USER MOD reduce.3.24.130724 H: found=0, std=0, add=500, rem=0, adj=16 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 86 ASN : amide:sc= -3.31! C(o=-9.8!,f=-9.6!) USER MOD Set 1.2: A 100 HIS : no HE2:sc= -6.51! C(o=-9.8!,f=-9.2!) USER MOD Set 2.1: A 70 HIS : no HE2:sc= -5.3 K(o=-7,f=-9.1!) USER MOD Set 2.2: A 71 GLN : amide:sc= -1.73 K(o=-7,f=-8.8!) USER MOD Single : A 10 MET CE :methyl -148:sc= -0.644 (180deg=-2.2!) USER MOD Single : A 12 LYS NZ :NH3+ -162:sc= -0.0465 (180deg=-0.565) USER MOD Single : A 29 LYS NZ :NH3+ 165:sc= -3.79! (180deg=-4.25!) USER MOD Single : A 30 THR OG1 : rot 120:sc= 0.879 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 33 ASN : amide:sc= -0.025 K(o=-0.025,f=-1.4!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot 17:sc= 0.42 USER MOD Single : A 53 MET CE :methyl -112:sc= -0.201 (180deg=-0.642) USER MOD Single : A 56 HIS : no HD1:sc= -4.86 K(o=-4.9,f=-3.8!) USER MOD Single : A 58 ASN : amide:sc= -2.43! C(o=-2.4!,f=-2.6!) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 TYR OH : rot 180:sc= -0.119 USER MOD Single : A 80 THR OG1 : rot 180:sc= 0 USER MOD Single : A 82 LYS NZ :NH3+ -119:sc= -1.59 (180deg=-2.26) USER MOD Single : A 85 CYS SG : rot 30:sc= -1.26! USER MOD Single : A 87 THR OG1 : rot 6:sc= 1.22 USER MOD Single : A 94 LYS NZ :NH3+ -161:sc= -0.0323 (180deg=-0.393) USER MOD Single : A 96 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 98 THR OG1 : rot -160:sc= -0.492 USER MOD ----------------------------------------------------------------- ATOM 117 N MET A 10 60.700 5.426 4.014 1.00 0.00 N ATOM 118 CA MET A 10 61.201 6.312 5.062 1.00 0.00 C ATOM 119 C MET A 10 61.393 7.717 4.495 1.00 0.00 C ATOM 120 O MET A 10 60.975 8.702 5.101 1.00 0.00 O ATOM 121 CB MET A 10 62.538 5.784 5.591 1.00 0.00 C ATOM 122 CG MET A 10 62.304 4.465 6.332 1.00 0.00 C ATOM 123 SD MET A 10 63.891 3.680 6.700 1.00 0.00 S ATOM 124 CE MET A 10 64.200 2.950 5.063 1.00 0.00 C ATOM 0 HA MET A 10 60.480 6.346 5.879 1.00 0.00 H new ATOM 0 HB2 MET A 10 63.234 5.632 4.766 1.00 0.00 H new ATOM 0 HB3 MET A 10 62.991 6.515 6.260 1.00 0.00 H new ATOM 0 HG2 MET A 10 61.756 4.649 7.256 1.00 0.00 H new ATOM 0 HG3 MET A 10 61.691 3.800 5.724 1.00 0.00 H new ATOM 0 HE1 MET A 10 64.753 2.018 5.179 1.00 0.00 H new ATOM 0 HE2 MET A 10 63.249 2.749 4.569 1.00 0.00 H new ATOM 0 HE3 MET A 10 64.783 3.645 4.459 1.00 0.00 H new ATOM 134 N VAL A 11 62.023 7.801 3.317 1.00 0.00 N ATOM 135 CA VAL A 11 62.254 9.094 2.664 1.00 0.00 C ATOM 136 C VAL A 11 61.812 9.034 1.216 1.00 0.00 C ATOM 137 O VAL A 11 62.318 8.233 0.436 1.00 0.00 O ATOM 138 CB VAL A 11 63.735 9.451 2.737 1.00 0.00 C ATOM 139 CG1 VAL A 11 63.916 10.958 2.534 1.00 0.00 C ATOM 140 CG2 VAL A 11 64.257 9.047 4.111 1.00 0.00 C ATOM 0 H VAL A 11 62.379 6.996 2.801 1.00 0.00 H new ATOM 0 HA VAL A 11 61.673 9.859 3.179 1.00 0.00 H new ATOM 0 HB VAL A 11 64.287 8.926 1.957 1.00 0.00 H new ATOM 0 HG11 VAL A 11 64.976 11.208 2.587 1.00 0.00 H new ATOM 0 HG12 VAL A 11 63.525 11.243 1.558 1.00 0.00 H new ATOM 0 HG13 VAL A 11 63.377 11.497 3.313 1.00 0.00 H new ATOM 0 HG21 VAL A 11 65.316 9.294 4.185 1.00 0.00 H new ATOM 0 HG22 VAL A 11 63.705 9.584 4.882 1.00 0.00 H new ATOM 0 HG23 VAL A 11 64.124 7.974 4.250 1.00 0.00 H new ATOM 150 N LYS A 12 60.865 9.892 0.863 1.00 0.00 N ATOM 151 CA LYS A 12 60.341 9.932 -0.496 1.00 0.00 C ATOM 152 C LYS A 12 61.119 10.906 -1.366 1.00 0.00 C ATOM 153 O LYS A 12 61.046 12.123 -1.196 1.00 0.00 O ATOM 154 CB LYS A 12 58.858 10.327 -0.477 1.00 0.00 C ATOM 155 CG LYS A 12 58.023 9.200 0.142 1.00 0.00 C ATOM 156 CD LYS A 12 56.544 9.610 0.200 1.00 0.00 C ATOM 157 CE LYS A 12 55.732 8.506 0.880 1.00 0.00 C ATOM 158 NZ LYS A 12 55.852 7.246 0.091 1.00 0.00 N1+ ATOM 0 H LYS A 12 60.444 10.570 1.498 1.00 0.00 H new ATOM 0 HA LYS A 12 60.450 8.935 -0.923 1.00 0.00 H new ATOM 0 HB2 LYS A 12 58.725 11.245 0.095 1.00 0.00 H new ATOM 0 HB3 LYS A 12 58.514 10.530 -1.491 1.00 0.00 H new ATOM 0 HG2 LYS A 12 58.133 8.290 -0.447 1.00 0.00 H new ATOM 0 HG3 LYS A 12 58.386 8.977 1.145 1.00 0.00 H new ATOM 0 HD2 LYS A 12 56.437 10.545 0.749 1.00 0.00 H new ATOM 0 HD3 LYS A 12 56.165 9.786 -0.807 1.00 0.00 H new ATOM 0 HE2 LYS A 12 56.093 8.347 1.896 1.00 0.00 H new ATOM 0 HE3 LYS A 12 54.686 8.803 0.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 55.086 6.595 0.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 55.784 7.464 -0.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 56.770 6.799 0.288 1.00 0.00 H new ATOM 400 N LYS A 29 71.075 5.075 -3.111 1.00 0.00 N ATOM 401 CA LYS A 29 72.200 5.145 -2.190 1.00 0.00 C ATOM 402 C LYS A 29 72.249 3.906 -1.319 1.00 0.00 C ATOM 403 O LYS A 29 71.609 3.833 -0.269 1.00 0.00 O ATOM 404 CB LYS A 29 72.111 6.406 -1.322 1.00 0.00 C ATOM 405 CG LYS A 29 73.122 6.345 -0.177 1.00 0.00 C ATOM 406 CD LYS A 29 73.221 7.709 0.498 1.00 0.00 C ATOM 407 CE LYS A 29 74.268 7.636 1.609 1.00 0.00 C ATOM 408 NZ LYS A 29 74.441 8.987 2.217 1.00 0.00 N1+ ATOM 0 HA LYS A 29 73.119 5.195 -2.775 1.00 0.00 H new ATOM 0 HB2 LYS A 29 72.299 7.289 -1.933 1.00 0.00 H new ATOM 0 HB3 LYS A 29 71.103 6.506 -0.919 1.00 0.00 H new ATOM 0 HG2 LYS A 29 72.818 5.591 0.549 1.00 0.00 H new ATOM 0 HG3 LYS A 29 74.099 6.046 -0.558 1.00 0.00 H new ATOM 0 HD2 LYS A 29 73.497 8.471 -0.231 1.00 0.00 H new ATOM 0 HD3 LYS A 29 72.254 7.997 0.910 1.00 0.00 H new ATOM 0 HE2 LYS A 29 73.957 6.920 2.370 1.00 0.00 H new ATOM 0 HE3 LYS A 29 75.217 7.282 1.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 74.948 8.899 3.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 74.988 9.591 1.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 73.508 9.415 2.384 1.00 0.00 H new ATOM 422 N THR A 30 73.032 2.936 -1.750 1.00 0.00 N ATOM 423 CA THR A 30 73.189 1.708 -0.983 1.00 0.00 C ATOM 424 C THR A 30 74.655 1.300 -0.954 1.00 0.00 C ATOM 425 O THR A 30 75.438 1.671 -1.821 1.00 0.00 O ATOM 426 CB THR A 30 72.351 0.603 -1.590 1.00 0.00 C ATOM 427 OG1 THR A 30 71.066 1.106 -1.912 1.00 0.00 O ATOM 428 CG2 THR A 30 72.224 -0.556 -0.594 1.00 0.00 C ATOM 0 H THR A 30 73.566 2.970 -2.618 1.00 0.00 H new ATOM 0 HA THR A 30 72.850 1.882 0.038 1.00 0.00 H new ATOM 0 HB THR A 30 72.832 0.240 -2.498 1.00 0.00 H new ATOM 0 HG1 THR A 30 70.909 1.010 -2.874 1.00 0.00 H new ATOM 0 HG21 THR A 30 71.620 -1.350 -1.034 1.00 0.00 H new ATOM 0 HG22 THR A 30 73.215 -0.943 -0.358 1.00 0.00 H new ATOM 0 HG23 THR A 30 71.746 -0.201 0.319 1.00 0.00 H new ATOM 436 N CYS A 31 75.018 0.545 0.055 1.00 0.00 N ATOM 437 CA CYS A 31 76.398 0.109 0.223 1.00 0.00 C ATOM 438 C CYS A 31 76.891 -0.696 -0.970 1.00 0.00 C ATOM 439 O CYS A 31 78.033 -1.159 -0.977 1.00 0.00 O ATOM 440 CB CYS A 31 76.528 -0.701 1.514 1.00 0.00 C ATOM 441 SG CYS A 31 78.241 -0.586 2.093 1.00 0.00 S ATOM 0 H CYS A 31 74.380 0.215 0.779 1.00 0.00 H new ATOM 0 HA CYS A 31 77.027 0.997 0.288 1.00 0.00 H new ATOM 0 HB2 CYS A 31 75.845 -0.318 2.272 1.00 0.00 H new ATOM 0 HB3 CYS A 31 76.257 -1.742 1.337 1.00 0.00 H new ATOM 446 N GLN A 32 76.041 -0.859 -1.971 1.00 0.00 N ATOM 447 CA GLN A 32 76.411 -1.606 -3.168 1.00 0.00 C ATOM 448 C GLN A 32 76.698 -0.653 -4.331 1.00 0.00 C ATOM 449 O GLN A 32 77.669 -0.830 -5.067 1.00 0.00 O ATOM 450 CB GLN A 32 75.279 -2.564 -3.548 1.00 0.00 C ATOM 451 CG GLN A 32 73.949 -1.816 -3.462 1.00 0.00 C ATOM 452 CD GLN A 32 72.792 -2.706 -3.895 1.00 0.00 C ATOM 453 OE1 GLN A 32 72.816 -3.913 -3.677 1.00 0.00 O ATOM 454 NE2 GLN A 32 71.763 -2.166 -4.497 1.00 0.00 N ATOM 0 H GLN A 32 75.092 -0.486 -1.981 1.00 0.00 H new ATOM 0 HA GLN A 32 77.315 -2.177 -2.958 1.00 0.00 H new ATOM 0 HB2 GLN A 32 75.432 -2.947 -4.557 1.00 0.00 H new ATOM 0 HB3 GLN A 32 75.272 -3.424 -2.878 1.00 0.00 H new ATOM 0 HG2 GLN A 32 73.786 -1.473 -2.440 1.00 0.00 H new ATOM 0 HG3 GLN A 32 73.986 -0.928 -4.094 1.00 0.00 H new ATOM 0 HE21 GLN A 32 71.746 -1.162 -4.677 1.00 0.00 H new ATOM 0 HE22 GLN A 32 70.978 -2.749 -4.786 1.00 0.00 H new ATOM 463 N ASN A 33 75.834 0.358 -4.499 1.00 0.00 N ATOM 464 CA ASN A 33 75.977 1.326 -5.583 1.00 0.00 C ATOM 465 C ASN A 33 76.339 2.706 -5.047 1.00 0.00 C ATOM 466 O ASN A 33 76.611 3.625 -5.819 1.00 0.00 O ATOM 467 CB ASN A 33 74.664 1.419 -6.361 1.00 0.00 C ATOM 468 CG ASN A 33 74.398 0.109 -7.095 1.00 0.00 C ATOM 469 OD1 ASN A 33 75.329 -0.652 -7.366 1.00 0.00 O ATOM 470 ND2 ASN A 33 73.178 -0.202 -7.432 1.00 0.00 N ATOM 0 H ASN A 33 75.029 0.522 -3.894 1.00 0.00 H new ATOM 0 HA ASN A 33 76.781 0.987 -6.237 1.00 0.00 H new ATOM 0 HB2 ASN A 33 73.842 1.636 -5.679 1.00 0.00 H new ATOM 0 HB3 ASN A 33 74.712 2.242 -7.074 1.00 0.00 H new ATOM 0 HD21 ASN A 33 72.991 -1.077 -7.921 1.00 0.00 H new ATOM 0 HD22 ASN A 33 72.410 0.430 -7.206 1.00 0.00 H new ATOM 477 N TYR A 34 76.326 2.869 -3.727 1.00 0.00 N ATOM 478 CA TYR A 34 76.637 4.160 -3.136 1.00 0.00 C ATOM 479 C TYR A 34 77.921 4.718 -3.749 1.00 0.00 C ATOM 480 O TYR A 34 77.972 5.883 -4.142 1.00 0.00 O ATOM 481 CB TYR A 34 76.811 4.016 -1.617 1.00 0.00 C ATOM 482 CG TYR A 34 77.341 5.304 -1.025 1.00 0.00 C ATOM 483 CD1 TYR A 34 76.705 6.524 -1.305 1.00 0.00 C ATOM 484 CD2 TYR A 34 78.462 5.282 -0.188 1.00 0.00 C ATOM 485 CE1 TYR A 34 77.189 7.710 -0.754 1.00 0.00 C ATOM 486 CE2 TYR A 34 78.946 6.472 0.365 1.00 0.00 C ATOM 487 CZ TYR A 34 78.310 7.685 0.082 1.00 0.00 C ATOM 488 OH TYR A 34 78.788 8.859 0.626 1.00 0.00 O ATOM 0 H TYR A 34 76.106 2.132 -3.057 1.00 0.00 H new ATOM 0 HA TYR A 34 75.814 4.846 -3.338 1.00 0.00 H new ATOM 0 HB2 TYR A 34 75.856 3.762 -1.157 1.00 0.00 H new ATOM 0 HB3 TYR A 34 77.497 3.198 -1.399 1.00 0.00 H new ATOM 0 HD1 TYR A 34 75.838 6.544 -1.949 1.00 0.00 H new ATOM 0 HD2 TYR A 34 78.954 4.346 0.031 1.00 0.00 H new ATOM 0 HE1 TYR A 34 76.699 8.647 -0.973 1.00 0.00 H new ATOM 0 HE2 TYR A 34 79.811 6.454 1.011 1.00 0.00 H new ATOM 0 HH TYR A 34 79.571 8.666 1.183 1.00 0.00 H new ATOM 498 N ASP A 35 78.950 3.880 -3.835 1.00 0.00 N ATOM 499 CA ASP A 35 80.230 4.301 -4.410 1.00 0.00 C ATOM 500 C ASP A 35 80.366 3.789 -5.843 1.00 0.00 C ATOM 501 O ASP A 35 81.331 4.110 -6.539 1.00 0.00 O ATOM 502 CB ASP A 35 81.379 3.738 -3.576 1.00 0.00 C ATOM 503 CG ASP A 35 82.693 4.419 -3.961 1.00 0.00 C ATOM 504 OD1 ASP A 35 82.697 5.148 -4.936 1.00 0.00 O ATOM 505 OD2 ASP A 35 83.672 4.209 -3.264 1.00 0.00 O1- ATOM 0 H ASP A 35 78.927 2.911 -3.517 1.00 0.00 H new ATOM 0 HA ASP A 35 80.266 5.390 -4.411 1.00 0.00 H new ATOM 0 HB2 ASP A 35 81.178 3.892 -2.516 1.00 0.00 H new ATOM 0 HB3 ASP A 35 81.459 2.662 -3.733 1.00 0.00 H new ATOM 510 N LEU A 36 79.396 2.989 -6.274 1.00 0.00 N ATOM 511 CA LEU A 36 79.411 2.420 -7.627 1.00 0.00 C ATOM 512 C LEU A 36 78.169 2.846 -8.402 1.00 0.00 C ATOM 513 O LEU A 36 77.052 2.718 -7.909 1.00 0.00 O ATOM 514 CB LEU A 36 79.479 0.891 -7.558 1.00 0.00 C ATOM 515 CG LEU A 36 80.633 0.453 -6.647 1.00 0.00 C ATOM 516 CD1 LEU A 36 80.597 -1.070 -6.494 1.00 0.00 C ATOM 517 CD2 LEU A 36 81.975 0.867 -7.262 1.00 0.00 C ATOM 0 H LEU A 36 78.590 2.718 -5.712 1.00 0.00 H new ATOM 0 HA LEU A 36 80.294 2.794 -8.146 1.00 0.00 H new ATOM 0 HB2 LEU A 36 78.537 0.494 -7.180 1.00 0.00 H new ATOM 0 HB3 LEU A 36 79.619 0.480 -8.558 1.00 0.00 H new ATOM 0 HG LEU A 36 80.525 0.931 -5.673 1.00 0.00 H new ATOM 0 HD11 LEU A 36 81.414 -1.390 -5.848 1.00 0.00 H new ATOM 0 HD12 LEU A 36 79.646 -1.369 -6.052 1.00 0.00 H new ATOM 0 HD13 LEU A 36 80.705 -1.537 -7.473 1.00 0.00 H new ATOM 0 HD21 LEU A 36 82.788 0.552 -6.608 1.00 0.00 H new ATOM 0 HD22 LEU A 36 82.090 0.394 -8.237 1.00 0.00 H new ATOM 0 HD23 LEU A 36 82.003 1.950 -7.379 1.00 0.00 H new ATOM 650 N CYS A 47 61.776 5.218 -2.492 1.00 0.00 N ATOM 651 CA CYS A 47 61.697 5.401 -1.035 1.00 0.00 C ATOM 652 C CYS A 47 62.920 4.773 -0.380 1.00 0.00 C ATOM 653 O CYS A 47 62.997 3.555 -0.237 1.00 0.00 O ATOM 654 CB CYS A 47 60.401 4.763 -0.487 1.00 0.00 C ATOM 655 SG CYS A 47 59.220 4.504 -1.839 1.00 0.00 S ATOM 0 HA CYS A 47 61.677 6.466 -0.804 1.00 0.00 H new ATOM 0 HB2 CYS A 47 60.629 3.812 -0.005 1.00 0.00 H new ATOM 0 HB3 CYS A 47 59.961 5.408 0.273 1.00 0.00 H new ATOM 0 HG CYS A 47 59.844 4.567 -2.978 1.00 0.00 H new ATOM 660 N LEU A 48 63.884 5.611 0.003 1.00 0.00 N ATOM 661 CA LEU A 48 65.119 5.131 0.627 1.00 0.00 C ATOM 662 C LEU A 48 65.262 5.737 2.014 1.00 0.00 C ATOM 663 O LEU A 48 64.346 6.394 2.501 1.00 0.00 O ATOM 664 CB LEU A 48 66.329 5.533 -0.229 1.00 0.00 C ATOM 665 CG LEU A 48 65.984 5.423 -1.717 1.00 0.00 C ATOM 666 CD1 LEU A 48 67.143 5.988 -2.533 1.00 0.00 C ATOM 667 CD2 LEU A 48 65.769 3.956 -2.100 1.00 0.00 C ATOM 0 H LEU A 48 63.834 6.624 -0.107 1.00 0.00 H new ATOM 0 HA LEU A 48 65.076 4.045 0.705 1.00 0.00 H new ATOM 0 HB2 LEU A 48 66.628 6.554 0.008 1.00 0.00 H new ATOM 0 HB3 LEU A 48 67.178 4.890 0.003 1.00 0.00 H new ATOM 0 HG LEU A 48 65.070 5.981 -1.919 1.00 0.00 H new ATOM 0 HD11 LEU A 48 66.910 5.915 -3.595 1.00 0.00 H new ATOM 0 HD12 LEU A 48 67.300 7.033 -2.267 1.00 0.00 H new ATOM 0 HD13 LEU A 48 68.049 5.420 -2.321 1.00 0.00 H new ATOM 0 HD21 LEU A 48 65.524 3.889 -3.160 1.00 0.00 H new ATOM 0 HD22 LEU A 48 66.680 3.391 -1.901 1.00 0.00 H new ATOM 0 HD23 LEU A 48 64.950 3.543 -1.512 1.00 0.00 H new ATOM 679 N CYS A 49 66.409 5.516 2.651 1.00 0.00 N ATOM 680 CA CYS A 49 66.639 6.059 3.988 1.00 0.00 C ATOM 681 C CYS A 49 67.287 7.451 3.903 1.00 0.00 C ATOM 682 O CYS A 49 67.677 7.890 2.821 1.00 0.00 O ATOM 683 CB CYS A 49 67.532 5.093 4.795 1.00 0.00 C ATOM 684 SG CYS A 49 66.720 4.674 6.360 1.00 0.00 S ATOM 0 H CYS A 49 67.184 4.973 2.270 1.00 0.00 H new ATOM 0 HA CYS A 49 65.681 6.164 4.497 1.00 0.00 H new ATOM 0 HB2 CYS A 49 67.719 4.188 4.218 1.00 0.00 H new ATOM 0 HB3 CYS A 49 68.501 5.554 4.989 1.00 0.00 H new ATOM 689 N PRO A 50 67.408 8.148 5.016 1.00 0.00 N ATOM 690 CA PRO A 50 68.020 9.511 5.042 1.00 0.00 C ATOM 691 C PRO A 50 69.483 9.511 4.582 1.00 0.00 C ATOM 692 O PRO A 50 70.039 8.464 4.252 1.00 0.00 O ATOM 693 CB PRO A 50 67.908 9.949 6.520 1.00 0.00 C ATOM 694 CG PRO A 50 66.881 9.048 7.126 1.00 0.00 C ATOM 695 CD PRO A 50 66.983 7.731 6.366 1.00 0.00 C ATOM 0 HA PRO A 50 67.512 10.187 4.355 1.00 0.00 H new ATOM 0 HB2 PRO A 50 68.866 9.853 7.032 1.00 0.00 H new ATOM 0 HB3 PRO A 50 67.609 10.994 6.598 1.00 0.00 H new ATOM 0 HG2 PRO A 50 67.069 8.901 8.190 1.00 0.00 H new ATOM 0 HG3 PRO A 50 65.883 9.476 7.035 1.00 0.00 H new ATOM 0 HD2 PRO A 50 67.706 7.057 6.825 1.00 0.00 H new ATOM 0 HD3 PRO A 50 66.028 7.206 6.342 1.00 0.00 H new ATOM 703 N PRO A 51 70.115 10.661 4.571 1.00 0.00 N ATOM 704 CA PRO A 51 71.547 10.799 4.164 1.00 0.00 C ATOM 705 C PRO A 51 72.495 10.210 5.212 1.00 0.00 C ATOM 706 O PRO A 51 72.184 10.195 6.403 1.00 0.00 O ATOM 707 CB PRO A 51 71.757 12.328 4.025 1.00 0.00 C ATOM 708 CG PRO A 51 70.389 12.934 4.107 1.00 0.00 C ATOM 709 CD PRO A 51 69.550 11.971 4.937 1.00 0.00 C ATOM 0 HA PRO A 51 71.763 10.258 3.243 1.00 0.00 H new ATOM 0 HB2 PRO A 51 72.402 12.708 4.817 1.00 0.00 H new ATOM 0 HB3 PRO A 51 72.238 12.573 3.078 1.00 0.00 H new ATOM 0 HG2 PRO A 51 70.426 13.919 4.572 1.00 0.00 H new ATOM 0 HG3 PRO A 51 69.961 13.067 3.113 1.00 0.00 H new ATOM 0 HD2 PRO A 51 69.642 12.169 6.005 1.00 0.00 H new ATOM 0 HD3 PRO A 51 68.490 12.039 4.690 1.00 0.00 H new ATOM 717 N GLY A 52 73.654 9.743 4.760 1.00 0.00 N ATOM 718 CA GLY A 52 74.645 9.174 5.668 1.00 0.00 C ATOM 719 C GLY A 52 74.288 7.740 6.038 1.00 0.00 C ATOM 720 O GLY A 52 75.071 7.045 6.674 1.00 0.00 O ATOM 0 H GLY A 52 73.930 9.747 3.778 1.00 0.00 H new ATOM 0 HA2 GLY A 52 75.629 9.198 5.199 1.00 0.00 H new ATOM 0 HA3 GLY A 52 74.707 9.781 6.571 1.00 0.00 H new ATOM 724 N MET A 53 73.088 7.322 5.662 1.00 0.00 N ATOM 725 CA MET A 53 72.622 5.966 5.964 1.00 0.00 C ATOM 726 C MET A 53 72.389 5.192 4.677 1.00 0.00 C ATOM 727 O MET A 53 72.097 5.772 3.631 1.00 0.00 O ATOM 728 CB MET A 53 71.333 6.023 6.780 1.00 0.00 C ATOM 729 CG MET A 53 71.564 6.827 8.073 1.00 0.00 C ATOM 730 SD MET A 53 70.564 6.126 9.409 1.00 0.00 S ATOM 731 CE MET A 53 71.719 4.810 9.878 1.00 0.00 C ATOM 0 H MET A 53 72.418 7.895 5.149 1.00 0.00 H new ATOM 0 HA MET A 53 73.388 5.455 6.548 1.00 0.00 H new ATOM 0 HB2 MET A 53 70.540 6.485 6.191 1.00 0.00 H new ATOM 0 HB3 MET A 53 71.002 5.013 7.024 1.00 0.00 H new ATOM 0 HG2 MET A 53 72.619 6.804 8.344 1.00 0.00 H new ATOM 0 HG3 MET A 53 71.298 7.872 7.916 1.00 0.00 H new ATOM 0 HE1 MET A 53 71.289 3.841 9.624 1.00 0.00 H new ATOM 0 HE2 MET A 53 72.658 4.942 9.341 1.00 0.00 H new ATOM 0 HE3 MET A 53 71.905 4.855 10.951 1.00 0.00 H new ATOM 741 N VAL A 54 72.529 3.869 4.759 1.00 0.00 N ATOM 742 CA VAL A 54 72.335 3.003 3.596 1.00 0.00 C ATOM 743 C VAL A 54 71.427 1.833 3.955 1.00 0.00 C ATOM 744 O VAL A 54 71.526 1.265 5.046 1.00 0.00 O ATOM 745 CB VAL A 54 73.685 2.473 3.112 1.00 0.00 C ATOM 746 CG1 VAL A 54 74.564 3.641 2.676 1.00 0.00 C ATOM 747 CG2 VAL A 54 74.383 1.722 4.244 1.00 0.00 C ATOM 0 H VAL A 54 72.775 3.374 5.616 1.00 0.00 H new ATOM 0 HA VAL A 54 71.868 3.585 2.801 1.00 0.00 H new ATOM 0 HB VAL A 54 73.521 1.798 2.272 1.00 0.00 H new ATOM 0 HG11 VAL A 54 75.526 3.263 2.331 1.00 0.00 H new ATOM 0 HG12 VAL A 54 74.075 4.182 1.866 1.00 0.00 H new ATOM 0 HG13 VAL A 54 74.720 4.314 3.519 1.00 0.00 H new ATOM 0 HG21 VAL A 54 75.344 1.347 3.893 1.00 0.00 H new ATOM 0 HG22 VAL A 54 74.542 2.397 5.085 1.00 0.00 H new ATOM 0 HG23 VAL A 54 73.761 0.885 4.563 1.00 0.00 H new ATOM 757 N ARG A 55 70.535 1.487 3.038 1.00 0.00 N ATOM 758 CA ARG A 55 69.603 0.391 3.267 1.00 0.00 C ATOM 759 C ARG A 55 70.324 -0.954 3.173 1.00 0.00 C ATOM 760 O ARG A 55 70.995 -1.251 2.192 1.00 0.00 O ATOM 761 CB ARG A 55 68.464 0.459 2.242 1.00 0.00 C ATOM 762 CG ARG A 55 69.048 0.420 0.829 1.00 0.00 C ATOM 763 CD ARG A 55 67.959 0.738 -0.195 1.00 0.00 C ATOM 764 NE ARG A 55 68.516 0.665 -1.544 1.00 0.00 N ATOM 765 CZ ARG A 55 67.749 0.827 -2.617 1.00 0.00 C ATOM 766 NH1 ARG A 55 66.474 1.058 -2.479 1.00 0.00 N ATOM 767 NH2 ARG A 55 68.275 0.753 -3.810 1.00 0.00 N1+ ATOM 0 H ARG A 55 70.436 1.946 2.133 1.00 0.00 H new ATOM 0 HA ARG A 55 69.186 0.485 4.270 1.00 0.00 H new ATOM 0 HB2 ARG A 55 67.779 -0.376 2.387 1.00 0.00 H new ATOM 0 HB3 ARG A 55 67.887 1.373 2.384 1.00 0.00 H new ATOM 0 HG2 ARG A 55 69.861 1.140 0.743 1.00 0.00 H new ATOM 0 HG3 ARG A 55 69.471 -0.564 0.628 1.00 0.00 H new ATOM 0 HD2 ARG A 55 67.134 0.033 -0.093 1.00 0.00 H new ATOM 0 HD3 ARG A 55 67.553 1.733 -0.012 1.00 0.00 H new ATOM 0 HE ARG A 55 69.513 0.486 -1.664 1.00 0.00 H new ATOM 0 HH11 ARG A 55 66.064 1.115 -1.547 1.00 0.00 H new ATOM 0 HH12 ARG A 55 65.886 1.182 -3.303 1.00 0.00 H new ATOM 0 HH21 ARG A 55 69.273 0.571 -3.917 1.00 0.00 H new ATOM 0 HH22 ARG A 55 67.688 0.877 -4.635 1.00 0.00 H new ATOM 781 N HIS A 56 70.179 -1.763 4.213 1.00 0.00 N ATOM 782 CA HIS A 56 70.811 -3.079 4.267 1.00 0.00 C ATOM 783 C HIS A 56 69.797 -4.126 4.744 1.00 0.00 C ATOM 784 O HIS A 56 69.215 -3.994 5.808 1.00 0.00 O ATOM 785 CB HIS A 56 72.011 -3.009 5.224 1.00 0.00 C ATOM 786 CG HIS A 56 72.424 -4.391 5.643 1.00 0.00 C ATOM 787 ND1 HIS A 56 72.435 -5.453 4.759 1.00 0.00 N ATOM 788 CD2 HIS A 56 72.832 -4.900 6.848 1.00 0.00 C ATOM 789 CE1 HIS A 56 72.838 -6.538 5.440 1.00 0.00 C ATOM 790 NE2 HIS A 56 73.090 -6.257 6.717 1.00 0.00 N ATOM 0 H HIS A 56 69.626 -1.531 5.038 1.00 0.00 H new ATOM 0 HA HIS A 56 71.157 -3.371 3.275 1.00 0.00 H new ATOM 0 HB2 HIS A 56 72.845 -2.505 4.736 1.00 0.00 H new ATOM 0 HB3 HIS A 56 71.751 -2.418 6.102 1.00 0.00 H new ATOM 0 HD2 HIS A 56 72.937 -4.332 7.760 1.00 0.00 H new ATOM 0 HE1 HIS A 56 72.945 -7.520 5.004 1.00 0.00 H new ATOM 0 HE2 HIS A 56 73.405 -6.901 7.443 1.00 0.00 H new ATOM 798 N GLU A 57 69.575 -5.162 3.946 1.00 0.00 N ATOM 799 CA GLU A 57 68.616 -6.192 4.332 1.00 0.00 C ATOM 800 C GLU A 57 67.316 -5.564 4.825 1.00 0.00 C ATOM 801 O GLU A 57 66.631 -6.134 5.669 1.00 0.00 O ATOM 802 CB GLU A 57 69.212 -7.078 5.435 1.00 0.00 C ATOM 803 CG GLU A 57 70.163 -8.103 4.818 1.00 0.00 C ATOM 804 CD GLU A 57 70.930 -8.823 5.922 1.00 0.00 C ATOM 805 OE1 GLU A 57 70.673 -8.531 7.078 1.00 0.00 O ATOM 806 OE2 GLU A 57 71.762 -9.652 5.596 1.00 0.00 O1- ATOM 0 H GLU A 57 70.033 -5.312 3.047 1.00 0.00 H new ATOM 0 HA GLU A 57 68.398 -6.802 3.455 1.00 0.00 H new ATOM 0 HB2 GLU A 57 69.746 -6.463 6.160 1.00 0.00 H new ATOM 0 HB3 GLU A 57 68.414 -7.588 5.976 1.00 0.00 H new ATOM 0 HG2 GLU A 57 69.601 -8.823 4.223 1.00 0.00 H new ATOM 0 HG3 GLU A 57 70.860 -7.607 4.142 1.00 0.00 H new ATOM 813 N ASN A 58 66.969 -4.400 4.268 1.00 0.00 N ATOM 814 CA ASN A 58 65.729 -3.702 4.627 1.00 0.00 C ATOM 815 C ASN A 58 65.906 -2.855 5.887 1.00 0.00 C ATOM 816 O ASN A 58 64.924 -2.372 6.455 1.00 0.00 O ATOM 817 CB ASN A 58 64.585 -4.708 4.838 1.00 0.00 C ATOM 818 CG ASN A 58 64.689 -5.831 3.807 1.00 0.00 C ATOM 819 OD1 ASN A 58 64.587 -7.007 4.156 1.00 0.00 O ATOM 820 ND2 ASN A 58 64.903 -5.536 2.554 1.00 0.00 N ATOM 0 H ASN A 58 67.530 -3.919 3.565 1.00 0.00 H new ATOM 0 HA ASN A 58 65.479 -3.038 3.800 1.00 0.00 H new ATOM 0 HB2 ASN A 58 64.632 -5.121 5.846 1.00 0.00 H new ATOM 0 HB3 ASN A 58 63.623 -4.204 4.745 1.00 0.00 H new ATOM 0 HD21 ASN A 58 64.986 -6.281 1.862 1.00 0.00 H new ATOM 0 HD22 ASN A 58 64.987 -4.561 2.267 1.00 0.00 H new ATOM 827 N ARG A 59 67.157 -2.672 6.334 1.00 0.00 N ATOM 828 CA ARG A 59 67.447 -1.882 7.536 1.00 0.00 C ATOM 829 C ARG A 59 68.467 -0.792 7.191 1.00 0.00 C ATOM 830 O ARG A 59 69.308 -0.980 6.320 1.00 0.00 O ATOM 831 CB ARG A 59 67.990 -2.828 8.640 1.00 0.00 C ATOM 832 CG ARG A 59 69.535 -2.967 8.578 1.00 0.00 C ATOM 833 CD ARG A 59 69.952 -4.343 9.087 1.00 0.00 C ATOM 834 NE ARG A 59 69.505 -4.513 10.464 1.00 0.00 N ATOM 835 CZ ARG A 59 70.188 -3.989 11.475 1.00 0.00 C ATOM 836 NH1 ARG A 59 71.280 -3.314 11.243 1.00 0.00 N ATOM 837 NH2 ARG A 59 69.762 -4.140 12.699 1.00 0.00 N1+ ATOM 0 H ARG A 59 67.983 -3.061 5.880 1.00 0.00 H new ATOM 0 HA ARG A 59 66.542 -1.399 7.904 1.00 0.00 H new ATOM 0 HB2 ARG A 59 67.699 -2.447 9.619 1.00 0.00 H new ATOM 0 HB3 ARG A 59 67.533 -3.812 8.532 1.00 0.00 H new ATOM 0 HG2 ARG A 59 69.881 -2.828 7.554 1.00 0.00 H new ATOM 0 HG3 ARG A 59 70.004 -2.189 9.181 1.00 0.00 H new ATOM 0 HD2 ARG A 59 69.522 -5.121 8.456 1.00 0.00 H new ATOM 0 HD3 ARG A 59 71.035 -4.450 9.030 1.00 0.00 H new ATOM 0 HE ARG A 59 68.654 -5.043 10.654 1.00 0.00 H new ATOM 0 HH11 ARG A 59 71.609 -3.189 10.286 1.00 0.00 H new ATOM 0 HH12 ARG A 59 71.805 -2.911 12.019 1.00 0.00 H new ATOM 0 HH21 ARG A 59 68.904 -4.661 12.880 1.00 0.00 H new ATOM 0 HH22 ARG A 59 70.287 -3.737 13.475 1.00 0.00 H new ATOM 851 N CYS A 60 68.401 0.345 7.866 1.00 0.00 N ATOM 852 CA CYS A 60 69.341 1.435 7.586 1.00 0.00 C ATOM 853 C CYS A 60 70.490 1.416 8.576 1.00 0.00 C ATOM 854 O CYS A 60 70.283 1.297 9.782 1.00 0.00 O ATOM 855 CB CYS A 60 68.628 2.778 7.671 1.00 0.00 C ATOM 856 SG CYS A 60 67.141 2.729 6.650 1.00 0.00 S ATOM 0 H CYS A 60 67.721 0.542 8.601 1.00 0.00 H new ATOM 0 HA CYS A 60 69.735 1.294 6.579 1.00 0.00 H new ATOM 0 HB2 CYS A 60 68.366 2.999 8.706 1.00 0.00 H new ATOM 0 HB3 CYS A 60 69.289 3.576 7.333 1.00 0.00 H new ATOM 861 N VAL A 61 71.703 1.543 8.057 1.00 0.00 N ATOM 862 CA VAL A 61 72.886 1.553 8.906 1.00 0.00 C ATOM 863 C VAL A 61 73.889 2.573 8.399 1.00 0.00 C ATOM 864 O VAL A 61 73.873 2.954 7.233 1.00 0.00 O ATOM 865 CB VAL A 61 73.540 0.172 8.936 1.00 0.00 C ATOM 866 CG1 VAL A 61 72.494 -0.886 9.301 1.00 0.00 C ATOM 867 CG2 VAL A 61 74.129 -0.151 7.561 1.00 0.00 C ATOM 0 H VAL A 61 71.893 1.640 7.060 1.00 0.00 H new ATOM 0 HA VAL A 61 72.575 1.821 9.916 1.00 0.00 H new ATOM 0 HB VAL A 61 74.336 0.170 9.681 1.00 0.00 H new ATOM 0 HG11 VAL A 61 72.963 -1.870 9.322 1.00 0.00 H new ATOM 0 HG12 VAL A 61 72.077 -0.662 10.283 1.00 0.00 H new ATOM 0 HG13 VAL A 61 71.696 -0.880 8.558 1.00 0.00 H new ATOM 0 HG21 VAL A 61 74.594 -1.136 7.587 1.00 0.00 H new ATOM 0 HG22 VAL A 61 73.335 -0.144 6.814 1.00 0.00 H new ATOM 0 HG23 VAL A 61 74.878 0.597 7.301 1.00 0.00 H new ATOM 877 N ALA A 62 74.756 3.003 9.287 1.00 0.00 N ATOM 878 CA ALA A 62 75.778 3.967 8.928 1.00 0.00 C ATOM 879 C ALA A 62 76.831 3.315 8.038 1.00 0.00 C ATOM 880 O ALA A 62 77.073 2.113 8.101 1.00 0.00 O ATOM 881 CB ALA A 62 76.430 4.526 10.180 1.00 0.00 C ATOM 0 H ALA A 62 74.776 2.703 10.262 1.00 0.00 H new ATOM 0 HA ALA A 62 75.310 4.783 8.377 1.00 0.00 H new ATOM 0 HB1 ALA A 62 77.196 5.249 9.900 1.00 0.00 H new ATOM 0 HB2 ALA A 62 75.676 5.017 10.795 1.00 0.00 H new ATOM 0 HB3 ALA A 62 76.887 3.714 10.746 1.00 0.00 H new ATOM 887 N LEU A 63 77.436 4.122 7.172 1.00 0.00 N ATOM 888 CA LEU A 63 78.432 3.613 6.233 1.00 0.00 C ATOM 889 C LEU A 63 79.463 2.760 6.959 1.00 0.00 C ATOM 890 O LEU A 63 79.804 1.678 6.505 1.00 0.00 O ATOM 891 CB LEU A 63 79.153 4.786 5.544 1.00 0.00 C ATOM 892 CG LEU A 63 78.285 5.362 4.412 1.00 0.00 C ATOM 893 CD1 LEU A 63 78.174 4.364 3.248 1.00 0.00 C ATOM 894 CD2 LEU A 63 76.897 5.685 4.963 1.00 0.00 C ATOM 0 H LEU A 63 77.257 5.124 7.100 1.00 0.00 H new ATOM 0 HA LEU A 63 77.919 3.004 5.489 1.00 0.00 H new ATOM 0 HB2 LEU A 63 79.373 5.565 6.274 1.00 0.00 H new ATOM 0 HB3 LEU A 63 80.108 4.448 5.142 1.00 0.00 H new ATOM 0 HG LEU A 63 78.751 6.271 4.032 1.00 0.00 H new ATOM 0 HD11 LEU A 63 77.556 4.792 2.459 1.00 0.00 H new ATOM 0 HD12 LEU A 63 79.168 4.151 2.855 1.00 0.00 H new ATOM 0 HD13 LEU A 63 77.719 3.439 3.604 1.00 0.00 H new ATOM 0 HD21 LEU A 63 76.275 6.094 4.166 1.00 0.00 H new ATOM 0 HD22 LEU A 63 76.438 4.775 5.350 1.00 0.00 H new ATOM 0 HD23 LEU A 63 76.986 6.417 5.766 1.00 0.00 H new ATOM 906 N GLU A 64 79.966 3.247 8.075 1.00 0.00 N ATOM 907 CA GLU A 64 80.967 2.499 8.816 1.00 0.00 C ATOM 908 C GLU A 64 80.377 1.211 9.377 1.00 0.00 C ATOM 909 O GLU A 64 81.112 0.323 9.821 1.00 0.00 O ATOM 910 CB GLU A 64 81.522 3.367 9.948 1.00 0.00 C ATOM 911 CG GLU A 64 80.475 3.514 11.050 1.00 0.00 C ATOM 912 CD GLU A 64 80.851 4.653 11.988 1.00 0.00 C ATOM 913 OE1 GLU A 64 81.961 5.146 11.872 1.00 0.00 O ATOM 914 OE2 GLU A 64 80.021 5.021 12.802 1.00 0.00 O1- ATOM 0 H GLU A 64 79.705 4.143 8.486 1.00 0.00 H new ATOM 0 HA GLU A 64 81.777 2.230 8.138 1.00 0.00 H new ATOM 0 HB2 GLU A 64 82.428 2.916 10.353 1.00 0.00 H new ATOM 0 HB3 GLU A 64 81.798 4.349 9.563 1.00 0.00 H new ATOM 0 HG2 GLU A 64 79.497 3.705 10.609 1.00 0.00 H new ATOM 0 HG3 GLU A 64 80.395 2.583 11.611 1.00 0.00 H new ATOM 921 N ARG A 65 79.043 1.107 9.379 1.00 0.00 N ATOM 922 CA ARG A 65 78.368 -0.077 9.912 1.00 0.00 C ATOM 923 C ARG A 65 77.913 -0.995 8.789 1.00 0.00 C ATOM 924 O ARG A 65 77.451 -2.110 9.034 1.00 0.00 O ATOM 925 CB ARG A 65 77.137 0.367 10.694 1.00 0.00 C ATOM 926 CG ARG A 65 77.580 1.220 11.870 1.00 0.00 C ATOM 927 CD ARG A 65 76.359 1.830 12.538 1.00 0.00 C ATOM 928 NE ARG A 65 75.560 0.797 13.186 1.00 0.00 N ATOM 929 CZ ARG A 65 74.373 1.079 13.712 1.00 0.00 C ATOM 930 NH1 ARG A 65 73.909 2.298 13.658 1.00 0.00 N ATOM 931 NH2 ARG A 65 73.671 0.141 14.286 1.00 0.00 N1+ ATOM 0 H ARG A 65 78.414 1.825 9.019 1.00 0.00 H new ATOM 0 HA ARG A 65 79.068 -0.615 10.551 1.00 0.00 H new ATOM 0 HB2 ARG A 65 76.466 0.934 10.049 1.00 0.00 H new ATOM 0 HB3 ARG A 65 76.582 -0.502 11.047 1.00 0.00 H new ATOM 0 HG2 ARG A 65 78.135 0.613 12.585 1.00 0.00 H new ATOM 0 HG3 ARG A 65 78.253 2.007 11.530 1.00 0.00 H new ATOM 0 HD2 ARG A 65 76.672 2.571 13.274 1.00 0.00 H new ATOM 0 HD3 ARG A 65 75.755 2.353 11.796 1.00 0.00 H new ATOM 0 HE ARG A 65 75.918 -0.157 13.236 1.00 0.00 H new ATOM 0 HH11 ARG A 65 74.458 3.033 13.212 1.00 0.00 H new ATOM 0 HH12 ARG A 65 72.998 2.515 14.062 1.00 0.00 H new ATOM 0 HH21 ARG A 65 74.033 -0.811 14.332 1.00 0.00 H new ATOM 0 HH22 ARG A 65 72.760 0.360 14.689 1.00 0.00 H new ATOM 945 N CYS A 66 78.020 -0.516 7.563 1.00 0.00 N ATOM 946 CA CYS A 66 77.581 -1.307 6.416 1.00 0.00 C ATOM 947 C CYS A 66 78.260 -2.683 6.417 1.00 0.00 C ATOM 948 O CYS A 66 79.410 -2.816 6.835 1.00 0.00 O ATOM 949 CB CYS A 66 77.915 -0.560 5.104 1.00 0.00 C ATOM 950 SG CYS A 66 78.282 -1.724 3.756 1.00 0.00 S ATOM 0 H CYS A 66 78.400 0.402 7.332 1.00 0.00 H new ATOM 0 HA CYS A 66 76.503 -1.451 6.486 1.00 0.00 H new ATOM 0 HB2 CYS A 66 77.075 0.075 4.821 1.00 0.00 H new ATOM 0 HB3 CYS A 66 78.771 0.096 5.264 1.00 0.00 H new ATOM 955 N PRO A 67 77.575 -3.700 5.942 1.00 0.00 N ATOM 956 CA PRO A 67 78.130 -5.083 5.872 1.00 0.00 C ATOM 957 C PRO A 67 79.184 -5.210 4.776 1.00 0.00 C ATOM 958 O PRO A 67 79.279 -4.360 3.892 1.00 0.00 O ATOM 959 CB PRO A 67 76.901 -5.944 5.553 1.00 0.00 C ATOM 960 CG PRO A 67 76.007 -5.033 4.781 1.00 0.00 C ATOM 961 CD PRO A 67 76.194 -3.655 5.413 1.00 0.00 C ATOM 0 HA PRO A 67 78.635 -5.379 6.792 1.00 0.00 H new ATOM 0 HB2 PRO A 67 77.172 -6.824 4.970 1.00 0.00 H new ATOM 0 HB3 PRO A 67 76.417 -6.300 6.462 1.00 0.00 H new ATOM 0 HG2 PRO A 67 76.275 -5.021 3.725 1.00 0.00 H new ATOM 0 HG3 PRO A 67 74.968 -5.356 4.843 1.00 0.00 H new ATOM 0 HD2 PRO A 67 76.071 -2.858 4.680 1.00 0.00 H new ATOM 0 HD3 PRO A 67 75.467 -3.475 6.205 1.00 0.00 H new ATOM 969 N CYS A 68 79.970 -6.276 4.842 1.00 0.00 N ATOM 970 CA CYS A 68 81.022 -6.523 3.839 1.00 0.00 C ATOM 971 C CYS A 68 80.707 -7.794 3.058 1.00 0.00 C ATOM 972 O CYS A 68 79.951 -8.642 3.520 1.00 0.00 O ATOM 973 CB CYS A 68 82.385 -6.655 4.536 1.00 0.00 C ATOM 974 SG CYS A 68 82.112 -7.088 6.264 1.00 0.00 S ATOM 0 H CYS A 68 79.908 -6.986 5.572 1.00 0.00 H new ATOM 0 HA CYS A 68 81.059 -5.683 3.145 1.00 0.00 H new ATOM 0 HB2 CYS A 68 82.987 -7.420 4.046 1.00 0.00 H new ATOM 0 HB3 CYS A 68 82.938 -5.719 4.464 1.00 0.00 H new ATOM 979 N PHE A 69 81.286 -7.917 1.862 1.00 0.00 N ATOM 980 CA PHE A 69 81.057 -9.092 1.019 1.00 0.00 C ATOM 981 C PHE A 69 82.384 -9.703 0.576 1.00 0.00 C ATOM 982 O PHE A 69 83.251 -9.013 0.044 1.00 0.00 O ATOM 983 CB PHE A 69 80.254 -8.683 -0.220 1.00 0.00 C ATOM 984 CG PHE A 69 79.040 -7.869 0.182 1.00 0.00 C ATOM 985 CD1 PHE A 69 77.831 -8.506 0.493 1.00 0.00 C ATOM 986 CD2 PHE A 69 79.122 -6.471 0.221 1.00 0.00 C ATOM 987 CE1 PHE A 69 76.705 -7.743 0.845 1.00 0.00 C ATOM 988 CE2 PHE A 69 77.996 -5.710 0.566 1.00 0.00 C ATOM 989 CZ PHE A 69 76.791 -6.344 0.879 1.00 0.00 C ATOM 0 H PHE A 69 81.913 -7.222 1.457 1.00 0.00 H new ATOM 0 HA PHE A 69 80.503 -9.831 1.597 1.00 0.00 H new ATOM 0 HB2 PHE A 69 80.883 -8.101 -0.893 1.00 0.00 H new ATOM 0 HB3 PHE A 69 79.939 -9.572 -0.767 1.00 0.00 H new ATOM 0 HD1 PHE A 69 77.765 -9.584 0.462 1.00 0.00 H new ATOM 0 HD2 PHE A 69 80.054 -5.979 -0.015 1.00 0.00 H new ATOM 0 HE1 PHE A 69 75.774 -8.234 1.089 1.00 0.00 H new ATOM 0 HE2 PHE A 69 78.060 -4.632 0.590 1.00 0.00 H new ATOM 0 HZ PHE A 69 75.926 -5.756 1.147 1.00 0.00 H new ATOM 999 N HIS A 70 82.528 -11.008 0.798 1.00 0.00 N ATOM 1000 CA HIS A 70 83.746 -11.713 0.414 1.00 0.00 C ATOM 1001 C HIS A 70 83.425 -13.131 -0.051 1.00 0.00 C ATOM 1002 O HIS A 70 82.782 -13.891 0.664 1.00 0.00 O ATOM 1003 CB HIS A 70 84.702 -11.757 1.608 1.00 0.00 C ATOM 1004 CG HIS A 70 85.913 -12.562 1.257 1.00 0.00 C ATOM 1005 ND1 HIS A 70 86.873 -12.101 0.374 1.00 0.00 N ATOM 1006 CD2 HIS A 70 86.336 -13.803 1.659 1.00 0.00 C ATOM 1007 CE1 HIS A 70 87.816 -13.052 0.274 1.00 0.00 C ATOM 1008 NE2 HIS A 70 87.541 -14.111 1.036 1.00 0.00 N ATOM 0 H HIS A 70 81.820 -11.595 1.239 1.00 0.00 H new ATOM 0 HA HIS A 70 84.217 -11.182 -0.413 1.00 0.00 H new ATOM 0 HB2 HIS A 70 84.995 -10.745 1.889 1.00 0.00 H new ATOM 0 HB3 HIS A 70 84.201 -12.195 2.471 1.00 0.00 H new ATOM 0 HD1 HIS A 70 86.866 -11.204 -0.112 1.00 0.00 H new ATOM 0 HD2 HIS A 70 85.813 -14.444 2.354 1.00 0.00 H new ATOM 0 HE1 HIS A 70 88.694 -12.969 -0.350 1.00 0.00 H new ATOM 1016 N GLN A 71 83.881 -13.483 -1.247 1.00 0.00 N ATOM 1017 CA GLN A 71 83.639 -14.821 -1.774 1.00 0.00 C ATOM 1018 C GLN A 71 82.148 -15.118 -1.881 1.00 0.00 C ATOM 1019 O GLN A 71 81.719 -16.248 -1.647 1.00 0.00 O ATOM 1020 CB GLN A 71 84.302 -15.864 -0.867 1.00 0.00 C ATOM 1021 CG GLN A 71 85.821 -15.732 -0.967 1.00 0.00 C ATOM 1022 CD GLN A 71 86.492 -16.625 0.072 1.00 0.00 C ATOM 1023 OE1 GLN A 71 85.966 -16.803 1.171 1.00 0.00 O ATOM 1024 NE2 GLN A 71 87.629 -17.196 -0.212 1.00 0.00 N ATOM 0 H GLN A 71 84.414 -12.870 -1.864 1.00 0.00 H new ATOM 0 HA GLN A 71 84.069 -14.869 -2.774 1.00 0.00 H new ATOM 0 HB2 GLN A 71 83.981 -15.721 0.165 1.00 0.00 H new ATOM 0 HB3 GLN A 71 83.993 -16.867 -1.161 1.00 0.00 H new ATOM 0 HG2 GLN A 71 86.153 -16.011 -1.967 1.00 0.00 H new ATOM 0 HG3 GLN A 71 86.115 -14.694 -0.811 1.00 0.00 H new ATOM 0 HE21 GLN A 71 88.061 -17.046 -1.124 1.00 0.00 H new ATOM 0 HE22 GLN A 71 88.086 -17.793 0.477 1.00 0.00 H new ATOM 1033 N GLY A 72 81.357 -14.117 -2.263 1.00 0.00 N ATOM 1034 CA GLY A 72 79.922 -14.307 -2.431 1.00 0.00 C ATOM 1035 C GLY A 72 79.189 -14.343 -1.097 1.00 0.00 C ATOM 1036 O GLY A 72 77.959 -14.403 -1.062 1.00 0.00 O ATOM 0 H GLY A 72 81.686 -13.172 -2.461 1.00 0.00 H new ATOM 0 HA2 GLY A 72 79.519 -13.501 -3.044 1.00 0.00 H new ATOM 0 HA3 GLY A 72 79.740 -15.237 -2.969 1.00 0.00 H new ATOM 1040 N LYS A 73 79.937 -14.309 -0.004 1.00 0.00 N ATOM 1041 CA LYS A 73 79.335 -14.339 1.332 1.00 0.00 C ATOM 1042 C LYS A 73 79.332 -12.941 1.929 1.00 0.00 C ATOM 1043 O LYS A 73 80.229 -12.142 1.674 1.00 0.00 O ATOM 1044 CB LYS A 73 80.130 -15.293 2.247 1.00 0.00 C ATOM 1045 CG LYS A 73 79.590 -16.720 2.121 1.00 0.00 C ATOM 1046 CD LYS A 73 79.834 -17.233 0.702 1.00 0.00 C ATOM 1047 CE LYS A 73 79.448 -18.708 0.620 1.00 0.00 C ATOM 1048 NZ LYS A 73 79.650 -19.195 -0.774 1.00 0.00 N1+ ATOM 0 H LYS A 73 80.956 -14.261 -0.009 1.00 0.00 H new ATOM 0 HA LYS A 73 78.309 -14.696 1.249 1.00 0.00 H new ATOM 0 HB2 LYS A 73 81.186 -15.271 1.978 1.00 0.00 H new ATOM 0 HB3 LYS A 73 80.058 -14.959 3.282 1.00 0.00 H new ATOM 0 HG2 LYS A 73 80.081 -17.371 2.844 1.00 0.00 H new ATOM 0 HG3 LYS A 73 78.524 -16.738 2.348 1.00 0.00 H new ATOM 0 HD2 LYS A 73 79.249 -16.653 -0.011 1.00 0.00 H new ATOM 0 HD3 LYS A 73 80.882 -17.105 0.433 1.00 0.00 H new ATOM 0 HE2 LYS A 73 80.053 -19.293 1.313 1.00 0.00 H new ATOM 0 HE3 LYS A 73 78.407 -18.840 0.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 79.388 -20.200 -0.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 79.054 -18.643 -1.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 80.649 -19.082 -1.040 1.00 0.00 H new ATOM 1062 N GLU A 74 78.292 -12.635 2.708 1.00 0.00 N ATOM 1063 CA GLU A 74 78.157 -11.319 3.327 1.00 0.00 C ATOM 1064 C GLU A 74 78.587 -11.377 4.785 1.00 0.00 C ATOM 1065 O GLU A 74 78.146 -12.245 5.540 1.00 0.00 O ATOM 1066 CB GLU A 74 76.706 -10.842 3.238 1.00 0.00 C ATOM 1067 CG GLU A 74 76.602 -9.414 3.776 1.00 0.00 C ATOM 1068 CD GLU A 74 75.175 -8.904 3.616 1.00 0.00 C ATOM 1069 OE1 GLU A 74 74.302 -9.717 3.352 1.00 0.00 O ATOM 1070 OE2 GLU A 74 74.975 -7.710 3.756 1.00 0.00 O1- ATOM 0 H GLU A 74 77.533 -13.281 2.924 1.00 0.00 H new ATOM 0 HA GLU A 74 78.798 -10.617 2.794 1.00 0.00 H new ATOM 0 HB2 GLU A 74 76.364 -10.878 2.204 1.00 0.00 H new ATOM 0 HB3 GLU A 74 76.059 -11.506 3.811 1.00 0.00 H new ATOM 0 HG2 GLU A 74 76.891 -9.390 4.827 1.00 0.00 H new ATOM 0 HG3 GLU A 74 77.293 -8.763 3.240 1.00 0.00 H new ATOM 1077 N TYR A 75 79.465 -10.454 5.164 1.00 0.00 N ATOM 1078 CA TYR A 75 79.980 -10.387 6.529 1.00 0.00 C ATOM 1079 C TYR A 75 79.617 -9.062 7.163 1.00 0.00 C ATOM 1080 O TYR A 75 78.991 -8.210 6.531 1.00 0.00 O ATOM 1081 CB TYR A 75 81.496 -10.537 6.521 1.00 0.00 C ATOM 1082 CG TYR A 75 81.858 -11.804 5.806 1.00 0.00 C ATOM 1083 CD1 TYR A 75 81.787 -11.848 4.413 1.00 0.00 C ATOM 1084 CD2 TYR A 75 82.257 -12.934 6.526 1.00 0.00 C ATOM 1085 CE1 TYR A 75 82.118 -13.019 3.737 1.00 0.00 C ATOM 1086 CE2 TYR A 75 82.591 -14.107 5.845 1.00 0.00 C ATOM 1087 CZ TYR A 75 82.519 -14.152 4.450 1.00 0.00 C ATOM 1088 OH TYR A 75 82.851 -15.311 3.780 1.00 0.00 O ATOM 0 H TYR A 75 79.837 -9.737 4.541 1.00 0.00 H new ATOM 0 HA TYR A 75 79.534 -11.197 7.106 1.00 0.00 H new ATOM 0 HB2 TYR A 75 81.956 -9.681 6.027 1.00 0.00 H new ATOM 0 HB3 TYR A 75 81.877 -10.559 7.542 1.00 0.00 H new ATOM 0 HD1 TYR A 75 81.476 -10.974 3.860 1.00 0.00 H new ATOM 0 HD2 TYR A 75 82.307 -12.900 7.604 1.00 0.00 H new ATOM 0 HE1 TYR A 75 82.065 -13.052 2.659 1.00 0.00 H new ATOM 0 HE2 TYR A 75 82.905 -14.980 6.397 1.00 0.00 H new ATOM 0 HH TYR A 75 83.108 -16.001 4.427 1.00 0.00 H new ATOM 1098 N ALA A 76 79.985 -8.905 8.430 1.00 0.00 N ATOM 1099 CA ALA A 76 79.671 -7.685 9.174 1.00 0.00 C ATOM 1100 C ALA A 76 80.940 -6.936 9.598 1.00 0.00 C ATOM 1101 O ALA A 76 82.051 -7.433 9.415 1.00 0.00 O ATOM 1102 CB ALA A 76 78.857 -8.081 10.409 1.00 0.00 C ATOM 0 H ALA A 76 80.500 -9.604 8.965 1.00 0.00 H new ATOM 0 HA ALA A 76 79.102 -7.012 8.533 1.00 0.00 H new ATOM 0 HB1 ALA A 76 78.609 -7.188 10.983 1.00 0.00 H new ATOM 0 HB2 ALA A 76 77.939 -8.578 10.096 1.00 0.00 H new ATOM 0 HB3 ALA A 76 79.443 -8.760 11.029 1.00 0.00 H new ATOM 1108 N PRO A 77 80.792 -5.767 10.191 1.00 0.00 N ATOM 1109 CA PRO A 77 81.955 -4.960 10.675 1.00 0.00 C ATOM 1110 C PRO A 77 82.729 -5.691 11.782 1.00 0.00 C ATOM 1111 O PRO A 77 82.125 -6.298 12.664 1.00 0.00 O ATOM 1112 CB PRO A 77 81.310 -3.664 11.216 1.00 0.00 C ATOM 1113 CG PRO A 77 79.936 -3.629 10.627 1.00 0.00 C ATOM 1114 CD PRO A 77 79.515 -5.083 10.468 1.00 0.00 C ATOM 0 HA PRO A 77 82.684 -4.773 9.886 1.00 0.00 H new ATOM 0 HB2 PRO A 77 81.271 -3.670 12.305 1.00 0.00 H new ATOM 0 HB3 PRO A 77 81.886 -2.786 10.923 1.00 0.00 H new ATOM 0 HG2 PRO A 77 79.246 -3.091 11.277 1.00 0.00 H new ATOM 0 HG3 PRO A 77 79.936 -3.115 9.666 1.00 0.00 H new ATOM 0 HD2 PRO A 77 79.039 -5.467 11.370 1.00 0.00 H new ATOM 0 HD3 PRO A 77 78.803 -5.211 9.653 1.00 0.00 H new ATOM 1122 N GLY A 78 84.057 -5.629 11.736 1.00 0.00 N ATOM 1123 CA GLY A 78 84.874 -6.288 12.751 1.00 0.00 C ATOM 1124 C GLY A 78 84.924 -7.797 12.525 1.00 0.00 C ATOM 1125 O GLY A 78 85.583 -8.524 13.267 1.00 0.00 O ATOM 0 H GLY A 78 84.585 -5.136 11.016 1.00 0.00 H new ATOM 0 HA2 GLY A 78 85.885 -5.881 12.729 1.00 0.00 H new ATOM 0 HA3 GLY A 78 84.468 -6.079 13.741 1.00 0.00 H new ATOM 1129 N GLU A 79 84.230 -8.261 11.493 1.00 0.00 N ATOM 1130 CA GLU A 79 84.208 -9.687 11.179 1.00 0.00 C ATOM 1131 C GLU A 79 85.488 -10.056 10.447 1.00 0.00 C ATOM 1132 O GLU A 79 85.939 -9.318 9.578 1.00 0.00 O ATOM 1133 CB GLU A 79 82.987 -10.000 10.309 1.00 0.00 C ATOM 1134 CG GLU A 79 82.687 -11.495 10.350 1.00 0.00 C ATOM 1135 CD GLU A 79 82.185 -11.890 11.736 1.00 0.00 C ATOM 1136 OE1 GLU A 79 81.961 -10.996 12.538 1.00 0.00 O ATOM 1137 OE2 GLU A 79 82.035 -13.075 11.976 1.00 0.00 O1- ATOM 0 H GLU A 79 83.679 -7.678 10.863 1.00 0.00 H new ATOM 0 HA GLU A 79 84.142 -10.270 12.098 1.00 0.00 H new ATOM 0 HB2 GLU A 79 82.123 -9.438 10.664 1.00 0.00 H new ATOM 0 HB3 GLU A 79 83.172 -9.686 9.282 1.00 0.00 H new ATOM 0 HG2 GLU A 79 81.938 -11.744 9.598 1.00 0.00 H new ATOM 0 HG3 GLU A 79 83.586 -12.061 10.105 1.00 0.00 H new ATOM 1144 N THR A 80 86.118 -11.162 10.860 1.00 0.00 N ATOM 1145 CA THR A 80 87.404 -11.569 10.291 1.00 0.00 C ATOM 1146 C THR A 80 87.246 -12.750 9.363 1.00 0.00 C ATOM 1147 O THR A 80 86.357 -13.579 9.539 1.00 0.00 O ATOM 1148 CB THR A 80 88.368 -11.962 11.426 1.00 0.00 C ATOM 1149 OG1 THR A 80 88.403 -13.377 11.569 1.00 0.00 O ATOM 1150 CG2 THR A 80 87.900 -11.356 12.749 1.00 0.00 C ATOM 0 H THR A 80 85.759 -11.787 11.582 1.00 0.00 H new ATOM 0 HA THR A 80 87.800 -10.727 9.724 1.00 0.00 H new ATOM 0 HB THR A 80 89.360 -11.587 11.176 1.00 0.00 H new ATOM 0 HG1 THR A 80 89.020 -13.618 12.292 1.00 0.00 H new ATOM 0 HG21 THR A 80 88.589 -11.641 13.544 1.00 0.00 H new ATOM 0 HG22 THR A 80 87.874 -10.270 12.663 1.00 0.00 H new ATOM 0 HG23 THR A 80 86.902 -11.725 12.985 1.00 0.00 H new ATOM 1158 N VAL A 81 88.142 -12.834 8.387 1.00 0.00 N ATOM 1159 CA VAL A 81 88.116 -13.940 7.447 1.00 0.00 C ATOM 1160 C VAL A 81 89.526 -14.331 7.085 1.00 0.00 C ATOM 1161 O VAL A 81 90.422 -13.487 7.071 1.00 0.00 O ATOM 1162 CB VAL A 81 87.352 -13.563 6.179 1.00 0.00 C ATOM 1163 CG1 VAL A 81 85.964 -13.086 6.567 1.00 0.00 C ATOM 1164 CG2 VAL A 81 88.074 -12.435 5.441 1.00 0.00 C ATOM 0 H VAL A 81 88.887 -12.156 8.229 1.00 0.00 H new ATOM 0 HA VAL A 81 87.608 -14.780 7.921 1.00 0.00 H new ATOM 0 HB VAL A 81 87.289 -14.434 5.527 1.00 0.00 H new ATOM 0 HG11 VAL A 81 85.409 -12.814 5.669 1.00 0.00 H new ATOM 0 HG12 VAL A 81 85.438 -13.884 7.091 1.00 0.00 H new ATOM 0 HG13 VAL A 81 86.047 -12.217 7.220 1.00 0.00 H new ATOM 0 HG21 VAL A 81 87.519 -12.176 4.539 1.00 0.00 H new ATOM 0 HG22 VAL A 81 88.141 -11.561 6.089 1.00 0.00 H new ATOM 0 HG23 VAL A 81 89.077 -12.763 5.168 1.00 0.00 H new ATOM 1174 N LYS A 82 89.752 -15.615 6.801 1.00 0.00 N ATOM 1175 CA LYS A 82 91.080 -16.080 6.451 1.00 0.00 C ATOM 1176 C LYS A 82 91.232 -16.144 4.936 1.00 0.00 C ATOM 1177 O LYS A 82 90.407 -16.737 4.244 1.00 0.00 O ATOM 1178 CB LYS A 82 91.307 -17.476 7.056 1.00 0.00 C ATOM 1179 CG LYS A 82 92.814 -17.765 7.172 1.00 0.00 C ATOM 1180 CD LYS A 82 93.365 -17.180 8.482 1.00 0.00 C ATOM 1181 CE LYS A 82 94.856 -17.496 8.601 1.00 0.00 C ATOM 1182 NZ LYS A 82 95.601 -16.829 7.495 1.00 0.00 N1+ ATOM 0 H LYS A 82 89.034 -16.340 6.808 1.00 0.00 H new ATOM 0 HA LYS A 82 91.819 -15.385 6.848 1.00 0.00 H new ATOM 0 HB2 LYS A 82 90.841 -17.534 8.040 1.00 0.00 H new ATOM 0 HB3 LYS A 82 90.831 -18.233 6.432 1.00 0.00 H new ATOM 0 HG2 LYS A 82 92.989 -18.840 7.143 1.00 0.00 H new ATOM 0 HG3 LYS A 82 93.342 -17.333 6.322 1.00 0.00 H new ATOM 0 HD2 LYS A 82 93.209 -16.101 8.504 1.00 0.00 H new ATOM 0 HD3 LYS A 82 92.826 -17.597 9.333 1.00 0.00 H new ATOM 0 HE2 LYS A 82 95.234 -17.155 9.565 1.00 0.00 H new ATOM 0 HE3 LYS A 82 95.014 -18.574 8.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 96.074 -17.548 6.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 94.937 -16.288 6.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 96.313 -16.185 7.895 1.00 0.00 H new ATOM 1196 N ILE A 83 92.299 -15.543 4.422 1.00 0.00 N ATOM 1197 CA ILE A 83 92.570 -15.547 2.980 1.00 0.00 C ATOM 1198 C ILE A 83 94.044 -15.818 2.703 1.00 0.00 C ATOM 1199 O ILE A 83 94.911 -15.132 3.233 1.00 0.00 O ATOM 1200 CB ILE A 83 92.169 -14.198 2.368 1.00 0.00 C ATOM 1201 CG1 ILE A 83 90.658 -13.997 2.543 1.00 0.00 C ATOM 1202 CG2 ILE A 83 92.515 -14.185 0.875 1.00 0.00 C ATOM 1203 CD1 ILE A 83 90.273 -12.572 2.148 1.00 0.00 C ATOM 0 H ILE A 83 92.994 -15.045 4.979 1.00 0.00 H new ATOM 0 HA ILE A 83 91.981 -16.343 2.525 1.00 0.00 H new ATOM 0 HB ILE A 83 92.710 -13.395 2.869 1.00 0.00 H new ATOM 0 HG12 ILE A 83 90.114 -14.714 1.928 1.00 0.00 H new ATOM 0 HG13 ILE A 83 90.375 -14.186 3.579 1.00 0.00 H new ATOM 0 HG21 ILE A 83 92.229 -13.226 0.444 1.00 0.00 H new ATOM 0 HG22 ILE A 83 93.587 -14.334 0.749 1.00 0.00 H new ATOM 0 HG23 ILE A 83 91.975 -14.986 0.369 1.00 0.00 H new ATOM 0 HD11 ILE A 83 89.199 -12.437 2.275 1.00 0.00 H new ATOM 0 HD12 ILE A 83 90.805 -11.862 2.781 1.00 0.00 H new ATOM 0 HD13 ILE A 83 90.540 -12.399 1.105 1.00 0.00 H new ATOM 1215 N GLY A 84 94.323 -16.812 1.857 1.00 0.00 N ATOM 1216 CA GLY A 84 95.704 -17.155 1.498 1.00 0.00 C ATOM 1217 C GLY A 84 96.668 -16.904 2.648 1.00 0.00 C ATOM 1218 O GLY A 84 97.308 -15.856 2.708 1.00 0.00 O ATOM 0 H GLY A 84 93.615 -17.393 1.408 1.00 0.00 H new ATOM 0 HA2 GLY A 84 95.753 -18.204 1.205 1.00 0.00 H new ATOM 0 HA3 GLY A 84 96.011 -16.568 0.632 1.00 0.00 H new ATOM 1222 N CYS A 85 96.774 -17.874 3.555 1.00 0.00 N ATOM 1223 CA CYS A 85 97.661 -17.768 4.714 1.00 0.00 C ATOM 1224 C CYS A 85 97.610 -16.367 5.332 1.00 0.00 C ATOM 1225 O CYS A 85 98.450 -16.016 6.159 1.00 0.00 O ATOM 1226 CB CYS A 85 99.101 -18.127 4.317 1.00 0.00 C ATOM 1227 SG CYS A 85 99.475 -17.476 2.671 1.00 0.00 S ATOM 0 H CYS A 85 96.252 -18.749 3.509 1.00 0.00 H new ATOM 0 HA CYS A 85 97.314 -18.476 5.467 1.00 0.00 H new ATOM 0 HB2 CYS A 85 99.800 -17.717 5.046 1.00 0.00 H new ATOM 0 HB3 CYS A 85 99.230 -19.209 4.326 1.00 0.00 H new ATOM 0 HG CYS A 85 98.780 -16.397 2.463 1.00 0.00 H new ATOM 1232 N ASN A 86 96.613 -15.580 4.940 1.00 0.00 N ATOM 1233 CA ASN A 86 96.437 -14.222 5.468 1.00 0.00 C ATOM 1234 C ASN A 86 95.021 -14.050 5.973 1.00 0.00 C ATOM 1235 O ASN A 86 94.145 -14.814 5.629 1.00 0.00 O ATOM 1236 CB ASN A 86 96.725 -13.182 4.388 1.00 0.00 C ATOM 1237 CG ASN A 86 98.015 -13.532 3.670 1.00 0.00 C ATOM 1238 OD1 ASN A 86 98.055 -13.555 2.442 1.00 0.00 O ATOM 1239 ND2 ASN A 86 99.079 -13.819 4.369 1.00 0.00 N ATOM 0 H ASN A 86 95.909 -15.857 4.256 1.00 0.00 H new ATOM 0 HA ASN A 86 97.139 -14.076 6.289 1.00 0.00 H new ATOM 0 HB2 ASN A 86 95.900 -13.145 3.676 1.00 0.00 H new ATOM 0 HB3 ASN A 86 96.804 -12.191 4.836 1.00 0.00 H new ATOM 0 HD21 ASN A 86 99.949 -14.064 3.896 1.00 0.00 H new ATOM 0 HD22 ASN A 86 99.041 -13.798 5.388 1.00 0.00 H new ATOM 1246 N THR A 87 94.802 -13.044 6.817 1.00 0.00 N ATOM 1247 CA THR A 87 93.465 -12.789 7.369 1.00 0.00 C ATOM 1248 C THR A 87 93.089 -11.334 7.226 1.00 0.00 C ATOM 1249 O THR A 87 93.943 -10.454 7.235 1.00 0.00 O ATOM 1250 CB THR A 87 93.427 -13.211 8.832 1.00 0.00 C ATOM 1251 OG1 THR A 87 92.130 -13.687 9.156 1.00 0.00 O ATOM 1252 CG2 THR A 87 93.778 -12.043 9.755 1.00 0.00 C ATOM 0 H THR A 87 95.523 -12.395 7.134 1.00 0.00 H new ATOM 0 HA THR A 87 92.737 -13.376 6.809 1.00 0.00 H new ATOM 0 HB THR A 87 94.165 -14.000 8.976 1.00 0.00 H new ATOM 0 HG1 THR A 87 91.585 -13.730 8.343 1.00 0.00 H new ATOM 0 HG21 THR A 87 93.742 -12.376 10.792 1.00 0.00 H new ATOM 0 HG22 THR A 87 94.781 -11.685 9.523 1.00 0.00 H new ATOM 0 HG23 THR A 87 93.061 -11.235 9.608 1.00 0.00 H new ATOM 1260 N CYS A 88 91.787 -11.092 7.085 1.00 0.00 N ATOM 1261 CA CYS A 88 91.296 -9.725 6.916 1.00 0.00 C ATOM 1262 C CYS A 88 90.057 -9.472 7.737 1.00 0.00 C ATOM 1263 O CYS A 88 89.349 -10.399 8.106 1.00 0.00 O ATOM 1264 CB CYS A 88 91.010 -9.459 5.430 1.00 0.00 C ATOM 1265 SG CYS A 88 92.240 -10.319 4.414 1.00 0.00 S ATOM 0 H CYS A 88 91.063 -11.811 7.084 1.00 0.00 H new ATOM 0 HA CYS A 88 92.069 -9.042 7.269 1.00 0.00 H new ATOM 0 HB2 CYS A 88 90.008 -9.802 5.175 1.00 0.00 H new ATOM 0 HB3 CYS A 88 91.041 -8.388 5.229 1.00 0.00 H new ATOM 1270 N VAL A 89 89.813 -8.191 8.017 1.00 0.00 N ATOM 1271 CA VAL A 89 88.659 -7.797 8.808 1.00 0.00 C ATOM 1272 C VAL A 89 87.935 -6.626 8.165 1.00 0.00 C ATOM 1273 O VAL A 89 88.552 -5.727 7.594 1.00 0.00 O ATOM 1274 CB VAL A 89 89.105 -7.417 10.235 1.00 0.00 C ATOM 1275 CG1 VAL A 89 89.581 -5.960 10.289 1.00 0.00 C ATOM 1276 CG2 VAL A 89 87.947 -7.593 11.211 1.00 0.00 C ATOM 0 H VAL A 89 90.399 -7.416 7.707 1.00 0.00 H new ATOM 0 HA VAL A 89 87.972 -8.642 8.856 1.00 0.00 H new ATOM 0 HB VAL A 89 89.929 -8.074 10.514 1.00 0.00 H new ATOM 0 HG11 VAL A 89 89.890 -5.716 11.305 1.00 0.00 H new ATOM 0 HG12 VAL A 89 90.424 -5.827 9.611 1.00 0.00 H new ATOM 0 HG13 VAL A 89 88.767 -5.300 9.989 1.00 0.00 H new ATOM 0 HG21 VAL A 89 88.273 -7.322 12.215 1.00 0.00 H new ATOM 0 HG22 VAL A 89 87.119 -6.950 10.913 1.00 0.00 H new ATOM 0 HG23 VAL A 89 87.620 -8.633 11.204 1.00 0.00 H new ATOM 1286 N CYS A 90 86.620 -6.638 8.282 1.00 0.00 N ATOM 1287 CA CYS A 90 85.793 -5.573 7.738 1.00 0.00 C ATOM 1288 C CYS A 90 86.038 -4.275 8.481 1.00 0.00 C ATOM 1289 O CYS A 90 85.608 -4.104 9.620 1.00 0.00 O ATOM 1290 CB CYS A 90 84.326 -5.941 7.899 1.00 0.00 C ATOM 1291 SG CYS A 90 83.966 -7.424 6.960 1.00 0.00 S ATOM 0 H CYS A 90 86.098 -7.378 8.752 1.00 0.00 H new ATOM 0 HA CYS A 90 86.047 -5.445 6.686 1.00 0.00 H new ATOM 0 HB2 CYS A 90 84.095 -6.101 8.952 1.00 0.00 H new ATOM 0 HB3 CYS A 90 83.696 -5.120 7.556 1.00 0.00 H new ATOM 1296 N ARG A 91 86.725 -3.351 7.822 1.00 0.00 N ATOM 1297 CA ARG A 91 87.015 -2.054 8.412 1.00 0.00 C ATOM 1298 C ARG A 91 86.809 -0.970 7.370 1.00 0.00 C ATOM 1299 O ARG A 91 87.454 -0.978 6.321 1.00 0.00 O ATOM 1300 CB ARG A 91 88.456 -2.018 8.919 1.00 0.00 C ATOM 1301 CG ARG A 91 88.713 -0.700 9.648 1.00 0.00 C ATOM 1302 CD ARG A 91 90.097 -0.738 10.295 1.00 0.00 C ATOM 1303 NE ARG A 91 90.301 0.453 11.115 1.00 0.00 N ATOM 1304 CZ ARG A 91 89.883 0.499 12.378 1.00 0.00 C ATOM 1305 NH1 ARG A 91 89.275 -0.529 12.901 1.00 0.00 N ATOM 1306 NH2 ARG A 91 90.077 1.575 13.091 1.00 0.00 N1+ ATOM 0 H ARG A 91 87.091 -3.477 6.878 1.00 0.00 H new ATOM 0 HA ARG A 91 86.343 -1.884 9.253 1.00 0.00 H new ATOM 0 HB2 ARG A 91 88.636 -2.857 9.591 1.00 0.00 H new ATOM 0 HB3 ARG A 91 89.148 -2.124 8.084 1.00 0.00 H new ATOM 0 HG2 ARG A 91 88.649 0.133 8.948 1.00 0.00 H new ATOM 0 HG3 ARG A 91 87.949 -0.537 10.408 1.00 0.00 H new ATOM 0 HD2 ARG A 91 90.195 -1.633 10.909 1.00 0.00 H new ATOM 0 HD3 ARG A 91 90.866 -0.794 9.524 1.00 0.00 H new ATOM 0 HE ARG A 91 90.772 1.264 10.713 1.00 0.00 H new ATOM 0 HH11 ARG A 91 89.120 -1.368 12.342 1.00 0.00 H new ATOM 0 HH12 ARG A 91 88.955 -0.494 13.869 1.00 0.00 H new ATOM 0 HH21 ARG A 91 90.549 2.381 12.680 1.00 0.00 H new ATOM 0 HH22 ARG A 91 89.757 1.610 14.059 1.00 0.00 H new ATOM 1320 N ASP A 92 85.873 -0.063 7.647 1.00 0.00 N ATOM 1321 CA ASP A 92 85.553 1.015 6.718 1.00 0.00 C ATOM 1322 C ASP A 92 84.994 0.454 5.415 1.00 0.00 C ATOM 1323 O ASP A 92 85.444 0.816 4.328 1.00 0.00 O ATOM 1324 CB ASP A 92 86.794 1.867 6.430 1.00 0.00 C ATOM 1325 CG ASP A 92 87.190 2.648 7.674 1.00 0.00 C ATOM 1326 OD1 ASP A 92 86.365 2.769 8.562 1.00 0.00 O ATOM 1327 OD2 ASP A 92 88.320 3.107 7.723 1.00 0.00 O1- ATOM 0 H ASP A 92 85.325 -0.055 8.507 1.00 0.00 H new ATOM 0 HA ASP A 92 84.795 1.646 7.182 1.00 0.00 H new ATOM 0 HB2 ASP A 92 87.619 1.228 6.114 1.00 0.00 H new ATOM 0 HB3 ASP A 92 86.591 2.554 5.609 1.00 0.00 H new ATOM 1332 N ARG A 93 83.994 -0.420 5.533 1.00 0.00 N ATOM 1333 CA ARG A 93 83.368 -1.015 4.356 1.00 0.00 C ATOM 1334 C ARG A 93 84.404 -1.705 3.484 1.00 0.00 C ATOM 1335 O ARG A 93 84.119 -2.078 2.344 1.00 0.00 O ATOM 1336 CB ARG A 93 82.637 0.059 3.540 1.00 0.00 C ATOM 1337 CG ARG A 93 81.277 0.351 4.171 1.00 0.00 C ATOM 1338 CD ARG A 93 80.610 1.508 3.435 1.00 0.00 C ATOM 1339 NE ARG A 93 80.383 1.152 2.036 1.00 0.00 N ATOM 1340 CZ ARG A 93 80.409 2.071 1.073 1.00 0.00 C ATOM 1341 NH1 ARG A 93 80.654 3.320 1.368 1.00 0.00 N ATOM 1342 NH2 ARG A 93 80.194 1.723 -0.164 1.00 0.00 N1+ ATOM 0 H ARG A 93 83.604 -0.728 6.424 1.00 0.00 H new ATOM 0 HA ARG A 93 82.647 -1.758 4.696 1.00 0.00 H new ATOM 0 HB2 ARG A 93 83.234 0.970 3.503 1.00 0.00 H new ATOM 0 HB3 ARG A 93 82.506 -0.278 2.512 1.00 0.00 H new ATOM 0 HG2 ARG A 93 80.645 -0.536 4.124 1.00 0.00 H new ATOM 0 HG3 ARG A 93 81.400 0.600 5.225 1.00 0.00 H new ATOM 0 HD2 ARG A 93 79.662 1.755 3.913 1.00 0.00 H new ATOM 0 HD3 ARG A 93 81.238 2.397 3.494 1.00 0.00 H new ATOM 0 HE ARG A 93 80.201 0.179 1.792 1.00 0.00 H new ATOM 0 HH11 ARG A 93 80.825 3.591 2.336 1.00 0.00 H new ATOM 0 HH12 ARG A 93 80.674 4.024 0.630 1.00 0.00 H new ATOM 0 HH21 ARG A 93 80.006 0.747 -0.394 1.00 0.00 H new ATOM 0 HH22 ARG A 93 80.214 2.426 -0.902 1.00 0.00 H new ATOM 1356 N LYS A 94 85.611 -1.879 4.016 1.00 0.00 N ATOM 1357 CA LYS A 94 86.687 -2.530 3.272 1.00 0.00 C ATOM 1358 C LYS A 94 87.355 -3.582 4.137 1.00 0.00 C ATOM 1359 O LYS A 94 87.249 -3.557 5.360 1.00 0.00 O ATOM 1360 CB LYS A 94 87.728 -1.503 2.829 1.00 0.00 C ATOM 1361 CG LYS A 94 87.146 -0.642 1.712 1.00 0.00 C ATOM 1362 CD LYS A 94 88.200 0.354 1.236 1.00 0.00 C ATOM 1363 CE LYS A 94 87.627 1.194 0.101 1.00 0.00 C ATOM 1364 NZ LYS A 94 87.403 0.332 -1.094 1.00 0.00 N1+ ATOM 0 H LYS A 94 85.869 -1.580 4.956 1.00 0.00 H new ATOM 0 HA LYS A 94 86.257 -3.004 2.390 1.00 0.00 H new ATOM 0 HB2 LYS A 94 88.019 -0.877 3.672 1.00 0.00 H new ATOM 0 HB3 LYS A 94 88.629 -2.009 2.482 1.00 0.00 H new ATOM 0 HG2 LYS A 94 86.825 -1.272 0.883 1.00 0.00 H new ATOM 0 HG3 LYS A 94 86.264 -0.111 2.070 1.00 0.00 H new ATOM 0 HD2 LYS A 94 88.507 0.998 2.061 1.00 0.00 H new ATOM 0 HD3 LYS A 94 89.090 -0.176 0.897 1.00 0.00 H new ATOM 0 HE2 LYS A 94 86.688 1.653 0.412 1.00 0.00 H new ATOM 0 HE3 LYS A 94 88.312 2.005 -0.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 87.326 0.928 -1.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 88.202 -0.324 -1.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 86.524 -0.210 -0.971 1.00 0.00 H new ATOM 1378 N TRP A 95 88.060 -4.502 3.492 1.00 0.00 N ATOM 1379 CA TRP A 95 88.759 -5.568 4.212 1.00 0.00 C ATOM 1380 C TRP A 95 90.199 -5.152 4.496 1.00 0.00 C ATOM 1381 O TRP A 95 90.915 -4.706 3.598 1.00 0.00 O ATOM 1382 CB TRP A 95 88.743 -6.846 3.378 1.00 0.00 C ATOM 1383 CG TRP A 95 87.376 -7.452 3.396 1.00 0.00 C ATOM 1384 CD1 TRP A 95 86.460 -7.325 2.409 1.00 0.00 C ATOM 1385 CD2 TRP A 95 86.759 -8.284 4.425 1.00 0.00 C ATOM 1386 NE1 TRP A 95 85.321 -8.028 2.761 1.00 0.00 N ATOM 1387 CE2 TRP A 95 85.459 -8.639 3.990 1.00 0.00 C ATOM 1388 CE3 TRP A 95 87.192 -8.760 5.679 1.00 0.00 C ATOM 1389 CZ2 TRP A 95 84.626 -9.448 4.763 1.00 0.00 C ATOM 1390 CZ3 TRP A 95 86.352 -9.573 6.459 1.00 0.00 C ATOM 1391 CH2 TRP A 95 85.074 -9.916 6.000 1.00 0.00 C ATOM 0 H TRP A 95 88.165 -4.535 2.478 1.00 0.00 H new ATOM 0 HA TRP A 95 88.252 -5.750 5.160 1.00 0.00 H new ATOM 0 HB2 TRP A 95 89.038 -6.624 2.352 1.00 0.00 H new ATOM 0 HB3 TRP A 95 89.470 -7.556 3.772 1.00 0.00 H new ATOM 0 HD1 TRP A 95 86.595 -6.766 1.495 1.00 0.00 H new ATOM 0 HE1 TRP A 95 84.483 -8.087 2.183 1.00 0.00 H new ATOM 0 HE3 TRP A 95 88.175 -8.498 6.042 1.00 0.00 H new ATOM 0 HZ2 TRP A 95 83.641 -9.711 4.407 1.00 0.00 H new ATOM 0 HZ3 TRP A 95 86.694 -9.935 7.417 1.00 0.00 H new ATOM 0 HH2 TRP A 95 84.434 -10.543 6.603 1.00 0.00 H new ATOM 1402 N ASN A 96 90.629 -5.336 5.746 1.00 0.00 N ATOM 1403 CA ASN A 96 92.003 -5.004 6.136 1.00 0.00 C ATOM 1404 C ASN A 96 92.807 -6.286 6.322 1.00 0.00 C ATOM 1405 O ASN A 96 92.794 -6.892 7.393 1.00 0.00 O ATOM 1406 CB ASN A 96 91.991 -4.198 7.445 1.00 0.00 C ATOM 1407 CG ASN A 96 93.211 -3.289 7.519 1.00 0.00 C ATOM 1408 OD1 ASN A 96 94.273 -3.705 7.983 1.00 0.00 O ATOM 1409 ND2 ASN A 96 93.120 -2.069 7.070 1.00 0.00 N ATOM 0 H ASN A 96 90.053 -5.710 6.500 1.00 0.00 H new ATOM 0 HA ASN A 96 92.465 -4.403 5.353 1.00 0.00 H new ATOM 0 HB2 ASN A 96 91.081 -3.601 7.504 1.00 0.00 H new ATOM 0 HB3 ASN A 96 91.983 -4.877 8.298 1.00 0.00 H new ATOM 0 HD21 ASN A 96 93.932 -1.452 7.102 1.00 0.00 H new ATOM 0 HD22 ASN A 96 92.237 -1.731 6.687 1.00 0.00 H new ATOM 1416 N CYS A 97 93.501 -6.692 5.270 1.00 0.00 N ATOM 1417 CA CYS A 97 94.291 -7.914 5.317 1.00 0.00 C ATOM 1418 C CYS A 97 95.598 -7.703 6.045 1.00 0.00 C ATOM 1419 O CYS A 97 96.301 -6.717 5.834 1.00 0.00 O ATOM 1420 CB CYS A 97 94.544 -8.423 3.897 1.00 0.00 C ATOM 1421 SG CYS A 97 92.960 -8.902 3.162 1.00 0.00 S ATOM 0 H CYS A 97 93.534 -6.198 4.378 1.00 0.00 H new ATOM 0 HA CYS A 97 93.726 -8.663 5.872 1.00 0.00 H new ATOM 0 HB2 CYS A 97 95.020 -7.648 3.297 1.00 0.00 H new ATOM 0 HB3 CYS A 97 95.225 -9.274 3.916 1.00 0.00 H new ATOM 1426 N THR A 98 95.913 -8.660 6.913 1.00 0.00 N ATOM 1427 CA THR A 98 97.129 -8.610 7.694 1.00 0.00 C ATOM 1428 C THR A 98 98.336 -8.575 6.789 1.00 0.00 C ATOM 1429 O THR A 98 99.266 -7.798 6.997 1.00 0.00 O ATOM 1430 CB THR A 98 97.176 -9.819 8.621 1.00 0.00 C ATOM 1431 OG1 THR A 98 96.095 -9.753 9.537 1.00 0.00 O ATOM 1432 CG2 THR A 98 98.481 -9.822 9.377 1.00 0.00 C ATOM 0 H THR A 98 95.334 -9.481 7.089 1.00 0.00 H new ATOM 0 HA THR A 98 97.141 -7.701 8.295 1.00 0.00 H new ATOM 0 HB THR A 98 97.097 -10.733 8.033 1.00 0.00 H new ATOM 0 HG1 THR A 98 96.288 -10.321 10.312 1.00 0.00 H new ATOM 0 HG21 THR A 98 98.515 -10.686 10.040 1.00 0.00 H new ATOM 0 HG22 THR A 98 99.310 -9.873 8.671 1.00 0.00 H new ATOM 0 HG23 THR A 98 98.562 -8.909 9.967 1.00 0.00 H new ATOM 1440 N ASP A 99 98.311 -9.427 5.803 1.00 0.00 N ATOM 1441 CA ASP A 99 99.397 -9.521 4.841 1.00 0.00 C ATOM 1442 C ASP A 99 100.723 -9.864 5.522 1.00 0.00 C ATOM 1443 O ASP A 99 101.795 -9.536 5.015 1.00 0.00 O ATOM 1444 CB ASP A 99 99.519 -8.202 4.072 1.00 0.00 C ATOM 1445 CG ASP A 99 98.361 -8.053 3.088 1.00 0.00 C ATOM 1446 OD1 ASP A 99 97.603 -8.998 2.944 1.00 0.00 O ATOM 1447 OD2 ASP A 99 98.253 -6.996 2.487 1.00 0.00 O1- ATOM 0 H ASP A 99 97.544 -10.078 5.635 1.00 0.00 H new ATOM 0 HA ASP A 99 99.167 -10.328 4.145 1.00 0.00 H new ATOM 0 HB2 ASP A 99 99.522 -7.365 4.770 1.00 0.00 H new ATOM 0 HB3 ASP A 99 100.467 -8.172 3.535 1.00 0.00 H new ATOM 1452 N HIS A 100 100.635 -10.560 6.648 1.00 0.00 N ATOM 1453 CA HIS A 100 101.830 -10.990 7.372 1.00 0.00 C ATOM 1454 C HIS A 100 102.460 -12.191 6.666 1.00 0.00 C ATOM 1455 O HIS A 100 101.876 -12.757 5.737 1.00 0.00 O ATOM 1456 CB HIS A 100 101.485 -11.367 8.819 1.00 0.00 C ATOM 1457 CG HIS A 100 100.259 -12.251 8.856 1.00 0.00 C ATOM 1458 ND1 HIS A 100 99.726 -12.710 10.051 1.00 0.00 N ATOM 1459 CD2 HIS A 100 99.424 -12.733 7.869 1.00 0.00 C ATOM 1460 CE1 HIS A 100 98.622 -13.421 9.759 1.00 0.00 C ATOM 1461 NE2 HIS A 100 98.394 -13.467 8.446 1.00 0.00 N ATOM 0 H HIS A 100 99.754 -10.839 7.080 1.00 0.00 H new ATOM 0 HA HIS A 100 102.538 -10.162 7.388 1.00 0.00 H new ATOM 0 HB2 HIS A 100 102.328 -11.884 9.277 1.00 0.00 H new ATOM 0 HB3 HIS A 100 101.308 -10.465 9.404 1.00 0.00 H new ATOM 0 HD1 HIS A 100 100.103 -12.539 10.983 1.00 0.00 H new ATOM 0 HD2 HIS A 100 99.551 -12.566 6.810 1.00 0.00 H new ATOM 0 HE1 HIS A 100 97.996 -13.897 10.499 1.00 0.00 H new ATOM 1469 N VAL A 101 103.660 -12.569 7.099 1.00 0.00 N ATOM 1470 CA VAL A 101 104.370 -13.697 6.494 1.00 0.00 C ATOM 1471 C VAL A 101 103.406 -14.841 6.194 1.00 0.00 C ATOM 1472 O VAL A 101 102.727 -15.343 7.089 1.00 0.00 O ATOM 1473 CB VAL A 101 105.460 -14.194 7.448 1.00 0.00 C ATOM 1474 CG1 VAL A 101 106.476 -15.046 6.684 1.00 0.00 C ATOM 1475 CG2 VAL A 101 106.173 -12.995 8.075 1.00 0.00 C ATOM 0 H VAL A 101 104.161 -12.115 7.863 1.00 0.00 H new ATOM 0 HA VAL A 101 104.820 -13.359 5.561 1.00 0.00 H new ATOM 0 HB VAL A 101 105.001 -14.799 8.230 1.00 0.00 H new ATOM 0 HG11 VAL A 101 107.247 -15.395 7.370 1.00 0.00 H new ATOM 0 HG12 VAL A 101 105.971 -15.903 6.240 1.00 0.00 H new ATOM 0 HG13 VAL A 101 106.935 -14.447 5.897 1.00 0.00 H new ATOM 0 HG21 VAL A 101 106.949 -13.348 8.754 1.00 0.00 H new ATOM 0 HG22 VAL A 101 106.626 -12.390 7.290 1.00 0.00 H new ATOM 0 HG23 VAL A 101 105.453 -12.392 8.628 1.00 0.00 H new