USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 438 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 18 GLN : amide:sc= 0.0541 K(o=-2.4,f=-7.2) USER MOD Set 1.2: A 37 GLN : amide:sc= -1.97 K(o=-2.4,f=-5.6!) USER MOD Set 1.3: A 41 GLN : amide:sc= -0.525 K(o=-2.4,f=-4.2!) USER MOD Set 2.1: A 27 THR OG1 : rot 180:sc= -0.493 USER MOD Set 2.2: A 28 GLN : amide:sc= -3.08! K(o=-3.6!,f=-1.6) USER MOD Single : A 15 SER OG : rot 180:sc= -1.34 USER MOD Single : A 19 GLN : amide:sc= -0.0378 X(o=-0.038,f=-0.29) USER MOD Single : A 21 MET CE :methyl -147:sc= -3.54! (180deg=-5.34!) USER MOD Single : A 23 GLN : amide:sc= -3.29! K(o=-3.3!,f=-0.16) USER MOD Single : A 26 SER OG : rot 84:sc= 0.756 USER MOD Single : A 29 SER OG : rot -45:sc= -0.323 USER MOD Single : A 31 MET CE :methyl 156:sc= -6.87! (180deg=-9.31!) USER MOD Single : A 32 ASN : amide:sc= -0.933 K(o=-0.93,f=-3.3!) USER MOD Single : A 36 SER OG : rot -105:sc= -1.77! USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 CYS SG : rot 120:sc= -1.33 USER MOD Single : A 43 ASN : amide:sc= -2.56 X(o=-2.6,f=-3!) USER MOD Single : A 44 ASN : amide:sc= -0.346 K(o=-0.35,f=-0.9) USER MOD Single : A 47 TYR OH : rot 84:sc= -3.29! USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 160:sc= -0.206 USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 55 THR OG1 : rot -69:sc= 1.24 USER MOD Single : A 56 HIS : no HD1:sc= -0.131 X(o=-0.13,f=0) USER MOD Single : A 58 LYS NZ :NH3+ 147:sc= -1.49! (180deg=-2.66!) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 70 LYS NZ :NH3+ -118:sc= -0.106 (180deg=-0.6) USER MOD ----------------------------------------------------------------- ATOM 160 N LEU A 14 16.197 1.975 2.400 1.00 0.00 N ATOM 161 CA LEU A 14 15.015 2.733 2.793 1.00 0.00 C ATOM 162 C LEU A 14 15.390 3.885 3.724 1.00 0.00 C ATOM 163 O LEU A 14 16.532 4.342 3.736 1.00 0.00 O ATOM 164 CB LEU A 14 13.993 1.810 3.466 1.00 0.00 C ATOM 165 CG LEU A 14 12.577 1.839 2.872 1.00 0.00 C ATOM 166 CD1 LEU A 14 11.635 1.003 3.714 1.00 0.00 C ATOM 167 CD2 LEU A 14 12.052 3.260 2.730 1.00 0.00 C ATOM 0 HA LEU A 14 14.566 3.157 1.895 1.00 0.00 H new ATOM 0 HB2 LEU A 14 14.367 0.787 3.417 1.00 0.00 H new ATOM 0 HB3 LEU A 14 13.930 2.076 4.521 1.00 0.00 H new ATOM 0 HG LEU A 14 12.630 1.411 1.871 1.00 0.00 H new ATOM 0 HD11 LEU A 14 10.635 1.033 3.280 1.00 0.00 H new ATOM 0 HD12 LEU A 14 11.988 -0.028 3.740 1.00 0.00 H new ATOM 0 HD13 LEU A 14 11.603 1.401 4.728 1.00 0.00 H new ATOM 0 HD21 LEU A 14 11.048 3.236 2.306 1.00 0.00 H new ATOM 0 HD22 LEU A 14 12.021 3.736 3.710 1.00 0.00 H new ATOM 0 HD23 LEU A 14 12.710 3.827 2.072 1.00 0.00 H new ATOM 179 N SER A 15 14.412 4.356 4.487 1.00 0.00 N ATOM 180 CA SER A 15 14.603 5.465 5.411 1.00 0.00 C ATOM 181 C SER A 15 13.253 5.853 6.003 1.00 0.00 C ATOM 182 O SER A 15 12.274 5.145 5.800 1.00 0.00 O ATOM 183 CB SER A 15 15.233 6.647 4.666 1.00 0.00 C ATOM 184 OG SER A 15 16.321 7.188 5.394 1.00 0.00 O ATOM 0 H SER A 15 13.464 3.979 4.482 1.00 0.00 H new ATOM 0 HA SER A 15 15.272 5.173 6.220 1.00 0.00 H new ATOM 0 HB2 SER A 15 15.575 6.321 3.684 1.00 0.00 H new ATOM 0 HB3 SER A 15 14.482 7.419 4.502 1.00 0.00 H new ATOM 0 HG SER A 15 16.706 7.939 4.896 1.00 0.00 H new ATOM 190 N PRO A 16 13.160 6.970 6.741 1.00 0.00 N ATOM 191 CA PRO A 16 11.890 7.406 7.328 1.00 0.00 C ATOM 192 C PRO A 16 10.754 7.376 6.305 1.00 0.00 C ATOM 193 O PRO A 16 9.587 7.249 6.665 1.00 0.00 O ATOM 194 CB PRO A 16 12.189 8.836 7.776 1.00 0.00 C ATOM 195 CG PRO A 16 13.653 8.834 8.057 1.00 0.00 C ATOM 196 CD PRO A 16 14.264 7.890 7.064 1.00 0.00 C ATOM 0 HA PRO A 16 11.556 6.759 8.140 1.00 0.00 H new ATOM 0 HB2 PRO A 16 11.934 9.558 7.000 1.00 0.00 H new ATOM 0 HB3 PRO A 16 11.614 9.104 8.662 1.00 0.00 H new ATOM 0 HG2 PRO A 16 14.072 9.835 7.952 1.00 0.00 H new ATOM 0 HG3 PRO A 16 13.854 8.510 9.078 1.00 0.00 H new ATOM 0 HD2 PRO A 16 14.621 8.415 6.178 1.00 0.00 H new ATOM 0 HD3 PRO A 16 15.118 7.360 7.486 1.00 0.00 H new ATOM 204 N GLU A 17 11.115 7.472 5.024 1.00 0.00 N ATOM 205 CA GLU A 17 10.164 7.439 3.918 1.00 0.00 C ATOM 206 C GLU A 17 9.095 6.384 4.147 1.00 0.00 C ATOM 207 O GLU A 17 7.904 6.606 3.924 1.00 0.00 O ATOM 208 CB GLU A 17 10.966 7.146 2.622 1.00 0.00 C ATOM 209 CG GLU A 17 10.413 6.068 1.655 1.00 0.00 C ATOM 210 CD GLU A 17 10.333 6.566 0.226 1.00 0.00 C ATOM 211 OE1 GLU A 17 9.379 7.310 -0.092 1.00 0.00 O ATOM 212 OE2 GLU A 17 11.222 6.213 -0.576 1.00 0.00 O ATOM 0 H GLU A 17 12.085 7.576 4.725 1.00 0.00 H new ATOM 0 HA GLU A 17 9.647 8.395 3.836 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.056 8.079 2.066 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.974 6.849 2.912 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.051 5.185 1.695 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.421 5.760 1.986 1.00 0.00 H new ATOM 219 N GLN A 18 9.564 5.220 4.527 1.00 0.00 N ATOM 220 CA GLN A 18 8.718 4.071 4.726 1.00 0.00 C ATOM 221 C GLN A 18 7.527 4.342 5.610 1.00 0.00 C ATOM 222 O GLN A 18 6.415 3.957 5.288 1.00 0.00 O ATOM 223 CB GLN A 18 9.514 2.925 5.318 1.00 0.00 C ATOM 224 CG GLN A 18 8.762 1.621 5.260 1.00 0.00 C ATOM 225 CD GLN A 18 9.116 0.686 6.399 1.00 0.00 C ATOM 226 OE1 GLN A 18 10.069 -0.088 6.309 1.00 0.00 O ATOM 227 NE2 GLN A 18 8.353 0.755 7.484 1.00 0.00 N ATOM 0 H GLN A 18 10.552 5.043 4.708 1.00 0.00 H new ATOM 0 HA GLN A 18 8.338 3.810 3.738 1.00 0.00 H new ATOM 0 HB2 GLN A 18 10.457 2.823 4.780 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.762 3.154 6.354 1.00 0.00 H new ATOM 0 HG2 GLN A 18 7.691 1.823 5.282 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.974 1.127 4.312 1.00 0.00 H new ATOM 0 HE21 GLN A 18 7.572 1.411 7.518 1.00 0.00 H new ATOM 0 HE22 GLN A 18 8.548 0.152 8.284 1.00 0.00 H new ATOM 236 N GLN A 19 7.767 4.961 6.736 1.00 0.00 N ATOM 237 CA GLN A 19 6.689 5.234 7.677 1.00 0.00 C ATOM 238 C GLN A 19 5.916 6.478 7.284 1.00 0.00 C ATOM 239 O GLN A 19 4.751 6.636 7.649 1.00 0.00 O ATOM 240 CB GLN A 19 7.233 5.370 9.100 1.00 0.00 C ATOM 241 CG GLN A 19 7.355 4.045 9.834 1.00 0.00 C ATOM 242 CD GLN A 19 6.456 3.968 11.052 1.00 0.00 C ATOM 243 OE1 GLN A 19 5.318 4.437 11.028 1.00 0.00 O ATOM 244 NE2 GLN A 19 6.964 3.374 12.126 1.00 0.00 N ATOM 0 H GLN A 19 8.687 5.287 7.031 1.00 0.00 H new ATOM 0 HA GLN A 19 6.002 4.388 7.647 1.00 0.00 H new ATOM 0 HB2 GLN A 19 8.213 5.846 9.061 1.00 0.00 H new ATOM 0 HB3 GLN A 19 6.579 6.032 9.668 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.107 3.232 9.152 1.00 0.00 H new ATOM 0 HG3 GLN A 19 8.390 3.898 10.141 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.912 2.999 12.101 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.406 3.292 12.976 1.00 0.00 H new ATOM 253 N GLU A 20 6.553 7.350 6.524 1.00 0.00 N ATOM 254 CA GLU A 20 5.900 8.559 6.074 1.00 0.00 C ATOM 255 C GLU A 20 4.814 8.201 5.073 1.00 0.00 C ATOM 256 O GLU A 20 3.842 8.937 4.908 1.00 0.00 O ATOM 257 CB GLU A 20 6.911 9.516 5.442 1.00 0.00 C ATOM 258 CG GLU A 20 6.710 10.967 5.847 1.00 0.00 C ATOM 259 CD GLU A 20 7.429 11.934 4.926 1.00 0.00 C ATOM 260 OE1 GLU A 20 8.649 12.133 5.109 1.00 0.00 O ATOM 261 OE2 GLU A 20 6.773 12.493 4.022 1.00 0.00 O ATOM 0 H GLU A 20 7.517 7.242 6.208 1.00 0.00 H new ATOM 0 HA GLU A 20 5.451 9.061 6.931 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.917 9.205 5.722 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.844 9.438 4.357 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.644 11.196 5.848 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.067 11.109 6.867 1.00 0.00 H new ATOM 268 N MET A 21 4.996 7.072 4.387 1.00 0.00 N ATOM 269 CA MET A 21 4.042 6.638 3.390 1.00 0.00 C ATOM 270 C MET A 21 3.135 5.526 3.889 1.00 0.00 C ATOM 271 O MET A 21 1.926 5.702 3.933 1.00 0.00 O ATOM 272 CB MET A 21 4.810 6.198 2.162 1.00 0.00 C ATOM 273 CG MET A 21 5.349 7.377 1.388 1.00 0.00 C ATOM 274 SD MET A 21 5.648 7.018 -0.347 1.00 0.00 S ATOM 275 CE MET A 21 5.966 8.666 -0.974 1.00 0.00 C ATOM 0 H MET A 21 5.795 6.450 4.509 1.00 0.00 H new ATOM 0 HA MET A 21 3.383 7.473 3.151 1.00 0.00 H new ATOM 0 HB2 MET A 21 5.635 5.551 2.461 1.00 0.00 H new ATOM 0 HB3 MET A 21 4.159 5.607 1.518 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.643 8.204 1.463 1.00 0.00 H new ATOM 0 HG3 MET A 21 6.280 7.709 1.848 1.00 0.00 H new ATOM 0 HE1 MET A 21 5.602 8.742 -1.999 1.00 0.00 H new ATOM 0 HE2 MET A 21 5.451 9.398 -0.351 1.00 0.00 H new ATOM 0 HE3 MET A 21 7.038 8.862 -0.954 1.00 0.00 H new ATOM 285 N LEU A 22 3.724 4.385 4.244 1.00 0.00 N ATOM 286 CA LEU A 22 2.971 3.214 4.727 1.00 0.00 C ATOM 287 C LEU A 22 1.705 3.597 5.499 1.00 0.00 C ATOM 288 O LEU A 22 0.615 3.115 5.194 1.00 0.00 O ATOM 289 CB LEU A 22 3.853 2.346 5.628 1.00 0.00 C ATOM 290 CG LEU A 22 4.445 1.105 4.962 1.00 0.00 C ATOM 291 CD1 LEU A 22 5.648 0.604 5.743 1.00 0.00 C ATOM 292 CD2 LEU A 22 3.389 0.017 4.852 1.00 0.00 C ATOM 0 H LEU A 22 4.733 4.240 4.207 1.00 0.00 H new ATOM 0 HA LEU A 22 2.668 2.659 3.839 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.670 2.959 6.008 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.264 2.030 6.489 1.00 0.00 H new ATOM 0 HG LEU A 22 4.777 1.372 3.959 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.057 -0.280 5.254 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.409 1.383 5.778 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.342 0.349 6.758 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.821 -0.863 4.376 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.034 -0.247 5.848 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.554 0.380 4.253 1.00 0.00 H new ATOM 304 N GLN A 23 1.861 4.448 6.505 1.00 0.00 N ATOM 305 CA GLN A 23 0.733 4.872 7.326 1.00 0.00 C ATOM 306 C GLN A 23 -0.381 5.482 6.480 1.00 0.00 C ATOM 307 O GLN A 23 -1.544 5.102 6.605 1.00 0.00 O ATOM 308 CB GLN A 23 1.189 5.881 8.383 1.00 0.00 C ATOM 309 CG GLN A 23 0.041 6.494 9.171 1.00 0.00 C ATOM 310 CD GLN A 23 0.117 6.183 10.653 1.00 0.00 C ATOM 311 OE1 GLN A 23 -0.165 7.036 11.494 1.00 0.00 O ATOM 312 NE2 GLN A 23 0.502 4.955 10.980 1.00 0.00 N ATOM 0 H GLN A 23 2.756 4.858 6.772 1.00 0.00 H new ATOM 0 HA GLN A 23 0.338 3.984 7.820 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.871 5.387 9.075 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.751 6.678 7.895 1.00 0.00 H new ATOM 0 HG2 GLN A 23 0.045 7.575 9.030 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -0.905 6.125 8.774 1.00 0.00 H new ATOM 0 HE21 GLN A 23 0.726 4.279 10.250 1.00 0.00 H new ATOM 0 HE22 GLN A 23 0.573 4.687 11.962 1.00 0.00 H new ATOM 321 N ALA A 24 -0.024 6.440 5.633 1.00 0.00 N ATOM 322 CA ALA A 24 -1.006 7.108 4.790 1.00 0.00 C ATOM 323 C ALA A 24 -1.385 6.270 3.567 1.00 0.00 C ATOM 324 O ALA A 24 -2.299 6.626 2.826 1.00 0.00 O ATOM 325 CB ALA A 24 -0.476 8.464 4.362 1.00 0.00 C ATOM 0 H ALA A 24 0.934 6.770 5.512 1.00 0.00 H new ATOM 0 HA ALA A 24 -1.914 7.240 5.378 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.214 8.960 3.731 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.283 9.074 5.244 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.450 8.333 3.802 1.00 0.00 H new ATOM 331 N PHE A 25 -0.693 5.152 3.364 1.00 0.00 N ATOM 332 CA PHE A 25 -0.975 4.276 2.237 1.00 0.00 C ATOM 333 C PHE A 25 -2.055 3.279 2.616 1.00 0.00 C ATOM 334 O PHE A 25 -2.837 2.841 1.774 1.00 0.00 O ATOM 335 CB PHE A 25 0.298 3.540 1.811 1.00 0.00 C ATOM 336 CG PHE A 25 0.151 2.714 0.557 1.00 0.00 C ATOM 337 CD1 PHE A 25 -0.706 1.619 0.510 1.00 0.00 C ATOM 338 CD2 PHE A 25 0.884 3.030 -0.577 1.00 0.00 C ATOM 339 CE1 PHE A 25 -0.827 0.865 -0.646 1.00 0.00 C ATOM 340 CE2 PHE A 25 0.765 2.277 -1.730 1.00 0.00 C ATOM 341 CZ PHE A 25 -0.092 1.197 -1.761 1.00 0.00 C ATOM 0 H PHE A 25 0.066 4.834 3.966 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.327 4.877 1.399 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.092 4.271 1.659 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.616 2.889 2.625 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.283 1.354 1.384 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.556 3.875 -0.559 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.497 0.018 -0.672 1.00 0.00 H new ATOM 0 HE2 PHE A 25 1.343 2.534 -2.606 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.187 0.610 -2.663 1.00 0.00 H new ATOM 351 N SER A 26 -2.094 2.931 3.896 1.00 0.00 N ATOM 352 CA SER A 26 -3.081 1.993 4.400 1.00 0.00 C ATOM 353 C SER A 26 -4.481 2.573 4.225 1.00 0.00 C ATOM 354 O SER A 26 -5.420 1.865 3.858 1.00 0.00 O ATOM 355 CB SER A 26 -2.797 1.675 5.877 1.00 0.00 C ATOM 356 OG SER A 26 -3.928 1.915 6.702 1.00 0.00 O ATOM 0 H SER A 26 -1.451 3.287 4.603 1.00 0.00 H new ATOM 0 HA SER A 26 -3.021 1.063 3.834 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.495 0.632 5.971 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.961 2.282 6.224 1.00 0.00 H new ATOM 0 HG SER A 26 -4.524 1.137 6.675 1.00 0.00 H new ATOM 362 N THR A 27 -4.606 3.870 4.489 1.00 0.00 N ATOM 363 CA THR A 27 -5.883 4.560 4.360 1.00 0.00 C ATOM 364 C THR A 27 -6.472 4.373 2.964 1.00 0.00 C ATOM 365 O THR A 27 -7.680 4.510 2.769 1.00 0.00 O ATOM 366 CB THR A 27 -5.713 6.050 4.657 1.00 0.00 C ATOM 367 OG1 THR A 27 -4.633 6.589 3.917 1.00 0.00 O ATOM 368 CG2 THR A 27 -5.459 6.343 6.121 1.00 0.00 C ATOM 0 H THR A 27 -3.836 4.465 4.794 1.00 0.00 H new ATOM 0 HA THR A 27 -6.573 4.126 5.084 1.00 0.00 H new ATOM 0 HB THR A 27 -6.658 6.512 4.369 1.00 0.00 H new ATOM 0 HG1 THR A 27 -4.541 7.543 4.120 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.348 7.418 6.263 1.00 0.00 H new ATOM 0 HG22 THR A 27 -6.299 5.984 6.715 1.00 0.00 H new ATOM 0 HG23 THR A 27 -4.547 5.839 6.440 1.00 0.00 H new ATOM 376 N GLN A 28 -5.615 4.058 1.990 1.00 0.00 N ATOM 377 CA GLN A 28 -6.059 3.854 0.609 1.00 0.00 C ATOM 378 C GLN A 28 -7.347 3.032 0.558 1.00 0.00 C ATOM 379 O GLN A 28 -8.445 3.588 0.569 1.00 0.00 O ATOM 380 CB GLN A 28 -4.960 3.160 -0.208 1.00 0.00 C ATOM 381 CG GLN A 28 -3.870 4.078 -0.772 1.00 0.00 C ATOM 382 CD GLN A 28 -4.017 5.547 -0.397 1.00 0.00 C ATOM 383 OE1 GLN A 28 -4.438 6.369 -1.211 1.00 0.00 O ATOM 384 NE2 GLN A 28 -3.670 5.879 0.840 1.00 0.00 N ATOM 0 H GLN A 28 -4.612 3.939 2.131 1.00 0.00 H new ATOM 0 HA GLN A 28 -6.262 4.833 0.175 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.485 2.408 0.422 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -5.429 2.631 -1.038 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.900 3.724 -0.424 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.869 3.993 -1.859 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.326 5.165 1.482 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -3.748 6.848 1.149 1.00 0.00 H new ATOM 393 N SER A 29 -7.212 1.709 0.515 1.00 0.00 N ATOM 394 CA SER A 29 -8.377 0.837 0.478 1.00 0.00 C ATOM 395 C SER A 29 -8.598 0.182 1.838 1.00 0.00 C ATOM 396 O SER A 29 -9.195 -0.890 1.930 1.00 0.00 O ATOM 397 CB SER A 29 -8.222 -0.239 -0.594 1.00 0.00 C ATOM 398 OG SER A 29 -9.372 -1.064 -0.655 1.00 0.00 O ATOM 0 H SER A 29 -6.315 1.223 0.505 1.00 0.00 H new ATOM 0 HA SER A 29 -9.244 1.450 0.232 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.055 0.230 -1.564 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.344 -0.848 -0.379 1.00 0.00 H new ATOM 0 HG SER A 29 -9.649 -1.307 0.253 1.00 0.00 H new ATOM 404 N GLY A 30 -8.093 0.825 2.891 1.00 0.00 N ATOM 405 CA GLY A 30 -8.224 0.279 4.230 1.00 0.00 C ATOM 406 C GLY A 30 -7.061 -0.634 4.597 1.00 0.00 C ATOM 407 O GLY A 30 -6.948 -1.079 5.739 1.00 0.00 O ATOM 0 H GLY A 30 -7.596 1.714 2.838 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.283 1.096 4.949 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.158 -0.278 4.303 1.00 0.00 H new ATOM 411 N MET A 31 -6.200 -0.913 3.615 1.00 0.00 N ATOM 412 CA MET A 31 -5.034 -1.777 3.797 1.00 0.00 C ATOM 413 C MET A 31 -4.389 -1.604 5.170 1.00 0.00 C ATOM 414 O MET A 31 -4.573 -0.584 5.834 1.00 0.00 O ATOM 415 CB MET A 31 -4.011 -1.463 2.707 1.00 0.00 C ATOM 416 CG MET A 31 -2.813 -2.395 2.690 1.00 0.00 C ATOM 417 SD MET A 31 -3.246 -4.064 2.176 1.00 0.00 S ATOM 418 CE MET A 31 -2.047 -4.316 0.869 1.00 0.00 C ATOM 0 H MET A 31 -6.294 -0.544 2.669 1.00 0.00 H new ATOM 0 HA MET A 31 -5.370 -2.812 3.727 1.00 0.00 H new ATOM 0 HB2 MET A 31 -4.506 -1.508 1.737 1.00 0.00 H new ATOM 0 HB3 MET A 31 -3.659 -0.440 2.839 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.056 -1.996 2.016 1.00 0.00 H new ATOM 0 HG3 MET A 31 -2.369 -2.428 3.685 1.00 0.00 H new ATOM 0 HE1 MET A 31 -1.876 -5.384 0.733 1.00 0.00 H new ATOM 0 HE2 MET A 31 -2.425 -3.888 -0.059 1.00 0.00 H new ATOM 0 HE3 MET A 31 -1.109 -3.830 1.137 1.00 0.00 H new ATOM 428 N ASN A 32 -3.605 -2.602 5.573 1.00 0.00 N ATOM 429 CA ASN A 32 -2.904 -2.557 6.847 1.00 0.00 C ATOM 430 C ASN A 32 -1.678 -1.660 6.725 1.00 0.00 C ATOM 431 O ASN A 32 -1.369 -1.173 5.639 1.00 0.00 O ATOM 432 CB ASN A 32 -2.488 -3.952 7.267 1.00 0.00 C ATOM 433 CG ASN A 32 -3.079 -4.386 8.584 1.00 0.00 C ATOM 434 OD1 ASN A 32 -3.888 -3.685 9.190 1.00 0.00 O ATOM 435 ND2 ASN A 32 -2.665 -5.562 9.027 1.00 0.00 N ATOM 0 H ASN A 32 -3.441 -3.451 5.032 1.00 0.00 H new ATOM 0 HA ASN A 32 -3.572 -2.151 7.606 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -2.786 -4.660 6.493 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -1.401 -3.993 7.335 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -3.019 -5.927 9.911 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -1.992 -6.103 8.484 1.00 0.00 H new ATOM 442 N LEU A 33 -0.974 -1.447 7.828 1.00 0.00 N ATOM 443 CA LEU A 33 0.218 -0.609 7.804 1.00 0.00 C ATOM 444 C LEU A 33 1.475 -1.454 7.634 1.00 0.00 C ATOM 445 O LEU A 33 2.555 -1.076 8.089 1.00 0.00 O ATOM 446 CB LEU A 33 0.311 0.233 9.076 1.00 0.00 C ATOM 447 CG LEU A 33 0.355 1.745 8.839 1.00 0.00 C ATOM 448 CD1 LEU A 33 -0.794 2.434 9.556 1.00 0.00 C ATOM 449 CD2 LEU A 33 1.689 2.317 9.290 1.00 0.00 C ATOM 0 H LEU A 33 -1.204 -1.838 8.742 1.00 0.00 H new ATOM 0 HA LEU A 33 0.140 0.062 6.949 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.544 0.003 9.711 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.205 -0.061 9.626 1.00 0.00 H new ATOM 0 HG LEU A 33 0.248 1.928 7.770 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.744 3.508 9.375 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.741 2.046 9.182 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.722 2.243 10.627 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.702 3.393 9.114 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.828 2.122 10.353 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.495 1.847 8.727 1.00 0.00 H new ATOM 461 N GLU A 34 1.328 -2.598 6.972 1.00 0.00 N ATOM 462 CA GLU A 34 2.455 -3.494 6.737 1.00 0.00 C ATOM 463 C GLU A 34 2.477 -3.999 5.302 1.00 0.00 C ATOM 464 O GLU A 34 3.539 -4.084 4.685 1.00 0.00 O ATOM 465 CB GLU A 34 2.415 -4.674 7.712 1.00 0.00 C ATOM 466 CG GLU A 34 2.328 -4.255 9.170 1.00 0.00 C ATOM 467 CD GLU A 34 3.690 -3.990 9.782 1.00 0.00 C ATOM 468 OE1 GLU A 34 4.402 -3.094 9.282 1.00 0.00 O ATOM 469 OE2 GLU A 34 4.044 -4.678 10.763 1.00 0.00 O ATOM 0 H GLU A 34 0.441 -2.926 6.590 1.00 0.00 H new ATOM 0 HA GLU A 34 3.369 -2.925 6.906 1.00 0.00 H new ATOM 0 HB2 GLU A 34 1.559 -5.304 7.472 1.00 0.00 H new ATOM 0 HB3 GLU A 34 3.308 -5.282 7.570 1.00 0.00 H new ATOM 0 HG2 GLU A 34 1.716 -3.356 9.250 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.823 -5.036 9.739 1.00 0.00 H new ATOM 476 N TRP A 35 1.309 -4.313 4.763 1.00 0.00 N ATOM 477 CA TRP A 35 1.225 -4.782 3.388 1.00 0.00 C ATOM 478 C TRP A 35 1.468 -3.614 2.451 1.00 0.00 C ATOM 479 O TRP A 35 2.056 -3.763 1.380 1.00 0.00 O ATOM 480 CB TRP A 35 -0.139 -5.394 3.089 1.00 0.00 C ATOM 481 CG TRP A 35 -0.649 -6.323 4.135 1.00 0.00 C ATOM 482 CD1 TRP A 35 -1.102 -6.018 5.379 1.00 0.00 C ATOM 483 CD2 TRP A 35 -0.766 -7.721 4.004 1.00 0.00 C ATOM 484 NE1 TRP A 35 -1.526 -7.149 6.019 1.00 0.00 N ATOM 485 CE2 TRP A 35 -1.312 -8.218 5.192 1.00 0.00 C ATOM 486 CE3 TRP A 35 -0.459 -8.591 2.980 1.00 0.00 C ATOM 487 CZ2 TRP A 35 -1.556 -9.568 5.380 1.00 0.00 C ATOM 488 CZ3 TRP A 35 -0.702 -9.939 3.166 1.00 0.00 C ATOM 489 CH2 TRP A 35 -1.245 -10.415 4.358 1.00 0.00 C ATOM 0 H TRP A 35 0.415 -4.253 5.250 1.00 0.00 H new ATOM 0 HA TRP A 35 1.981 -5.554 3.242 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -0.861 -4.589 2.955 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -0.081 -5.931 2.143 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -1.124 -5.024 5.802 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -1.933 -7.189 6.954 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -0.038 -8.228 2.054 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -1.978 -9.937 6.303 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -0.467 -10.635 2.374 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -1.423 -11.474 4.474 1.00 0.00 H new ATOM 500 N SER A 36 1.012 -2.441 2.880 1.00 0.00 N ATOM 501 CA SER A 36 1.173 -1.225 2.105 1.00 0.00 C ATOM 502 C SER A 36 2.639 -1.015 1.741 1.00 0.00 C ATOM 503 O SER A 36 2.952 -0.389 0.729 1.00 0.00 O ATOM 504 CB SER A 36 0.642 -0.026 2.893 1.00 0.00 C ATOM 505 OG SER A 36 0.720 -0.257 4.289 1.00 0.00 O ATOM 0 H SER A 36 0.525 -2.311 3.767 1.00 0.00 H new ATOM 0 HA SER A 36 0.600 -1.320 1.182 1.00 0.00 H new ATOM 0 HB2 SER A 36 1.216 0.865 2.636 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.393 0.169 2.611 1.00 0.00 H new ATOM 0 HG SER A 36 -0.174 -0.452 4.639 1.00 0.00 H new ATOM 511 N GLN A 37 3.538 -1.546 2.572 1.00 0.00 N ATOM 512 CA GLN A 37 4.970 -1.412 2.326 1.00 0.00 C ATOM 513 C GLN A 37 5.345 -2.022 0.977 1.00 0.00 C ATOM 514 O GLN A 37 6.016 -1.385 0.163 1.00 0.00 O ATOM 515 CB GLN A 37 5.772 -2.082 3.449 1.00 0.00 C ATOM 516 CG GLN A 37 7.256 -2.225 3.142 1.00 0.00 C ATOM 517 CD GLN A 37 8.134 -1.958 4.348 1.00 0.00 C ATOM 518 OE1 GLN A 37 7.645 -1.804 5.466 1.00 0.00 O ATOM 519 NE2 GLN A 37 9.442 -1.902 4.123 1.00 0.00 N ATOM 0 H GLN A 37 3.300 -2.069 3.415 1.00 0.00 H new ATOM 0 HA GLN A 37 5.214 -0.350 2.306 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.654 -1.501 4.364 1.00 0.00 H new ATOM 0 HB3 GLN A 37 5.354 -3.070 3.642 1.00 0.00 H new ATOM 0 HG2 GLN A 37 7.450 -3.232 2.773 1.00 0.00 H new ATOM 0 HG3 GLN A 37 7.525 -1.535 2.343 1.00 0.00 H new ATOM 0 HE21 GLN A 37 9.803 -2.036 3.179 1.00 0.00 H new ATOM 0 HE22 GLN A 37 10.085 -1.725 4.895 1.00 0.00 H new ATOM 528 N LYS A 38 4.915 -3.258 0.749 1.00 0.00 N ATOM 529 CA LYS A 38 5.210 -3.950 -0.501 1.00 0.00 C ATOM 530 C LYS A 38 4.786 -3.111 -1.699 1.00 0.00 C ATOM 531 O LYS A 38 5.505 -3.021 -2.693 1.00 0.00 O ATOM 532 CB LYS A 38 4.509 -5.309 -0.537 1.00 0.00 C ATOM 533 CG LYS A 38 4.836 -6.129 -1.774 1.00 0.00 C ATOM 534 CD LYS A 38 3.576 -6.643 -2.450 1.00 0.00 C ATOM 535 CE LYS A 38 3.315 -8.101 -2.108 1.00 0.00 C ATOM 536 NZ LYS A 38 2.510 -8.782 -3.159 1.00 0.00 N ATOM 0 H LYS A 38 4.362 -3.801 1.412 1.00 0.00 H new ATOM 0 HA LYS A 38 6.287 -4.107 -0.554 1.00 0.00 H new ATOM 0 HB2 LYS A 38 4.790 -5.877 0.350 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.431 -5.154 -0.488 1.00 0.00 H new ATOM 0 HG2 LYS A 38 5.404 -5.519 -2.476 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.471 -6.971 -1.497 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.724 -6.038 -2.141 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.671 -6.533 -3.530 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.265 -8.621 -1.985 1.00 0.00 H new ATOM 0 HE3 LYS A 38 2.792 -8.162 -1.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.354 -9.774 -2.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.593 -8.302 -3.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 3.020 -8.746 -4.065 1.00 0.00 H new ATOM 550 N CYS A 39 3.616 -2.494 -1.595 1.00 0.00 N ATOM 551 CA CYS A 39 3.100 -1.657 -2.668 1.00 0.00 C ATOM 552 C CYS A 39 3.991 -0.438 -2.868 1.00 0.00 C ATOM 553 O CYS A 39 4.155 0.050 -3.987 1.00 0.00 O ATOM 554 CB CYS A 39 1.670 -1.214 -2.358 1.00 0.00 C ATOM 555 SG CYS A 39 0.460 -2.558 -2.383 1.00 0.00 S ATOM 0 H CYS A 39 3.008 -2.558 -0.779 1.00 0.00 H new ATOM 0 HA CYS A 39 3.095 -2.242 -3.587 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.652 -0.741 -1.376 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.371 -0.456 -3.082 1.00 0.00 H new ATOM 0 HG CYS A 39 -0.103 -2.657 -1.215 1.00 0.00 H new ATOM 561 N LEU A 40 4.567 0.049 -1.773 1.00 0.00 N ATOM 562 CA LEU A 40 5.446 1.211 -1.823 1.00 0.00 C ATOM 563 C LEU A 40 6.906 0.813 -1.924 1.00 0.00 C ATOM 564 O LEU A 40 7.792 1.635 -1.733 1.00 0.00 O ATOM 565 CB LEU A 40 5.257 2.067 -0.588 1.00 0.00 C ATOM 566 CG LEU A 40 3.887 2.709 -0.467 1.00 0.00 C ATOM 567 CD1 LEU A 40 3.339 2.512 0.921 1.00 0.00 C ATOM 568 CD2 LEU A 40 3.987 4.177 -0.800 1.00 0.00 C ATOM 0 H LEU A 40 4.440 -0.344 -0.840 1.00 0.00 H new ATOM 0 HA LEU A 40 5.178 1.775 -2.716 1.00 0.00 H new ATOM 0 HB2 LEU A 40 5.435 1.452 0.295 1.00 0.00 H new ATOM 0 HB3 LEU A 40 6.013 2.852 -0.587 1.00 0.00 H new ATOM 0 HG LEU A 40 3.203 2.235 -1.170 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.356 2.977 0.994 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.252 1.446 1.130 1.00 0.00 H new ATOM 0 HD13 LEU A 40 4.012 2.970 1.646 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.003 4.638 -0.713 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.677 4.661 -0.108 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.354 4.295 -1.820 1.00 0.00 H new ATOM 580 N GLN A 41 7.160 -0.443 -2.217 1.00 0.00 N ATOM 581 CA GLN A 41 8.529 -0.916 -2.341 1.00 0.00 C ATOM 582 C GLN A 41 8.807 -1.366 -3.774 1.00 0.00 C ATOM 583 O GLN A 41 9.949 -1.335 -4.234 1.00 0.00 O ATOM 584 CB GLN A 41 8.802 -2.050 -1.351 1.00 0.00 C ATOM 585 CG GLN A 41 8.951 -1.575 0.086 1.00 0.00 C ATOM 586 CD GLN A 41 10.381 -1.663 0.582 1.00 0.00 C ATOM 587 OE1 GLN A 41 11.182 -0.753 0.366 1.00 0.00 O ATOM 588 NE2 GLN A 41 10.710 -2.762 1.251 1.00 0.00 N ATOM 0 H GLN A 41 6.446 -1.154 -2.374 1.00 0.00 H new ATOM 0 HA GLN A 41 9.203 -0.093 -2.103 1.00 0.00 H new ATOM 0 HB2 GLN A 41 7.988 -2.773 -1.404 1.00 0.00 H new ATOM 0 HB3 GLN A 41 9.711 -2.572 -1.649 1.00 0.00 H new ATOM 0 HG2 GLN A 41 8.607 -0.544 0.162 1.00 0.00 H new ATOM 0 HG3 GLN A 41 8.309 -2.174 0.732 1.00 0.00 H new ATOM 0 HE21 GLN A 41 10.014 -3.491 1.407 1.00 0.00 H new ATOM 0 HE22 GLN A 41 11.658 -2.877 1.609 1.00 0.00 H new ATOM 597 N ASP A 42 7.750 -1.756 -4.485 1.00 0.00 N ATOM 598 CA ASP A 42 7.872 -2.179 -5.872 1.00 0.00 C ATOM 599 C ASP A 42 7.844 -0.959 -6.786 1.00 0.00 C ATOM 600 O ASP A 42 8.451 -0.953 -7.856 1.00 0.00 O ATOM 601 CB ASP A 42 6.736 -3.136 -6.241 1.00 0.00 C ATOM 602 CG ASP A 42 7.135 -4.592 -6.093 1.00 0.00 C ATOM 603 OD1 ASP A 42 7.768 -5.132 -7.025 1.00 0.00 O ATOM 604 OD2 ASP A 42 6.815 -5.191 -5.046 1.00 0.00 O ATOM 0 H ASP A 42 6.799 -1.786 -4.119 1.00 0.00 H new ATOM 0 HA ASP A 42 8.820 -2.702 -5.998 1.00 0.00 H new ATOM 0 HB2 ASP A 42 5.873 -2.932 -5.607 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.427 -2.950 -7.270 1.00 0.00 H new ATOM 609 N ASN A 43 7.139 0.076 -6.339 1.00 0.00 N ATOM 610 CA ASN A 43 7.029 1.320 -7.091 1.00 0.00 C ATOM 611 C ASN A 43 8.063 2.342 -6.615 1.00 0.00 C ATOM 612 O ASN A 43 8.287 3.357 -7.273 1.00 0.00 O ATOM 613 CB ASN A 43 5.619 1.896 -6.956 1.00 0.00 C ATOM 614 CG ASN A 43 4.562 0.980 -7.543 1.00 0.00 C ATOM 615 OD1 ASN A 43 3.931 1.307 -8.549 1.00 0.00 O ATOM 616 ND2 ASN A 43 4.364 -0.175 -6.918 1.00 0.00 N ATOM 0 H ASN A 43 6.633 0.076 -5.454 1.00 0.00 H new ATOM 0 HA ASN A 43 7.225 1.101 -8.141 1.00 0.00 H new ATOM 0 HB2 ASN A 43 5.400 2.071 -5.903 1.00 0.00 H new ATOM 0 HB3 ASN A 43 5.575 2.864 -7.456 1.00 0.00 H new ATOM 0 HD21 ASN A 43 3.667 -0.832 -7.269 1.00 0.00 H new ATOM 0 HD22 ASN A 43 4.909 -0.406 -6.087 1.00 0.00 H new ATOM 623 N ASN A 44 8.699 2.058 -5.469 1.00 0.00 N ATOM 624 CA ASN A 44 9.725 2.931 -4.894 1.00 0.00 C ATOM 625 C ASN A 44 9.126 4.032 -4.024 1.00 0.00 C ATOM 626 O ASN A 44 9.688 5.123 -3.928 1.00 0.00 O ATOM 627 CB ASN A 44 10.605 3.554 -5.984 1.00 0.00 C ATOM 628 CG ASN A 44 11.892 4.131 -5.427 1.00 0.00 C ATOM 629 OD1 ASN A 44 12.540 3.526 -4.574 1.00 0.00 O ATOM 630 ND2 ASN A 44 12.270 5.310 -5.909 1.00 0.00 N ATOM 0 H ASN A 44 8.515 1.219 -4.919 1.00 0.00 H new ATOM 0 HA ASN A 44 10.344 2.297 -4.259 1.00 0.00 H new ATOM 0 HB2 ASN A 44 10.843 2.798 -6.732 1.00 0.00 H new ATOM 0 HB3 ASN A 44 10.047 4.341 -6.492 1.00 0.00 H new ATOM 0 HD21 ASN A 44 13.128 5.748 -5.572 1.00 0.00 H new ATOM 0 HD22 ASN A 44 11.703 5.778 -6.616 1.00 0.00 H new ATOM 637 N TRP A 45 8.007 3.745 -3.362 1.00 0.00 N ATOM 638 CA TRP A 45 7.389 4.722 -2.484 1.00 0.00 C ATOM 639 C TRP A 45 6.913 5.955 -3.238 1.00 0.00 C ATOM 640 O TRP A 45 7.110 7.082 -2.790 1.00 0.00 O ATOM 641 CB TRP A 45 8.374 5.100 -1.377 1.00 0.00 C ATOM 642 CG TRP A 45 8.789 3.897 -0.600 1.00 0.00 C ATOM 643 CD1 TRP A 45 9.831 3.061 -0.878 1.00 0.00 C ATOM 644 CD2 TRP A 45 8.141 3.361 0.559 1.00 0.00 C ATOM 645 NE1 TRP A 45 9.855 2.034 0.025 1.00 0.00 N ATOM 646 CE2 TRP A 45 8.835 2.204 0.917 1.00 0.00 C ATOM 647 CE3 TRP A 45 7.041 3.742 1.332 1.00 0.00 C ATOM 648 CZ2 TRP A 45 8.465 1.432 1.996 1.00 0.00 C ATOM 649 CZ3 TRP A 45 6.673 2.972 2.403 1.00 0.00 C ATOM 650 CH2 TRP A 45 7.382 1.829 2.728 1.00 0.00 C ATOM 0 H TRP A 45 7.518 2.852 -3.419 1.00 0.00 H new ATOM 0 HA TRP A 45 6.501 4.271 -2.042 1.00 0.00 H new ATOM 0 HB2 TRP A 45 9.252 5.577 -1.813 1.00 0.00 H new ATOM 0 HB3 TRP A 45 7.914 5.829 -0.709 1.00 0.00 H new ATOM 0 HD1 TRP A 45 10.532 3.191 -1.689 1.00 0.00 H new ATOM 0 HE1 TRP A 45 10.526 1.266 0.031 1.00 0.00 H new ATOM 0 HE3 TRP A 45 6.486 4.636 1.087 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 9.015 0.539 2.256 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 5.820 3.260 3.000 1.00 0.00 H new ATOM 0 HH2 TRP A 45 7.073 1.239 3.578 1.00 0.00 H new ATOM 661 N ASP A 46 6.243 5.734 -4.364 1.00 0.00 N ATOM 662 CA ASP A 46 5.694 6.839 -5.136 1.00 0.00 C ATOM 663 C ASP A 46 4.496 7.380 -4.384 1.00 0.00 C ATOM 664 O ASP A 46 4.266 8.587 -4.316 1.00 0.00 O ATOM 665 CB ASP A 46 5.289 6.382 -6.539 1.00 0.00 C ATOM 666 CG ASP A 46 4.713 7.511 -7.371 1.00 0.00 C ATOM 667 OD1 ASP A 46 4.349 8.553 -6.786 1.00 0.00 O ATOM 668 OD2 ASP A 46 4.625 7.353 -8.606 1.00 0.00 O ATOM 0 H ASP A 46 6.069 4.809 -4.758 1.00 0.00 H new ATOM 0 HA ASP A 46 6.448 7.617 -5.258 1.00 0.00 H new ATOM 0 HB2 ASP A 46 6.159 5.966 -7.048 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.554 5.581 -6.459 1.00 0.00 H new ATOM 673 N TYR A 47 3.764 6.449 -3.786 1.00 0.00 N ATOM 674 CA TYR A 47 2.595 6.743 -2.973 1.00 0.00 C ATOM 675 C TYR A 47 1.316 6.826 -3.790 1.00 0.00 C ATOM 676 O TYR A 47 0.222 6.634 -3.259 1.00 0.00 O ATOM 677 CB TYR A 47 2.764 8.033 -2.179 1.00 0.00 C ATOM 678 CG TYR A 47 1.726 8.167 -1.104 1.00 0.00 C ATOM 679 CD1 TYR A 47 0.493 8.727 -1.395 1.00 0.00 C ATOM 680 CD2 TYR A 47 1.963 7.714 0.191 1.00 0.00 C ATOM 681 CE1 TYR A 47 -0.481 8.844 -0.430 1.00 0.00 C ATOM 682 CE2 TYR A 47 0.991 7.826 1.164 1.00 0.00 C ATOM 683 CZ TYR A 47 -0.230 8.394 0.847 1.00 0.00 C ATOM 684 OH TYR A 47 -1.203 8.512 1.808 1.00 0.00 O ATOM 0 H TYR A 47 3.971 5.453 -3.854 1.00 0.00 H new ATOM 0 HA TYR A 47 2.507 5.905 -2.282 1.00 0.00 H new ATOM 0 HB2 TYR A 47 3.757 8.056 -1.730 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.700 8.886 -2.854 1.00 0.00 H new ATOM 0 HD1 TYR A 47 0.293 9.078 -2.397 1.00 0.00 H new ATOM 0 HD2 TYR A 47 2.917 7.271 0.436 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.436 9.286 -0.673 1.00 0.00 H new ATOM 0 HE2 TYR A 47 1.182 7.473 2.166 1.00 0.00 H new ATOM 0 HH TYR A 47 -1.821 7.754 1.742 1.00 0.00 H new ATOM 694 N THR A 48 1.445 7.118 -5.069 1.00 0.00 N ATOM 695 CA THR A 48 0.278 7.230 -5.926 1.00 0.00 C ATOM 696 C THR A 48 0.223 6.077 -6.919 1.00 0.00 C ATOM 697 O THR A 48 -0.804 5.418 -7.061 1.00 0.00 O ATOM 698 CB THR A 48 0.289 8.564 -6.673 1.00 0.00 C ATOM 699 OG1 THR A 48 0.517 9.638 -5.778 1.00 0.00 O ATOM 700 CG2 THR A 48 -1.001 8.847 -7.411 1.00 0.00 C ATOM 0 H THR A 48 2.337 7.281 -5.536 1.00 0.00 H new ATOM 0 HA THR A 48 -0.610 7.186 -5.295 1.00 0.00 H new ATOM 0 HB THR A 48 1.095 8.480 -7.402 1.00 0.00 H new ATOM 0 HG1 THR A 48 0.522 10.483 -6.275 1.00 0.00 H new ATOM 0 HG21 THR A 48 -0.926 9.808 -7.919 1.00 0.00 H new ATOM 0 HG22 THR A 48 -1.180 8.061 -8.145 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.828 8.875 -6.701 1.00 0.00 H new ATOM 708 N ARG A 49 1.338 5.839 -7.601 1.00 0.00 N ATOM 709 CA ARG A 49 1.413 4.763 -8.580 1.00 0.00 C ATOM 710 C ARG A 49 1.353 3.404 -7.899 1.00 0.00 C ATOM 711 O ARG A 49 0.872 2.431 -8.481 1.00 0.00 O ATOM 712 CB ARG A 49 2.695 4.882 -9.407 1.00 0.00 C ATOM 713 CG ARG A 49 2.561 4.339 -10.820 1.00 0.00 C ATOM 714 CD ARG A 49 2.093 2.893 -10.819 1.00 0.00 C ATOM 715 NE ARG A 49 2.349 2.234 -12.096 1.00 0.00 N ATOM 716 CZ ARG A 49 3.564 1.914 -12.529 1.00 0.00 C ATOM 717 NH1 ARG A 49 4.628 2.193 -11.788 1.00 0.00 N ATOM 718 NH2 ARG A 49 3.717 1.315 -13.701 1.00 0.00 N ATOM 0 H ARG A 49 2.199 6.375 -7.494 1.00 0.00 H new ATOM 0 HA ARG A 49 0.555 4.851 -9.246 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.990 5.930 -9.456 1.00 0.00 H new ATOM 0 HB3 ARG A 49 3.497 4.349 -8.897 1.00 0.00 H new ATOM 0 HG2 ARG A 49 1.854 4.951 -11.381 1.00 0.00 H new ATOM 0 HG3 ARG A 49 3.521 4.412 -11.331 1.00 0.00 H new ATOM 0 HD2 ARG A 49 2.600 2.349 -10.022 1.00 0.00 H new ATOM 0 HD3 ARG A 49 1.026 2.858 -10.600 1.00 0.00 H new ATOM 0 HE ARG A 49 1.551 2.006 -12.689 1.00 0.00 H new ATOM 0 HH11 ARG A 49 4.514 2.654 -10.885 1.00 0.00 H new ATOM 0 HH12 ARG A 49 5.560 1.947 -12.121 1.00 0.00 H new ATOM 0 HH21 ARG A 49 2.901 1.098 -14.273 1.00 0.00 H new ATOM 0 HH22 ARG A 49 4.651 1.071 -14.031 1.00 0.00 H new ATOM 732 N SER A 50 1.828 3.340 -6.661 1.00 0.00 N ATOM 733 CA SER A 50 1.804 2.095 -5.913 1.00 0.00 C ATOM 734 C SER A 50 0.379 1.773 -5.510 1.00 0.00 C ATOM 735 O SER A 50 -0.220 0.830 -6.024 1.00 0.00 O ATOM 736 CB SER A 50 2.698 2.187 -4.676 1.00 0.00 C ATOM 737 OG SER A 50 2.656 3.485 -4.111 1.00 0.00 O ATOM 0 H SER A 50 2.231 4.131 -6.159 1.00 0.00 H new ATOM 0 HA SER A 50 2.188 1.296 -6.548 1.00 0.00 H new ATOM 0 HB2 SER A 50 2.376 1.454 -3.936 1.00 0.00 H new ATOM 0 HB3 SER A 50 3.724 1.938 -4.946 1.00 0.00 H new ATOM 0 HG SER A 50 2.956 3.446 -3.179 1.00 0.00 H new ATOM 743 N ALA A 51 -0.170 2.568 -4.601 1.00 0.00 N ATOM 744 CA ALA A 51 -1.538 2.360 -4.160 1.00 0.00 C ATOM 745 C ALA A 51 -2.488 2.317 -5.351 1.00 0.00 C ATOM 746 O ALA A 51 -3.572 1.746 -5.262 1.00 0.00 O ATOM 747 CB ALA A 51 -1.961 3.425 -3.167 1.00 0.00 C ATOM 0 H ALA A 51 0.307 3.354 -4.160 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.585 1.396 -3.653 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -2.989 3.243 -2.855 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -1.306 3.391 -2.296 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -1.892 4.407 -3.635 1.00 0.00 H new ATOM 753 N GLN A 52 -2.073 2.910 -6.473 1.00 0.00 N ATOM 754 CA GLN A 52 -2.897 2.915 -7.677 1.00 0.00 C ATOM 755 C GLN A 52 -3.073 1.494 -8.200 1.00 0.00 C ATOM 756 O GLN A 52 -4.189 1.056 -8.470 1.00 0.00 O ATOM 757 CB GLN A 52 -2.274 3.808 -8.755 1.00 0.00 C ATOM 758 CG GLN A 52 -2.919 3.663 -10.126 1.00 0.00 C ATOM 759 CD GLN A 52 -3.187 5.000 -10.788 1.00 0.00 C ATOM 760 OE1 GLN A 52 -3.977 5.804 -10.293 1.00 0.00 O ATOM 761 NE2 GLN A 52 -2.528 5.245 -11.916 1.00 0.00 N ATOM 0 H GLN A 52 -1.178 3.389 -6.570 1.00 0.00 H new ATOM 0 HA GLN A 52 -3.877 3.319 -7.423 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -2.348 4.848 -8.438 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -1.213 3.574 -8.837 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -2.270 3.068 -10.768 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -3.857 3.117 -10.026 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -1.882 4.550 -12.291 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -2.668 6.128 -12.407 1.00 0.00 H new ATOM 770 N ALA A 53 -1.964 0.771 -8.326 1.00 0.00 N ATOM 771 CA ALA A 53 -2.009 -0.607 -8.798 1.00 0.00 C ATOM 772 C ALA A 53 -2.626 -1.511 -7.738 1.00 0.00 C ATOM 773 O ALA A 53 -3.171 -2.571 -8.044 1.00 0.00 O ATOM 774 CB ALA A 53 -0.613 -1.089 -9.155 1.00 0.00 C ATOM 0 H ALA A 53 -1.029 1.115 -8.109 1.00 0.00 H new ATOM 0 HA ALA A 53 -2.630 -0.647 -9.693 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -0.663 -2.120 -9.506 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -0.200 -0.457 -9.942 1.00 0.00 H new ATOM 0 HB3 ALA A 53 0.027 -1.036 -8.274 1.00 0.00 H new ATOM 780 N PHE A 54 -2.536 -1.073 -6.489 1.00 0.00 N ATOM 781 CA PHE A 54 -3.077 -1.812 -5.365 1.00 0.00 C ATOM 782 C PHE A 54 -4.603 -1.746 -5.382 1.00 0.00 C ATOM 783 O PHE A 54 -5.275 -2.647 -4.882 1.00 0.00 O ATOM 784 CB PHE A 54 -2.468 -1.233 -4.074 1.00 0.00 C ATOM 785 CG PHE A 54 -3.368 -1.144 -2.871 1.00 0.00 C ATOM 786 CD1 PHE A 54 -4.494 -0.326 -2.864 1.00 0.00 C ATOM 787 CD2 PHE A 54 -3.057 -1.858 -1.731 1.00 0.00 C ATOM 788 CE1 PHE A 54 -5.285 -0.228 -1.733 1.00 0.00 C ATOM 789 CE2 PHE A 54 -3.844 -1.770 -0.608 1.00 0.00 C ATOM 790 CZ PHE A 54 -4.956 -0.952 -0.608 1.00 0.00 C ATOM 0 H PHE A 54 -2.085 -0.195 -6.231 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.815 -2.868 -5.424 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -1.604 -1.841 -3.806 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -2.098 -0.232 -4.294 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -4.752 0.237 -3.749 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -2.184 -2.494 -1.722 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -6.155 0.412 -1.732 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -3.593 -2.340 0.274 1.00 0.00 H new ATOM 0 HZ PHE A 54 -5.570 -0.879 0.277 1.00 0.00 H new ATOM 800 N THR A 55 -5.143 -0.677 -5.967 1.00 0.00 N ATOM 801 CA THR A 55 -6.588 -0.506 -6.049 1.00 0.00 C ATOM 802 C THR A 55 -7.216 -1.616 -6.884 1.00 0.00 C ATOM 803 O THR A 55 -8.339 -2.045 -6.623 1.00 0.00 O ATOM 804 CB THR A 55 -6.945 0.854 -6.653 1.00 0.00 C ATOM 805 OG1 THR A 55 -6.857 0.821 -8.068 1.00 0.00 O ATOM 806 CG2 THR A 55 -6.064 1.981 -6.165 1.00 0.00 C ATOM 0 H THR A 55 -4.602 0.078 -6.388 1.00 0.00 H new ATOM 0 HA THR A 55 -6.984 -0.555 -5.035 1.00 0.00 H new ATOM 0 HB THR A 55 -7.967 1.048 -6.327 1.00 0.00 H new ATOM 0 HG1 THR A 55 -5.918 0.740 -8.336 1.00 0.00 H new ATOM 0 HG21 THR A 55 -6.374 2.915 -6.634 1.00 0.00 H new ATOM 0 HG22 THR A 55 -6.155 2.071 -5.083 1.00 0.00 H new ATOM 0 HG23 THR A 55 -5.027 1.771 -6.426 1.00 0.00 H new ATOM 814 N HIS A 56 -6.482 -2.076 -7.894 1.00 0.00 N ATOM 815 CA HIS A 56 -6.967 -3.137 -8.768 1.00 0.00 C ATOM 816 C HIS A 56 -7.263 -4.404 -7.972 1.00 0.00 C ATOM 817 O HIS A 56 -8.102 -5.215 -8.363 1.00 0.00 O ATOM 818 CB HIS A 56 -5.933 -3.439 -9.852 1.00 0.00 C ATOM 819 CG HIS A 56 -6.463 -4.289 -10.965 1.00 0.00 C ATOM 820 ND1 HIS A 56 -5.667 -4.917 -11.898 1.00 0.00 N ATOM 821 CD2 HIS A 56 -7.741 -4.612 -11.287 1.00 0.00 C ATOM 822 CE1 HIS A 56 -6.468 -5.585 -12.738 1.00 0.00 C ATOM 823 NE2 HIS A 56 -7.736 -5.433 -12.411 1.00 0.00 N ATOM 0 H HIS A 56 -5.551 -1.730 -8.126 1.00 0.00 H new ATOM 0 HA HIS A 56 -7.891 -2.796 -9.235 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -5.568 -2.499 -10.266 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -5.079 -3.941 -9.398 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -8.622 -4.284 -10.756 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -6.120 -6.172 -13.575 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -8.546 -5.834 -12.884 1.00 0.00 H new ATOM 831 N LEU A 57 -6.561 -4.565 -6.858 1.00 0.00 N ATOM 832 CA LEU A 57 -6.736 -5.734 -6.002 1.00 0.00 C ATOM 833 C LEU A 57 -7.904 -5.545 -5.042 1.00 0.00 C ATOM 834 O LEU A 57 -8.495 -6.517 -4.570 1.00 0.00 O ATOM 835 CB LEU A 57 -5.454 -6.010 -5.216 1.00 0.00 C ATOM 836 CG LEU A 57 -4.221 -6.279 -6.076 1.00 0.00 C ATOM 837 CD1 LEU A 57 -3.747 -4.996 -6.735 1.00 0.00 C ATOM 838 CD2 LEU A 57 -3.107 -6.894 -5.242 1.00 0.00 C ATOM 0 H LEU A 57 -5.863 -3.900 -6.524 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.956 -6.588 -6.642 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -5.250 -5.156 -4.570 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -5.621 -6.869 -4.566 1.00 0.00 H new ATOM 0 HG LEU A 57 -4.494 -6.990 -6.856 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -2.868 -5.203 -7.345 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.541 -4.597 -7.367 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.492 -4.265 -5.967 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.238 -7.078 -5.874 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -2.833 -6.210 -4.439 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -3.450 -7.836 -4.815 1.00 0.00 H new ATOM 850 N LYS A 58 -8.241 -4.291 -4.760 1.00 0.00 N ATOM 851 CA LYS A 58 -9.350 -3.992 -3.857 1.00 0.00 C ATOM 852 C LYS A 58 -10.674 -3.960 -4.616 1.00 0.00 C ATOM 853 O LYS A 58 -11.743 -4.091 -4.021 1.00 0.00 O ATOM 854 CB LYS A 58 -9.124 -2.668 -3.113 1.00 0.00 C ATOM 855 CG LYS A 58 -7.664 -2.364 -2.807 1.00 0.00 C ATOM 856 CD LYS A 58 -7.190 -3.096 -1.563 1.00 0.00 C ATOM 857 CE LYS A 58 -7.393 -4.602 -1.671 1.00 0.00 C ATOM 858 NZ LYS A 58 -8.653 -5.043 -1.008 1.00 0.00 N ATOM 0 H LYS A 58 -7.768 -3.471 -5.139 1.00 0.00 H new ATOM 0 HA LYS A 58 -9.396 -4.790 -3.116 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -9.535 -1.854 -3.710 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -9.682 -2.690 -2.177 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -7.046 -2.652 -3.657 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -7.536 -1.290 -2.669 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -6.133 -2.884 -1.399 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -7.729 -2.719 -0.694 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -7.416 -4.891 -2.722 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -6.545 -5.116 -1.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -9.050 -5.855 -1.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -8.450 -5.320 -0.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -9.339 -4.262 -1.012 1.00 0.00 H new ATOM 872 N ALA A 59 -10.596 -3.806 -5.937 1.00 0.00 N ATOM 873 CA ALA A 59 -11.789 -3.783 -6.772 1.00 0.00 C ATOM 874 C ALA A 59 -12.195 -5.203 -7.152 1.00 0.00 C ATOM 875 O ALA A 59 -13.368 -5.481 -7.402 1.00 0.00 O ATOM 876 CB ALA A 59 -11.548 -2.945 -8.018 1.00 0.00 C ATOM 0 H ALA A 59 -9.720 -3.696 -6.448 1.00 0.00 H new ATOM 0 HA ALA A 59 -12.603 -3.330 -6.206 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -12.449 -2.938 -8.632 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -11.299 -1.924 -7.727 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -10.723 -3.371 -8.589 1.00 0.00 H new ATOM 882 N LYS A 60 -11.212 -6.100 -7.187 1.00 0.00 N ATOM 883 CA LYS A 60 -11.454 -7.497 -7.527 1.00 0.00 C ATOM 884 C LYS A 60 -11.241 -8.389 -6.307 1.00 0.00 C ATOM 885 O LYS A 60 -12.170 -9.045 -5.837 1.00 0.00 O ATOM 886 CB LYS A 60 -10.530 -7.936 -8.665 1.00 0.00 C ATOM 887 CG LYS A 60 -10.778 -7.197 -9.969 1.00 0.00 C ATOM 888 CD LYS A 60 -11.484 -8.080 -10.984 1.00 0.00 C ATOM 889 CE LYS A 60 -12.424 -7.273 -11.867 1.00 0.00 C ATOM 890 NZ LYS A 60 -13.080 -8.122 -12.899 1.00 0.00 N ATOM 0 H LYS A 60 -10.237 -5.881 -6.983 1.00 0.00 H new ATOM 0 HA LYS A 60 -12.489 -7.596 -7.856 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -9.495 -7.782 -8.361 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -10.657 -9.005 -8.833 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -11.380 -6.309 -9.776 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.829 -6.855 -10.381 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.744 -8.586 -11.605 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -12.047 -8.855 -10.464 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -13.186 -6.799 -11.248 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -11.867 -6.473 -12.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.712 -7.536 -13.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -12.354 -8.554 -13.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -13.632 -8.870 -12.433 1.00 0.00 H new ATOM 904 N GLY A 61 -10.013 -8.402 -5.795 1.00 0.00 N ATOM 905 CA GLY A 61 -9.706 -9.211 -4.629 1.00 0.00 C ATOM 906 C GLY A 61 -8.452 -10.047 -4.798 1.00 0.00 C ATOM 907 O GLY A 61 -8.520 -11.202 -5.219 1.00 0.00 O ATOM 0 H GLY A 61 -9.227 -7.868 -6.166 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -9.587 -8.559 -3.763 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -10.549 -9.869 -4.419 1.00 0.00 H new ATOM 911 N GLU A 62 -7.302 -9.467 -4.461 1.00 0.00 N ATOM 912 CA GLU A 62 -6.029 -10.173 -4.571 1.00 0.00 C ATOM 913 C GLU A 62 -5.278 -10.144 -3.243 1.00 0.00 C ATOM 914 O GLU A 62 -4.702 -11.146 -2.819 1.00 0.00 O ATOM 915 CB GLU A 62 -5.168 -9.556 -5.676 1.00 0.00 C ATOM 916 CG GLU A 62 -3.761 -10.125 -5.742 1.00 0.00 C ATOM 917 CD GLU A 62 -3.109 -9.913 -7.095 1.00 0.00 C ATOM 918 OE1 GLU A 62 -2.686 -8.773 -7.377 1.00 0.00 O ATOM 919 OE2 GLU A 62 -3.022 -10.888 -7.871 1.00 0.00 O ATOM 0 H GLU A 62 -7.226 -8.512 -4.110 1.00 0.00 H new ATOM 0 HA GLU A 62 -6.238 -11.211 -4.828 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -5.659 -9.712 -6.637 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -5.108 -8.479 -5.519 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -3.148 -9.659 -4.970 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -3.794 -11.192 -5.522 1.00 0.00 H new ATOM 926 N ILE A 63 -5.294 -8.987 -2.589 1.00 0.00 N ATOM 927 CA ILE A 63 -4.629 -8.812 -1.312 1.00 0.00 C ATOM 928 C ILE A 63 -5.408 -9.507 -0.199 1.00 0.00 C ATOM 929 O ILE A 63 -6.628 -9.364 -0.101 1.00 0.00 O ATOM 930 CB ILE A 63 -4.481 -7.304 -0.972 1.00 0.00 C ATOM 931 CG1 ILE A 63 -3.438 -6.657 -1.883 1.00 0.00 C ATOM 932 CG2 ILE A 63 -4.113 -7.083 0.495 1.00 0.00 C ATOM 933 CD1 ILE A 63 -3.645 -5.171 -2.072 1.00 0.00 C ATOM 0 H ILE A 63 -5.767 -8.151 -2.931 1.00 0.00 H new ATOM 0 HA ILE A 63 -3.638 -9.260 -1.389 1.00 0.00 H new ATOM 0 HB ILE A 63 -5.449 -6.832 -1.141 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -2.446 -6.828 -1.466 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -3.463 -7.147 -2.857 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -4.019 -6.015 0.690 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -4.892 -7.501 1.133 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -3.165 -7.575 0.710 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -2.870 -4.776 -2.729 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -4.624 -4.994 -2.518 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -3.591 -4.670 -1.105 1.00 0.00 H new ATOM 945 N PRO A 64 -4.710 -10.241 0.677 1.00 0.00 N ATOM 946 CA PRO A 64 -5.341 -10.919 1.806 1.00 0.00 C ATOM 947 C PRO A 64 -6.116 -9.934 2.672 1.00 0.00 C ATOM 948 O PRO A 64 -5.657 -8.820 2.925 1.00 0.00 O ATOM 949 CB PRO A 64 -4.155 -11.494 2.582 1.00 0.00 C ATOM 950 CG PRO A 64 -3.074 -11.619 1.573 1.00 0.00 C ATOM 951 CD PRO A 64 -3.253 -10.441 0.662 1.00 0.00 C ATOM 0 HA PRO A 64 -6.061 -11.676 1.494 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -3.860 -10.837 3.400 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -4.400 -12.460 3.022 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -2.091 -11.607 2.044 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -3.153 -12.558 1.024 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -2.720 -9.563 1.026 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -2.882 -10.646 -0.342 1.00 0.00 H new ATOM 959 N GLU A 65 -7.293 -10.344 3.112 1.00 0.00 N ATOM 960 CA GLU A 65 -8.142 -9.499 3.941 1.00 0.00 C ATOM 961 C GLU A 65 -7.463 -9.156 5.261 1.00 0.00 C ATOM 962 O GLU A 65 -7.731 -8.113 5.856 1.00 0.00 O ATOM 963 CB GLU A 65 -9.461 -10.202 4.193 1.00 0.00 C ATOM 964 CG GLU A 65 -10.366 -9.481 5.178 1.00 0.00 C ATOM 965 CD GLU A 65 -11.834 -9.608 4.819 1.00 0.00 C ATOM 966 OE1 GLU A 65 -12.157 -10.401 3.911 1.00 0.00 O ATOM 967 OE2 GLU A 65 -12.661 -8.913 5.447 1.00 0.00 O ATOM 0 H GLU A 65 -7.686 -11.263 2.908 1.00 0.00 H new ATOM 0 HA GLU A 65 -8.323 -8.564 3.411 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -9.988 -10.314 3.246 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -9.260 -11.206 4.567 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -10.204 -9.884 6.178 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -10.094 -8.426 5.212 1.00 0.00 H new ATOM 974 N VAL A 66 -6.567 -10.031 5.706 1.00 0.00 N ATOM 975 CA VAL A 66 -5.821 -9.809 6.950 1.00 0.00 C ATOM 976 C VAL A 66 -5.309 -8.365 6.998 1.00 0.00 C ATOM 977 O VAL A 66 -5.167 -7.774 8.068 1.00 0.00 O ATOM 978 CB VAL A 66 -4.641 -10.819 7.071 1.00 0.00 C ATOM 979 CG1 VAL A 66 -4.024 -11.073 5.714 1.00 0.00 C ATOM 980 CG2 VAL A 66 -3.558 -10.352 8.037 1.00 0.00 C ATOM 0 H VAL A 66 -6.336 -10.902 5.227 1.00 0.00 H new ATOM 0 HA VAL A 66 -6.489 -9.972 7.796 1.00 0.00 H new ATOM 0 HB VAL A 66 -5.064 -11.741 7.471 1.00 0.00 H new ATOM 0 HG11 VAL A 66 -3.201 -11.781 5.815 1.00 0.00 H new ATOM 0 HG12 VAL A 66 -4.777 -11.486 5.043 1.00 0.00 H new ATOM 0 HG13 VAL A 66 -3.648 -10.136 5.304 1.00 0.00 H new ATOM 0 HG21 VAL A 66 -2.763 -11.096 8.080 1.00 0.00 H new ATOM 0 HG22 VAL A 66 -3.148 -9.402 7.693 1.00 0.00 H new ATOM 0 HG23 VAL A 66 -3.988 -10.223 9.030 1.00 0.00 H new ATOM 990 N ALA A 67 -5.051 -7.811 5.818 1.00 0.00 N ATOM 991 CA ALA A 67 -4.576 -6.442 5.689 1.00 0.00 C ATOM 992 C ALA A 67 -5.666 -5.450 6.093 1.00 0.00 C ATOM 993 O ALA A 67 -5.441 -4.554 6.905 1.00 0.00 O ATOM 994 CB ALA A 67 -4.145 -6.188 4.255 1.00 0.00 C ATOM 0 H ALA A 67 -5.165 -8.298 4.929 1.00 0.00 H new ATOM 0 HA ALA A 67 -3.725 -6.302 6.355 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -3.789 -5.162 4.158 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -3.343 -6.877 3.989 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -4.993 -6.342 3.588 1.00 0.00 H new ATOM 1000 N PHE A 68 -6.850 -5.625 5.508 1.00 0.00 N ATOM 1001 CA PHE A 68 -7.994 -4.758 5.788 1.00 0.00 C ATOM 1002 C PHE A 68 -8.870 -5.350 6.886 1.00 0.00 C ATOM 1003 O PHE A 68 -10.096 -5.364 6.776 1.00 0.00 O ATOM 1004 CB PHE A 68 -8.823 -4.550 4.514 1.00 0.00 C ATOM 1005 CG PHE A 68 -7.992 -4.401 3.290 1.00 0.00 C ATOM 1006 CD1 PHE A 68 -7.458 -5.508 2.670 1.00 0.00 C ATOM 1007 CD2 PHE A 68 -7.732 -3.152 2.770 1.00 0.00 C ATOM 1008 CE1 PHE A 68 -6.671 -5.374 1.556 1.00 0.00 C ATOM 1009 CE2 PHE A 68 -6.951 -3.007 1.653 1.00 0.00 C ATOM 1010 CZ PHE A 68 -6.411 -4.120 1.044 1.00 0.00 C ATOM 0 H PHE A 68 -7.043 -6.365 4.833 1.00 0.00 H new ATOM 0 HA PHE A 68 -7.615 -3.795 6.131 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -9.498 -5.396 4.386 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -9.444 -3.662 4.634 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -7.661 -6.492 3.066 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -8.148 -2.277 3.248 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -6.255 -6.249 1.080 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -6.759 -2.023 1.251 1.00 0.00 H new ATOM 0 HZ PHE A 68 -5.787 -4.010 0.169 1.00 0.00 H new ATOM 1020 N MET A 69 -8.233 -5.840 7.945 1.00 0.00 N ATOM 1021 CA MET A 69 -8.956 -6.434 9.064 1.00 0.00 C ATOM 1022 C MET A 69 -9.580 -7.766 8.661 1.00 0.00 C ATOM 1023 O MET A 69 -10.336 -7.840 7.692 1.00 0.00 O ATOM 1024 CB MET A 69 -10.042 -5.479 9.562 1.00 0.00 C ATOM 1025 CG MET A 69 -10.433 -5.707 11.014 1.00 0.00 C ATOM 1026 SD MET A 69 -11.886 -4.757 11.499 1.00 0.00 S ATOM 1027 CE MET A 69 -11.973 -5.139 13.246 1.00 0.00 C ATOM 0 H MET A 69 -7.219 -5.837 8.052 1.00 0.00 H new ATOM 0 HA MET A 69 -8.244 -6.615 9.870 1.00 0.00 H new ATOM 0 HB2 MET A 69 -9.694 -4.453 9.445 1.00 0.00 H new ATOM 0 HB3 MET A 69 -10.927 -5.589 8.935 1.00 0.00 H new ATOM 0 HG2 MET A 69 -10.628 -6.768 11.171 1.00 0.00 H new ATOM 0 HG3 MET A 69 -9.596 -5.438 11.658 1.00 0.00 H new ATOM 0 HE1 MET A 69 -12.825 -4.623 13.689 1.00 0.00 H new ATOM 0 HE2 MET A 69 -12.092 -6.214 13.378 1.00 0.00 H new ATOM 0 HE3 MET A 69 -11.056 -4.813 13.736 1.00 0.00 H new ATOM 1037 N LYS A 70 -9.258 -8.815 9.410 1.00 0.00 N ATOM 1038 CA LYS A 70 -9.787 -10.145 9.131 1.00 0.00 C ATOM 1039 C LYS A 70 -10.902 -10.503 10.108 1.00 0.00 C ATOM 1040 O LYS A 70 -11.709 -9.608 10.438 1.00 0.00 O ATOM 1041 CB LYS A 70 -8.670 -11.187 9.210 1.00 0.00 C ATOM 1042 CG LYS A 70 -7.850 -11.106 10.488 1.00 0.00 C ATOM 1043 CD LYS A 70 -6.399 -10.755 10.199 1.00 0.00 C ATOM 1044 CE LYS A 70 -6.191 -9.250 10.136 1.00 0.00 C ATOM 1045 NZ LYS A 70 -6.443 -8.598 11.451 1.00 0.00 N ATOM 1046 OXT LYS A 70 -10.961 -11.675 10.534 1.00 0.00 O ATOM 0 H LYS A 70 -8.633 -8.770 10.215 1.00 0.00 H new ATOM 0 HA LYS A 70 -10.200 -10.141 8.122 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -9.107 -12.182 9.131 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -8.007 -11.062 8.354 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -8.281 -10.356 11.151 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -7.897 -12.060 11.012 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -5.760 -11.179 10.973 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -6.096 -11.205 9.254 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -5.171 -9.038 9.815 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -6.856 -8.823 9.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -7.235 -7.930 11.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -6.680 -9.323 12.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -5.590 -8.085 11.753 1.00 0.00 H new