USER MOD reduce.3.24.130724 H: found=0, std=0, add=506, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 505 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 103 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 124 SER OG : rot 170:sc= 0 USER MOD Set 2.1: A 93 THR OG1 : rot -94:sc= 0.121 USER MOD Set 2.2: A 106 GLN :FLIP amide:sc= -0.214 F(o=-0.88,f=-0.093) USER MOD Single : A 64 ASN :FLIP amide:sc= 1.02 F(o=-0.21,f=1) USER MOD Single : A 65 THR OG1 : rot 167:sc= -0.0767 USER MOD Single : A 68 MET CE :methyl -153:sc= -0.229 (180deg=-1.2) USER MOD Single : A 70 ASN :FLIP amide:sc= -0.89 F(o=-4.1!,f=-0.89) USER MOD Single : A 74 HIS : no HD1:sc= -0.319 X(o=-0.32,f=-0.65) USER MOD Single : A 78 TYR OH : rot -169:sc= -2.46 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 SER OG : rot 180:sc= -0.0871 USER MOD Single : A 83 GLN : amide:sc= -1.59 X(o=-1.6,f=-1.9) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 HIS : no HD1:sc= -0.629 K(o=-0.63,f=-1.6!) USER MOD Single : A 95 SER OG : rot 150:sc= -0.676 USER MOD Single : A 101 GLN :FLIP amide:sc= 0.716 F(o=-0.069,f=0.72) USER MOD Single : A 102 LYS NZ :NH3+ 133:sc= 1.19 (180deg=0.704) USER MOD Single : A 109 SER OG : rot -11:sc= 0.891 USER MOD Single : A 110 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 111 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 120 THR OG1 : rot 146:sc= 0.14 USER MOD ----------------------------------------------------------------- ATOM 279 N ASN A 64 2.195 2.983 11.663 1.00 13.02 N ATOM 280 CA ASN A 64 1.951 2.431 10.334 1.00 61.32 C ATOM 281 C ASN A 64 0.705 3.022 9.706 1.00 22.14 C ATOM 282 O ASN A 64 -0.367 3.089 10.313 1.00 31.52 O ATOM 283 CB ASN A 64 1.876 0.898 10.359 1.00 53.24 C ATOM 284 CG ASN A 64 0.783 0.342 11.255 1.00 12.12 C ATOM 285 OD1 ASN A 64 0.230 -0.794 10.862 1.00 63.30 O flip ATOM 286 ND2 ASN A 64 0.446 0.915 12.290 1.00 35.13 N flip ATOM 0 HA ASN A 64 2.803 2.710 9.714 1.00 61.32 H new ATOM 0 HB2 ASN A 64 1.716 0.537 9.343 1.00 53.24 H new ATOM 0 HB3 ASN A 64 2.837 0.504 10.690 1.00 53.24 H new ATOM 0 HD21 ASN A 64 0.897 1.790 12.559 1.00 35.13 H new ATOM 0 HD22 ASN A 64 -0.284 0.515 12.880 1.00 35.13 H new ATOM 293 N THR A 65 0.882 3.449 8.476 1.00 14.14 N ATOM 294 CA THR A 65 -0.143 4.119 7.709 1.00 52.21 C ATOM 295 C THR A 65 -1.362 3.227 7.504 1.00 62.33 C ATOM 296 O THR A 65 -2.479 3.709 7.319 1.00 51.11 O ATOM 297 CB THR A 65 0.454 4.502 6.358 1.00 1.24 C ATOM 298 OG1 THR A 65 1.013 3.327 5.771 1.00 15.41 O ATOM 299 CG2 THR A 65 1.548 5.541 6.533 1.00 20.53 C ATOM 0 H THR A 65 1.761 3.338 7.971 1.00 14.14 H new ATOM 0 HA THR A 65 -0.477 5.004 8.251 1.00 52.21 H new ATOM 0 HB THR A 65 -0.324 4.923 5.722 1.00 1.24 H new ATOM 0 HG1 THR A 65 1.206 3.494 4.825 1.00 15.41 H new ATOM 0 HG21 THR A 65 1.962 5.801 5.559 1.00 20.53 H new ATOM 0 HG22 THR A 65 1.131 6.433 7.001 1.00 20.53 H new ATOM 0 HG23 THR A 65 2.337 5.135 7.166 1.00 20.53 H new ATOM 307 N VAL A 66 -1.128 1.922 7.542 1.00 20.51 N ATOM 308 CA VAL A 66 -2.194 0.937 7.417 1.00 5.15 C ATOM 309 C VAL A 66 -3.223 1.120 8.530 1.00 31.11 C ATOM 310 O VAL A 66 -4.424 1.158 8.274 1.00 74.54 O ATOM 311 CB VAL A 66 -1.625 -0.495 7.463 1.00 33.43 C ATOM 312 CG1 VAL A 66 -2.721 -1.529 7.249 1.00 72.11 C ATOM 313 CG2 VAL A 66 -0.519 -0.651 6.428 1.00 55.54 C ATOM 0 H VAL A 66 -0.199 1.518 7.660 1.00 20.51 H new ATOM 0 HA VAL A 66 -2.681 1.089 6.454 1.00 5.15 H new ATOM 0 HB VAL A 66 -1.202 -0.666 8.453 1.00 33.43 H new ATOM 0 HG11 VAL A 66 -2.290 -2.529 7.287 1.00 72.11 H new ATOM 0 HG12 VAL A 66 -3.474 -1.429 8.031 1.00 72.11 H new ATOM 0 HG13 VAL A 66 -3.186 -1.371 6.276 1.00 72.11 H new ATOM 0 HG21 VAL A 66 -0.123 -1.666 6.468 1.00 55.54 H new ATOM 0 HG22 VAL A 66 -0.921 -0.458 5.434 1.00 55.54 H new ATOM 0 HG23 VAL A 66 0.281 0.059 6.640 1.00 55.54 H new ATOM 323 N ALA A 67 -2.742 1.268 9.759 1.00 22.32 N ATOM 324 CA ALA A 67 -3.622 1.488 10.898 1.00 51.41 C ATOM 325 C ALA A 67 -4.298 2.848 10.785 1.00 51.22 C ATOM 326 O ALA A 67 -5.471 3.003 11.120 1.00 55.10 O ATOM 327 CB ALA A 67 -2.844 1.384 12.201 1.00 24.23 C ATOM 0 H ALA A 67 -1.749 1.240 9.991 1.00 22.32 H new ATOM 0 HA ALA A 67 -4.392 0.716 10.898 1.00 51.41 H new ATOM 0 HB1 ALA A 67 -3.518 1.551 13.041 1.00 24.23 H new ATOM 0 HB2 ALA A 67 -2.402 0.391 12.282 1.00 24.23 H new ATOM 0 HB3 ALA A 67 -2.054 2.135 12.214 1.00 24.23 H new ATOM 333 N MET A 68 -3.549 3.821 10.278 1.00 4.44 N ATOM 334 CA MET A 68 -4.072 5.164 10.051 1.00 24.04 C ATOM 335 C MET A 68 -5.253 5.114 9.089 1.00 73.14 C ATOM 336 O MET A 68 -6.254 5.799 9.283 1.00 44.05 O ATOM 337 CB MET A 68 -2.978 6.065 9.477 1.00 44.14 C ATOM 338 CG MET A 68 -1.730 6.161 10.343 1.00 65.03 C ATOM 339 SD MET A 68 -1.980 7.137 11.837 1.00 11.52 S ATOM 340 CE MET A 68 -2.432 8.714 11.120 1.00 4.01 C ATOM 0 H MET A 68 -2.571 3.703 10.015 1.00 4.44 H new ATOM 0 HA MET A 68 -4.407 5.572 11.005 1.00 24.04 H new ATOM 0 HB2 MET A 68 -2.696 5.692 8.492 1.00 44.14 H new ATOM 0 HB3 MET A 68 -3.385 7.066 9.334 1.00 44.14 H new ATOM 0 HG2 MET A 68 -1.410 5.157 10.621 1.00 65.03 H new ATOM 0 HG3 MET A 68 -0.923 6.602 9.759 1.00 65.03 H new ATOM 0 HE1 MET A 68 -2.161 9.517 11.806 1.00 4.01 H new ATOM 0 HE2 MET A 68 -1.903 8.850 10.176 1.00 4.01 H new ATOM 0 HE3 MET A 68 -3.507 8.737 10.940 1.00 4.01 H new ATOM 350 N LEU A 69 -5.130 4.286 8.054 1.00 71.21 N ATOM 351 CA LEU A 69 -6.199 4.109 7.080 1.00 1.04 C ATOM 352 C LEU A 69 -7.441 3.513 7.723 1.00 41.14 C ATOM 353 O LEU A 69 -8.561 3.830 7.330 1.00 23.41 O ATOM 354 CB LEU A 69 -5.748 3.213 5.929 1.00 74.01 C ATOM 355 CG LEU A 69 -5.354 3.941 4.649 1.00 32.11 C ATOM 356 CD1 LEU A 69 -5.048 2.940 3.547 1.00 71.22 C ATOM 357 CD2 LEU A 69 -6.460 4.885 4.216 1.00 63.20 C ATOM 0 H LEU A 69 -4.297 3.727 7.870 1.00 71.21 H new ATOM 0 HA LEU A 69 -6.444 5.097 6.691 1.00 1.04 H new ATOM 0 HB2 LEU A 69 -4.898 2.619 6.265 1.00 74.01 H new ATOM 0 HB3 LEU A 69 -6.553 2.516 5.697 1.00 74.01 H new ATOM 0 HG LEU A 69 -4.456 4.528 4.844 1.00 32.11 H new ATOM 0 HD11 LEU A 69 -4.768 3.473 2.639 1.00 71.22 H new ATOM 0 HD12 LEU A 69 -4.225 2.296 3.858 1.00 71.22 H new ATOM 0 HD13 LEU A 69 -5.931 2.331 3.353 1.00 71.22 H new ATOM 0 HD21 LEU A 69 -6.164 5.397 3.301 1.00 63.20 H new ATOM 0 HD22 LEU A 69 -7.373 4.317 4.035 1.00 63.20 H new ATOM 0 HD23 LEU A 69 -6.639 5.620 5.001 1.00 63.20 H new ATOM 369 N ASN A 70 -7.237 2.670 8.730 1.00 65.22 N ATOM 370 CA ASN A 70 -8.350 2.014 9.418 1.00 33.11 C ATOM 371 C ASN A 70 -9.175 3.047 10.166 1.00 14.12 C ATOM 372 O ASN A 70 -10.376 2.872 10.386 1.00 44.00 O ATOM 373 CB ASN A 70 -7.839 0.954 10.401 1.00 25.04 C ATOM 374 CG ASN A 70 -7.357 -0.317 9.723 1.00 5.10 C ATOM 375 OD1 ASN A 70 -6.923 -0.210 8.481 1.00 22.33 O flip ATOM 376 ND2 ASN A 70 -7.382 -1.393 10.316 1.00 24.21 N flip ATOM 0 H ASN A 70 -6.315 2.424 9.089 1.00 65.22 H new ATOM 0 HA ASN A 70 -8.971 1.521 8.670 1.00 33.11 H new ATOM 0 HB2 ASN A 70 -7.022 1.376 10.987 1.00 25.04 H new ATOM 0 HB3 ASN A 70 -8.637 0.704 11.100 1.00 25.04 H new ATOM 0 HD21 ASN A 70 -7.724 -1.438 11.276 1.00 24.21 H new ATOM 0 HD22 ASN A 70 -7.061 -2.241 9.848 1.00 24.21 H new ATOM 383 N GLU A 71 -8.508 4.124 10.546 1.00 74.52 N ATOM 384 CA GLU A 71 -9.132 5.220 11.262 1.00 35.21 C ATOM 385 C GLU A 71 -9.872 6.147 10.305 1.00 11.50 C ATOM 386 O GLU A 71 -10.799 6.852 10.702 1.00 70.43 O ATOM 387 CB GLU A 71 -8.054 5.998 12.003 1.00 71.14 C ATOM 388 CG GLU A 71 -7.179 5.117 12.873 1.00 63.22 C ATOM 389 CD GLU A 71 -7.938 4.517 14.037 1.00 52.21 C ATOM 390 OE1 GLU A 71 -8.578 5.281 14.790 1.00 34.11 O ATOM 391 OE2 GLU A 71 -7.915 3.279 14.196 1.00 2.34 O ATOM 0 H GLU A 71 -7.514 4.262 10.365 1.00 74.52 H new ATOM 0 HA GLU A 71 -9.858 4.816 11.968 1.00 35.21 H new ATOM 0 HB2 GLU A 71 -7.428 6.520 11.279 1.00 71.14 H new ATOM 0 HB3 GLU A 71 -8.526 6.759 12.625 1.00 71.14 H new ATOM 0 HG2 GLU A 71 -6.758 4.316 12.266 1.00 63.22 H new ATOM 0 HG3 GLU A 71 -6.342 5.703 13.252 1.00 63.22 H new ATOM 398 N LEU A 72 -9.446 6.149 9.049 1.00 63.55 N ATOM 399 CA LEU A 72 -10.041 7.019 8.041 1.00 13.14 C ATOM 400 C LEU A 72 -11.203 6.342 7.320 1.00 35.15 C ATOM 401 O LEU A 72 -12.343 6.797 7.404 1.00 32.34 O ATOM 402 CB LEU A 72 -8.991 7.460 7.018 1.00 11.53 C ATOM 403 CG LEU A 72 -7.850 8.314 7.575 1.00 52.45 C ATOM 404 CD1 LEU A 72 -6.871 8.672 6.471 1.00 4.11 C ATOM 405 CD2 LEU A 72 -8.398 9.575 8.226 1.00 62.05 C ATOM 0 H LEU A 72 -8.690 5.558 8.703 1.00 63.55 H new ATOM 0 HA LEU A 72 -10.428 7.894 8.564 1.00 13.14 H new ATOM 0 HB2 LEU A 72 -8.564 6.571 6.555 1.00 11.53 H new ATOM 0 HB3 LEU A 72 -9.491 8.022 6.229 1.00 11.53 H new ATOM 0 HG LEU A 72 -7.323 7.735 8.333 1.00 52.45 H new ATOM 0 HD11 LEU A 72 -6.065 9.280 6.882 1.00 4.11 H new ATOM 0 HD12 LEU A 72 -6.456 7.760 6.043 1.00 4.11 H new ATOM 0 HD13 LEU A 72 -7.389 9.234 5.694 1.00 4.11 H new ATOM 0 HD21 LEU A 72 -7.573 10.171 8.617 1.00 62.05 H new ATOM 0 HD22 LEU A 72 -8.947 10.157 7.486 1.00 62.05 H new ATOM 0 HD23 LEU A 72 -9.067 9.302 9.042 1.00 62.05 H new ATOM 417 N ARG A 73 -10.918 5.260 6.608 1.00 74.05 N ATOM 418 CA ARG A 73 -11.924 4.624 5.768 1.00 13.33 C ATOM 419 C ARG A 73 -11.845 3.111 5.837 1.00 33.15 C ATOM 420 O ARG A 73 -10.765 2.538 5.936 1.00 1.44 O ATOM 421 CB ARG A 73 -11.759 5.062 4.308 1.00 12.13 C ATOM 422 CG ARG A 73 -12.277 6.457 4.009 1.00 50.02 C ATOM 423 CD ARG A 73 -13.772 6.558 4.252 1.00 13.35 C ATOM 424 NE ARG A 73 -14.526 5.561 3.489 1.00 11.31 N ATOM 425 CZ ARG A 73 -15.707 5.075 3.867 1.00 30.22 C ATOM 426 NH1 ARG A 73 -16.289 5.519 4.973 1.00 44.22 N ATOM 427 NH2 ARG A 73 -16.316 4.158 3.130 1.00 41.23 N ATOM 0 H ARG A 73 -10.004 4.807 6.595 1.00 74.05 H new ATOM 0 HA ARG A 73 -12.897 4.939 6.146 1.00 13.33 H new ATOM 0 HB2 ARG A 73 -10.702 5.016 4.045 1.00 12.13 H new ATOM 0 HB3 ARG A 73 -12.278 4.350 3.667 1.00 12.13 H new ATOM 0 HG2 ARG A 73 -11.756 7.182 4.634 1.00 50.02 H new ATOM 0 HG3 ARG A 73 -12.057 6.714 2.973 1.00 50.02 H new ATOM 0 HD2 ARG A 73 -13.975 6.429 5.315 1.00 13.35 H new ATOM 0 HD3 ARG A 73 -14.116 7.556 3.981 1.00 13.35 H new ATOM 0 HE ARG A 73 -14.123 5.219 2.617 1.00 11.31 H new ATOM 0 HH11 ARG A 73 -15.832 6.235 5.537 1.00 44.22 H new ATOM 0 HH12 ARG A 73 -17.194 5.144 5.259 1.00 44.22 H new ATOM 0 HH21 ARG A 73 -15.880 3.823 2.271 1.00 41.23 H new ATOM 0 HH22 ARG A 73 -17.220 3.787 3.422 1.00 41.23 H new ATOM 441 N HIS A 74 -13.004 2.476 5.789 1.00 73.10 N ATOM 442 CA HIS A 74 -13.085 1.035 5.617 1.00 31.34 C ATOM 443 C HIS A 74 -13.171 0.722 4.129 1.00 31.23 C ATOM 444 O HIS A 74 -13.483 1.606 3.327 1.00 51.33 O ATOM 445 CB HIS A 74 -14.298 0.465 6.364 1.00 65.24 C ATOM 446 CG HIS A 74 -15.594 1.169 6.080 1.00 34.23 C ATOM 447 ND1 HIS A 74 -16.311 1.869 7.026 1.00 50.34 N ATOM 448 CD2 HIS A 74 -16.302 1.274 4.927 1.00 14.53 C ATOM 449 CE1 HIS A 74 -17.407 2.359 6.435 1.00 20.25 C ATOM 450 NE2 HIS A 74 -17.448 2.027 5.158 1.00 2.25 N ATOM 0 H HIS A 74 -13.909 2.940 5.867 1.00 73.10 H new ATOM 0 HA HIS A 74 -12.194 0.568 6.036 1.00 31.34 H new ATOM 0 HB2 HIS A 74 -14.407 -0.588 6.104 1.00 65.24 H new ATOM 0 HB3 HIS A 74 -14.102 0.510 7.435 1.00 65.24 H new ATOM 0 HD2 HIS A 74 -16.020 0.841 3.979 1.00 14.53 H new ATOM 0 HE1 HIS A 74 -18.160 2.949 6.937 1.00 20.25 H new ATOM 0 HE2 HIS A 74 -18.171 2.272 4.481 1.00 2.25 H new ATOM 458 N GLY A 75 -12.893 -0.516 3.756 1.00 51.44 N ATOM 459 CA GLY A 75 -12.887 -0.867 2.357 1.00 42.02 C ATOM 460 C GLY A 75 -11.531 -0.618 1.750 1.00 61.43 C ATOM 461 O GLY A 75 -11.423 -0.116 0.636 1.00 72.02 O ATOM 0 H GLY A 75 -12.673 -1.280 4.395 1.00 51.44 H new ATOM 0 HA2 GLY A 75 -13.156 -1.917 2.239 1.00 42.02 H new ATOM 0 HA3 GLY A 75 -13.640 -0.284 1.828 1.00 42.02 H new ATOM 465 N LEU A 76 -10.497 -0.946 2.510 1.00 43.12 N ATOM 466 CA LEU A 76 -9.128 -0.796 2.055 1.00 62.44 C ATOM 467 C LEU A 76 -8.533 -2.161 1.740 1.00 22.53 C ATOM 468 O LEU A 76 -8.141 -2.907 2.636 1.00 72.43 O ATOM 469 CB LEU A 76 -8.268 -0.060 3.098 1.00 13.55 C ATOM 470 CG LEU A 76 -8.240 -0.660 4.515 1.00 61.12 C ATOM 471 CD1 LEU A 76 -7.006 -0.186 5.259 1.00 45.35 C ATOM 472 CD2 LEU A 76 -9.488 -0.286 5.301 1.00 2.13 C ATOM 0 H LEU A 76 -10.585 -1.322 3.454 1.00 43.12 H new ATOM 0 HA LEU A 76 -9.135 -0.192 1.148 1.00 62.44 H new ATOM 0 HB2 LEU A 76 -7.244 -0.017 2.726 1.00 13.55 H new ATOM 0 HB3 LEU A 76 -8.625 0.967 3.170 1.00 13.55 H new ATOM 0 HG LEU A 76 -8.212 -1.745 4.416 1.00 61.12 H new ATOM 0 HD11 LEU A 76 -6.997 -0.617 6.260 1.00 45.35 H new ATOM 0 HD12 LEU A 76 -6.113 -0.501 4.720 1.00 45.35 H new ATOM 0 HD13 LEU A 76 -7.021 0.901 5.332 1.00 45.35 H new ATOM 0 HD21 LEU A 76 -9.436 -0.726 6.297 1.00 2.13 H new ATOM 0 HD22 LEU A 76 -9.553 0.799 5.386 1.00 2.13 H new ATOM 0 HD23 LEU A 76 -10.370 -0.663 4.784 1.00 2.13 H new ATOM 484 N ILE A 77 -8.491 -2.496 0.464 1.00 32.43 N ATOM 485 CA ILE A 77 -8.009 -3.801 0.042 1.00 65.44 C ATOM 486 C ILE A 77 -6.576 -3.708 -0.463 1.00 21.40 C ATOM 487 O ILE A 77 -6.322 -3.123 -1.514 1.00 3.32 O ATOM 488 CB ILE A 77 -8.897 -4.412 -1.070 1.00 22.23 C ATOM 489 CG1 ILE A 77 -10.370 -4.445 -0.644 1.00 23.21 C ATOM 490 CG2 ILE A 77 -8.417 -5.813 -1.434 1.00 21.33 C ATOM 491 CD1 ILE A 77 -11.134 -3.180 -0.977 1.00 32.34 C ATOM 0 H ILE A 77 -8.784 -1.885 -0.298 1.00 32.43 H new ATOM 0 HA ILE A 77 -8.051 -4.451 0.916 1.00 65.44 H new ATOM 0 HB ILE A 77 -8.813 -3.777 -1.952 1.00 22.23 H new ATOM 0 HG12 ILE A 77 -10.859 -5.291 -1.127 1.00 23.21 H new ATOM 0 HG13 ILE A 77 -10.423 -4.618 0.431 1.00 23.21 H new ATOM 0 HG21 ILE A 77 -9.054 -6.224 -2.217 1.00 21.33 H new ATOM 0 HG22 ILE A 77 -7.389 -5.764 -1.792 1.00 21.33 H new ATOM 0 HG23 ILE A 77 -8.464 -6.454 -0.554 1.00 21.33 H new ATOM 0 HD11 ILE A 77 -12.167 -3.281 -0.645 1.00 32.34 H new ATOM 0 HD12 ILE A 77 -10.671 -2.332 -0.472 1.00 32.34 H new ATOM 0 HD13 ILE A 77 -11.114 -3.016 -2.054 1.00 32.34 H new ATOM 503 N TYR A 78 -5.644 -4.276 0.295 1.00 2.33 N ATOM 504 CA TYR A 78 -4.246 -4.320 -0.113 1.00 13.54 C ATOM 505 C TYR A 78 -3.981 -5.574 -0.930 1.00 53.32 C ATOM 506 O TYR A 78 -4.193 -6.690 -0.452 1.00 22.31 O ATOM 507 CB TYR A 78 -3.309 -4.313 1.097 1.00 65.02 C ATOM 508 CG TYR A 78 -3.416 -3.092 1.978 1.00 22.10 C ATOM 509 CD1 TYR A 78 -2.634 -1.970 1.740 1.00 70.35 C ATOM 510 CD2 TYR A 78 -4.278 -3.073 3.062 1.00 61.31 C ATOM 511 CE1 TYR A 78 -2.711 -0.862 2.562 1.00 31.14 C ATOM 512 CE2 TYR A 78 -4.365 -1.969 3.884 1.00 64.22 C ATOM 513 CZ TYR A 78 -3.580 -0.868 3.632 1.00 24.52 C ATOM 514 OH TYR A 78 -3.659 0.228 4.457 1.00 35.33 O ATOM 0 H TYR A 78 -5.833 -4.713 1.197 1.00 2.33 H new ATOM 0 HA TYR A 78 -4.051 -3.431 -0.713 1.00 13.54 H new ATOM 0 HB2 TYR A 78 -3.513 -5.197 1.701 1.00 65.02 H new ATOM 0 HB3 TYR A 78 -2.282 -4.398 0.743 1.00 65.02 H new ATOM 0 HD1 TYR A 78 -1.955 -1.963 0.900 1.00 70.35 H new ATOM 0 HD2 TYR A 78 -4.892 -3.937 3.267 1.00 61.31 H new ATOM 0 HE1 TYR A 78 -2.094 0.003 2.367 1.00 31.14 H new ATOM 0 HE2 TYR A 78 -5.046 -1.969 4.722 1.00 64.22 H new ATOM 0 HH TYR A 78 -4.177 -0.001 5.257 1.00 35.33 H new ATOM 524 N LYS A 79 -3.519 -5.395 -2.152 1.00 31.44 N ATOM 525 CA LYS A 79 -3.201 -6.520 -3.016 1.00 52.14 C ATOM 526 C LYS A 79 -1.848 -6.316 -3.686 1.00 2.04 C ATOM 527 O LYS A 79 -1.510 -5.209 -4.094 1.00 11.44 O ATOM 528 CB LYS A 79 -4.297 -6.709 -4.071 1.00 23.10 C ATOM 529 CG LYS A 79 -4.530 -5.483 -4.947 1.00 73.44 C ATOM 530 CD LYS A 79 -5.621 -5.722 -5.978 1.00 63.22 C ATOM 531 CE LYS A 79 -6.988 -5.850 -5.332 1.00 2.11 C ATOM 532 NZ LYS A 79 -8.039 -6.175 -6.332 1.00 52.11 N ATOM 0 H LYS A 79 -3.354 -4.480 -2.572 1.00 31.44 H new ATOM 0 HA LYS A 79 -3.149 -7.420 -2.404 1.00 52.14 H new ATOM 0 HB2 LYS A 79 -4.033 -7.553 -4.708 1.00 23.10 H new ATOM 0 HB3 LYS A 79 -5.230 -6.967 -3.569 1.00 23.10 H new ATOM 0 HG2 LYS A 79 -4.803 -4.635 -4.319 1.00 73.44 H new ATOM 0 HG3 LYS A 79 -3.603 -5.218 -5.455 1.00 73.44 H new ATOM 0 HD2 LYS A 79 -5.632 -4.899 -6.693 1.00 63.22 H new ATOM 0 HD3 LYS A 79 -5.398 -6.629 -6.540 1.00 63.22 H new ATOM 0 HE2 LYS A 79 -6.959 -6.628 -4.569 1.00 2.11 H new ATOM 0 HE3 LYS A 79 -7.241 -4.918 -4.828 1.00 2.11 H new ATOM 0 HZ1 LYS A 79 -8.960 -6.255 -5.855 1.00 52.11 H new ATOM 0 HZ2 LYS A 79 -8.084 -5.421 -7.046 1.00 52.11 H new ATOM 0 HZ3 LYS A 79 -7.810 -7.077 -6.795 1.00 52.11 H new ATOM 546 N LEU A 80 -1.059 -7.377 -3.772 1.00 22.54 N ATOM 547 CA LEU A 80 0.203 -7.315 -4.490 1.00 74.34 C ATOM 548 C LEU A 80 -0.073 -7.426 -5.981 1.00 34.12 C ATOM 549 O LEU A 80 -0.364 -8.512 -6.481 1.00 61.11 O ATOM 550 CB LEU A 80 1.146 -8.440 -4.049 1.00 63.20 C ATOM 551 CG LEU A 80 2.529 -8.416 -4.706 1.00 43.21 C ATOM 552 CD1 LEU A 80 3.329 -7.216 -4.225 1.00 70.55 C ATOM 553 CD2 LEU A 80 3.281 -9.707 -4.428 1.00 44.11 C ATOM 0 H LEU A 80 -1.269 -8.284 -3.356 1.00 22.54 H new ATOM 0 HA LEU A 80 0.689 -6.365 -4.268 1.00 74.34 H new ATOM 0 HB2 LEU A 80 1.272 -8.386 -2.968 1.00 63.20 H new ATOM 0 HB3 LEU A 80 0.673 -9.397 -4.267 1.00 63.20 H new ATOM 0 HG LEU A 80 2.392 -8.328 -5.784 1.00 43.21 H new ATOM 0 HD11 LEU A 80 4.309 -7.216 -4.703 1.00 70.55 H new ATOM 0 HD12 LEU A 80 2.800 -6.299 -4.483 1.00 70.55 H new ATOM 0 HD13 LEU A 80 3.453 -7.271 -3.143 1.00 70.55 H new ATOM 0 HD21 LEU A 80 4.261 -9.667 -4.904 1.00 44.11 H new ATOM 0 HD22 LEU A 80 3.405 -9.831 -3.352 1.00 44.11 H new ATOM 0 HD23 LEU A 80 2.717 -10.550 -4.828 1.00 44.11 H new ATOM 565 N GLU A 81 -0.001 -6.311 -6.691 1.00 31.12 N ATOM 566 CA GLU A 81 -0.350 -6.321 -8.100 1.00 74.32 C ATOM 567 C GLU A 81 0.840 -6.707 -8.970 1.00 62.42 C ATOM 568 O GLU A 81 0.664 -7.261 -10.057 1.00 12.10 O ATOM 569 CB GLU A 81 -0.935 -4.981 -8.550 1.00 34.42 C ATOM 570 CG GLU A 81 -0.044 -3.773 -8.311 1.00 24.10 C ATOM 571 CD GLU A 81 -0.481 -2.599 -9.164 1.00 63.34 C ATOM 572 OE1 GLU A 81 -1.399 -1.862 -8.753 1.00 52.04 O ATOM 573 OE2 GLU A 81 0.068 -2.427 -10.271 1.00 52.44 O ATOM 0 H GLU A 81 0.290 -5.405 -6.323 1.00 31.12 H new ATOM 0 HA GLU A 81 -1.121 -7.081 -8.227 1.00 74.32 H new ATOM 0 HB2 GLU A 81 -1.161 -5.041 -9.615 1.00 34.42 H new ATOM 0 HB3 GLU A 81 -1.881 -4.823 -8.032 1.00 34.42 H new ATOM 0 HG2 GLU A 81 -0.078 -3.494 -7.258 1.00 24.10 H new ATOM 0 HG3 GLU A 81 0.991 -4.029 -8.540 1.00 24.10 H new ATOM 580 N SER A 82 2.044 -6.421 -8.499 1.00 34.14 N ATOM 581 CA SER A 82 3.252 -6.786 -9.225 1.00 11.35 C ATOM 582 C SER A 82 4.424 -6.929 -8.268 1.00 51.32 C ATOM 583 O SER A 82 4.561 -6.154 -7.320 1.00 51.32 O ATOM 584 CB SER A 82 3.584 -5.733 -10.284 1.00 51.23 C ATOM 585 OG SER A 82 2.512 -5.564 -11.197 1.00 55.45 O ATOM 0 H SER A 82 2.211 -5.937 -7.617 1.00 34.14 H new ATOM 0 HA SER A 82 3.073 -7.741 -9.718 1.00 11.35 H new ATOM 0 HB2 SER A 82 3.804 -4.782 -9.798 1.00 51.23 H new ATOM 0 HB3 SER A 82 4.482 -6.029 -10.826 1.00 51.23 H new ATOM 0 HG SER A 82 2.752 -4.884 -11.861 1.00 55.45 H new ATOM 591 N GLN A 83 5.253 -7.928 -8.509 1.00 60.45 N ATOM 592 CA GLN A 83 6.470 -8.110 -7.746 1.00 32.51 C ATOM 593 C GLN A 83 7.633 -8.311 -8.707 1.00 32.51 C ATOM 594 O GLN A 83 7.688 -9.305 -9.433 1.00 0.14 O ATOM 595 CB GLN A 83 6.327 -9.298 -6.787 1.00 51.14 C ATOM 596 CG GLN A 83 7.445 -9.405 -5.761 1.00 54.33 C ATOM 597 CD GLN A 83 8.712 -10.023 -6.316 1.00 4.12 C ATOM 598 OE1 GLN A 83 8.666 -10.879 -7.194 1.00 51.44 O ATOM 599 NE2 GLN A 83 9.853 -9.583 -5.818 1.00 44.11 N ATOM 0 H GLN A 83 5.102 -8.630 -9.234 1.00 60.45 H new ATOM 0 HA GLN A 83 6.662 -7.224 -7.141 1.00 32.51 H new ATOM 0 HB2 GLN A 83 5.374 -9.216 -6.264 1.00 51.14 H new ATOM 0 HB3 GLN A 83 6.293 -10.219 -7.369 1.00 51.14 H new ATOM 0 HG2 GLN A 83 7.672 -8.411 -5.377 1.00 54.33 H new ATOM 0 HG3 GLN A 83 7.098 -10.001 -4.917 1.00 54.33 H new ATOM 0 HE21 GLN A 83 9.850 -8.870 -5.089 1.00 44.11 H new ATOM 0 HE22 GLN A 83 10.738 -9.956 -6.163 1.00 44.11 H new ATOM 608 N THR A 84 8.551 -7.356 -8.719 1.00 61.43 N ATOM 609 CA THR A 84 9.661 -7.371 -9.659 1.00 4.40 C ATOM 610 C THR A 84 10.949 -6.919 -8.988 1.00 30.33 C ATOM 611 O THR A 84 10.921 -6.131 -8.046 1.00 51.41 O ATOM 612 CB THR A 84 9.375 -6.448 -10.863 1.00 33.42 C ATOM 613 OG1 THR A 84 8.903 -5.175 -10.399 1.00 5.32 O ATOM 614 CG2 THR A 84 8.349 -7.066 -11.804 1.00 64.34 C ATOM 0 H THR A 84 8.548 -6.557 -8.085 1.00 61.43 H new ATOM 0 HA THR A 84 9.776 -8.397 -10.008 1.00 4.40 H new ATOM 0 HB THR A 84 10.305 -6.316 -11.416 1.00 33.42 H new ATOM 0 HG1 THR A 84 8.725 -4.593 -11.167 1.00 5.32 H new ATOM 0 HG21 THR A 84 8.170 -6.391 -12.641 1.00 64.34 H new ATOM 0 HG22 THR A 84 8.726 -8.017 -12.179 1.00 64.34 H new ATOM 0 HG23 THR A 84 7.416 -7.232 -11.266 1.00 64.34 H new ATOM 622 N GLY A 85 12.071 -7.427 -9.459 1.00 63.44 N ATOM 623 CA GLY A 85 13.350 -6.984 -8.952 1.00 64.14 C ATOM 624 C GLY A 85 14.249 -8.141 -8.595 1.00 11.14 C ATOM 625 O GLY A 85 13.841 -9.298 -8.713 1.00 1.14 O ATOM 0 H GLY A 85 12.121 -8.141 -10.186 1.00 63.44 H new ATOM 0 HA2 GLY A 85 13.841 -6.362 -9.700 1.00 64.14 H new ATOM 0 HA3 GLY A 85 13.195 -6.361 -8.071 1.00 64.14 H new ATOM 629 N PRO A 86 15.483 -7.864 -8.152 1.00 0.24 N ATOM 630 CA PRO A 86 16.427 -8.905 -7.747 1.00 51.13 C ATOM 631 C PRO A 86 15.958 -9.631 -6.491 1.00 32.43 C ATOM 632 O PRO A 86 15.031 -9.185 -5.821 1.00 0.50 O ATOM 633 CB PRO A 86 17.715 -8.128 -7.468 1.00 32.24 C ATOM 634 CG PRO A 86 17.263 -6.749 -7.146 1.00 12.45 C ATOM 635 CD PRO A 86 16.050 -6.511 -7.995 1.00 62.02 C ATOM 0 HA PRO A 86 16.543 -9.679 -8.506 1.00 51.13 H new ATOM 0 HB2 PRO A 86 18.270 -8.566 -6.639 1.00 32.24 H new ATOM 0 HB3 PRO A 86 18.377 -8.135 -8.334 1.00 32.24 H new ATOM 0 HG2 PRO A 86 17.025 -6.652 -6.087 1.00 12.45 H new ATOM 0 HG3 PRO A 86 18.043 -6.020 -7.365 1.00 12.45 H new ATOM 0 HD2 PRO A 86 15.347 -5.832 -7.512 1.00 62.02 H new ATOM 0 HD3 PRO A 86 16.311 -6.069 -8.957 1.00 62.02 H new ATOM 643 N VAL A 87 16.586 -10.750 -6.174 1.00 23.21 N ATOM 644 CA VAL A 87 16.207 -11.515 -4.992 1.00 43.35 C ATOM 645 C VAL A 87 16.896 -10.990 -3.736 1.00 3.53 C ATOM 646 O VAL A 87 16.502 -11.327 -2.619 1.00 61.43 O ATOM 647 CB VAL A 87 16.510 -13.018 -5.152 1.00 21.12 C ATOM 648 CG1 VAL A 87 15.712 -13.604 -6.308 1.00 64.23 C ATOM 649 CG2 VAL A 87 18.000 -13.254 -5.347 1.00 64.50 C ATOM 0 H VAL A 87 17.355 -11.149 -6.712 1.00 23.21 H new ATOM 0 HA VAL A 87 15.130 -11.389 -4.884 1.00 43.35 H new ATOM 0 HB VAL A 87 16.208 -13.526 -4.236 1.00 21.12 H new ATOM 0 HG11 VAL A 87 15.939 -14.666 -6.406 1.00 64.23 H new ATOM 0 HG12 VAL A 87 14.647 -13.477 -6.116 1.00 64.23 H new ATOM 0 HG13 VAL A 87 15.978 -13.090 -7.231 1.00 64.23 H new ATOM 0 HG21 VAL A 87 18.188 -14.322 -5.457 1.00 64.50 H new ATOM 0 HG22 VAL A 87 18.337 -12.732 -6.242 1.00 64.50 H new ATOM 0 HG23 VAL A 87 18.544 -12.878 -4.481 1.00 64.50 H new ATOM 659 N HIS A 88 17.926 -10.168 -3.915 1.00 51.30 N ATOM 660 CA HIS A 88 18.620 -9.578 -2.775 1.00 35.15 C ATOM 661 C HIS A 88 17.893 -8.321 -2.305 1.00 51.13 C ATOM 662 O HIS A 88 17.937 -7.967 -1.127 1.00 31.11 O ATOM 663 CB HIS A 88 20.093 -9.272 -3.109 1.00 44.34 C ATOM 664 CG HIS A 88 20.311 -8.142 -4.076 1.00 25.01 C ATOM 665 ND1 HIS A 88 20.400 -8.305 -5.438 1.00 55.32 N ATOM 666 CD2 HIS A 88 20.494 -6.814 -3.847 1.00 5.43 C ATOM 667 CE1 HIS A 88 20.629 -7.104 -5.985 1.00 33.22 C ATOM 668 NE2 HIS A 88 20.693 -6.165 -5.062 1.00 64.42 N ATOM 0 H HIS A 88 18.295 -9.898 -4.827 1.00 51.30 H new ATOM 0 HA HIS A 88 18.615 -10.305 -1.963 1.00 35.15 H new ATOM 0 HB2 HIS A 88 20.618 -9.042 -2.182 1.00 44.34 H new ATOM 0 HB3 HIS A 88 20.550 -10.173 -3.519 1.00 44.34 H new ATOM 0 HD2 HIS A 88 20.486 -6.339 -2.877 1.00 5.43 H new ATOM 0 HE1 HIS A 88 20.746 -6.928 -7.044 1.00 33.22 H new ATOM 0 HE2 HIS A 88 20.855 -5.169 -5.208 1.00 64.42 H new ATOM 676 N ALA A 89 17.215 -7.660 -3.236 1.00 65.21 N ATOM 677 CA ALA A 89 16.434 -6.471 -2.925 1.00 32.22 C ATOM 678 C ALA A 89 15.259 -6.350 -3.886 1.00 13.24 C ATOM 679 O ALA A 89 15.296 -5.559 -4.829 1.00 14.43 O ATOM 680 CB ALA A 89 17.301 -5.220 -2.988 1.00 72.02 C ATOM 0 H ALA A 89 17.191 -7.931 -4.219 1.00 65.21 H new ATOM 0 HA ALA A 89 16.051 -6.567 -1.909 1.00 32.22 H new ATOM 0 HB1 ALA A 89 16.695 -4.345 -2.752 1.00 72.02 H new ATOM 0 HB2 ALA A 89 18.114 -5.304 -2.267 1.00 72.02 H new ATOM 0 HB3 ALA A 89 17.715 -5.115 -3.991 1.00 72.02 H new ATOM 686 N PRO A 90 14.214 -7.162 -3.683 1.00 22.31 N ATOM 687 CA PRO A 90 13.048 -7.173 -4.556 1.00 52.52 C ATOM 688 C PRO A 90 12.137 -5.979 -4.319 1.00 3.43 C ATOM 689 O PRO A 90 12.120 -5.393 -3.234 1.00 4.02 O ATOM 690 CB PRO A 90 12.315 -8.476 -4.203 1.00 3.00 C ATOM 691 CG PRO A 90 13.141 -9.161 -3.157 1.00 21.43 C ATOM 692 CD PRO A 90 14.079 -8.131 -2.590 1.00 25.40 C ATOM 0 HA PRO A 90 13.342 -7.114 -5.604 1.00 52.52 H new ATOM 0 HB2 PRO A 90 11.312 -8.268 -3.830 1.00 3.00 H new ATOM 0 HB3 PRO A 90 12.203 -9.108 -5.084 1.00 3.00 H new ATOM 0 HG2 PRO A 90 12.505 -9.575 -2.375 1.00 21.43 H new ATOM 0 HG3 PRO A 90 13.698 -9.993 -3.589 1.00 21.43 H new ATOM 0 HD2 PRO A 90 13.673 -7.669 -1.690 1.00 25.40 H new ATOM 0 HD3 PRO A 90 15.040 -8.568 -2.318 1.00 25.40 H new ATOM 700 N LEU A 91 11.387 -5.615 -5.342 1.00 63.34 N ATOM 701 CA LEU A 91 10.443 -4.529 -5.232 1.00 71.44 C ATOM 702 C LEU A 91 9.023 -5.082 -5.290 1.00 11.51 C ATOM 703 O LEU A 91 8.603 -5.672 -6.289 1.00 11.00 O ATOM 704 CB LEU A 91 10.693 -3.506 -6.349 1.00 1.25 C ATOM 705 CG LEU A 91 10.010 -2.139 -6.189 1.00 60.52 C ATOM 706 CD1 LEU A 91 8.522 -2.229 -6.481 1.00 74.24 C ATOM 707 CD2 LEU A 91 10.250 -1.581 -4.793 1.00 23.21 C ATOM 0 H LEU A 91 11.417 -6.060 -6.260 1.00 63.34 H new ATOM 0 HA LEU A 91 10.573 -4.020 -4.277 1.00 71.44 H new ATOM 0 HB2 LEU A 91 11.768 -3.344 -6.429 1.00 1.25 H new ATOM 0 HB3 LEU A 91 10.365 -3.943 -7.292 1.00 1.25 H new ATOM 0 HG LEU A 91 10.452 -1.457 -6.916 1.00 60.52 H new ATOM 0 HD11 LEU A 91 8.067 -1.246 -6.359 1.00 74.24 H new ATOM 0 HD12 LEU A 91 8.372 -2.574 -7.504 1.00 74.24 H new ATOM 0 HD13 LEU A 91 8.057 -2.932 -5.789 1.00 74.24 H new ATOM 0 HD21 LEU A 91 9.759 -0.613 -4.699 1.00 23.21 H new ATOM 0 HD22 LEU A 91 9.843 -2.268 -4.051 1.00 23.21 H new ATOM 0 HD23 LEU A 91 11.321 -1.462 -4.628 1.00 23.21 H new ATOM 719 N PHE A 92 8.298 -4.898 -4.205 1.00 12.12 N ATOM 720 CA PHE A 92 6.926 -5.358 -4.108 1.00 73.15 C ATOM 721 C PHE A 92 5.991 -4.179 -4.320 1.00 63.23 C ATOM 722 O PHE A 92 6.182 -3.117 -3.727 1.00 73.42 O ATOM 723 CB PHE A 92 6.658 -6.016 -2.744 1.00 74.35 C ATOM 724 CG PHE A 92 7.361 -7.333 -2.549 1.00 71.41 C ATOM 725 CD1 PHE A 92 8.741 -7.393 -2.444 1.00 51.22 C ATOM 726 CD2 PHE A 92 6.636 -8.509 -2.456 1.00 24.51 C ATOM 727 CE1 PHE A 92 9.385 -8.601 -2.253 1.00 34.31 C ATOM 728 CE2 PHE A 92 7.274 -9.721 -2.267 1.00 15.13 C ATOM 729 CZ PHE A 92 8.651 -9.766 -2.165 1.00 71.11 C ATOM 0 H PHE A 92 8.641 -4.427 -3.368 1.00 12.12 H new ATOM 0 HA PHE A 92 6.749 -6.110 -4.877 1.00 73.15 H new ATOM 0 HB2 PHE A 92 6.967 -5.331 -1.955 1.00 74.35 H new ATOM 0 HB3 PHE A 92 5.585 -6.169 -2.631 1.00 74.35 H new ATOM 0 HD1 PHE A 92 9.321 -6.484 -2.512 1.00 51.22 H new ATOM 0 HD2 PHE A 92 5.559 -8.479 -2.532 1.00 24.51 H new ATOM 0 HE1 PHE A 92 10.462 -8.633 -2.173 1.00 34.31 H new ATOM 0 HE2 PHE A 92 6.697 -10.631 -2.199 1.00 15.13 H new ATOM 0 HZ PHE A 92 9.152 -10.711 -2.017 1.00 71.11 H new ATOM 739 N THR A 93 4.995 -4.357 -5.170 1.00 11.21 N ATOM 740 CA THR A 93 4.082 -3.283 -5.499 1.00 61.51 C ATOM 741 C THR A 93 2.686 -3.616 -4.992 1.00 0.55 C ATOM 742 O THR A 93 1.962 -4.415 -5.595 1.00 43.42 O ATOM 743 CB THR A 93 4.046 -3.029 -7.020 1.00 72.00 C ATOM 744 OG1 THR A 93 5.386 -2.945 -7.534 1.00 73.52 O ATOM 745 CG2 THR A 93 3.312 -1.738 -7.333 1.00 60.54 C ATOM 0 H THR A 93 4.800 -5.239 -5.645 1.00 11.21 H new ATOM 0 HA THR A 93 4.436 -2.374 -5.013 1.00 61.51 H new ATOM 0 HB THR A 93 3.520 -3.859 -7.491 1.00 72.00 H new ATOM 0 HG1 THR A 93 5.667 -2.007 -7.563 1.00 73.52 H new ATOM 0 HG21 THR A 93 3.299 -1.579 -8.411 1.00 60.54 H new ATOM 0 HG22 THR A 93 2.289 -1.802 -6.963 1.00 60.54 H new ATOM 0 HG23 THR A 93 3.821 -0.904 -6.850 1.00 60.54 H new ATOM 753 N ILE A 94 2.334 -3.024 -3.866 1.00 61.34 N ATOM 754 CA ILE A 94 1.042 -3.251 -3.249 1.00 72.31 C ATOM 755 C ILE A 94 0.083 -2.148 -3.645 1.00 32.20 C ATOM 756 O ILE A 94 0.389 -0.962 -3.519 1.00 23.12 O ATOM 757 CB ILE A 94 1.160 -3.315 -1.707 1.00 42.53 C ATOM 758 CG1 ILE A 94 1.883 -4.599 -1.284 1.00 54.22 C ATOM 759 CG2 ILE A 94 -0.211 -3.221 -1.041 1.00 45.14 C ATOM 760 CD1 ILE A 94 0.992 -5.821 -1.211 1.00 53.41 C ATOM 0 H ILE A 94 2.933 -2.375 -3.356 1.00 61.34 H new ATOM 0 HA ILE A 94 0.662 -4.210 -3.600 1.00 72.31 H new ATOM 0 HB ILE A 94 1.746 -2.458 -1.375 1.00 42.53 H new ATOM 0 HG12 ILE A 94 2.692 -4.795 -1.988 1.00 54.22 H new ATOM 0 HG13 ILE A 94 2.341 -4.439 -0.308 1.00 54.22 H new ATOM 0 HG21 ILE A 94 -0.094 -3.269 0.042 1.00 45.14 H new ATOM 0 HG22 ILE A 94 -0.684 -2.277 -1.313 1.00 45.14 H new ATOM 0 HG23 ILE A 94 -0.835 -4.050 -1.375 1.00 45.14 H new ATOM 0 HD11 ILE A 94 1.583 -6.684 -0.905 1.00 53.41 H new ATOM 0 HD12 ILE A 94 0.197 -5.649 -0.485 1.00 53.41 H new ATOM 0 HD13 ILE A 94 0.553 -6.011 -2.191 1.00 53.41 H new ATOM 772 N SER A 95 -1.056 -2.547 -4.160 1.00 13.34 N ATOM 773 CA SER A 95 -2.094 -1.617 -4.509 1.00 61.43 C ATOM 774 C SER A 95 -3.225 -1.715 -3.505 1.00 5.21 C ATOM 775 O SER A 95 -3.759 -2.795 -3.258 1.00 24.13 O ATOM 776 CB SER A 95 -2.597 -1.905 -5.920 1.00 31.20 C ATOM 777 OG SER A 95 -2.582 -3.292 -6.200 1.00 21.35 O ATOM 0 H SER A 95 -1.285 -3.523 -4.347 1.00 13.34 H new ATOM 0 HA SER A 95 -1.696 -0.603 -4.487 1.00 61.43 H new ATOM 0 HB2 SER A 95 -3.611 -1.521 -6.032 1.00 31.20 H new ATOM 0 HB3 SER A 95 -1.975 -1.379 -6.644 1.00 31.20 H new ATOM 0 HG SER A 95 -3.297 -3.505 -6.835 1.00 21.35 H new ATOM 783 N VAL A 96 -3.565 -0.598 -2.897 1.00 10.01 N ATOM 784 CA VAL A 96 -4.670 -0.572 -1.969 1.00 22.21 C ATOM 785 C VAL A 96 -5.773 0.321 -2.492 1.00 23.05 C ATOM 786 O VAL A 96 -5.571 1.506 -2.760 1.00 22.54 O ATOM 787 CB VAL A 96 -4.258 -0.120 -0.554 1.00 63.45 C ATOM 788 CG1 VAL A 96 -3.615 1.258 -0.569 1.00 65.31 C ATOM 789 CG2 VAL A 96 -5.469 -0.145 0.365 1.00 41.35 C ATOM 0 H VAL A 96 -3.094 0.297 -3.029 1.00 10.01 H new ATOM 0 HA VAL A 96 -5.030 -1.597 -1.885 1.00 22.21 H new ATOM 0 HB VAL A 96 -3.510 -0.817 -0.176 1.00 63.45 H new ATOM 0 HG11 VAL A 96 -3.338 1.542 0.446 1.00 65.31 H new ATOM 0 HG12 VAL A 96 -2.723 1.237 -1.195 1.00 65.31 H new ATOM 0 HG13 VAL A 96 -4.322 1.985 -0.969 1.00 65.31 H new ATOM 0 HG21 VAL A 96 -5.174 0.175 1.364 1.00 41.35 H new ATOM 0 HG22 VAL A 96 -6.233 0.530 -0.021 1.00 41.35 H new ATOM 0 HG23 VAL A 96 -5.869 -1.158 0.412 1.00 41.35 H new ATOM 799 N GLU A 97 -6.931 -0.259 -2.673 1.00 71.13 N ATOM 800 CA GLU A 97 -8.076 0.493 -3.114 1.00 12.52 C ATOM 801 C GLU A 97 -8.910 0.862 -1.903 1.00 70.54 C ATOM 802 O GLU A 97 -9.420 -0.012 -1.207 1.00 73.41 O ATOM 803 CB GLU A 97 -8.887 -0.320 -4.114 1.00 5.51 C ATOM 804 CG GLU A 97 -9.759 0.529 -5.020 1.00 73.31 C ATOM 805 CD GLU A 97 -10.290 -0.241 -6.210 1.00 75.14 C ATOM 806 OE1 GLU A 97 -9.506 -0.522 -7.140 1.00 53.31 O ATOM 807 OE2 GLU A 97 -11.497 -0.558 -6.230 1.00 44.03 O ATOM 0 H GLU A 97 -7.106 -1.252 -2.521 1.00 71.13 H new ATOM 0 HA GLU A 97 -7.754 1.405 -3.617 1.00 12.52 H new ATOM 0 HB2 GLU A 97 -8.206 -0.910 -4.727 1.00 5.51 H new ATOM 0 HB3 GLU A 97 -9.518 -1.024 -3.571 1.00 5.51 H new ATOM 0 HG2 GLU A 97 -10.597 0.924 -4.445 1.00 73.31 H new ATOM 0 HG3 GLU A 97 -9.184 1.385 -5.374 1.00 73.31 H new ATOM 814 N VAL A 98 -8.997 2.153 -1.634 1.00 34.25 N ATOM 815 CA VAL A 98 -9.721 2.652 -0.479 1.00 12.24 C ATOM 816 C VAL A 98 -10.794 3.627 -0.923 1.00 13.32 C ATOM 817 O VAL A 98 -10.493 4.644 -1.552 1.00 1.21 O ATOM 818 CB VAL A 98 -8.797 3.373 0.528 1.00 42.13 C ATOM 819 CG1 VAL A 98 -9.530 3.635 1.834 1.00 53.42 C ATOM 820 CG2 VAL A 98 -7.528 2.577 0.777 1.00 45.23 C ATOM 0 H VAL A 98 -8.570 2.881 -2.207 1.00 34.25 H new ATOM 0 HA VAL A 98 -10.161 1.786 0.015 1.00 12.24 H new ATOM 0 HB VAL A 98 -8.511 4.331 0.093 1.00 42.13 H new ATOM 0 HG11 VAL A 98 -8.863 4.143 2.530 1.00 53.42 H new ATOM 0 HG12 VAL A 98 -10.401 4.262 1.643 1.00 53.42 H new ATOM 0 HG13 VAL A 98 -9.852 2.688 2.267 1.00 53.42 H new ATOM 0 HG21 VAL A 98 -6.898 3.110 1.490 1.00 45.23 H new ATOM 0 HG22 VAL A 98 -7.786 1.598 1.182 1.00 45.23 H new ATOM 0 HG23 VAL A 98 -6.988 2.451 -0.161 1.00 45.23 H new ATOM 830 N ASP A 99 -12.040 3.283 -0.634 1.00 24.13 N ATOM 831 CA ASP A 99 -13.182 4.160 -0.899 1.00 43.03 C ATOM 832 C ASP A 99 -13.373 4.349 -2.406 1.00 0.14 C ATOM 833 O ASP A 99 -14.081 5.248 -2.857 1.00 12.45 O ATOM 834 CB ASP A 99 -12.986 5.512 -0.189 1.00 63.30 C ATOM 835 CG ASP A 99 -14.254 6.339 -0.121 1.00 12.13 C ATOM 836 OD1 ASP A 99 -15.304 5.791 0.282 1.00 50.44 O ATOM 837 OD2 ASP A 99 -14.202 7.544 -0.434 1.00 60.40 O ATOM 0 H ASP A 99 -12.293 2.391 -0.210 1.00 24.13 H new ATOM 0 HA ASP A 99 -14.085 3.695 -0.504 1.00 43.03 H new ATOM 0 HB2 ASP A 99 -12.621 5.334 0.823 1.00 63.30 H new ATOM 0 HB3 ASP A 99 -12.216 6.081 -0.710 1.00 63.30 H new ATOM 842 N GLY A 100 -12.756 3.465 -3.183 1.00 52.15 N ATOM 843 CA GLY A 100 -12.842 3.548 -4.629 1.00 13.32 C ATOM 844 C GLY A 100 -11.528 3.962 -5.263 1.00 21.10 C ATOM 845 O GLY A 100 -11.250 3.618 -6.412 1.00 15.43 O ATOM 0 H GLY A 100 -12.195 2.688 -2.834 1.00 52.15 H new ATOM 0 HA2 GLY A 100 -13.146 2.580 -5.028 1.00 13.32 H new ATOM 0 HA3 GLY A 100 -13.617 4.264 -4.904 1.00 13.32 H new ATOM 849 N GLN A 101 -10.713 4.681 -4.506 1.00 21.45 N ATOM 850 CA GLN A 101 -9.444 5.194 -5.012 1.00 3.51 C ATOM 851 C GLN A 101 -8.337 4.161 -4.804 1.00 53.12 C ATOM 852 O GLN A 101 -8.168 3.642 -3.703 1.00 31.11 O ATOM 853 CB GLN A 101 -9.090 6.493 -4.281 1.00 31.10 C ATOM 854 CG GLN A 101 -8.616 7.616 -5.191 1.00 32.30 C ATOM 855 CD GLN A 101 -7.390 7.243 -6.000 1.00 61.43 C ATOM 856 OE1 GLN A 101 -7.602 6.770 -7.219 1.00 13.30 O flip ATOM 857 NE2 GLN A 101 -6.261 7.398 -5.541 1.00 14.15 N flip ATOM 0 H GLN A 101 -10.907 4.924 -3.535 1.00 21.45 H new ATOM 0 HA GLN A 101 -9.539 5.394 -6.079 1.00 3.51 H new ATOM 0 HB2 GLN A 101 -9.965 6.835 -3.728 1.00 31.10 H new ATOM 0 HB3 GLN A 101 -8.311 6.283 -3.548 1.00 31.10 H new ATOM 0 HG2 GLN A 101 -9.423 7.891 -5.870 1.00 32.30 H new ATOM 0 HG3 GLN A 101 -8.393 8.496 -4.588 1.00 32.30 H new ATOM 0 HE21 GLN A 101 -6.140 7.765 -4.597 1.00 14.15 H new ATOM 0 HE22 GLN A 101 -5.444 7.159 -6.104 1.00 14.15 H new ATOM 866 N LYS A 102 -7.591 3.852 -5.857 1.00 30.11 N ATOM 867 CA LYS A 102 -6.509 2.884 -5.750 1.00 41.45 C ATOM 868 C LYS A 102 -5.181 3.602 -5.543 1.00 41.04 C ATOM 869 O LYS A 102 -4.745 4.383 -6.391 1.00 32.00 O ATOM 870 CB LYS A 102 -6.451 1.982 -6.994 1.00 44.03 C ATOM 871 CG LYS A 102 -5.609 0.721 -6.805 1.00 10.42 C ATOM 872 CD LYS A 102 -4.112 1.008 -6.854 1.00 42.50 C ATOM 873 CE LYS A 102 -3.597 1.104 -8.281 1.00 74.04 C ATOM 874 NZ LYS A 102 -3.563 -0.222 -8.954 1.00 72.41 N ATOM 0 H LYS A 102 -7.714 4.254 -6.786 1.00 30.11 H new ATOM 0 HA LYS A 102 -6.701 2.248 -4.886 1.00 41.45 H new ATOM 0 HB2 LYS A 102 -7.465 1.692 -7.268 1.00 44.03 H new ATOM 0 HB3 LYS A 102 -6.047 2.555 -7.828 1.00 44.03 H new ATOM 0 HG2 LYS A 102 -5.857 0.262 -5.848 1.00 10.42 H new ATOM 0 HG3 LYS A 102 -5.863 -0.002 -7.580 1.00 10.42 H new ATOM 0 HD2 LYS A 102 -3.904 1.941 -6.330 1.00 42.50 H new ATOM 0 HD3 LYS A 102 -3.574 0.220 -6.327 1.00 42.50 H new ATOM 0 HE2 LYS A 102 -4.232 1.783 -8.850 1.00 74.04 H new ATOM 0 HE3 LYS A 102 -2.595 1.533 -8.276 1.00 74.04 H new ATOM 0 HZ1 LYS A 102 -3.986 -0.142 -9.900 1.00 72.41 H new ATOM 0 HZ2 LYS A 102 -2.577 -0.542 -9.042 1.00 72.41 H new ATOM 0 HZ3 LYS A 102 -4.102 -0.911 -8.391 1.00 72.41 H new ATOM 888 N TYR A 103 -4.556 3.332 -4.412 1.00 50.31 N ATOM 889 CA TYR A 103 -3.264 3.909 -4.079 1.00 71.00 C ATOM 890 C TYR A 103 -2.175 2.857 -4.212 1.00 4.14 C ATOM 891 O TYR A 103 -2.389 1.691 -3.881 1.00 35.20 O ATOM 892 CB TYR A 103 -3.295 4.456 -2.656 1.00 32.00 C ATOM 893 CG TYR A 103 -4.433 5.414 -2.413 1.00 52.45 C ATOM 894 CD1 TYR A 103 -4.281 6.768 -2.661 1.00 54.40 C ATOM 895 CD2 TYR A 103 -5.661 4.963 -1.940 1.00 40.31 C ATOM 896 CE1 TYR A 103 -5.317 7.649 -2.443 1.00 41.43 C ATOM 897 CE2 TYR A 103 -6.704 5.839 -1.718 1.00 0.24 C ATOM 898 CZ TYR A 103 -6.527 7.183 -1.970 1.00 2.04 C ATOM 899 OH TYR A 103 -7.560 8.065 -1.744 1.00 14.24 O ATOM 0 H TYR A 103 -4.929 2.707 -3.697 1.00 50.31 H new ATOM 0 HA TYR A 103 -3.049 4.725 -4.768 1.00 71.00 H new ATOM 0 HB2 TYR A 103 -3.373 3.624 -1.956 1.00 32.00 H new ATOM 0 HB3 TYR A 103 -2.352 4.961 -2.447 1.00 32.00 H new ATOM 0 HD1 TYR A 103 -3.336 7.138 -3.031 1.00 54.40 H new ATOM 0 HD2 TYR A 103 -5.800 3.910 -1.743 1.00 40.31 H new ATOM 0 HE1 TYR A 103 -5.183 8.702 -2.642 1.00 41.43 H new ATOM 0 HE2 TYR A 103 -7.652 5.475 -1.350 1.00 0.24 H new ATOM 0 HH TYR A 103 -8.342 7.575 -1.413 1.00 14.24 H new ATOM 909 N LEU A 104 -1.015 3.263 -4.703 1.00 51.44 N ATOM 910 CA LEU A 104 0.074 2.330 -4.928 1.00 53.40 C ATOM 911 C LEU A 104 1.194 2.539 -3.913 1.00 42.33 C ATOM 912 O LEU A 104 1.462 3.667 -3.492 1.00 64.43 O ATOM 913 CB LEU A 104 0.620 2.492 -6.348 1.00 71.41 C ATOM 914 CG LEU A 104 1.297 1.252 -6.922 1.00 35.35 C ATOM 915 CD1 LEU A 104 0.300 0.108 -6.999 1.00 71.03 C ATOM 916 CD2 LEU A 104 1.879 1.550 -8.296 1.00 14.43 C ATOM 0 H LEU A 104 -0.805 4.230 -4.952 1.00 51.44 H new ATOM 0 HA LEU A 104 -0.315 1.319 -4.805 1.00 53.40 H new ATOM 0 HB2 LEU A 104 -0.200 2.778 -7.006 1.00 71.41 H new ATOM 0 HB3 LEU A 104 1.335 3.314 -6.355 1.00 71.41 H new ATOM 0 HG LEU A 104 2.115 0.960 -6.264 1.00 35.35 H new ATOM 0 HD11 LEU A 104 0.790 -0.775 -7.410 1.00 71.03 H new ATOM 0 HD12 LEU A 104 -0.074 -0.117 -6.000 1.00 71.03 H new ATOM 0 HD13 LEU A 104 -0.532 0.393 -7.642 1.00 71.03 H new ATOM 0 HD21 LEU A 104 2.358 0.654 -8.690 1.00 14.43 H new ATOM 0 HD22 LEU A 104 1.081 1.861 -8.970 1.00 14.43 H new ATOM 0 HD23 LEU A 104 2.616 2.349 -8.214 1.00 14.43 H new ATOM 928 N GLY A 105 1.825 1.443 -3.515 1.00 63.32 N ATOM 929 CA GLY A 105 2.949 1.513 -2.605 1.00 35.32 C ATOM 930 C GLY A 105 4.011 0.499 -2.959 1.00 61.10 C ATOM 931 O GLY A 105 3.696 -0.642 -3.303 1.00 51.53 O ATOM 0 H GLY A 105 1.575 0.499 -3.810 1.00 63.32 H new ATOM 0 HA2 GLY A 105 3.378 2.515 -2.631 1.00 35.32 H new ATOM 0 HA3 GLY A 105 2.605 1.340 -1.585 1.00 35.32 H new ATOM 935 N GLN A 106 5.267 0.904 -2.885 1.00 30.33 N ATOM 936 CA GLN A 106 6.359 0.050 -3.323 1.00 52.23 C ATOM 937 C GLN A 106 7.382 -0.141 -2.210 1.00 64.30 C ATOM 938 O GLN A 106 7.926 0.827 -1.681 1.00 33.11 O ATOM 939 CB GLN A 106 7.015 0.643 -4.571 1.00 61.30 C ATOM 940 CG GLN A 106 6.009 1.015 -5.647 1.00 35.30 C ATOM 941 CD GLN A 106 6.620 1.104 -7.024 1.00 62.20 C ATOM 942 OE1 GLN A 106 6.588 -0.002 -7.744 1.00 54.33 O flip ATOM 943 NE2 GLN A 106 7.102 2.155 -7.443 1.00 24.10 N flip ATOM 0 H GLN A 106 5.556 1.815 -2.528 1.00 30.33 H new ATOM 0 HA GLN A 106 5.956 -0.932 -3.572 1.00 52.23 H new ATOM 0 HB2 GLN A 106 7.584 1.529 -4.290 1.00 61.30 H new ATOM 0 HB3 GLN A 106 7.726 -0.076 -4.978 1.00 61.30 H new ATOM 0 HG2 GLN A 106 5.208 0.275 -5.659 1.00 35.30 H new ATOM 0 HG3 GLN A 106 5.554 1.973 -5.395 1.00 35.30 H new ATOM 0 HE21 GLN A 106 7.105 2.986 -6.852 1.00 24.10 H new ATOM 0 HE22 GLN A 106 7.498 2.196 -8.382 1.00 24.10 H new ATOM 952 N GLY A 107 7.632 -1.393 -1.853 1.00 54.05 N ATOM 953 CA GLY A 107 8.552 -1.690 -0.772 1.00 73.33 C ATOM 954 C GLY A 107 9.421 -2.891 -1.080 1.00 3.20 C ATOM 955 O GLY A 107 9.292 -3.492 -2.141 1.00 53.53 O ATOM 0 H GLY A 107 7.213 -2.212 -2.294 1.00 54.05 H new ATOM 0 HA2 GLY A 107 9.185 -0.822 -0.586 1.00 73.33 H new ATOM 0 HA3 GLY A 107 7.989 -1.875 0.143 1.00 73.33 H new ATOM 959 N ARG A 108 10.294 -3.253 -0.146 1.00 11.12 N ATOM 960 CA ARG A 108 11.228 -4.364 -0.355 1.00 73.25 C ATOM 961 C ARG A 108 10.581 -5.689 0.037 1.00 15.12 C ATOM 962 O ARG A 108 11.197 -6.749 -0.048 1.00 61.51 O ATOM 963 CB ARG A 108 12.503 -4.149 0.469 1.00 73.05 C ATOM 964 CG ARG A 108 13.038 -2.727 0.406 1.00 53.11 C ATOM 965 CD ARG A 108 13.361 -2.293 -1.017 1.00 65.32 C ATOM 966 NE ARG A 108 13.594 -0.851 -1.091 1.00 50.03 N ATOM 967 CZ ARG A 108 14.165 -0.231 -2.119 1.00 61.30 C ATOM 968 NH1 ARG A 108 14.586 -0.920 -3.176 1.00 24.42 N ATOM 969 NH2 ARG A 108 14.309 1.090 -2.084 1.00 71.22 N ATOM 0 H ARG A 108 10.378 -2.797 0.763 1.00 11.12 H new ATOM 0 HA ARG A 108 11.487 -4.397 -1.413 1.00 73.25 H new ATOM 0 HB2 ARG A 108 12.301 -4.406 1.509 1.00 73.05 H new ATOM 0 HB3 ARG A 108 13.274 -4.834 0.115 1.00 73.05 H new ATOM 0 HG2 ARG A 108 12.302 -2.045 0.833 1.00 53.11 H new ATOM 0 HG3 ARG A 108 13.936 -2.652 1.019 1.00 53.11 H new ATOM 0 HD2 ARG A 108 14.244 -2.825 -1.371 1.00 65.32 H new ATOM 0 HD3 ARG A 108 12.539 -2.565 -1.678 1.00 65.32 H new ATOM 0 HE ARG A 108 13.298 -0.281 -0.299 1.00 50.03 H new ATOM 0 HH11 ARG A 108 14.472 -1.933 -3.203 1.00 24.42 H new ATOM 0 HH12 ARG A 108 15.023 -0.435 -3.960 1.00 24.42 H new ATOM 0 HH21 ARG A 108 13.983 1.617 -1.274 1.00 71.22 H new ATOM 0 HH22 ARG A 108 14.746 1.576 -2.867 1.00 71.22 H new ATOM 983 N SER A 109 9.336 -5.607 0.480 1.00 71.02 N ATOM 984 CA SER A 109 8.563 -6.766 0.904 1.00 35.21 C ATOM 985 C SER A 109 7.087 -6.395 0.899 1.00 3.21 C ATOM 986 O SER A 109 6.758 -5.205 0.852 1.00 32.10 O ATOM 987 CB SER A 109 8.990 -7.217 2.306 1.00 11.34 C ATOM 988 OG SER A 109 10.353 -7.611 2.337 1.00 41.34 O ATOM 0 H SER A 109 8.828 -4.726 0.556 1.00 71.02 H new ATOM 0 HA SER A 109 8.741 -7.593 0.217 1.00 35.21 H new ATOM 0 HB2 SER A 109 8.830 -6.404 3.015 1.00 11.34 H new ATOM 0 HB3 SER A 109 8.363 -8.049 2.628 1.00 11.34 H new ATOM 0 HG SER A 109 10.695 -7.679 1.421 1.00 41.34 H new ATOM 994 N LYS A 110 6.205 -7.392 0.942 1.00 11.22 N ATOM 995 CA LYS A 110 4.763 -7.138 0.958 1.00 14.42 C ATOM 996 C LYS A 110 4.389 -6.204 2.107 1.00 51.14 C ATOM 997 O LYS A 110 3.602 -5.276 1.936 1.00 12.03 O ATOM 998 CB LYS A 110 3.970 -8.440 1.107 1.00 44.34 C ATOM 999 CG LYS A 110 3.850 -9.261 -0.165 1.00 54.25 C ATOM 1000 CD LYS A 110 2.902 -10.436 0.036 1.00 65.40 C ATOM 1001 CE LYS A 110 2.574 -11.125 -1.276 1.00 42.05 C ATOM 1002 NZ LYS A 110 1.548 -12.185 -1.107 1.00 61.43 N ATOM 0 H LYS A 110 6.460 -8.379 0.966 1.00 11.22 H new ATOM 0 HA LYS A 110 4.511 -6.671 0.006 1.00 14.42 H new ATOM 0 HB2 LYS A 110 4.444 -9.052 1.874 1.00 44.34 H new ATOM 0 HB3 LYS A 110 2.968 -8.200 1.464 1.00 44.34 H new ATOM 0 HG2 LYS A 110 3.488 -8.631 -0.977 1.00 54.25 H new ATOM 0 HG3 LYS A 110 4.833 -9.628 -0.460 1.00 54.25 H new ATOM 0 HD2 LYS A 110 3.353 -11.154 0.721 1.00 65.40 H new ATOM 0 HD3 LYS A 110 1.982 -10.085 0.503 1.00 65.40 H new ATOM 0 HE2 LYS A 110 2.217 -10.386 -1.994 1.00 42.05 H new ATOM 0 HE3 LYS A 110 3.481 -11.562 -1.693 1.00 42.05 H new ATOM 0 HZ1 LYS A 110 1.354 -12.630 -2.027 1.00 61.43 H new ATOM 0 HZ2 LYS A 110 1.898 -12.904 -0.442 1.00 61.43 H new ATOM 0 HZ3 LYS A 110 0.673 -11.765 -0.734 1.00 61.43 H new ATOM 1016 N LYS A 111 4.976 -6.460 3.270 1.00 65.42 N ATOM 1017 CA LYS A 111 4.690 -5.693 4.473 1.00 3.52 C ATOM 1018 C LYS A 111 5.035 -4.222 4.277 1.00 41.33 C ATOM 1019 O LYS A 111 4.222 -3.334 4.552 1.00 52.31 O ATOM 1020 CB LYS A 111 5.499 -6.265 5.632 1.00 71.41 C ATOM 1021 CG LYS A 111 5.409 -5.451 6.906 1.00 0.21 C ATOM 1022 CD LYS A 111 6.382 -5.952 7.955 1.00 33.11 C ATOM 1023 CE LYS A 111 6.381 -5.041 9.160 1.00 64.21 C ATOM 1024 NZ LYS A 111 7.360 -5.477 10.191 1.00 22.55 N ATOM 0 H LYS A 111 5.662 -7.203 3.404 1.00 65.42 H new ATOM 0 HA LYS A 111 3.624 -5.764 4.691 1.00 3.52 H new ATOM 0 HB2 LYS A 111 5.156 -7.279 5.836 1.00 71.41 H new ATOM 0 HB3 LYS A 111 6.544 -6.337 5.332 1.00 71.41 H new ATOM 0 HG2 LYS A 111 5.617 -4.404 6.686 1.00 0.21 H new ATOM 0 HG3 LYS A 111 4.393 -5.498 7.298 1.00 0.21 H new ATOM 0 HD2 LYS A 111 6.110 -6.964 8.257 1.00 33.11 H new ATOM 0 HD3 LYS A 111 7.385 -6.004 7.533 1.00 33.11 H new ATOM 0 HE2 LYS A 111 6.615 -4.024 8.845 1.00 64.21 H new ATOM 0 HE3 LYS A 111 5.382 -5.018 9.596 1.00 64.21 H new ATOM 0 HZ1 LYS A 111 7.326 -4.824 11.000 1.00 22.55 H new ATOM 0 HZ2 LYS A 111 7.122 -6.438 10.511 1.00 22.55 H new ATOM 0 HZ3 LYS A 111 8.317 -5.474 9.784 1.00 22.55 H new ATOM 1038 N VAL A 112 6.254 -3.981 3.816 1.00 60.15 N ATOM 1039 CA VAL A 112 6.724 -2.631 3.533 1.00 42.21 C ATOM 1040 C VAL A 112 5.819 -1.950 2.513 1.00 54.10 C ATOM 1041 O VAL A 112 5.294 -0.869 2.766 1.00 1.22 O ATOM 1042 CB VAL A 112 8.172 -2.644 3.000 1.00 4.22 C ATOM 1043 CG1 VAL A 112 8.704 -1.227 2.852 1.00 24.04 C ATOM 1044 CG2 VAL A 112 9.073 -3.462 3.911 1.00 61.01 C ATOM 0 H VAL A 112 6.942 -4.710 3.628 1.00 60.15 H new ATOM 0 HA VAL A 112 6.699 -2.074 4.470 1.00 42.21 H new ATOM 0 HB VAL A 112 8.167 -3.111 2.015 1.00 4.22 H new ATOM 0 HG11 VAL A 112 9.726 -1.260 2.475 1.00 24.04 H new ATOM 0 HG12 VAL A 112 8.077 -0.674 2.153 1.00 24.04 H new ATOM 0 HG13 VAL A 112 8.691 -0.730 3.822 1.00 24.04 H new ATOM 0 HG21 VAL A 112 10.089 -3.458 3.517 1.00 61.01 H new ATOM 0 HG22 VAL A 112 9.070 -3.028 4.911 1.00 61.01 H new ATOM 0 HG23 VAL A 112 8.707 -4.487 3.960 1.00 61.01 H new ATOM 1054 N ALA A 113 5.610 -2.618 1.381 1.00 70.04 N ATOM 1055 CA ALA A 113 4.823 -2.067 0.282 1.00 72.11 C ATOM 1056 C ALA A 113 3.399 -1.734 0.718 1.00 2.52 C ATOM 1057 O ALA A 113 2.818 -0.744 0.271 1.00 25.52 O ATOM 1058 CB ALA A 113 4.803 -3.046 -0.876 1.00 62.23 C ATOM 0 H ALA A 113 5.979 -3.551 1.201 1.00 70.04 H new ATOM 0 HA ALA A 113 5.294 -1.137 -0.036 1.00 72.11 H new ATOM 0 HB1 ALA A 113 4.214 -2.630 -1.694 1.00 62.23 H new ATOM 0 HB2 ALA A 113 5.822 -3.226 -1.218 1.00 62.23 H new ATOM 0 HB3 ALA A 113 4.358 -3.986 -0.550 1.00 62.23 H new ATOM 1064 N ARG A 114 2.844 -2.568 1.591 1.00 24.34 N ATOM 1065 CA ARG A 114 1.502 -2.351 2.122 1.00 74.42 C ATOM 1066 C ARG A 114 1.428 -1.009 2.858 1.00 51.04 C ATOM 1067 O ARG A 114 0.490 -0.232 2.672 1.00 42.02 O ATOM 1068 CB ARG A 114 1.136 -3.499 3.068 1.00 64.15 C ATOM 1069 CG ARG A 114 -0.293 -3.455 3.573 1.00 54.43 C ATOM 1070 CD ARG A 114 -0.515 -4.440 4.707 1.00 51.50 C ATOM 1071 NE ARG A 114 -0.446 -5.832 4.262 1.00 30.53 N ATOM 1072 CZ ARG A 114 0.418 -6.724 4.743 1.00 43.12 C ATOM 1073 NH1 ARG A 114 1.323 -6.358 5.643 1.00 65.24 N ATOM 1074 NH2 ARG A 114 0.373 -7.981 4.319 1.00 34.42 N ATOM 0 H ARG A 114 3.305 -3.405 1.948 1.00 24.34 H new ATOM 0 HA ARG A 114 0.791 -2.326 1.296 1.00 74.42 H new ATOM 0 HB2 ARG A 114 1.299 -4.446 2.553 1.00 64.15 H new ATOM 0 HB3 ARG A 114 1.812 -3.481 3.922 1.00 64.15 H new ATOM 0 HG2 ARG A 114 -0.528 -2.447 3.915 1.00 54.43 H new ATOM 0 HG3 ARG A 114 -0.976 -3.682 2.754 1.00 54.43 H new ATOM 0 HD2 ARG A 114 0.233 -4.272 5.481 1.00 51.50 H new ATOM 0 HD3 ARG A 114 -1.489 -4.255 5.160 1.00 51.50 H new ATOM 0 HE ARG A 114 -1.099 -6.138 3.540 1.00 30.53 H new ATOM 0 HH11 ARG A 114 1.358 -5.392 5.968 1.00 65.24 H new ATOM 0 HH12 ARG A 114 1.984 -7.043 6.010 1.00 65.24 H new ATOM 0 HH21 ARG A 114 -0.322 -8.261 3.627 1.00 34.42 H new ATOM 0 HH22 ARG A 114 1.033 -8.667 4.685 1.00 34.42 H new ATOM 1088 N ILE A 115 2.432 -0.749 3.685 1.00 3.35 N ATOM 1089 CA ILE A 115 2.543 0.512 4.411 1.00 63.23 C ATOM 1090 C ILE A 115 2.765 1.688 3.451 1.00 63.11 C ATOM 1091 O ILE A 115 2.107 2.724 3.563 1.00 53.22 O ATOM 1092 CB ILE A 115 3.682 0.432 5.460 1.00 62.30 C ATOM 1093 CG1 ILE A 115 3.211 -0.413 6.651 1.00 24.13 C ATOM 1094 CG2 ILE A 115 4.118 1.821 5.914 1.00 31.14 C ATOM 1095 CD1 ILE A 115 4.313 -0.806 7.613 1.00 73.41 C ATOM 0 H ILE A 115 3.191 -1.404 3.872 1.00 3.35 H new ATOM 0 HA ILE A 115 1.603 0.687 4.934 1.00 63.23 H new ATOM 0 HB ILE A 115 4.551 -0.041 5.003 1.00 62.30 H new ATOM 0 HG12 ILE A 115 2.450 0.144 7.197 1.00 24.13 H new ATOM 0 HG13 ILE A 115 2.735 -1.318 6.273 1.00 24.13 H new ATOM 0 HG21 ILE A 115 4.918 1.729 6.649 1.00 31.14 H new ATOM 0 HG22 ILE A 115 4.478 2.388 5.055 1.00 31.14 H new ATOM 0 HG23 ILE A 115 3.271 2.340 6.362 1.00 31.14 H new ATOM 0 HD11 ILE A 115 3.893 -1.401 8.424 1.00 73.41 H new ATOM 0 HD12 ILE A 115 5.065 -1.392 7.085 1.00 73.41 H new ATOM 0 HD13 ILE A 115 4.775 0.092 8.023 1.00 73.41 H new ATOM 1107 N GLU A 116 3.670 1.519 2.497 1.00 3.10 N ATOM 1108 CA GLU A 116 3.944 2.561 1.512 1.00 5.31 C ATOM 1109 C GLU A 116 2.680 2.921 0.731 1.00 42.52 C ATOM 1110 O GLU A 116 2.435 4.087 0.422 1.00 23.52 O ATOM 1111 CB GLU A 116 5.032 2.090 0.556 1.00 12.34 C ATOM 1112 CG GLU A 116 6.262 1.567 1.270 1.00 62.43 C ATOM 1113 CD GLU A 116 7.055 2.653 1.966 1.00 61.24 C ATOM 1114 OE1 GLU A 116 6.761 2.951 3.141 1.00 43.43 O ATOM 1115 OE2 GLU A 116 7.994 3.199 1.353 1.00 1.23 O ATOM 0 H GLU A 116 4.227 0.672 2.383 1.00 3.10 H new ATOM 0 HA GLU A 116 4.284 3.453 2.038 1.00 5.31 H new ATOM 0 HB2 GLU A 116 4.630 1.306 -0.085 1.00 12.34 H new ATOM 0 HB3 GLU A 116 5.320 2.917 -0.094 1.00 12.34 H new ATOM 0 HG2 GLU A 116 5.958 0.821 2.004 1.00 62.43 H new ATOM 0 HG3 GLU A 116 6.905 1.062 0.549 1.00 62.43 H new ATOM 1122 N ALA A 117 1.880 1.908 0.429 1.00 45.23 N ATOM 1123 CA ALA A 117 0.621 2.101 -0.283 1.00 22.22 C ATOM 1124 C ALA A 117 -0.351 2.937 0.539 1.00 33.51 C ATOM 1125 O ALA A 117 -0.959 3.884 0.034 1.00 31.34 O ATOM 1126 CB ALA A 117 0.000 0.755 -0.625 1.00 32.51 C ATOM 0 H ALA A 117 2.081 0.937 0.667 1.00 45.23 H new ATOM 0 HA ALA A 117 0.832 2.640 -1.207 1.00 22.22 H new ATOM 0 HB1 ALA A 117 -0.939 0.912 -1.156 1.00 32.51 H new ATOM 0 HB2 ALA A 117 0.684 0.189 -1.257 1.00 32.51 H new ATOM 0 HB3 ALA A 117 -0.191 0.199 0.293 1.00 32.51 H new ATOM 1132 N ALA A 118 -0.481 2.590 1.812 1.00 15.13 N ATOM 1133 CA ALA A 118 -1.384 3.292 2.711 1.00 70.24 C ATOM 1134 C ALA A 118 -0.918 4.725 2.948 1.00 54.05 C ATOM 1135 O ALA A 118 -1.725 5.611 3.229 1.00 63.12 O ATOM 1136 CB ALA A 118 -1.501 2.540 4.024 1.00 34.22 C ATOM 0 H ALA A 118 0.031 1.822 2.246 1.00 15.13 H new ATOM 0 HA ALA A 118 -2.368 3.337 2.244 1.00 70.24 H new ATOM 0 HB1 ALA A 118 -2.179 3.074 4.690 1.00 34.22 H new ATOM 0 HB2 ALA A 118 -1.890 1.539 3.837 1.00 34.22 H new ATOM 0 HB3 ALA A 118 -0.518 2.466 4.490 1.00 34.22 H new ATOM 1142 N ALA A 119 0.388 4.942 2.827 1.00 73.43 N ATOM 1143 CA ALA A 119 0.966 6.275 2.976 1.00 33.43 C ATOM 1144 C ALA A 119 0.411 7.229 1.923 1.00 54.44 C ATOM 1145 O ALA A 119 0.033 8.362 2.231 1.00 11.14 O ATOM 1146 CB ALA A 119 2.485 6.209 2.889 1.00 43.10 C ATOM 0 H ALA A 119 1.069 4.210 2.625 1.00 73.43 H new ATOM 0 HA ALA A 119 0.691 6.658 3.959 1.00 33.43 H new ATOM 0 HB1 ALA A 119 2.900 7.211 3.002 1.00 43.10 H new ATOM 0 HB2 ALA A 119 2.867 5.566 3.682 1.00 43.10 H new ATOM 0 HB3 ALA A 119 2.777 5.803 1.921 1.00 43.10 H new ATOM 1152 N THR A 120 0.359 6.760 0.684 1.00 41.31 N ATOM 1153 CA THR A 120 -0.213 7.531 -0.409 1.00 23.41 C ATOM 1154 C THR A 120 -1.699 7.795 -0.151 1.00 60.54 C ATOM 1155 O THR A 120 -2.206 8.896 -0.394 1.00 34.33 O ATOM 1156 CB THR A 120 -0.047 6.782 -1.747 1.00 64.54 C ATOM 1157 OG1 THR A 120 1.333 6.437 -1.948 1.00 20.33 O ATOM 1158 CG2 THR A 120 -0.538 7.627 -2.914 1.00 15.53 C ATOM 0 H THR A 120 0.709 5.842 0.410 1.00 41.31 H new ATOM 0 HA THR A 120 0.317 8.482 -0.468 1.00 23.41 H new ATOM 0 HB THR A 120 -0.649 5.874 -1.703 1.00 64.54 H new ATOM 0 HG1 THR A 120 1.391 5.582 -2.423 1.00 20.33 H new ATOM 0 HG21 THR A 120 -0.409 7.073 -3.844 1.00 15.53 H new ATOM 0 HG22 THR A 120 -1.593 7.861 -2.775 1.00 15.53 H new ATOM 0 HG23 THR A 120 0.036 8.553 -2.960 1.00 15.53 H new ATOM 1166 N ALA A 121 -2.382 6.780 0.367 1.00 4.14 N ATOM 1167 CA ALA A 121 -3.798 6.888 0.675 1.00 1.13 C ATOM 1168 C ALA A 121 -4.063 8.035 1.638 1.00 51.11 C ATOM 1169 O ALA A 121 -4.882 8.908 1.361 1.00 44.31 O ATOM 1170 CB ALA A 121 -4.313 5.580 1.256 1.00 21.43 C ATOM 0 H ALA A 121 -1.973 5.871 0.582 1.00 4.14 H new ATOM 0 HA ALA A 121 -4.331 7.096 -0.253 1.00 1.13 H new ATOM 0 HB1 ALA A 121 -5.375 5.675 1.482 1.00 21.43 H new ATOM 0 HB2 ALA A 121 -4.167 4.778 0.533 1.00 21.43 H new ATOM 0 HB3 ALA A 121 -3.767 5.348 2.170 1.00 21.43 H new ATOM 1176 N LEU A 122 -3.333 8.041 2.747 1.00 12.33 N ATOM 1177 CA LEU A 122 -3.526 9.027 3.806 1.00 24.00 C ATOM 1178 C LEU A 122 -3.496 10.450 3.264 1.00 51.04 C ATOM 1179 O LEU A 122 -4.409 11.238 3.517 1.00 1.05 O ATOM 1180 CB LEU A 122 -2.444 8.876 4.877 1.00 21.13 C ATOM 1181 CG LEU A 122 -2.376 7.513 5.561 1.00 12.01 C ATOM 1182 CD1 LEU A 122 -1.341 7.543 6.672 1.00 24.42 C ATOM 1183 CD2 LEU A 122 -3.736 7.112 6.105 1.00 33.32 C ATOM 0 H LEU A 122 -2.593 7.366 2.938 1.00 12.33 H new ATOM 0 HA LEU A 122 -4.508 8.844 4.242 1.00 24.00 H new ATOM 0 HB2 LEU A 122 -1.476 9.082 4.421 1.00 21.13 H new ATOM 0 HB3 LEU A 122 -2.605 9.637 5.640 1.00 21.13 H new ATOM 0 HG LEU A 122 -2.079 6.767 4.823 1.00 12.01 H new ATOM 0 HD11 LEU A 122 -1.298 6.567 7.156 1.00 24.42 H new ATOM 0 HD12 LEU A 122 -0.364 7.784 6.253 1.00 24.42 H new ATOM 0 HD13 LEU A 122 -1.617 8.300 7.406 1.00 24.42 H new ATOM 0 HD21 LEU A 122 -3.662 6.138 6.588 1.00 33.32 H new ATOM 0 HD22 LEU A 122 -4.070 7.852 6.832 1.00 33.32 H new ATOM 0 HD23 LEU A 122 -4.454 7.058 5.286 1.00 33.32 H new ATOM 1195 N ARG A 123 -2.460 10.762 2.492 1.00 44.21 N ATOM 1196 CA ARG A 123 -2.248 12.124 2.013 1.00 14.04 C ATOM 1197 C ARG A 123 -3.342 12.550 1.037 1.00 22.31 C ATOM 1198 O ARG A 123 -3.553 13.742 0.812 1.00 33.41 O ATOM 1199 CB ARG A 123 -0.876 12.258 1.347 1.00 14.11 C ATOM 1200 CG ARG A 123 -0.752 11.522 0.023 1.00 64.24 C ATOM 1201 CD ARG A 123 0.573 11.821 -0.658 1.00 52.31 C ATOM 1202 NE ARG A 123 0.696 13.235 -1.015 1.00 74.44 N ATOM 1203 CZ ARG A 123 1.548 13.703 -1.928 1.00 60.33 C ATOM 1204 NH1 ARG A 123 2.323 12.871 -2.612 1.00 41.22 N ATOM 1205 NH2 ARG A 123 1.609 15.006 -2.168 1.00 61.13 N ATOM 0 H ARG A 123 -1.755 10.092 2.185 1.00 44.21 H new ATOM 0 HA ARG A 123 -2.288 12.783 2.880 1.00 14.04 H new ATOM 0 HB2 ARG A 123 -0.666 13.315 1.183 1.00 14.11 H new ATOM 0 HB3 ARG A 123 -0.114 11.883 2.031 1.00 14.11 H new ATOM 0 HG2 ARG A 123 -0.841 10.449 0.192 1.00 64.24 H new ATOM 0 HG3 ARG A 123 -1.573 11.811 -0.633 1.00 64.24 H new ATOM 0 HD2 ARG A 123 1.393 11.541 0.004 1.00 52.31 H new ATOM 0 HD3 ARG A 123 0.666 11.210 -1.556 1.00 52.31 H new ATOM 0 HE ARG A 123 0.093 13.904 -0.536 1.00 74.44 H new ATOM 0 HH11 ARG A 123 2.269 11.867 -2.441 1.00 41.22 H new ATOM 0 HH12 ARG A 123 2.972 13.236 -3.309 1.00 41.22 H new ATOM 0 HH21 ARG A 123 1.005 15.648 -1.655 1.00 61.13 H new ATOM 0 HH22 ARG A 123 2.260 15.366 -2.866 1.00 61.13 H new ATOM 1219 N SER A 124 -4.025 11.578 0.446 1.00 33.41 N ATOM 1220 CA SER A 124 -5.111 11.879 -0.469 1.00 4.21 C ATOM 1221 C SER A 124 -6.380 12.244 0.304 1.00 10.25 C ATOM 1222 O SER A 124 -7.196 13.042 -0.165 1.00 62.12 O ATOM 1223 CB SER A 124 -5.369 10.697 -1.404 1.00 71.25 C ATOM 1224 OG SER A 124 -6.186 11.074 -2.499 1.00 10.12 O ATOM 0 H SER A 124 -3.846 10.583 0.584 1.00 33.41 H new ATOM 0 HA SER A 124 -4.822 12.737 -1.075 1.00 4.21 H new ATOM 0 HB2 SER A 124 -4.420 10.309 -1.773 1.00 71.25 H new ATOM 0 HB3 SER A 124 -5.850 9.891 -0.850 1.00 71.25 H new ATOM 0 HG SER A 124 -6.202 10.350 -3.159 1.00 10.12 H new ATOM 1230 N PHE A 125 -6.527 11.691 1.503 1.00 34.03 N ATOM 1231 CA PHE A 125 -7.704 11.967 2.321 1.00 2.41 C ATOM 1232 C PHE A 125 -7.542 13.286 3.051 1.00 5.23 C ATOM 1233 O PHE A 125 -8.313 14.225 2.842 1.00 24.12 O ATOM 1234 CB PHE A 125 -7.953 10.856 3.339 1.00 53.41 C ATOM 1235 CG PHE A 125 -8.337 9.545 2.728 1.00 12.34 C ATOM 1236 CD1 PHE A 125 -9.596 9.355 2.182 1.00 72.04 C ATOM 1237 CD2 PHE A 125 -7.441 8.496 2.711 1.00 30.31 C ATOM 1238 CE1 PHE A 125 -9.950 8.139 1.631 1.00 13.44 C ATOM 1239 CE2 PHE A 125 -7.786 7.281 2.162 1.00 42.42 C ATOM 1240 CZ PHE A 125 -9.043 7.100 1.621 1.00 14.42 C ATOM 0 H PHE A 125 -5.853 11.054 1.928 1.00 34.03 H new ATOM 0 HA PHE A 125 -8.561 12.020 1.650 1.00 2.41 H new ATOM 0 HB2 PHE A 125 -7.052 10.717 3.937 1.00 53.41 H new ATOM 0 HB3 PHE A 125 -8.742 11.172 4.021 1.00 53.41 H new ATOM 0 HD1 PHE A 125 -10.308 10.167 2.187 1.00 72.04 H new ATOM 0 HD2 PHE A 125 -6.456 8.629 3.134 1.00 30.31 H new ATOM 0 HE1 PHE A 125 -10.935 8.002 1.209 1.00 13.44 H new ATOM 0 HE2 PHE A 125 -7.073 6.470 2.155 1.00 42.42 H new ATOM 0 HZ PHE A 125 -9.315 6.147 1.191 1.00 14.42 H new ATOM 1250 N ILE A 126 -6.530 13.358 3.896 1.00 43.41 N ATOM 1251 CA ILE A 126 -6.266 14.568 4.646 1.00 4.12 C ATOM 1252 C ILE A 126 -4.934 15.153 4.215 1.00 21.25 C ATOM 1253 O ILE A 126 -3.962 14.427 4.006 1.00 25.21 O ATOM 1254 CB ILE A 126 -6.286 14.358 6.189 1.00 14.04 C ATOM 1255 CG1 ILE A 126 -5.082 13.538 6.687 1.00 41.34 C ATOM 1256 CG2 ILE A 126 -7.591 13.697 6.614 1.00 4.00 C ATOM 1257 CD1 ILE A 126 -5.185 12.042 6.454 1.00 71.42 C ATOM 0 H ILE A 126 -5.880 12.594 4.079 1.00 43.41 H new ATOM 0 HA ILE A 126 -7.076 15.262 4.422 1.00 4.12 H new ATOM 0 HB ILE A 126 -6.213 15.343 6.649 1.00 14.04 H new ATOM 0 HG12 ILE A 126 -4.182 13.906 6.194 1.00 41.34 H new ATOM 0 HG13 ILE A 126 -4.957 13.716 7.755 1.00 41.34 H new ATOM 0 HG21 ILE A 126 -7.592 13.556 7.695 1.00 4.00 H new ATOM 0 HG22 ILE A 126 -8.430 14.332 6.330 1.00 4.00 H new ATOM 0 HG23 ILE A 126 -7.686 12.729 6.122 1.00 4.00 H new ATOM 0 HD11 ILE A 126 -4.291 11.551 6.838 1.00 71.42 H new ATOM 0 HD12 ILE A 126 -6.063 11.653 6.970 1.00 71.42 H new ATOM 0 HD13 ILE A 126 -5.276 11.846 5.386 1.00 71.42 H new