USER MOD reduce.3.24.130724 H: found=0, std=0, add=500, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 498 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 30 THR OG1 : rot 110:sc= 0.245 USER MOD Set 1.2: A 32 GLN : amide:sc= 0.624 X(o=0.87,f=1) USER MOD Single : A 10 MET CE :methyl -139:sc= -0.0363 (180deg=-2.74) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 128:sc= 1.37 (180deg=-0.105) USER MOD Single : A 33 ASN : amide:sc= -0.339 K(o=-0.34,f=-2.2!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot 9:sc= 0.968 USER MOD Single : A 53 MET CE :methyl -179:sc= -1.02 (180deg=-1.02) USER MOD Single : A 56 HIS : no HD1:sc= -3.6 X(o=-3.6,f=-3.7!) USER MOD Single : A 58 ASN : amide:sc= -2.64! C(o=-2.6!,f=-2!) USER MOD Single : A 70 HIS : no HD1:sc= -4.45! C(o=-4.5!,f=-9.7!) USER MOD Single : A 71 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 TYR OH : rot 13:sc= 0.146 USER MOD Single : A 80 THR OG1 : rot 180:sc= 0 USER MOD Single : A 82 LYS NZ :NH3+ 156:sc= -3.06! (180deg=-3.78!) USER MOD Single : A 85 CYS SG : rot -67:sc= -1.03! USER MOD Single : A 86 ASN : amide:sc= -3.77! C(o=-3.8!,f=-12!) USER MOD Single : A 87 THR OG1 : rot -11:sc= 1.19 USER MOD Single : A 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 96 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 98 THR OG1 : rot -171:sc= -0.541 USER MOD Single : A 100 HIS : no HE2:sc= -7.59! C(o=-7.6!,f=-13!) USER MOD ----------------------------------------------------------------- ATOM 117 N MET A 10 60.898 6.580 4.584 1.00 0.00 N ATOM 118 CA MET A 10 61.395 7.501 5.606 1.00 0.00 C ATOM 119 C MET A 10 61.573 8.894 4.996 1.00 0.00 C ATOM 120 O MET A 10 61.212 9.899 5.608 1.00 0.00 O ATOM 121 CB MET A 10 62.738 6.995 6.172 1.00 0.00 C ATOM 122 CG MET A 10 62.791 5.467 6.100 1.00 0.00 C ATOM 123 SD MET A 10 63.140 4.960 4.398 1.00 0.00 S ATOM 124 CE MET A 10 63.408 3.200 4.730 1.00 0.00 C ATOM 0 HA MET A 10 60.673 7.554 6.421 1.00 0.00 H new ATOM 0 HB2 MET A 10 63.565 7.423 5.606 1.00 0.00 H new ATOM 0 HB3 MET A 10 62.854 7.323 7.205 1.00 0.00 H new ATOM 0 HG2 MET A 10 63.562 5.086 6.770 1.00 0.00 H new ATOM 0 HG3 MET A 10 61.843 5.043 6.431 1.00 0.00 H new ATOM 0 HE1 MET A 10 64.254 2.844 4.142 1.00 0.00 H new ATOM 0 HE2 MET A 10 63.617 3.057 5.790 1.00 0.00 H new ATOM 0 HE3 MET A 10 62.515 2.638 4.458 1.00 0.00 H new ATOM 134 N VAL A 11 62.131 8.948 3.776 1.00 0.00 N ATOM 135 CA VAL A 11 62.342 10.228 3.084 1.00 0.00 C ATOM 136 C VAL A 11 61.802 10.147 1.668 1.00 0.00 C ATOM 137 O VAL A 11 62.290 9.366 0.856 1.00 0.00 O ATOM 138 CB VAL A 11 63.837 10.554 3.036 1.00 0.00 C ATOM 139 CG1 VAL A 11 64.045 12.064 2.880 1.00 0.00 C ATOM 140 CG2 VAL A 11 64.490 10.067 4.327 1.00 0.00 C ATOM 0 H VAL A 11 62.441 8.129 3.253 1.00 0.00 H new ATOM 0 HA VAL A 11 61.816 11.012 3.628 1.00 0.00 H new ATOM 0 HB VAL A 11 64.292 10.054 2.181 1.00 0.00 H new ATOM 0 HG11 VAL A 11 65.112 12.283 2.847 1.00 0.00 H new ATOM 0 HG12 VAL A 11 63.577 12.402 1.956 1.00 0.00 H new ATOM 0 HG13 VAL A 11 63.594 12.583 3.726 1.00 0.00 H new ATOM 0 HG21 VAL A 11 65.556 10.294 4.304 1.00 0.00 H new ATOM 0 HG22 VAL A 11 64.031 10.569 5.179 1.00 0.00 H new ATOM 0 HG23 VAL A 11 64.350 8.990 4.422 1.00 0.00 H new ATOM 150 N LYS A 12 60.802 10.965 1.372 1.00 0.00 N ATOM 151 CA LYS A 12 60.203 10.981 0.047 1.00 0.00 C ATOM 152 C LYS A 12 60.986 11.888 -0.890 1.00 0.00 C ATOM 153 O LYS A 12 61.290 13.035 -0.557 1.00 0.00 O ATOM 154 CB LYS A 12 58.761 11.473 0.140 1.00 0.00 C ATOM 155 CG LYS A 12 58.084 11.354 -1.225 1.00 0.00 C ATOM 156 CD LYS A 12 56.624 11.796 -1.109 1.00 0.00 C ATOM 157 CE LYS A 12 55.941 11.664 -2.470 1.00 0.00 C ATOM 158 NZ LYS A 12 54.526 12.115 -2.362 1.00 0.00 N1+ ATOM 0 H LYS A 12 60.389 11.625 2.031 1.00 0.00 H new ATOM 0 HA LYS A 12 60.223 9.966 -0.351 1.00 0.00 H new ATOM 0 HB2 LYS A 12 58.214 10.888 0.879 1.00 0.00 H new ATOM 0 HB3 LYS A 12 58.742 12.510 0.476 1.00 0.00 H new ATOM 0 HG2 LYS A 12 58.605 11.971 -1.957 1.00 0.00 H new ATOM 0 HG3 LYS A 12 58.137 10.325 -1.581 1.00 0.00 H new ATOM 0 HD2 LYS A 12 56.106 11.185 -0.370 1.00 0.00 H new ATOM 0 HD3 LYS A 12 56.572 12.828 -0.763 1.00 0.00 H new ATOM 0 HE2 LYS A 12 56.469 12.262 -3.213 1.00 0.00 H new ATOM 0 HE3 LYS A 12 55.979 10.629 -2.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 54.061 12.025 -3.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 54.026 11.526 -1.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 54.501 13.109 -2.057 1.00 0.00 H new ATOM 400 N LYS A 29 70.709 4.552 -3.317 1.00 0.00 N ATOM 401 CA LYS A 29 71.961 4.732 -2.593 1.00 0.00 C ATOM 402 C LYS A 29 72.089 3.661 -1.519 1.00 0.00 C ATOM 403 O LYS A 29 71.515 3.775 -0.438 1.00 0.00 O ATOM 404 CB LYS A 29 72.006 6.121 -1.942 1.00 0.00 C ATOM 405 CG LYS A 29 73.298 6.303 -1.103 1.00 0.00 C ATOM 406 CD LYS A 29 72.969 6.477 0.385 1.00 0.00 C ATOM 407 CE LYS A 29 74.273 6.708 1.150 1.00 0.00 C ATOM 408 NZ LYS A 29 74.827 8.042 0.785 1.00 0.00 N1+ ATOM 0 HA LYS A 29 72.789 4.645 -3.296 1.00 0.00 H new ATOM 0 HB2 LYS A 29 71.959 6.889 -2.714 1.00 0.00 H new ATOM 0 HB3 LYS A 29 71.132 6.256 -1.304 1.00 0.00 H new ATOM 0 HG2 LYS A 29 73.947 5.438 -1.237 1.00 0.00 H new ATOM 0 HG3 LYS A 29 73.849 7.173 -1.461 1.00 0.00 H new ATOM 0 HD2 LYS A 29 72.293 7.320 0.527 1.00 0.00 H new ATOM 0 HD3 LYS A 29 72.459 5.592 0.766 1.00 0.00 H new ATOM 0 HE2 LYS A 29 74.092 6.658 2.224 1.00 0.00 H new ATOM 0 HE3 LYS A 29 74.992 5.925 0.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 75.026 8.584 1.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 75.707 7.917 0.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 74.135 8.558 0.205 1.00 0.00 H new ATOM 422 N THR A 30 72.859 2.628 -1.821 1.00 0.00 N ATOM 423 CA THR A 30 73.072 1.543 -0.862 1.00 0.00 C ATOM 424 C THR A 30 74.514 1.077 -0.914 1.00 0.00 C ATOM 425 O THR A 30 75.235 1.349 -1.870 1.00 0.00 O ATOM 426 CB THR A 30 72.138 0.361 -1.159 1.00 0.00 C ATOM 427 OG1 THR A 30 72.835 -0.869 -1.031 1.00 0.00 O ATOM 428 CG2 THR A 30 71.543 0.495 -2.554 1.00 0.00 C ATOM 0 H THR A 30 73.344 2.513 -2.711 1.00 0.00 H new ATOM 0 HA THR A 30 72.849 1.922 0.135 1.00 0.00 H new ATOM 0 HB THR A 30 71.325 0.371 -0.433 1.00 0.00 H new ATOM 0 HG1 THR A 30 72.509 -1.349 -0.241 1.00 0.00 H new ATOM 0 HG21 THR A 30 70.883 -0.350 -2.751 1.00 0.00 H new ATOM 0 HG22 THR A 30 70.974 1.423 -2.619 1.00 0.00 H new ATOM 0 HG23 THR A 30 72.345 0.508 -3.292 1.00 0.00 H new ATOM 436 N CYS A 31 74.926 0.375 0.116 1.00 0.00 N ATOM 437 CA CYS A 31 76.289 -0.105 0.183 1.00 0.00 C ATOM 438 C CYS A 31 76.636 -1.011 -0.993 1.00 0.00 C ATOM 439 O CYS A 31 77.719 -1.598 -1.024 1.00 0.00 O ATOM 440 CB CYS A 31 76.505 -0.837 1.501 1.00 0.00 C ATOM 441 SG CYS A 31 78.266 -1.130 1.728 1.00 0.00 S ATOM 0 H CYS A 31 74.343 0.124 0.914 1.00 0.00 H new ATOM 0 HA CYS A 31 76.954 0.757 0.128 1.00 0.00 H new ATOM 0 HB2 CYS A 31 76.112 -0.246 2.328 1.00 0.00 H new ATOM 0 HB3 CYS A 31 75.963 -1.783 1.499 1.00 0.00 H new ATOM 446 N GLN A 32 75.727 -1.127 -1.956 1.00 0.00 N ATOM 447 CA GLN A 32 75.962 -1.964 -3.128 1.00 0.00 C ATOM 448 C GLN A 32 76.274 -1.109 -4.362 1.00 0.00 C ATOM 449 O GLN A 32 77.202 -1.402 -5.113 1.00 0.00 O ATOM 450 CB GLN A 32 74.727 -2.835 -3.377 1.00 0.00 C ATOM 451 CG GLN A 32 73.562 -1.938 -3.795 1.00 0.00 C ATOM 452 CD GLN A 32 72.240 -2.690 -3.689 1.00 0.00 C ATOM 453 OE1 GLN A 32 71.665 -3.081 -4.706 1.00 0.00 O ATOM 454 NE2 GLN A 32 71.718 -2.910 -2.515 1.00 0.00 N ATOM 0 H GLN A 32 74.823 -0.654 -1.948 1.00 0.00 H new ATOM 0 HA GLN A 32 76.827 -2.601 -2.942 1.00 0.00 H new ATOM 0 HB2 GLN A 32 74.935 -3.569 -4.155 1.00 0.00 H new ATOM 0 HB3 GLN A 32 74.470 -3.390 -2.475 1.00 0.00 H new ATOM 0 HG2 GLN A 32 73.534 -1.051 -3.162 1.00 0.00 H new ATOM 0 HG3 GLN A 32 73.710 -1.594 -4.819 1.00 0.00 H new ATOM 0 HE21 GLN A 32 72.197 -2.585 -1.675 1.00 0.00 H new ATOM 0 HE22 GLN A 32 70.831 -3.407 -2.436 1.00 0.00 H new ATOM 463 N ASN A 33 75.476 -0.063 -4.570 1.00 0.00 N ATOM 464 CA ASN A 33 75.640 0.833 -5.720 1.00 0.00 C ATOM 465 C ASN A 33 76.005 2.237 -5.269 1.00 0.00 C ATOM 466 O ASN A 33 76.217 3.121 -6.099 1.00 0.00 O ATOM 467 CB ASN A 33 74.334 0.871 -6.505 1.00 0.00 C ATOM 468 CG ASN A 33 74.129 -0.455 -7.230 1.00 0.00 C ATOM 469 OD1 ASN A 33 75.086 -1.196 -7.453 1.00 0.00 O ATOM 470 ND2 ASN A 33 72.930 -0.805 -7.608 1.00 0.00 N ATOM 0 H ASN A 33 74.703 0.188 -3.954 1.00 0.00 H new ATOM 0 HA ASN A 33 76.448 0.458 -6.348 1.00 0.00 H new ATOM 0 HB2 ASN A 33 73.499 1.060 -5.831 1.00 0.00 H new ATOM 0 HB3 ASN A 33 74.355 1.690 -7.224 1.00 0.00 H new ATOM 0 HD21 ASN A 33 72.786 -1.693 -8.088 1.00 0.00 H new ATOM 0 HD22 ASN A 33 72.137 -0.191 -7.423 1.00 0.00 H new ATOM 477 N TYR A 34 76.054 2.456 -3.960 1.00 0.00 N ATOM 478 CA TYR A 34 76.371 3.775 -3.448 1.00 0.00 C ATOM 479 C TYR A 34 77.635 4.300 -4.114 1.00 0.00 C ATOM 480 O TYR A 34 77.679 5.442 -4.570 1.00 0.00 O ATOM 481 CB TYR A 34 76.572 3.720 -1.928 1.00 0.00 C ATOM 482 CG TYR A 34 77.122 5.040 -1.419 1.00 0.00 C ATOM 483 CD1 TYR A 34 76.525 6.255 -1.797 1.00 0.00 C ATOM 484 CD2 TYR A 34 78.225 5.051 -0.560 1.00 0.00 C ATOM 485 CE1 TYR A 34 77.032 7.466 -1.321 1.00 0.00 C ATOM 486 CE2 TYR A 34 78.731 6.264 -0.085 1.00 0.00 C ATOM 487 CZ TYR A 34 78.136 7.470 -0.464 1.00 0.00 C ATOM 488 OH TYR A 34 78.641 8.667 0.005 1.00 0.00 O ATOM 0 H TYR A 34 75.881 1.747 -3.247 1.00 0.00 H new ATOM 0 HA TYR A 34 75.541 4.446 -3.671 1.00 0.00 H new ATOM 0 HB2 TYR A 34 75.624 3.500 -1.437 1.00 0.00 H new ATOM 0 HB3 TYR A 34 77.257 2.911 -1.674 1.00 0.00 H new ATOM 0 HD1 TYR A 34 75.671 6.252 -2.458 1.00 0.00 H new ATOM 0 HD2 TYR A 34 78.687 4.121 -0.263 1.00 0.00 H new ATOM 0 HE1 TYR A 34 76.572 8.398 -1.615 1.00 0.00 H new ATOM 0 HE2 TYR A 34 79.584 6.269 0.577 1.00 0.00 H new ATOM 0 HH TYR A 34 79.408 8.492 0.590 1.00 0.00 H new ATOM 498 N ASP A 35 78.663 3.459 -4.186 1.00 0.00 N ATOM 499 CA ASP A 35 79.925 3.847 -4.812 1.00 0.00 C ATOM 500 C ASP A 35 80.085 3.156 -6.169 1.00 0.00 C ATOM 501 O ASP A 35 81.007 3.461 -6.929 1.00 0.00 O ATOM 502 CB ASP A 35 81.090 3.414 -3.919 1.00 0.00 C ATOM 503 CG ASP A 35 82.399 4.020 -4.426 1.00 0.00 C ATOM 504 OD1 ASP A 35 82.375 4.658 -5.463 1.00 0.00 O ATOM 505 OD2 ASP A 35 83.411 3.840 -3.762 1.00 0.00 O1- ATOM 0 H ASP A 35 78.648 2.507 -3.820 1.00 0.00 H new ATOM 0 HA ASP A 35 79.923 4.928 -4.948 1.00 0.00 H new ATOM 0 HB2 ASP A 35 80.908 3.731 -2.892 1.00 0.00 H new ATOM 0 HB3 ASP A 35 81.165 2.327 -3.908 1.00 0.00 H new ATOM 510 N LEU A 36 79.186 2.224 -6.459 1.00 0.00 N ATOM 511 CA LEU A 36 79.235 1.479 -7.725 1.00 0.00 C ATOM 512 C LEU A 36 78.060 1.857 -8.612 1.00 0.00 C ATOM 513 O LEU A 36 77.163 2.585 -8.193 1.00 0.00 O ATOM 514 CB LEU A 36 79.222 -0.030 -7.461 1.00 0.00 C ATOM 515 CG LEU A 36 80.312 -0.395 -6.452 1.00 0.00 C ATOM 516 CD1 LEU A 36 80.226 -1.892 -6.145 1.00 0.00 C ATOM 517 CD2 LEU A 36 81.694 -0.060 -7.032 1.00 0.00 C ATOM 0 H LEU A 36 78.416 1.962 -5.843 1.00 0.00 H new ATOM 0 HA LEU A 36 80.161 1.740 -8.237 1.00 0.00 H new ATOM 0 HB2 LEU A 36 78.247 -0.332 -7.080 1.00 0.00 H new ATOM 0 HB3 LEU A 36 79.382 -0.572 -8.393 1.00 0.00 H new ATOM 0 HG LEU A 36 80.168 0.176 -5.535 1.00 0.00 H new ATOM 0 HD11 LEU A 36 81.000 -2.161 -5.426 1.00 0.00 H new ATOM 0 HD12 LEU A 36 79.246 -2.122 -5.726 1.00 0.00 H new ATOM 0 HD13 LEU A 36 80.371 -2.461 -7.064 1.00 0.00 H new ATOM 0 HD21 LEU A 36 82.466 -0.322 -6.308 1.00 0.00 H new ATOM 0 HD22 LEU A 36 81.850 -0.626 -7.950 1.00 0.00 H new ATOM 0 HD23 LEU A 36 81.748 1.007 -7.250 1.00 0.00 H new ATOM 650 N CYS A 47 61.180 6.269 -1.957 1.00 0.00 N ATOM 651 CA CYS A 47 61.429 6.544 -0.540 1.00 0.00 C ATOM 652 C CYS A 47 62.721 5.883 -0.107 1.00 0.00 C ATOM 653 O CYS A 47 62.907 4.679 -0.287 1.00 0.00 O ATOM 654 CB CYS A 47 60.280 6.019 0.317 1.00 0.00 C ATOM 655 SG CYS A 47 60.303 4.204 0.320 1.00 0.00 S ATOM 0 HA CYS A 47 61.507 7.623 -0.406 1.00 0.00 H new ATOM 0 HB2 CYS A 47 60.371 6.396 1.336 1.00 0.00 H new ATOM 0 HB3 CYS A 47 59.328 6.380 -0.072 1.00 0.00 H new ATOM 0 HG CYS A 47 61.399 3.783 -0.239 1.00 0.00 H new ATOM 660 N LEU A 48 63.619 6.681 0.461 1.00 0.00 N ATOM 661 CA LEU A 48 64.914 6.183 0.919 1.00 0.00 C ATOM 662 C LEU A 48 65.101 6.502 2.393 1.00 0.00 C ATOM 663 O LEU A 48 64.207 7.053 3.037 1.00 0.00 O ATOM 664 CB LEU A 48 66.025 6.851 0.112 1.00 0.00 C ATOM 665 CG LEU A 48 65.766 6.645 -1.381 1.00 0.00 C ATOM 666 CD1 LEU A 48 66.821 7.406 -2.179 1.00 0.00 C ATOM 667 CD2 LEU A 48 65.854 5.151 -1.726 1.00 0.00 C ATOM 0 H LEU A 48 63.474 7.679 0.616 1.00 0.00 H new ATOM 0 HA LEU A 48 64.953 5.103 0.779 1.00 0.00 H new ATOM 0 HB2 LEU A 48 66.066 7.916 0.341 1.00 0.00 H new ATOM 0 HB3 LEU A 48 66.992 6.429 0.386 1.00 0.00 H new ATOM 0 HG LEU A 48 64.770 7.013 -1.629 1.00 0.00 H new ATOM 0 HD11 LEU A 48 66.643 7.264 -3.245 1.00 0.00 H new ATOM 0 HD12 LEU A 48 66.763 8.468 -1.939 1.00 0.00 H new ATOM 0 HD13 LEU A 48 67.812 7.030 -1.923 1.00 0.00 H new ATOM 0 HD21 LEU A 48 65.668 5.012 -2.791 1.00 0.00 H new ATOM 0 HD22 LEU A 48 66.848 4.779 -1.479 1.00 0.00 H new ATOM 0 HD23 LEU A 48 65.108 4.601 -1.153 1.00 0.00 H new ATOM 679 N CYS A 49 66.271 6.154 2.931 1.00 0.00 N ATOM 680 CA CYS A 49 66.565 6.414 4.341 1.00 0.00 C ATOM 681 C CYS A 49 67.393 7.698 4.487 1.00 0.00 C ATOM 682 O CYS A 49 68.034 8.141 3.533 1.00 0.00 O ATOM 683 CB CYS A 49 67.320 5.208 4.944 1.00 0.00 C ATOM 684 SG CYS A 49 66.284 4.411 6.203 1.00 0.00 S ATOM 0 H CYS A 49 67.024 5.696 2.418 1.00 0.00 H new ATOM 0 HA CYS A 49 65.629 6.551 4.882 1.00 0.00 H new ATOM 0 HB2 CYS A 49 67.571 4.494 4.160 1.00 0.00 H new ATOM 0 HB3 CYS A 49 68.259 5.538 5.387 1.00 0.00 H new ATOM 689 N PRO A 50 67.386 8.296 5.656 1.00 0.00 N ATOM 690 CA PRO A 50 68.143 9.551 5.924 1.00 0.00 C ATOM 691 C PRO A 50 69.552 9.541 5.306 1.00 0.00 C ATOM 692 O PRO A 50 69.996 8.520 4.783 1.00 0.00 O ATOM 693 CB PRO A 50 68.227 9.594 7.454 1.00 0.00 C ATOM 694 CG PRO A 50 67.008 8.871 7.937 1.00 0.00 C ATOM 695 CD PRO A 50 66.647 7.844 6.851 1.00 0.00 C ATOM 0 HA PRO A 50 67.654 10.420 5.483 1.00 0.00 H new ATOM 0 HB2 PRO A 50 69.137 9.113 7.812 1.00 0.00 H new ATOM 0 HB3 PRO A 50 68.245 10.621 7.818 1.00 0.00 H new ATOM 0 HG2 PRO A 50 67.203 8.376 8.889 1.00 0.00 H new ATOM 0 HG3 PRO A 50 66.185 9.566 8.102 1.00 0.00 H new ATOM 0 HD2 PRO A 50 66.943 6.836 7.143 1.00 0.00 H new ATOM 0 HD3 PRO A 50 65.573 7.820 6.668 1.00 0.00 H new ATOM 703 N PRO A 51 70.270 10.646 5.365 1.00 0.00 N ATOM 704 CA PRO A 51 71.660 10.734 4.811 1.00 0.00 C ATOM 705 C PRO A 51 72.669 9.959 5.667 1.00 0.00 C ATOM 706 O PRO A 51 72.464 9.770 6.864 1.00 0.00 O ATOM 707 CB PRO A 51 71.980 12.251 4.822 1.00 0.00 C ATOM 708 CG PRO A 51 70.690 12.939 5.153 1.00 0.00 C ATOM 709 CD PRO A 51 69.861 11.936 5.949 1.00 0.00 C ATOM 0 HA PRO A 51 71.727 10.293 3.816 1.00 0.00 H new ATOM 0 HB2 PRO A 51 72.747 12.483 5.560 1.00 0.00 H new ATOM 0 HB3 PRO A 51 72.360 12.577 3.854 1.00 0.00 H new ATOM 0 HG2 PRO A 51 70.870 13.843 5.735 1.00 0.00 H new ATOM 0 HG3 PRO A 51 70.167 13.242 4.246 1.00 0.00 H new ATOM 0 HD2 PRO A 51 70.079 11.986 7.016 1.00 0.00 H new ATOM 0 HD3 PRO A 51 68.791 12.112 5.834 1.00 0.00 H new ATOM 717 N GLY A 52 73.766 9.531 5.043 1.00 0.00 N ATOM 718 CA GLY A 52 74.810 8.798 5.757 1.00 0.00 C ATOM 719 C GLY A 52 74.417 7.340 5.978 1.00 0.00 C ATOM 720 O GLY A 52 75.208 6.549 6.491 1.00 0.00 O ATOM 0 H GLY A 52 73.954 9.678 4.051 1.00 0.00 H new ATOM 0 HA2 GLY A 52 75.740 8.844 5.191 1.00 0.00 H new ATOM 0 HA3 GLY A 52 74.998 9.275 6.719 1.00 0.00 H new ATOM 724 N MET A 53 73.194 6.998 5.585 1.00 0.00 N ATOM 725 CA MET A 53 72.696 5.629 5.734 1.00 0.00 C ATOM 726 C MET A 53 72.557 4.973 4.369 1.00 0.00 C ATOM 727 O MET A 53 72.320 5.639 3.364 1.00 0.00 O ATOM 728 CB MET A 53 71.353 5.631 6.462 1.00 0.00 C ATOM 729 CG MET A 53 71.515 6.251 7.859 1.00 0.00 C ATOM 730 SD MET A 53 70.310 5.508 8.983 1.00 0.00 S ATOM 731 CE MET A 53 71.318 4.085 9.472 1.00 0.00 C ATOM 0 H MET A 53 72.529 7.645 5.162 1.00 0.00 H new ATOM 0 HA MET A 53 73.410 5.057 6.326 1.00 0.00 H new ATOM 0 HB2 MET A 53 70.619 6.196 5.887 1.00 0.00 H new ATOM 0 HB3 MET A 53 70.975 4.612 6.548 1.00 0.00 H new ATOM 0 HG2 MET A 53 72.527 6.084 8.229 1.00 0.00 H new ATOM 0 HG3 MET A 53 71.368 7.330 7.810 1.00 0.00 H new ATOM 0 HE1 MET A 53 70.755 3.462 10.167 1.00 0.00 H new ATOM 0 HE2 MET A 53 71.577 3.501 8.588 1.00 0.00 H new ATOM 0 HE3 MET A 53 72.230 4.434 9.956 1.00 0.00 H new ATOM 741 N VAL A 54 72.723 3.650 4.347 1.00 0.00 N ATOM 742 CA VAL A 54 72.635 2.878 3.103 1.00 0.00 C ATOM 743 C VAL A 54 71.650 1.723 3.269 1.00 0.00 C ATOM 744 O VAL A 54 71.639 1.048 4.299 1.00 0.00 O ATOM 745 CB VAL A 54 74.031 2.341 2.744 1.00 0.00 C ATOM 746 CG1 VAL A 54 74.830 3.419 2.024 1.00 0.00 C ATOM 747 CG2 VAL A 54 74.771 1.945 4.028 1.00 0.00 C ATOM 0 H VAL A 54 72.919 3.089 5.176 1.00 0.00 H new ATOM 0 HA VAL A 54 72.277 3.521 2.299 1.00 0.00 H new ATOM 0 HB VAL A 54 73.923 1.473 2.094 1.00 0.00 H new ATOM 0 HG11 VAL A 54 75.818 3.033 1.772 1.00 0.00 H new ATOM 0 HG12 VAL A 54 74.310 3.708 1.111 1.00 0.00 H new ATOM 0 HG13 VAL A 54 74.935 4.289 2.673 1.00 0.00 H new ATOM 0 HG21 VAL A 54 75.760 1.564 3.775 1.00 0.00 H new ATOM 0 HG22 VAL A 54 74.872 2.817 4.674 1.00 0.00 H new ATOM 0 HG23 VAL A 54 74.207 1.171 4.549 1.00 0.00 H new ATOM 757 N ARG A 55 70.820 1.508 2.251 1.00 0.00 N ATOM 758 CA ARG A 55 69.833 0.439 2.301 1.00 0.00 C ATOM 759 C ARG A 55 70.514 -0.924 2.162 1.00 0.00 C ATOM 760 O ARG A 55 71.149 -1.218 1.156 1.00 0.00 O ATOM 761 CB ARG A 55 68.789 0.623 1.192 1.00 0.00 C ATOM 762 CG ARG A 55 67.887 1.814 1.514 1.00 0.00 C ATOM 763 CD ARG A 55 66.943 2.061 0.335 1.00 0.00 C ATOM 764 NE ARG A 55 66.064 0.912 0.144 1.00 0.00 N ATOM 765 CZ ARG A 55 64.943 0.778 0.847 1.00 0.00 C ATOM 766 NH1 ARG A 55 64.617 1.680 1.731 1.00 0.00 N ATOM 767 NH2 ARG A 55 64.171 -0.256 0.653 1.00 0.00 N1+ ATOM 0 H ARG A 55 70.813 2.055 1.390 1.00 0.00 H new ATOM 0 HA ARG A 55 69.329 0.481 3.267 1.00 0.00 H new ATOM 0 HB2 ARG A 55 69.287 0.782 0.235 1.00 0.00 H new ATOM 0 HB3 ARG A 55 68.189 -0.282 1.093 1.00 0.00 H new ATOM 0 HG2 ARG A 55 67.314 1.617 2.420 1.00 0.00 H new ATOM 0 HG3 ARG A 55 68.490 2.702 1.705 1.00 0.00 H new ATOM 0 HD2 ARG A 55 66.349 2.956 0.517 1.00 0.00 H new ATOM 0 HD3 ARG A 55 67.521 2.241 -0.572 1.00 0.00 H new ATOM 0 HE ARG A 55 66.314 0.199 -0.541 1.00 0.00 H new ATOM 0 HH11 ARG A 55 65.222 2.487 1.883 1.00 0.00 H new ATOM 0 HH12 ARG A 55 63.757 1.578 2.271 1.00 0.00 H new ATOM 0 HH21 ARG A 55 64.427 -0.961 -0.038 1.00 0.00 H new ATOM 0 HH22 ARG A 55 63.311 -0.359 1.192 1.00 0.00 H new ATOM 781 N HIS A 56 70.374 -1.754 3.192 1.00 0.00 N ATOM 782 CA HIS A 56 70.973 -3.087 3.197 1.00 0.00 C ATOM 783 C HIS A 56 69.912 -4.118 3.591 1.00 0.00 C ATOM 784 O HIS A 56 69.380 -4.082 4.690 1.00 0.00 O ATOM 785 CB HIS A 56 72.158 -3.096 4.184 1.00 0.00 C ATOM 786 CG HIS A 56 72.483 -4.503 4.598 1.00 0.00 C ATOM 787 ND1 HIS A 56 72.520 -5.542 3.687 1.00 0.00 N ATOM 788 CD2 HIS A 56 72.755 -5.064 5.821 1.00 0.00 C ATOM 789 CE1 HIS A 56 72.800 -6.665 4.370 1.00 0.00 C ATOM 790 NE2 HIS A 56 72.949 -6.432 5.673 1.00 0.00 N ATOM 0 H HIS A 56 69.849 -1.527 4.037 1.00 0.00 H new ATOM 0 HA HIS A 56 71.344 -3.345 2.205 1.00 0.00 H new ATOM 0 HB2 HIS A 56 73.030 -2.636 3.719 1.00 0.00 H new ATOM 0 HB3 HIS A 56 71.913 -2.499 5.062 1.00 0.00 H new ATOM 0 HD2 HIS A 56 72.810 -4.525 6.755 1.00 0.00 H new ATOM 0 HE1 HIS A 56 72.893 -7.641 3.916 1.00 0.00 H new ATOM 0 HE2 HIS A 56 73.160 -7.111 6.404 1.00 0.00 H new ATOM 798 N GLU A 57 69.617 -5.042 2.690 1.00 0.00 N ATOM 799 CA GLU A 57 68.623 -6.065 2.987 1.00 0.00 C ATOM 800 C GLU A 57 67.313 -5.435 3.450 1.00 0.00 C ATOM 801 O GLU A 57 66.613 -6.000 4.288 1.00 0.00 O ATOM 802 CB GLU A 57 69.162 -7.002 4.073 1.00 0.00 C ATOM 803 CG GLU A 57 70.157 -7.984 3.454 1.00 0.00 C ATOM 804 CD GLU A 57 69.409 -8.994 2.591 1.00 0.00 C ATOM 805 OE1 GLU A 57 68.223 -9.168 2.812 1.00 0.00 O ATOM 806 OE2 GLU A 57 70.034 -9.582 1.723 1.00 0.00 O1- ATOM 0 H GLU A 57 70.041 -5.107 1.765 1.00 0.00 H new ATOM 0 HA GLU A 57 68.426 -6.632 2.077 1.00 0.00 H new ATOM 0 HB2 GLU A 57 69.647 -6.423 4.859 1.00 0.00 H new ATOM 0 HB3 GLU A 57 68.340 -7.546 4.539 1.00 0.00 H new ATOM 0 HG2 GLU A 57 70.888 -7.445 2.851 1.00 0.00 H new ATOM 0 HG3 GLU A 57 70.710 -8.500 4.239 1.00 0.00 H new ATOM 813 N ASN A 58 66.978 -4.278 2.880 1.00 0.00 N ATOM 814 CA ASN A 58 65.734 -3.581 3.213 1.00 0.00 C ATOM 815 C ASN A 58 65.840 -2.838 4.546 1.00 0.00 C ATOM 816 O ASN A 58 64.833 -2.375 5.083 1.00 0.00 O ATOM 817 CB ASN A 58 64.573 -4.586 3.273 1.00 0.00 C ATOM 818 CG ASN A 58 64.742 -5.634 2.178 1.00 0.00 C ATOM 819 OD1 ASN A 58 64.632 -5.320 0.993 1.00 0.00 O ATOM 820 ND2 ASN A 58 65.012 -6.869 2.504 1.00 0.00 N ATOM 0 H ASN A 58 67.552 -3.802 2.184 1.00 0.00 H new ATOM 0 HA ASN A 58 65.547 -2.844 2.432 1.00 0.00 H new ATOM 0 HB2 ASN A 58 64.547 -5.068 4.250 1.00 0.00 H new ATOM 0 HB3 ASN A 58 63.623 -4.066 3.149 1.00 0.00 H new ATOM 0 HD21 ASN A 58 65.132 -7.574 1.777 1.00 0.00 H new ATOM 0 HD22 ASN A 58 65.103 -7.129 3.486 1.00 0.00 H new ATOM 827 N ARG A 59 67.062 -2.736 5.087 1.00 0.00 N ATOM 828 CA ARG A 59 67.292 -2.056 6.369 1.00 0.00 C ATOM 829 C ARG A 59 68.312 -0.932 6.173 1.00 0.00 C ATOM 830 O ARG A 59 69.167 -1.020 5.297 1.00 0.00 O ATOM 831 CB ARG A 59 67.793 -3.103 7.404 1.00 0.00 C ATOM 832 CG ARG A 59 69.342 -3.136 7.505 1.00 0.00 C ATOM 833 CD ARG A 59 69.806 -4.524 7.945 1.00 0.00 C ATOM 834 NE ARG A 59 69.230 -4.841 9.241 1.00 0.00 N ATOM 835 CZ ARG A 59 69.346 -6.050 9.759 1.00 0.00 C ATOM 836 NH1 ARG A 59 69.997 -6.971 9.107 1.00 0.00 N ATOM 837 NH2 ARG A 59 68.813 -6.312 10.920 1.00 0.00 N1+ ATOM 0 H ARG A 59 67.906 -3.115 4.657 1.00 0.00 H new ATOM 0 HA ARG A 59 66.369 -1.611 6.741 1.00 0.00 H new ATOM 0 HB2 ARG A 59 67.372 -2.873 8.383 1.00 0.00 H new ATOM 0 HB3 ARG A 59 67.428 -4.091 7.124 1.00 0.00 H new ATOM 0 HG2 ARG A 59 69.783 -2.884 6.541 1.00 0.00 H new ATOM 0 HG3 ARG A 59 69.685 -2.386 8.218 1.00 0.00 H new ATOM 0 HD2 ARG A 59 69.505 -5.270 7.209 1.00 0.00 H new ATOM 0 HD3 ARG A 59 70.894 -4.554 8.002 1.00 0.00 H new ATOM 0 HE ARG A 59 68.729 -4.119 9.758 1.00 0.00 H new ATOM 0 HH11 ARG A 59 70.414 -6.756 8.201 1.00 0.00 H new ATOM 0 HH12 ARG A 59 70.090 -7.907 9.502 1.00 0.00 H new ATOM 0 HH21 ARG A 59 68.308 -5.584 11.425 1.00 0.00 H new ATOM 0 HH22 ARG A 59 68.901 -7.245 11.323 1.00 0.00 H new ATOM 851 N CYS A 60 68.238 0.112 6.987 1.00 0.00 N ATOM 852 CA CYS A 60 69.186 1.221 6.871 1.00 0.00 C ATOM 853 C CYS A 60 70.298 1.087 7.903 1.00 0.00 C ATOM 854 O CYS A 60 70.039 0.937 9.095 1.00 0.00 O ATOM 855 CB CYS A 60 68.457 2.543 7.079 1.00 0.00 C ATOM 856 SG CYS A 60 66.884 2.493 6.195 1.00 0.00 S ATOM 0 H CYS A 60 67.543 0.218 7.726 1.00 0.00 H new ATOM 0 HA CYS A 60 69.628 1.197 5.875 1.00 0.00 H new ATOM 0 HB2 CYS A 60 68.286 2.715 8.142 1.00 0.00 H new ATOM 0 HB3 CYS A 60 69.067 3.370 6.716 1.00 0.00 H new ATOM 861 N VAL A 61 71.532 1.162 7.427 1.00 0.00 N ATOM 862 CA VAL A 61 72.693 1.072 8.307 1.00 0.00 C ATOM 863 C VAL A 61 73.709 2.131 7.923 1.00 0.00 C ATOM 864 O VAL A 61 73.760 2.574 6.775 1.00 0.00 O ATOM 865 CB VAL A 61 73.344 -0.318 8.229 1.00 0.00 C ATOM 866 CG1 VAL A 61 72.291 -1.409 8.481 1.00 0.00 C ATOM 867 CG2 VAL A 61 73.967 -0.519 6.846 1.00 0.00 C ATOM 0 H VAL A 61 71.757 1.285 6.440 1.00 0.00 H new ATOM 0 HA VAL A 61 72.357 1.235 9.331 1.00 0.00 H new ATOM 0 HB VAL A 61 74.120 -0.388 8.991 1.00 0.00 H new ATOM 0 HG11 VAL A 61 72.763 -2.390 8.423 1.00 0.00 H new ATOM 0 HG12 VAL A 61 71.856 -1.273 9.471 1.00 0.00 H new ATOM 0 HG13 VAL A 61 71.507 -1.339 7.727 1.00 0.00 H new ATOM 0 HG21 VAL A 61 74.428 -1.506 6.794 1.00 0.00 H new ATOM 0 HG22 VAL A 61 73.193 -0.440 6.083 1.00 0.00 H new ATOM 0 HG23 VAL A 61 74.725 0.245 6.674 1.00 0.00 H new ATOM 877 N ALA A 62 74.517 2.531 8.884 1.00 0.00 N ATOM 878 CA ALA A 62 75.535 3.527 8.629 1.00 0.00 C ATOM 879 C ALA A 62 76.548 2.987 7.628 1.00 0.00 C ATOM 880 O ALA A 62 76.866 1.800 7.616 1.00 0.00 O ATOM 881 CB ALA A 62 76.229 3.901 9.932 1.00 0.00 C ATOM 0 H ALA A 62 74.488 2.184 9.843 1.00 0.00 H new ATOM 0 HA ALA A 62 75.068 4.419 8.210 1.00 0.00 H new ATOM 0 HB1 ALA A 62 76.995 4.651 9.734 1.00 0.00 H new ATOM 0 HB2 ALA A 62 75.497 4.305 10.631 1.00 0.00 H new ATOM 0 HB3 ALA A 62 76.693 3.015 10.365 1.00 0.00 H new ATOM 887 N LEU A 63 77.042 3.871 6.759 1.00 0.00 N ATOM 888 CA LEU A 63 77.996 3.454 5.737 1.00 0.00 C ATOM 889 C LEU A 63 79.145 2.680 6.367 1.00 0.00 C ATOM 890 O LEU A 63 79.462 1.584 5.946 1.00 0.00 O ATOM 891 CB LEU A 63 78.552 4.677 5.001 1.00 0.00 C ATOM 892 CG LEU A 63 79.502 4.243 3.872 1.00 0.00 C ATOM 893 CD1 LEU A 63 78.747 3.410 2.825 1.00 0.00 C ATOM 894 CD2 LEU A 63 80.071 5.492 3.202 1.00 0.00 C ATOM 0 H LEU A 63 76.801 4.862 6.743 1.00 0.00 H new ATOM 0 HA LEU A 63 77.477 2.810 5.027 1.00 0.00 H new ATOM 0 HB2 LEU A 63 77.732 5.264 4.588 1.00 0.00 H new ATOM 0 HB3 LEU A 63 79.082 5.321 5.703 1.00 0.00 H new ATOM 0 HG LEU A 63 80.304 3.636 4.292 1.00 0.00 H new ATOM 0 HD11 LEU A 63 79.434 3.111 2.033 1.00 0.00 H new ATOM 0 HD12 LEU A 63 78.331 2.521 3.299 1.00 0.00 H new ATOM 0 HD13 LEU A 63 77.940 4.006 2.399 1.00 0.00 H new ATOM 0 HD21 LEU A 63 80.747 5.198 2.399 1.00 0.00 H new ATOM 0 HD22 LEU A 63 79.256 6.088 2.791 1.00 0.00 H new ATOM 0 HD23 LEU A 63 80.617 6.083 3.938 1.00 0.00 H new ATOM 906 N GLU A 64 79.769 3.252 7.378 1.00 0.00 N ATOM 907 CA GLU A 64 80.882 2.591 8.046 1.00 0.00 C ATOM 908 C GLU A 64 80.434 1.303 8.705 1.00 0.00 C ATOM 909 O GLU A 64 81.256 0.499 9.154 1.00 0.00 O ATOM 910 CB GLU A 64 81.454 3.521 9.113 1.00 0.00 C ATOM 911 CG GLU A 64 80.436 3.713 10.248 1.00 0.00 C ATOM 912 CD GLU A 64 80.921 4.813 11.186 1.00 0.00 C ATOM 913 OE1 GLU A 64 82.045 5.256 11.018 1.00 0.00 O ATOM 914 OE2 GLU A 64 80.158 5.202 12.056 1.00 0.00 O1- ATOM 0 H GLU A 64 79.529 4.168 7.756 1.00 0.00 H new ATOM 0 HA GLU A 64 81.640 2.356 7.299 1.00 0.00 H new ATOM 0 HB2 GLU A 64 82.379 3.105 9.511 1.00 0.00 H new ATOM 0 HB3 GLU A 64 81.703 4.485 8.670 1.00 0.00 H new ATOM 0 HG2 GLU A 64 79.461 3.975 9.836 1.00 0.00 H new ATOM 0 HG3 GLU A 64 80.309 2.781 10.798 1.00 0.00 H new ATOM 921 N ARG A 65 79.123 1.118 8.810 1.00 0.00 N ATOM 922 CA ARG A 65 78.579 -0.068 9.463 1.00 0.00 C ATOM 923 C ARG A 65 78.074 -1.060 8.428 1.00 0.00 C ATOM 924 O ARG A 65 77.638 -2.162 8.756 1.00 0.00 O ATOM 925 CB ARG A 65 77.430 0.361 10.362 1.00 0.00 C ATOM 926 CG ARG A 65 76.933 -0.832 11.169 1.00 0.00 C ATOM 927 CD ARG A 65 75.961 -0.315 12.201 1.00 0.00 C ATOM 928 NE ARG A 65 75.377 -1.424 12.950 1.00 0.00 N ATOM 929 CZ ARG A 65 74.516 -1.209 13.941 1.00 0.00 C ATOM 930 NH1 ARG A 65 74.216 0.010 14.294 1.00 0.00 N ATOM 931 NH2 ARG A 65 73.974 -2.217 14.568 1.00 0.00 N1+ ATOM 0 H ARG A 65 78.422 1.768 8.455 1.00 0.00 H new ATOM 0 HA ARG A 65 79.360 -0.551 10.050 1.00 0.00 H new ATOM 0 HB2 ARG A 65 77.758 1.155 11.033 1.00 0.00 H new ATOM 0 HB3 ARG A 65 76.618 0.768 9.760 1.00 0.00 H new ATOM 0 HG2 ARG A 65 76.448 -1.559 10.518 1.00 0.00 H new ATOM 0 HG3 ARG A 65 77.767 -1.342 11.651 1.00 0.00 H new ATOM 0 HD2 ARG A 65 76.472 0.364 12.883 1.00 0.00 H new ATOM 0 HD3 ARG A 65 75.173 0.258 11.713 1.00 0.00 H new ATOM 0 HE ARG A 65 75.634 -2.381 12.709 1.00 0.00 H new ATOM 0 HH11 ARG A 65 74.642 0.801 13.810 1.00 0.00 H new ATOM 0 HH12 ARG A 65 73.556 0.173 15.054 1.00 0.00 H new ATOM 0 HH21 ARG A 65 74.210 -3.172 14.299 1.00 0.00 H new ATOM 0 HH22 ARG A 65 73.314 -2.050 15.328 1.00 0.00 H new ATOM 945 N CYS A 66 78.139 -0.662 7.179 1.00 0.00 N ATOM 946 CA CYS A 66 77.676 -1.522 6.103 1.00 0.00 C ATOM 947 C CYS A 66 78.370 -2.889 6.183 1.00 0.00 C ATOM 948 O CYS A 66 79.526 -2.981 6.597 1.00 0.00 O ATOM 949 CB CYS A 66 77.989 -0.858 4.744 1.00 0.00 C ATOM 950 SG CYS A 66 78.374 -2.113 3.483 1.00 0.00 S ATOM 0 H CYS A 66 78.504 0.242 6.879 1.00 0.00 H new ATOM 0 HA CYS A 66 76.600 -1.667 6.199 1.00 0.00 H new ATOM 0 HB2 CYS A 66 77.136 -0.261 4.421 1.00 0.00 H new ATOM 0 HB3 CYS A 66 78.832 -0.176 4.853 1.00 0.00 H new ATOM 955 N PRO A 67 77.704 -3.942 5.761 1.00 0.00 N ATOM 956 CA PRO A 67 78.295 -5.313 5.752 1.00 0.00 C ATOM 957 C PRO A 67 79.364 -5.445 4.668 1.00 0.00 C ATOM 958 O PRO A 67 79.388 -4.671 3.711 1.00 0.00 O ATOM 959 CB PRO A 67 77.093 -6.223 5.465 1.00 0.00 C ATOM 960 CG PRO A 67 76.159 -5.366 4.682 1.00 0.00 C ATOM 961 CD PRO A 67 76.315 -3.956 5.252 1.00 0.00 C ATOM 0 HA PRO A 67 78.798 -5.564 6.686 1.00 0.00 H new ATOM 0 HB2 PRO A 67 77.390 -7.107 4.900 1.00 0.00 H new ATOM 0 HB3 PRO A 67 76.631 -6.574 6.388 1.00 0.00 H new ATOM 0 HG2 PRO A 67 76.404 -5.388 3.620 1.00 0.00 H new ATOM 0 HG3 PRO A 67 75.131 -5.716 4.779 1.00 0.00 H new ATOM 0 HD2 PRO A 67 76.160 -3.194 4.488 1.00 0.00 H new ATOM 0 HD3 PRO A 67 75.594 -3.762 6.046 1.00 0.00 H new ATOM 969 N CYS A 68 80.236 -6.430 4.825 1.00 0.00 N ATOM 970 CA CYS A 68 81.311 -6.666 3.845 1.00 0.00 C ATOM 971 C CYS A 68 81.034 -7.942 3.057 1.00 0.00 C ATOM 972 O CYS A 68 80.425 -8.873 3.566 1.00 0.00 O ATOM 973 CB CYS A 68 82.667 -6.774 4.567 1.00 0.00 C ATOM 974 SG CYS A 68 82.375 -7.092 6.319 1.00 0.00 S ATOM 0 H CYS A 68 80.230 -7.079 5.612 1.00 0.00 H new ATOM 0 HA CYS A 68 81.345 -5.826 3.151 1.00 0.00 H new ATOM 0 HB2 CYS A 68 83.262 -7.577 4.133 1.00 0.00 H new ATOM 0 HB3 CYS A 68 83.235 -5.852 4.441 1.00 0.00 H new ATOM 979 N PHE A 69 81.477 -7.975 1.803 1.00 0.00 N ATOM 980 CA PHE A 69 81.269 -9.137 0.943 1.00 0.00 C ATOM 981 C PHE A 69 82.604 -9.787 0.603 1.00 0.00 C ATOM 982 O PHE A 69 83.496 -9.139 0.053 1.00 0.00 O ATOM 983 CB PHE A 69 80.597 -8.688 -0.365 1.00 0.00 C ATOM 984 CG PHE A 69 79.378 -7.837 -0.067 1.00 0.00 C ATOM 985 CD1 PHE A 69 79.534 -6.540 0.443 1.00 0.00 C ATOM 986 CD2 PHE A 69 78.093 -8.339 -0.311 1.00 0.00 C ATOM 987 CE1 PHE A 69 78.405 -5.750 0.709 1.00 0.00 C ATOM 988 CE2 PHE A 69 76.965 -7.549 -0.042 1.00 0.00 C ATOM 989 CZ PHE A 69 77.123 -6.254 0.468 1.00 0.00 C ATOM 0 H PHE A 69 81.983 -7.209 1.359 1.00 0.00 H new ATOM 0 HA PHE A 69 80.638 -9.854 1.469 1.00 0.00 H new ATOM 0 HB2 PHE A 69 81.305 -8.121 -0.969 1.00 0.00 H new ATOM 0 HB3 PHE A 69 80.305 -9.560 -0.950 1.00 0.00 H new ATOM 0 HD1 PHE A 69 80.523 -6.149 0.631 1.00 0.00 H new ATOM 0 HD2 PHE A 69 77.970 -9.336 -0.707 1.00 0.00 H new ATOM 0 HE1 PHE A 69 78.526 -4.751 1.101 1.00 0.00 H new ATOM 0 HE2 PHE A 69 75.975 -7.939 -0.228 1.00 0.00 H new ATOM 0 HZ PHE A 69 76.255 -5.645 0.675 1.00 0.00 H new ATOM 999 N HIS A 70 82.742 -11.071 0.925 1.00 0.00 N ATOM 1000 CA HIS A 70 83.975 -11.793 0.633 1.00 0.00 C ATOM 1001 C HIS A 70 83.644 -13.181 0.079 1.00 0.00 C ATOM 1002 O HIS A 70 82.985 -13.976 0.740 1.00 0.00 O ATOM 1003 CB HIS A 70 84.821 -11.915 1.919 1.00 0.00 C ATOM 1004 CG HIS A 70 86.285 -11.885 1.584 1.00 0.00 C ATOM 1005 ND1 HIS A 70 86.877 -12.851 0.787 1.00 0.00 N ATOM 1006 CD2 HIS A 70 87.283 -11.005 1.912 1.00 0.00 C ATOM 1007 CE1 HIS A 70 88.175 -12.529 0.659 1.00 0.00 C ATOM 1008 NE2 HIS A 70 88.476 -11.412 1.326 1.00 0.00 N ATOM 0 H HIS A 70 82.021 -11.628 1.384 1.00 0.00 H new ATOM 0 HA HIS A 70 84.548 -11.246 -0.115 1.00 0.00 H new ATOM 0 HB2 HIS A 70 84.580 -11.099 2.600 1.00 0.00 H new ATOM 0 HB3 HIS A 70 84.578 -12.843 2.436 1.00 0.00 H new ATOM 0 HD2 HIS A 70 87.161 -10.129 2.531 1.00 0.00 H new ATOM 0 HE1 HIS A 70 88.888 -13.104 0.086 1.00 0.00 H new ATOM 0 HE2 HIS A 70 89.386 -10.956 1.391 1.00 0.00 H new ATOM 1016 N GLN A 71 84.106 -13.473 -1.127 1.00 0.00 N ATOM 1017 CA GLN A 71 83.850 -14.778 -1.722 1.00 0.00 C ATOM 1018 C GLN A 71 82.358 -15.059 -1.849 1.00 0.00 C ATOM 1019 O GLN A 71 81.912 -16.179 -1.587 1.00 0.00 O ATOM 1020 CB GLN A 71 84.499 -15.870 -0.864 1.00 0.00 C ATOM 1021 CG GLN A 71 86.021 -15.729 -0.923 1.00 0.00 C ATOM 1022 CD GLN A 71 86.676 -16.735 0.020 1.00 0.00 C ATOM 1023 OE1 GLN A 71 85.995 -17.579 0.602 1.00 0.00 O ATOM 1024 NE2 GLN A 71 87.966 -16.688 0.211 1.00 0.00 N ATOM 0 H GLN A 71 84.652 -12.836 -1.707 1.00 0.00 H new ATOM 0 HA GLN A 71 84.280 -14.777 -2.723 1.00 0.00 H new ATOM 0 HB2 GLN A 71 84.155 -15.789 0.167 1.00 0.00 H new ATOM 0 HB3 GLN A 71 84.200 -16.855 -1.223 1.00 0.00 H new ATOM 0 HG2 GLN A 71 86.370 -15.893 -1.942 1.00 0.00 H new ATOM 0 HG3 GLN A 71 86.312 -14.716 -0.646 1.00 0.00 H new ATOM 0 HE21 GLN A 71 88.528 -15.988 -0.273 1.00 0.00 H new ATOM 0 HE22 GLN A 71 88.412 -17.352 0.844 1.00 0.00 H new ATOM 1033 N GLY A 72 81.585 -14.065 -2.283 1.00 0.00 N ATOM 1034 CA GLY A 72 80.151 -14.251 -2.479 1.00 0.00 C ATOM 1035 C GLY A 72 79.379 -14.296 -1.166 1.00 0.00 C ATOM 1036 O GLY A 72 78.149 -14.355 -1.169 1.00 0.00 O ATOM 0 H GLY A 72 81.926 -13.129 -2.504 1.00 0.00 H new ATOM 0 HA2 GLY A 72 79.764 -13.439 -3.095 1.00 0.00 H new ATOM 0 HA3 GLY A 72 79.981 -15.177 -3.028 1.00 0.00 H new ATOM 1040 N LYS A 73 80.098 -14.263 -0.053 1.00 0.00 N ATOM 1041 CA LYS A 73 79.466 -14.299 1.267 1.00 0.00 C ATOM 1042 C LYS A 73 79.479 -12.921 1.900 1.00 0.00 C ATOM 1043 O LYS A 73 80.351 -12.111 1.621 1.00 0.00 O ATOM 1044 CB LYS A 73 80.212 -15.271 2.176 1.00 0.00 C ATOM 1045 CG LYS A 73 79.946 -16.702 1.720 1.00 0.00 C ATOM 1046 CD LYS A 73 80.653 -17.673 2.664 1.00 0.00 C ATOM 1047 CE LYS A 73 80.377 -19.110 2.215 1.00 0.00 C ATOM 1048 NZ LYS A 73 81.069 -20.062 3.130 1.00 0.00 N1+ ATOM 0 H LYS A 73 81.116 -14.212 -0.033 1.00 0.00 H new ATOM 0 HA LYS A 73 78.434 -14.628 1.143 1.00 0.00 H new ATOM 0 HB2 LYS A 73 81.282 -15.063 2.149 1.00 0.00 H new ATOM 0 HB3 LYS A 73 79.888 -15.141 3.209 1.00 0.00 H new ATOM 0 HG2 LYS A 73 78.874 -16.900 1.712 1.00 0.00 H new ATOM 0 HG3 LYS A 73 80.304 -16.843 0.700 1.00 0.00 H new ATOM 0 HD2 LYS A 73 81.726 -17.480 2.665 1.00 0.00 H new ATOM 0 HD3 LYS A 73 80.302 -17.526 3.685 1.00 0.00 H new ATOM 0 HE2 LYS A 73 79.304 -19.303 2.217 1.00 0.00 H new ATOM 0 HE3 LYS A 73 80.725 -19.255 1.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 80.880 -21.038 2.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 82.093 -19.884 3.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 80.717 -19.930 4.100 1.00 0.00 H new ATOM 1062 N GLU A 74 78.479 -12.648 2.740 1.00 0.00 N ATOM 1063 CA GLU A 74 78.363 -11.343 3.406 1.00 0.00 C ATOM 1064 C GLU A 74 78.810 -11.436 4.860 1.00 0.00 C ATOM 1065 O GLU A 74 78.375 -12.318 5.601 1.00 0.00 O ATOM 1066 CB GLU A 74 76.910 -10.857 3.359 1.00 0.00 C ATOM 1067 CG GLU A 74 76.485 -10.599 1.908 1.00 0.00 C ATOM 1068 CD GLU A 74 76.096 -11.910 1.229 1.00 0.00 C ATOM 1069 OE1 GLU A 74 76.256 -12.947 1.848 1.00 0.00 O ATOM 1070 OE2 GLU A 74 75.654 -11.855 0.092 1.00 0.00 O1- ATOM 0 H GLU A 74 77.739 -13.308 2.977 1.00 0.00 H new ATOM 0 HA GLU A 74 79.006 -10.637 2.881 1.00 0.00 H new ATOM 0 HB2 GLU A 74 76.255 -11.602 3.811 1.00 0.00 H new ATOM 0 HB3 GLU A 74 76.805 -9.943 3.944 1.00 0.00 H new ATOM 0 HG2 GLU A 74 75.644 -9.906 1.886 1.00 0.00 H new ATOM 0 HG3 GLU A 74 77.301 -10.127 1.361 1.00 0.00 H new ATOM 1077 N TYR A 75 79.692 -10.519 5.249 1.00 0.00 N ATOM 1078 CA TYR A 75 80.225 -10.475 6.609 1.00 0.00 C ATOM 1079 C TYR A 75 79.847 -9.165 7.275 1.00 0.00 C ATOM 1080 O TYR A 75 79.231 -8.297 6.656 1.00 0.00 O ATOM 1081 CB TYR A 75 81.742 -10.597 6.577 1.00 0.00 C ATOM 1082 CG TYR A 75 82.133 -11.803 5.775 1.00 0.00 C ATOM 1083 CD1 TYR A 75 82.002 -11.774 4.386 1.00 0.00 C ATOM 1084 CD2 TYR A 75 82.641 -12.941 6.410 1.00 0.00 C ATOM 1085 CE1 TYR A 75 82.377 -12.878 3.631 1.00 0.00 C ATOM 1086 CE2 TYR A 75 83.017 -14.050 5.649 1.00 0.00 C ATOM 1087 CZ TYR A 75 82.888 -14.020 4.259 1.00 0.00 C ATOM 1088 OH TYR A 75 83.271 -15.114 3.510 1.00 0.00 O ATOM 0 H TYR A 75 80.056 -9.790 4.636 1.00 0.00 H new ATOM 0 HA TYR A 75 79.803 -11.306 7.175 1.00 0.00 H new ATOM 0 HB2 TYR A 75 82.180 -9.700 6.140 1.00 0.00 H new ATOM 0 HB3 TYR A 75 82.132 -10.680 7.592 1.00 0.00 H new ATOM 0 HD1 TYR A 75 81.609 -10.894 3.898 1.00 0.00 H new ATOM 0 HD2 TYR A 75 82.742 -12.962 7.485 1.00 0.00 H new ATOM 0 HE1 TYR A 75 82.274 -12.855 2.556 1.00 0.00 H new ATOM 0 HE2 TYR A 75 83.408 -14.931 6.136 1.00 0.00 H new ATOM 0 HH TYR A 75 83.318 -14.862 2.564 1.00 0.00 H new ATOM 1098 N ALA A 76 80.193 -9.040 8.545 1.00 0.00 N ATOM 1099 CA ALA A 76 79.860 -7.847 9.323 1.00 0.00 C ATOM 1100 C ALA A 76 81.127 -7.088 9.746 1.00 0.00 C ATOM 1101 O ALA A 76 82.234 -7.610 9.637 1.00 0.00 O ATOM 1102 CB ALA A 76 79.072 -8.316 10.560 1.00 0.00 C ATOM 0 H ALA A 76 80.707 -9.751 9.066 1.00 0.00 H new ATOM 0 HA ALA A 76 79.266 -7.159 8.722 1.00 0.00 H new ATOM 0 HB1 ALA A 76 78.804 -7.453 11.169 1.00 0.00 H new ATOM 0 HB2 ALA A 76 78.166 -8.831 10.241 1.00 0.00 H new ATOM 0 HB3 ALA A 76 79.688 -8.997 11.147 1.00 0.00 H new ATOM 1108 N PRO A 77 80.980 -5.877 10.234 1.00 0.00 N ATOM 1109 CA PRO A 77 82.137 -5.051 10.701 1.00 0.00 C ATOM 1110 C PRO A 77 82.877 -5.714 11.885 1.00 0.00 C ATOM 1111 O PRO A 77 82.256 -6.094 12.877 1.00 0.00 O ATOM 1112 CB PRO A 77 81.487 -3.707 11.098 1.00 0.00 C ATOM 1113 CG PRO A 77 80.041 -4.021 11.334 1.00 0.00 C ATOM 1114 CD PRO A 77 79.699 -5.158 10.378 1.00 0.00 C ATOM 0 HA PRO A 77 82.905 -4.932 9.937 1.00 0.00 H new ATOM 0 HB2 PRO A 77 81.951 -3.295 11.994 1.00 0.00 H new ATOM 0 HB3 PRO A 77 81.604 -2.965 10.308 1.00 0.00 H new ATOM 0 HG2 PRO A 77 79.869 -4.316 12.369 1.00 0.00 H new ATOM 0 HG3 PRO A 77 79.416 -3.149 11.143 1.00 0.00 H new ATOM 0 HD2 PRO A 77 78.919 -5.803 10.783 1.00 0.00 H new ATOM 0 HD3 PRO A 77 79.338 -4.783 9.420 1.00 0.00 H new ATOM 1122 N GLY A 78 84.201 -5.846 11.753 1.00 0.00 N ATOM 1123 CA GLY A 78 85.030 -6.463 12.800 1.00 0.00 C ATOM 1124 C GLY A 78 85.146 -7.973 12.599 1.00 0.00 C ATOM 1125 O GLY A 78 85.874 -8.653 13.327 1.00 0.00 O ATOM 0 H GLY A 78 84.723 -5.535 10.934 1.00 0.00 H new ATOM 0 HA2 GLY A 78 86.024 -6.015 12.791 1.00 0.00 H new ATOM 0 HA3 GLY A 78 84.597 -6.257 13.779 1.00 0.00 H new ATOM 1129 N GLU A 79 84.436 -8.497 11.603 1.00 0.00 N ATOM 1130 CA GLU A 79 84.479 -9.936 11.326 1.00 0.00 C ATOM 1131 C GLU A 79 85.758 -10.270 10.581 1.00 0.00 C ATOM 1132 O GLU A 79 86.147 -9.566 9.656 1.00 0.00 O ATOM 1133 CB GLU A 79 83.260 -10.378 10.485 1.00 0.00 C ATOM 1134 CG GLU A 79 82.814 -11.775 10.919 1.00 0.00 C ATOM 1135 CD GLU A 79 81.573 -12.199 10.145 1.00 0.00 C ATOM 1136 OE1 GLU A 79 80.977 -11.348 9.509 1.00 0.00 O ATOM 1137 OE2 GLU A 79 81.237 -13.370 10.200 1.00 0.00 O1- ATOM 0 H GLU A 79 83.832 -7.959 10.981 1.00 0.00 H new ATOM 0 HA GLU A 79 84.451 -10.470 12.276 1.00 0.00 H new ATOM 0 HB2 GLU A 79 82.442 -9.669 10.612 1.00 0.00 H new ATOM 0 HB3 GLU A 79 83.518 -10.381 9.426 1.00 0.00 H new ATOM 0 HG2 GLU A 79 83.619 -12.490 10.749 1.00 0.00 H new ATOM 0 HG3 GLU A 79 82.603 -11.781 11.988 1.00 0.00 H new ATOM 1144 N THR A 80 86.441 -11.318 11.040 1.00 0.00 N ATOM 1145 CA THR A 80 87.724 -11.713 10.464 1.00 0.00 C ATOM 1146 C THR A 80 87.567 -12.921 9.578 1.00 0.00 C ATOM 1147 O THR A 80 86.680 -13.752 9.776 1.00 0.00 O ATOM 1148 CB THR A 80 88.732 -12.043 11.595 1.00 0.00 C ATOM 1149 OG1 THR A 80 88.939 -13.448 11.679 1.00 0.00 O ATOM 1150 CG2 THR A 80 88.210 -11.558 12.953 1.00 0.00 C ATOM 0 H THR A 80 86.126 -11.909 11.810 1.00 0.00 H new ATOM 0 HA THR A 80 88.095 -10.881 9.866 1.00 0.00 H new ATOM 0 HB THR A 80 89.667 -11.536 11.357 1.00 0.00 H new ATOM 0 HG1 THR A 80 89.578 -13.642 12.396 1.00 0.00 H new ATOM 0 HG21 THR A 80 88.935 -11.801 13.730 1.00 0.00 H new ATOM 0 HG22 THR A 80 88.061 -10.479 12.921 1.00 0.00 H new ATOM 0 HG23 THR A 80 87.262 -12.049 13.175 1.00 0.00 H new ATOM 1158 N VAL A 81 88.460 -13.011 8.607 1.00 0.00 N ATOM 1159 CA VAL A 81 88.454 -14.126 7.686 1.00 0.00 C ATOM 1160 C VAL A 81 89.872 -14.463 7.308 1.00 0.00 C ATOM 1161 O VAL A 81 90.750 -13.600 7.321 1.00 0.00 O ATOM 1162 CB VAL A 81 87.638 -13.789 6.441 1.00 0.00 C ATOM 1163 CG1 VAL A 81 86.201 -13.526 6.871 1.00 0.00 C ATOM 1164 CG2 VAL A 81 88.196 -12.533 5.768 1.00 0.00 C ATOM 0 H VAL A 81 89.196 -12.325 8.439 1.00 0.00 H new ATOM 0 HA VAL A 81 87.993 -14.988 8.168 1.00 0.00 H new ATOM 0 HB VAL A 81 87.686 -14.618 5.735 1.00 0.00 H new ATOM 0 HG11 VAL A 81 85.598 -13.283 5.996 1.00 0.00 H new ATOM 0 HG12 VAL A 81 85.797 -14.416 7.354 1.00 0.00 H new ATOM 0 HG13 VAL A 81 86.178 -12.691 7.571 1.00 0.00 H new ATOM 0 HG21 VAL A 81 87.606 -12.303 4.881 1.00 0.00 H new ATOM 0 HG22 VAL A 81 88.148 -11.695 6.464 1.00 0.00 H new ATOM 0 HG23 VAL A 81 89.233 -12.705 5.479 1.00 0.00 H new ATOM 1174 N LYS A 82 90.124 -15.734 6.992 1.00 0.00 N ATOM 1175 CA LYS A 82 91.463 -16.169 6.636 1.00 0.00 C ATOM 1176 C LYS A 82 91.599 -16.242 5.122 1.00 0.00 C ATOM 1177 O LYS A 82 90.748 -16.813 4.442 1.00 0.00 O ATOM 1178 CB LYS A 82 91.726 -17.556 7.251 1.00 0.00 C ATOM 1179 CG LYS A 82 93.234 -17.773 7.470 1.00 0.00 C ATOM 1180 CD LYS A 82 93.663 -17.139 8.801 1.00 0.00 C ATOM 1181 CE LYS A 82 95.132 -17.449 9.070 1.00 0.00 C ATOM 1182 NZ LYS A 82 95.965 -16.826 8.008 1.00 0.00 N1+ ATOM 0 H LYS A 82 89.419 -16.471 6.977 1.00 0.00 H new ATOM 0 HA LYS A 82 92.191 -15.455 7.021 1.00 0.00 H new ATOM 0 HB2 LYS A 82 91.198 -17.645 8.201 1.00 0.00 H new ATOM 0 HB3 LYS A 82 91.333 -18.332 6.594 1.00 0.00 H new ATOM 0 HG2 LYS A 82 93.460 -18.839 7.475 1.00 0.00 H new ATOM 0 HG3 LYS A 82 93.797 -17.331 6.648 1.00 0.00 H new ATOM 0 HD2 LYS A 82 93.510 -16.060 8.767 1.00 0.00 H new ATOM 0 HD3 LYS A 82 93.046 -17.523 9.613 1.00 0.00 H new ATOM 0 HE2 LYS A 82 95.423 -17.067 10.048 1.00 0.00 H new ATOM 0 HE3 LYS A 82 95.291 -18.527 9.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 96.928 -16.672 8.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 96.001 -17.456 7.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 95.549 -15.914 7.731 1.00 0.00 H new ATOM 1196 N ILE A 83 92.668 -15.660 4.600 1.00 0.00 N ATOM 1197 CA ILE A 83 92.904 -15.663 3.150 1.00 0.00 C ATOM 1198 C ILE A 83 94.360 -16.010 2.844 1.00 0.00 C ATOM 1199 O ILE A 83 95.265 -15.245 3.172 1.00 0.00 O ATOM 1200 CB ILE A 83 92.567 -14.280 2.572 1.00 0.00 C ATOM 1201 CG1 ILE A 83 91.147 -13.887 2.993 1.00 0.00 C ATOM 1202 CG2 ILE A 83 92.636 -14.330 1.043 1.00 0.00 C ATOM 1203 CD1 ILE A 83 90.850 -12.455 2.548 1.00 0.00 C ATOM 0 H ILE A 83 93.384 -15.182 5.146 1.00 0.00 H new ATOM 0 HA ILE A 83 92.264 -16.417 2.692 1.00 0.00 H new ATOM 0 HB ILE A 83 93.283 -13.549 2.948 1.00 0.00 H new ATOM 0 HG12 ILE A 83 90.424 -14.572 2.550 1.00 0.00 H new ATOM 0 HG13 ILE A 83 91.043 -13.970 4.075 1.00 0.00 H new ATOM 0 HG21 ILE A 83 92.397 -13.348 0.636 1.00 0.00 H new ATOM 0 HG22 ILE A 83 93.641 -14.616 0.733 1.00 0.00 H new ATOM 0 HG23 ILE A 83 91.919 -15.062 0.670 1.00 0.00 H new ATOM 0 HD11 ILE A 83 89.839 -12.182 2.851 1.00 0.00 H new ATOM 0 HD12 ILE A 83 91.564 -11.774 3.012 1.00 0.00 H new ATOM 0 HD13 ILE A 83 90.935 -12.386 1.464 1.00 0.00 H new ATOM 1215 N GLY A 84 94.577 -17.161 2.206 1.00 0.00 N ATOM 1216 CA GLY A 84 95.933 -17.597 1.851 1.00 0.00 C ATOM 1217 C GLY A 84 96.962 -17.179 2.904 1.00 0.00 C ATOM 1218 O GLY A 84 97.831 -16.352 2.637 1.00 0.00 O ATOM 0 H GLY A 84 93.838 -17.806 1.925 1.00 0.00 H new ATOM 0 HA2 GLY A 84 95.948 -18.681 1.739 1.00 0.00 H new ATOM 0 HA3 GLY A 84 96.209 -17.173 0.885 1.00 0.00 H new ATOM 1222 N CYS A 85 96.847 -17.746 4.099 1.00 0.00 N ATOM 1223 CA CYS A 85 97.763 -17.422 5.191 1.00 0.00 C ATOM 1224 C CYS A 85 97.513 -16.006 5.711 1.00 0.00 C ATOM 1225 O CYS A 85 97.748 -15.711 6.883 1.00 0.00 O ATOM 1226 CB CYS A 85 99.227 -17.580 4.717 1.00 0.00 C ATOM 1227 SG CYS A 85 99.948 -15.972 4.277 1.00 0.00 S ATOM 0 H CYS A 85 96.131 -18.431 4.338 1.00 0.00 H new ATOM 0 HA CYS A 85 97.583 -18.115 6.012 1.00 0.00 H new ATOM 0 HB2 CYS A 85 99.820 -18.045 5.505 1.00 0.00 H new ATOM 0 HB3 CYS A 85 99.264 -18.247 3.855 1.00 0.00 H new ATOM 0 HG CYS A 85 99.347 -15.500 3.225 1.00 0.00 H new ATOM 1232 N ASN A 86 97.050 -15.141 4.822 1.00 0.00 N ATOM 1233 CA ASN A 86 96.767 -13.753 5.169 1.00 0.00 C ATOM 1234 C ASN A 86 95.347 -13.645 5.693 1.00 0.00 C ATOM 1235 O ASN A 86 94.425 -14.170 5.090 1.00 0.00 O ATOM 1236 CB ASN A 86 96.943 -12.865 3.944 1.00 0.00 C ATOM 1237 CG ASN A 86 96.843 -11.401 4.350 1.00 0.00 C ATOM 1238 OD1 ASN A 86 96.312 -11.087 5.416 1.00 0.00 O ATOM 1239 ND2 ASN A 86 97.327 -10.483 3.562 1.00 0.00 N ATOM 0 H ASN A 86 96.861 -15.376 3.848 1.00 0.00 H new ATOM 0 HA ASN A 86 97.461 -13.423 5.942 1.00 0.00 H new ATOM 0 HB2 ASN A 86 97.910 -13.058 3.480 1.00 0.00 H new ATOM 0 HB3 ASN A 86 96.180 -13.099 3.201 1.00 0.00 H new ATOM 0 HD21 ASN A 86 97.267 -9.500 3.827 1.00 0.00 H new ATOM 0 HD22 ASN A 86 97.766 -10.748 2.680 1.00 0.00 H new ATOM 1246 N THR A 87 95.170 -12.938 6.799 1.00 0.00 N ATOM 1247 CA THR A 87 93.842 -12.759 7.385 1.00 0.00 C ATOM 1248 C THR A 87 93.366 -11.338 7.197 1.00 0.00 C ATOM 1249 O THR A 87 94.161 -10.408 7.158 1.00 0.00 O ATOM 1250 CB THR A 87 93.884 -13.124 8.866 1.00 0.00 C ATOM 1251 OG1 THR A 87 92.656 -13.725 9.239 1.00 0.00 O ATOM 1252 CG2 THR A 87 94.135 -11.897 9.748 1.00 0.00 C ATOM 0 H THR A 87 95.924 -12.479 7.310 1.00 0.00 H new ATOM 0 HA THR A 87 93.137 -13.418 6.878 1.00 0.00 H new ATOM 0 HB THR A 87 94.709 -13.820 9.015 1.00 0.00 H new ATOM 0 HG1 THR A 87 92.005 -13.615 8.515 1.00 0.00 H new ATOM 0 HG21 THR A 87 94.158 -12.200 10.795 1.00 0.00 H new ATOM 0 HG22 THR A 87 95.090 -11.446 9.480 1.00 0.00 H new ATOM 0 HG23 THR A 87 93.336 -11.171 9.598 1.00 0.00 H new ATOM 1260 N CYS A 88 92.048 -11.181 7.073 1.00 0.00 N ATOM 1261 CA CYS A 88 91.466 -9.850 6.871 1.00 0.00 C ATOM 1262 C CYS A 88 90.246 -9.641 7.745 1.00 0.00 C ATOM 1263 O CYS A 88 89.547 -10.591 8.093 1.00 0.00 O ATOM 1264 CB CYS A 88 91.123 -9.643 5.370 1.00 0.00 C ATOM 1265 SG CYS A 88 91.943 -8.156 4.733 1.00 0.00 S ATOM 0 H CYS A 88 91.371 -11.943 7.108 1.00 0.00 H new ATOM 0 HA CYS A 88 92.204 -9.104 7.166 1.00 0.00 H new ATOM 0 HB2 CYS A 88 91.438 -10.514 4.795 1.00 0.00 H new ATOM 0 HB3 CYS A 88 90.044 -9.552 5.246 1.00 0.00 H new ATOM 1270 N VAL A 89 90.009 -8.374 8.086 1.00 0.00 N ATOM 1271 CA VAL A 89 88.876 -8.006 8.926 1.00 0.00 C ATOM 1272 C VAL A 89 88.156 -6.793 8.346 1.00 0.00 C ATOM 1273 O VAL A 89 88.776 -5.886 7.788 1.00 0.00 O ATOM 1274 CB VAL A 89 89.366 -7.710 10.364 1.00 0.00 C ATOM 1275 CG1 VAL A 89 89.777 -6.248 10.519 1.00 0.00 C ATOM 1276 CG2 VAL A 89 88.273 -8.003 11.382 1.00 0.00 C ATOM 0 H VAL A 89 90.588 -7.588 7.792 1.00 0.00 H new ATOM 0 HA VAL A 89 88.172 -8.837 8.957 1.00 0.00 H new ATOM 0 HB VAL A 89 90.226 -8.355 10.542 1.00 0.00 H new ATOM 0 HG11 VAL A 89 90.116 -6.072 11.540 1.00 0.00 H new ATOM 0 HG12 VAL A 89 90.585 -6.022 9.824 1.00 0.00 H new ATOM 0 HG13 VAL A 89 88.923 -5.605 10.304 1.00 0.00 H new ATOM 0 HG21 VAL A 89 88.642 -7.787 12.385 1.00 0.00 H new ATOM 0 HG22 VAL A 89 87.404 -7.379 11.173 1.00 0.00 H new ATOM 0 HG23 VAL A 89 87.989 -9.053 11.319 1.00 0.00 H new ATOM 1286 N CYS A 90 86.841 -6.792 8.494 1.00 0.00 N ATOM 1287 CA CYS A 90 86.007 -5.700 8.006 1.00 0.00 C ATOM 1288 C CYS A 90 86.219 -4.446 8.836 1.00 0.00 C ATOM 1289 O CYS A 90 85.831 -4.387 10.002 1.00 0.00 O ATOM 1290 CB CYS A 90 84.544 -6.105 8.122 1.00 0.00 C ATOM 1291 SG CYS A 90 84.207 -7.498 7.036 1.00 0.00 S ATOM 0 H CYS A 90 86.322 -7.541 8.952 1.00 0.00 H new ATOM 0 HA CYS A 90 86.277 -5.495 6.970 1.00 0.00 H new ATOM 0 HB2 CYS A 90 84.312 -6.372 9.153 1.00 0.00 H new ATOM 0 HB3 CYS A 90 83.903 -5.264 7.859 1.00 0.00 H new ATOM 1296 N ARG A 91 86.822 -3.443 8.221 1.00 0.00 N ATOM 1297 CA ARG A 91 87.076 -2.173 8.890 1.00 0.00 C ATOM 1298 C ARG A 91 86.869 -1.035 7.905 1.00 0.00 C ATOM 1299 O ARG A 91 87.510 -0.986 6.855 1.00 0.00 O ATOM 1300 CB ARG A 91 88.519 -2.139 9.431 1.00 0.00 C ATOM 1301 CG ARG A 91 88.586 -2.775 10.833 1.00 0.00 C ATOM 1302 CD ARG A 91 88.207 -1.749 11.905 1.00 0.00 C ATOM 1303 NE ARG A 91 88.364 -2.342 13.230 1.00 0.00 N ATOM 1304 CZ ARG A 91 87.355 -2.967 13.832 1.00 0.00 C ATOM 1305 NH1 ARG A 91 86.206 -3.084 13.226 1.00 0.00 N ATOM 1306 NH2 ARG A 91 87.519 -3.472 15.023 1.00 0.00 N1+ ATOM 0 H ARG A 91 87.147 -3.482 7.255 1.00 0.00 H new ATOM 0 HA ARG A 91 86.385 -2.062 9.726 1.00 0.00 H new ATOM 0 HB2 ARG A 91 89.181 -2.674 8.751 1.00 0.00 H new ATOM 0 HB3 ARG A 91 88.873 -1.109 9.475 1.00 0.00 H new ATOM 0 HG2 ARG A 91 87.911 -3.629 10.884 1.00 0.00 H new ATOM 0 HG3 ARG A 91 89.592 -3.151 11.021 1.00 0.00 H new ATOM 0 HD2 ARG A 91 88.837 -0.864 11.815 1.00 0.00 H new ATOM 0 HD3 ARG A 91 87.177 -1.422 11.762 1.00 0.00 H new ATOM 0 HE ARG A 91 89.265 -2.276 13.704 1.00 0.00 H new ATOM 0 HH11 ARG A 91 86.081 -2.697 12.291 1.00 0.00 H new ATOM 0 HH12 ARG A 91 85.433 -3.563 13.687 1.00 0.00 H new ATOM 0 HH21 ARG A 91 88.420 -3.388 15.493 1.00 0.00 H new ATOM 0 HH22 ARG A 91 86.746 -3.951 15.485 1.00 0.00 H new ATOM 1320 N ASP A 92 85.951 -0.136 8.244 1.00 0.00 N ATOM 1321 CA ASP A 92 85.640 0.994 7.383 1.00 0.00 C ATOM 1322 C ASP A 92 85.104 0.506 6.047 1.00 0.00 C ATOM 1323 O ASP A 92 85.550 0.943 4.985 1.00 0.00 O ATOM 1324 CB ASP A 92 86.870 1.885 7.179 1.00 0.00 C ATOM 1325 CG ASP A 92 87.189 2.635 8.466 1.00 0.00 C ATOM 1326 OD1 ASP A 92 86.361 2.610 9.362 1.00 0.00 O ATOM 1327 OD2 ASP A 92 88.252 3.227 8.535 1.00 0.00 O1- ATOM 0 H ASP A 92 85.411 -0.170 9.109 1.00 0.00 H new ATOM 0 HA ASP A 92 84.870 1.593 7.870 1.00 0.00 H new ATOM 0 HB2 ASP A 92 87.724 1.277 6.881 1.00 0.00 H new ATOM 0 HB3 ASP A 92 86.686 2.594 6.371 1.00 0.00 H new ATOM 1332 N ARG A 93 84.110 -0.381 6.111 1.00 0.00 N ATOM 1333 CA ARG A 93 83.483 -0.906 4.906 1.00 0.00 C ATOM 1334 C ARG A 93 84.527 -1.571 4.013 1.00 0.00 C ATOM 1335 O ARG A 93 84.252 -1.897 2.859 1.00 0.00 O ATOM 1336 CB ARG A 93 82.795 0.246 4.150 1.00 0.00 C ATOM 1337 CG ARG A 93 81.720 -0.300 3.199 1.00 0.00 C ATOM 1338 CD ARG A 93 81.186 0.836 2.323 1.00 0.00 C ATOM 1339 NE ARG A 93 82.225 1.299 1.410 1.00 0.00 N ATOM 1340 CZ ARG A 93 81.937 2.106 0.397 1.00 0.00 C ATOM 1341 NH1 ARG A 93 80.707 2.487 0.197 1.00 0.00 N ATOM 1342 NH2 ARG A 93 82.884 2.512 -0.404 1.00 0.00 N1+ ATOM 0 H ARG A 93 83.726 -0.747 6.982 1.00 0.00 H new ATOM 0 HA ARG A 93 82.740 -1.654 5.182 1.00 0.00 H new ATOM 0 HB2 ARG A 93 82.342 0.937 4.862 1.00 0.00 H new ATOM 0 HB3 ARG A 93 83.536 0.811 3.585 1.00 0.00 H new ATOM 0 HG2 ARG A 93 82.139 -1.089 2.574 1.00 0.00 H new ATOM 0 HG3 ARG A 93 80.906 -0.745 3.771 1.00 0.00 H new ATOM 0 HD2 ARG A 93 80.321 0.492 1.756 1.00 0.00 H new ATOM 0 HD3 ARG A 93 80.849 1.661 2.950 1.00 0.00 H new ATOM 0 HE ARG A 93 83.189 0.997 1.553 1.00 0.00 H new ATOM 0 HH11 ARG A 93 79.966 2.165 0.819 1.00 0.00 H new ATOM 0 HH12 ARG A 93 80.486 3.107 -0.582 1.00 0.00 H new ATOM 0 HH21 ARG A 93 83.846 2.209 -0.251 1.00 0.00 H new ATOM 0 HH22 ARG A 93 82.662 3.132 -1.183 1.00 0.00 H new ATOM 1356 N LYS A 94 85.735 -1.753 4.538 1.00 0.00 N ATOM 1357 CA LYS A 94 86.814 -2.359 3.755 1.00 0.00 C ATOM 1358 C LYS A 94 87.523 -3.416 4.578 1.00 0.00 C ATOM 1359 O LYS A 94 87.580 -3.340 5.802 1.00 0.00 O ATOM 1360 CB LYS A 94 87.812 -1.271 3.328 1.00 0.00 C ATOM 1361 CG LYS A 94 88.696 -1.772 2.165 1.00 0.00 C ATOM 1362 CD LYS A 94 87.987 -1.562 0.817 1.00 0.00 C ATOM 1363 CE LYS A 94 88.929 -1.969 -0.320 1.00 0.00 C ATOM 1364 NZ LYS A 94 88.247 -1.769 -1.630 1.00 0.00 N1+ ATOM 0 H LYS A 94 85.993 -1.494 5.490 1.00 0.00 H new ATOM 0 HA LYS A 94 86.392 -2.830 2.867 1.00 0.00 H new ATOM 0 HB2 LYS A 94 87.273 -0.375 3.022 1.00 0.00 H new ATOM 0 HB3 LYS A 94 88.439 -0.992 4.175 1.00 0.00 H new ATOM 0 HG2 LYS A 94 89.647 -1.240 2.169 1.00 0.00 H new ATOM 0 HG3 LYS A 94 88.922 -2.829 2.302 1.00 0.00 H new ATOM 0 HD2 LYS A 94 87.073 -2.155 0.777 1.00 0.00 H new ATOM 0 HD3 LYS A 94 87.694 -0.518 0.706 1.00 0.00 H new ATOM 0 HE2 LYS A 94 89.842 -1.375 -0.280 1.00 0.00 H new ATOM 0 HE3 LYS A 94 89.222 -3.013 -0.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 88.888 -2.046 -2.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 87.388 -2.354 -1.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 87.989 -0.767 -1.737 1.00 0.00 H new ATOM 1378 N TRP A 95 88.100 -4.398 3.896 1.00 0.00 N ATOM 1379 CA TRP A 95 88.828 -5.459 4.571 1.00 0.00 C ATOM 1380 C TRP A 95 90.256 -5.007 4.872 1.00 0.00 C ATOM 1381 O TRP A 95 90.945 -4.469 4.003 1.00 0.00 O ATOM 1382 CB TRP A 95 88.853 -6.694 3.679 1.00 0.00 C ATOM 1383 CG TRP A 95 87.513 -7.338 3.647 1.00 0.00 C ATOM 1384 CD1 TRP A 95 86.602 -7.189 2.659 1.00 0.00 C ATOM 1385 CD2 TRP A 95 86.924 -8.249 4.619 1.00 0.00 C ATOM 1386 NE1 TRP A 95 85.495 -7.959 2.957 1.00 0.00 N ATOM 1387 CE2 TRP A 95 85.646 -8.631 4.154 1.00 0.00 C ATOM 1388 CE3 TRP A 95 87.367 -8.780 5.848 1.00 0.00 C ATOM 1389 CZ2 TRP A 95 84.840 -9.512 4.872 1.00 0.00 C ATOM 1390 CZ3 TRP A 95 86.556 -9.669 6.572 1.00 0.00 C ATOM 1391 CH2 TRP A 95 85.297 -10.035 6.082 1.00 0.00 C ATOM 0 H TRP A 95 88.077 -4.479 2.880 1.00 0.00 H new ATOM 0 HA TRP A 95 88.332 -5.697 5.512 1.00 0.00 H new ATOM 0 HB2 TRP A 95 89.153 -6.415 2.669 1.00 0.00 H new ATOM 0 HB3 TRP A 95 89.595 -7.402 4.048 1.00 0.00 H new ATOM 0 HD1 TRP A 95 86.720 -6.570 1.782 1.00 0.00 H new ATOM 0 HE1 TRP A 95 84.667 -8.024 2.365 1.00 0.00 H new ATOM 0 HE3 TRP A 95 88.336 -8.501 6.235 1.00 0.00 H new ATOM 0 HZ2 TRP A 95 83.867 -9.789 4.494 1.00 0.00 H new ATOM 0 HZ3 TRP A 95 86.905 -10.072 7.511 1.00 0.00 H new ATOM 0 HH2 TRP A 95 84.679 -10.722 6.641 1.00 0.00 H new ATOM 1402 N ASN A 96 90.704 -5.253 6.106 1.00 0.00 N ATOM 1403 CA ASN A 96 92.069 -4.889 6.517 1.00 0.00 C ATOM 1404 C ASN A 96 92.913 -6.147 6.673 1.00 0.00 C ATOM 1405 O ASN A 96 92.761 -6.895 7.640 1.00 0.00 O ATOM 1406 CB ASN A 96 92.032 -4.116 7.839 1.00 0.00 C ATOM 1407 CG ASN A 96 93.272 -3.243 7.980 1.00 0.00 C ATOM 1408 OD1 ASN A 96 94.343 -3.733 8.345 1.00 0.00 O ATOM 1409 ND2 ASN A 96 93.190 -1.972 7.707 1.00 0.00 N ATOM 0 H ASN A 96 90.148 -5.699 6.836 1.00 0.00 H new ATOM 0 HA ASN A 96 92.513 -4.254 5.751 1.00 0.00 H new ATOM 0 HB2 ASN A 96 91.137 -3.496 7.880 1.00 0.00 H new ATOM 0 HB3 ASN A 96 91.974 -4.814 8.674 1.00 0.00 H new ATOM 0 HD21 ASN A 96 94.014 -1.377 7.795 1.00 0.00 H new ATOM 0 HD22 ASN A 96 92.302 -1.571 7.405 1.00 0.00 H new ATOM 1416 N CYS A 97 93.786 -6.390 5.704 1.00 0.00 N ATOM 1417 CA CYS A 97 94.626 -7.580 5.732 1.00 0.00 C ATOM 1418 C CYS A 97 95.895 -7.362 6.506 1.00 0.00 C ATOM 1419 O CYS A 97 96.598 -6.366 6.339 1.00 0.00 O ATOM 1420 CB CYS A 97 94.938 -8.037 4.302 1.00 0.00 C ATOM 1421 SG CYS A 97 93.469 -8.841 3.603 1.00 0.00 S ATOM 0 H CYS A 97 93.930 -5.785 4.896 1.00 0.00 H new ATOM 0 HA CYS A 97 94.070 -8.363 6.247 1.00 0.00 H new ATOM 0 HB2 CYS A 97 95.227 -7.183 3.689 1.00 0.00 H new ATOM 0 HB3 CYS A 97 95.781 -8.729 4.303 1.00 0.00 H new ATOM 1426 N THR A 98 96.178 -8.328 7.372 1.00 0.00 N ATOM 1427 CA THR A 98 97.357 -8.281 8.202 1.00 0.00 C ATOM 1428 C THR A 98 98.596 -8.188 7.339 1.00 0.00 C ATOM 1429 O THR A 98 99.498 -7.395 7.602 1.00 0.00 O ATOM 1430 CB THR A 98 97.410 -9.528 9.085 1.00 0.00 C ATOM 1431 OG1 THR A 98 96.307 -9.530 9.982 1.00 0.00 O ATOM 1432 CG2 THR A 98 98.707 -9.521 9.866 1.00 0.00 C ATOM 0 H THR A 98 95.597 -9.155 7.512 1.00 0.00 H new ATOM 0 HA THR A 98 97.316 -7.398 8.840 1.00 0.00 H new ATOM 0 HB THR A 98 97.360 -10.422 8.463 1.00 0.00 H new ATOM 0 HG1 THR A 98 96.420 -10.250 10.637 1.00 0.00 H new ATOM 0 HG21 THR A 98 98.755 -10.407 10.499 1.00 0.00 H new ATOM 0 HG22 THR A 98 99.549 -9.524 9.173 1.00 0.00 H new ATOM 0 HG23 THR A 98 98.752 -8.627 10.488 1.00 0.00 H new ATOM 1440 N ASP A 99 98.621 -9.011 6.323 1.00 0.00 N ATOM 1441 CA ASP A 99 99.739 -9.060 5.392 1.00 0.00 C ATOM 1442 C ASP A 99 100.944 -9.760 6.018 1.00 0.00 C ATOM 1443 O ASP A 99 102.052 -9.708 5.483 1.00 0.00 O ATOM 1444 CB ASP A 99 100.118 -7.645 4.942 1.00 0.00 C ATOM 1445 CG ASP A 99 98.856 -6.810 4.745 1.00 0.00 C ATOM 1446 OD1 ASP A 99 97.844 -7.379 4.368 1.00 0.00 O ATOM 1447 OD2 ASP A 99 98.916 -5.613 4.978 1.00 0.00 O1- ATOM 0 H ASP A 99 97.872 -9.669 6.110 1.00 0.00 H new ATOM 0 HA ASP A 99 99.430 -9.636 4.520 1.00 0.00 H new ATOM 0 HB2 ASP A 99 100.762 -7.177 5.686 1.00 0.00 H new ATOM 0 HB3 ASP A 99 100.685 -7.689 4.012 1.00 0.00 H new ATOM 1452 N HIS A 100 100.711 -10.436 7.138 1.00 0.00 N ATOM 1453 CA HIS A 100 101.772 -11.172 7.817 1.00 0.00 C ATOM 1454 C HIS A 100 102.283 -12.310 6.930 1.00 0.00 C ATOM 1455 O HIS A 100 101.506 -12.966 6.234 1.00 0.00 O ATOM 1456 CB HIS A 100 101.253 -11.755 9.141 1.00 0.00 C ATOM 1457 CG HIS A 100 99.834 -12.252 8.972 1.00 0.00 C ATOM 1458 ND1 HIS A 100 99.048 -12.601 10.059 1.00 0.00 N ATOM 1459 CD2 HIS A 100 99.039 -12.449 7.863 1.00 0.00 C ATOM 1460 CE1 HIS A 100 97.845 -12.984 9.590 1.00 0.00 C ATOM 1461 NE2 HIS A 100 97.787 -12.910 8.259 1.00 0.00 N ATOM 0 H HIS A 100 99.800 -10.490 7.594 1.00 0.00 H new ATOM 0 HA HIS A 100 102.589 -10.481 8.022 1.00 0.00 H new ATOM 0 HB2 HIS A 100 101.897 -12.573 9.464 1.00 0.00 H new ATOM 0 HB3 HIS A 100 101.289 -10.994 9.921 1.00 0.00 H new ATOM 0 HD1 HIS A 100 99.330 -12.573 11.039 1.00 0.00 H new ATOM 0 HD2 HIS A 100 99.342 -12.272 6.842 1.00 0.00 H new ATOM 0 HE1 HIS A 100 97.027 -13.311 10.215 1.00 0.00 H new ATOM 1469 N VAL A 101 103.592 -12.540 6.966 1.00 0.00 N ATOM 1470 CA VAL A 101 104.199 -13.602 6.169 1.00 0.00 C ATOM 1471 C VAL A 101 103.484 -14.930 6.408 1.00 0.00 C ATOM 1472 O VAL A 101 103.013 -15.199 7.513 1.00 0.00 O ATOM 1473 CB VAL A 101 105.679 -13.745 6.535 1.00 0.00 C ATOM 1474 CG1 VAL A 101 105.812 -14.003 8.038 1.00 0.00 C ATOM 1475 CG2 VAL A 101 106.283 -14.920 5.762 1.00 0.00 C ATOM 0 H VAL A 101 104.250 -12.008 7.535 1.00 0.00 H new ATOM 0 HA VAL A 101 104.107 -13.338 5.115 1.00 0.00 H new ATOM 0 HB VAL A 101 106.207 -12.827 6.276 1.00 0.00 H new ATOM 0 HG11 VAL A 101 106.866 -14.105 8.298 1.00 0.00 H new ATOM 0 HG12 VAL A 101 105.381 -13.168 8.590 1.00 0.00 H new ATOM 0 HG13 VAL A 101 105.284 -14.921 8.298 1.00 0.00 H new ATOM 0 HG21 VAL A 101 107.337 -15.023 6.021 1.00 0.00 H new ATOM 0 HG22 VAL A 101 105.754 -15.837 6.022 1.00 0.00 H new ATOM 0 HG23 VAL A 101 106.189 -14.738 4.691 1.00 0.00 H new