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.677 0.249 4.984 1.00 0.00 H new ATOM 0 HG LEU A 31 7.941 0.944 7.231 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.461 2.303 8.658 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.073 3.231 7.267 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.404 2.612 7.259 1.00 0.00 H new ATOM 0 HD21 LEU A 31 6.104 -0.130 8.476 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.033 0.082 7.071 1.00 0.00 H new ATOM 0 HD23 LEU A 31 6.456 -0.981 6.953 1.00 0.00 H new ATOM 418 N CYS A 32 9.599 0.687 3.160 1.00 0.00 N ATOM 419 CA CYS A 32 9.951 0.016 1.914 1.00 0.00 C ATOM 420 C CYS A 32 9.303 -1.363 1.838 1.00 0.00 C ATOM 421 O CYS A 32 9.823 -2.336 2.384 1.00 0.00 O ATOM 422 CB CYS A 32 11.470 -0.113 1.792 1.00 0.00 C ATOM 423 SG CYS A 32 12.260 -0.909 3.210 1.00 0.00 S ATOM 0 H CYS A 32 10.374 0.794 3.815 1.00 0.00 H new ATOM 0 HA CYS A 32 9.578 0.619 1.086 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.704 -0.682 0.892 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.899 0.881 1.661 1.00 0.00 H new ATOM 0 HG CYS A 32 11.546 -1.927 3.589 1.00 0.00 H new ATOM 429 N VAL A 33 8.163 -1.439 1.157 1.00 0.00 N ATOM 430 CA VAL A 33 7.443 -2.698 1.010 1.00 0.00 C ATOM 431 C VAL A 33 7.230 -3.040 -0.461 1.00 0.00 C ATOM 432 O VAL A 33 6.338 -2.498 -1.111 1.00 0.00 O ATOM 433 CB VAL A 33 6.076 -2.649 1.717 1.00 0.00 C ATOM 434 CG1 VAL A 33 5.301 -3.934 1.470 1.00 0.00 C ATOM 435 CG2 VAL A 33 6.257 -2.404 3.208 1.00 0.00 C ATOM 0 H VAL A 33 7.719 -0.643 0.699 1.00 0.00 H new ATOM 0 HA VAL A 33 8.056 -3.470 1.475 1.00 0.00 H new ATOM 0 HB VAL A 33 5.501 -1.821 1.303 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.338 -3.881 1.977 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.141 -4.062 0.399 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.868 -4.781 1.856 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.281 -2.372 3.693 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.850 -3.210 3.640 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.769 -1.454 3.361 1.00 0.00 H new ATOM 445 N ASN A 34 8.057 -3.943 -0.978 1.00 0.00 N ATOM 446 CA ASN A 34 7.959 -4.358 -2.373 1.00 0.00 C ATOM 447 C ASN A 34 8.217 -3.182 -3.310 1.00 0.00 C ATOM 448 O ASN A 34 7.677 -3.124 -4.413 1.00 0.00 O ATOM 449 CB ASN A 34 6.578 -4.955 -2.653 1.00 0.00 C ATOM 450 CG ASN A 34 6.218 -6.062 -1.681 1.00 0.00 C ATOM 451 OD1 ASN A 34 5.977 -5.812 -0.500 1.00 0.00 O ATOM 452 ND2 ASN A 34 6.180 -7.294 -2.175 1.00 0.00 N ATOM 0 H ASN A 34 8.802 -4.401 -0.453 1.00 0.00 H new ATOM 0 HA ASN A 34 8.719 -5.117 -2.555 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.827 -4.167 -2.597 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.554 -5.346 -3.670 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.944 -8.080 -1.569 1.00 0.00 H new ATOM 0 HD22 ASN A 34 6.387 -7.455 -3.161 1.00 0.00 H new ATOM 459 N GLY A 35 9.048 -2.246 -2.861 1.00 0.00 N ATOM 460 CA GLY A 35 9.364 -1.085 -3.671 1.00 0.00 C ATOM 461 C GLY A 35 8.495 0.111 -3.335 1.00 0.00 C ATOM 462 O GLY A 35 8.929 1.257 -3.453 1.00 0.00 O ATOM 0 H GLY A 35 9.508 -2.272 -1.951 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.412 -0.820 -3.528 1.00 0.00 H new ATOM 0 HA3 GLY A 35 9.240 -1.336 -4.724 1.00 0.00 H new ATOM 466 N HIS A 36 7.261 -0.156 -2.916 1.00 0.00 N ATOM 467 CA HIS A 36 6.328 0.908 -2.563 1.00 0.00 C ATOM 468 C HIS A 36 6.554 1.374 -1.128 1.00 0.00 C ATOM 469 O HIS A 36 6.933 0.587 -0.261 1.00 0.00 O ATOM 470 CB HIS A 36 4.886 0.428 -2.734 1.00 0.00 C ATOM 471 CG HIS A 36 4.608 -0.163 -4.082 1.00 0.00 C ATOM 472 ND1 HIS A 36 4.794 0.529 -5.260 1.00 0.00 N ATOM 473 CD2 HIS A 36 4.158 -1.390 -4.435 1.00 0.00 C ATOM 474 CE1 HIS A 36 4.467 -0.245 -6.280 1.00 0.00 C ATOM 475 NE2 HIS A 36 4.079 -1.415 -5.806 1.00 0.00 N ATOM 0 H HIS A 36 6.885 -1.099 -2.813 1.00 0.00 H new ATOM 0 HA HIS A 36 6.505 1.750 -3.232 1.00 0.00 H new ATOM 0 HB2 HIS A 36 4.666 -0.315 -1.968 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.210 1.267 -2.568 1.00 0.00 H new ATOM 0 HD2 HIS A 36 3.908 -2.198 -3.764 1.00 0.00 H new ATOM 0 HE1 HIS A 36 4.510 0.032 -7.323 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.771 -2.209 -6.367 1.00 0.00 H new ATOM 483 N PHE A 37 6.318 2.660 -0.884 1.00 0.00 N ATOM 484 CA PHE A 37 6.498 3.231 0.445 1.00 0.00 C ATOM 485 C PHE A 37 5.150 3.523 1.098 1.00 0.00 C ATOM 486 O PHE A 37 4.192 3.906 0.426 1.00 0.00 O ATOM 487 CB PHE A 37 7.327 4.515 0.364 1.00 0.00 C ATOM 488 CG PHE A 37 8.761 4.279 -0.016 1.00 0.00 C ATOM 489 CD1 PHE A 37 9.630 3.652 0.862 1.00 0.00 C ATOM 490 CD2 PHE A 37 9.240 4.685 -1.251 1.00 0.00 C ATOM 491 CE1 PHE A 37 10.950 3.435 0.515 1.00 0.00 C ATOM 492 CE2 PHE A 37 10.559 4.470 -1.604 1.00 0.00 C ATOM 493 CZ PHE A 37 11.415 3.843 -0.720 1.00 0.00 C ATOM 0 H PHE A 37 6.002 3.325 -1.590 1.00 0.00 H new ATOM 0 HA PHE A 37 7.029 2.502 1.058 1.00 0.00 H new ATOM 0 HB2 PHE A 37 6.872 5.186 -0.364 1.00 0.00 H new ATOM 0 HB3 PHE A 37 7.294 5.021 1.329 1.00 0.00 H new ATOM 0 HD1 PHE A 37 9.272 3.329 1.828 1.00 0.00 H new ATOM 0 HD2 PHE A 37 8.575 5.175 -1.946 1.00 0.00 H new ATOM 0 HE1 PHE A 37 11.618 2.947 1.209 1.00 0.00 H new ATOM 0 HE2 PHE A 37 10.920 4.792 -2.570 1.00 0.00 H new ATOM 0 HZ PHE A 37 12.446 3.672 -0.994 1.00 0.00 H new ATOM 503 N PHE A 38 5.084 3.339 2.412 1.00 0.00 N ATOM 504 CA PHE A 38 3.853 3.581 3.157 1.00 0.00 C ATOM 505 C PHE A 38 4.150 4.261 4.490 1.00 0.00 C ATOM 506 O PHE A 38 5.242 4.122 5.042 1.00 0.00 O ATOM 507 CB PHE A 38 3.110 2.265 3.397 1.00 0.00 C ATOM 508 CG PHE A 38 2.857 1.482 2.140 1.00 0.00 C ATOM 509 CD1 PHE A 38 3.848 0.681 1.596 1.00 0.00 C ATOM 510 CD2 PHE A 38 1.628 1.548 1.503 1.00 0.00 C ATOM 511 CE1 PHE A 38 3.618 -0.041 0.440 1.00 0.00 C ATOM 512 CE2 PHE A 38 1.393 0.827 0.348 1.00 0.00 C ATOM 513 CZ PHE A 38 2.389 0.033 -0.186 1.00 0.00 C ATOM 0 H PHE A 38 5.868 3.023 2.983 1.00 0.00 H new ATOM 0 HA PHE A 38 3.222 4.243 2.564 1.00 0.00 H new ATOM 0 HB2 PHE A 38 3.688 1.651 4.088 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.157 2.478 3.881 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.811 0.620 2.081 1.00 0.00 H new ATOM 0 HD2 PHE A 38 0.846 2.169 1.914 1.00 0.00 H new ATOM 0 HE1 PHE A 38 4.399 -0.662 0.027 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.430 0.884 -0.137 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.207 -0.528 -1.091 1.00 0.00 H new ATOM 523 N HIS A 39 3.169 4.998 5.003 1.00 0.00 N ATOM 524 CA HIS A 39 3.324 5.700 6.272 1.00 0.00 C ATOM 525 C HIS A 39 3.226 4.730 7.445 1.00 0.00 C ATOM 526 O HIS A 39 2.410 3.809 7.435 1.00 0.00 O ATOM 527 CB HIS A 39 2.261 6.792 6.407 1.00 0.00 C ATOM 528 CG HIS A 39 2.442 7.926 5.447 1.00 0.00 C ATOM 529 ND1 HIS A 39 1.486 8.289 4.521 1.00 0.00 N ATOM 530 CD2 HIS A 39 3.476 8.782 5.272 1.00 0.00 C ATOM 531 CE1 HIS A 39 1.925 9.317 3.818 1.00 0.00 C ATOM 532 NE2 HIS A 39 3.130 9.637 4.254 1.00 0.00 N ATOM 0 H HIS A 39 2.259 5.124 4.559 1.00 0.00 H new ATOM 0 HA HIS A 39 4.312 6.161 6.287 1.00 0.00 H new ATOM 0 HB2 HIS A 39 1.277 6.350 6.253 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.280 7.182 7.425 1.00 0.00 H new ATOM 0 HD2 HIS A 39 4.401 8.791 5.829 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.389 9.812 3.022 1.00 0.00 H new ATOM 0 HE2 HIS A 39 3.709 10.395 3.894 1.00 0.00 H new ATOM 540 N ARG A 40 4.063 4.944 8.455 1.00 0.00 N ATOM 541 CA ARG A 40 4.073 4.087 9.634 1.00 0.00 C ATOM 542 C ARG A 40 2.664 3.924 10.198 1.00 0.00 C ATOM 543 O ARG A 40 2.344 2.904 10.808 1.00 0.00 O ATOM 544 CB ARG A 40 4.998 4.668 10.705 1.00 0.00 C ATOM 545 CG ARG A 40 6.456 4.275 10.529 1.00 0.00 C ATOM 546 CD ARG A 40 6.777 2.982 11.262 1.00 0.00 C ATOM 547 NE ARG A 40 8.186 2.618 11.139 1.00 0.00 N ATOM 548 CZ ARG A 40 9.143 3.112 11.916 1.00 0.00 C ATOM 549 NH1 ARG A 40 8.845 3.985 12.868 1.00 0.00 N ATOM 550 NH2 ARG A 40 10.403 2.732 11.742 1.00 0.00 N ATOM 0 H ARG A 40 4.743 5.704 8.480 1.00 0.00 H new ATOM 0 HA ARG A 40 4.444 3.106 9.337 1.00 0.00 H new ATOM 0 HB2 ARG A 40 4.919 5.755 10.690 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.657 4.337 11.686 1.00 0.00 H new ATOM 0 HG2 ARG A 40 6.677 4.157 9.468 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.097 5.074 10.901 1.00 0.00 H new ATOM 0 HD2 ARG A 40 6.521 3.090 12.316 1.00 0.00 H new ATOM 0 HD3 ARG A 40 6.159 2.177 10.865 1.00 0.00 H new ATOM 0 HE ARG A 40 8.449 1.948 10.417 1.00 0.00 H new ATOM 0 HH11 ARG A 40 7.878 4.279 13.006 1.00 0.00 H new ATOM 0 HH12 ARG A 40 9.583 4.362 13.463 1.00 0.00 H new ATOM 0 HH21 ARG A 40 10.637 2.060 11.011 1.00 0.00 H new ATOM 0 HH22 ARG A 40 11.137 3.112 12.339 1.00 0.00 H new ATOM 564 N SER A 41 1.828 4.936 9.990 1.00 0.00 N ATOM 565 CA SER A 41 0.455 4.906 10.482 1.00 0.00 C ATOM 566 C SER A 41 -0.458 4.181 9.498 1.00 0.00 C ATOM 567 O SER A 41 -1.176 3.251 9.869 1.00 0.00 O ATOM 568 CB SER A 41 -0.056 6.329 10.716 1.00 0.00 C ATOM 569 OG SER A 41 0.565 6.915 11.847 1.00 0.00 O ATOM 0 H SER A 41 2.077 5.786 9.485 1.00 0.00 H new ATOM 0 HA SER A 41 0.445 4.364 11.428 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.139 6.938 9.834 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.136 6.312 10.859 1.00 0.00 H new ATOM 0 HG SER A 41 0.223 7.824 11.974 1.00 0.00 H new ATOM 575 N CYS A 42 -0.427 4.613 8.242 1.00 0.00 N ATOM 576 CA CYS A 42 -1.251 4.007 7.203 1.00 0.00 C ATOM 577 C CYS A 42 -1.084 2.490 7.192 1.00 0.00 C ATOM 578 O CYS A 42 -2.057 1.747 7.322 1.00 0.00 O ATOM 579 CB CYS A 42 -0.885 4.582 5.833 1.00 0.00 C ATOM 580 SG CYS A 42 -1.760 6.124 5.416 1.00 0.00 S ATOM 0 H CYS A 42 0.161 5.381 7.919 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.294 4.238 7.420 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.189 4.767 5.804 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.101 3.836 5.068 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.382 6.533 4.241 1.00 0.00 H new ATOM 585 N PHE A 43 0.156 2.038 7.036 1.00 0.00 N ATOM 586 CA PHE A 43 0.451 0.610 7.007 1.00 0.00 C ATOM 587 C PHE A 43 -0.211 -0.106 8.180 1.00 0.00 C ATOM 588 O PHE A 43 0.277 -0.052 9.309 1.00 0.00 O ATOM 589 CB PHE A 43 1.963 0.380 7.042 1.00 0.00 C ATOM 590 CG PHE A 43 2.383 -0.935 6.450 1.00 0.00 C ATOM 591 CD1 PHE A 43 2.171 -1.204 5.107 1.00 0.00 C ATOM 592 CD2 PHE A 43 2.990 -1.902 7.235 1.00 0.00 C ATOM 593 CE1 PHE A 43 2.556 -2.414 4.560 1.00 0.00 C ATOM 594 CE2 PHE A 43 3.377 -3.113 6.694 1.00 0.00 C ATOM 595 CZ PHE A 43 3.160 -3.369 5.354 1.00 0.00 C ATOM 0 H PHE A 43 0.972 2.640 6.928 1.00 0.00 H new ATOM 0 HA PHE A 43 0.049 0.200 6.081 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.458 1.187 6.502 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.306 0.430 8.075 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.700 -0.460 4.481 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.163 -1.707 8.283 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.384 -2.612 3.512 1.00 0.00 H new ATOM 0 HE2 PHE A 43 3.848 -3.858 7.318 1.00 0.00 H new ATOM 0 HZ PHE A 43 3.462 -4.314 4.928 1.00 0.00 H new ATOM 605 N ARG A 44 -1.326 -0.775 7.905 1.00 0.00 N ATOM 606 CA ARG A 44 -2.056 -1.500 8.937 1.00 0.00 C ATOM 607 C ARG A 44 -2.759 -2.721 8.350 1.00 0.00 C ATOM 608 O ARG A 44 -2.773 -2.917 7.134 1.00 0.00 O ATOM 609 CB ARG A 44 -3.080 -0.583 9.608 1.00 0.00 C ATOM 610 CG ARG A 44 -2.461 0.427 10.560 1.00 0.00 C ATOM 611 CD ARG A 44 -3.441 1.535 10.912 1.00 0.00 C ATOM 612 NE ARG A 44 -2.805 2.609 11.669 1.00 0.00 N ATOM 613 CZ ARG A 44 -3.476 3.485 12.409 1.00 0.00 C ATOM 614 NH1 ARG A 44 -4.797 3.414 12.491 1.00 0.00 N ATOM 615 NH2 ARG A 44 -2.825 4.435 13.068 1.00 0.00 N ATOM 0 H ARG A 44 -1.743 -0.830 6.976 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.338 -1.839 9.684 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.637 -0.050 8.838 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -3.798 -1.193 10.156 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -2.140 -0.079 11.471 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.570 0.859 10.105 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -3.871 1.942 9.997 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -4.264 1.120 11.494 1.00 0.00 H new ATOM 0 HE ARG A 44 -1.789 2.691 11.628 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.301 2.686 11.985 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.310 4.088 13.060 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -1.809 4.493 13.007 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -3.341 5.107 13.636 1.00 0.00 H new ATOM 629 N CYS A 45 -3.341 -3.538 9.221 1.00 0.00 N ATOM 630 CA CYS A 45 -4.045 -4.740 8.790 1.00 0.00 C ATOM 631 C CYS A 45 -5.246 -4.384 7.918 1.00 0.00 C ATOM 632 O CYS A 45 -5.659 -3.226 7.855 1.00 0.00 O ATOM 633 CB CYS A 45 -4.505 -5.549 10.004 1.00 0.00 C ATOM 634 SG CYS A 45 -5.099 -7.224 9.600 1.00 0.00 S ATOM 0 H CYS A 45 -3.339 -3.390 10.230 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.355 -5.343 8.199 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.677 -5.629 10.709 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.303 -5.004 10.509 1.00 0.00 H new ATOM 0 HG CYS A 45 -4.668 -8.064 10.493 1.00 0.00 H new ATOM 639 N HIS A 46 -5.801 -5.388 7.246 1.00 0.00 N ATOM 640 CA HIS A 46 -6.954 -5.182 6.378 1.00 0.00 C ATOM 641 C HIS A 46 -8.239 -5.639 7.063 1.00 0.00 C ATOM 642 O HIS A 46 -9.338 -5.429 6.549 1.00 0.00 O ATOM 643 CB HIS A 46 -6.769 -5.936 5.061 1.00 0.00 C ATOM 644 CG HIS A 46 -8.030 -6.067 4.263 1.00 0.00 C ATOM 645 ND1 HIS A 46 -9.090 -6.894 4.413 1.00 0.00 N flip ATOM 646 CD2 HIS A 46 -8.307 -5.287 3.160 1.00 0.00 C flip ATOM 647 CE1 HIS A 46 -9.980 -6.602 3.409 1.00 0.00 C flip ATOM 648 NE2 HIS A 46 -9.484 -5.628 2.667 1.00 0.00 N flip ATOM 0 H HIS A 46 -5.470 -6.352 7.286 1.00 0.00 H new ATOM 0 HA HIS A 46 -7.034 -4.115 6.169 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -6.020 -5.421 4.459 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.378 -6.931 5.273 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -7.662 -4.518 2.762 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -10.931 -7.089 3.252 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -9.933 -5.210 1.852 1.00 0.00 H new ATOM 656 N THR A 47 -8.092 -6.265 8.227 1.00 0.00 N ATOM 657 CA THR A 47 -9.240 -6.753 8.981 1.00 0.00 C ATOM 658 C THR A 47 -9.322 -6.086 10.349 1.00 0.00 C ATOM 659 O THR A 47 -10.410 -5.899 10.896 1.00 0.00 O ATOM 660 CB THR A 47 -9.179 -8.281 9.170 1.00 0.00 C ATOM 661 OG1 THR A 47 -9.474 -8.939 7.933 1.00 0.00 O ATOM 662 CG2 THR A 47 -10.163 -8.733 10.238 1.00 0.00 C ATOM 0 H THR A 47 -7.190 -6.446 8.667 1.00 0.00 H new ATOM 0 HA THR A 47 -10.129 -6.501 8.403 1.00 0.00 H new ATOM 0 HB THR A 47 -8.172 -8.546 9.491 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.432 -9.910 8.061 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.102 -9.815 10.354 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.918 -8.252 11.185 1.00 0.00 H new ATOM 0 HG23 THR A 47 -11.175 -8.456 9.941 1.00 0.00 H new ATOM 670 N CYS A 48 -8.166 -5.728 10.899 1.00 0.00 N ATOM 671 CA CYS A 48 -8.107 -5.081 12.204 1.00 0.00 C ATOM 672 C CYS A 48 -7.387 -3.739 12.113 1.00 0.00 C ATOM 673 O CYS A 48 -7.233 -3.038 13.113 1.00 0.00 O ATOM 674 CB CYS A 48 -7.397 -5.986 13.213 1.00 0.00 C ATOM 675 SG CYS A 48 -5.652 -6.321 12.811 1.00 0.00 S ATOM 0 H CYS A 48 -7.257 -5.875 10.460 1.00 0.00 H new ATOM 0 HA CYS A 48 -9.128 -4.903 12.541 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.450 -5.524 14.199 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -7.933 -6.933 13.276 1.00 0.00 H new ATOM 0 HG CYS A 48 -5.586 -7.046 11.734 1.00 0.00 H new ATOM 680 N GLU A 49 -6.950 -3.388 10.907 1.00 0.00 N ATOM 681 CA GLU A 49 -6.247 -2.130 10.687 1.00 0.00 C ATOM 682 C GLU A 49 -5.278 -1.841 11.830 1.00 0.00 C ATOM 683 O GLU A 49 -5.211 -0.720 12.333 1.00 0.00 O ATOM 684 CB GLU A 49 -7.246 -0.979 10.547 1.00 0.00 C ATOM 685 CG GLU A 49 -8.221 -0.876 11.708 1.00 0.00 C ATOM 686 CD GLU A 49 -9.279 0.188 11.487 1.00 0.00 C ATOM 687 OE1 GLU A 49 -8.984 1.184 10.795 1.00 0.00 O ATOM 688 OE2 GLU A 49 -10.403 0.023 12.008 1.00 0.00 O ATOM 0 H GLU A 49 -7.070 -3.957 10.069 1.00 0.00 H new ATOM 0 HA GLU A 49 -5.676 -2.220 9.763 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -6.697 -0.041 10.460 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -7.808 -1.107 9.622 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -8.706 -1.841 11.857 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -7.670 -0.652 12.622 1.00 0.00 H new ATOM 695 N ALA A 50 -4.528 -2.861 12.234 1.00 0.00 N ATOM 696 CA ALA A 50 -3.562 -2.717 13.316 1.00 0.00 C ATOM 697 C ALA A 50 -2.167 -2.427 12.771 1.00 0.00 C ATOM 698 O ALA A 50 -1.687 -3.111 11.868 1.00 0.00 O ATOM 699 CB ALA A 50 -3.543 -3.971 14.177 1.00 0.00 C ATOM 0 H ALA A 50 -4.571 -3.796 11.828 1.00 0.00 H new ATOM 0 HA ALA A 50 -3.867 -1.871 13.932 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -2.817 -3.849 14.981 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -4.533 -4.135 14.603 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.265 -4.829 13.564 1.00 0.00 H new ATOM 705 N THR A 51 -1.521 -1.405 13.326 1.00 0.00 N ATOM 706 CA THR A 51 -0.183 -1.023 12.894 1.00 0.00 C ATOM 707 C THR A 51 0.687 -2.250 12.648 1.00 0.00 C ATOM 708 O THR A 51 1.176 -2.876 13.590 1.00 0.00 O ATOM 709 CB THR A 51 0.506 -0.119 13.934 1.00 0.00 C ATOM 710 OG1 THR A 51 -0.336 0.995 14.250 1.00 0.00 O ATOM 711 CG2 THR A 51 1.845 0.382 13.414 1.00 0.00 C ATOM 0 H THR A 51 -1.903 -0.828 14.075 1.00 0.00 H new ATOM 0 HA THR A 51 -0.298 -0.470 11.962 1.00 0.00 H new ATOM 0 HB THR A 51 0.681 -0.708 14.834 1.00 0.00 H new ATOM 0 HG1 THR A 51 0.109 1.563 14.913 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.312 1.018 14.166 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.494 -0.468 13.203 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.689 0.955 12.500 1.00 0.00 H new ATOM 719 N LEU A 52 0.878 -2.589 11.378 1.00 0.00 N ATOM 720 CA LEU A 52 1.691 -3.742 11.008 1.00 0.00 C ATOM 721 C LEU A 52 3.177 -3.429 11.148 1.00 0.00 C ATOM 722 O LEU A 52 3.794 -2.877 10.236 1.00 0.00 O ATOM 723 CB LEU A 52 1.381 -4.170 9.572 1.00 0.00 C ATOM 724 CG LEU A 52 -0.072 -4.547 9.282 1.00 0.00 C ATOM 725 CD1 LEU A 52 -0.270 -4.807 7.797 1.00 0.00 C ATOM 726 CD2 LEU A 52 -0.479 -5.765 10.099 1.00 0.00 C ATOM 0 H LEU A 52 0.481 -2.082 10.587 1.00 0.00 H new ATOM 0 HA LEU A 52 1.446 -4.560 11.685 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.665 -3.358 8.903 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.013 -5.023 9.324 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.710 -3.711 9.571 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.310 -5.074 7.610 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -0.019 -3.908 7.234 1.00 0.00 H new ATOM 0 HD13 LEU A 52 0.377 -5.625 7.481 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -1.516 -6.020 9.880 1.00 0.00 H new ATOM 0 HD22 LEU A 52 0.163 -6.607 9.842 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.376 -5.542 11.161 1.00 0.00 H new ATOM 738 N TRP A 53 3.746 -3.785 12.294 1.00 0.00 N ATOM 739 CA TRP A 53 5.161 -3.543 12.552 1.00 0.00 C ATOM 740 C TRP A 53 6.035 -4.392 11.635 1.00 0.00 C ATOM 741 O TRP A 53 5.630 -5.454 11.161 1.00 0.00 O ATOM 742 CB TRP A 53 5.493 -3.844 14.014 1.00 0.00 C ATOM 743 CG TRP A 53 4.396 -3.463 14.962 1.00 0.00 C ATOM 744 CD1 TRP A 53 3.327 -4.229 15.329 1.00 0.00 C ATOM 745 CD2 TRP A 53 4.261 -2.221 15.662 1.00 0.00 C ATOM 746 NE1 TRP A 53 2.535 -3.539 16.215 1.00 0.00 N ATOM 747 CE2 TRP A 53 3.087 -2.305 16.436 1.00 0.00 C ATOM 748 CE3 TRP A 53 5.019 -1.048 15.712 1.00 0.00 C ATOM 749 CZ2 TRP A 53 2.655 -1.259 17.247 1.00 0.00 C ATOM 750 CZ3 TRP A 53 4.588 -0.011 16.517 1.00 0.00 C ATOM 751 CH2 TRP A 53 3.416 -0.122 17.277 1.00 0.00 C ATOM 0 H TRP A 53 3.250 -4.242 13.059 1.00 0.00 H new ATOM 0 HA TRP A 53 5.367 -2.492 12.349 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.702 -4.909 14.120 1.00 0.00 H new ATOM 0 HB3 TRP A 53 6.403 -3.311 14.290 1.00 0.00 H new ATOM 0 HD1 TRP A 53 3.132 -5.231 14.975 1.00 0.00 H new ATOM 0 HE1 TRP A 53 1.676 -3.889 16.639 1.00 0.00 H new ATOM 0 HE3 TRP A 53 5.925 -0.954 15.132 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 1.751 -1.342 17.832 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 5.165 0.901 16.561 1.00 0.00 H new ATOM 0 HH2 TRP A 53 3.107 0.706 17.898 1.00 0.00 H new ATOM 762 N PRO A 54 7.262 -3.915 11.377 1.00 0.00 N ATOM 763 CA PRO A 54 8.218 -4.616 10.514 1.00 0.00 C ATOM 764 C PRO A 54 8.743 -5.897 11.153 1.00 0.00 C ATOM 765 O PRO A 54 9.848 -5.926 11.692 1.00 0.00 O ATOM 766 CB PRO A 54 9.351 -3.601 10.343 1.00 0.00 C ATOM 767 CG PRO A 54 9.269 -2.734 11.551 1.00 0.00 C ATOM 768 CD PRO A 54 7.810 -2.656 11.907 1.00 0.00 C ATOM 0 HA PRO A 54 7.764 -4.932 9.574 1.00 0.00 H new ATOM 0 HB2 PRO A 54 10.320 -4.097 10.277 1.00 0.00 H new ATOM 0 HB3 PRO A 54 9.227 -3.020 9.429 1.00 0.00 H new ATOM 0 HG2 PRO A 54 9.849 -3.154 12.373 1.00 0.00 H new ATOM 0 HG3 PRO A 54 9.675 -1.743 11.348 1.00 0.00 H new ATOM 0 HD2 PRO A 54 7.663 -2.576 12.984 1.00 0.00 H new ATOM 0 HD3 PRO A 54 7.332 -1.787 11.454 1.00 0.00 H new ATOM 776 N GLY A 55 7.943 -6.957 11.087 1.00 0.00 N ATOM 777 CA GLY A 55 8.345 -8.227 11.663 1.00 0.00 C ATOM 778 C GLY A 55 7.172 -9.007 12.223 1.00 0.00 C ATOM 779 O GLY A 55 7.320 -10.160 12.626 1.00 0.00 O ATOM 0 H GLY A 55 7.024 -6.959 10.645 1.00 0.00 H new ATOM 0 HA2 GLY A 55 8.845 -8.826 10.902 1.00 0.00 H new ATOM 0 HA3 GLY A 55 9.071 -8.049 12.456 1.00 0.00 H new ATOM 783 N GLY A 56 6.002 -8.376 12.250 1.00 0.00 N ATOM 784 CA GLY A 56 4.817 -9.033 12.769 1.00 0.00 C ATOM 785 C GLY A 56 3.652 -8.976 11.801 1.00 0.00 C ATOM 786 O GLY A 56 2.516 -8.716 12.199 1.00 0.00 O ATOM 0 H GLY A 56 5.854 -7.422 11.922 1.00 0.00 H new ATOM 0 HA2 GLY A 56 5.050 -10.074 12.991 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.527 -8.564 13.709 1.00 0.00 H new ATOM 790 N TYR A 57 3.933 -9.219 10.525 1.00 0.00 N ATOM 791 CA TYR A 57 2.900 -9.190 9.496 1.00 0.00 C ATOM 792 C TYR A 57 3.321 -10.007 8.279 1.00 0.00 C ATOM 793 O TYR A 57 4.486 -10.379 8.140 1.00 0.00 O ATOM 794 CB TYR A 57 2.606 -7.748 9.079 1.00 0.00 C ATOM 795 CG TYR A 57 3.627 -7.174 8.123 1.00 0.00 C ATOM 796 CD1 TYR A 57 4.892 -6.806 8.564 1.00 0.00 C ATOM 797 CD2 TYR A 57 3.326 -7.001 6.777 1.00 0.00 C ATOM 798 CE1 TYR A 57 5.827 -6.281 7.693 1.00 0.00 C ATOM 799 CE2 TYR A 57 4.256 -6.478 5.899 1.00 0.00 C ATOM 800 CZ TYR A 57 5.504 -6.119 6.362 1.00 0.00 C ATOM 801 OH TYR A 57 6.434 -5.597 5.492 1.00 0.00 O ATOM 0 H TYR A 57 4.867 -9.438 10.179 1.00 0.00 H new ATOM 0 HA TYR A 57 1.995 -9.632 9.913 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.621 -7.707 8.613 1.00 0.00 H new ATOM 0 HB3 TYR A 57 2.563 -7.122 9.971 1.00 0.00 H new ATOM 0 HD1 TYR A 57 5.149 -6.932 9.605 1.00 0.00 H new ATOM 0 HD2 TYR A 57 2.349 -7.280 6.411 1.00 0.00 H new ATOM 0 HE1 TYR A 57 6.806 -5.999 8.052 1.00 0.00 H new ATOM 0 HE2 TYR A 57 4.007 -6.351 4.856 1.00 0.00 H new ATOM 0 HH TYR A 57 6.049 -5.549 4.592 1.00 0.00 H new ATOM 811 N GLU A 58 2.363 -10.283 7.399 1.00 0.00 N ATOM 812 CA GLU A 58 2.634 -11.057 6.193 1.00 0.00 C ATOM 813 C GLU A 58 1.702 -10.639 5.059 1.00 0.00 C ATOM 814 O GLU A 58 0.559 -10.248 5.293 1.00 0.00 O ATOM 815 CB GLU A 58 2.475 -12.552 6.474 1.00 0.00 C ATOM 816 CG GLU A 58 3.758 -13.225 6.933 1.00 0.00 C ATOM 817 CD GLU A 58 4.604 -13.720 5.775 1.00 0.00 C ATOM 818 OE1 GLU A 58 4.322 -14.824 5.266 1.00 0.00 O ATOM 819 OE2 GLU A 58 5.547 -13.003 5.380 1.00 0.00 O ATOM 0 H GLU A 58 1.393 -9.982 7.499 1.00 0.00 H new ATOM 0 HA GLU A 58 3.662 -10.860 5.888 1.00 0.00 H new ATOM 0 HB2 GLU A 58 1.709 -12.690 7.237 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.118 -13.047 5.571 1.00 0.00 H new ATOM 0 HG2 GLU A 58 4.340 -12.522 7.529 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.511 -14.065 7.583 1.00 0.00 H new ATOM 826 N GLN A 59 2.201 -10.726 3.830 1.00 0.00 N ATOM 827 CA GLN A 59 1.414 -10.356 2.659 1.00 0.00 C ATOM 828 C GLN A 59 0.912 -11.596 1.927 1.00 0.00 C ATOM 829 O GLN A 59 1.631 -12.187 1.121 1.00 0.00 O ATOM 830 CB GLN A 59 2.246 -9.491 1.711 1.00 0.00 C ATOM 831 CG GLN A 59 1.509 -9.096 0.442 1.00 0.00 C ATOM 832 CD GLN A 59 2.441 -8.591 -0.642 1.00 0.00 C ATOM 833 OE1 GLN A 59 3.606 -8.288 -0.383 1.00 0.00 O ATOM 834 NE2 GLN A 59 1.932 -8.497 -1.864 1.00 0.00 N ATOM 0 H GLN A 59 3.145 -11.049 3.619 1.00 0.00 H new ATOM 0 HA GLN A 59 0.551 -9.783 2.999 1.00 0.00 H new ATOM 0 HB2 GLN A 59 2.558 -8.588 2.236 1.00 0.00 H new ATOM 0 HB3 GLN A 59 3.153 -10.032 1.441 1.00 0.00 H new ATOM 0 HG2 GLN A 59 0.954 -9.956 0.067 1.00 0.00 H new ATOM 0 HG3 GLN A 59 0.778 -8.322 0.677 1.00 0.00 H new ATOM 0 HE21 GLN A 59 0.961 -8.759 -2.034 1.00 0.00 H new ATOM 0 HE22 GLN A 59 2.512 -8.163 -2.634 1.00 0.00 H new ATOM 843 N HIS A 60 -0.326 -11.986 2.212 1.00 0.00 N ATOM 844 CA HIS A 60 -0.925 -13.156 1.580 1.00 0.00 C ATOM 845 C HIS A 60 -0.721 -13.121 0.069 1.00 0.00 C ATOM 846 O HIS A 60 -0.928 -12.100 -0.587 1.00 0.00 O ATOM 847 CB HIS A 60 -2.417 -13.230 1.904 1.00 0.00 C ATOM 848 CG HIS A 60 -3.027 -14.567 1.615 1.00 0.00 C ATOM 849 ND1 HIS A 60 -3.732 -14.839 0.462 1.00 0.00 N ATOM 850 CD2 HIS A 60 -3.034 -15.712 2.338 1.00 0.00 C ATOM 851 CE1 HIS A 60 -4.147 -16.093 0.488 1.00 0.00 C ATOM 852 NE2 HIS A 60 -3.736 -16.645 1.616 1.00 0.00 N ATOM 0 H HIS A 60 -0.934 -11.509 2.877 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.432 -14.044 1.975 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.564 -12.993 2.958 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -2.943 -12.468 1.330 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -3.906 -14.176 -0.293 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -2.573 -15.863 3.303 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -4.724 -16.584 -0.282 1.00 0.00 H new ATOM 860 N PRO A 61 -0.304 -14.262 -0.500 1.00 0.00 N ATOM 861 CA PRO A 61 -0.063 -14.387 -1.940 1.00 0.00 C ATOM 862 C PRO A 61 -1.354 -14.341 -2.750 1.00 0.00 C ATOM 863 O PRO A 61 -1.467 -13.583 -3.713 1.00 0.00 O ATOM 864 CB PRO A 61 0.601 -15.761 -2.071 1.00 0.00 C ATOM 865 CG PRO A 61 0.125 -16.526 -0.885 1.00 0.00 C ATOM 866 CD PRO A 61 -0.037 -15.519 0.220 1.00 0.00 C ATOM 0 HA PRO A 61 0.543 -13.567 -2.324 1.00 0.00 H new ATOM 0 HB2 PRO A 61 0.314 -16.253 -3.001 1.00 0.00 H new ATOM 0 HB3 PRO A 61 1.688 -15.677 -2.078 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -0.819 -17.027 -1.097 1.00 0.00 H new ATOM 0 HG3 PRO A 61 0.841 -17.299 -0.606 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -0.858 -15.782 0.887 1.00 0.00 H new ATOM 0 HD3 PRO A 61 0.861 -15.448 0.834 1.00 0.00 H new ATOM 874 N GLY A 62 -2.326 -15.156 -2.353 1.00 0.00 N ATOM 875 CA GLY A 62 -3.597 -15.191 -3.054 1.00 0.00 C ATOM 876 C GLY A 62 -4.023 -13.824 -3.551 1.00 0.00 C ATOM 877 O GLY A 62 -3.693 -13.433 -4.671 1.00 0.00 O ATOM 0 H GLY A 62 -2.257 -15.793 -1.559 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -3.523 -15.875 -3.900 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -4.364 -15.588 -2.389 1.00 0.00 H new ATOM 881 N ASP A 63 -4.759 -13.097 -2.719 1.00 0.00 N ATOM 882 CA ASP A 63 -5.232 -11.765 -3.080 1.00 0.00 C ATOM 883 C ASP A 63 -4.062 -10.847 -3.420 1.00 0.00 C ATOM 884 O ASP A 63 -3.958 -10.344 -4.537 1.00 0.00 O ATOM 885 CB ASP A 63 -6.053 -11.165 -1.939 1.00 0.00 C ATOM 886 CG ASP A 63 -5.481 -11.500 -0.575 1.00 0.00 C ATOM 887 OD1 ASP A 63 -4.539 -10.805 -0.140 1.00 0.00 O ATOM 888 OD2 ASP A 63 -5.975 -12.458 0.056 1.00 0.00 O ATOM 0 H ASP A 63 -5.042 -13.407 -1.789 1.00 0.00 H new ATOM 0 HA ASP A 63 -5.866 -11.858 -3.962 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -6.095 -10.082 -2.056 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -7.077 -11.532 -2.000 1.00 0.00 H new ATOM 893 N GLY A 64 -3.183 -10.632 -2.445 1.00 0.00 N ATOM 894 CA GLY A 64 -2.033 -9.773 -2.660 1.00 0.00 C ATOM 895 C GLY A 64 -2.040 -8.557 -1.756 1.00 0.00 C ATOM 896 O GLY A 64 -1.561 -7.488 -2.137 1.00 0.00 O ATOM 0 H GLY A 64 -3.247 -11.037 -1.511 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -1.120 -10.344 -2.489 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.016 -9.448 -3.700 1.00 0.00 H new ATOM 900 N HIS A 65 -2.587 -8.718 -0.555 1.00 0.00 N ATOM 901 CA HIS A 65 -2.656 -7.623 0.407 1.00 0.00 C ATOM 902 C HIS A 65 -1.791 -7.917 1.629 1.00 0.00 C ATOM 903 O HIS A 65 -1.071 -8.915 1.666 1.00 0.00 O ATOM 904 CB HIS A 65 -4.104 -7.385 0.837 1.00 0.00 C ATOM 905 CG HIS A 65 -4.881 -6.533 -0.119 1.00 0.00 C ATOM 906 ND1 HIS A 65 -4.759 -5.161 -0.174 1.00 0.00 N ATOM 907 CD2 HIS A 65 -5.792 -6.867 -1.062 1.00 0.00 C ATOM 908 CE1 HIS A 65 -5.563 -4.687 -1.109 1.00 0.00 C ATOM 909 NE2 HIS A 65 -6.202 -5.702 -1.663 1.00 0.00 N ATOM 0 H HIS A 65 -2.989 -9.595 -0.225 1.00 0.00 H new ATOM 0 HA HIS A 65 -2.276 -6.723 -0.076 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -4.605 -8.347 0.943 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.110 -6.912 1.819 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -6.133 -7.864 -1.298 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.678 -3.647 -1.375 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -6.888 -5.632 -2.415 1.00 0.00 H new ATOM 917 N PHE A 66 -1.867 -7.042 2.626 1.00 0.00 N ATOM 918 CA PHE A 66 -1.090 -7.207 3.849 1.00 0.00 C ATOM 919 C PHE A 66 -2.006 -7.409 5.052 1.00 0.00 C ATOM 920 O PHE A 66 -2.855 -6.567 5.348 1.00 0.00 O ATOM 921 CB PHE A 66 -0.192 -5.990 4.075 1.00 0.00 C ATOM 922 CG PHE A 66 0.858 -5.814 3.015 1.00 0.00 C ATOM 923 CD1 PHE A 66 2.079 -6.460 3.117 1.00 0.00 C ATOM 924 CD2 PHE A 66 0.623 -5.001 1.918 1.00 0.00 C ATOM 925 CE1 PHE A 66 3.047 -6.300 2.143 1.00 0.00 C ATOM 926 CE2 PHE A 66 1.587 -4.838 0.941 1.00 0.00 C ATOM 927 CZ PHE A 66 2.801 -5.487 1.054 1.00 0.00 C ATOM 0 H PHE A 66 -2.459 -6.211 2.611 1.00 0.00 H new ATOM 0 HA PHE A 66 -0.466 -8.094 3.737 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -0.811 -5.094 4.114 1.00 0.00 H new ATOM 0 HB3 PHE A 66 0.295 -6.083 5.046 1.00 0.00 H new ATOM 0 HD1 PHE A 66 2.277 -7.096 3.967 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -0.323 -4.489 1.825 1.00 0.00 H new ATOM 0 HE1 PHE A 66 3.995 -6.810 2.234 1.00 0.00 H new ATOM 0 HE2 PHE A 66 1.391 -4.203 0.089 1.00 0.00 H new ATOM 0 HZ PHE A 66 3.556 -5.359 0.293 1.00 0.00 H new ATOM 937 N TYR A 67 -1.829 -8.530 5.742 1.00 0.00 N ATOM 938 CA TYR A 67 -2.641 -8.844 6.912 1.00 0.00 C ATOM 939 C TYR A 67 -1.764 -9.269 8.086 1.00 0.00 C ATOM 940 O TYR A 67 -0.624 -9.698 7.902 1.00 0.00 O ATOM 941 CB TYR A 67 -3.641 -9.953 6.581 1.00 0.00 C ATOM 942 CG TYR A 67 -4.414 -9.710 5.304 1.00 0.00 C ATOM 943 CD1 TYR A 67 -3.854 -9.995 4.065 1.00 0.00 C ATOM 944 CD2 TYR A 67 -5.705 -9.197 5.338 1.00 0.00 C ATOM 945 CE1 TYR A 67 -4.557 -9.774 2.896 1.00 0.00 C ATOM 946 CE2 TYR A 67 -6.415 -8.974 4.174 1.00 0.00 C ATOM 947 CZ TYR A 67 -5.837 -9.264 2.956 1.00 0.00 C ATOM 948 OH TYR A 67 -6.540 -9.043 1.794 1.00 0.00 O ATOM 0 H TYR A 67 -1.130 -9.237 5.512 1.00 0.00 H new ATOM 0 HA TYR A 67 -3.186 -7.944 7.197 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -3.107 -10.899 6.498 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -4.344 -10.055 7.408 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -2.852 -10.396 4.015 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -6.161 -8.969 6.290 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -4.107 -9.999 1.941 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -7.417 -8.575 4.218 1.00 0.00 H new ATOM 0 HH TYR A 67 -7.425 -8.683 2.011 1.00 0.00 H new ATOM 958 N CYS A 68 -2.304 -9.146 9.294 1.00 0.00 N ATOM 959 CA CYS A 68 -1.573 -9.516 10.500 1.00 0.00 C ATOM 960 C CYS A 68 -1.389 -11.029 10.581 1.00 0.00 C ATOM 961 O CYS A 68 -1.974 -11.780 9.799 1.00 0.00 O ATOM 962 CB CYS A 68 -2.310 -9.013 11.742 1.00 0.00 C ATOM 963 SG CYS A 68 -3.925 -9.806 12.021 1.00 0.00 S ATOM 0 H CYS A 68 -3.246 -8.793 9.464 1.00 0.00 H new ATOM 0 HA CYS A 68 -0.589 -9.050 10.457 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -1.681 -9.178 12.616 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -2.456 -7.937 11.653 1.00 0.00 H new ATOM 0 HG CYS A 68 -4.801 -8.903 12.347 1.00 0.00 H new ATOM 968 N LEU A 69 -0.574 -11.470 11.533 1.00 0.00 N ATOM 969 CA LEU A 69 -0.313 -12.893 11.719 1.00 0.00 C ATOM 970 C LEU A 69 -1.461 -13.564 12.465 1.00 0.00 C ATOM 971 O LEU A 69 -1.332 -14.695 12.933 1.00 0.00 O ATOM 972 CB LEU A 69 0.996 -13.096 12.484 1.00 0.00 C ATOM 973 CG LEU A 69 2.166 -12.208 12.059 1.00 0.00 C ATOM 974 CD1 LEU A 69 3.453 -12.666 12.728 1.00 0.00 C ATOM 975 CD2 LEU A 69 2.318 -12.214 10.545 1.00 0.00 C ATOM 0 H LEU A 69 -0.082 -10.862 12.188 1.00 0.00 H new ATOM 0 HA LEU A 69 -0.226 -13.353 10.735 1.00 0.00 H new ATOM 0 HB2 LEU A 69 0.804 -12.927 13.544 1.00 0.00 H new ATOM 0 HB3 LEU A 69 1.299 -14.138 12.377 1.00 0.00 H new ATOM 0 HG LEU A 69 1.958 -11.187 12.379 1.00 0.00 H new ATOM 0 HD11 LEU A 69 4.275 -12.023 12.414 1.00 0.00 H new ATOM 0 HD12 LEU A 69 3.341 -12.609 13.811 1.00 0.00 H new ATOM 0 HD13 LEU A 69 3.667 -13.695 12.439 1.00 0.00 H new ATOM 0 HD21 LEU A 69 3.155 -11.577 10.261 1.00 0.00 H new ATOM 0 HD22 LEU A 69 2.504 -13.232 10.202 1.00 0.00 H new ATOM 0 HD23 LEU A 69 1.404 -11.838 10.086 1.00 0.00 H new ATOM 987 N GLN A 70 -2.584 -12.860 12.570 1.00 0.00 N ATOM 988 CA GLN A 70 -3.755 -13.390 13.259 1.00 0.00 C ATOM 989 C GLN A 70 -4.972 -13.390 12.340 1.00 0.00 C ATOM 990 O GLN A 70 -5.984 -14.029 12.632 1.00 0.00 O ATOM 991 CB GLN A 70 -4.049 -12.568 14.515 1.00 0.00 C ATOM 992 CG GLN A 70 -5.273 -13.045 15.281 1.00 0.00 C ATOM 993 CD GLN A 70 -5.616 -12.144 16.451 1.00 0.00 C ATOM 994 OE1 GLN A 70 -6.622 -11.435 16.429 1.00 0.00 O ATOM 995 NE2 GLN A 70 -4.779 -12.168 17.482 1.00 0.00 N ATOM 0 H GLN A 70 -2.707 -11.923 12.187 1.00 0.00 H new ATOM 0 HA GLN A 70 -3.541 -14.419 13.549 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.181 -12.604 15.174 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -4.191 -11.525 14.232 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -6.125 -13.094 14.603 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -5.097 -14.057 15.646 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -3.957 -12.771 17.458 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -4.958 -11.583 18.298 1.00 0.00 H new ATOM 1004 N HIS A 71 -4.869 -12.668 11.229 1.00 0.00 N ATOM 1005 CA HIS A 71 -5.962 -12.584 10.267 1.00 0.00 C ATOM 1006 C HIS A 71 -5.512 -13.064 8.890 1.00 0.00 C ATOM 1007 O HIS A 71 -6.337 -13.377 8.030 1.00 0.00 O ATOM 1008 CB HIS A 71 -6.481 -11.149 10.175 1.00 0.00 C ATOM 1009 CG HIS A 71 -7.388 -10.767 11.303 1.00 0.00 C ATOM 1010 ND1 HIS A 71 -7.779 -9.467 11.547 1.00 0.00 N ATOM 1011 CD2 HIS A 71 -7.984 -11.522 12.255 1.00 0.00 C ATOM 1012 CE1 HIS A 71 -8.575 -9.439 12.602 1.00 0.00 C ATOM 1013 NE2 HIS A 71 -8.716 -10.674 13.049 1.00 0.00 N ATOM 0 H HIS A 71 -4.040 -12.133 10.973 1.00 0.00 H new ATOM 0 HA HIS A 71 -6.768 -13.232 10.613 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -5.632 -10.465 10.154 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -7.014 -11.024 9.233 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -7.900 -12.593 12.369 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -9.032 -8.557 13.026 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -9.278 -10.953 13.854 1.00 0.00 H new ATOM 1021 N LEU A 72 -4.200 -13.120 8.688 1.00 0.00 N ATOM 1022 CA LEU A 72 -3.640 -13.561 7.415 1.00 0.00 C ATOM 1023 C LEU A 72 -4.244 -14.895 6.988 1.00 0.00 C ATOM 1024 O LEU A 72 -4.089 -15.917 7.656 1.00 0.00 O ATOM 1025 CB LEU A 72 -2.120 -13.687 7.521 1.00 0.00 C ATOM 1026 CG LEU A 72 -1.387 -14.068 6.235 1.00 0.00 C ATOM 1027 CD1 LEU A 72 -0.973 -12.823 5.467 1.00 0.00 C ATOM 1028 CD2 LEU A 72 -0.173 -14.932 6.548 1.00 0.00 C ATOM 0 H LEU A 72 -3.504 -12.866 9.389 1.00 0.00 H new ATOM 0 HA LEU A 72 -3.885 -12.814 6.660 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -1.721 -12.737 7.875 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -1.889 -14.433 8.282 1.00 0.00 H new ATOM 0 HG LEU A 72 -2.068 -14.646 5.610 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.453 -13.115 4.555 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -1.859 -12.243 5.210 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -0.310 -12.218 6.085 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.336 -15.194 5.620 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.510 -14.380 7.194 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -0.495 -15.842 7.054 1.00 0.00 H new ATOM 1040 N PRO A 73 -4.949 -14.887 5.847 1.00 0.00 N ATOM 1041 CA PRO A 73 -5.588 -16.089 5.303 1.00 0.00 C ATOM 1042 C PRO A 73 -4.572 -17.101 4.784 1.00 0.00 C ATOM 1043 O PRO A 73 -3.373 -16.972 5.030 1.00 0.00 O ATOM 1044 CB PRO A 73 -6.440 -15.548 4.152 1.00 0.00 C ATOM 1045 CG PRO A 73 -5.765 -14.284 3.743 1.00 0.00 C ATOM 1046 CD PRO A 73 -5.175 -13.704 4.999 1.00 0.00 C ATOM 0 HA PRO A 73 -6.161 -16.624 6.060 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -6.486 -16.258 3.326 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -7.466 -15.364 4.471 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -4.990 -14.478 3.001 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -6.474 -13.592 3.289 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -4.246 -13.170 4.798 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -5.854 -12.994 5.472 1.00 0.00 H new ATOM 1054 N GLN A 74 -5.060 -18.107 4.064 1.00 0.00 N ATOM 1055 CA GLN A 74 -4.194 -19.141 3.511 1.00 0.00 C ATOM 1056 C GLN A 74 -4.890 -19.884 2.376 1.00 0.00 C ATOM 1057 O GLN A 74 -6.023 -20.345 2.523 1.00 0.00 O ATOM 1058 CB GLN A 74 -3.779 -20.127 4.604 1.00 0.00 C ATOM 1059 CG GLN A 74 -2.485 -19.749 5.306 1.00 0.00 C ATOM 1060 CD GLN A 74 -1.372 -19.408 4.335 1.00 0.00 C ATOM 1061 OE1 GLN A 74 -1.148 -20.120 3.355 1.00 0.00 O ATOM 1062 NE2 GLN A 74 -0.668 -18.314 4.601 1.00 0.00 N ATOM 0 H GLN A 74 -6.050 -18.227 3.850 1.00 0.00 H new ATOM 0 HA GLN A 74 -3.303 -18.658 3.111 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -4.577 -20.194 5.343 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -3.668 -21.118 4.164 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -2.666 -18.895 5.959 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -2.167 -20.575 5.942 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -0.888 -17.753 5.424 1.00 0.00 H new ATOM 0 HE22 GLN A 74 0.093 -18.034 3.982 1.00 0.00 H new