USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 284 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 Single : A 2 THR OG1 : rot -19:sc= 0.222 USER MOD Single : A 7 SER OG : rot 180:sc= 0.00373 USER MOD Single : A 10 ASN :FLIP amide:sc= -1.1 F(o=-2.3!,f=-1.1) USER MOD Single : A 12 ASN :FLIP amide:sc= -4.28! C(o=-8!,f=-4.3!) USER MOD Single : A 13 HIS : no HE2:sc= -1.22 K(o=-1.2,f=-11!) USER MOD Single : A 19 HIS : no HD1:sc= -0.394 K(o=-0.39,f=-1.4) USER MOD Single : A 25 TYR OH : rot 105:sc= 0.872 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -1.84! C(o=-1.8!,f=-10!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.0749 K(o=-0.075,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 13 N THR A 2 3.922 9.214 6.235 1.00 0.00 N ATOM 14 CA THR A 2 3.180 9.204 4.991 1.00 0.00 C ATOM 15 C THR A 2 4.094 9.494 3.809 1.00 0.00 C ATOM 16 O THR A 2 4.981 10.346 3.900 1.00 0.00 O ATOM 17 CB THR A 2 2.044 10.242 5.029 1.00 0.00 C ATOM 18 OG1 THR A 2 2.543 11.498 5.514 1.00 0.00 O ATOM 19 CG2 THR A 2 0.910 9.764 5.924 1.00 0.00 C ATOM 0 HA THR A 2 2.752 8.209 4.869 1.00 0.00 H new ATOM 0 HB THR A 2 1.662 10.370 4.016 1.00 0.00 H new ATOM 0 HG1 THR A 2 3.386 11.352 5.992 1.00 0.00 H new ATOM 0 HG21 THR A 2 0.117 10.512 5.937 1.00 0.00 H new ATOM 0 HG22 THR A 2 0.515 8.823 5.540 1.00 0.00 H new ATOM 0 HG23 THR A 2 1.284 9.614 6.937 1.00 0.00 H new ATOM 27 N CYS A 3 3.885 8.777 2.711 1.00 0.00 N ATOM 28 CA CYS A 3 4.694 8.950 1.501 1.00 0.00 C ATOM 29 C CYS A 3 4.359 10.271 0.792 1.00 0.00 C ATOM 30 O CYS A 3 4.027 10.289 -0.394 1.00 0.00 O ATOM 31 CB CYS A 3 4.486 7.783 0.530 1.00 0.00 C ATOM 32 SG CYS A 3 5.151 6.175 1.086 1.00 0.00 S ATOM 0 H CYS A 3 3.159 8.065 2.630 1.00 0.00 H new ATOM 0 HA CYS A 3 5.738 8.973 1.812 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.417 7.671 0.346 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.949 8.039 -0.423 1.00 0.00 H new ATOM 37 N ASP A 4 4.431 11.372 1.526 1.00 0.00 N ATOM 38 CA ASP A 4 4.128 12.687 0.976 1.00 0.00 C ATOM 39 C ASP A 4 5.348 13.306 0.311 1.00 0.00 C ATOM 40 O ASP A 4 6.442 13.313 0.874 1.00 0.00 O ATOM 41 CB ASP A 4 3.605 13.618 2.071 1.00 0.00 C ATOM 42 CG ASP A 4 3.533 15.068 1.621 1.00 0.00 C ATOM 43 OD1 ASP A 4 2.806 15.369 0.650 1.00 0.00 O ATOM 44 OD2 ASP A 4 4.211 15.916 2.241 1.00 0.00 O ATOM 0 H ASP A 4 4.698 11.381 2.510 1.00 0.00 H new ATOM 0 HA ASP A 4 3.356 12.556 0.218 1.00 0.00 H new ATOM 0 HB2 ASP A 4 2.613 13.288 2.380 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.252 13.544 2.945 1.00 0.00 H new ATOM 49 N LEU A 5 5.136 13.840 -0.880 1.00 0.00 N ATOM 50 CA LEU A 5 6.184 14.491 -1.652 1.00 0.00 C ATOM 51 C LEU A 5 5.524 15.239 -2.793 1.00 0.00 C ATOM 52 O LEU A 5 5.726 16.438 -2.987 1.00 0.00 O ATOM 53 CB LEU A 5 7.179 13.452 -2.188 1.00 0.00 C ATOM 54 CG LEU A 5 8.609 13.955 -2.445 1.00 0.00 C ATOM 55 CD1 LEU A 5 8.653 14.938 -3.606 1.00 0.00 C ATOM 56 CD2 LEU A 5 9.182 14.591 -1.188 1.00 0.00 C ATOM 0 H LEU A 5 4.227 13.835 -1.342 1.00 0.00 H new ATOM 0 HA LEU A 5 6.742 15.185 -1.023 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.228 12.626 -1.478 1.00 0.00 H new ATOM 0 HB3 LEU A 5 6.785 13.048 -3.120 1.00 0.00 H new ATOM 0 HG LEU A 5 9.221 13.094 -2.715 1.00 0.00 H new ATOM 0 HD11 LEU A 5 9.679 15.273 -3.760 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.291 14.449 -4.511 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.021 15.797 -3.380 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.195 14.942 -1.387 1.00 0.00 H new ATOM 0 HD22 LEU A 5 8.558 15.434 -0.890 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.204 13.854 -0.385 1.00 0.00 H new ATOM 68 N ALA A 6 4.700 14.509 -3.513 1.00 0.00 N ATOM 69 CA ALA A 6 3.940 15.051 -4.626 1.00 0.00 C ATOM 70 C ALA A 6 2.691 15.736 -4.097 1.00 0.00 C ATOM 71 O ALA A 6 1.617 15.166 -4.146 1.00 0.00 O ATOM 72 CB ALA A 6 3.579 13.939 -5.604 1.00 0.00 C ATOM 0 H ALA A 6 4.535 13.517 -3.344 1.00 0.00 H new ATOM 0 HA ALA A 6 4.544 15.786 -5.159 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.009 14.356 -6.435 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.491 13.479 -5.984 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.978 13.186 -5.094 1.00 0.00 H new ATOM 78 N SER A 7 2.873 16.937 -3.558 1.00 0.00 N ATOM 79 CA SER A 7 1.800 17.738 -2.956 1.00 0.00 C ATOM 80 C SER A 7 0.406 17.457 -3.530 1.00 0.00 C ATOM 81 O SER A 7 0.192 17.464 -4.748 1.00 0.00 O ATOM 82 CB SER A 7 2.151 19.216 -3.090 1.00 0.00 C ATOM 83 OG SER A 7 3.400 19.478 -2.473 1.00 0.00 O ATOM 0 H SER A 7 3.784 17.394 -3.524 1.00 0.00 H new ATOM 0 HA SER A 7 1.737 17.449 -1.907 1.00 0.00 H new ATOM 0 HB2 SER A 7 2.191 19.494 -4.143 1.00 0.00 H new ATOM 0 HB3 SER A 7 1.374 19.826 -2.629 1.00 0.00 H new ATOM 0 HG SER A 7 3.618 20.429 -2.566 1.00 0.00 H new ATOM 89 N ILE A 8 -0.527 17.208 -2.609 1.00 0.00 N ATOM 90 CA ILE A 8 -1.927 16.906 -2.909 1.00 0.00 C ATOM 91 C ILE A 8 -2.091 15.468 -3.411 1.00 0.00 C ATOM 92 O ILE A 8 -2.686 14.635 -2.729 1.00 0.00 O ATOM 93 CB ILE A 8 -2.558 17.909 -3.904 1.00 0.00 C ATOM 94 CG1 ILE A 8 -2.693 19.292 -3.253 1.00 0.00 C ATOM 95 CG2 ILE A 8 -3.921 17.421 -4.376 1.00 0.00 C ATOM 96 CD1 ILE A 8 -1.449 20.151 -3.326 1.00 0.00 C ATOM 0 H ILE A 8 -0.324 17.211 -1.609 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.469 17.009 -1.969 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.900 17.986 -4.770 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.514 19.825 -3.732 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.966 19.160 -2.206 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.344 18.143 -5.074 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.810 16.457 -4.873 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.586 17.313 -3.519 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.639 21.108 -2.841 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.627 19.645 -2.820 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.184 20.320 -4.370 1.00 0.00 H new ATOM 108 N PHE A 9 -1.536 15.164 -4.572 1.00 0.00 N ATOM 109 CA PHE A 9 -1.603 13.811 -5.117 1.00 0.00 C ATOM 110 C PHE A 9 -0.383 13.024 -4.682 1.00 0.00 C ATOM 111 O PHE A 9 0.209 12.271 -5.457 1.00 0.00 O ATOM 112 CB PHE A 9 -1.740 13.839 -6.647 1.00 0.00 C ATOM 113 CG PHE A 9 -0.885 14.871 -7.340 1.00 0.00 C ATOM 114 CD1 PHE A 9 0.489 14.898 -7.166 1.00 0.00 C ATOM 115 CD2 PHE A 9 -1.466 15.808 -8.177 1.00 0.00 C ATOM 116 CE1 PHE A 9 1.266 15.843 -7.810 1.00 0.00 C ATOM 117 CE2 PHE A 9 -0.694 16.753 -8.825 1.00 0.00 C ATOM 118 CZ PHE A 9 0.673 16.771 -8.640 1.00 0.00 C ATOM 0 H PHE A 9 -1.034 15.832 -5.157 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.491 13.315 -4.726 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.485 12.854 -7.039 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.784 14.023 -6.901 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.959 14.172 -6.519 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.536 15.800 -8.325 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.336 15.854 -7.663 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.161 17.477 -9.476 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.278 17.510 -9.144 1.00 0.00 H new ATOM 128 N ASN A 10 -0.017 13.214 -3.421 1.00 0.00 N ATOM 129 CA ASN A 10 1.128 12.537 -2.843 1.00 0.00 C ATOM 130 C ASN A 10 0.887 11.047 -2.844 1.00 0.00 C ATOM 131 O ASN A 10 -0.267 10.609 -2.886 1.00 0.00 O ATOM 132 CB ASN A 10 1.438 13.047 -1.420 1.00 0.00 C ATOM 133 CG ASN A 10 0.279 12.945 -0.425 1.00 0.00 C ATOM 134 OD1 ASN A 10 -0.876 12.476 -0.865 1.00 0.00 O flip ATOM 135 ND2 ASN A 10 0.433 13.289 0.748 1.00 0.00 N flip ATOM 0 H ASN A 10 -0.504 13.838 -2.777 1.00 0.00 H new ATOM 0 HA ASN A 10 2.003 12.759 -3.454 1.00 0.00 H new ATOM 0 HB2 ASN A 10 2.285 12.485 -1.026 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.750 14.089 -1.485 1.00 0.00 H new ATOM 0 HD21 ASN A 10 1.336 13.647 1.060 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.342 13.215 1.407 1.00 0.00 H new ATOM 142 N VAL A 11 1.964 10.280 -2.823 1.00 0.00 N ATOM 143 CA VAL A 11 1.864 8.837 -2.838 1.00 0.00 C ATOM 144 C VAL A 11 0.886 8.370 -1.788 1.00 0.00 C ATOM 145 O VAL A 11 1.113 8.528 -0.590 1.00 0.00 O ATOM 146 CB VAL A 11 3.225 8.164 -2.602 1.00 0.00 C ATOM 147 CG1 VAL A 11 3.097 6.656 -2.721 1.00 0.00 C ATOM 148 CG2 VAL A 11 4.257 8.693 -3.579 1.00 0.00 C ATOM 0 H VAL A 11 2.919 10.637 -2.795 1.00 0.00 H new ATOM 0 HA VAL A 11 1.511 8.549 -3.828 1.00 0.00 H new ATOM 0 HB VAL A 11 3.559 8.402 -1.592 1.00 0.00 H new ATOM 0 HG11 VAL A 11 4.069 6.194 -2.551 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.387 6.291 -1.978 1.00 0.00 H new ATOM 0 HG13 VAL A 11 2.742 6.399 -3.719 1.00 0.00 H new ATOM 0 HG21 VAL A 11 5.214 8.205 -3.397 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.932 8.486 -4.599 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.367 9.769 -3.445 1.00 0.00 H new ATOM 158 N ASN A 12 -0.208 7.810 -2.276 1.00 0.00 N ATOM 159 CA ASN A 12 -1.295 7.296 -1.444 1.00 0.00 C ATOM 160 C ASN A 12 -0.800 6.306 -0.387 1.00 0.00 C ATOM 161 O ASN A 12 -1.506 6.033 0.581 1.00 0.00 O ATOM 162 CB ASN A 12 -2.394 6.700 -2.328 1.00 0.00 C ATOM 163 CG ASN A 12 -1.877 5.720 -3.364 1.00 0.00 C ATOM 164 OD1 ASN A 12 -0.687 5.186 -3.147 1.00 0.00 O flip ATOM 165 ND2 ASN A 12 -2.554 5.436 -4.346 1.00 0.00 N flip ATOM 0 H ASN A 12 -0.373 7.696 -3.276 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.721 8.131 -0.888 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.124 6.195 -1.695 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.919 7.509 -2.836 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.468 5.870 -4.478 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.203 4.766 -5.031 1.00 0.00 H new ATOM 172 N HIS A 13 0.451 5.839 -0.557 1.00 0.00 N ATOM 173 CA HIS A 13 1.144 4.940 0.389 1.00 0.00 C ATOM 174 C HIS A 13 0.235 3.901 1.028 1.00 0.00 C ATOM 175 O HIS A 13 0.378 3.561 2.201 1.00 0.00 O ATOM 176 CB HIS A 13 1.853 5.774 1.463 1.00 0.00 C ATOM 177 CG HIS A 13 0.940 6.637 2.286 1.00 0.00 C ATOM 178 ND1 HIS A 13 0.418 7.813 1.808 1.00 0.00 N ATOM 179 CD2 HIS A 13 0.401 6.464 3.516 1.00 0.00 C ATOM 180 CE1 HIS A 13 -0.403 8.324 2.688 1.00 0.00 C ATOM 181 NE2 HIS A 13 -0.434 7.530 3.741 1.00 0.00 N ATOM 0 H HIS A 13 1.020 6.079 -1.369 1.00 0.00 H new ATOM 0 HA HIS A 13 1.873 4.374 -0.190 1.00 0.00 H new ATOM 0 HB2 HIS A 13 2.394 5.101 2.129 1.00 0.00 H new ATOM 0 HB3 HIS A 13 2.595 6.410 0.980 1.00 0.00 H new ATOM 0 HD1 HIS A 13 0.638 8.226 0.902 1.00 0.00 H new ATOM 0 HD2 HIS A 13 0.592 5.643 4.192 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -0.961 9.241 2.572 1.00 0.00 H new ATOM 190 N ALA A 14 -0.684 3.394 0.242 1.00 0.00 N ATOM 191 CA ALA A 14 -1.612 2.384 0.711 1.00 0.00 C ATOM 192 C ALA A 14 -2.113 1.596 -0.471 1.00 0.00 C ATOM 193 O ALA A 14 -2.205 0.371 -0.424 1.00 0.00 O ATOM 194 CB ALA A 14 -2.771 3.012 1.471 1.00 0.00 C ATOM 0 H ALA A 14 -0.812 3.664 -0.733 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.096 1.718 1.403 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.450 2.230 1.810 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.388 3.558 2.333 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.307 3.698 0.815 1.00 0.00 H new ATOM 200 N LEU A 15 -2.399 2.309 -1.549 1.00 0.00 N ATOM 201 CA LEU A 15 -2.860 1.665 -2.768 1.00 0.00 C ATOM 202 C LEU A 15 -1.699 0.904 -3.381 1.00 0.00 C ATOM 203 O LEU A 15 -1.862 -0.222 -3.852 1.00 0.00 O ATOM 204 CB LEU A 15 -3.437 2.688 -3.749 1.00 0.00 C ATOM 205 CG LEU A 15 -3.991 2.118 -5.059 1.00 0.00 C ATOM 206 CD1 LEU A 15 -5.203 2.915 -5.507 1.00 0.00 C ATOM 207 CD2 LEU A 15 -2.926 2.136 -6.148 1.00 0.00 C ATOM 0 H LEU A 15 -2.321 3.324 -1.605 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.665 0.969 -2.532 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.235 3.235 -3.247 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.658 3.411 -3.990 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.289 1.085 -4.883 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.587 2.500 -6.439 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.976 2.863 -4.741 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.917 3.955 -5.664 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.341 1.727 -7.069 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.600 3.162 -6.321 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.074 1.532 -5.834 1.00 0.00 H new ATOM 219 N CYS A 16 -0.518 1.516 -3.341 1.00 0.00 N ATOM 220 CA CYS A 16 0.685 0.880 -3.867 1.00 0.00 C ATOM 221 C CYS A 16 0.945 -0.434 -3.134 1.00 0.00 C ATOM 222 O CYS A 16 1.130 -1.482 -3.755 1.00 0.00 O ATOM 223 CB CYS A 16 1.891 1.817 -3.719 1.00 0.00 C ATOM 224 SG CYS A 16 2.016 2.618 -2.080 1.00 0.00 S ATOM 0 H CYS A 16 -0.369 2.447 -2.952 1.00 0.00 H new ATOM 0 HA CYS A 16 0.536 0.670 -4.926 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.803 1.250 -3.905 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.834 2.590 -4.486 1.00 0.00 H new ATOM 229 N ALA A 17 0.939 -0.362 -1.806 1.00 0.00 N ATOM 230 CA ALA A 17 1.164 -1.523 -0.954 1.00 0.00 C ATOM 231 C ALA A 17 0.079 -2.580 -1.120 1.00 0.00 C ATOM 232 O ALA A 17 0.364 -3.770 -1.030 1.00 0.00 O ATOM 233 CB ALA A 17 1.247 -1.084 0.498 1.00 0.00 C ATOM 0 H ALA A 17 0.778 0.504 -1.291 1.00 0.00 H new ATOM 0 HA ALA A 17 2.107 -1.978 -1.259 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.415 -1.954 1.132 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.072 -0.382 0.619 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.314 -0.600 0.786 1.00 0.00 H new ATOM 239 N ALA A 18 -1.158 -2.140 -1.347 1.00 0.00 N ATOM 240 CA ALA A 18 -2.291 -3.053 -1.512 1.00 0.00 C ATOM 241 C ALA A 18 -1.998 -4.134 -2.547 1.00 0.00 C ATOM 242 O ALA A 18 -2.277 -5.312 -2.319 1.00 0.00 O ATOM 243 CB ALA A 18 -3.542 -2.279 -1.897 1.00 0.00 C ATOM 0 H ALA A 18 -1.403 -1.153 -1.421 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.458 -3.548 -0.555 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.376 -2.971 -2.016 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.778 -1.557 -1.115 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.370 -1.753 -2.836 1.00 0.00 H new ATOM 249 N HIS A 19 -1.414 -3.728 -3.671 1.00 0.00 N ATOM 250 CA HIS A 19 -1.060 -4.661 -4.739 1.00 0.00 C ATOM 251 C HIS A 19 -0.131 -5.744 -4.203 1.00 0.00 C ATOM 252 O HIS A 19 -0.298 -6.931 -4.485 1.00 0.00 O ATOM 253 CB HIS A 19 -0.392 -3.901 -5.896 1.00 0.00 C ATOM 254 CG HIS A 19 0.146 -4.774 -6.994 1.00 0.00 C ATOM 255 ND1 HIS A 19 1.278 -5.553 -6.858 1.00 0.00 N ATOM 256 CD2 HIS A 19 -0.296 -4.983 -8.256 1.00 0.00 C ATOM 257 CE1 HIS A 19 1.505 -6.198 -7.983 1.00 0.00 C ATOM 258 NE2 HIS A 19 0.566 -5.871 -8.851 1.00 0.00 N ATOM 0 H HIS A 19 -1.175 -2.756 -3.867 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.966 -5.138 -5.112 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -1.117 -3.208 -6.324 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.425 -3.301 -5.495 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.166 -4.534 -8.711 1.00 0.00 H new ATOM 0 HE1 HIS A 19 2.322 -6.880 -8.165 1.00 0.00 H new ATOM 0 HE2 HIS A 19 0.493 -6.220 -9.806 1.00 0.00 H new ATOM 267 N CYS A 20 0.847 -5.319 -3.424 1.00 0.00 N ATOM 268 CA CYS A 20 1.811 -6.228 -2.834 1.00 0.00 C ATOM 269 C CYS A 20 1.158 -7.081 -1.749 1.00 0.00 C ATOM 270 O CYS A 20 1.286 -8.304 -1.757 1.00 0.00 O ATOM 271 CB CYS A 20 2.980 -5.417 -2.287 1.00 0.00 C ATOM 272 SG CYS A 20 3.881 -4.513 -3.584 1.00 0.00 S ATOM 0 H CYS A 20 0.995 -4.339 -3.184 1.00 0.00 H new ATOM 0 HA CYS A 20 2.184 -6.916 -3.593 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.609 -4.708 -1.547 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.669 -6.085 -1.771 1.00 0.00 H new ATOM 277 N ILE A 21 0.445 -6.432 -0.831 1.00 0.00 N ATOM 278 CA ILE A 21 -0.252 -7.119 0.256 1.00 0.00 C ATOM 279 C ILE A 21 -1.142 -8.237 -0.287 1.00 0.00 C ATOM 280 O ILE A 21 -1.192 -9.332 0.278 1.00 0.00 O ATOM 281 CB ILE A 21 -1.112 -6.135 1.083 1.00 0.00 C ATOM 282 CG1 ILE A 21 -0.224 -5.075 1.739 1.00 0.00 C ATOM 283 CG2 ILE A 21 -1.921 -6.879 2.139 1.00 0.00 C ATOM 284 CD1 ILE A 21 -0.999 -3.997 2.465 1.00 0.00 C ATOM 0 H ILE A 21 0.334 -5.418 -0.819 1.00 0.00 H new ATOM 0 HA ILE A 21 0.510 -7.550 0.905 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.809 -5.638 0.408 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.449 -5.563 2.444 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.398 -4.610 0.974 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.518 -6.167 2.708 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -2.580 -7.598 1.653 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.244 -7.405 2.812 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.303 -3.282 2.904 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.653 -3.482 1.761 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.600 -4.450 3.254 1.00 0.00 H new ATOM 296 N ALA A 22 -1.823 -7.958 -1.395 1.00 0.00 N ATOM 297 CA ALA A 22 -2.696 -8.940 -2.031 1.00 0.00 C ATOM 298 C ALA A 22 -1.917 -10.197 -2.391 1.00 0.00 C ATOM 299 O ALA A 22 -2.390 -11.316 -2.200 1.00 0.00 O ATOM 300 CB ALA A 22 -3.335 -8.351 -3.278 1.00 0.00 C ATOM 0 H ALA A 22 -1.787 -7.057 -1.872 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.481 -9.207 -1.324 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.983 -9.095 -3.741 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.925 -7.476 -3.006 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.556 -8.059 -3.983 1.00 0.00 H new ATOM 306 N ARG A 23 -0.710 -10.004 -2.903 1.00 0.00 N ATOM 307 CA ARG A 23 0.150 -11.114 -3.285 1.00 0.00 C ATOM 308 C ARG A 23 0.979 -11.621 -2.102 1.00 0.00 C ATOM 309 O ARG A 23 2.009 -12.268 -2.293 1.00 0.00 O ATOM 310 CB ARG A 23 1.066 -10.701 -4.435 1.00 0.00 C ATOM 311 CG ARG A 23 0.353 -10.604 -5.775 1.00 0.00 C ATOM 312 CD ARG A 23 1.312 -10.228 -6.894 1.00 0.00 C ATOM 313 NE ARG A 23 2.443 -11.151 -6.978 1.00 0.00 N ATOM 314 CZ ARG A 23 3.427 -11.054 -7.870 1.00 0.00 C ATOM 315 NH1 ARG A 23 3.378 -10.137 -8.830 1.00 0.00 N ATOM 316 NH2 ARG A 23 4.447 -11.901 -7.818 1.00 0.00 N ATOM 0 H ARG A 23 -0.302 -9.083 -3.064 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.491 -11.932 -3.614 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.516 -9.736 -4.202 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.880 -11.421 -4.517 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.120 -11.558 -6.006 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.442 -9.861 -5.712 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.777 -10.222 -7.844 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.681 -9.216 -6.730 1.00 0.00 H new ATOM 0 HE ARG A 23 2.481 -11.920 -6.309 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.583 -9.501 -8.888 1.00 0.00 H new ATOM 0 HH12 ARG A 23 4.136 -10.069 -9.509 1.00 0.00 H new ATOM 0 HH21 ARG A 23 4.475 -12.622 -7.097 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.203 -11.831 -8.499 1.00 0.00 H new ATOM 330 N ARG A 24 0.502 -11.342 -0.888 1.00 0.00 N ATOM 331 CA ARG A 24 1.162 -11.774 0.350 1.00 0.00 C ATOM 332 C ARG A 24 2.495 -11.058 0.581 1.00 0.00 C ATOM 333 O ARG A 24 3.501 -11.685 0.927 1.00 0.00 O ATOM 334 CB ARG A 24 1.370 -13.295 0.363 1.00 0.00 C ATOM 335 CG ARG A 24 0.075 -14.087 0.297 1.00 0.00 C ATOM 336 CD ARG A 24 -0.847 -13.737 1.453 1.00 0.00 C ATOM 337 NE ARG A 24 -2.083 -14.519 1.436 1.00 0.00 N ATOM 338 CZ ARG A 24 -3.065 -14.365 0.546 1.00 0.00 C ATOM 339 NH1 ARG A 24 -2.992 -13.427 -0.391 1.00 0.00 N ATOM 340 NH2 ARG A 24 -4.135 -15.140 0.608 1.00 0.00 N ATOM 0 H ARG A 24 -0.354 -10.809 -0.733 1.00 0.00 H new ATOM 0 HA ARG A 24 0.496 -11.500 1.168 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.000 -13.574 -0.481 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.910 -13.572 1.269 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.430 -13.884 -0.648 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.298 -15.154 0.317 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.325 -13.907 2.395 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -1.091 -12.676 1.411 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.203 -15.232 2.155 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.178 -12.814 -0.436 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -3.750 -13.320 -1.065 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -4.207 -15.852 1.334 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -4.888 -15.025 -0.071 1.00 0.00 H new ATOM 354 N TYR A 25 2.490 -9.745 0.420 1.00 0.00 N ATOM 355 CA TYR A 25 3.683 -8.937 0.640 1.00 0.00 C ATOM 356 C TYR A 25 3.391 -7.848 1.652 1.00 0.00 C ATOM 357 O TYR A 25 2.236 -7.495 1.881 1.00 0.00 O ATOM 358 CB TYR A 25 4.193 -8.309 -0.657 1.00 0.00 C ATOM 359 CG TYR A 25 4.793 -9.303 -1.616 1.00 0.00 C ATOM 360 CD1 TYR A 25 4.011 -9.943 -2.563 1.00 0.00 C ATOM 361 CD2 TYR A 25 6.144 -9.607 -1.564 1.00 0.00 C ATOM 362 CE1 TYR A 25 4.558 -10.860 -3.434 1.00 0.00 C ATOM 363 CE2 TYR A 25 6.699 -10.521 -2.431 1.00 0.00 C ATOM 364 CZ TYR A 25 5.901 -11.146 -3.363 1.00 0.00 C ATOM 365 OH TYR A 25 6.453 -12.052 -4.234 1.00 0.00 O ATOM 0 H TYR A 25 1.669 -9.211 0.136 1.00 0.00 H new ATOM 0 HA TYR A 25 4.462 -9.598 1.021 1.00 0.00 H new ATOM 0 HB2 TYR A 25 3.368 -7.794 -1.150 1.00 0.00 H new ATOM 0 HB3 TYR A 25 4.941 -7.554 -0.415 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.956 -9.720 -2.620 1.00 0.00 H new ATOM 0 HD2 TYR A 25 6.771 -9.119 -0.832 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.936 -11.351 -4.168 1.00 0.00 H new ATOM 0 HE2 TYR A 25 7.754 -10.746 -2.380 1.00 0.00 H new ATOM 0 HH TYR A 25 6.970 -11.576 -4.917 1.00 0.00 H new ATOM 375 N ARG A 26 4.443 -7.322 2.250 1.00 0.00 N ATOM 376 CA ARG A 26 4.319 -6.264 3.238 1.00 0.00 C ATOM 377 C ARG A 26 3.834 -4.998 2.551 1.00 0.00 C ATOM 378 O ARG A 26 3.106 -4.195 3.130 1.00 0.00 O ATOM 379 CB ARG A 26 5.661 -6.020 3.928 1.00 0.00 C ATOM 380 CG ARG A 26 5.543 -5.288 5.254 1.00 0.00 C ATOM 381 CD ARG A 26 4.811 -6.129 6.288 1.00 0.00 C ATOM 382 NE ARG A 26 5.488 -7.402 6.540 1.00 0.00 N ATOM 383 CZ ARG A 26 5.062 -8.318 7.410 1.00 0.00 C ATOM 384 NH1 ARG A 26 3.934 -8.132 8.084 1.00 0.00 N ATOM 385 NH2 ARG A 26 5.756 -9.435 7.587 1.00 0.00 N ATOM 0 H ARG A 26 5.403 -7.613 2.067 1.00 0.00 H new ATOM 0 HA ARG A 26 3.598 -6.560 4.000 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.153 -6.978 4.095 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.303 -5.444 3.261 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.538 -5.039 5.624 1.00 0.00 H new ATOM 0 HG3 ARG A 26 5.013 -4.347 5.106 1.00 0.00 H new ATOM 0 HD2 ARG A 26 4.733 -5.570 7.220 1.00 0.00 H new ATOM 0 HD3 ARG A 26 3.794 -6.321 5.945 1.00 0.00 H new ATOM 0 HE ARG A 26 6.340 -7.601 6.016 1.00 0.00 H new ATOM 0 HH11 ARG A 26 3.387 -7.284 7.938 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.614 -8.837 8.748 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.614 -9.592 7.058 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.432 -10.137 8.252 1.00 0.00 H new ATOM 399 N GLY A 27 4.233 -4.851 1.297 1.00 0.00 N ATOM 400 CA GLY A 27 3.829 -3.712 0.515 1.00 0.00 C ATOM 401 C GLY A 27 4.923 -2.687 0.351 1.00 0.00 C ATOM 402 O GLY A 27 6.089 -3.039 0.195 1.00 0.00 O ATOM 0 H GLY A 27 4.836 -5.511 0.806 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.507 -4.051 -0.470 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.967 -3.242 0.988 1.00 0.00 H new ATOM 406 N GLY A 28 4.546 -1.421 0.359 1.00 0.00 N ATOM 407 CA GLY A 28 5.510 -0.363 0.169 1.00 0.00 C ATOM 408 C GLY A 28 5.843 0.414 1.413 1.00 0.00 C ATOM 409 O GLY A 28 5.106 0.398 2.400 1.00 0.00 O ATOM 0 H GLY A 28 3.585 -1.106 0.494 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.428 -0.794 -0.231 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.128 0.327 -0.583 1.00 0.00 H new ATOM 413 N TYR A 29 6.967 1.100 1.339 1.00 0.00 N ATOM 414 CA TYR A 29 7.466 1.924 2.419 1.00 0.00 C ATOM 415 C TYR A 29 8.076 3.182 1.821 1.00 0.00 C ATOM 416 O TYR A 29 8.724 3.119 0.774 1.00 0.00 O ATOM 417 CB TYR A 29 8.497 1.147 3.248 1.00 0.00 C ATOM 418 CG TYR A 29 9.646 0.578 2.438 1.00 0.00 C ATOM 419 CD1 TYR A 29 9.555 -0.681 1.857 1.00 0.00 C ATOM 420 CD2 TYR A 29 10.817 1.302 2.251 1.00 0.00 C ATOM 421 CE1 TYR A 29 10.599 -1.203 1.117 1.00 0.00 C ATOM 422 CE2 TYR A 29 11.866 0.788 1.512 1.00 0.00 C ATOM 423 CZ TYR A 29 11.752 -0.465 0.949 1.00 0.00 C ATOM 424 OH TYR A 29 12.796 -0.981 0.211 1.00 0.00 O ATOM 0 H TYR A 29 7.567 1.100 0.514 1.00 0.00 H new ATOM 0 HA TYR A 29 6.652 2.202 3.089 1.00 0.00 H new ATOM 0 HB2 TYR A 29 8.901 1.807 4.016 1.00 0.00 H new ATOM 0 HB3 TYR A 29 7.991 0.330 3.763 1.00 0.00 H new ATOM 0 HD1 TYR A 29 8.653 -1.261 1.986 1.00 0.00 H new ATOM 0 HD2 TYR A 29 10.909 2.284 2.691 1.00 0.00 H new ATOM 0 HE1 TYR A 29 10.512 -2.184 0.673 1.00 0.00 H new ATOM 0 HE2 TYR A 29 12.769 1.364 1.377 1.00 0.00 H new ATOM 0 HH TYR A 29 13.532 -0.334 0.189 1.00 0.00 H new ATOM 434 N CYS A 30 7.841 4.319 2.455 1.00 0.00 N ATOM 435 CA CYS A 30 8.351 5.585 1.952 1.00 0.00 C ATOM 436 C CYS A 30 9.859 5.674 2.138 1.00 0.00 C ATOM 437 O CYS A 30 10.359 5.594 3.263 1.00 0.00 O ATOM 438 CB CYS A 30 7.679 6.751 2.678 1.00 0.00 C ATOM 439 SG CYS A 30 5.891 6.531 2.940 1.00 0.00 S ATOM 0 H CYS A 30 7.301 4.392 3.317 1.00 0.00 H new ATOM 0 HA CYS A 30 8.124 5.641 0.887 1.00 0.00 H new ATOM 0 HB2 CYS A 30 8.163 6.890 3.645 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.842 7.664 2.105 1.00 0.00 H new ATOM 444 N ASN A 31 10.580 5.846 1.038 1.00 0.00 N ATOM 445 CA ASN A 31 12.031 5.964 1.098 1.00 0.00 C ATOM 446 C ASN A 31 12.432 7.425 1.311 1.00 0.00 C ATOM 447 O ASN A 31 11.648 8.216 1.838 1.00 0.00 O ATOM 448 CB ASN A 31 12.689 5.398 -0.170 1.00 0.00 C ATOM 449 CG ASN A 31 12.205 6.049 -1.459 1.00 0.00 C ATOM 450 OD1 ASN A 31 11.753 7.192 -1.472 1.00 0.00 O ATOM 451 ND2 ASN A 31 12.333 5.334 -2.561 1.00 0.00 N ATOM 0 H ASN A 31 10.187 5.907 0.099 1.00 0.00 H new ATOM 0 HA ASN A 31 12.386 5.376 1.944 1.00 0.00 H new ATOM 0 HB2 ASN A 31 13.769 5.524 -0.094 1.00 0.00 H new ATOM 0 HB3 ASN A 31 12.496 4.326 -0.221 1.00 0.00 H new ATOM 0 HD21 ASN A 31 12.053 5.727 -3.459 1.00 0.00 H new ATOM 0 HD22 ASN A 31 12.712 4.388 -2.514 1.00 0.00 H new ATOM 458 N SER A 32 13.640 7.787 0.896 1.00 0.00 N ATOM 459 CA SER A 32 14.120 9.155 1.050 1.00 0.00 C ATOM 460 C SER A 32 13.311 10.114 0.180 1.00 0.00 C ATOM 461 O SER A 32 12.993 11.227 0.596 1.00 0.00 O ATOM 462 CB SER A 32 15.607 9.242 0.699 1.00 0.00 C ATOM 463 OG SER A 32 16.142 10.518 1.021 1.00 0.00 O ATOM 0 H SER A 32 14.304 7.154 0.451 1.00 0.00 H new ATOM 0 HA SER A 32 13.990 9.447 2.092 1.00 0.00 H new ATOM 0 HB2 SER A 32 16.155 8.469 1.238 1.00 0.00 H new ATOM 0 HB3 SER A 32 15.743 9.047 -0.365 1.00 0.00 H new ATOM 0 HG SER A 32 17.093 10.542 0.787 1.00 0.00 H new ATOM 469 N LYS A 33 12.967 9.680 -1.027 1.00 0.00 N ATOM 470 CA LYS A 33 12.186 10.508 -1.942 1.00 0.00 C ATOM 471 C LYS A 33 10.693 10.352 -1.661 1.00 0.00 C ATOM 472 O LYS A 33 9.857 10.781 -2.457 1.00 0.00 O ATOM 473 CB LYS A 33 12.464 10.146 -3.407 1.00 0.00 C ATOM 474 CG LYS A 33 13.894 10.395 -3.863 1.00 0.00 C ATOM 475 CD LYS A 33 14.831 9.309 -3.373 1.00 0.00 C ATOM 476 CE LYS A 33 16.240 9.498 -3.907 1.00 0.00 C ATOM 477 NZ LYS A 33 17.116 8.341 -3.583 1.00 0.00 N ATOM 0 H LYS A 33 13.215 8.762 -1.395 1.00 0.00 H new ATOM 0 HA LYS A 33 12.485 11.543 -1.777 1.00 0.00 H new ATOM 0 HB2 LYS A 33 12.227 9.093 -3.558 1.00 0.00 H new ATOM 0 HB3 LYS A 33 11.789 10.719 -4.043 1.00 0.00 H new ATOM 0 HG2 LYS A 33 13.927 10.441 -4.952 1.00 0.00 H new ATOM 0 HG3 LYS A 33 14.232 11.363 -3.492 1.00 0.00 H new ATOM 0 HD2 LYS A 33 14.852 9.311 -2.283 1.00 0.00 H new ATOM 0 HD3 LYS A 33 14.452 8.335 -3.683 1.00 0.00 H new ATOM 0 HE2 LYS A 33 16.203 9.634 -4.988 1.00 0.00 H new ATOM 0 HE3 LYS A 33 16.669 10.407 -3.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 18.069 8.509 -3.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 17.172 8.226 -2.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 16.721 7.477 -4.006 1.00 0.00 H new ATOM 491 N ALA A 34 10.381 9.716 -0.529 1.00 0.00 N ATOM 492 CA ALA A 34 9.002 9.463 -0.111 1.00 0.00 C ATOM 493 C ALA A 34 8.276 8.582 -1.123 1.00 0.00 C ATOM 494 O ALA A 34 7.050 8.615 -1.228 1.00 0.00 O ATOM 495 CB ALA A 34 8.251 10.767 0.111 1.00 0.00 C ATOM 0 H ALA A 34 11.080 9.362 0.124 1.00 0.00 H new ATOM 0 HA ALA A 34 9.034 8.928 0.838 1.00 0.00 H new ATOM 0 HB1 ALA A 34 7.229 10.550 0.421 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.750 11.347 0.887 1.00 0.00 H new ATOM 0 HB3 ALA A 34 8.235 11.340 -0.816 1.00 0.00 H new ATOM 501 N VAL A 35 9.046 7.785 -1.851 1.00 0.00 N ATOM 502 CA VAL A 35 8.498 6.877 -2.844 1.00 0.00 C ATOM 503 C VAL A 35 8.052 5.584 -2.176 1.00 0.00 C ATOM 504 O VAL A 35 8.768 5.036 -1.339 1.00 0.00 O ATOM 505 CB VAL A 35 9.534 6.564 -3.949 1.00 0.00 C ATOM 506 CG1 VAL A 35 8.996 5.541 -4.941 1.00 0.00 C ATOM 507 CG2 VAL A 35 9.940 7.839 -4.670 1.00 0.00 C ATOM 0 H VAL A 35 10.062 7.751 -1.769 1.00 0.00 H new ATOM 0 HA VAL A 35 7.640 7.363 -3.308 1.00 0.00 H new ATOM 0 HB VAL A 35 10.414 6.134 -3.470 1.00 0.00 H new ATOM 0 HG11 VAL A 35 9.749 5.344 -5.704 1.00 0.00 H new ATOM 0 HG12 VAL A 35 8.759 4.615 -4.417 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.094 5.931 -5.413 1.00 0.00 H new ATOM 0 HG21 VAL A 35 10.669 7.602 -5.445 1.00 0.00 H new ATOM 0 HG22 VAL A 35 9.061 8.295 -5.126 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.381 8.536 -3.957 1.00 0.00 H new ATOM 517 N CYS A 36 6.874 5.110 -2.545 1.00 0.00 N ATOM 518 CA CYS A 36 6.322 3.885 -1.987 1.00 0.00 C ATOM 519 C CYS A 36 6.990 2.661 -2.607 1.00 0.00 C ATOM 520 O CYS A 36 6.460 2.067 -3.549 1.00 0.00 O ATOM 521 CB CYS A 36 4.807 3.838 -2.224 1.00 0.00 C ATOM 522 SG CYS A 36 3.963 2.366 -1.544 1.00 0.00 S ATOM 0 H CYS A 36 6.275 5.560 -3.237 1.00 0.00 H new ATOM 0 HA CYS A 36 6.516 3.874 -0.914 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.358 4.730 -1.786 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.621 3.881 -3.297 1.00 0.00 H new ATOM 527 N VAL A 37 8.152 2.282 -2.083 1.00 0.00 N ATOM 528 CA VAL A 37 8.865 1.117 -2.594 1.00 0.00 C ATOM 529 C VAL A 37 8.111 -0.139 -2.186 1.00 0.00 C ATOM 530 O VAL A 37 8.189 -0.573 -1.040 1.00 0.00 O ATOM 531 CB VAL A 37 10.309 1.040 -2.062 1.00 0.00 C ATOM 532 CG1 VAL A 37 11.054 -0.123 -2.702 1.00 0.00 C ATOM 533 CG2 VAL A 37 11.042 2.348 -2.309 1.00 0.00 C ATOM 0 H VAL A 37 8.616 2.760 -1.311 1.00 0.00 H new ATOM 0 HA VAL A 37 8.919 1.204 -3.679 1.00 0.00 H new ATOM 0 HB VAL A 37 10.269 0.870 -0.986 1.00 0.00 H new ATOM 0 HG11 VAL A 37 12.072 -0.161 -2.314 1.00 0.00 H new ATOM 0 HG12 VAL A 37 10.541 -1.056 -2.468 1.00 0.00 H new ATOM 0 HG13 VAL A 37 11.083 0.014 -3.783 1.00 0.00 H new ATOM 0 HG21 VAL A 37 12.060 2.273 -1.926 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.071 2.552 -3.379 1.00 0.00 H new ATOM 0 HG23 VAL A 37 10.521 3.159 -1.799 1.00 0.00 H new ATOM 543 N CYS A 38 7.348 -0.688 -3.114 1.00 0.00 N ATOM 544 CA CYS A 38 6.542 -1.860 -2.840 1.00 0.00 C ATOM 545 C CYS A 38 7.325 -3.149 -3.048 1.00 0.00 C ATOM 546 O CYS A 38 7.887 -3.385 -4.122 1.00 0.00 O ATOM 547 CB CYS A 38 5.299 -1.841 -3.727 1.00 0.00 C ATOM 548 SG CYS A 38 3.827 -2.589 -2.962 1.00 0.00 S ATOM 0 H CYS A 38 7.271 -0.337 -4.069 1.00 0.00 H new ATOM 0 HA CYS A 38 6.245 -1.831 -1.792 1.00 0.00 H new ATOM 0 HB2 CYS A 38 5.072 -0.809 -3.993 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.520 -2.368 -4.655 1.00 0.00 H new ATOM 553 N ARG A 39 7.339 -3.989 -2.018 1.00 0.00 N ATOM 554 CA ARG A 39 8.022 -5.269 -2.082 1.00 0.00 C ATOM 555 C ARG A 39 7.213 -6.202 -2.960 1.00 0.00 C ATOM 556 O ARG A 39 6.042 -6.460 -2.692 1.00 0.00 O ATOM 557 CB ARG A 39 8.171 -5.885 -0.695 1.00 0.00 C ATOM 558 CG ARG A 39 8.593 -4.892 0.373 1.00 0.00 C ATOM 559 CD ARG A 39 8.521 -5.499 1.763 1.00 0.00 C ATOM 560 NE ARG A 39 8.836 -4.524 2.809 1.00 0.00 N ATOM 561 CZ ARG A 39 10.073 -4.174 3.171 1.00 0.00 C ATOM 562 NH1 ARG A 39 11.130 -4.726 2.585 1.00 0.00 N ATOM 563 NH2 ARG A 39 10.249 -3.268 4.126 1.00 0.00 N ATOM 0 H ARG A 39 6.881 -3.801 -1.126 1.00 0.00 H new ATOM 0 HA ARG A 39 9.020 -5.117 -2.494 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.222 -6.336 -0.404 1.00 0.00 H new ATOM 0 HB3 ARG A 39 8.906 -6.689 -0.741 1.00 0.00 H new ATOM 0 HG2 ARG A 39 9.611 -4.555 0.175 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.951 -4.012 0.326 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.521 -5.900 1.931 1.00 0.00 H new ATOM 0 HD3 ARG A 39 9.215 -6.337 1.828 1.00 0.00 H new ATOM 0 HE ARG A 39 8.056 -4.081 3.295 1.00 0.00 H new ATOM 0 HH11 ARG A 39 11.000 -5.423 1.852 1.00 0.00 H new ATOM 0 HH12 ARG A 39 12.071 -4.452 2.868 1.00 0.00 H new ATOM 0 HH21 ARG A 39 9.441 -2.842 4.580 1.00 0.00 H new ATOM 0 HH22 ARG A 39 11.192 -2.998 4.405 1.00 0.00 H new ATOM 577 N ASN A 40 7.832 -6.686 -4.005 1.00 0.00 N ATOM 578 CA ASN A 40 7.171 -7.570 -4.939 1.00 0.00 C ATOM 579 C ASN A 40 8.044 -8.796 -5.183 1.00 0.00 C ATOM 580 O ASN A 40 9.278 -8.672 -5.028 1.00 0.00 O ATOM 581 CB ASN A 40 6.921 -6.811 -6.247 1.00 0.00 C ATOM 582 CG ASN A 40 6.151 -7.606 -7.283 1.00 0.00 C ATOM 583 OD1 ASN A 40 6.636 -8.601 -7.823 1.00 0.00 O ATOM 584 ND2 ASN A 40 4.948 -7.155 -7.583 1.00 0.00 N ATOM 585 OXT ASN A 40 7.511 -9.875 -5.507 1.00 0.00 O ATOM 0 H ASN A 40 8.804 -6.482 -4.235 1.00 0.00 H new ATOM 0 HA ASN A 40 6.216 -7.903 -4.534 1.00 0.00 H new ATOM 0 HB2 ASN A 40 6.372 -5.896 -6.025 1.00 0.00 H new ATOM 0 HB3 ASN A 40 7.880 -6.513 -6.671 1.00 0.00 H new ATOM 0 HD21 ASN A 40 4.384 -7.634 -8.285 1.00 0.00 H new ATOM 0 HD22 ASN A 40 4.582 -6.327 -7.113 1.00 0.00 H new