USER MOD reduce.3.24.130724 H: found=0, std=0, add=567, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 568 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 83 ASN : amide:sc= 0 K(o=0.62,f=-1.7!) USER MOD Set 1.2: A 84 HIS : no HE2:sc= 0.432 K(o=0.62,f=-1.4!) USER MOD Set 1.3: A 93 THR OG1 : rot -95:sc= 0.184 USER MOD Set 2.1: A 47 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 50 THR OG1 : rot -140:sc= 0.498 USER MOD Set 3.1: A 38 GLN : amide:sc= -1.33 X(o=-1.3,f=-0.85) USER MOD Set 3.2: A 45 ASN : amide:sc= 0 X(o=-1.3,f=-0.85) USER MOD Single : A 26 GLN : amide:sc= -0.354 X(o=-0.35,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.241 F(o=-1.2,f=-0.24) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.06) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot -122:sc= -2.69 USER MOD Single : A 54 GLN : amide:sc= -0.0564 X(o=-0.056,f=-0.067) USER MOD Single : A 55 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 65:sc= 0.527 USER MOD Single : A 66 THR OG1 : rot -14:sc= 0.434 USER MOD Single : A 68 GLN :FLIP amide:sc= -0.425 F(o=-1.5,f=-0.43) USER MOD Single : A 70 HIS : no HD1:sc= -0.153 K(o=-0.15,f=-3.8) USER MOD Single : A 71 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 77 GLN : amide:sc= 0.213 K(o=0.21,f=-0.31) USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 97 THR OG1 : rot 180:sc= -0.177 USER MOD ----------------------------------------------------------------- ATOM 353 N LEU A 24 -7.433 -6.534 -7.316 1.00 70.13 N ATOM 354 CA LEU A 24 -6.834 -6.227 -6.000 1.00 15.42 C ATOM 355 C LEU A 24 -5.387 -6.782 -5.889 1.00 54.23 C ATOM 356 O LEU A 24 -5.077 -7.791 -6.534 1.00 53.50 O ATOM 357 CB LEU A 24 -7.777 -6.736 -4.859 1.00 23.13 C ATOM 358 CG LEU A 24 -8.141 -8.272 -4.826 1.00 54.24 C ATOM 359 CD1 LEU A 24 -7.001 -9.147 -4.254 1.00 23.24 C ATOM 360 CD2 LEU A 24 -9.443 -8.505 -4.040 1.00 25.41 C ATOM 0 HA LEU A 24 -6.741 -5.146 -5.891 1.00 15.42 H new ATOM 0 HB2 LEU A 24 -7.314 -6.482 -3.905 1.00 23.13 H new ATOM 0 HB3 LEU A 24 -8.709 -6.174 -4.920 1.00 23.13 H new ATOM 0 HG LEU A 24 -8.287 -8.580 -5.861 1.00 54.24 H new ATOM 0 HD11 LEU A 24 -7.309 -10.193 -4.256 1.00 23.24 H new ATOM 0 HD12 LEU A 24 -6.109 -9.030 -4.869 1.00 23.24 H new ATOM 0 HD13 LEU A 24 -6.781 -8.836 -3.233 1.00 23.24 H new ATOM 0 HD21 LEU A 24 -9.676 -9.570 -4.029 1.00 25.41 H new ATOM 0 HD22 LEU A 24 -9.319 -8.150 -3.017 1.00 25.41 H new ATOM 0 HD23 LEU A 24 -10.258 -7.960 -4.516 1.00 25.41 H new ATOM 372 N PRO A 25 -4.486 -6.136 -5.077 1.00 3.20 N ATOM 373 CA PRO A 25 -3.043 -6.493 -5.019 1.00 15.23 C ATOM 374 C PRO A 25 -2.793 -7.951 -4.576 1.00 10.44 C ATOM 375 O PRO A 25 -3.245 -8.376 -3.506 1.00 65.24 O ATOM 376 CB PRO A 25 -2.451 -5.469 -4.016 1.00 54.21 C ATOM 377 CG PRO A 25 -3.447 -4.353 -4.011 1.00 73.12 C ATOM 378 CD PRO A 25 -4.790 -5.012 -4.160 1.00 44.30 C ATOM 0 HA PRO A 25 -2.575 -6.445 -6.002 1.00 15.23 H new ATOM 0 HB2 PRO A 25 -2.334 -5.904 -3.024 1.00 54.21 H new ATOM 0 HB3 PRO A 25 -1.466 -5.124 -4.332 1.00 54.21 H new ATOM 0 HG2 PRO A 25 -3.391 -3.781 -3.085 1.00 73.12 H new ATOM 0 HG3 PRO A 25 -3.259 -3.656 -4.828 1.00 73.12 H new ATOM 0 HD2 PRO A 25 -5.181 -5.361 -3.204 1.00 44.30 H new ATOM 0 HD3 PRO A 25 -5.532 -4.333 -4.580 1.00 44.30 H new ATOM 386 N GLN A 26 -2.083 -8.698 -5.429 1.00 23.25 N ATOM 387 CA GLN A 26 -1.806 -10.127 -5.247 1.00 65.11 C ATOM 388 C GLN A 26 -0.291 -10.330 -5.214 1.00 1.14 C ATOM 389 O GLN A 26 0.389 -10.095 -6.221 1.00 24.32 O ATOM 390 CB GLN A 26 -2.432 -10.954 -6.405 1.00 40.32 C ATOM 391 CG GLN A 26 -3.972 -10.991 -6.420 1.00 4.01 C ATOM 392 CD GLN A 26 -4.568 -11.846 -7.545 1.00 1.43 C ATOM 393 OE1 GLN A 26 -5.621 -12.469 -7.375 1.00 43.54 O ATOM 394 NE2 GLN A 26 -3.939 -11.860 -8.721 1.00 74.32 N ATOM 0 H GLN A 26 -1.676 -8.317 -6.283 1.00 23.25 H new ATOM 0 HA GLN A 26 -2.247 -10.469 -4.311 1.00 65.11 H new ATOM 0 HB2 GLN A 26 -2.084 -10.544 -7.353 1.00 40.32 H new ATOM 0 HB3 GLN A 26 -2.060 -11.977 -6.344 1.00 40.32 H new ATOM 0 HG2 GLN A 26 -4.325 -11.373 -5.462 1.00 4.01 H new ATOM 0 HG3 GLN A 26 -4.348 -9.972 -6.515 1.00 4.01 H new ATOM 0 HE21 GLN A 26 -3.070 -11.339 -8.841 1.00 74.32 H new ATOM 0 HE22 GLN A 26 -4.327 -12.392 -9.500 1.00 74.32 H new ATOM 403 N GLY A 27 0.228 -10.751 -4.056 1.00 31.41 N ATOM 404 CA GLY A 27 1.665 -10.972 -3.863 1.00 21.34 C ATOM 405 C GLY A 27 2.165 -10.231 -2.636 1.00 51.41 C ATOM 406 O GLY A 27 1.581 -9.215 -2.252 1.00 3.13 O ATOM 0 H GLY A 27 -0.334 -10.948 -3.228 1.00 31.41 H new ATOM 0 HA2 GLY A 27 1.862 -12.039 -3.755 1.00 21.34 H new ATOM 0 HA3 GLY A 27 2.211 -10.635 -4.744 1.00 21.34 H new ATOM 410 N ASP A 28 3.261 -10.720 -2.048 1.00 13.12 N ATOM 411 CA ASP A 28 3.775 -10.249 -0.751 1.00 41.31 C ATOM 412 C ASP A 28 4.291 -8.787 -0.809 1.00 24.25 C ATOM 413 O ASP A 28 4.057 -8.005 0.120 1.00 13.01 O ATOM 414 CB ASP A 28 4.875 -11.223 -0.262 1.00 22.33 C ATOM 415 CG ASP A 28 5.427 -10.872 1.127 1.00 52.42 C ATOM 416 OD1 ASP A 28 4.788 -11.238 2.139 1.00 1.20 O ATOM 417 OD2 ASP A 28 6.500 -10.240 1.212 1.00 45.23 O1- ATOM 0 H ASP A 28 3.825 -11.463 -2.461 1.00 13.12 H new ATOM 0 HA ASP A 28 2.952 -10.241 -0.036 1.00 41.31 H new ATOM 0 HB2 ASP A 28 4.470 -12.235 -0.239 1.00 22.33 H new ATOM 0 HB3 ASP A 28 5.694 -11.224 -0.981 1.00 22.33 H new ATOM 422 N ILE A 29 4.979 -8.432 -1.908 1.00 45.12 N ATOM 423 CA ILE A 29 5.473 -7.057 -2.137 1.00 72.23 C ATOM 424 C ILE A 29 4.310 -6.151 -2.589 1.00 33.44 C ATOM 425 O ILE A 29 4.193 -5.018 -2.125 1.00 40.41 O ATOM 426 CB ILE A 29 6.628 -7.001 -3.218 1.00 73.14 C ATOM 427 CG1 ILE A 29 7.820 -7.922 -2.821 1.00 61.55 C ATOM 428 CG2 ILE A 29 7.124 -5.546 -3.465 1.00 44.52 C ATOM 429 CD1 ILE A 29 8.513 -7.562 -1.514 1.00 22.02 C ATOM 0 H ILE A 29 5.209 -9.083 -2.659 1.00 45.12 H new ATOM 0 HA ILE A 29 5.886 -6.704 -1.192 1.00 72.23 H new ATOM 0 HB ILE A 29 6.204 -7.370 -4.152 1.00 73.14 H new ATOM 0 HG12 ILE A 29 7.458 -8.948 -2.750 1.00 61.55 H new ATOM 0 HG13 ILE A 29 8.558 -7.899 -3.623 1.00 61.55 H new ATOM 0 HG21 ILE A 29 7.916 -5.554 -4.214 1.00 44.52 H new ATOM 0 HG22 ILE A 29 6.295 -4.934 -3.821 1.00 44.52 H new ATOM 0 HG23 ILE A 29 7.509 -5.130 -2.534 1.00 44.52 H new ATOM 0 HD11 ILE A 29 9.327 -8.263 -1.329 1.00 22.02 H new ATOM 0 HD12 ILE A 29 8.913 -6.550 -1.581 1.00 22.02 H new ATOM 0 HD13 ILE A 29 7.796 -7.615 -0.695 1.00 22.02 H new ATOM 441 N GLU A 30 3.434 -6.677 -3.479 1.00 34.21 N ATOM 442 CA GLU A 30 2.366 -5.882 -4.119 1.00 13.43 C ATOM 443 C GLU A 30 1.322 -5.416 -3.082 1.00 61.33 C ATOM 444 O GLU A 30 0.875 -4.262 -3.107 1.00 22.24 O ATOM 445 CB GLU A 30 1.709 -6.701 -5.263 1.00 74.55 C ATOM 446 CG GLU A 30 0.879 -5.870 -6.266 1.00 75.30 C ATOM 447 CD GLU A 30 0.309 -6.707 -7.422 1.00 21.25 C ATOM 448 OE1 GLU A 30 1.105 -7.259 -8.212 1.00 53.31 O ATOM 449 OE2 GLU A 30 -0.929 -6.811 -7.563 1.00 11.23 O1- ATOM 0 H GLU A 30 3.450 -7.655 -3.769 1.00 34.21 H new ATOM 0 HA GLU A 30 2.808 -4.985 -4.552 1.00 13.43 H new ATOM 0 HB2 GLU A 30 2.492 -7.226 -5.810 1.00 74.55 H new ATOM 0 HB3 GLU A 30 1.064 -7.461 -4.822 1.00 74.55 H new ATOM 0 HG2 GLU A 30 0.058 -5.388 -5.736 1.00 75.30 H new ATOM 0 HG3 GLU A 30 1.504 -5.076 -6.675 1.00 75.30 H new ATOM 456 N LYS A 31 0.984 -6.321 -2.144 1.00 42.42 N ATOM 457 CA LYS A 31 0.048 -6.025 -1.043 1.00 20.43 C ATOM 458 C LYS A 31 0.686 -5.053 -0.025 1.00 72.31 C ATOM 459 O LYS A 31 -0.024 -4.268 0.601 1.00 64.23 O ATOM 460 CB LYS A 31 -0.389 -7.334 -0.320 1.00 51.54 C ATOM 461 CG LYS A 31 0.713 -7.984 0.553 1.00 73.43 C ATOM 462 CD LYS A 31 0.271 -9.276 1.285 1.00 15.44 C ATOM 463 CE LYS A 31 1.381 -9.840 2.193 1.00 1.21 C ATOM 464 NZ LYS A 31 0.982 -11.107 2.854 1.00 24.03 N1+ ATOM 0 H LYS A 31 1.350 -7.273 -2.128 1.00 42.42 H new ATOM 0 HA LYS A 31 -0.833 -5.552 -1.476 1.00 20.43 H new ATOM 0 HB2 LYS A 31 -1.252 -7.116 0.309 1.00 51.54 H new ATOM 0 HB3 LYS A 31 -0.715 -8.056 -1.069 1.00 51.54 H new ATOM 0 HG2 LYS A 31 1.571 -8.214 -0.079 1.00 73.43 H new ATOM 0 HG3 LYS A 31 1.048 -7.258 1.294 1.00 73.43 H new ATOM 0 HD2 LYS A 31 -0.615 -9.067 1.884 1.00 15.44 H new ATOM 0 HD3 LYS A 31 -0.012 -10.029 0.550 1.00 15.44 H new ATOM 0 HE2 LYS A 31 2.280 -10.010 1.600 1.00 1.21 H new ATOM 0 HE3 LYS A 31 1.635 -9.101 2.953 1.00 1.21 H new ATOM 0 HZ1 LYS A 31 1.761 -11.446 3.453 1.00 24.03 H new ATOM 0 HZ2 LYS A 31 0.140 -10.942 3.442 1.00 24.03 H new ATOM 0 HZ3 LYS A 31 0.765 -11.822 2.131 1.00 24.03 H new ATOM 478 N GLN A 32 2.031 -5.142 0.129 1.00 51.34 N ATOM 479 CA GLN A 32 2.809 -4.309 1.070 1.00 62.33 C ATOM 480 C GLN A 32 2.754 -2.839 0.648 1.00 21.14 C ATOM 481 O GLN A 32 2.363 -1.972 1.435 1.00 14.51 O ATOM 482 CB GLN A 32 4.287 -4.816 1.131 1.00 61.30 C ATOM 483 CG GLN A 32 5.273 -3.944 1.949 1.00 31.30 C ATOM 484 CD GLN A 32 4.878 -3.759 3.417 1.00 61.40 C ATOM 485 OE1 GLN A 32 5.248 -2.629 3.997 1.00 73.41 O flip ATOM 486 NE2 GLN A 32 4.255 -4.631 4.029 1.00 35.14 N flip ATOM 0 H GLN A 32 2.606 -5.798 -0.400 1.00 51.34 H new ATOM 0 HA GLN A 32 2.373 -4.392 2.065 1.00 62.33 H new ATOM 0 HB2 GLN A 32 4.288 -5.822 1.552 1.00 61.30 H new ATOM 0 HB3 GLN A 32 4.665 -4.897 0.112 1.00 61.30 H new ATOM 0 HG2 GLN A 32 6.263 -4.397 1.905 1.00 31.30 H new ATOM 0 HG3 GLN A 32 5.350 -2.964 1.479 1.00 31.30 H new ATOM 0 HE21 GLN A 32 3.984 -5.492 3.554 1.00 35.14 H new ATOM 0 HE22 GLN A 32 4.012 -4.491 5.010 1.00 35.14 H new ATOM 495 N VAL A 33 3.126 -2.602 -0.621 1.00 55.22 N ATOM 496 CA VAL A 33 3.100 -1.280 -1.257 1.00 63.40 C ATOM 497 C VAL A 33 1.688 -0.675 -1.172 1.00 62.45 C ATOM 498 O VAL A 33 1.518 0.468 -0.743 1.00 21.44 O ATOM 499 CB VAL A 33 3.540 -1.387 -2.762 1.00 20.12 C ATOM 500 CG1 VAL A 33 3.488 -0.023 -3.462 1.00 14.22 C ATOM 501 CG2 VAL A 33 4.946 -2.010 -2.886 1.00 32.25 C ATOM 0 H VAL A 33 3.459 -3.339 -1.242 1.00 55.22 H new ATOM 0 HA VAL A 33 3.799 -0.631 -0.729 1.00 63.40 H new ATOM 0 HB VAL A 33 2.830 -2.045 -3.262 1.00 20.12 H new ATOM 0 HG11 VAL A 33 3.799 -0.135 -4.501 1.00 14.22 H new ATOM 0 HG12 VAL A 33 2.470 0.365 -3.428 1.00 14.22 H new ATOM 0 HG13 VAL A 33 4.158 0.672 -2.956 1.00 14.22 H new ATOM 0 HG21 VAL A 33 5.225 -2.072 -3.938 1.00 32.25 H new ATOM 0 HG22 VAL A 33 5.667 -1.389 -2.355 1.00 32.25 H new ATOM 0 HG23 VAL A 33 4.940 -3.010 -2.453 1.00 32.25 H new ATOM 511 N ALA A 34 0.696 -1.504 -1.535 1.00 42.41 N ATOM 512 CA ALA A 34 -0.721 -1.136 -1.532 1.00 41.32 C ATOM 513 C ALA A 34 -1.196 -0.667 -0.156 1.00 23.24 C ATOM 514 O ALA A 34 -1.820 0.387 -0.040 1.00 71.30 O ATOM 515 CB ALA A 34 -1.562 -2.320 -1.988 1.00 32.45 C ATOM 0 H ALA A 34 0.863 -2.462 -1.843 1.00 42.41 H new ATOM 0 HA ALA A 34 -0.842 -0.302 -2.223 1.00 41.32 H new ATOM 0 HB1 ALA A 34 -2.616 -2.041 -1.984 1.00 32.45 H new ATOM 0 HB2 ALA A 34 -1.267 -2.609 -2.997 1.00 32.45 H new ATOM 0 HB3 ALA A 34 -1.406 -3.159 -1.310 1.00 32.45 H new ATOM 521 N ALA A 35 -0.852 -1.457 0.874 1.00 65.11 N ATOM 522 CA ALA A 35 -1.248 -1.195 2.263 1.00 53.42 C ATOM 523 C ALA A 35 -0.737 0.178 2.730 1.00 23.11 C ATOM 524 O ALA A 35 -1.467 0.921 3.381 1.00 22.43 O ATOM 525 CB ALA A 35 -0.719 -2.314 3.165 1.00 13.22 C ATOM 0 H ALA A 35 -0.288 -2.300 0.763 1.00 65.11 H new ATOM 0 HA ALA A 35 -2.336 -1.176 2.325 1.00 53.42 H new ATOM 0 HB1 ALA A 35 -1.013 -2.120 4.196 1.00 13.22 H new ATOM 0 HB2 ALA A 35 -1.135 -3.268 2.843 1.00 13.22 H new ATOM 0 HB3 ALA A 35 0.368 -2.351 3.099 1.00 13.22 H new ATOM 531 N LEU A 36 0.509 0.503 2.326 1.00 15.54 N ATOM 532 CA LEU A 36 1.166 1.778 2.657 1.00 31.03 C ATOM 533 C LEU A 36 0.477 2.960 1.945 1.00 71.02 C ATOM 534 O LEU A 36 0.269 4.013 2.550 1.00 43.20 O ATOM 535 CB LEU A 36 2.672 1.712 2.283 1.00 61.34 C ATOM 536 CG LEU A 36 3.495 0.593 2.994 1.00 63.04 C ATOM 537 CD1 LEU A 36 4.947 0.552 2.486 1.00 33.13 C ATOM 538 CD2 LEU A 36 3.440 0.737 4.528 1.00 1.31 C ATOM 0 H LEU A 36 1.087 -0.117 1.759 1.00 15.54 H new ATOM 0 HA LEU A 36 1.077 1.943 3.731 1.00 31.03 H new ATOM 0 HB2 LEU A 36 2.754 1.570 1.205 1.00 61.34 H new ATOM 0 HB3 LEU A 36 3.128 2.675 2.513 1.00 61.34 H new ATOM 0 HG LEU A 36 3.032 -0.360 2.739 1.00 63.04 H new ATOM 0 HD11 LEU A 36 5.491 -0.239 3.003 1.00 33.13 H new ATOM 0 HD12 LEU A 36 4.952 0.355 1.414 1.00 33.13 H new ATOM 0 HD13 LEU A 36 5.428 1.510 2.681 1.00 33.13 H new ATOM 0 HD21 LEU A 36 4.024 -0.059 4.989 1.00 1.31 H new ATOM 0 HD22 LEU A 36 3.852 1.704 4.818 1.00 1.31 H new ATOM 0 HD23 LEU A 36 2.405 0.668 4.863 1.00 1.31 H new ATOM 550 N TRP A 37 0.110 2.765 0.658 1.00 54.24 N ATOM 551 CA TRP A 37 -0.625 3.784 -0.136 1.00 63.41 C ATOM 552 C TRP A 37 -2.009 4.062 0.482 1.00 52.10 C ATOM 553 O TRP A 37 -2.503 5.179 0.428 1.00 22.01 O ATOM 554 CB TRP A 37 -0.811 3.339 -1.613 1.00 51.25 C ATOM 555 CG TRP A 37 0.433 3.253 -2.464 1.00 1.21 C ATOM 556 CD1 TRP A 37 1.729 3.198 -2.051 1.00 55.02 C ATOM 557 CD2 TRP A 37 0.475 3.192 -3.899 1.00 50.52 C ATOM 558 NE1 TRP A 37 2.569 3.111 -3.128 1.00 24.54 N ATOM 559 CE2 TRP A 37 1.827 3.097 -4.271 1.00 12.12 C ATOM 560 CE3 TRP A 37 -0.500 3.198 -4.901 1.00 72.34 C ATOM 561 CZ2 TRP A 37 2.231 3.022 -5.594 1.00 41.23 C ATOM 562 CZ3 TRP A 37 -0.095 3.123 -6.216 1.00 70.12 C ATOM 563 CH2 TRP A 37 1.262 3.029 -6.549 1.00 52.25 C ATOM 0 H TRP A 37 0.311 1.908 0.143 1.00 54.24 H new ATOM 0 HA TRP A 37 -0.024 4.693 -0.118 1.00 63.41 H new ATOM 0 HB2 TRP A 37 -1.291 2.360 -1.614 1.00 51.25 H new ATOM 0 HB3 TRP A 37 -1.502 4.033 -2.092 1.00 51.25 H new ATOM 0 HD1 TRP A 37 2.049 3.220 -1.020 1.00 55.02 H new ATOM 0 HE1 TRP A 37 3.587 3.064 -3.082 1.00 24.54 H new ATOM 0 HE3 TRP A 37 -1.549 3.260 -4.650 1.00 72.34 H new ATOM 0 HZ2 TRP A 37 3.277 2.960 -5.858 1.00 41.23 H new ATOM 0 HZ3 TRP A 37 -0.836 3.137 -7.002 1.00 70.12 H new ATOM 0 HH2 TRP A 37 1.546 2.960 -7.589 1.00 52.25 H new ATOM 574 N GLN A 38 -2.622 3.025 1.074 1.00 2.33 N ATOM 575 CA GLN A 38 -3.949 3.139 1.704 1.00 0.45 C ATOM 576 C GLN A 38 -3.884 3.941 3.011 1.00 42.50 C ATOM 577 O GLN A 38 -4.855 4.602 3.373 1.00 54.34 O ATOM 578 CB GLN A 38 -4.571 1.739 1.911 1.00 34.22 C ATOM 579 CG GLN A 38 -4.878 1.023 0.584 1.00 0.11 C ATOM 580 CD GLN A 38 -5.526 -0.350 0.716 1.00 4.21 C ATOM 581 OE1 GLN A 38 -6.274 -0.616 1.659 1.00 30.10 O ATOM 582 NE2 GLN A 38 -5.256 -1.235 -0.238 1.00 60.33 N ATOM 0 H GLN A 38 -2.217 2.091 1.130 1.00 2.33 H new ATOM 0 HA GLN A 38 -4.602 3.695 1.031 1.00 0.45 H new ATOM 0 HB2 GLN A 38 -3.889 1.126 2.500 1.00 34.22 H new ATOM 0 HB3 GLN A 38 -5.491 1.836 2.488 1.00 34.22 H new ATOM 0 HG2 GLN A 38 -5.534 1.660 -0.009 1.00 0.11 H new ATOM 0 HG3 GLN A 38 -3.948 0.915 0.026 1.00 0.11 H new ATOM 0 HE21 GLN A 38 -4.633 -0.984 -1.005 1.00 60.33 H new ATOM 0 HE22 GLN A 38 -5.672 -2.166 -0.203 1.00 60.33 H new ATOM 591 N GLN A 39 -2.720 3.905 3.688 1.00 42.33 N ATOM 592 CA GLN A 39 -2.481 4.710 4.903 1.00 41.25 C ATOM 593 C GLN A 39 -2.283 6.195 4.518 1.00 20.24 C ATOM 594 O GLN A 39 -3.029 7.077 4.959 1.00 61.30 O ATOM 595 CB GLN A 39 -1.231 4.197 5.680 1.00 0.45 C ATOM 596 CG GLN A 39 -1.210 2.684 5.975 1.00 74.12 C ATOM 597 CD GLN A 39 -2.400 2.163 6.794 1.00 64.34 C ATOM 598 OE1 GLN A 39 -2.939 2.850 7.664 1.00 21.00 O ATOM 599 NE2 GLN A 39 -2.833 0.948 6.508 1.00 41.43 N ATOM 0 H GLN A 39 -1.927 3.325 3.413 1.00 42.33 H new ATOM 0 HA GLN A 39 -3.351 4.613 5.552 1.00 41.25 H new ATOM 0 HB2 GLN A 39 -0.339 4.451 5.107 1.00 0.45 H new ATOM 0 HB3 GLN A 39 -1.166 4.735 6.626 1.00 0.45 H new ATOM 0 HG2 GLN A 39 -1.177 2.145 5.028 1.00 74.12 H new ATOM 0 HG3 GLN A 39 -0.290 2.446 6.509 1.00 74.12 H new ATOM 0 HE21 GLN A 39 -2.370 0.399 5.784 1.00 41.43 H new ATOM 0 HE22 GLN A 39 -3.630 0.559 7.012 1.00 41.43 H new ATOM 608 N LEU A 40 -1.288 6.423 3.636 1.00 3.11 N ATOM 609 CA LEU A 40 -0.789 7.761 3.261 1.00 53.24 C ATOM 610 C LEU A 40 -1.786 8.554 2.387 1.00 52.00 C ATOM 611 O LEU A 40 -2.050 9.729 2.661 1.00 33.43 O ATOM 612 CB LEU A 40 0.593 7.608 2.555 1.00 74.24 C ATOM 613 CG LEU A 40 1.849 7.425 3.481 1.00 21.41 C ATOM 614 CD1 LEU A 40 2.119 8.692 4.332 1.00 42.35 C ATOM 615 CD2 LEU A 40 1.756 6.164 4.378 1.00 42.14 C ATOM 0 H LEU A 40 -0.800 5.667 3.156 1.00 3.11 H new ATOM 0 HA LEU A 40 -0.673 8.347 4.173 1.00 53.24 H new ATOM 0 HB2 LEU A 40 0.538 6.750 1.885 1.00 74.24 H new ATOM 0 HB3 LEU A 40 0.755 8.488 1.933 1.00 74.24 H new ATOM 0 HG LEU A 40 2.698 7.276 2.814 1.00 21.41 H new ATOM 0 HD11 LEU A 40 2.995 8.529 4.960 1.00 42.35 H new ATOM 0 HD12 LEU A 40 2.298 9.542 3.673 1.00 42.35 H new ATOM 0 HD13 LEU A 40 1.254 8.898 4.962 1.00 42.35 H new ATOM 0 HD21 LEU A 40 2.651 6.090 4.995 1.00 42.14 H new ATOM 0 HD22 LEU A 40 0.878 6.238 5.020 1.00 42.14 H new ATOM 0 HD23 LEU A 40 1.673 5.276 3.751 1.00 42.14 H new ATOM 627 N LEU A 41 -2.315 7.916 1.321 1.00 35.22 N ATOM 628 CA LEU A 41 -3.319 8.550 0.426 1.00 70.23 C ATOM 629 C LEU A 41 -4.716 8.586 1.082 1.00 33.32 C ATOM 630 O LEU A 41 -5.616 9.259 0.565 1.00 54.24 O ATOM 631 CB LEU A 41 -3.412 7.800 -0.937 1.00 41.42 C ATOM 632 CG LEU A 41 -2.098 7.615 -1.745 1.00 74.03 C ATOM 633 CD1 LEU A 41 -2.320 6.790 -3.035 1.00 24.14 C ATOM 634 CD2 LEU A 41 -1.442 8.970 -2.052 1.00 12.04 C ATOM 0 H LEU A 41 -2.067 6.963 1.056 1.00 35.22 H new ATOM 0 HA LEU A 41 -2.984 9.572 0.250 1.00 70.23 H new ATOM 0 HB2 LEU A 41 -3.833 6.812 -0.749 1.00 41.42 H new ATOM 0 HB3 LEU A 41 -4.122 8.335 -1.568 1.00 41.42 H new ATOM 0 HG LEU A 41 -1.412 7.044 -1.119 1.00 74.03 H new ATOM 0 HD11 LEU A 41 -1.375 6.686 -3.568 1.00 24.14 H new ATOM 0 HD12 LEU A 41 -2.700 5.802 -2.774 1.00 24.14 H new ATOM 0 HD13 LEU A 41 -3.042 7.300 -3.673 1.00 24.14 H new ATOM 0 HD21 LEU A 41 -0.524 8.810 -2.618 1.00 12.04 H new ATOM 0 HD22 LEU A 41 -2.128 9.582 -2.638 1.00 12.04 H new ATOM 0 HD23 LEU A 41 -1.208 9.481 -1.118 1.00 12.04 H new ATOM 646 N SER A 42 -4.882 7.834 2.195 1.00 20.12 N ATOM 647 CA SER A 42 -6.151 7.730 2.946 1.00 20.24 C ATOM 648 C SER A 42 -7.267 7.126 2.060 1.00 22.53 C ATOM 649 O SER A 42 -8.422 7.566 2.082 1.00 31.52 O ATOM 650 CB SER A 42 -6.549 9.108 3.551 1.00 50.24 C ATOM 651 OG SER A 42 -5.489 9.650 4.323 1.00 21.51 O ATOM 0 H SER A 42 -4.129 7.277 2.600 1.00 20.12 H new ATOM 0 HA SER A 42 -6.008 7.046 3.783 1.00 20.24 H new ATOM 0 HB2 SER A 42 -6.810 9.799 2.750 1.00 50.24 H new ATOM 0 HB3 SER A 42 -7.436 8.993 4.174 1.00 50.24 H new ATOM 0 HG SER A 42 -5.762 10.516 4.691 1.00 21.51 H new ATOM 657 N THR A 43 -6.890 6.073 1.313 1.00 74.42 N ATOM 658 CA THR A 43 -7.765 5.391 0.343 1.00 15.14 C ATOM 659 C THR A 43 -8.325 4.093 0.948 1.00 0.14 C ATOM 660 O THR A 43 -7.682 3.486 1.818 1.00 71.40 O ATOM 661 CB THR A 43 -6.971 5.057 -0.966 1.00 13.14 C ATOM 662 OG1 THR A 43 -5.848 4.219 -0.649 1.00 63.00 O ATOM 663 CG2 THR A 43 -6.458 6.321 -1.678 1.00 3.04 C ATOM 0 H THR A 43 -5.956 5.666 1.367 1.00 74.42 H new ATOM 0 HA THR A 43 -8.592 6.059 0.100 1.00 15.14 H new ATOM 0 HB THR A 43 -7.660 4.546 -1.638 1.00 13.14 H new ATOM 0 HG1 THR A 43 -5.021 4.655 -0.944 1.00 63.00 H new ATOM 0 HG21 THR A 43 -5.915 6.036 -2.579 1.00 3.04 H new ATOM 0 HG22 THR A 43 -7.303 6.954 -1.949 1.00 3.04 H new ATOM 0 HG23 THR A 43 -5.793 6.869 -1.011 1.00 3.04 H new ATOM 671 N GLY A 44 -9.524 3.683 0.486 1.00 53.13 N ATOM 672 CA GLY A 44 -10.160 2.445 0.948 1.00 64.52 C ATOM 673 C GLY A 44 -9.427 1.204 0.474 1.00 21.32 C ATOM 674 O GLY A 44 -9.136 0.305 1.270 1.00 0.01 O ATOM 0 H GLY A 44 -10.067 4.197 -0.208 1.00 53.13 H new ATOM 0 HA2 GLY A 44 -10.200 2.446 2.037 1.00 64.52 H new ATOM 0 HA3 GLY A 44 -11.189 2.414 0.591 1.00 64.52 H new ATOM 678 N ASN A 45 -9.115 1.171 -0.825 1.00 43.32 N ATOM 679 CA ASN A 45 -8.338 0.087 -1.443 1.00 33.54 C ATOM 680 C ASN A 45 -7.721 0.587 -2.747 1.00 32.40 C ATOM 681 O ASN A 45 -8.444 0.903 -3.699 1.00 42.11 O ATOM 682 CB ASN A 45 -9.213 -1.173 -1.717 1.00 62.20 C ATOM 683 CG ASN A 45 -8.440 -2.357 -2.327 1.00 2.21 C ATOM 684 OD1 ASN A 45 -7.269 -2.592 -2.015 1.00 4.40 O ATOM 685 ND2 ASN A 45 -9.082 -3.101 -3.222 1.00 11.40 N ATOM 0 H ASN A 45 -9.395 1.899 -1.483 1.00 43.32 H new ATOM 0 HA ASN A 45 -7.553 -0.206 -0.746 1.00 33.54 H new ATOM 0 HB2 ASN A 45 -9.670 -1.495 -0.781 1.00 62.20 H new ATOM 0 HB3 ASN A 45 -10.025 -0.898 -2.390 1.00 62.20 H new ATOM 0 HD21 ASN A 45 -8.607 -3.886 -3.667 1.00 11.40 H new ATOM 0 HD22 ASN A 45 -10.050 -2.887 -3.463 1.00 11.40 H new ATOM 692 N VAL A 46 -6.390 0.707 -2.762 1.00 23.21 N ATOM 693 CA VAL A 46 -5.621 0.874 -4.003 1.00 42.32 C ATOM 694 C VAL A 46 -5.266 -0.531 -4.536 1.00 61.44 C ATOM 695 O VAL A 46 -4.850 -1.412 -3.773 1.00 22.00 O ATOM 696 CB VAL A 46 -4.320 1.742 -3.796 1.00 5.41 C ATOM 697 CG1 VAL A 46 -4.664 3.203 -3.424 1.00 5.20 C ATOM 698 CG2 VAL A 46 -3.383 1.128 -2.745 1.00 21.14 C ATOM 0 H VAL A 46 -5.816 0.691 -1.919 1.00 23.21 H new ATOM 0 HA VAL A 46 -6.230 1.417 -4.726 1.00 42.32 H new ATOM 0 HB VAL A 46 -3.794 1.748 -4.751 1.00 5.41 H new ATOM 0 HG11 VAL A 46 -3.743 3.771 -3.289 1.00 5.20 H new ATOM 0 HG12 VAL A 46 -5.254 3.653 -4.223 1.00 5.20 H new ATOM 0 HG13 VAL A 46 -5.238 3.217 -2.497 1.00 5.20 H new ATOM 0 HG21 VAL A 46 -2.500 1.757 -2.633 1.00 21.14 H new ATOM 0 HG22 VAL A 46 -3.903 1.060 -1.789 1.00 21.14 H new ATOM 0 HG23 VAL A 46 -3.080 0.131 -3.065 1.00 21.14 H new ATOM 708 N THR A 47 -5.475 -0.738 -5.831 1.00 73.01 N ATOM 709 CA THR A 47 -5.288 -2.034 -6.500 1.00 43.44 C ATOM 710 C THR A 47 -4.086 -1.972 -7.459 1.00 65.32 C ATOM 711 O THR A 47 -3.419 -0.938 -7.535 1.00 75.51 O ATOM 712 CB THR A 47 -6.596 -2.385 -7.256 1.00 32.54 C ATOM 713 OG1 THR A 47 -6.897 -1.354 -8.215 1.00 12.41 O ATOM 714 CG2 THR A 47 -7.771 -2.543 -6.267 1.00 33.43 C ATOM 0 H THR A 47 -5.785 -0.000 -6.463 1.00 73.01 H new ATOM 0 HA THR A 47 -5.076 -2.812 -5.767 1.00 43.44 H new ATOM 0 HB THR A 47 -6.453 -3.332 -7.777 1.00 32.54 H new ATOM 0 HG1 THR A 47 -7.723 -1.581 -8.691 1.00 12.41 H new ATOM 0 HG21 THR A 47 -8.679 -2.789 -6.817 1.00 33.43 H new ATOM 0 HG22 THR A 47 -7.547 -3.342 -5.561 1.00 33.43 H new ATOM 0 HG23 THR A 47 -7.918 -1.609 -5.724 1.00 33.43 H new ATOM 722 N ARG A 48 -3.832 -3.072 -8.204 1.00 44.13 N ATOM 723 CA ARG A 48 -2.641 -3.198 -9.075 1.00 34.10 C ATOM 724 C ARG A 48 -2.578 -2.084 -10.157 1.00 73.05 C ATOM 725 O ARG A 48 -1.484 -1.646 -10.545 1.00 4.03 O ATOM 726 CB ARG A 48 -2.599 -4.604 -9.751 1.00 62.33 C ATOM 727 CG ARG A 48 -3.698 -4.856 -10.806 1.00 43.32 C ATOM 728 CD ARG A 48 -3.482 -6.140 -11.627 1.00 52.31 C ATOM 729 NE ARG A 48 -4.468 -6.281 -12.716 1.00 60.02 N ATOM 730 CZ ARG A 48 -4.252 -6.902 -13.890 1.00 75.14 C ATOM 731 NH1 ARG A 48 -3.069 -7.449 -14.176 1.00 61.32 N1+ ATOM 732 NH2 ARG A 48 -5.229 -6.977 -14.777 1.00 4.42 N ATOM 0 H ARG A 48 -4.441 -3.890 -8.219 1.00 44.13 H new ATOM 0 HA ARG A 48 -1.768 -3.081 -8.434 1.00 34.10 H new ATOM 0 HB2 ARG A 48 -1.626 -4.733 -10.225 1.00 62.33 H new ATOM 0 HB3 ARG A 48 -2.680 -5.366 -8.975 1.00 62.33 H new ATOM 0 HG2 ARG A 48 -4.664 -4.913 -10.305 1.00 43.32 H new ATOM 0 HG3 ARG A 48 -3.741 -4.004 -11.484 1.00 43.32 H new ATOM 0 HD2 ARG A 48 -2.477 -6.134 -12.048 1.00 52.31 H new ATOM 0 HD3 ARG A 48 -3.546 -7.005 -10.967 1.00 52.31 H new ATOM 0 HE ARG A 48 -5.391 -5.873 -12.566 1.00 60.02 H new ATOM 0 HH11 ARG A 48 -2.308 -7.401 -13.499 1.00 61.32 H new ATOM 0 HH12 ARG A 48 -2.926 -7.915 -15.072 1.00 61.32 H new ATOM 0 HH21 ARG A 48 -6.139 -6.566 -14.569 1.00 4.42 H new ATOM 0 HH22 ARG A 48 -5.073 -7.446 -15.669 1.00 4.42 H new ATOM 746 N GLU A 49 -3.766 -1.623 -10.616 1.00 22.03 N ATOM 747 CA GLU A 49 -3.888 -0.627 -11.710 1.00 45.22 C ATOM 748 C GLU A 49 -4.108 0.794 -11.175 1.00 23.22 C ATOM 749 O GLU A 49 -4.414 1.711 -11.950 1.00 41.24 O ATOM 750 CB GLU A 49 -5.041 -1.033 -12.681 1.00 62.41 C ATOM 751 CG GLU A 49 -4.930 -2.456 -13.276 1.00 31.43 C ATOM 752 CD GLU A 49 -3.641 -2.702 -14.093 1.00 0.21 C ATOM 753 OE1 GLU A 49 -2.615 -3.148 -13.522 1.00 1.05 O ATOM 754 OE2 GLU A 49 -3.644 -2.452 -15.315 1.00 70.13 O1- ATOM 0 H GLU A 49 -4.664 -1.929 -10.241 1.00 22.03 H new ATOM 0 HA GLU A 49 -2.945 -0.621 -12.257 1.00 45.22 H new ATOM 0 HB2 GLU A 49 -5.989 -0.952 -12.148 1.00 62.41 H new ATOM 0 HB3 GLU A 49 -5.074 -0.315 -13.501 1.00 62.41 H new ATOM 0 HG2 GLU A 49 -4.976 -3.182 -12.464 1.00 31.43 H new ATOM 0 HG3 GLU A 49 -5.793 -2.638 -13.916 1.00 31.43 H new ATOM 761 N THR A 50 -3.944 0.977 -9.854 1.00 30.42 N ATOM 762 CA THR A 50 -3.921 2.304 -9.246 1.00 25.33 C ATOM 763 C THR A 50 -2.540 2.930 -9.461 1.00 63.25 C ATOM 764 O THR A 50 -1.514 2.349 -9.083 1.00 33.52 O ATOM 765 CB THR A 50 -4.250 2.260 -7.721 1.00 55.31 C ATOM 766 OG1 THR A 50 -5.547 1.663 -7.535 1.00 31.21 O ATOM 767 CG2 THR A 50 -4.228 3.671 -7.083 1.00 50.50 C ATOM 0 H THR A 50 -3.825 0.213 -9.189 1.00 30.42 H new ATOM 0 HA THR A 50 -4.692 2.907 -9.726 1.00 25.33 H new ATOM 0 HB THR A 50 -3.483 1.664 -7.226 1.00 55.31 H new ATOM 0 HG1 THR A 50 -6.030 2.143 -6.830 1.00 31.21 H new ATOM 0 HG21 THR A 50 -4.462 3.594 -6.021 1.00 50.50 H new ATOM 0 HG22 THR A 50 -3.238 4.110 -7.205 1.00 50.50 H new ATOM 0 HG23 THR A 50 -4.968 4.303 -7.573 1.00 50.50 H new ATOM 775 N ASP A 51 -2.532 4.089 -10.113 1.00 54.25 N ATOM 776 CA ASP A 51 -1.333 4.897 -10.325 1.00 54.15 C ATOM 777 C ASP A 51 -1.253 5.958 -9.214 1.00 2.24 C ATOM 778 O ASP A 51 -2.205 6.718 -9.036 1.00 73.44 O ATOM 779 CB ASP A 51 -1.378 5.548 -11.732 1.00 63.35 C ATOM 780 CG ASP A 51 -1.403 4.525 -12.878 1.00 21.41 C ATOM 781 OD1 ASP A 51 -0.353 4.270 -13.515 1.00 73.24 O ATOM 782 OD2 ASP A 51 -2.480 3.957 -13.142 1.00 14.11 O1- ATOM 0 H ASP A 51 -3.373 4.501 -10.516 1.00 54.25 H new ATOM 0 HA ASP A 51 -0.440 4.274 -10.280 1.00 54.15 H new ATOM 0 HB2 ASP A 51 -2.261 6.183 -11.802 1.00 63.35 H new ATOM 0 HB3 ASP A 51 -0.510 6.196 -11.852 1.00 63.35 H new ATOM 787 N PHE A 52 -0.115 5.988 -8.473 1.00 15.33 N ATOM 788 CA PHE A 52 0.072 6.827 -7.258 1.00 23.21 C ATOM 789 C PHE A 52 -0.301 8.312 -7.489 1.00 74.55 C ATOM 790 O PHE A 52 -1.171 8.860 -6.799 1.00 35.40 O ATOM 791 CB PHE A 52 1.549 6.721 -6.773 1.00 13.50 C ATOM 792 CG PHE A 52 1.829 7.402 -5.433 1.00 55.14 C ATOM 793 CD1 PHE A 52 1.594 6.730 -4.235 1.00 1.13 C ATOM 794 CD2 PHE A 52 2.318 8.710 -5.367 1.00 14.22 C ATOM 795 CE1 PHE A 52 1.834 7.335 -3.022 1.00 74.22 C ATOM 796 CE2 PHE A 52 2.554 9.313 -4.152 1.00 12.12 C ATOM 797 CZ PHE A 52 2.313 8.627 -2.980 1.00 55.42 C ATOM 0 H PHE A 52 0.705 5.427 -8.703 1.00 15.33 H new ATOM 0 HA PHE A 52 -0.606 6.445 -6.495 1.00 23.21 H new ATOM 0 HB2 PHE A 52 1.817 5.667 -6.693 1.00 13.50 H new ATOM 0 HB3 PHE A 52 2.199 7.159 -7.531 1.00 13.50 H new ATOM 0 HD1 PHE A 52 1.217 5.718 -4.259 1.00 1.13 H new ATOM 0 HD2 PHE A 52 2.513 9.254 -6.280 1.00 14.22 H new ATOM 0 HE1 PHE A 52 1.647 6.798 -2.104 1.00 74.22 H new ATOM 0 HE2 PHE A 52 2.929 10.325 -4.117 1.00 12.12 H new ATOM 0 HZ PHE A 52 2.500 9.102 -2.028 1.00 55.42 H new ATOM 807 N PHE A 53 0.365 8.930 -8.475 1.00 45.50 N ATOM 808 CA PHE A 53 0.220 10.371 -8.782 1.00 72.24 C ATOM 809 C PHE A 53 -1.153 10.676 -9.412 1.00 45.11 C ATOM 810 O PHE A 53 -1.719 11.762 -9.220 1.00 52.24 O ATOM 811 CB PHE A 53 1.382 10.833 -9.704 1.00 3.44 C ATOM 812 CG PHE A 53 2.762 10.730 -9.040 1.00 60.41 C ATOM 813 CD1 PHE A 53 3.367 11.846 -8.456 1.00 22.42 C ATOM 814 CD2 PHE A 53 3.443 9.514 -8.977 1.00 24.44 C ATOM 815 CE1 PHE A 53 4.599 11.747 -7.837 1.00 54.35 C ATOM 816 CE2 PHE A 53 4.672 9.422 -8.357 1.00 64.41 C ATOM 817 CZ PHE A 53 5.251 10.536 -7.787 1.00 3.13 C ATOM 0 H PHE A 53 1.023 8.448 -9.087 1.00 45.50 H new ATOM 0 HA PHE A 53 0.273 10.932 -7.849 1.00 72.24 H new ATOM 0 HB2 PHE A 53 1.378 10.230 -10.612 1.00 3.44 H new ATOM 0 HB3 PHE A 53 1.208 11.866 -10.006 1.00 3.44 H new ATOM 0 HD1 PHE A 53 2.864 12.801 -8.489 1.00 22.42 H new ATOM 0 HD2 PHE A 53 3.002 8.633 -9.419 1.00 24.44 H new ATOM 0 HE1 PHE A 53 5.051 12.621 -7.392 1.00 54.35 H new ATOM 0 HE2 PHE A 53 5.184 8.472 -8.318 1.00 64.41 H new ATOM 0 HZ PHE A 53 6.213 10.459 -7.303 1.00 3.13 H new ATOM 827 N GLN A 54 -1.687 9.673 -10.123 1.00 1.01 N ATOM 828 CA GLN A 54 -2.987 9.750 -10.810 1.00 74.21 C ATOM 829 C GLN A 54 -4.156 9.561 -9.807 1.00 71.10 C ATOM 830 O GLN A 54 -5.277 9.978 -10.076 1.00 22.35 O ATOM 831 CB GLN A 54 -3.011 8.677 -11.936 1.00 70.42 C ATOM 832 CG GLN A 54 -4.182 8.748 -12.939 1.00 2.40 C ATOM 833 CD GLN A 54 -4.300 10.107 -13.619 1.00 13.42 C ATOM 834 OE1 GLN A 54 -3.644 10.380 -14.629 1.00 42.14 O ATOM 835 NE2 GLN A 54 -5.165 10.961 -13.096 1.00 41.44 N ATOM 0 H GLN A 54 -1.223 8.772 -10.240 1.00 1.01 H new ATOM 0 HA GLN A 54 -3.117 10.737 -11.254 1.00 74.21 H new ATOM 0 HB2 GLN A 54 -2.079 8.751 -12.496 1.00 70.42 H new ATOM 0 HB3 GLN A 54 -3.024 7.693 -11.468 1.00 70.42 H new ATOM 0 HG2 GLN A 54 -4.050 7.978 -13.699 1.00 2.40 H new ATOM 0 HG3 GLN A 54 -5.114 8.526 -12.418 1.00 2.40 H new ATOM 0 HE21 GLN A 54 -5.692 10.706 -12.261 1.00 41.44 H new ATOM 0 HE22 GLN A 54 -5.305 11.874 -13.528 1.00 41.44 H new ATOM 844 N GLN A 55 -3.858 8.952 -8.643 1.00 65.50 N ATOM 845 CA GLN A 55 -4.837 8.731 -7.548 1.00 4.31 C ATOM 846 C GLN A 55 -5.030 10.017 -6.708 1.00 22.01 C ATOM 847 O GLN A 55 -6.066 10.198 -6.057 1.00 34.43 O ATOM 848 CB GLN A 55 -4.324 7.555 -6.652 1.00 23.10 C ATOM 849 CG GLN A 55 -5.219 7.188 -5.441 1.00 62.41 C ATOM 850 CD GLN A 55 -6.620 6.690 -5.812 1.00 45.42 C ATOM 851 OE1 GLN A 55 -6.821 6.050 -6.845 1.00 53.43 O ATOM 852 NE2 GLN A 55 -7.605 7.000 -4.984 1.00 21.41 N ATOM 0 H GLN A 55 -2.927 8.595 -8.430 1.00 65.50 H new ATOM 0 HA GLN A 55 -5.807 8.474 -7.973 1.00 4.31 H new ATOM 0 HB2 GLN A 55 -4.211 6.670 -7.278 1.00 23.10 H new ATOM 0 HB3 GLN A 55 -3.332 7.812 -6.281 1.00 23.10 H new ATOM 0 HG2 GLN A 55 -4.717 6.418 -4.855 1.00 62.41 H new ATOM 0 HG3 GLN A 55 -5.317 8.064 -4.799 1.00 62.41 H new ATOM 0 HE21 GLN A 55 -7.410 7.531 -4.135 1.00 21.41 H new ATOM 0 HE22 GLN A 55 -8.559 6.708 -5.195 1.00 21.41 H new ATOM 861 N GLY A 56 -4.039 10.921 -6.762 1.00 32.24 N ATOM 862 CA GLY A 56 -4.056 12.157 -5.967 1.00 41.52 C ATOM 863 C GLY A 56 -2.863 12.268 -5.023 1.00 33.41 C ATOM 864 O GLY A 56 -2.871 13.098 -4.107 1.00 14.03 O ATOM 0 H GLY A 56 -3.213 10.817 -7.351 1.00 32.24 H new ATOM 0 HA2 GLY A 56 -4.064 13.016 -6.638 1.00 41.52 H new ATOM 0 HA3 GLY A 56 -4.978 12.198 -5.387 1.00 41.52 H new ATOM 868 N GLY A 57 -1.840 11.416 -5.238 1.00 3.33 N ATOM 869 CA GLY A 57 -0.573 11.507 -4.510 1.00 61.32 C ATOM 870 C GLY A 57 0.410 12.418 -5.232 1.00 54.21 C ATOM 871 O GLY A 57 0.372 12.511 -6.457 1.00 41.51 O ATOM 0 H GLY A 57 -1.875 10.655 -5.916 1.00 3.33 H new ATOM 0 HA2 GLY A 57 -0.754 11.887 -3.505 1.00 61.32 H new ATOM 0 HA3 GLY A 57 -0.140 10.513 -4.402 1.00 61.32 H new ATOM 875 N ASP A 58 1.275 13.105 -4.479 1.00 1.54 N ATOM 876 CA ASP A 58 2.317 14.002 -5.042 1.00 52.00 C ATOM 877 C ASP A 58 3.707 13.474 -4.680 1.00 42.45 C ATOM 878 O ASP A 58 3.816 12.510 -3.928 1.00 2.52 O ATOM 879 CB ASP A 58 2.128 15.452 -4.534 1.00 33.24 C ATOM 880 CG ASP A 58 0.866 16.117 -5.106 1.00 13.43 C ATOM 881 OD1 ASP A 58 0.766 16.257 -6.344 1.00 33.43 O ATOM 882 OD2 ASP A 58 -0.027 16.512 -4.336 1.00 24.25 O1- ATOM 0 H ASP A 58 1.281 13.062 -3.460 1.00 1.54 H new ATOM 0 HA ASP A 58 2.219 14.016 -6.128 1.00 52.00 H new ATOM 0 HB2 ASP A 58 2.071 15.447 -3.446 1.00 33.24 H new ATOM 0 HB3 ASP A 58 3.002 16.045 -4.805 1.00 33.24 H new ATOM 887 N SER A 59 4.754 14.128 -5.221 1.00 60.21 N ATOM 888 CA SER A 59 6.168 13.730 -5.028 1.00 54.11 C ATOM 889 C SER A 59 6.624 13.901 -3.563 1.00 51.42 C ATOM 890 O SER A 59 7.464 13.140 -3.079 1.00 32.40 O ATOM 891 CB SER A 59 7.070 14.536 -5.999 1.00 62.22 C ATOM 892 OG SER A 59 6.861 15.936 -5.869 1.00 1.02 O ATOM 0 H SER A 59 4.644 14.954 -5.809 1.00 60.21 H new ATOM 0 HA SER A 59 6.260 12.668 -5.256 1.00 54.11 H new ATOM 0 HB2 SER A 59 8.116 14.304 -5.801 1.00 62.22 H new ATOM 0 HB3 SER A 59 6.864 14.231 -7.025 1.00 62.22 H new ATOM 0 HG SER A 59 7.446 16.413 -6.494 1.00 1.02 H new ATOM 898 N LEU A 60 6.040 14.899 -2.873 1.00 4.34 N ATOM 899 CA LEU A 60 6.271 15.164 -1.440 1.00 53.11 C ATOM 900 C LEU A 60 5.693 14.002 -0.604 1.00 0.24 C ATOM 901 O LEU A 60 6.373 13.441 0.269 1.00 11.31 O ATOM 902 CB LEU A 60 5.618 16.541 -1.078 1.00 71.23 C ATOM 903 CG LEU A 60 5.954 17.202 0.313 1.00 73.24 C ATOM 904 CD1 LEU A 60 5.204 16.556 1.504 1.00 73.34 C ATOM 905 CD2 LEU A 60 7.479 17.232 0.550 1.00 2.34 C ATOM 0 H LEU A 60 5.385 15.553 -3.301 1.00 4.34 H new ATOM 0 HA LEU A 60 7.336 15.224 -1.217 1.00 53.11 H new ATOM 0 HB2 LEU A 60 5.896 17.252 -1.856 1.00 71.23 H new ATOM 0 HB3 LEU A 60 4.536 16.417 -1.131 1.00 71.23 H new ATOM 0 HG LEU A 60 5.589 18.228 0.263 1.00 73.24 H new ATOM 0 HD11 LEU A 60 5.484 17.062 2.428 1.00 73.34 H new ATOM 0 HD12 LEU A 60 4.129 16.650 1.351 1.00 73.34 H new ATOM 0 HD13 LEU A 60 5.470 15.501 1.573 1.00 73.34 H new ATOM 0 HD21 LEU A 60 7.688 17.692 1.516 1.00 2.34 H new ATOM 0 HD22 LEU A 60 7.869 16.214 0.541 1.00 2.34 H new ATOM 0 HD23 LEU A 60 7.959 17.811 -0.239 1.00 2.34 H new ATOM 917 N LEU A 61 4.427 13.650 -0.914 1.00 23.13 N ATOM 918 CA LEU A 61 3.696 12.523 -0.297 1.00 75.35 C ATOM 919 C LEU A 61 4.440 11.199 -0.606 1.00 3.34 C ATOM 920 O LEU A 61 4.521 10.304 0.240 1.00 4.34 O ATOM 921 CB LEU A 61 2.224 12.516 -0.846 1.00 22.23 C ATOM 922 CG LEU A 61 1.107 11.867 0.046 1.00 3.41 C ATOM 923 CD1 LEU A 61 -0.306 12.270 -0.440 1.00 30.44 C ATOM 924 CD2 LEU A 61 1.228 10.334 0.132 1.00 32.52 C ATOM 0 H LEU A 61 3.875 14.149 -1.612 1.00 23.13 H new ATOM 0 HA LEU A 61 3.654 12.631 0.787 1.00 75.35 H new ATOM 0 HB2 LEU A 61 1.936 13.549 -1.042 1.00 22.23 H new ATOM 0 HB3 LEU A 61 2.228 11.998 -1.805 1.00 22.23 H new ATOM 0 HG LEU A 61 1.257 12.259 1.052 1.00 3.41 H new ATOM 0 HD11 LEU A 61 -1.057 11.804 0.198 1.00 30.44 H new ATOM 0 HD12 LEU A 61 -0.412 13.354 -0.393 1.00 30.44 H new ATOM 0 HD13 LEU A 61 -0.446 11.936 -1.468 1.00 30.44 H new ATOM 0 HD21 LEU A 61 0.430 9.941 0.761 1.00 32.52 H new ATOM 0 HD22 LEU A 61 1.147 9.906 -0.867 1.00 32.52 H new ATOM 0 HD23 LEU A 61 2.194 10.069 0.563 1.00 32.52 H new ATOM 936 N ALA A 62 5.017 11.141 -1.817 1.00 33.11 N ATOM 937 CA ALA A 62 5.734 9.975 -2.343 1.00 42.11 C ATOM 938 C ALA A 62 7.048 9.730 -1.592 1.00 72.13 C ATOM 939 O ALA A 62 7.415 8.582 -1.362 1.00 22.43 O ATOM 940 CB ALA A 62 5.985 10.168 -3.842 1.00 71.54 C ATOM 0 H ALA A 62 4.996 11.924 -2.471 1.00 33.11 H new ATOM 0 HA ALA A 62 5.116 9.090 -2.192 1.00 42.11 H new ATOM 0 HB1 ALA A 62 6.518 9.303 -4.236 1.00 71.54 H new ATOM 0 HB2 ALA A 62 5.032 10.274 -4.360 1.00 71.54 H new ATOM 0 HB3 ALA A 62 6.584 11.065 -3.998 1.00 71.54 H new ATOM 946 N THR A 63 7.738 10.820 -1.209 1.00 51.40 N ATOM 947 CA THR A 63 8.989 10.751 -0.428 1.00 42.43 C ATOM 948 C THR A 63 8.708 10.172 0.976 1.00 34.11 C ATOM 949 O THR A 63 9.478 9.356 1.501 1.00 41.22 O ATOM 950 CB THR A 63 9.658 12.164 -0.320 1.00 51.23 C ATOM 951 OG1 THR A 63 9.845 12.713 -1.637 1.00 2.45 O ATOM 952 CG2 THR A 63 11.026 12.118 0.390 1.00 61.44 C ATOM 0 H THR A 63 7.446 11.772 -1.431 1.00 51.40 H new ATOM 0 HA THR A 63 9.684 10.090 -0.946 1.00 42.43 H new ATOM 0 HB THR A 63 8.989 12.787 0.273 1.00 51.23 H new ATOM 0 HG1 THR A 63 8.972 12.873 -2.052 1.00 2.45 H new ATOM 0 HG21 THR A 63 11.445 13.123 0.438 1.00 61.44 H new ATOM 0 HG22 THR A 63 10.899 11.730 1.400 1.00 61.44 H new ATOM 0 HG23 THR A 63 11.703 11.469 -0.166 1.00 61.44 H new ATOM 960 N ARG A 64 7.563 10.575 1.553 1.00 32.53 N ATOM 961 CA ARG A 64 7.108 10.086 2.866 1.00 54.11 C ATOM 962 C ARG A 64 6.611 8.628 2.777 1.00 75.34 C ATOM 963 O ARG A 64 6.699 7.884 3.750 1.00 4.55 O ATOM 964 CB ARG A 64 6.004 11.024 3.427 1.00 3.03 C ATOM 965 CG ARG A 64 6.457 12.499 3.583 1.00 44.35 C ATOM 966 CD ARG A 64 5.411 13.374 4.294 1.00 12.02 C ATOM 967 NE ARG A 64 5.881 14.750 4.505 1.00 13.42 N ATOM 968 CZ ARG A 64 5.174 15.736 5.086 1.00 34.45 C ATOM 969 NH1 ARG A 64 3.932 15.517 5.534 1.00 52.03 N1+ ATOM 970 NH2 ARG A 64 5.711 16.943 5.200 1.00 4.03 N ATOM 0 H ARG A 64 6.928 11.248 1.123 1.00 32.53 H new ATOM 0 HA ARG A 64 7.954 10.097 3.553 1.00 54.11 H new ATOM 0 HB2 ARG A 64 5.138 10.987 2.766 1.00 3.03 H new ATOM 0 HB3 ARG A 64 5.680 10.649 4.398 1.00 3.03 H new ATOM 0 HG2 ARG A 64 7.391 12.530 4.144 1.00 44.35 H new ATOM 0 HG3 ARG A 64 6.663 12.917 2.598 1.00 44.35 H new ATOM 0 HD2 ARG A 64 4.495 13.393 3.703 1.00 12.02 H new ATOM 0 HD3 ARG A 64 5.161 12.927 5.256 1.00 12.02 H new ATOM 0 HE ARG A 64 6.822 14.977 4.184 1.00 13.42 H new ATOM 0 HH11 ARG A 64 3.510 14.593 5.437 1.00 52.03 H new ATOM 0 HH12 ARG A 64 3.407 16.274 5.973 1.00 52.03 H new ATOM 0 HH21 ARG A 64 6.653 17.118 4.849 1.00 4.03 H new ATOM 0 HH22 ARG A 64 5.183 17.697 5.639 1.00 4.03 H new ATOM 984 N LEU A 65 6.109 8.240 1.589 1.00 23.21 N ATOM 985 CA LEU A 65 5.617 6.880 1.302 1.00 72.34 C ATOM 986 C LEU A 65 6.804 5.892 1.234 1.00 54.43 C ATOM 987 O LEU A 65 6.780 4.828 1.874 1.00 25.32 O ATOM 988 CB LEU A 65 4.801 6.912 -0.034 1.00 22.14 C ATOM 989 CG LEU A 65 4.038 5.611 -0.483 1.00 24.14 C ATOM 990 CD1 LEU A 65 4.957 4.547 -1.145 1.00 70.21 C ATOM 991 CD2 LEU A 65 3.241 5.014 0.699 1.00 24.43 C ATOM 0 H LEU A 65 6.033 8.871 0.791 1.00 23.21 H new ATOM 0 HA LEU A 65 4.958 6.535 2.099 1.00 72.34 H new ATOM 0 HB2 LEU A 65 4.068 7.715 0.045 1.00 22.14 H new ATOM 0 HB3 LEU A 65 5.488 7.186 -0.835 1.00 22.14 H new ATOM 0 HG LEU A 65 3.339 5.916 -1.262 1.00 24.14 H new ATOM 0 HD11 LEU A 65 4.363 3.678 -1.428 1.00 70.21 H new ATOM 0 HD12 LEU A 65 5.425 4.972 -2.033 1.00 70.21 H new ATOM 0 HD13 LEU A 65 5.729 4.243 -0.438 1.00 70.21 H new ATOM 0 HD21 LEU A 65 2.720 4.115 0.369 1.00 24.43 H new ATOM 0 HD22 LEU A 65 3.926 4.760 1.508 1.00 24.43 H new ATOM 0 HD23 LEU A 65 2.514 5.745 1.054 1.00 24.43 H new ATOM 1003 N THR A 66 7.830 6.273 0.446 1.00 13.30 N ATOM 1004 CA THR A 66 9.030 5.447 0.204 1.00 12.21 C ATOM 1005 C THR A 66 9.790 5.149 1.513 1.00 63.33 C ATOM 1006 O THR A 66 10.446 4.111 1.634 1.00 13.30 O ATOM 1007 CB THR A 66 9.987 6.147 -0.819 1.00 64.34 C ATOM 1008 OG1 THR A 66 10.352 7.450 -0.355 1.00 64.20 O ATOM 1009 CG2 THR A 66 9.363 6.262 -2.224 1.00 73.01 C ATOM 0 H THR A 66 7.849 7.168 -0.043 1.00 13.30 H new ATOM 0 HA THR A 66 8.691 4.499 -0.214 1.00 12.21 H new ATOM 0 HB THR A 66 10.874 5.519 -0.896 1.00 64.34 H new ATOM 0 HG1 THR A 66 9.762 7.712 0.383 1.00 64.20 H new ATOM 0 HG21 THR A 66 10.067 6.754 -2.895 1.00 73.01 H new ATOM 0 HG22 THR A 66 9.136 5.266 -2.604 1.00 73.01 H new ATOM 0 HG23 THR A 66 8.445 6.847 -2.168 1.00 73.01 H new ATOM 1017 N GLY A 67 9.690 6.100 2.460 1.00 33.30 N ATOM 1018 CA GLY A 67 10.239 5.975 3.815 1.00 10.21 C ATOM 1019 C GLY A 67 9.852 4.690 4.548 1.00 3.13 C ATOM 1020 O GLY A 67 10.699 4.072 5.197 1.00 60.41 O ATOM 0 H GLY A 67 9.217 6.989 2.299 1.00 33.30 H new ATOM 0 HA2 GLY A 67 11.326 6.031 3.758 1.00 10.21 H new ATOM 0 HA3 GLY A 67 9.907 6.828 4.407 1.00 10.21 H new ATOM 1024 N GLN A 68 8.569 4.279 4.427 1.00 64.34 N ATOM 1025 CA GLN A 68 8.064 3.017 5.025 1.00 53.45 C ATOM 1026 C GLN A 68 8.797 1.805 4.418 1.00 62.14 C ATOM 1027 O GLN A 68 9.294 0.941 5.149 1.00 45.22 O ATOM 1028 CB GLN A 68 6.533 2.851 4.817 1.00 60.11 C ATOM 1029 CG GLN A 68 5.619 3.751 5.672 1.00 51.01 C ATOM 1030 CD GLN A 68 5.737 5.238 5.359 1.00 4.24 C ATOM 1031 OE1 GLN A 68 4.984 5.695 4.381 1.00 22.22 O flip ATOM 1032 NE2 GLN A 68 6.512 5.964 5.976 1.00 65.31 N flip ATOM 0 H GLN A 68 7.859 4.805 3.918 1.00 64.34 H new ATOM 0 HA GLN A 68 8.259 3.067 6.096 1.00 53.45 H new ATOM 0 HB2 GLN A 68 6.310 3.038 3.767 1.00 60.11 H new ATOM 0 HB3 GLN A 68 6.272 1.812 5.018 1.00 60.11 H new ATOM 0 HG2 GLN A 68 4.584 3.441 5.526 1.00 51.01 H new ATOM 0 HG3 GLN A 68 5.854 3.593 6.725 1.00 51.01 H new ATOM 0 HE21 GLN A 68 7.082 5.578 6.729 1.00 65.31 H new ATOM 0 HE22 GLN A 68 6.586 6.952 5.735 1.00 65.31 H new ATOM 1041 N LEU A 69 8.865 1.777 3.070 1.00 1.33 N ATOM 1042 CA LEU A 69 9.540 0.702 2.312 1.00 1.03 C ATOM 1043 C LEU A 69 11.022 0.575 2.728 1.00 4.23 C ATOM 1044 O LEU A 69 11.509 -0.535 2.903 1.00 74.44 O ATOM 1045 CB LEU A 69 9.393 0.954 0.781 1.00 24.03 C ATOM 1046 CG LEU A 69 7.961 0.702 0.201 1.00 51.33 C ATOM 1047 CD1 LEU A 69 7.809 1.253 -1.229 1.00 34.13 C ATOM 1048 CD2 LEU A 69 7.601 -0.801 0.258 1.00 45.31 C ATOM 0 H LEU A 69 8.454 2.498 2.477 1.00 1.33 H new ATOM 0 HA LEU A 69 9.059 -0.247 2.548 1.00 1.03 H new ATOM 0 HB2 LEU A 69 9.678 1.985 0.569 1.00 24.03 H new ATOM 0 HB3 LEU A 69 10.100 0.313 0.254 1.00 24.03 H new ATOM 0 HG LEU A 69 7.258 1.248 0.829 1.00 51.33 H new ATOM 0 HD11 LEU A 69 6.800 1.055 -1.590 1.00 34.13 H new ATOM 0 HD12 LEU A 69 7.989 2.328 -1.226 1.00 34.13 H new ATOM 0 HD13 LEU A 69 8.531 0.766 -1.885 1.00 34.13 H new ATOM 0 HD21 LEU A 69 6.602 -0.952 -0.150 1.00 45.31 H new ATOM 0 HD22 LEU A 69 8.322 -1.370 -0.328 1.00 45.31 H new ATOM 0 HD23 LEU A 69 7.625 -1.142 1.293 1.00 45.31 H new ATOM 1060 N HIS A 70 11.680 1.732 2.958 1.00 74.05 N ATOM 1061 CA HIS A 70 13.101 1.807 3.389 1.00 35.14 C ATOM 1062 C HIS A 70 13.325 1.107 4.741 1.00 54.13 C ATOM 1063 O HIS A 70 14.298 0.365 4.916 1.00 71.21 O ATOM 1064 CB HIS A 70 13.556 3.281 3.487 1.00 55.13 C ATOM 1065 CG HIS A 70 13.639 3.997 2.174 1.00 1.41 C ATOM 1066 ND1 HIS A 70 13.271 5.313 2.010 1.00 15.33 N ATOM 1067 CD2 HIS A 70 14.114 3.593 0.978 1.00 4.13 C ATOM 1068 CE1 HIS A 70 13.517 5.686 0.777 1.00 34.32 C ATOM 1069 NE2 HIS A 70 14.031 4.662 0.130 1.00 61.42 N ATOM 0 H HIS A 70 11.242 2.647 2.851 1.00 74.05 H new ATOM 0 HA HIS A 70 13.696 1.290 2.637 1.00 35.14 H new ATOM 0 HB2 HIS A 70 12.864 3.819 4.136 1.00 55.13 H new ATOM 0 HB3 HIS A 70 14.534 3.314 3.967 1.00 55.13 H new ATOM 0 HD2 HIS A 70 14.489 2.610 0.736 1.00 4.13 H new ATOM 0 HE1 HIS A 70 13.330 6.666 0.363 1.00 34.32 H new ATOM 0 HE2 HIS A 70 14.321 4.665 -0.848 1.00 61.42 H new ATOM 1078 N GLN A 71 12.398 1.362 5.678 1.00 51.42 N ATOM 1079 CA GLN A 71 12.431 0.786 7.039 1.00 45.22 C ATOM 1080 C GLN A 71 12.026 -0.705 7.030 1.00 10.23 C ATOM 1081 O GLN A 71 12.275 -1.425 7.998 1.00 1.43 O ATOM 1082 CB GLN A 71 11.515 1.610 7.974 1.00 34.14 C ATOM 1083 CG GLN A 71 11.914 3.098 8.098 1.00 42.30 C ATOM 1084 CD GLN A 71 11.074 3.868 9.124 1.00 63.32 C ATOM 1085 OE1 GLN A 71 9.900 3.568 9.339 1.00 55.01 O ATOM 1086 NE2 GLN A 71 11.662 4.862 9.768 1.00 73.24 N ATOM 0 H GLN A 71 11.600 1.976 5.516 1.00 51.42 H new ATOM 0 HA GLN A 71 13.453 0.836 7.414 1.00 45.22 H new ATOM 0 HB2 GLN A 71 10.490 1.549 7.607 1.00 34.14 H new ATOM 0 HB3 GLN A 71 11.526 1.158 8.966 1.00 34.14 H new ATOM 0 HG2 GLN A 71 12.966 3.163 8.378 1.00 42.30 H new ATOM 0 HG3 GLN A 71 11.813 3.576 7.124 1.00 42.30 H new ATOM 0 HE21 GLN A 71 12.636 5.091 9.572 1.00 73.24 H new ATOM 0 HE22 GLN A 71 11.141 5.400 10.461 1.00 73.24 H new ATOM 1095 N ALA A 72 11.384 -1.147 5.931 1.00 23.20 N ATOM 1096 CA ALA A 72 11.073 -2.573 5.679 1.00 10.14 C ATOM 1097 C ALA A 72 12.247 -3.289 4.967 1.00 11.15 C ATOM 1098 O ALA A 72 12.232 -4.517 4.802 1.00 32.53 O ATOM 1099 CB ALA A 72 9.783 -2.681 4.849 1.00 20.04 C ATOM 0 H ALA A 72 11.064 -0.525 5.189 1.00 23.20 H new ATOM 0 HA ALA A 72 10.924 -3.070 6.637 1.00 10.14 H new ATOM 0 HB1 ALA A 72 9.556 -3.731 4.665 1.00 20.04 H new ATOM 0 HB2 ALA A 72 8.959 -2.222 5.396 1.00 20.04 H new ATOM 0 HB3 ALA A 72 9.918 -2.167 3.898 1.00 20.04 H new ATOM 1105 N GLY A 73 13.258 -2.500 4.551 1.00 2.24 N ATOM 1106 CA GLY A 73 14.454 -3.016 3.875 1.00 61.24 C ATOM 1107 C GLY A 73 14.283 -3.112 2.364 1.00 11.31 C ATOM 1108 O GLY A 73 14.834 -4.017 1.732 1.00 43.42 O ATOM 0 H GLY A 73 13.263 -1.488 4.677 1.00 2.24 H new ATOM 0 HA2 GLY A 73 15.301 -2.368 4.100 1.00 61.24 H new ATOM 0 HA3 GLY A 73 14.693 -4.002 4.272 1.00 61.24 H new ATOM 1112 N TYR A 74 13.485 -2.194 1.792 1.00 21.33 N ATOM 1113 CA TYR A 74 13.271 -2.064 0.335 1.00 62.10 C ATOM 1114 C TYR A 74 13.667 -0.655 -0.120 1.00 51.04 C ATOM 1115 O TYR A 74 13.167 0.333 0.432 1.00 43.51 O ATOM 1116 CB TYR A 74 11.783 -2.346 -0.035 1.00 12.33 C ATOM 1117 CG TYR A 74 11.306 -3.729 0.416 1.00 53.31 C ATOM 1118 CD1 TYR A 74 11.813 -4.884 -0.180 1.00 12.54 C ATOM 1119 CD2 TYR A 74 10.374 -3.882 1.446 1.00 53.10 C ATOM 1120 CE1 TYR A 74 11.412 -6.137 0.239 1.00 52.55 C ATOM 1121 CE2 TYR A 74 9.966 -5.134 1.864 1.00 32.41 C ATOM 1122 CZ TYR A 74 10.490 -6.258 1.258 1.00 71.23 C ATOM 1123 OH TYR A 74 10.105 -7.513 1.675 1.00 34.40 O ATOM 0 H TYR A 74 12.961 -1.509 2.336 1.00 21.33 H new ATOM 0 HA TYR A 74 13.894 -2.799 -0.175 1.00 62.10 H new ATOM 0 HB2 TYR A 74 11.151 -1.584 0.420 1.00 12.33 H new ATOM 0 HB3 TYR A 74 11.660 -2.260 -1.115 1.00 12.33 H new ATOM 0 HD1 TYR A 74 12.531 -4.797 -0.982 1.00 12.54 H new ATOM 0 HD2 TYR A 74 9.965 -3.005 1.925 1.00 53.10 H new ATOM 0 HE1 TYR A 74 11.819 -7.020 -0.230 1.00 52.55 H new ATOM 0 HE2 TYR A 74 9.242 -5.233 2.659 1.00 32.41 H new ATOM 0 HH TYR A 74 9.451 -7.430 2.400 1.00 34.40 H new ATOM 1133 N GLU A 75 14.568 -0.560 -1.113 1.00 30.25 N ATOM 1134 CA GLU A 75 14.945 0.719 -1.716 1.00 41.40 C ATOM 1135 C GLU A 75 13.792 1.221 -2.609 1.00 12.03 C ATOM 1136 O GLU A 75 13.296 0.492 -3.474 1.00 11.22 O ATOM 1137 CB GLU A 75 16.274 0.600 -2.514 1.00 4.53 C ATOM 1138 CG GLU A 75 16.718 1.889 -3.262 1.00 64.50 C ATOM 1139 CD GLU A 75 17.011 3.100 -2.340 1.00 52.24 C ATOM 1140 OE1 GLU A 75 18.196 3.412 -2.093 1.00 24.20 O ATOM 1141 OE2 GLU A 75 16.052 3.757 -1.860 1.00 40.51 O1- ATOM 0 H GLU A 75 15.049 -1.365 -1.514 1.00 30.25 H new ATOM 0 HA GLU A 75 15.120 1.447 -0.924 1.00 41.40 H new ATOM 0 HB2 GLU A 75 17.067 0.308 -1.826 1.00 4.53 H new ATOM 0 HB3 GLU A 75 16.171 -0.205 -3.241 1.00 4.53 H new ATOM 0 HG2 GLU A 75 17.613 1.666 -3.843 1.00 64.50 H new ATOM 0 HG3 GLU A 75 15.939 2.169 -3.971 1.00 64.50 H new ATOM 1148 N ALA A 76 13.399 2.477 -2.366 1.00 70.33 N ATOM 1149 CA ALA A 76 12.243 3.123 -2.980 1.00 75.30 C ATOM 1150 C ALA A 76 12.563 4.605 -3.194 1.00 43.33 C ATOM 1151 O ALA A 76 12.834 5.332 -2.238 1.00 71.03 O ATOM 1152 CB ALA A 76 11.015 2.929 -2.086 1.00 20.55 C ATOM 0 H ALA A 76 13.895 3.087 -1.716 1.00 70.33 H new ATOM 0 HA ALA A 76 12.020 2.676 -3.949 1.00 75.30 H new ATOM 0 HB1 ALA A 76 10.152 3.411 -2.544 1.00 20.55 H new ATOM 0 HB2 ALA A 76 10.816 1.864 -1.968 1.00 20.55 H new ATOM 0 HB3 ALA A 76 11.203 3.374 -1.109 1.00 20.55 H new ATOM 1158 N GLN A 77 12.573 5.044 -4.452 1.00 34.23 N ATOM 1159 CA GLN A 77 12.880 6.440 -4.824 1.00 51.31 C ATOM 1160 C GLN A 77 11.742 7.049 -5.650 1.00 12.24 C ATOM 1161 O GLN A 77 10.870 6.331 -6.159 1.00 53.11 O ATOM 1162 CB GLN A 77 14.231 6.513 -5.596 1.00 13.23 C ATOM 1163 CG GLN A 77 15.484 6.181 -4.748 1.00 44.22 C ATOM 1164 CD GLN A 77 15.684 7.122 -3.544 1.00 14.22 C ATOM 1165 OE1 GLN A 77 15.292 8.292 -3.560 1.00 54.35 O ATOM 1166 NE2 GLN A 77 16.313 6.629 -2.492 1.00 65.53 N ATOM 0 H GLN A 77 12.368 4.445 -5.252 1.00 34.23 H new ATOM 0 HA GLN A 77 12.977 7.025 -3.910 1.00 51.31 H new ATOM 0 HB2 GLN A 77 14.188 5.825 -6.440 1.00 13.23 H new ATOM 0 HB3 GLN A 77 14.344 7.516 -6.008 1.00 13.23 H new ATOM 0 HG2 GLN A 77 15.406 5.155 -4.387 1.00 44.22 H new ATOM 0 HG3 GLN A 77 16.367 6.229 -5.386 1.00 44.22 H new ATOM 0 HE21 GLN A 77 16.630 5.660 -2.496 1.00 65.53 H new ATOM 0 HE22 GLN A 77 16.481 7.218 -1.676 1.00 65.53 H new ATOM 1175 N LEU A 78 11.751 8.392 -5.747 1.00 44.24 N ATOM 1176 CA LEU A 78 10.816 9.150 -6.600 1.00 21.22 C ATOM 1177 C LEU A 78 11.009 8.781 -8.073 1.00 43.43 C ATOM 1178 O LEU A 78 10.072 8.840 -8.852 1.00 41.43 O ATOM 1179 CB LEU A 78 11.002 10.678 -6.404 1.00 14.23 C ATOM 1180 CG LEU A 78 10.819 11.189 -4.947 1.00 15.05 C ATOM 1181 CD1 LEU A 78 10.979 12.714 -4.863 1.00 34.43 C ATOM 1182 CD2 LEU A 78 9.477 10.725 -4.349 1.00 45.24 C ATOM 0 H LEU A 78 12.407 8.982 -5.236 1.00 44.24 H new ATOM 0 HA LEU A 78 9.801 8.885 -6.303 1.00 21.22 H new ATOM 0 HB2 LEU A 78 12.000 10.952 -6.745 1.00 14.23 H new ATOM 0 HB3 LEU A 78 10.292 11.199 -7.046 1.00 14.23 H new ATOM 0 HG LEU A 78 11.611 10.746 -4.344 1.00 15.05 H new ATOM 0 HD11 LEU A 78 10.845 13.038 -3.831 1.00 34.43 H new ATOM 0 HD12 LEU A 78 11.975 12.995 -5.205 1.00 34.43 H new ATOM 0 HD13 LEU A 78 10.231 13.194 -5.494 1.00 34.43 H new ATOM 0 HD21 LEU A 78 9.383 11.101 -3.330 1.00 45.24 H new ATOM 0 HD22 LEU A 78 8.656 11.110 -4.954 1.00 45.24 H new ATOM 0 HD23 LEU A 78 9.440 9.636 -4.339 1.00 45.24 H new ATOM 1194 N SER A 79 12.250 8.394 -8.418 1.00 25.13 N ATOM 1195 CA SER A 79 12.618 7.899 -9.751 1.00 0.45 C ATOM 1196 C SER A 79 11.781 6.649 -10.127 1.00 13.22 C ATOM 1197 O SER A 79 11.347 6.499 -11.275 1.00 11.33 O ATOM 1198 CB SER A 79 14.128 7.566 -9.760 1.00 20.11 C ATOM 1199 OG SER A 79 14.896 8.642 -9.249 1.00 63.51 O ATOM 0 H SER A 79 13.035 8.418 -7.767 1.00 25.13 H new ATOM 0 HA SER A 79 12.408 8.669 -10.493 1.00 0.45 H new ATOM 0 HB2 SER A 79 14.309 6.672 -9.163 1.00 20.11 H new ATOM 0 HB3 SER A 79 14.447 7.340 -10.778 1.00 20.11 H new ATOM 0 HG SER A 79 15.846 8.402 -9.265 1.00 63.51 H new ATOM 1205 N ASP A 80 11.556 5.774 -9.123 1.00 1.33 N ATOM 1206 CA ASP A 80 10.737 4.556 -9.273 1.00 30.24 C ATOM 1207 C ASP A 80 9.239 4.908 -9.412 1.00 73.44 C ATOM 1208 O ASP A 80 8.588 4.480 -10.355 1.00 53.41 O ATOM 1209 CB ASP A 80 10.940 3.606 -8.060 1.00 53.05 C ATOM 1210 CG ASP A 80 12.374 3.065 -7.917 1.00 53.20 C ATOM 1211 OD1 ASP A 80 13.180 3.670 -7.177 1.00 52.33 O ATOM 1212 OD2 ASP A 80 12.702 2.043 -8.561 1.00 10.01 O1- ATOM 0 H ASP A 80 11.939 5.894 -8.185 1.00 1.33 H new ATOM 0 HA ASP A 80 11.062 4.049 -10.181 1.00 30.24 H new ATOM 0 HB2 ASP A 80 10.671 4.138 -7.147 1.00 53.05 H new ATOM 0 HB3 ASP A 80 10.253 2.764 -8.153 1.00 53.05 H new ATOM 1217 N LEU A 81 8.718 5.705 -8.452 1.00 74.15 N ATOM 1218 CA LEU A 81 7.275 6.066 -8.371 1.00 5.11 C ATOM 1219 C LEU A 81 6.795 6.906 -9.574 1.00 21.15 C ATOM 1220 O LEU A 81 5.673 6.714 -10.062 1.00 13.13 O ATOM 1221 CB LEU A 81 6.972 6.811 -7.020 1.00 54.12 C ATOM 1222 CG LEU A 81 6.531 5.902 -5.832 1.00 51.30 C ATOM 1223 CD1 LEU A 81 6.458 6.679 -4.510 1.00 0.24 C ATOM 1224 CD2 LEU A 81 5.177 5.219 -6.138 1.00 3.20 C ATOM 0 H LEU A 81 9.282 6.119 -7.709 1.00 74.15 H new ATOM 0 HA LEU A 81 6.715 5.132 -8.402 1.00 5.11 H new ATOM 0 HB2 LEU A 81 7.865 7.361 -6.721 1.00 54.12 H new ATOM 0 HB3 LEU A 81 6.189 7.548 -7.200 1.00 54.12 H new ATOM 0 HG LEU A 81 7.293 5.131 -5.715 1.00 51.30 H new ATOM 0 HD11 LEU A 81 6.147 6.007 -3.710 1.00 0.24 H new ATOM 0 HD12 LEU A 81 7.439 7.092 -4.276 1.00 0.24 H new ATOM 0 HD13 LEU A 81 5.736 7.490 -4.604 1.00 0.24 H new ATOM 0 HD21 LEU A 81 4.888 4.590 -5.296 1.00 3.20 H new ATOM 0 HD22 LEU A 81 4.414 5.980 -6.300 1.00 3.20 H new ATOM 0 HD23 LEU A 81 5.273 4.605 -7.034 1.00 3.20 H new ATOM 1236 N PHE A 82 7.640 7.840 -10.030 1.00 24.12 N ATOM 1237 CA PHE A 82 7.268 8.820 -11.074 1.00 60.00 C ATOM 1238 C PHE A 82 7.267 8.152 -12.464 1.00 71.45 C ATOM 1239 O PHE A 82 6.443 8.486 -13.320 1.00 4.01 O ATOM 1240 CB PHE A 82 8.233 10.041 -11.027 1.00 43.43 C ATOM 1241 CG PHE A 82 7.702 11.301 -11.711 1.00 12.01 C ATOM 1242 CD1 PHE A 82 8.030 11.607 -13.033 1.00 13.30 C ATOM 1243 CD2 PHE A 82 6.877 12.192 -11.014 1.00 61.11 C ATOM 1244 CE1 PHE A 82 7.539 12.748 -13.640 1.00 43.04 C ATOM 1245 CE2 PHE A 82 6.389 13.332 -11.622 1.00 71.25 C ATOM 1246 CZ PHE A 82 6.725 13.616 -12.933 1.00 71.24 C ATOM 0 H PHE A 82 8.597 7.942 -9.692 1.00 24.12 H new ATOM 0 HA PHE A 82 6.258 9.181 -10.882 1.00 60.00 H new ATOM 0 HB2 PHE A 82 8.452 10.274 -9.985 1.00 43.43 H new ATOM 0 HB3 PHE A 82 9.176 9.760 -11.495 1.00 43.43 H new ATOM 0 HD1 PHE A 82 8.676 10.944 -13.589 1.00 13.30 H new ATOM 0 HD2 PHE A 82 6.619 11.985 -9.986 1.00 61.11 H new ATOM 0 HE1 PHE A 82 7.791 12.963 -14.668 1.00 43.04 H new ATOM 0 HE2 PHE A 82 5.744 14.002 -11.073 1.00 71.25 H new ATOM 0 HZ PHE A 82 6.353 14.514 -13.404 1.00 71.24 H new ATOM 1256 N ASN A 83 8.197 7.201 -12.663 1.00 71.43 N ATOM 1257 CA ASN A 83 8.309 6.434 -13.923 1.00 50.35 C ATOM 1258 C ASN A 83 7.342 5.238 -13.923 1.00 43.32 C ATOM 1259 O ASN A 83 6.836 4.836 -14.974 1.00 2.43 O ATOM 1260 CB ASN A 83 9.770 5.953 -14.128 1.00 25.24 C ATOM 1261 CG ASN A 83 10.018 5.322 -15.507 1.00 54.41 C ATOM 1262 OD1 ASN A 83 9.895 4.110 -15.689 1.00 3.24 O ATOM 1263 ND2 ASN A 83 10.354 6.138 -16.490 1.00 11.23 N ATOM 0 H ASN A 83 8.890 6.941 -11.961 1.00 71.43 H new ATOM 0 HA ASN A 83 8.036 7.089 -14.751 1.00 50.35 H new ATOM 0 HB2 ASN A 83 10.445 6.799 -13.997 1.00 25.24 H new ATOM 0 HB3 ASN A 83 10.017 5.226 -13.354 1.00 25.24 H new ATOM 0 HD21 ASN A 83 10.518 5.768 -17.426 1.00 11.23 H new ATOM 0 HD22 ASN A 83 10.449 7.138 -16.313 1.00 11.23 H new ATOM 1270 N HIS A 84 7.074 4.687 -12.724 1.00 15.15 N ATOM 1271 CA HIS A 84 6.207 3.502 -12.539 1.00 42.10 C ATOM 1272 C HIS A 84 5.134 3.838 -11.478 1.00 13.12 C ATOM 1273 O HIS A 84 5.311 3.518 -10.292 1.00 54.15 O ATOM 1274 CB HIS A 84 7.046 2.257 -12.091 1.00 72.20 C ATOM 1275 CG HIS A 84 8.336 2.030 -12.848 1.00 43.14 C ATOM 1276 ND1 HIS A 84 8.413 1.331 -14.031 1.00 55.03 N ATOM 1277 CD2 HIS A 84 9.616 2.367 -12.543 1.00 43.43 C ATOM 1278 CE1 HIS A 84 9.667 1.257 -14.421 1.00 31.22 C ATOM 1279 NE2 HIS A 84 10.416 1.872 -13.534 1.00 32.13 N ATOM 0 H HIS A 84 7.454 5.051 -11.850 1.00 15.15 H new ATOM 0 HA HIS A 84 5.729 3.252 -13.486 1.00 42.10 H new ATOM 0 HB2 HIS A 84 7.281 2.362 -11.032 1.00 72.20 H new ATOM 0 HB3 HIS A 84 6.425 1.367 -12.193 1.00 72.20 H new ATOM 0 HD1 HIS A 84 7.618 0.931 -14.530 1.00 55.03 H new ATOM 0 HD2 HIS A 84 9.942 2.924 -11.677 1.00 43.43 H new ATOM 0 HE1 HIS A 84 10.021 0.772 -15.319 1.00 31.22 H new ATOM 1288 N PRO A 85 4.040 4.575 -11.861 1.00 12.11 N ATOM 1289 CA PRO A 85 2.936 4.910 -10.930 1.00 14.33 C ATOM 1290 C PRO A 85 2.016 3.688 -10.674 1.00 63.32 C ATOM 1291 O PRO A 85 1.547 3.498 -9.559 1.00 54.33 O ATOM 1292 CB PRO A 85 2.199 6.086 -11.646 1.00 72.15 C ATOM 1293 CG PRO A 85 3.058 6.444 -12.833 1.00 11.34 C ATOM 1294 CD PRO A 85 3.790 5.177 -13.195 1.00 63.43 C ATOM 0 HA PRO A 85 3.282 5.192 -9.935 1.00 14.33 H new ATOM 0 HB2 PRO A 85 1.200 5.787 -11.962 1.00 72.15 H new ATOM 0 HB3 PRO A 85 2.080 6.939 -10.977 1.00 72.15 H new ATOM 0 HG2 PRO A 85 2.450 6.798 -13.666 1.00 11.34 H new ATOM 0 HG3 PRO A 85 3.756 7.244 -12.586 1.00 11.34 H new ATOM 0 HD2 PRO A 85 3.190 4.526 -13.831 1.00 63.43 H new ATOM 0 HD3 PRO A 85 4.717 5.380 -13.732 1.00 63.43 H new ATOM 1302 N ARG A 86 1.708 2.943 -11.763 1.00 35.33 N ATOM 1303 CA ARG A 86 1.090 1.604 -11.758 1.00 52.33 C ATOM 1304 C ARG A 86 1.642 0.726 -10.604 1.00 60.22 C ATOM 1305 O ARG A 86 2.826 0.379 -10.614 1.00 45.42 O ATOM 1306 CB ARG A 86 1.392 0.969 -13.150 1.00 5.20 C ATOM 1307 CG ARG A 86 0.605 -0.303 -13.510 1.00 44.40 C ATOM 1308 CD ARG A 86 -0.913 -0.063 -13.523 1.00 74.33 C ATOM 1309 NE ARG A 86 -1.321 1.200 -14.184 1.00 11.24 N ATOM 1310 CZ ARG A 86 -2.177 1.311 -15.215 1.00 15.32 C ATOM 1311 NH1 ARG A 86 -2.754 0.242 -15.764 1.00 11.03 N1+ ATOM 1312 NH2 ARG A 86 -2.497 2.514 -15.656 1.00 51.52 N ATOM 0 H ARG A 86 1.894 3.278 -12.708 1.00 35.33 H new ATOM 0 HA ARG A 86 0.016 1.676 -11.589 1.00 52.33 H new ATOM 0 HB2 ARG A 86 1.197 1.719 -13.917 1.00 5.20 H new ATOM 0 HB3 ARG A 86 2.456 0.736 -13.195 1.00 5.20 H new ATOM 0 HG2 ARG A 86 0.923 -0.660 -14.490 1.00 44.40 H new ATOM 0 HG3 ARG A 86 0.841 -1.089 -12.793 1.00 44.40 H new ATOM 0 HD2 ARG A 86 -1.398 -0.898 -14.029 1.00 74.33 H new ATOM 0 HD3 ARG A 86 -1.278 -0.057 -12.496 1.00 74.33 H new ATOM 0 HE ARG A 86 -0.915 2.064 -13.824 1.00 11.24 H new ATOM 0 HH11 ARG A 86 -2.550 -0.690 -15.403 1.00 11.03 H new ATOM 0 HH12 ARG A 86 -3.400 0.356 -16.545 1.00 11.03 H new ATOM 0 HH21 ARG A 86 -2.096 3.342 -15.215 1.00 51.52 H new ATOM 0 HH22 ARG A 86 -3.145 2.615 -16.437 1.00 51.52 H new ATOM 1326 N LEU A 87 0.768 0.417 -9.620 1.00 52.23 N ATOM 1327 CA LEU A 87 1.141 -0.223 -8.335 1.00 35.35 C ATOM 1328 C LEU A 87 1.910 -1.539 -8.530 1.00 4.43 C ATOM 1329 O LEU A 87 2.991 -1.710 -7.959 1.00 70.10 O ATOM 1330 CB LEU A 87 -0.145 -0.441 -7.479 1.00 71.12 C ATOM 1331 CG LEU A 87 0.026 -0.705 -5.931 1.00 12.14 C ATOM 1332 CD1 LEU A 87 -1.288 -0.418 -5.187 1.00 51.01 C ATOM 1333 CD2 LEU A 87 0.508 -2.140 -5.605 1.00 40.12 C ATOM 0 H LEU A 87 -0.231 0.607 -9.696 1.00 52.23 H new ATOM 0 HA LEU A 87 1.822 0.446 -7.809 1.00 35.35 H new ATOM 0 HB2 LEU A 87 -0.778 0.438 -7.599 1.00 71.12 H new ATOM 0 HB3 LEU A 87 -0.688 -1.285 -7.903 1.00 71.12 H new ATOM 0 HG LEU A 87 0.804 -0.021 -5.590 1.00 12.14 H new ATOM 0 HD11 LEU A 87 -1.151 -0.605 -4.122 1.00 51.01 H new ATOM 0 HD12 LEU A 87 -1.572 0.623 -5.339 1.00 51.01 H new ATOM 0 HD13 LEU A 87 -2.074 -1.068 -5.572 1.00 51.01 H new ATOM 0 HD21 LEU A 87 0.605 -2.255 -4.525 1.00 40.12 H new ATOM 0 HD22 LEU A 87 -0.216 -2.862 -5.983 1.00 40.12 H new ATOM 0 HD23 LEU A 87 1.475 -2.315 -6.077 1.00 40.12 H new ATOM 1345 N ALA A 88 1.336 -2.458 -9.322 1.00 11.20 N ATOM 1346 CA ALA A 88 1.928 -3.789 -9.559 1.00 54.51 C ATOM 1347 C ALA A 88 3.312 -3.680 -10.216 1.00 72.31 C ATOM 1348 O ALA A 88 4.235 -4.440 -9.895 1.00 71.01 O ATOM 1349 CB ALA A 88 0.993 -4.628 -10.428 1.00 4.35 C ATOM 0 H ALA A 88 0.456 -2.304 -9.814 1.00 11.20 H new ATOM 0 HA ALA A 88 2.057 -4.278 -8.594 1.00 54.51 H new ATOM 0 HB1 ALA A 88 1.437 -5.609 -10.598 1.00 4.35 H new ATOM 0 HB2 ALA A 88 0.035 -4.746 -9.922 1.00 4.35 H new ATOM 0 HB3 ALA A 88 0.839 -4.128 -11.384 1.00 4.35 H new ATOM 1355 N ASP A 89 3.433 -2.696 -11.122 1.00 21.05 N ATOM 1356 CA ASP A 89 4.663 -2.431 -11.879 1.00 73.42 C ATOM 1357 C ASP A 89 5.724 -1.760 -10.979 1.00 74.44 C ATOM 1358 O ASP A 89 6.928 -1.974 -11.148 1.00 30.21 O ATOM 1359 CB ASP A 89 4.331 -1.561 -13.114 1.00 52.41 C ATOM 1360 CG ASP A 89 5.515 -1.416 -14.077 1.00 34.03 C ATOM 1361 OD1 ASP A 89 6.064 -0.308 -14.227 1.00 34.35 O ATOM 1362 OD2 ASP A 89 5.905 -2.426 -14.697 1.00 52.34 O1- ATOM 0 H ASP A 89 2.671 -2.057 -11.350 1.00 21.05 H new ATOM 0 HA ASP A 89 5.085 -3.374 -12.225 1.00 73.42 H new ATOM 0 HB2 ASP A 89 3.488 -2.001 -13.646 1.00 52.41 H new ATOM 0 HB3 ASP A 89 4.016 -0.572 -12.781 1.00 52.41 H new ATOM 1367 N PHE A 90 5.251 -0.974 -9.993 1.00 40.31 N ATOM 1368 CA PHE A 90 6.114 -0.336 -8.982 1.00 64.41 C ATOM 1369 C PHE A 90 6.667 -1.396 -8.002 1.00 55.44 C ATOM 1370 O PHE A 90 7.820 -1.311 -7.573 1.00 71.35 O ATOM 1371 CB PHE A 90 5.347 0.785 -8.227 1.00 13.53 C ATOM 1372 CG PHE A 90 6.140 1.423 -7.081 1.00 70.33 C ATOM 1373 CD1 PHE A 90 5.740 1.264 -5.758 1.00 34.25 C ATOM 1374 CD2 PHE A 90 7.309 2.144 -7.326 1.00 61.20 C ATOM 1375 CE1 PHE A 90 6.468 1.802 -4.717 1.00 71.14 C ATOM 1376 CE2 PHE A 90 8.035 2.685 -6.280 1.00 55.13 C ATOM 1377 CZ PHE A 90 7.617 2.513 -4.977 1.00 2.52 C ATOM 0 H PHE A 90 4.260 -0.764 -9.875 1.00 40.31 H new ATOM 0 HA PHE A 90 6.959 0.129 -9.490 1.00 64.41 H new ATOM 0 HB2 PHE A 90 5.068 1.562 -8.938 1.00 13.53 H new ATOM 0 HB3 PHE A 90 4.421 0.371 -7.828 1.00 13.53 H new ATOM 0 HD1 PHE A 90 4.840 0.707 -5.541 1.00 34.25 H new ATOM 0 HD2 PHE A 90 7.650 2.281 -8.341 1.00 61.20 H new ATOM 0 HE1 PHE A 90 6.136 1.665 -3.698 1.00 71.14 H new ATOM 0 HE2 PHE A 90 8.935 3.246 -6.485 1.00 55.13 H new ATOM 0 HZ PHE A 90 8.189 2.935 -4.164 1.00 2.52 H new ATOM 1387 N ALA A 91 5.841 -2.404 -7.682 1.00 44.42 N ATOM 1388 CA ALA A 91 6.246 -3.542 -6.833 1.00 12.33 C ATOM 1389 C ALA A 91 7.368 -4.367 -7.506 1.00 0.10 C ATOM 1390 O ALA A 91 8.172 -5.014 -6.827 1.00 73.13 O ATOM 1391 CB ALA A 91 5.023 -4.419 -6.528 1.00 43.22 C ATOM 0 H ALA A 91 4.874 -2.456 -8.003 1.00 44.42 H new ATOM 0 HA ALA A 91 6.645 -3.156 -5.895 1.00 12.33 H new ATOM 0 HB1 ALA A 91 5.324 -5.258 -5.901 1.00 43.22 H new ATOM 0 HB2 ALA A 91 4.272 -3.827 -6.005 1.00 43.22 H new ATOM 0 HB3 ALA A 91 4.603 -4.795 -7.461 1.00 43.22 H new ATOM 1397 N ALA A 92 7.408 -4.310 -8.854 1.00 44.44 N ATOM 1398 CA ALA A 92 8.415 -4.997 -9.672 1.00 0.22 C ATOM 1399 C ALA A 92 9.737 -4.204 -9.731 1.00 24.23 C ATOM 1400 O ALA A 92 10.820 -4.804 -9.695 1.00 22.24 O ATOM 1401 CB ALA A 92 7.860 -5.232 -11.084 1.00 12.21 C ATOM 0 H ALA A 92 6.733 -3.779 -9.405 1.00 44.44 H new ATOM 0 HA ALA A 92 8.636 -5.958 -9.207 1.00 0.22 H new ATOM 0 HB1 ALA A 92 8.609 -5.742 -11.689 1.00 12.21 H new ATOM 0 HB2 ALA A 92 6.962 -5.847 -11.024 1.00 12.21 H new ATOM 0 HB3 ALA A 92 7.614 -4.274 -11.542 1.00 12.21 H new ATOM 1407 N THR A 93 9.645 -2.853 -9.825 1.00 0.21 N ATOM 1408 CA THR A 93 10.842 -1.975 -9.923 1.00 51.10 C ATOM 1409 C THR A 93 11.556 -1.835 -8.565 1.00 21.53 C ATOM 1410 O THR A 93 12.724 -1.415 -8.514 1.00 35.52 O ATOM 1411 CB THR A 93 10.503 -0.550 -10.498 1.00 63.43 C ATOM 1412 OG1 THR A 93 11.713 0.147 -10.862 1.00 62.22 O ATOM 1413 CG2 THR A 93 9.707 0.326 -9.519 1.00 1.34 C ATOM 0 H THR A 93 8.759 -2.348 -9.835 1.00 0.21 H new ATOM 0 HA THR A 93 11.515 -2.466 -10.626 1.00 51.10 H new ATOM 0 HB THR A 93 9.878 -0.722 -11.374 1.00 63.43 H new ATOM 0 HG1 THR A 93 11.990 0.728 -10.123 1.00 62.22 H new ATOM 0 HG21 THR A 93 9.507 1.294 -9.978 1.00 1.34 H new ATOM 0 HG22 THR A 93 8.763 -0.163 -9.277 1.00 1.34 H new ATOM 0 HG23 THR A 93 10.285 0.470 -8.606 1.00 1.34 H new ATOM 1421 N LEU A 94 10.835 -2.178 -7.476 1.00 22.25 N ATOM 1422 CA LEU A 94 11.392 -2.178 -6.116 1.00 5.30 C ATOM 1423 C LEU A 94 12.530 -3.194 -5.971 1.00 63.41 C ATOM 1424 O LEU A 94 12.498 -4.290 -6.548 1.00 51.23 O ATOM 1425 CB LEU A 94 10.304 -2.469 -5.041 1.00 35.43 C ATOM 1426 CG LEU A 94 9.342 -1.297 -4.698 1.00 1.41 C ATOM 1427 CD1 LEU A 94 8.333 -1.719 -3.619 1.00 10.34 C ATOM 1428 CD2 LEU A 94 10.125 -0.044 -4.262 1.00 72.11 C ATOM 0 H LEU A 94 9.856 -2.461 -7.519 1.00 22.25 H new ATOM 0 HA LEU A 94 11.787 -1.176 -5.951 1.00 5.30 H new ATOM 0 HB2 LEU A 94 9.705 -3.314 -5.380 1.00 35.43 H new ATOM 0 HB3 LEU A 94 10.804 -2.780 -4.124 1.00 35.43 H new ATOM 0 HG LEU A 94 8.787 -1.043 -5.601 1.00 1.41 H new ATOM 0 HD11 LEU A 94 7.670 -0.884 -3.394 1.00 10.34 H new ATOM 0 HD12 LEU A 94 7.745 -2.562 -3.981 1.00 10.34 H new ATOM 0 HD13 LEU A 94 8.868 -2.011 -2.715 1.00 10.34 H new ATOM 0 HD21 LEU A 94 9.426 0.759 -4.029 1.00 72.11 H new ATOM 0 HD22 LEU A 94 10.720 -0.276 -3.378 1.00 72.11 H new ATOM 0 HD23 LEU A 94 10.784 0.273 -5.070 1.00 72.11 H new ATOM 1440 N ARG A 95 13.511 -2.806 -5.168 1.00 33.33 N ATOM 1441 CA ARG A 95 14.682 -3.621 -4.832 1.00 42.55 C ATOM 1442 C ARG A 95 14.848 -3.579 -3.309 1.00 0.13 C ATOM 1443 O ARG A 95 14.150 -2.811 -2.645 1.00 74.40 O ATOM 1444 CB ARG A 95 15.921 -3.048 -5.572 1.00 11.44 C ATOM 1445 CG ARG A 95 17.111 -4.026 -5.705 1.00 3.42 C ATOM 1446 CD ARG A 95 18.225 -3.461 -6.606 1.00 31.42 C ATOM 1447 NE ARG A 95 17.707 -2.908 -7.875 1.00 14.40 N ATOM 1448 CZ ARG A 95 17.221 -3.618 -8.911 1.00 34.01 C ATOM 1449 NH1 ARG A 95 17.177 -4.948 -8.879 1.00 45.31 N1+ ATOM 1450 NH2 ARG A 95 16.742 -2.980 -9.969 1.00 30.53 N ATOM 0 H ARG A 95 13.519 -1.891 -4.717 1.00 33.33 H new ATOM 0 HA ARG A 95 14.565 -4.658 -5.146 1.00 42.55 H new ATOM 0 HB2 ARG A 95 15.616 -2.732 -6.570 1.00 11.44 H new ATOM 0 HB3 ARG A 95 16.260 -2.156 -5.045 1.00 11.44 H new ATOM 0 HG2 ARG A 95 17.518 -4.239 -4.716 1.00 3.42 H new ATOM 0 HG3 ARG A 95 16.758 -4.972 -6.115 1.00 3.42 H new ATOM 0 HD2 ARG A 95 18.762 -2.681 -6.067 1.00 31.42 H new ATOM 0 HD3 ARG A 95 18.945 -4.250 -6.825 1.00 31.42 H new ATOM 0 HE ARG A 95 17.719 -1.893 -7.976 1.00 14.40 H new ATOM 0 HH11 ARG A 95 17.516 -5.450 -8.058 1.00 45.31 H new ATOM 0 HH12 ARG A 95 16.805 -5.465 -9.675 1.00 45.31 H new ATOM 0 HH21 ARG A 95 16.744 -1.960 -9.994 1.00 30.53 H new ATOM 0 HH22 ARG A 95 16.372 -3.509 -10.759 1.00 30.53 H new ATOM 1464 N LYS A 96 15.724 -4.419 -2.739 1.00 73.11 N ATOM 1465 CA LYS A 96 16.000 -4.380 -1.292 1.00 72.24 C ATOM 1466 C LYS A 96 17.135 -3.384 -0.988 1.00 33.53 C ATOM 1467 O LYS A 96 18.054 -3.215 -1.798 1.00 35.13 O ATOM 1468 CB LYS A 96 16.323 -5.796 -0.746 1.00 3.24 C ATOM 1469 CG LYS A 96 15.123 -6.773 -0.817 1.00 43.30 C ATOM 1470 CD LYS A 96 15.306 -8.022 0.079 1.00 3.25 C ATOM 1471 CE LYS A 96 14.069 -8.935 0.084 1.00 62.43 C ATOM 1472 NZ LYS A 96 14.209 -10.050 1.060 1.00 22.24 N1+ ATOM 0 H LYS A 96 16.250 -5.128 -3.250 1.00 73.11 H new ATOM 0 HA LYS A 96 15.103 -4.034 -0.780 1.00 72.24 H new ATOM 0 HB2 LYS A 96 17.156 -6.214 -1.312 1.00 3.24 H new ATOM 0 HB3 LYS A 96 16.652 -5.711 0.290 1.00 3.24 H new ATOM 0 HG2 LYS A 96 14.216 -6.248 -0.518 1.00 43.30 H new ATOM 0 HG3 LYS A 96 14.981 -7.091 -1.850 1.00 43.30 H new ATOM 0 HD2 LYS A 96 16.170 -8.589 -0.268 1.00 3.25 H new ATOM 0 HD3 LYS A 96 15.522 -7.704 1.099 1.00 3.25 H new ATOM 0 HE2 LYS A 96 13.184 -8.347 0.328 1.00 62.43 H new ATOM 0 HE3 LYS A 96 13.915 -9.343 -0.915 1.00 62.43 H new ATOM 0 HZ1 LYS A 96 13.355 -10.643 1.034 1.00 22.24 H new ATOM 0 HZ2 LYS A 96 15.039 -10.626 0.812 1.00 22.24 H new ATOM 0 HZ3 LYS A 96 14.331 -9.661 2.017 1.00 22.24 H new ATOM 1486 N THR A 97 17.034 -2.707 0.172 1.00 64.33 N ATOM 1487 CA THR A 97 18.061 -1.779 0.662 1.00 24.42 C ATOM 1488 C THR A 97 19.234 -2.575 1.258 1.00 43.32 C ATOM 1489 O THR A 97 19.016 -3.563 1.978 1.00 4.33 O ATOM 1490 CB THR A 97 17.482 -0.826 1.771 1.00 24.15 C ATOM 1491 OG1 THR A 97 16.231 -0.289 1.344 1.00 55.25 O ATOM 1492 CG2 THR A 97 18.425 0.347 2.083 1.00 60.14 C ATOM 0 H THR A 97 16.232 -2.792 0.796 1.00 64.33 H new ATOM 0 HA THR A 97 18.399 -1.176 -0.180 1.00 24.42 H new ATOM 0 HB THR A 97 17.364 -1.426 2.673 1.00 24.15 H new ATOM 0 HG1 THR A 97 15.874 0.302 2.039 1.00 55.25 H new ATOM 0 HG21 THR A 97 17.981 0.976 2.854 1.00 60.14 H new ATOM 0 HG22 THR A 97 19.381 -0.039 2.436 1.00 60.14 H new ATOM 0 HG23 THR A 97 18.583 0.937 1.180 1.00 60.14 H new