USER MOD reduce.3.24.130724 H: found=0, std=0, add=614, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 612 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 117 ASN :FLIP amide:sc= 0.903 F(o=-0.59,f=1.4) USER MOD Set 1.2: A 119 GLN : amide:sc= 0.539 K(o=1.4,f=-4!) USER MOD Set 2.1: A 66 THR OG1 : rot 180:sc= -0.41 USER MOD Set 2.2: A 67 HIS : no HD1:sc= -0.189 X(o=-0.6,f=-0.36) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= 0 K(o=0,f=-0.95) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 74 SER OG : rot 180:sc= -1.75! USER MOD Single : A 75 SER OG : rot -93:sc= 0.815 USER MOD Single : A 80 MET CE :methyl 134:sc= -2.12 (180deg=-3.37!) USER MOD Single : A 81 SER OG : rot 180:sc= -0.0953 USER MOD Single : A 84 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 86 HIS : no HD1:sc= -0.584 X(o=-0.58,f=-0.64) USER MOD Single : A 90 HIS :FLIP no HD1:sc= -2! C(o=-2.5!,f=-2!) USER MOD Single : A 94 SER OG : rot 180:sc= 0 USER MOD Single : A 102 HIS :FLIP no HD1:sc= -0.157 F(o=-1.1,f=-0.16) USER MOD Single : A 107 GLN :FLIP amide:sc= -0.835 F(o=-2.5,f=-0.83) USER MOD Single : A 109 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 THR OG1 : rot -130:sc= -1.29 USER MOD Single : A 113 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 301 N VAL A 32 -3.307 6.483 -5.538 1.00 0.00 N ATOM 302 CA VAL A 32 -1.905 6.103 -5.499 1.00 0.00 C ATOM 303 C VAL A 32 -1.785 4.662 -4.999 1.00 0.00 C ATOM 304 O VAL A 32 -1.363 3.776 -5.741 1.00 0.00 O ATOM 305 CB VAL A 32 -1.116 7.099 -4.648 1.00 0.00 C ATOM 306 CG1 VAL A 32 0.363 6.714 -4.583 1.00 0.00 C ATOM 307 CG2 VAL A 32 -1.288 8.526 -5.173 1.00 0.00 C ATOM 0 HA VAL A 32 -1.472 6.137 -6.499 1.00 0.00 H new ATOM 0 HB VAL A 32 -1.516 7.064 -3.635 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.901 7.439 -3.972 1.00 0.00 H new ATOM 0 HG12 VAL A 32 0.462 5.722 -4.141 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.782 6.706 -5.589 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.717 9.214 -4.550 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.927 8.582 -6.200 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.343 8.800 -5.143 1.00 0.00 H new ATOM 317 N GLU A 33 -2.164 4.472 -3.743 1.00 0.00 N ATOM 318 CA GLU A 33 -2.105 3.154 -3.135 1.00 0.00 C ATOM 319 C GLU A 33 -2.666 2.101 -4.093 1.00 0.00 C ATOM 320 O GLU A 33 -2.063 1.047 -4.284 1.00 0.00 O ATOM 321 CB GLU A 33 -2.850 3.133 -1.799 1.00 0.00 C ATOM 322 CG GLU A 33 -3.243 1.706 -1.413 1.00 0.00 C ATOM 323 CD GLU A 33 -4.716 1.439 -1.728 1.00 0.00 C ATOM 324 OE1 GLU A 33 -5.248 2.155 -2.603 1.00 0.00 O ATOM 325 OE2 GLU A 33 -5.277 0.524 -1.088 1.00 0.00 O ATOM 0 H GLU A 33 -2.513 5.209 -3.130 1.00 0.00 H new ATOM 0 HA GLU A 33 -1.061 2.914 -2.935 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.220 3.564 -1.021 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.743 3.754 -1.867 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.617 0.994 -1.952 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.061 1.550 -0.350 1.00 0.00 H new ATOM 332 N ALA A 34 -3.815 2.425 -4.669 1.00 0.00 N ATOM 333 CA ALA A 34 -4.464 1.520 -5.602 1.00 0.00 C ATOM 334 C ALA A 34 -3.421 0.955 -6.568 1.00 0.00 C ATOM 335 O ALA A 34 -3.171 -0.249 -6.584 1.00 0.00 O ATOM 336 CB ALA A 34 -5.592 2.257 -6.327 1.00 0.00 C ATOM 0 H ALA A 34 -4.312 3.301 -4.508 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.912 0.679 -5.072 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.079 1.578 -7.027 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.321 2.612 -5.599 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -5.180 3.106 -6.872 1.00 0.00 H new ATOM 342 N ALA A 35 -2.840 1.852 -7.352 1.00 0.00 N ATOM 343 CA ALA A 35 -1.830 1.459 -8.319 1.00 0.00 C ATOM 344 C ALA A 35 -0.766 0.609 -7.621 1.00 0.00 C ATOM 345 O ALA A 35 -0.408 -0.464 -8.104 1.00 0.00 O ATOM 346 CB ALA A 35 -1.240 2.707 -8.977 1.00 0.00 C ATOM 0 H ALA A 35 -3.050 2.850 -7.337 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.271 0.852 -9.110 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.482 2.412 -9.703 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.031 3.260 -9.483 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.786 3.340 -8.215 1.00 0.00 H new ATOM 352 N ILE A 36 -0.290 1.121 -6.496 1.00 0.00 N ATOM 353 CA ILE A 36 0.726 0.423 -5.727 1.00 0.00 C ATOM 354 C ILE A 36 0.300 -1.033 -5.531 1.00 0.00 C ATOM 355 O ILE A 36 1.017 -1.952 -5.925 1.00 0.00 O ATOM 356 CB ILE A 36 1.009 1.162 -4.417 1.00 0.00 C ATOM 357 CG1 ILE A 36 1.487 2.591 -4.686 1.00 0.00 C ATOM 358 CG2 ILE A 36 1.998 0.381 -3.550 1.00 0.00 C ATOM 359 CD1 ILE A 36 1.808 3.317 -3.378 1.00 0.00 C ATOM 0 H ILE A 36 -0.589 2.011 -6.098 1.00 0.00 H new ATOM 0 HA ILE A 36 1.671 0.409 -6.269 1.00 0.00 H new ATOM 0 HB ILE A 36 0.077 1.234 -3.857 1.00 0.00 H new ATOM 0 HG12 ILE A 36 2.373 2.569 -5.321 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.718 3.139 -5.231 1.00 0.00 H new ATOM 0 HG21 ILE A 36 2.182 0.928 -2.625 1.00 0.00 H new ATOM 0 HG22 ILE A 36 1.582 -0.599 -3.316 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.936 0.256 -4.091 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.145 4.330 -3.597 1.00 0.00 H new ATOM 0 HD12 ILE A 36 0.914 3.359 -2.756 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.594 2.780 -2.847 1.00 0.00 H new ATOM 371 N ARG A 37 -0.865 -1.199 -4.922 1.00 0.00 N ATOM 372 CA ARG A 37 -1.395 -2.528 -4.670 1.00 0.00 C ATOM 373 C ARG A 37 -1.607 -3.275 -5.988 1.00 0.00 C ATOM 374 O ARG A 37 -0.974 -4.301 -6.233 1.00 0.00 O ATOM 375 CB ARG A 37 -2.723 -2.457 -3.913 1.00 0.00 C ATOM 376 CG ARG A 37 -3.043 -3.793 -3.240 1.00 0.00 C ATOM 377 CD ARG A 37 -4.438 -4.285 -3.632 1.00 0.00 C ATOM 378 NE ARG A 37 -5.136 -4.827 -2.445 1.00 0.00 N ATOM 379 CZ ARG A 37 -5.615 -4.073 -1.446 1.00 0.00 C ATOM 380 NH1 ARG A 37 -5.474 -2.741 -1.484 1.00 0.00 N ATOM 381 NH2 ARG A 37 -6.234 -4.651 -0.407 1.00 0.00 N ATOM 0 H ARG A 37 -1.457 -0.435 -4.596 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.669 -3.063 -4.058 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -2.675 -1.669 -3.161 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.525 -2.192 -4.602 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -2.298 -4.536 -3.526 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.984 -3.682 -2.157 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -5.015 -3.465 -4.060 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -4.359 -5.054 -4.400 1.00 0.00 H new ATOM 0 HE ARG A 37 -5.260 -5.838 -2.383 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -5.002 -2.300 -2.274 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -5.839 -2.168 -0.723 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -6.341 -5.665 -0.377 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -6.598 -4.077 0.353 1.00 0.00 H new ATOM 395 N ALA A 38 -2.499 -2.731 -6.803 1.00 0.00 N ATOM 396 CA ALA A 38 -2.801 -3.333 -8.090 1.00 0.00 C ATOM 397 C ALA A 38 -1.503 -3.815 -8.741 1.00 0.00 C ATOM 398 O ALA A 38 -1.481 -4.859 -9.391 1.00 0.00 O ATOM 399 CB ALA A 38 -3.551 -2.324 -8.962 1.00 0.00 C ATOM 0 H ALA A 38 -3.022 -1.880 -6.597 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.448 -4.201 -7.965 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.778 -2.775 -9.928 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.480 -2.036 -8.469 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -2.931 -1.440 -9.111 1.00 0.00 H new ATOM 405 N LYS A 39 -0.453 -3.031 -8.543 1.00 0.00 N ATOM 406 CA LYS A 39 0.846 -3.365 -9.103 1.00 0.00 C ATOM 407 C LYS A 39 1.403 -4.598 -8.387 1.00 0.00 C ATOM 408 O LYS A 39 1.477 -5.678 -8.971 1.00 0.00 O ATOM 409 CB LYS A 39 1.777 -2.153 -9.054 1.00 0.00 C ATOM 410 CG LYS A 39 1.383 -1.116 -10.108 1.00 0.00 C ATOM 411 CD LYS A 39 2.506 -0.914 -11.127 1.00 0.00 C ATOM 412 CE LYS A 39 2.280 0.356 -11.948 1.00 0.00 C ATOM 413 NZ LYS A 39 3.481 1.221 -11.906 1.00 0.00 N ATOM 0 H LYS A 39 -0.475 -2.166 -8.003 1.00 0.00 H new ATOM 0 HA LYS A 39 0.752 -3.624 -10.158 1.00 0.00 H new ATOM 0 HB2 LYS A 39 1.740 -1.701 -8.063 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.806 -2.473 -9.220 1.00 0.00 H new ATOM 0 HG2 LYS A 39 0.477 -1.439 -10.620 1.00 0.00 H new ATOM 0 HG3 LYS A 39 1.154 -0.168 -9.622 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.464 -0.851 -10.610 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.558 -1.776 -11.792 1.00 0.00 H new ATOM 0 HE2 LYS A 39 2.050 0.093 -12.980 1.00 0.00 H new ATOM 0 HE3 LYS A 39 1.419 0.900 -11.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 3.311 2.079 -12.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 3.683 1.487 -10.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 4.294 0.705 -12.299 1.00 0.00 H new ATOM 427 N LEU A 40 1.780 -4.395 -7.134 1.00 0.00 N ATOM 428 CA LEU A 40 2.328 -5.476 -6.333 1.00 0.00 C ATOM 429 C LEU A 40 1.431 -6.708 -6.465 1.00 0.00 C ATOM 430 O LEU A 40 1.886 -7.835 -6.277 1.00 0.00 O ATOM 431 CB LEU A 40 2.537 -5.020 -4.887 1.00 0.00 C ATOM 432 CG LEU A 40 3.441 -3.801 -4.693 1.00 0.00 C ATOM 433 CD1 LEU A 40 3.615 -3.478 -3.207 1.00 0.00 C ATOM 434 CD2 LEU A 40 4.784 -3.996 -5.398 1.00 0.00 C ATOM 0 H LEU A 40 1.717 -3.498 -6.653 1.00 0.00 H new ATOM 0 HA LEU A 40 3.315 -5.758 -6.699 1.00 0.00 H new ATOM 0 HB2 LEU A 40 1.562 -4.798 -4.452 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.956 -5.852 -4.321 1.00 0.00 H new ATOM 0 HG LEU A 40 2.957 -2.941 -5.155 1.00 0.00 H new ATOM 0 HD11 LEU A 40 4.262 -2.608 -3.097 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.642 -3.265 -2.765 1.00 0.00 H new ATOM 0 HD13 LEU A 40 4.065 -4.331 -2.700 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.407 -3.115 -5.244 1.00 0.00 H new ATOM 0 HD22 LEU A 40 5.286 -4.872 -4.988 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.617 -4.140 -6.465 1.00 0.00 H new ATOM 446 N GLU A 41 0.171 -6.452 -6.787 1.00 0.00 N ATOM 447 CA GLU A 41 -0.794 -7.526 -6.946 1.00 0.00 C ATOM 448 C GLU A 41 -0.376 -8.450 -8.092 1.00 0.00 C ATOM 449 O GLU A 41 -0.431 -9.672 -7.961 1.00 0.00 O ATOM 450 CB GLU A 41 -2.201 -6.970 -7.176 1.00 0.00 C ATOM 451 CG GLU A 41 -2.977 -6.880 -5.861 1.00 0.00 C ATOM 452 CD GLU A 41 -4.476 -6.721 -6.119 1.00 0.00 C ATOM 453 OE1 GLU A 41 -4.816 -6.271 -7.234 1.00 0.00 O ATOM 454 OE2 GLU A 41 -5.250 -7.054 -5.194 1.00 0.00 O ATOM 0 H GLU A 41 -0.203 -5.516 -6.942 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.815 -8.108 -6.025 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -2.135 -5.982 -7.632 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -2.738 -7.609 -7.876 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -2.800 -7.777 -5.268 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -2.613 -6.035 -5.277 1.00 0.00 H new ATOM 461 N GLN A 42 0.033 -7.831 -9.190 1.00 0.00 N ATOM 462 CA GLN A 42 0.461 -8.582 -10.357 1.00 0.00 C ATOM 463 C GLN A 42 1.986 -8.554 -10.478 1.00 0.00 C ATOM 464 O GLN A 42 2.553 -9.184 -11.369 1.00 0.00 O ATOM 465 CB GLN A 42 -0.200 -8.043 -11.628 1.00 0.00 C ATOM 466 CG GLN A 42 0.172 -6.577 -11.860 1.00 0.00 C ATOM 467 CD GLN A 42 -0.369 -6.080 -13.202 1.00 0.00 C ATOM 468 OE1 GLN A 42 -0.960 -6.818 -13.974 1.00 0.00 O ATOM 469 NE2 GLN A 42 -0.133 -4.793 -13.437 1.00 0.00 N ATOM 0 H GLN A 42 0.077 -6.817 -9.296 1.00 0.00 H new ATOM 0 HA GLN A 42 0.146 -9.618 -10.233 1.00 0.00 H new ATOM 0 HB2 GLN A 42 0.110 -8.641 -12.485 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -1.283 -8.139 -11.548 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -0.229 -5.964 -11.053 1.00 0.00 H new ATOM 0 HG3 GLN A 42 1.256 -6.465 -11.837 1.00 0.00 H new ATOM 0 HE21 GLN A 42 0.368 -4.232 -12.748 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -0.453 -4.366 -14.307 1.00 0.00 H new ATOM 478 N ALA A 43 2.606 -7.817 -9.568 1.00 0.00 N ATOM 479 CA ALA A 43 4.054 -7.698 -9.562 1.00 0.00 C ATOM 480 C ALA A 43 4.635 -8.651 -8.515 1.00 0.00 C ATOM 481 O ALA A 43 5.849 -8.830 -8.440 1.00 0.00 O ATOM 482 CB ALA A 43 4.446 -6.241 -9.304 1.00 0.00 C ATOM 0 H ALA A 43 2.132 -7.296 -8.830 1.00 0.00 H new ATOM 0 HA ALA A 43 4.466 -7.980 -10.531 1.00 0.00 H new ATOM 0 HB1 ALA A 43 5.532 -6.152 -9.299 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.033 -5.609 -10.090 1.00 0.00 H new ATOM 0 HB3 ALA A 43 4.052 -5.924 -8.339 1.00 0.00 H new ATOM 488 N LEU A 44 3.739 -9.239 -7.735 1.00 0.00 N ATOM 489 CA LEU A 44 4.148 -10.169 -6.696 1.00 0.00 C ATOM 490 C LEU A 44 3.098 -11.275 -6.567 1.00 0.00 C ATOM 491 O LEU A 44 3.438 -12.456 -6.519 1.00 0.00 O ATOM 492 CB LEU A 44 4.422 -9.425 -5.388 1.00 0.00 C ATOM 493 CG LEU A 44 5.587 -8.434 -5.411 1.00 0.00 C ATOM 494 CD1 LEU A 44 5.569 -7.537 -4.172 1.00 0.00 C ATOM 495 CD2 LEU A 44 6.923 -9.162 -5.573 1.00 0.00 C ATOM 0 H LEU A 44 2.732 -9.089 -7.802 1.00 0.00 H new ATOM 0 HA LEU A 44 5.088 -10.651 -6.964 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.518 -8.886 -5.104 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.613 -10.161 -4.607 1.00 0.00 H new ATOM 0 HG LEU A 44 5.467 -7.786 -6.279 1.00 0.00 H new ATOM 0 HD11 LEU A 44 6.408 -6.842 -4.214 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.635 -6.977 -4.142 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.652 -8.152 -3.276 1.00 0.00 H new ATOM 0 HD21 LEU A 44 7.735 -8.434 -5.586 1.00 0.00 H new ATOM 0 HD22 LEU A 44 7.066 -9.850 -4.740 1.00 0.00 H new ATOM 0 HD23 LEU A 44 6.922 -9.721 -6.509 1.00 0.00 H new ATOM 507 N SER A 45 1.843 -10.852 -6.514 1.00 0.00 N ATOM 508 CA SER A 45 0.742 -11.792 -6.391 1.00 0.00 C ATOM 509 C SER A 45 0.849 -12.554 -5.069 1.00 0.00 C ATOM 510 O SER A 45 0.944 -13.781 -5.061 1.00 0.00 O ATOM 511 CB SER A 45 0.718 -12.770 -7.567 1.00 0.00 C ATOM 512 OG SER A 45 -0.600 -12.971 -8.068 1.00 0.00 O ATOM 0 H SER A 45 1.565 -9.872 -6.554 1.00 0.00 H new ATOM 0 HA SER A 45 -0.191 -11.228 -6.403 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.356 -12.392 -8.366 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.136 -13.726 -7.252 1.00 0.00 H new ATOM 0 HG SER A 45 -0.572 -13.600 -8.819 1.00 0.00 H new ATOM 518 N PRO A 46 0.832 -11.776 -3.954 1.00 0.00 N ATOM 519 CA PRO A 46 0.926 -12.365 -2.629 1.00 0.00 C ATOM 520 C PRO A 46 -0.393 -13.029 -2.229 1.00 0.00 C ATOM 521 O PRO A 46 -1.318 -13.117 -3.035 1.00 0.00 O ATOM 522 CB PRO A 46 1.313 -11.215 -1.714 1.00 0.00 C ATOM 523 CG PRO A 46 0.968 -9.944 -2.473 1.00 0.00 C ATOM 524 CD PRO A 46 0.721 -10.321 -3.925 1.00 0.00 C ATOM 0 HA PRO A 46 1.665 -13.165 -2.576 1.00 0.00 H new ATOM 0 HB2 PRO A 46 0.769 -11.266 -0.771 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.375 -11.249 -1.472 1.00 0.00 H new ATOM 0 HG2 PRO A 46 0.083 -9.472 -2.045 1.00 0.00 H new ATOM 0 HG3 PRO A 46 1.782 -9.222 -2.399 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -0.264 -9.992 -4.257 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.452 -9.855 -4.585 1.00 0.00 H new ATOM 532 N GLU A 47 -0.438 -13.480 -0.983 1.00 0.00 N ATOM 533 CA GLU A 47 -1.628 -14.133 -0.467 1.00 0.00 C ATOM 534 C GLU A 47 -2.446 -13.155 0.380 1.00 0.00 C ATOM 535 O GLU A 47 -3.649 -13.338 0.556 1.00 0.00 O ATOM 536 CB GLU A 47 -1.263 -15.382 0.338 1.00 0.00 C ATOM 537 CG GLU A 47 -0.477 -16.376 -0.519 1.00 0.00 C ATOM 538 CD GLU A 47 -1.366 -17.541 -0.961 1.00 0.00 C ATOM 539 OE1 GLU A 47 -2.012 -18.132 -0.069 1.00 0.00 O ATOM 540 OE2 GLU A 47 -1.379 -17.813 -2.181 1.00 0.00 O ATOM 0 H GLU A 47 0.331 -13.406 -0.317 1.00 0.00 H new ATOM 0 HA GLU A 47 -2.239 -14.451 -1.312 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.671 -15.098 1.208 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.170 -15.856 0.712 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.075 -15.868 -1.395 1.00 0.00 H new ATOM 0 HG3 GLU A 47 0.373 -16.757 0.047 1.00 0.00 H new ATOM 547 N VAL A 48 -1.759 -12.139 0.880 1.00 0.00 N ATOM 548 CA VAL A 48 -2.407 -11.132 1.704 1.00 0.00 C ATOM 549 C VAL A 48 -1.755 -9.772 1.445 1.00 0.00 C ATOM 550 O VAL A 48 -0.632 -9.525 1.881 1.00 0.00 O ATOM 551 CB VAL A 48 -2.357 -11.548 3.175 1.00 0.00 C ATOM 552 CG1 VAL A 48 -3.240 -10.638 4.032 1.00 0.00 C ATOM 553 CG2 VAL A 48 -2.756 -13.015 3.343 1.00 0.00 C ATOM 0 H VAL A 48 -0.761 -11.991 0.731 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.461 -11.043 1.441 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.329 -11.439 3.520 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.187 -10.955 5.073 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.891 -9.609 3.948 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -4.272 -10.701 3.686 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.712 -13.285 4.398 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.771 -13.161 2.973 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -2.070 -13.646 2.778 1.00 0.00 H new ATOM 563 N LEU A 49 -2.488 -8.925 0.737 1.00 0.00 N ATOM 564 CA LEU A 49 -1.996 -7.596 0.415 1.00 0.00 C ATOM 565 C LEU A 49 -2.892 -6.550 1.081 1.00 0.00 C ATOM 566 O LEU A 49 -4.018 -6.322 0.642 1.00 0.00 O ATOM 567 CB LEU A 49 -1.870 -7.424 -1.100 1.00 0.00 C ATOM 568 CG LEU A 49 -0.474 -7.082 -1.623 1.00 0.00 C ATOM 569 CD1 LEU A 49 -0.360 -7.380 -3.119 1.00 0.00 C ATOM 570 CD2 LEU A 49 -0.106 -5.633 -1.297 1.00 0.00 C ATOM 0 H LEU A 49 -3.419 -9.133 0.377 1.00 0.00 H new ATOM 0 HA LEU A 49 -0.991 -7.455 0.813 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -2.200 -8.346 -1.579 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.557 -6.638 -1.415 1.00 0.00 H new ATOM 0 HG LEU A 49 0.247 -7.720 -1.112 1.00 0.00 H new ATOM 0 HD11 LEU A 49 0.642 -7.128 -3.465 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.549 -8.439 -3.294 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.093 -6.786 -3.665 1.00 0.00 H new ATOM 0 HD21 LEU A 49 0.891 -5.416 -1.680 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -0.827 -4.961 -1.762 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.119 -5.488 -0.217 1.00 0.00 H new ATOM 582 N GLU A 50 -2.357 -5.941 2.129 1.00 0.00 N ATOM 583 CA GLU A 50 -3.094 -4.924 2.860 1.00 0.00 C ATOM 584 C GLU A 50 -2.336 -3.596 2.831 1.00 0.00 C ATOM 585 O GLU A 50 -1.173 -3.532 3.225 1.00 0.00 O ATOM 586 CB GLU A 50 -3.364 -5.370 4.298 1.00 0.00 C ATOM 587 CG GLU A 50 -4.557 -6.326 4.362 1.00 0.00 C ATOM 588 CD GLU A 50 -5.870 -5.556 4.519 1.00 0.00 C ATOM 589 OE1 GLU A 50 -6.268 -4.905 3.529 1.00 0.00 O ATOM 590 OE2 GLU A 50 -6.445 -5.635 5.626 1.00 0.00 O ATOM 0 H GLU A 50 -1.422 -6.132 2.489 1.00 0.00 H new ATOM 0 HA GLU A 50 -4.058 -4.780 2.372 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -2.479 -5.860 4.702 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -3.559 -4.498 4.922 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -4.592 -6.930 3.456 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.432 -7.013 5.199 1.00 0.00 H new ATOM 597 N LEU A 51 -3.027 -2.567 2.360 1.00 0.00 N ATOM 598 CA LEU A 51 -2.433 -1.244 2.274 1.00 0.00 C ATOM 599 C LEU A 51 -3.324 -0.241 3.011 1.00 0.00 C ATOM 600 O LEU A 51 -4.549 -0.344 2.965 1.00 0.00 O ATOM 601 CB LEU A 51 -2.164 -0.871 0.815 1.00 0.00 C ATOM 602 CG LEU A 51 -0.956 0.035 0.566 1.00 0.00 C ATOM 603 CD1 LEU A 51 -0.603 0.082 -0.922 1.00 0.00 C ATOM 604 CD2 LEU A 51 -1.190 1.432 1.144 1.00 0.00 C ATOM 0 H LEU A 51 -3.992 -2.623 2.034 1.00 0.00 H new ATOM 0 HA LEU A 51 -1.461 -1.230 2.767 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -2.027 -1.790 0.245 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -3.051 -0.378 0.417 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.098 -0.389 1.087 1.00 0.00 H new ATOM 0 HD11 LEU A 51 0.259 0.733 -1.071 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -0.364 -0.923 -1.271 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.452 0.469 -1.485 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -0.317 2.056 0.953 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -2.065 1.879 0.672 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -1.355 1.358 2.219 1.00 0.00 H new ATOM 616 N ARG A 52 -2.674 0.705 3.672 1.00 0.00 N ATOM 617 CA ARG A 52 -3.392 1.725 4.417 1.00 0.00 C ATOM 618 C ARG A 52 -2.626 3.049 4.378 1.00 0.00 C ATOM 619 O ARG A 52 -1.424 3.067 4.118 1.00 0.00 O ATOM 620 CB ARG A 52 -3.594 1.304 5.874 1.00 0.00 C ATOM 621 CG ARG A 52 -4.690 0.242 5.990 1.00 0.00 C ATOM 622 CD ARG A 52 -6.073 0.854 5.764 1.00 0.00 C ATOM 623 NE ARG A 52 -6.615 1.367 7.042 1.00 0.00 N ATOM 624 CZ ARG A 52 -7.014 0.587 8.056 1.00 0.00 C ATOM 625 NH1 ARG A 52 -6.936 -0.746 7.947 1.00 0.00 N ATOM 626 NH2 ARG A 52 -7.492 1.141 9.179 1.00 0.00 N ATOM 0 H ARG A 52 -1.658 0.787 3.707 1.00 0.00 H new ATOM 0 HA ARG A 52 -4.368 1.852 3.949 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -2.659 0.913 6.276 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -3.860 2.174 6.474 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -4.514 -0.548 5.260 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -4.650 -0.221 6.976 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -6.007 1.663 5.037 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -6.747 0.105 5.348 1.00 0.00 H new ATOM 0 HE ARG A 52 -6.690 2.378 7.158 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -6.573 -1.167 7.092 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -7.240 -1.339 8.719 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -7.552 2.156 9.262 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -7.796 0.548 9.951 1.00 0.00 H new ATOM 794 N THR A 66 2.290 10.831 1.847 1.00 0.00 N ATOM 795 CA THR A 66 3.715 10.548 1.840 1.00 0.00 C ATOM 796 C THR A 66 4.014 9.297 2.668 1.00 0.00 C ATOM 797 O THR A 66 4.763 8.423 2.232 1.00 0.00 O ATOM 798 CB THR A 66 4.449 11.795 2.337 1.00 0.00 C ATOM 799 OG1 THR A 66 4.246 11.777 3.748 1.00 0.00 O ATOM 800 CG2 THR A 66 3.775 13.091 1.880 1.00 0.00 C ATOM 0 HA THR A 66 4.068 10.326 0.833 1.00 0.00 H new ATOM 0 HB THR A 66 5.479 11.777 1.982 1.00 0.00 H new ATOM 0 HG1 THR A 66 4.691 12.551 4.152 1.00 0.00 H new ATOM 0 HG21 THR A 66 4.335 13.946 2.259 1.00 0.00 H new ATOM 0 HG22 THR A 66 3.754 13.126 0.791 1.00 0.00 H new ATOM 0 HG23 THR A 66 2.756 13.126 2.264 1.00 0.00 H new ATOM 808 N HIS A 67 3.414 9.250 3.848 1.00 0.00 N ATOM 809 CA HIS A 67 3.606 8.120 4.742 1.00 0.00 C ATOM 810 C HIS A 67 2.533 7.063 4.471 1.00 0.00 C ATOM 811 O HIS A 67 1.348 7.305 4.697 1.00 0.00 O ATOM 812 CB HIS A 67 3.631 8.580 6.201 1.00 0.00 C ATOM 813 CG HIS A 67 4.739 9.555 6.519 1.00 0.00 C ATOM 814 ND1 HIS A 67 4.764 10.310 7.678 1.00 0.00 N ATOM 815 CD2 HIS A 67 5.861 9.889 5.818 1.00 0.00 C ATOM 816 CE1 HIS A 67 5.854 11.062 7.664 1.00 0.00 C ATOM 817 NE2 HIS A 67 6.532 10.800 6.510 1.00 0.00 N ATOM 0 H HIS A 67 2.794 9.976 4.206 1.00 0.00 H new ATOM 0 HA HIS A 67 4.576 7.660 4.550 1.00 0.00 H new ATOM 0 HB2 HIS A 67 2.674 9.043 6.442 1.00 0.00 H new ATOM 0 HB3 HIS A 67 3.734 7.707 6.845 1.00 0.00 H new ATOM 0 HD2 HIS A 67 6.153 9.481 4.862 1.00 0.00 H new ATOM 0 HE1 HIS A 67 6.153 11.760 8.432 1.00 0.00 H new ATOM 0 HE2 HIS A 67 7.411 11.233 6.226 1.00 0.00 H new ATOM 825 N PHE A 68 2.987 5.915 3.992 1.00 0.00 N ATOM 826 CA PHE A 68 2.081 4.820 3.688 1.00 0.00 C ATOM 827 C PHE A 68 2.520 3.534 4.391 1.00 0.00 C ATOM 828 O PHE A 68 3.626 3.460 4.925 1.00 0.00 O ATOM 829 CB PHE A 68 2.133 4.603 2.174 1.00 0.00 C ATOM 830 CG PHE A 68 0.969 5.242 1.414 1.00 0.00 C ATOM 831 CD1 PHE A 68 -0.302 4.807 1.626 1.00 0.00 C ATOM 832 CD2 PHE A 68 1.205 6.244 0.525 1.00 0.00 C ATOM 833 CE1 PHE A 68 -1.382 5.399 0.921 1.00 0.00 C ATOM 834 CE2 PHE A 68 0.125 6.836 -0.180 1.00 0.00 C ATOM 835 CZ PHE A 68 -1.146 6.402 0.032 1.00 0.00 C ATOM 0 H PHE A 68 3.971 5.719 3.807 1.00 0.00 H new ATOM 0 HA PHE A 68 1.075 5.064 4.030 1.00 0.00 H new ATOM 0 HB2 PHE A 68 3.070 5.008 1.791 1.00 0.00 H new ATOM 0 HB3 PHE A 68 2.142 3.532 1.971 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -0.489 4.011 2.331 1.00 0.00 H new ATOM 0 HD2 PHE A 68 2.214 6.589 0.356 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -2.391 5.054 1.090 1.00 0.00 H new ATOM 0 HE2 PHE A 68 0.313 7.632 -0.885 1.00 0.00 H new ATOM 0 HZ PHE A 68 -1.968 6.853 -0.505 1.00 0.00 H new ATOM 845 N ARG A 69 1.631 2.552 4.368 1.00 0.00 N ATOM 846 CA ARG A 69 1.912 1.273 4.997 1.00 0.00 C ATOM 847 C ARG A 69 1.208 0.144 4.242 1.00 0.00 C ATOM 848 O ARG A 69 -0.007 0.183 4.051 1.00 0.00 O ATOM 849 CB ARG A 69 1.454 1.264 6.457 1.00 0.00 C ATOM 850 CG ARG A 69 2.470 0.542 7.345 1.00 0.00 C ATOM 851 CD ARG A 69 1.782 -0.109 8.547 1.00 0.00 C ATOM 852 NE ARG A 69 1.830 0.802 9.712 1.00 0.00 N ATOM 853 CZ ARG A 69 0.931 1.767 9.950 1.00 0.00 C ATOM 854 NH1 ARG A 69 -0.092 1.952 9.104 1.00 0.00 N ATOM 855 NH2 ARG A 69 1.054 2.546 11.033 1.00 0.00 N ATOM 0 H ARG A 69 0.715 2.616 3.923 1.00 0.00 H new ATOM 0 HA ARG A 69 2.991 1.118 4.966 1.00 0.00 H new ATOM 0 HB2 ARG A 69 1.322 2.288 6.807 1.00 0.00 H new ATOM 0 HB3 ARG A 69 0.484 0.773 6.535 1.00 0.00 H new ATOM 0 HG2 ARG A 69 2.991 -0.219 6.764 1.00 0.00 H new ATOM 0 HG3 ARG A 69 3.223 1.250 7.692 1.00 0.00 H new ATOM 0 HD2 ARG A 69 0.746 -0.343 8.301 1.00 0.00 H new ATOM 0 HD3 ARG A 69 2.273 -1.051 8.791 1.00 0.00 H new ATOM 0 HE ARG A 69 2.596 0.688 10.376 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -0.186 1.359 8.280 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -0.777 2.686 9.284 1.00 0.00 H new ATOM 0 HH21 ARG A 69 1.832 2.405 11.677 1.00 0.00 H new ATOM 0 HH22 ARG A 69 0.369 3.280 11.213 1.00 0.00 H new ATOM 869 N VAL A 70 2.000 -0.836 3.832 1.00 0.00 N ATOM 870 CA VAL A 70 1.468 -1.974 3.102 1.00 0.00 C ATOM 871 C VAL A 70 1.952 -3.268 3.760 1.00 0.00 C ATOM 872 O VAL A 70 3.004 -3.289 4.397 1.00 0.00 O ATOM 873 CB VAL A 70 1.853 -1.874 1.625 1.00 0.00 C ATOM 874 CG1 VAL A 70 3.252 -2.444 1.383 1.00 0.00 C ATOM 875 CG2 VAL A 70 0.817 -2.570 0.740 1.00 0.00 C ATOM 0 H VAL A 70 3.007 -0.865 3.992 1.00 0.00 H new ATOM 0 HA VAL A 70 0.379 -1.978 3.141 1.00 0.00 H new ATOM 0 HB VAL A 70 1.870 -0.818 1.354 1.00 0.00 H new ATOM 0 HG11 VAL A 70 3.501 -2.361 0.325 1.00 0.00 H new ATOM 0 HG12 VAL A 70 3.979 -1.885 1.972 1.00 0.00 H new ATOM 0 HG13 VAL A 70 3.274 -3.493 1.679 1.00 0.00 H new ATOM 0 HG21 VAL A 70 1.115 -2.484 -0.305 1.00 0.00 H new ATOM 0 HG22 VAL A 70 0.753 -3.623 1.014 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -0.156 -2.099 0.880 1.00 0.00 H new ATOM 885 N ALA A 71 1.160 -4.315 3.583 1.00 0.00 N ATOM 886 CA ALA A 71 1.494 -5.610 4.151 1.00 0.00 C ATOM 887 C ALA A 71 1.386 -6.682 3.065 1.00 0.00 C ATOM 888 O ALA A 71 0.290 -7.146 2.753 1.00 0.00 O ATOM 889 CB ALA A 71 0.581 -5.895 5.345 1.00 0.00 C ATOM 0 H ALA A 71 0.288 -4.293 3.054 1.00 0.00 H new ATOM 0 HA ALA A 71 2.521 -5.615 4.518 1.00 0.00 H new ATOM 0 HB1 ALA A 71 0.832 -6.867 5.771 1.00 0.00 H new ATOM 0 HB2 ALA A 71 0.718 -5.121 6.100 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -0.458 -5.901 5.015 1.00 0.00 H new ATOM 895 N VAL A 72 2.538 -7.045 2.519 1.00 0.00 N ATOM 896 CA VAL A 72 2.586 -8.054 1.475 1.00 0.00 C ATOM 897 C VAL A 72 2.873 -9.419 2.103 1.00 0.00 C ATOM 898 O VAL A 72 3.739 -9.538 2.969 1.00 0.00 O ATOM 899 CB VAL A 72 3.612 -7.657 0.411 1.00 0.00 C ATOM 900 CG1 VAL A 72 5.035 -7.735 0.967 1.00 0.00 C ATOM 901 CG2 VAL A 72 3.464 -8.522 -0.842 1.00 0.00 C ATOM 0 H VAL A 72 3.445 -6.658 2.780 1.00 0.00 H new ATOM 0 HA VAL A 72 1.623 -8.126 0.969 1.00 0.00 H new ATOM 0 HB VAL A 72 3.419 -6.622 0.128 1.00 0.00 H new ATOM 0 HG11 VAL A 72 5.745 -7.448 0.191 1.00 0.00 H new ATOM 0 HG12 VAL A 72 5.132 -7.058 1.816 1.00 0.00 H new ATOM 0 HG13 VAL A 72 5.244 -8.755 1.291 1.00 0.00 H new ATOM 0 HG21 VAL A 72 4.205 -8.220 -1.582 1.00 0.00 H new ATOM 0 HG22 VAL A 72 3.618 -9.569 -0.581 1.00 0.00 H new ATOM 0 HG23 VAL A 72 2.464 -8.394 -1.256 1.00 0.00 H new ATOM 911 N VAL A 73 2.130 -10.415 1.643 1.00 0.00 N ATOM 912 CA VAL A 73 2.294 -11.767 2.149 1.00 0.00 C ATOM 913 C VAL A 73 2.517 -12.723 0.975 1.00 0.00 C ATOM 914 O VAL A 73 1.561 -13.253 0.411 1.00 0.00 O ATOM 915 CB VAL A 73 1.091 -12.152 3.013 1.00 0.00 C ATOM 916 CG1 VAL A 73 1.199 -13.602 3.487 1.00 0.00 C ATOM 917 CG2 VAL A 73 0.940 -11.197 4.199 1.00 0.00 C ATOM 0 H VAL A 73 1.413 -10.312 0.925 1.00 0.00 H new ATOM 0 HA VAL A 73 3.172 -11.830 2.791 1.00 0.00 H new ATOM 0 HB VAL A 73 0.195 -12.066 2.398 1.00 0.00 H new ATOM 0 HG11 VAL A 73 0.332 -13.850 4.099 1.00 0.00 H new ATOM 0 HG12 VAL A 73 1.235 -14.265 2.623 1.00 0.00 H new ATOM 0 HG13 VAL A 73 2.107 -13.725 4.077 1.00 0.00 H new ATOM 0 HG21 VAL A 73 0.078 -11.493 4.797 1.00 0.00 H new ATOM 0 HG22 VAL A 73 1.839 -11.236 4.814 1.00 0.00 H new ATOM 0 HG23 VAL A 73 0.796 -10.181 3.832 1.00 0.00 H new ATOM 927 N SER A 74 3.785 -12.914 0.642 1.00 0.00 N ATOM 928 CA SER A 74 4.145 -13.796 -0.455 1.00 0.00 C ATOM 929 C SER A 74 5.344 -14.661 -0.058 1.00 0.00 C ATOM 930 O SER A 74 6.019 -14.376 0.929 1.00 0.00 O ATOM 931 CB SER A 74 4.462 -13.000 -1.722 1.00 0.00 C ATOM 932 OG SER A 74 3.738 -13.481 -2.851 1.00 0.00 O ATOM 0 H SER A 74 4.576 -12.473 1.112 1.00 0.00 H new ATOM 0 HA SER A 74 3.293 -14.441 -0.668 1.00 0.00 H new ATOM 0 HB2 SER A 74 4.223 -11.949 -1.559 1.00 0.00 H new ATOM 0 HB3 SER A 74 5.531 -13.055 -1.927 1.00 0.00 H new ATOM 0 HG SER A 74 3.967 -12.945 -3.639 1.00 0.00 H new ATOM 938 N SER A 75 5.571 -15.700 -0.848 1.00 0.00 N ATOM 939 CA SER A 75 6.676 -16.608 -0.592 1.00 0.00 C ATOM 940 C SER A 75 7.963 -16.051 -1.203 1.00 0.00 C ATOM 941 O SER A 75 9.054 -16.541 -0.914 1.00 0.00 O ATOM 942 CB SER A 75 6.383 -18.003 -1.150 1.00 0.00 C ATOM 943 OG SER A 75 6.228 -18.970 -0.115 1.00 0.00 O ATOM 0 H SER A 75 5.008 -15.933 -1.666 1.00 0.00 H new ATOM 0 HA SER A 75 6.803 -16.697 0.487 1.00 0.00 H new ATOM 0 HB2 SER A 75 5.476 -17.969 -1.753 1.00 0.00 H new ATOM 0 HB3 SER A 75 7.194 -18.307 -1.811 1.00 0.00 H new ATOM 0 HG SER A 75 7.090 -19.401 0.062 1.00 0.00 H new ATOM 949 N ARG A 76 7.793 -15.036 -2.037 1.00 0.00 N ATOM 950 CA ARG A 76 8.928 -14.408 -2.692 1.00 0.00 C ATOM 951 C ARG A 76 10.004 -14.052 -1.663 1.00 0.00 C ATOM 952 O ARG A 76 11.195 -14.225 -1.920 1.00 0.00 O ATOM 953 CB ARG A 76 8.503 -13.139 -3.434 1.00 0.00 C ATOM 954 CG ARG A 76 7.806 -13.482 -4.751 1.00 0.00 C ATOM 955 CD ARG A 76 8.758 -13.310 -5.937 1.00 0.00 C ATOM 956 NE ARG A 76 9.933 -14.195 -5.775 1.00 0.00 N ATOM 957 CZ ARG A 76 11.137 -13.950 -6.309 1.00 0.00 C ATOM 958 NH1 ARG A 76 11.332 -12.845 -7.043 1.00 0.00 N ATOM 959 NH2 ARG A 76 12.146 -14.809 -6.110 1.00 0.00 N ATOM 0 H ARG A 76 6.887 -14.633 -2.274 1.00 0.00 H new ATOM 0 HA ARG A 76 9.330 -15.120 -3.413 1.00 0.00 H new ATOM 0 HB2 ARG A 76 7.832 -12.553 -2.805 1.00 0.00 H new ATOM 0 HB3 ARG A 76 9.377 -12.519 -3.632 1.00 0.00 H new ATOM 0 HG2 ARG A 76 7.443 -14.509 -4.718 1.00 0.00 H new ATOM 0 HG3 ARG A 76 6.935 -12.840 -4.883 1.00 0.00 H new ATOM 0 HD2 ARG A 76 8.240 -13.546 -6.867 1.00 0.00 H new ATOM 0 HD3 ARG A 76 9.081 -12.271 -6.007 1.00 0.00 H new ATOM 0 HE ARG A 76 9.819 -15.045 -5.222 1.00 0.00 H new ATOM 0 HH11 ARG A 76 10.564 -12.191 -7.195 1.00 0.00 H new ATOM 0 HH12 ARG A 76 12.249 -12.658 -7.450 1.00 0.00 H new ATOM 0 HH21 ARG A 76 11.997 -15.650 -5.552 1.00 0.00 H new ATOM 0 HH22 ARG A 76 13.063 -14.622 -6.517 1.00 0.00 H new ATOM 973 N PHE A 77 9.546 -13.563 -0.520 1.00 0.00 N ATOM 974 CA PHE A 77 10.454 -13.182 0.548 1.00 0.00 C ATOM 975 C PHE A 77 10.726 -14.361 1.484 1.00 0.00 C ATOM 976 O PHE A 77 10.762 -14.196 2.702 1.00 0.00 O ATOM 977 CB PHE A 77 9.771 -12.065 1.339 1.00 0.00 C ATOM 978 CG PHE A 77 9.055 -11.032 0.467 1.00 0.00 C ATOM 979 CD1 PHE A 77 9.758 -10.307 -0.443 1.00 0.00 C ATOM 980 CD2 PHE A 77 7.715 -10.840 0.601 1.00 0.00 C ATOM 981 CE1 PHE A 77 9.093 -9.348 -1.253 1.00 0.00 C ATOM 982 CE2 PHE A 77 7.050 -9.882 -0.209 1.00 0.00 C ATOM 983 CZ PHE A 77 7.754 -9.156 -1.119 1.00 0.00 C ATOM 0 H PHE A 77 8.558 -13.422 -0.310 1.00 0.00 H new ATOM 0 HA PHE A 77 11.407 -12.859 0.128 1.00 0.00 H new ATOM 0 HB2 PHE A 77 9.049 -12.509 2.025 1.00 0.00 H new ATOM 0 HB3 PHE A 77 10.518 -11.556 1.948 1.00 0.00 H new ATOM 0 HD1 PHE A 77 10.822 -10.460 -0.550 1.00 0.00 H new ATOM 0 HD2 PHE A 77 7.157 -11.416 1.324 1.00 0.00 H new ATOM 0 HE1 PHE A 77 9.651 -8.771 -1.975 1.00 0.00 H new ATOM 0 HE2 PHE A 77 5.986 -9.730 -0.103 1.00 0.00 H new ATOM 0 HZ PHE A 77 7.249 -8.427 -1.735 1.00 0.00 H new ATOM 993 N GLU A 78 10.910 -15.526 0.878 1.00 0.00 N ATOM 994 CA GLU A 78 11.177 -16.732 1.642 1.00 0.00 C ATOM 995 C GLU A 78 12.666 -16.829 1.978 1.00 0.00 C ATOM 996 O GLU A 78 13.419 -17.515 1.288 1.00 0.00 O ATOM 997 CB GLU A 78 10.704 -17.976 0.886 1.00 0.00 C ATOM 998 CG GLU A 78 9.307 -18.399 1.347 1.00 0.00 C ATOM 999 CD GLU A 78 9.207 -19.921 1.464 1.00 0.00 C ATOM 1000 OE1 GLU A 78 10.260 -20.541 1.728 1.00 0.00 O ATOM 1001 OE2 GLU A 78 8.079 -20.431 1.287 1.00 0.00 O ATOM 0 H GLU A 78 10.879 -15.659 -0.133 1.00 0.00 H new ATOM 0 HA GLU A 78 10.616 -16.679 2.575 1.00 0.00 H new ATOM 0 HB2 GLU A 78 10.692 -17.773 -0.185 1.00 0.00 H new ATOM 0 HB3 GLU A 78 11.407 -18.793 1.047 1.00 0.00 H new ATOM 0 HG2 GLU A 78 9.084 -17.941 2.311 1.00 0.00 H new ATOM 0 HG3 GLU A 78 8.561 -18.035 0.641 1.00 0.00 H new ATOM 1008 N GLY A 79 13.048 -16.132 3.039 1.00 0.00 N ATOM 1009 CA GLY A 79 14.434 -16.131 3.475 1.00 0.00 C ATOM 1010 C GLY A 79 15.153 -14.863 3.010 1.00 0.00 C ATOM 1011 O GLY A 79 16.050 -14.369 3.692 1.00 0.00 O ATOM 0 H GLY A 79 12.421 -15.564 3.609 1.00 0.00 H new ATOM 0 HA2 GLY A 79 14.477 -16.200 4.562 1.00 0.00 H new ATOM 0 HA3 GLY A 79 14.944 -17.009 3.079 1.00 0.00 H new ATOM 1015 N MET A 80 14.734 -14.373 1.853 1.00 0.00 N ATOM 1016 CA MET A 80 15.327 -13.173 1.289 1.00 0.00 C ATOM 1017 C MET A 80 15.628 -12.145 2.382 1.00 0.00 C ATOM 1018 O MET A 80 14.997 -12.153 3.438 1.00 0.00 O ATOM 1019 CB MET A 80 14.369 -12.562 0.264 1.00 0.00 C ATOM 1020 CG MET A 80 14.352 -13.383 -1.027 1.00 0.00 C ATOM 1021 SD MET A 80 15.214 -12.505 -2.320 1.00 0.00 S ATOM 1022 CE MET A 80 14.013 -11.236 -2.687 1.00 0.00 C ATOM 0 H MET A 80 13.990 -14.786 1.290 1.00 0.00 H new ATOM 0 HA MET A 80 16.264 -13.447 0.805 1.00 0.00 H new ATOM 0 HB2 MET A 80 13.364 -12.515 0.683 1.00 0.00 H new ATOM 0 HB3 MET A 80 14.671 -11.538 0.044 1.00 0.00 H new ATOM 0 HG2 MET A 80 14.822 -14.352 -0.858 1.00 0.00 H new ATOM 0 HG3 MET A 80 13.323 -13.577 -1.331 1.00 0.00 H new ATOM 0 HE1 MET A 80 14.514 -10.270 -2.755 1.00 0.00 H new ATOM 0 HE2 MET A 80 13.526 -11.460 -3.636 1.00 0.00 H new ATOM 0 HE3 MET A 80 13.266 -11.202 -1.894 1.00 0.00 H new ATOM 1032 N SER A 81 16.593 -11.285 2.091 1.00 0.00 N ATOM 1033 CA SER A 81 16.986 -10.253 3.036 1.00 0.00 C ATOM 1034 C SER A 81 15.798 -9.335 3.331 1.00 0.00 C ATOM 1035 O SER A 81 14.785 -9.381 2.635 1.00 0.00 O ATOM 1036 CB SER A 81 18.167 -9.439 2.503 1.00 0.00 C ATOM 1037 OG SER A 81 19.322 -9.572 3.327 1.00 0.00 O ATOM 0 H SER A 81 17.114 -11.282 1.214 1.00 0.00 H new ATOM 0 HA SER A 81 17.302 -10.737 3.960 1.00 0.00 H new ATOM 0 HB2 SER A 81 18.405 -9.765 1.490 1.00 0.00 H new ATOM 0 HB3 SER A 81 17.885 -8.388 2.441 1.00 0.00 H new ATOM 0 HG SER A 81 20.054 -9.039 2.952 1.00 0.00 H new ATOM 1043 N PRO A 82 15.967 -8.501 4.392 1.00 0.00 N ATOM 1044 CA PRO A 82 14.921 -7.573 4.789 1.00 0.00 C ATOM 1045 C PRO A 82 14.845 -6.388 3.824 1.00 0.00 C ATOM 1046 O PRO A 82 13.761 -5.880 3.542 1.00 0.00 O ATOM 1047 CB PRO A 82 15.276 -7.163 6.208 1.00 0.00 C ATOM 1048 CG PRO A 82 16.746 -7.508 6.386 1.00 0.00 C ATOM 1049 CD PRO A 82 17.153 -8.419 5.240 1.00 0.00 C ATOM 0 HA PRO A 82 13.927 -8.019 4.756 1.00 0.00 H new ATOM 0 HB2 PRO A 82 15.103 -6.098 6.362 1.00 0.00 H new ATOM 0 HB3 PRO A 82 14.660 -7.694 6.934 1.00 0.00 H new ATOM 0 HG2 PRO A 82 17.353 -6.603 6.388 1.00 0.00 H new ATOM 0 HG3 PRO A 82 16.909 -8.003 7.343 1.00 0.00 H new ATOM 0 HD2 PRO A 82 18.003 -8.012 4.693 1.00 0.00 H new ATOM 0 HD3 PRO A 82 17.449 -9.403 5.603 1.00 0.00 H new ATOM 1057 N LEU A 83 16.011 -5.981 3.345 1.00 0.00 N ATOM 1058 CA LEU A 83 16.091 -4.864 2.418 1.00 0.00 C ATOM 1059 C LEU A 83 15.586 -5.311 1.044 1.00 0.00 C ATOM 1060 O LEU A 83 14.637 -4.738 0.512 1.00 0.00 O ATOM 1061 CB LEU A 83 17.508 -4.287 2.395 1.00 0.00 C ATOM 1062 CG LEU A 83 17.615 -2.767 2.527 1.00 0.00 C ATOM 1063 CD1 LEU A 83 17.290 -2.077 1.200 1.00 0.00 C ATOM 1064 CD2 LEU A 83 16.738 -2.252 3.670 1.00 0.00 C ATOM 0 H LEU A 83 16.908 -6.404 3.581 1.00 0.00 H new ATOM 0 HA LEU A 83 15.446 -4.049 2.746 1.00 0.00 H new ATOM 0 HB2 LEU A 83 18.078 -4.743 3.204 1.00 0.00 H new ATOM 0 HB3 LEU A 83 17.985 -4.585 1.462 1.00 0.00 H new ATOM 0 HG LEU A 83 18.647 -2.518 2.776 1.00 0.00 H new ATOM 0 HD11 LEU A 83 17.373 -0.997 1.321 1.00 0.00 H new ATOM 0 HD12 LEU A 83 17.991 -2.411 0.435 1.00 0.00 H new ATOM 0 HD13 LEU A 83 16.274 -2.331 0.897 1.00 0.00 H new ATOM 0 HD21 LEU A 83 16.833 -1.169 3.742 1.00 0.00 H new ATOM 0 HD22 LEU A 83 15.698 -2.513 3.476 1.00 0.00 H new ATOM 0 HD23 LEU A 83 17.058 -2.707 4.607 1.00 0.00 H new ATOM 1076 N GLN A 84 16.244 -6.329 0.510 1.00 0.00 N ATOM 1077 CA GLN A 84 15.874 -6.859 -0.791 1.00 0.00 C ATOM 1078 C GLN A 84 14.351 -6.897 -0.935 1.00 0.00 C ATOM 1079 O GLN A 84 13.817 -6.590 -1.999 1.00 0.00 O ATOM 1080 CB GLN A 84 16.481 -8.246 -1.012 1.00 0.00 C ATOM 1081 CG GLN A 84 17.910 -8.140 -1.547 1.00 0.00 C ATOM 1082 CD GLN A 84 18.121 -9.079 -2.737 1.00 0.00 C ATOM 1083 OE1 GLN A 84 18.085 -10.292 -2.617 1.00 0.00 O ATOM 1084 NE2 GLN A 84 18.342 -8.451 -3.889 1.00 0.00 N ATOM 0 H GLN A 84 17.031 -6.801 0.955 1.00 0.00 H new ATOM 0 HA GLN A 84 16.276 -6.197 -1.558 1.00 0.00 H new ATOM 0 HB2 GLN A 84 16.480 -8.801 -0.074 1.00 0.00 H new ATOM 0 HB3 GLN A 84 15.866 -8.808 -1.715 1.00 0.00 H new ATOM 0 HG2 GLN A 84 18.114 -7.113 -1.849 1.00 0.00 H new ATOM 0 HG3 GLN A 84 18.618 -8.386 -0.755 1.00 0.00 H new ATOM 0 HE21 GLN A 84 18.359 -7.432 -3.919 1.00 0.00 H new ATOM 0 HE22 GLN A 84 18.494 -8.989 -4.742 1.00 0.00 H new ATOM 1093 N ARG A 85 13.695 -7.278 0.152 1.00 0.00 N ATOM 1094 CA ARG A 85 12.245 -7.361 0.160 1.00 0.00 C ATOM 1095 C ARG A 85 11.635 -6.042 -0.322 1.00 0.00 C ATOM 1096 O ARG A 85 11.051 -5.983 -1.402 1.00 0.00 O ATOM 1097 CB ARG A 85 11.719 -7.676 1.562 1.00 0.00 C ATOM 1098 CG ARG A 85 11.900 -9.158 1.894 1.00 0.00 C ATOM 1099 CD ARG A 85 11.775 -9.401 3.400 1.00 0.00 C ATOM 1100 NE ARG A 85 12.451 -10.666 3.766 1.00 0.00 N ATOM 1101 CZ ARG A 85 12.676 -11.059 5.027 1.00 0.00 C ATOM 1102 NH1 ARG A 85 12.279 -10.290 6.050 1.00 0.00 N ATOM 1103 NH2 ARG A 85 13.297 -12.223 5.266 1.00 0.00 N ATOM 0 H ARG A 85 14.142 -7.532 1.033 1.00 0.00 H new ATOM 0 HA ARG A 85 11.955 -8.167 -0.514 1.00 0.00 H new ATOM 0 HB2 ARG A 85 12.246 -7.068 2.297 1.00 0.00 H new ATOM 0 HB3 ARG A 85 10.664 -7.411 1.627 1.00 0.00 H new ATOM 0 HG2 ARG A 85 11.152 -9.747 1.363 1.00 0.00 H new ATOM 0 HG3 ARG A 85 12.877 -9.496 1.547 1.00 0.00 H new ATOM 0 HD2 ARG A 85 12.218 -8.570 3.949 1.00 0.00 H new ATOM 0 HD3 ARG A 85 10.723 -9.446 3.684 1.00 0.00 H new ATOM 0 HE ARG A 85 12.765 -11.276 3.011 1.00 0.00 H new ATOM 0 HH11 ARG A 85 11.805 -9.405 5.869 1.00 0.00 H new ATOM 0 HH12 ARG A 85 12.450 -10.590 7.010 1.00 0.00 H new ATOM 0 HH21 ARG A 85 13.598 -12.810 4.488 1.00 0.00 H new ATOM 0 HH22 ARG A 85 13.468 -12.522 6.226 1.00 0.00 H new ATOM 1117 N HIS A 86 11.792 -5.018 0.504 1.00 0.00 N ATOM 1118 CA HIS A 86 11.265 -3.705 0.176 1.00 0.00 C ATOM 1119 C HIS A 86 11.716 -3.307 -1.231 1.00 0.00 C ATOM 1120 O HIS A 86 10.907 -2.861 -2.043 1.00 0.00 O ATOM 1121 CB HIS A 86 11.663 -2.679 1.239 1.00 0.00 C ATOM 1122 CG HIS A 86 10.980 -2.877 2.571 1.00 0.00 C ATOM 1123 ND1 HIS A 86 10.632 -1.824 3.399 1.00 0.00 N ATOM 1124 CD2 HIS A 86 10.585 -4.016 3.209 1.00 0.00 C ATOM 1125 CE1 HIS A 86 10.055 -2.319 4.484 1.00 0.00 C ATOM 1126 NE2 HIS A 86 10.027 -3.678 4.364 1.00 0.00 N ATOM 0 H HIS A 86 12.277 -5.071 1.400 1.00 0.00 H new ATOM 0 HA HIS A 86 10.175 -3.737 0.175 1.00 0.00 H new ATOM 0 HB2 HIS A 86 12.742 -2.723 1.386 1.00 0.00 H new ATOM 0 HB3 HIS A 86 11.432 -1.680 0.869 1.00 0.00 H new ATOM 0 HD2 HIS A 86 10.706 -5.023 2.837 1.00 0.00 H new ATOM 0 HE1 HIS A 86 9.674 -1.747 5.317 1.00 0.00 H new ATOM 0 HE2 HIS A 86 9.641 -4.327 5.049 1.00 0.00 H new ATOM 1134 N ARG A 87 13.006 -3.483 -1.476 1.00 0.00 N ATOM 1135 CA ARG A 87 13.574 -3.148 -2.770 1.00 0.00 C ATOM 1136 C ARG A 87 12.696 -3.701 -3.895 1.00 0.00 C ATOM 1137 O ARG A 87 12.324 -2.972 -4.813 1.00 0.00 O ATOM 1138 CB ARG A 87 14.989 -3.713 -2.913 1.00 0.00 C ATOM 1139 CG ARG A 87 15.750 -3.006 -4.036 1.00 0.00 C ATOM 1140 CD ARG A 87 17.001 -3.794 -4.432 1.00 0.00 C ATOM 1141 NE ARG A 87 18.144 -2.872 -4.615 1.00 0.00 N ATOM 1142 CZ ARG A 87 18.318 -2.097 -5.694 1.00 0.00 C ATOM 1143 NH1 ARG A 87 17.426 -2.129 -6.693 1.00 0.00 N ATOM 1144 NH2 ARG A 87 19.385 -1.290 -5.775 1.00 0.00 N ATOM 0 H ARG A 87 13.674 -3.853 -0.800 1.00 0.00 H new ATOM 0 HA ARG A 87 13.619 -2.061 -2.841 1.00 0.00 H new ATOM 0 HB2 ARG A 87 15.528 -3.595 -1.973 1.00 0.00 H new ATOM 0 HB3 ARG A 87 14.939 -4.782 -3.120 1.00 0.00 H new ATOM 0 HG2 ARG A 87 15.100 -2.889 -4.903 1.00 0.00 H new ATOM 0 HG3 ARG A 87 16.034 -2.004 -3.713 1.00 0.00 H new ATOM 0 HD2 ARG A 87 17.236 -4.529 -3.663 1.00 0.00 H new ATOM 0 HD3 ARG A 87 16.817 -4.345 -5.354 1.00 0.00 H new ATOM 0 HE ARG A 87 18.843 -2.823 -3.874 1.00 0.00 H new ATOM 0 HH11 ARG A 87 16.614 -2.743 -6.632 1.00 0.00 H new ATOM 0 HH12 ARG A 87 17.559 -1.539 -7.514 1.00 0.00 H new ATOM 0 HH21 ARG A 87 20.065 -1.266 -5.015 1.00 0.00 H new ATOM 0 HH22 ARG A 87 19.517 -0.700 -6.597 1.00 0.00 H new ATOM 1158 N LEU A 88 12.389 -4.985 -3.786 1.00 0.00 N ATOM 1159 CA LEU A 88 11.561 -5.644 -4.782 1.00 0.00 C ATOM 1160 C LEU A 88 10.281 -4.833 -4.992 1.00 0.00 C ATOM 1161 O LEU A 88 9.821 -4.676 -6.122 1.00 0.00 O ATOM 1162 CB LEU A 88 11.308 -7.101 -4.389 1.00 0.00 C ATOM 1163 CG LEU A 88 11.928 -8.160 -5.304 1.00 0.00 C ATOM 1164 CD1 LEU A 88 12.996 -8.967 -4.563 1.00 0.00 C ATOM 1165 CD2 LEU A 88 10.849 -9.058 -5.912 1.00 0.00 C ATOM 0 H LEU A 88 12.699 -5.587 -3.023 1.00 0.00 H new ATOM 0 HA LEU A 88 12.076 -5.681 -5.742 1.00 0.00 H new ATOM 0 HB2 LEU A 88 11.687 -7.255 -3.379 1.00 0.00 H new ATOM 0 HB3 LEU A 88 10.231 -7.265 -4.354 1.00 0.00 H new ATOM 0 HG LEU A 88 12.425 -7.650 -6.129 1.00 0.00 H new ATOM 0 HD11 LEU A 88 13.421 -9.712 -5.235 1.00 0.00 H new ATOM 0 HD12 LEU A 88 13.784 -8.298 -4.219 1.00 0.00 H new ATOM 0 HD13 LEU A 88 12.545 -9.467 -3.706 1.00 0.00 H new ATOM 0 HD21 LEU A 88 11.316 -9.802 -6.558 1.00 0.00 H new ATOM 0 HD22 LEU A 88 10.303 -9.562 -5.114 1.00 0.00 H new ATOM 0 HD23 LEU A 88 10.158 -8.451 -6.498 1.00 0.00 H new ATOM 1177 N VAL A 89 9.743 -4.339 -3.887 1.00 0.00 N ATOM 1178 CA VAL A 89 8.525 -3.547 -3.937 1.00 0.00 C ATOM 1179 C VAL A 89 8.849 -2.156 -4.484 1.00 0.00 C ATOM 1180 O VAL A 89 8.215 -1.695 -5.432 1.00 0.00 O ATOM 1181 CB VAL A 89 7.869 -3.509 -2.555 1.00 0.00 C ATOM 1182 CG1 VAL A 89 6.616 -2.632 -2.567 1.00 0.00 C ATOM 1183 CG2 VAL A 89 7.546 -4.921 -2.062 1.00 0.00 C ATOM 0 H VAL A 89 10.128 -4.471 -2.952 1.00 0.00 H new ATOM 0 HA VAL A 89 7.801 -4.001 -4.613 1.00 0.00 H new ATOM 0 HB VAL A 89 8.581 -3.066 -1.858 1.00 0.00 H new ATOM 0 HG11 VAL A 89 6.169 -2.622 -1.573 1.00 0.00 H new ATOM 0 HG12 VAL A 89 6.886 -1.616 -2.854 1.00 0.00 H new ATOM 0 HG13 VAL A 89 5.899 -3.032 -3.283 1.00 0.00 H new ATOM 0 HG21 VAL A 89 7.081 -4.865 -1.078 1.00 0.00 H new ATOM 0 HG22 VAL A 89 6.861 -5.402 -2.760 1.00 0.00 H new ATOM 0 HG23 VAL A 89 8.466 -5.503 -1.996 1.00 0.00 H new ATOM 1193 N HIS A 90 9.834 -1.525 -3.862 1.00 0.00 N ATOM 1194 CA HIS A 90 10.249 -0.195 -4.275 1.00 0.00 C ATOM 1195 C HIS A 90 10.524 -0.187 -5.780 1.00 0.00 C ATOM 1196 O HIS A 90 10.056 0.697 -6.495 1.00 0.00 O ATOM 1197 CB HIS A 90 11.447 0.280 -3.451 1.00 0.00 C ATOM 1198 CG HIS A 90 11.094 0.718 -2.049 1.00 0.00 C ATOM 1199 ND1 HIS A 90 10.207 0.202 -1.151 1.00 0.00 N flip ATOM 1200 CD2 HIS A 90 11.683 1.809 -1.434 1.00 0.00 C flip ATOM 1201 CE1 HIS A 90 10.252 0.937 -0.047 1.00 0.00 C flip ATOM 1202 NE2 HIS A 90 11.167 1.934 -0.220 1.00 0.00 N flip ATOM 0 H HIS A 90 10.357 -1.910 -3.075 1.00 0.00 H new ATOM 0 HA HIS A 90 9.445 0.516 -4.084 1.00 0.00 H new ATOM 0 HB2 HIS A 90 12.179 -0.526 -3.395 1.00 0.00 H new ATOM 0 HB3 HIS A 90 11.926 1.110 -3.970 1.00 0.00 H new ATOM 0 HD2 HIS A 90 12.435 2.450 -1.870 1.00 0.00 H new ATOM 0 HE1 HIS A 90 9.661 0.773 0.842 1.00 0.00 H new ATOM 0 HE2 HIS A 90 11.411 2.650 0.465 1.00 0.00 H new ATOM 1210 N GLU A 91 11.282 -1.182 -6.216 1.00 0.00 N ATOM 1211 CA GLU A 91 11.624 -1.301 -7.623 1.00 0.00 C ATOM 1212 C GLU A 91 10.357 -1.291 -8.480 1.00 0.00 C ATOM 1213 O GLU A 91 10.297 -0.600 -9.496 1.00 0.00 O ATOM 1214 CB GLU A 91 12.451 -2.562 -7.881 1.00 0.00 C ATOM 1215 CG GLU A 91 13.898 -2.208 -8.230 1.00 0.00 C ATOM 1216 CD GLU A 91 14.422 -3.094 -9.362 1.00 0.00 C ATOM 1217 OE1 GLU A 91 14.154 -2.740 -10.531 1.00 0.00 O ATOM 1218 OE2 GLU A 91 15.079 -4.105 -9.033 1.00 0.00 O ATOM 0 H GLU A 91 11.669 -1.913 -5.620 1.00 0.00 H new ATOM 0 HA GLU A 91 12.234 -0.442 -7.903 1.00 0.00 H new ATOM 0 HB2 GLU A 91 12.432 -3.200 -6.998 1.00 0.00 H new ATOM 0 HB3 GLU A 91 12.006 -3.132 -8.696 1.00 0.00 H new ATOM 0 HG2 GLU A 91 13.959 -1.161 -8.526 1.00 0.00 H new ATOM 0 HG3 GLU A 91 14.528 -2.328 -7.349 1.00 0.00 H new ATOM 1225 N ALA A 92 9.377 -2.065 -8.039 1.00 0.00 N ATOM 1226 CA ALA A 92 8.114 -2.153 -8.754 1.00 0.00 C ATOM 1227 C ALA A 92 7.429 -0.785 -8.742 1.00 0.00 C ATOM 1228 O ALA A 92 6.881 -0.353 -9.755 1.00 0.00 O ATOM 1229 CB ALA A 92 7.247 -3.245 -8.125 1.00 0.00 C ATOM 0 H ALA A 92 9.431 -2.637 -7.196 1.00 0.00 H new ATOM 0 HA ALA A 92 8.281 -2.428 -9.795 1.00 0.00 H new ATOM 0 HB1 ALA A 92 6.300 -3.311 -8.661 1.00 0.00 H new ATOM 0 HB2 ALA A 92 7.766 -4.202 -8.186 1.00 0.00 H new ATOM 0 HB3 ALA A 92 7.056 -3.001 -7.080 1.00 0.00 H new ATOM 1235 N LEU A 93 7.484 -0.142 -7.585 1.00 0.00 N ATOM 1236 CA LEU A 93 6.876 1.168 -7.428 1.00 0.00 C ATOM 1237 C LEU A 93 7.958 2.189 -7.069 1.00 0.00 C ATOM 1238 O LEU A 93 7.903 2.808 -6.007 1.00 0.00 O ATOM 1239 CB LEU A 93 5.727 1.108 -6.419 1.00 0.00 C ATOM 1240 CG LEU A 93 4.477 0.350 -6.870 1.00 0.00 C ATOM 1241 CD1 LEU A 93 3.986 0.860 -8.227 1.00 0.00 C ATOM 1242 CD2 LEU A 93 4.725 -1.159 -6.880 1.00 0.00 C ATOM 0 H LEU A 93 7.940 -0.504 -6.748 1.00 0.00 H new ATOM 0 HA LEU A 93 6.428 1.495 -8.367 1.00 0.00 H new ATOM 0 HB2 LEU A 93 6.097 0.646 -5.504 1.00 0.00 H new ATOM 0 HB3 LEU A 93 5.438 2.128 -6.167 1.00 0.00 H new ATOM 0 HG LEU A 93 3.683 0.541 -6.148 1.00 0.00 H new ATOM 0 HD11 LEU A 93 3.097 0.304 -8.524 1.00 0.00 H new ATOM 0 HD12 LEU A 93 3.743 1.920 -8.151 1.00 0.00 H new ATOM 0 HD13 LEU A 93 4.768 0.719 -8.973 1.00 0.00 H new ATOM 0 HD21 LEU A 93 3.821 -1.674 -7.204 1.00 0.00 H new ATOM 0 HD22 LEU A 93 5.540 -1.389 -7.566 1.00 0.00 H new ATOM 0 HD23 LEU A 93 4.991 -1.491 -5.876 1.00 0.00 H new ATOM 1254 N SER A 94 8.915 2.332 -7.973 1.00 0.00 N ATOM 1255 CA SER A 94 10.008 3.266 -7.765 1.00 0.00 C ATOM 1256 C SER A 94 9.486 4.703 -7.822 1.00 0.00 C ATOM 1257 O SER A 94 9.780 5.510 -6.941 1.00 0.00 O ATOM 1258 CB SER A 94 11.114 3.061 -8.802 1.00 0.00 C ATOM 1259 OG SER A 94 12.249 2.401 -8.249 1.00 0.00 O ATOM 0 H SER A 94 8.956 1.816 -8.852 1.00 0.00 H new ATOM 0 HA SER A 94 10.434 3.080 -6.779 1.00 0.00 H new ATOM 0 HB2 SER A 94 10.725 2.476 -9.636 1.00 0.00 H new ATOM 0 HB3 SER A 94 11.417 4.028 -9.204 1.00 0.00 H new ATOM 0 HG SER A 94 12.932 2.287 -8.943 1.00 0.00 H new ATOM 1265 N GLU A 95 8.721 4.979 -8.868 1.00 0.00 N ATOM 1266 CA GLU A 95 8.155 6.305 -9.052 1.00 0.00 C ATOM 1267 C GLU A 95 7.362 6.721 -7.811 1.00 0.00 C ATOM 1268 O GLU A 95 7.395 7.883 -7.410 1.00 0.00 O ATOM 1269 CB GLU A 95 7.279 6.359 -10.305 1.00 0.00 C ATOM 1270 CG GLU A 95 8.040 6.978 -11.479 1.00 0.00 C ATOM 1271 CD GLU A 95 7.684 6.279 -12.793 1.00 0.00 C ATOM 1272 OE1 GLU A 95 6.664 6.683 -13.393 1.00 0.00 O ATOM 1273 OE2 GLU A 95 8.439 5.355 -13.167 1.00 0.00 O ATOM 0 H GLU A 95 8.480 4.307 -9.597 1.00 0.00 H new ATOM 0 HA GLU A 95 8.974 7.011 -9.190 1.00 0.00 H new ATOM 0 HB2 GLU A 95 6.952 5.353 -10.568 1.00 0.00 H new ATOM 0 HB3 GLU A 95 6.381 6.942 -10.101 1.00 0.00 H new ATOM 0 HG2 GLU A 95 7.803 8.039 -11.552 1.00 0.00 H new ATOM 0 HG3 GLU A 95 9.113 6.903 -11.302 1.00 0.00 H new ATOM 1280 N GLU A 96 6.670 5.748 -7.237 1.00 0.00 N ATOM 1281 CA GLU A 96 5.870 5.999 -6.050 1.00 0.00 C ATOM 1282 C GLU A 96 6.752 6.530 -4.918 1.00 0.00 C ATOM 1283 O GLU A 96 6.549 7.646 -4.440 1.00 0.00 O ATOM 1284 CB GLU A 96 5.123 4.736 -5.616 1.00 0.00 C ATOM 1285 CG GLU A 96 4.133 4.287 -6.692 1.00 0.00 C ATOM 1286 CD GLU A 96 2.902 5.195 -6.718 1.00 0.00 C ATOM 1287 OE1 GLU A 96 3.087 6.393 -7.023 1.00 0.00 O ATOM 1288 OE2 GLU A 96 1.804 4.670 -6.433 1.00 0.00 O ATOM 0 H GLU A 96 6.647 4.785 -7.572 1.00 0.00 H new ATOM 0 HA GLU A 96 5.126 6.758 -6.291 1.00 0.00 H new ATOM 0 HB2 GLU A 96 5.837 3.937 -5.418 1.00 0.00 H new ATOM 0 HB3 GLU A 96 4.591 4.926 -4.684 1.00 0.00 H new ATOM 0 HG2 GLU A 96 4.620 4.300 -7.667 1.00 0.00 H new ATOM 0 HG3 GLU A 96 3.827 3.258 -6.503 1.00 0.00 H new ATOM 1295 N LEU A 97 7.712 5.707 -4.523 1.00 0.00 N ATOM 1296 CA LEU A 97 8.626 6.081 -3.456 1.00 0.00 C ATOM 1297 C LEU A 97 9.403 7.331 -3.872 1.00 0.00 C ATOM 1298 O LEU A 97 9.864 8.091 -3.021 1.00 0.00 O ATOM 1299 CB LEU A 97 9.519 4.898 -3.078 1.00 0.00 C ATOM 1300 CG LEU A 97 8.990 3.985 -1.970 1.00 0.00 C ATOM 1301 CD1 LEU A 97 8.472 4.803 -0.786 1.00 0.00 C ATOM 1302 CD2 LEU A 97 7.928 3.026 -2.512 1.00 0.00 C ATOM 0 H LEU A 97 7.877 4.783 -4.922 1.00 0.00 H new ATOM 0 HA LEU A 97 8.074 6.335 -2.551 1.00 0.00 H new ATOM 0 HB2 LEU A 97 9.685 4.294 -3.970 1.00 0.00 H new ATOM 0 HB3 LEU A 97 10.490 5.285 -2.770 1.00 0.00 H new ATOM 0 HG LEU A 97 9.817 3.377 -1.604 1.00 0.00 H new ATOM 0 HD11 LEU A 97 8.102 4.130 -0.013 1.00 0.00 H new ATOM 0 HD12 LEU A 97 9.282 5.410 -0.381 1.00 0.00 H new ATOM 0 HD13 LEU A 97 7.663 5.453 -1.119 1.00 0.00 H new ATOM 0 HD21 LEU A 97 7.568 2.388 -1.705 1.00 0.00 H new ATOM 0 HD22 LEU A 97 7.095 3.599 -2.921 1.00 0.00 H new ATOM 0 HD23 LEU A 97 8.363 2.407 -3.297 1.00 0.00 H new ATOM 1314 N ALA A 98 9.526 7.506 -5.180 1.00 0.00 N ATOM 1315 CA ALA A 98 10.240 8.651 -5.718 1.00 0.00 C ATOM 1316 C ALA A 98 9.236 9.633 -6.326 1.00 0.00 C ATOM 1317 O ALA A 98 9.245 9.868 -7.533 1.00 0.00 O ATOM 1318 CB ALA A 98 11.277 8.173 -6.736 1.00 0.00 C ATOM 0 H ALA A 98 9.143 6.874 -5.883 1.00 0.00 H new ATOM 0 HA ALA A 98 10.776 9.175 -4.927 1.00 0.00 H new ATOM 0 HB1 ALA A 98 11.813 9.032 -7.140 1.00 0.00 H new ATOM 0 HB2 ALA A 98 11.983 7.501 -6.248 1.00 0.00 H new ATOM 0 HB3 ALA A 98 10.775 7.645 -7.546 1.00 0.00 H new ATOM 1324 N GLY A 99 8.394 10.180 -5.461 1.00 0.00 N ATOM 1325 CA GLY A 99 7.386 11.131 -5.897 1.00 0.00 C ATOM 1326 C GLY A 99 6.463 11.521 -4.741 1.00 0.00 C ATOM 1327 O GLY A 99 6.832 12.333 -3.894 1.00 0.00 O ATOM 0 H GLY A 99 8.389 9.982 -4.460 1.00 0.00 H new ATOM 0 HA2 GLY A 99 7.870 12.022 -6.297 1.00 0.00 H new ATOM 0 HA3 GLY A 99 6.798 10.698 -6.706 1.00 0.00 H new ATOM 1331 N PRO A 100 5.250 10.907 -4.743 1.00 0.00 N ATOM 1332 CA PRO A 100 4.271 11.181 -3.704 1.00 0.00 C ATOM 1333 C PRO A 100 4.656 10.494 -2.393 1.00 0.00 C ATOM 1334 O PRO A 100 4.667 11.125 -1.337 1.00 0.00 O ATOM 1335 CB PRO A 100 2.949 10.687 -4.269 1.00 0.00 C ATOM 1336 CG PRO A 100 3.309 9.737 -5.400 1.00 0.00 C ATOM 1337 CD PRO A 100 4.779 9.939 -5.729 1.00 0.00 C ATOM 0 HA PRO A 100 4.210 12.240 -3.452 1.00 0.00 H new ATOM 0 HB2 PRO A 100 2.363 10.179 -3.504 1.00 0.00 H new ATOM 0 HB3 PRO A 100 2.345 11.518 -4.634 1.00 0.00 H new ATOM 0 HG2 PRO A 100 3.122 8.704 -5.105 1.00 0.00 H new ATOM 0 HG3 PRO A 100 2.691 9.935 -6.276 1.00 0.00 H new ATOM 0 HD2 PRO A 100 5.332 9.002 -5.660 1.00 0.00 H new ATOM 0 HD3 PRO A 100 4.910 10.313 -6.745 1.00 0.00 H new ATOM 1345 N VAL A 101 4.961 9.209 -2.503 1.00 0.00 N ATOM 1346 CA VAL A 101 5.345 8.429 -1.339 1.00 0.00 C ATOM 1347 C VAL A 101 6.784 8.775 -0.950 1.00 0.00 C ATOM 1348 O VAL A 101 7.692 8.682 -1.774 1.00 0.00 O ATOM 1349 CB VAL A 101 5.143 6.938 -1.618 1.00 0.00 C ATOM 1350 CG1 VAL A 101 5.233 6.121 -0.327 1.00 0.00 C ATOM 1351 CG2 VAL A 101 3.814 6.689 -2.333 1.00 0.00 C ATOM 0 H VAL A 101 4.950 8.689 -3.380 1.00 0.00 H new ATOM 0 HA VAL A 101 4.710 8.676 -0.488 1.00 0.00 H new ATOM 0 HB VAL A 101 5.945 6.609 -2.279 1.00 0.00 H new ATOM 0 HG11 VAL A 101 5.086 5.065 -0.554 1.00 0.00 H new ATOM 0 HG12 VAL A 101 6.215 6.262 0.125 1.00 0.00 H new ATOM 0 HG13 VAL A 101 4.462 6.454 0.369 1.00 0.00 H new ATOM 0 HG21 VAL A 101 3.695 5.622 -2.519 1.00 0.00 H new ATOM 0 HG22 VAL A 101 2.993 7.042 -1.709 1.00 0.00 H new ATOM 0 HG23 VAL A 101 3.805 7.226 -3.281 1.00 0.00 H new ATOM 1361 N HIS A 102 6.946 9.167 0.305 1.00 0.00 N ATOM 1362 CA HIS A 102 8.258 9.528 0.813 1.00 0.00 C ATOM 1363 C HIS A 102 8.778 8.417 1.727 1.00 0.00 C ATOM 1364 O HIS A 102 9.944 8.032 1.642 1.00 0.00 O ATOM 1365 CB HIS A 102 8.218 10.893 1.503 1.00 0.00 C ATOM 1366 CG HIS A 102 7.945 12.046 0.567 1.00 0.00 C ATOM 1367 ND1 HIS A 102 7.343 12.078 -0.656 1.00 0.00 N flip ATOM 1368 CD2 HIS A 102 8.308 13.350 0.858 1.00 0.00 C flip ATOM 1369 CE1 HIS A 102 7.337 13.333 -1.088 1.00 0.00 C flip ATOM 1370 NE2 HIS A 102 7.935 14.123 -0.151 1.00 0.00 N flip ATOM 0 H HIS A 102 6.190 9.242 0.985 1.00 0.00 H new ATOM 0 HA HIS A 102 8.958 9.626 -0.017 1.00 0.00 H new ATOM 0 HB2 HIS A 102 7.449 10.876 2.276 1.00 0.00 H new ATOM 0 HB3 HIS A 102 9.171 11.063 2.005 1.00 0.00 H new ATOM 0 HD2 HIS A 102 8.810 13.681 1.755 1.00 0.00 H new ATOM 0 HE1 HIS A 102 6.926 13.673 -2.027 1.00 0.00 H new ATOM 0 HE2 HIS A 102 8.071 15.132 -0.216 1.00 0.00 H new ATOM 1378 N ALA A 103 7.888 7.932 2.580 1.00 0.00 N ATOM 1379 CA ALA A 103 8.242 6.872 3.509 1.00 0.00 C ATOM 1380 C ALA A 103 7.065 5.904 3.645 1.00 0.00 C ATOM 1381 O ALA A 103 6.134 6.158 4.408 1.00 0.00 O ATOM 1382 CB ALA A 103 8.652 7.485 4.850 1.00 0.00 C ATOM 0 H ALA A 103 6.922 8.253 2.647 1.00 0.00 H new ATOM 0 HA ALA A 103 9.094 6.303 3.136 1.00 0.00 H new ATOM 0 HB1 ALA A 103 8.918 6.690 5.547 1.00 0.00 H new ATOM 0 HB2 ALA A 103 9.510 8.141 4.703 1.00 0.00 H new ATOM 0 HB3 ALA A 103 7.821 8.061 5.256 1.00 0.00 H new ATOM 1388 N LEU A 104 7.145 4.816 2.894 1.00 0.00 N ATOM 1389 CA LEU A 104 6.098 3.809 2.921 1.00 0.00 C ATOM 1390 C LEU A 104 6.597 2.581 3.685 1.00 0.00 C ATOM 1391 O LEU A 104 7.486 1.873 3.215 1.00 0.00 O ATOM 1392 CB LEU A 104 5.617 3.498 1.502 1.00 0.00 C ATOM 1393 CG LEU A 104 5.149 2.063 1.252 1.00 0.00 C ATOM 1394 CD1 LEU A 104 4.134 1.625 2.310 1.00 0.00 C ATOM 1395 CD2 LEU A 104 4.603 1.903 -0.168 1.00 0.00 C ATOM 0 H LEU A 104 7.919 4.609 2.263 1.00 0.00 H new ATOM 0 HA LEU A 104 5.224 4.182 3.454 1.00 0.00 H new ATOM 0 HB2 LEU A 104 4.796 4.174 1.262 1.00 0.00 H new ATOM 0 HB3 LEU A 104 6.427 3.721 0.808 1.00 0.00 H new ATOM 0 HG LEU A 104 6.011 1.402 1.341 1.00 0.00 H new ATOM 0 HD11 LEU A 104 3.818 0.601 2.109 1.00 0.00 H new ATOM 0 HD12 LEU A 104 4.593 1.676 3.297 1.00 0.00 H new ATOM 0 HD13 LEU A 104 3.267 2.285 2.278 1.00 0.00 H new ATOM 0 HD21 LEU A 104 4.277 0.874 -0.319 1.00 0.00 H new ATOM 0 HD22 LEU A 104 3.757 2.576 -0.311 1.00 0.00 H new ATOM 0 HD23 LEU A 104 5.385 2.145 -0.888 1.00 0.00 H new ATOM 1407 N ALA A 105 6.002 2.366 4.849 1.00 0.00 N ATOM 1408 CA ALA A 105 6.375 1.236 5.683 1.00 0.00 C ATOM 1409 C ALA A 105 5.799 -0.048 5.081 1.00 0.00 C ATOM 1410 O ALA A 105 4.641 -0.386 5.324 1.00 0.00 O ATOM 1411 CB ALA A 105 5.893 1.476 7.115 1.00 0.00 C ATOM 0 H ALA A 105 5.264 2.955 5.234 1.00 0.00 H new ATOM 0 HA ALA A 105 7.459 1.127 5.719 1.00 0.00 H new ATOM 0 HB1 ALA A 105 6.173 0.628 7.740 1.00 0.00 H new ATOM 0 HB2 ALA A 105 6.353 2.383 7.507 1.00 0.00 H new ATOM 0 HB3 ALA A 105 4.809 1.588 7.120 1.00 0.00 H new ATOM 1417 N ILE A 106 6.633 -0.728 4.308 1.00 0.00 N ATOM 1418 CA ILE A 106 6.221 -1.966 3.671 1.00 0.00 C ATOM 1419 C ILE A 106 6.451 -3.132 4.634 1.00 0.00 C ATOM 1420 O ILE A 106 7.412 -3.126 5.403 1.00 0.00 O ATOM 1421 CB ILE A 106 6.924 -2.134 2.322 1.00 0.00 C ATOM 1422 CG1 ILE A 106 6.777 -0.875 1.466 1.00 0.00 C ATOM 1423 CG2 ILE A 106 6.423 -3.384 1.595 1.00 0.00 C ATOM 1424 CD1 ILE A 106 7.302 -1.111 0.049 1.00 0.00 C ATOM 0 H ILE A 106 7.592 -0.444 4.109 1.00 0.00 H new ATOM 0 HA ILE A 106 5.154 -1.943 3.448 1.00 0.00 H new ATOM 0 HB ILE A 106 7.989 -2.274 2.507 1.00 0.00 H new ATOM 0 HG12 ILE A 106 5.729 -0.579 1.425 1.00 0.00 H new ATOM 0 HG13 ILE A 106 7.322 -0.052 1.927 1.00 0.00 H new ATOM 0 HG21 ILE A 106 6.938 -3.480 0.639 1.00 0.00 H new ATOM 0 HG22 ILE A 106 6.623 -4.265 2.205 1.00 0.00 H new ATOM 0 HG23 ILE A 106 5.350 -3.299 1.422 1.00 0.00 H new ATOM 0 HD11 ILE A 106 7.186 -0.200 -0.539 1.00 0.00 H new ATOM 0 HD12 ILE A 106 8.357 -1.383 0.092 1.00 0.00 H new ATOM 0 HD13 ILE A 106 6.738 -1.919 -0.418 1.00 0.00 H new ATOM 1436 N GLN A 107 5.554 -4.105 4.561 1.00 0.00 N ATOM 1437 CA GLN A 107 5.648 -5.275 5.417 1.00 0.00 C ATOM 1438 C GLN A 107 5.824 -6.538 4.572 1.00 0.00 C ATOM 1439 O GLN A 107 4.848 -7.100 4.078 1.00 0.00 O ATOM 1440 CB GLN A 107 4.422 -5.389 6.326 1.00 0.00 C ATOM 1441 CG GLN A 107 4.833 -5.723 7.761 1.00 0.00 C ATOM 1442 CD GLN A 107 4.049 -4.877 8.767 1.00 0.00 C ATOM 1443 OE1 GLN A 107 3.352 -5.590 9.647 1.00 0.00 O flip ATOM 1444 NE2 GLN A 107 4.075 -3.657 8.744 1.00 0.00 N flip ATOM 0 H GLN A 107 4.759 -4.107 3.922 1.00 0.00 H new ATOM 0 HA GLN A 107 6.524 -5.164 6.056 1.00 0.00 H new ATOM 0 HB2 GLN A 107 3.866 -4.452 6.312 1.00 0.00 H new ATOM 0 HB3 GLN A 107 3.754 -6.162 5.946 1.00 0.00 H new ATOM 0 HG2 GLN A 107 4.658 -6.781 7.956 1.00 0.00 H new ATOM 0 HG3 GLN A 107 5.901 -5.548 7.887 1.00 0.00 H new ATOM 0 HE21 GLN A 107 4.632 -3.172 8.040 1.00 0.00 H new ATOM 0 HE22 GLN A 107 3.540 -3.122 9.428 1.00 0.00 H new ATOM 1453 N ALA A 108 7.076 -6.948 4.433 1.00 0.00 N ATOM 1454 CA ALA A 108 7.393 -8.135 3.656 1.00 0.00 C ATOM 1455 C ALA A 108 7.408 -9.354 4.579 1.00 0.00 C ATOM 1456 O ALA A 108 8.283 -9.478 5.436 1.00 0.00 O ATOM 1457 CB ALA A 108 8.727 -7.932 2.935 1.00 0.00 C ATOM 0 H ALA A 108 7.883 -6.480 4.845 1.00 0.00 H new ATOM 0 HA ALA A 108 6.634 -8.309 2.893 1.00 0.00 H new ATOM 0 HB1 ALA A 108 8.965 -8.822 2.352 1.00 0.00 H new ATOM 0 HB2 ALA A 108 8.654 -7.072 2.270 1.00 0.00 H new ATOM 0 HB3 ALA A 108 9.514 -7.758 3.669 1.00 0.00 H new ATOM 1463 N LYS A 109 6.430 -10.224 4.374 1.00 0.00 N ATOM 1464 CA LYS A 109 6.320 -11.430 5.178 1.00 0.00 C ATOM 1465 C LYS A 109 6.107 -12.633 4.258 1.00 0.00 C ATOM 1466 O LYS A 109 6.073 -12.488 3.037 1.00 0.00 O ATOM 1467 CB LYS A 109 5.232 -11.268 6.241 1.00 0.00 C ATOM 1468 CG LYS A 109 5.395 -9.947 6.996 1.00 0.00 C ATOM 1469 CD LYS A 109 5.370 -10.174 8.509 1.00 0.00 C ATOM 1470 CE LYS A 109 5.409 -8.843 9.263 1.00 0.00 C ATOM 1471 NZ LYS A 109 5.955 -9.036 10.625 1.00 0.00 N ATOM 0 H LYS A 109 5.706 -10.118 3.663 1.00 0.00 H new ATOM 0 HA LYS A 109 7.245 -11.608 5.727 1.00 0.00 H new ATOM 0 HB2 LYS A 109 4.250 -11.303 5.769 1.00 0.00 H new ATOM 0 HB3 LYS A 109 5.278 -12.100 6.943 1.00 0.00 H new ATOM 0 HG2 LYS A 109 6.335 -9.475 6.711 1.00 0.00 H new ATOM 0 HG3 LYS A 109 4.596 -9.262 6.714 1.00 0.00 H new ATOM 0 HD2 LYS A 109 4.470 -10.725 8.783 1.00 0.00 H new ATOM 0 HD3 LYS A 109 6.222 -10.788 8.803 1.00 0.00 H new ATOM 0 HE2 LYS A 109 6.022 -8.126 8.717 1.00 0.00 H new ATOM 0 HE3 LYS A 109 4.405 -8.423 9.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 109 5.975 -8.124 11.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 109 5.354 -9.704 11.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 109 6.921 -9.417 10.561 1.00 0.00 H new ATOM 1485 N THR A 110 5.968 -13.796 4.879 1.00 0.00 N ATOM 1486 CA THR A 110 5.758 -15.023 4.130 1.00 0.00 C ATOM 1487 C THR A 110 4.404 -15.640 4.486 1.00 0.00 C ATOM 1488 O THR A 110 3.795 -15.274 5.490 1.00 0.00 O ATOM 1489 CB THR A 110 6.941 -15.954 4.408 1.00 0.00 C ATOM 1490 OG1 THR A 110 7.293 -15.674 5.760 1.00 0.00 O ATOM 1491 CG2 THR A 110 8.189 -15.568 3.611 1.00 0.00 C ATOM 0 H THR A 110 5.997 -13.914 5.892 1.00 0.00 H new ATOM 0 HA THR A 110 5.721 -14.831 3.058 1.00 0.00 H new ATOM 0 HB THR A 110 6.660 -16.980 4.169 1.00 0.00 H new ATOM 0 HG1 THR A 110 8.257 -15.511 5.820 1.00 0.00 H new ATOM 0 HG21 THR A 110 8.998 -16.260 3.845 1.00 0.00 H new ATOM 0 HG22 THR A 110 7.969 -15.615 2.545 1.00 0.00 H new ATOM 0 HG23 THR A 110 8.490 -14.554 3.875 1.00 0.00 H new ATOM 1499 N PRO A 111 3.961 -16.591 3.621 1.00 0.00 N ATOM 1500 CA PRO A 111 2.690 -17.262 3.833 1.00 0.00 C ATOM 1501 C PRO A 111 2.794 -18.289 4.963 1.00 0.00 C ATOM 1502 O PRO A 111 1.799 -18.905 5.341 1.00 0.00 O ATOM 1503 CB PRO A 111 2.346 -17.888 2.491 1.00 0.00 C ATOM 1504 CG PRO A 111 3.649 -17.940 1.710 1.00 0.00 C ATOM 1505 CD PRO A 111 4.655 -17.051 2.421 1.00 0.00 C ATOM 0 HA PRO A 111 1.902 -16.579 4.152 1.00 0.00 H new ATOM 0 HB2 PRO A 111 1.928 -18.886 2.621 1.00 0.00 H new ATOM 0 HB3 PRO A 111 1.598 -17.296 1.964 1.00 0.00 H new ATOM 0 HG2 PRO A 111 4.019 -18.964 1.652 1.00 0.00 H new ATOM 0 HG3 PRO A 111 3.494 -17.598 0.687 1.00 0.00 H new ATOM 0 HD2 PRO A 111 5.561 -17.602 2.674 1.00 0.00 H new ATOM 0 HD3 PRO A 111 4.957 -16.213 1.792 1.00 0.00 H new ATOM 1513 N ALA A 112 4.009 -18.443 5.470 1.00 0.00 N ATOM 1514 CA ALA A 112 4.256 -19.384 6.548 1.00 0.00 C ATOM 1515 C ALA A 112 4.391 -18.620 7.866 1.00 0.00 C ATOM 1516 O ALA A 112 4.234 -19.197 8.941 1.00 0.00 O ATOM 1517 CB ALA A 112 5.501 -20.214 6.226 1.00 0.00 C ATOM 0 H ALA A 112 4.833 -17.931 5.153 1.00 0.00 H new ATOM 0 HA ALA A 112 3.420 -20.076 6.652 1.00 0.00 H new ATOM 0 HB1 ALA A 112 5.687 -20.920 7.035 1.00 0.00 H new ATOM 0 HB2 ALA A 112 5.343 -20.760 5.296 1.00 0.00 H new ATOM 0 HB3 ALA A 112 6.361 -19.553 6.117 1.00 0.00 H new ATOM 1523 N GLN A 113 4.679 -17.333 7.740 1.00 0.00 N ATOM 1524 CA GLN A 113 4.836 -16.483 8.909 1.00 0.00 C ATOM 1525 C GLN A 113 3.529 -15.748 9.210 1.00 0.00 C ATOM 1526 O GLN A 113 3.124 -15.642 10.367 1.00 0.00 O ATOM 1527 CB GLN A 113 5.989 -15.496 8.717 1.00 0.00 C ATOM 1528 CG GLN A 113 7.323 -16.231 8.573 1.00 0.00 C ATOM 1529 CD GLN A 113 8.023 -16.368 9.926 1.00 0.00 C ATOM 1530 OE1 GLN A 113 7.429 -16.733 10.927 1.00 0.00 O ATOM 1531 NE2 GLN A 113 9.316 -16.056 9.900 1.00 0.00 N ATOM 0 H GLN A 113 4.808 -16.858 6.847 1.00 0.00 H new ATOM 0 HA GLN A 113 5.080 -17.114 9.764 1.00 0.00 H new ATOM 0 HB2 GLN A 113 5.808 -14.888 7.831 1.00 0.00 H new ATOM 0 HB3 GLN A 113 6.035 -14.815 9.567 1.00 0.00 H new ATOM 0 HG2 GLN A 113 7.153 -17.219 8.146 1.00 0.00 H new ATOM 0 HG3 GLN A 113 7.967 -15.690 7.880 1.00 0.00 H new ATOM 0 HE21 GLN A 113 9.751 -15.757 9.027 1.00 0.00 H new ATOM 0 HE22 GLN A 113 9.872 -16.115 10.753 1.00 0.00 H new ATOM 1540 N TRP A 114 2.904 -15.258 8.149 1.00 0.00 N ATOM 1541 CA TRP A 114 1.651 -14.536 8.285 1.00 0.00 C ATOM 1542 C TRP A 114 0.683 -15.415 9.079 1.00 0.00 C ATOM 1543 O TRP A 114 -0.177 -14.906 9.797 1.00 0.00 O ATOM 1544 CB TRP A 114 1.102 -14.127 6.917 1.00 0.00 C ATOM 1545 CG TRP A 114 -0.293 -13.500 6.968 1.00 0.00 C ATOM 1546 CD1 TRP A 114 -1.477 -14.111 6.832 1.00 0.00 C ATOM 1547 CD2 TRP A 114 -0.601 -12.105 7.176 1.00 0.00 C ATOM 1548 NE1 TRP A 114 -2.523 -13.216 6.937 1.00 0.00 N ATOM 1549 CE2 TRP A 114 -1.973 -11.958 7.153 1.00 0.00 C ATOM 1550 CE3 TRP A 114 0.251 -11.005 7.377 1.00 0.00 C ATOM 1551 CZ2 TRP A 114 -2.615 -10.726 7.324 1.00 0.00 C ATOM 1552 CZ3 TRP A 114 -0.406 -9.781 7.547 1.00 0.00 C ATOM 1553 CH2 TRP A 114 -1.786 -9.615 7.526 1.00 0.00 C ATOM 0 H TRP A 114 3.243 -15.347 7.191 1.00 0.00 H new ATOM 0 HA TRP A 114 1.801 -13.603 8.829 1.00 0.00 H new ATOM 0 HB2 TRP A 114 1.791 -13.418 6.458 1.00 0.00 H new ATOM 0 HB3 TRP A 114 1.071 -15.005 6.272 1.00 0.00 H new ATOM 0 HD1 TRP A 114 -1.598 -15.171 6.662 1.00 0.00 H new ATOM 0 HE1 TRP A 114 -3.516 -13.437 6.869 1.00 0.00 H new ATOM 0 HE3 TRP A 114 1.327 -11.097 7.399 1.00 0.00 H new ATOM 0 HZ2 TRP A 114 -3.691 -10.637 7.301 1.00 0.00 H new ATOM 0 HZ3 TRP A 114 0.202 -8.903 7.706 1.00 0.00 H new ATOM 0 HH2 TRP A 114 -2.217 -8.634 7.665 1.00 0.00 H new ATOM 1564 N ARG A 115 0.855 -16.719 8.924 1.00 0.00 N ATOM 1565 CA ARG A 115 0.007 -17.674 9.618 1.00 0.00 C ATOM 1566 C ARG A 115 0.214 -17.567 11.130 1.00 0.00 C ATOM 1567 O ARG A 115 -0.747 -17.416 11.883 1.00 0.00 O ATOM 1568 CB ARG A 115 0.307 -19.105 9.169 1.00 0.00 C ATOM 1569 CG ARG A 115 -0.223 -19.360 7.756 1.00 0.00 C ATOM 1570 CD ARG A 115 -0.045 -20.827 7.360 1.00 0.00 C ATOM 1571 NE ARG A 115 -1.339 -21.391 6.915 1.00 0.00 N ATOM 1572 CZ ARG A 115 -1.542 -22.689 6.652 1.00 0.00 C ATOM 1573 NH1 ARG A 115 -0.537 -23.565 6.788 1.00 0.00 N ATOM 1574 NH2 ARG A 115 -2.750 -23.111 6.254 1.00 0.00 N ATOM 0 H ARG A 115 1.569 -17.137 8.328 1.00 0.00 H new ATOM 0 HA ARG A 115 -1.028 -17.438 9.372 1.00 0.00 H new ATOM 0 HB2 ARG A 115 1.383 -19.280 9.195 1.00 0.00 H new ATOM 0 HB3 ARG A 115 -0.147 -19.811 9.864 1.00 0.00 H new ATOM 0 HG2 ARG A 115 -1.278 -19.092 7.706 1.00 0.00 H new ATOM 0 HG3 ARG A 115 0.303 -18.722 7.046 1.00 0.00 H new ATOM 0 HD2 ARG A 115 0.691 -20.910 6.561 1.00 0.00 H new ATOM 0 HD3 ARG A 115 0.338 -21.397 8.207 1.00 0.00 H new ATOM 0 HE ARG A 115 -2.125 -20.752 6.801 1.00 0.00 H new ATOM 0 HH11 ARG A 115 0.382 -23.244 7.092 1.00 0.00 H new ATOM 0 HH12 ARG A 115 -0.691 -24.553 6.588 1.00 0.00 H new ATOM 0 HH21 ARG A 115 -3.515 -22.444 6.151 1.00 0.00 H new ATOM 0 HH22 ARG A 115 -2.905 -24.099 6.054 1.00 0.00 H new ATOM 1588 N GLU A 116 1.475 -17.649 11.530 1.00 0.00 N ATOM 1589 CA GLU A 116 1.820 -17.563 12.939 1.00 0.00 C ATOM 1590 C GLU A 116 1.237 -16.288 13.551 1.00 0.00 C ATOM 1591 O GLU A 116 0.553 -16.342 14.572 1.00 0.00 O ATOM 1592 CB GLU A 116 3.336 -17.623 13.136 1.00 0.00 C ATOM 1593 CG GLU A 116 3.816 -19.071 13.259 1.00 0.00 C ATOM 1594 CD GLU A 116 4.255 -19.383 14.691 1.00 0.00 C ATOM 1595 OE1 GLU A 116 5.322 -18.865 15.083 1.00 0.00 O ATOM 1596 OE2 GLU A 116 3.513 -20.134 15.361 1.00 0.00 O ATOM 0 H GLU A 116 2.270 -17.774 10.903 1.00 0.00 H new ATOM 0 HA GLU A 116 1.386 -18.420 13.453 1.00 0.00 H new ATOM 0 HB2 GLU A 116 3.835 -17.141 12.295 1.00 0.00 H new ATOM 0 HB3 GLU A 116 3.612 -17.067 14.032 1.00 0.00 H new ATOM 0 HG2 GLU A 116 3.016 -19.750 12.964 1.00 0.00 H new ATOM 0 HG3 GLU A 116 4.647 -19.242 12.575 1.00 0.00 H new ATOM 1603 N ASN A 117 1.530 -15.170 12.902 1.00 0.00 N ATOM 1604 CA ASN A 117 1.044 -13.884 13.371 1.00 0.00 C ATOM 1605 C ASN A 117 0.641 -13.027 12.168 1.00 0.00 C ATOM 1606 O ASN A 117 1.425 -12.204 11.697 1.00 0.00 O ATOM 1607 CB ASN A 117 2.130 -13.132 14.143 1.00 0.00 C ATOM 1608 CG ASN A 117 1.522 -12.025 15.006 1.00 0.00 C ATOM 1609 OD1 ASN A 117 2.090 -10.834 14.836 1.00 0.00 O flip ATOM 1610 ND2 ASN A 117 0.599 -12.237 15.775 1.00 0.00 N flip ATOM 0 H ASN A 117 2.098 -15.129 12.056 1.00 0.00 H new ATOM 0 HA ASN A 117 0.194 -14.065 14.029 1.00 0.00 H new ATOM 0 HB2 ASN A 117 2.681 -13.829 14.774 1.00 0.00 H new ATOM 0 HB3 ASN A 117 2.846 -12.701 13.443 1.00 0.00 H new ATOM 0 HD21 ASN A 117 0.209 -13.176 15.857 1.00 0.00 H new ATOM 0 HD22 ASN A 117 0.217 -11.475 16.336 1.00 0.00 H new ATOM 1617 N PRO A 118 -0.613 -13.256 11.694 1.00 0.00 N ATOM 1618 CA PRO A 118 -1.129 -12.515 10.556 1.00 0.00 C ATOM 1619 C PRO A 118 -1.504 -11.087 10.956 1.00 0.00 C ATOM 1620 O PRO A 118 -1.966 -10.306 10.124 1.00 0.00 O ATOM 1621 CB PRO A 118 -2.318 -13.326 10.065 1.00 0.00 C ATOM 1622 CG PRO A 118 -2.706 -14.235 11.219 1.00 0.00 C ATOM 1623 CD PRO A 118 -1.569 -14.222 12.227 1.00 0.00 C ATOM 0 HA PRO A 118 -0.391 -12.394 9.763 1.00 0.00 H new ATOM 0 HB2 PRO A 118 -3.146 -12.675 9.785 1.00 0.00 H new ATOM 0 HB3 PRO A 118 -2.056 -13.907 9.181 1.00 0.00 H new ATOM 0 HG2 PRO A 118 -3.630 -13.890 11.682 1.00 0.00 H new ATOM 0 HG3 PRO A 118 -2.888 -15.249 10.862 1.00 0.00 H new ATOM 0 HD2 PRO A 118 -1.920 -13.928 13.216 1.00 0.00 H new ATOM 0 HD3 PRO A 118 -1.119 -15.209 12.329 1.00 0.00 H new ATOM 1631 N GLN A 119 -1.290 -10.787 12.229 1.00 0.00 N ATOM 1632 CA GLN A 119 -1.600 -9.466 12.749 1.00 0.00 C ATOM 1633 C GLN A 119 -0.557 -8.452 12.275 1.00 0.00 C ATOM 1634 O GLN A 119 0.644 -8.685 12.403 1.00 0.00 O ATOM 1635 CB GLN A 119 -1.691 -9.486 14.276 1.00 0.00 C ATOM 1636 CG GLN A 119 -2.739 -10.496 14.749 1.00 0.00 C ATOM 1637 CD GLN A 119 -2.412 -11.007 16.154 1.00 0.00 C ATOM 1638 OE1 GLN A 119 -1.368 -10.725 16.718 1.00 0.00 O ATOM 1639 NE2 GLN A 119 -3.361 -11.773 16.685 1.00 0.00 N ATOM 0 H GLN A 119 -0.906 -11.436 12.915 1.00 0.00 H new ATOM 0 HA GLN A 119 -2.574 -9.164 12.364 1.00 0.00 H new ATOM 0 HB2 GLN A 119 -0.719 -9.740 14.699 1.00 0.00 H new ATOM 0 HB3 GLN A 119 -1.948 -8.492 14.642 1.00 0.00 H new ATOM 0 HG2 GLN A 119 -3.725 -10.031 14.748 1.00 0.00 H new ATOM 0 HG3 GLN A 119 -2.781 -11.334 14.054 1.00 0.00 H new ATOM 0 HE21 GLN A 119 -4.212 -11.970 16.158 1.00 0.00 H new ATOM 0 HE22 GLN A 119 -3.238 -12.163 17.619 1.00 0.00 H new ATOM 1648 N LEU A 120 -1.054 -7.347 11.738 1.00 0.00 N ATOM 1649 CA LEU A 120 -0.180 -6.296 11.245 1.00 0.00 C ATOM 1650 C LEU A 120 -0.028 -5.219 12.320 1.00 0.00 C ATOM 1651 O LEU A 120 -0.621 -5.320 13.394 1.00 0.00 O ATOM 1652 CB LEU A 120 -0.690 -5.760 9.906 1.00 0.00 C ATOM 1653 CG LEU A 120 -0.449 -6.656 8.689 1.00 0.00 C ATOM 1654 CD1 LEU A 120 -1.288 -6.196 7.495 1.00 0.00 C ATOM 1655 CD2 LEU A 120 1.040 -6.730 8.349 1.00 0.00 C ATOM 0 H LEU A 120 -2.051 -7.157 11.634 1.00 0.00 H new ATOM 0 HA LEU A 120 0.816 -6.691 11.046 1.00 0.00 H new ATOM 0 HB2 LEU A 120 -1.762 -5.580 9.994 1.00 0.00 H new ATOM 0 HB3 LEU A 120 -0.219 -4.795 9.721 1.00 0.00 H new ATOM 0 HG LEU A 120 -0.772 -7.666 8.939 1.00 0.00 H new ATOM 0 HD11 LEU A 120 -1.098 -6.849 6.644 1.00 0.00 H new ATOM 0 HD12 LEU A 120 -2.346 -6.238 7.756 1.00 0.00 H new ATOM 0 HD13 LEU A 120 -1.019 -5.172 7.234 1.00 0.00 H new ATOM 0 HD21 LEU A 120 1.183 -7.373 7.481 1.00 0.00 H new ATOM 0 HD22 LEU A 120 1.412 -5.730 8.126 1.00 0.00 H new ATOM 0 HD23 LEU A 120 1.587 -7.140 9.198 1.00 0.00 H new