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 Set 1.1: A 19 HIS : no HE2:sc= -0.116 K(o=-1.3,f=-6.7!) USER MOD Set 1.2: A 40 ASN : amide:sc= -1.21! C(o=-1.3!,f=-9.6!) USER MOD Single : A 2 THR OG1 : rot 30:sc= 0.366 USER MOD Single : A 7 SER OG : rot -15:sc= 0.499 USER MOD Single : A 10 ASN : amide:sc= -0.292 X(o=-0.29,f=-0.21) USER MOD Single : A 12 ASN :FLIP amide:sc= -0.427 F(o=-4.5!,f=-0.43) USER MOD Single : A 13 HIS : no HE2:sc= 0.606 K(o=0.61,f=-5.9!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 0.71 K(o=0.71,f=-9.4!) 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 ----------------------------------------------------------------- ATOM 13 N THR A 2 1.614 8.945 6.956 1.00 0.00 N ATOM 14 CA THR A 2 0.844 9.468 5.837 1.00 0.00 C ATOM 15 C THR A 2 1.642 9.400 4.541 1.00 0.00 C ATOM 16 O THR A 2 1.087 9.165 3.470 1.00 0.00 O ATOM 17 CB THR A 2 0.416 10.925 6.095 1.00 0.00 C ATOM 18 OG1 THR A 2 0.027 11.077 7.466 1.00 0.00 O ATOM 19 CG2 THR A 2 -0.743 11.321 5.194 1.00 0.00 C ATOM 0 HA THR A 2 -0.046 8.846 5.739 1.00 0.00 H new ATOM 0 HB THR A 2 1.263 11.574 5.875 1.00 0.00 H new ATOM 0 HG1 THR A 2 0.529 10.444 8.021 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.025 12.354 5.397 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.442 11.225 4.151 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.594 10.668 5.388 1.00 0.00 H new ATOM 27 N CYS A 3 2.943 9.602 4.660 1.00 0.00 N ATOM 28 CA CYS A 3 3.848 9.566 3.514 1.00 0.00 C ATOM 29 C CYS A 3 3.443 10.589 2.459 1.00 0.00 C ATOM 30 O CYS A 3 3.455 10.296 1.271 1.00 0.00 O ATOM 31 CB CYS A 3 3.872 8.168 2.896 1.00 0.00 C ATOM 32 SG CYS A 3 4.487 6.868 4.014 1.00 0.00 S ATOM 0 H CYS A 3 3.405 9.795 5.549 1.00 0.00 H new ATOM 0 HA CYS A 3 4.846 9.817 3.872 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.864 7.908 2.574 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.496 8.189 2.003 1.00 0.00 H new ATOM 37 N ASP A 4 3.081 11.789 2.898 1.00 0.00 N ATOM 38 CA ASP A 4 2.671 12.839 1.974 1.00 0.00 C ATOM 39 C ASP A 4 3.872 13.430 1.246 1.00 0.00 C ATOM 40 O ASP A 4 4.965 13.534 1.805 1.00 0.00 O ATOM 41 CB ASP A 4 1.893 13.938 2.698 1.00 0.00 C ATOM 42 CG ASP A 4 1.436 15.025 1.747 1.00 0.00 C ATOM 43 OD1 ASP A 4 1.105 14.699 0.587 1.00 0.00 O ATOM 44 OD2 ASP A 4 1.375 16.208 2.160 1.00 0.00 O ATOM 0 H ASP A 4 3.063 12.058 3.882 1.00 0.00 H new ATOM 0 HA ASP A 4 2.012 12.385 1.234 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.026 13.502 3.195 1.00 0.00 H new ATOM 0 HB3 ASP A 4 2.520 14.375 3.475 1.00 0.00 H new ATOM 49 N LEU A 5 3.665 13.796 -0.009 1.00 0.00 N ATOM 50 CA LEU A 5 4.723 14.357 -0.832 1.00 0.00 C ATOM 51 C LEU A 5 4.393 15.780 -1.250 1.00 0.00 C ATOM 52 O LEU A 5 5.242 16.672 -1.198 1.00 0.00 O ATOM 53 CB LEU A 5 4.929 13.469 -2.063 1.00 0.00 C ATOM 54 CG LEU A 5 6.219 13.677 -2.863 1.00 0.00 C ATOM 55 CD1 LEU A 5 6.455 12.474 -3.754 1.00 0.00 C ATOM 56 CD2 LEU A 5 6.151 14.937 -3.716 1.00 0.00 C ATOM 0 H LEU A 5 2.765 13.713 -0.483 1.00 0.00 H new ATOM 0 HA LEU A 5 5.644 14.390 -0.250 1.00 0.00 H new ATOM 0 HB2 LEU A 5 4.895 12.429 -1.740 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.085 13.621 -2.736 1.00 0.00 H new ATOM 0 HG LEU A 5 7.042 13.792 -2.158 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.372 12.618 -4.325 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.547 11.579 -3.139 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.615 12.359 -4.439 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.083 15.052 -4.269 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.320 14.857 -4.417 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.001 15.804 -3.073 1.00 0.00 H new ATOM 68 N ALA A 6 3.163 15.987 -1.677 1.00 0.00 N ATOM 69 CA ALA A 6 2.734 17.307 -2.124 1.00 0.00 C ATOM 70 C ALA A 6 1.261 17.565 -1.839 1.00 0.00 C ATOM 71 O ALA A 6 0.668 18.479 -2.412 1.00 0.00 O ATOM 72 CB ALA A 6 3.031 17.477 -3.603 1.00 0.00 C ATOM 0 H ALA A 6 2.443 15.266 -1.726 1.00 0.00 H new ATOM 0 HA ALA A 6 3.299 18.045 -1.555 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.707 18.466 -3.928 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.102 17.372 -3.773 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.497 16.715 -4.171 1.00 0.00 H new ATOM 78 N SER A 7 0.699 16.781 -0.927 1.00 0.00 N ATOM 79 CA SER A 7 -0.699 16.914 -0.490 1.00 0.00 C ATOM 80 C SER A 7 -1.733 16.573 -1.566 1.00 0.00 C ATOM 81 O SER A 7 -2.761 15.969 -1.256 1.00 0.00 O ATOM 82 CB SER A 7 -0.945 18.321 0.058 1.00 0.00 C ATOM 83 OG SER A 7 -0.024 18.623 1.095 1.00 0.00 O ATOM 0 H SER A 7 1.200 16.025 -0.461 1.00 0.00 H new ATOM 0 HA SER A 7 -0.839 16.172 0.296 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.849 19.052 -0.745 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.964 18.396 0.437 1.00 0.00 H new ATOM 0 HG SER A 7 0.402 17.797 1.405 1.00 0.00 H new ATOM 89 N ILE A 8 -1.482 16.975 -2.806 1.00 0.00 N ATOM 90 CA ILE A 8 -2.412 16.725 -3.901 1.00 0.00 C ATOM 91 C ILE A 8 -2.744 15.238 -4.021 1.00 0.00 C ATOM 92 O ILE A 8 -3.875 14.830 -3.757 1.00 0.00 O ATOM 93 CB ILE A 8 -1.850 17.237 -5.240 1.00 0.00 C ATOM 94 CG1 ILE A 8 -1.466 18.714 -5.126 1.00 0.00 C ATOM 95 CG2 ILE A 8 -2.869 17.033 -6.344 1.00 0.00 C ATOM 96 CD1 ILE A 8 -0.803 19.270 -6.367 1.00 0.00 C ATOM 0 H ILE A 8 -0.638 17.478 -3.079 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.327 17.271 -3.671 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.953 16.669 -5.486 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.362 19.297 -4.912 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.793 18.840 -4.278 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.462 17.398 -7.287 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.099 15.971 -6.435 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.780 17.582 -6.105 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -0.560 20.321 -6.210 1.00 0.00 H new ATOM 0 HD12 ILE A 8 0.111 18.713 -6.572 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.482 19.177 -7.215 1.00 0.00 H new ATOM 108 N PHE A 9 -1.759 14.429 -4.388 1.00 0.00 N ATOM 109 CA PHE A 9 -1.982 12.988 -4.500 1.00 0.00 C ATOM 110 C PHE A 9 -1.833 12.327 -3.140 1.00 0.00 C ATOM 111 O PHE A 9 -2.352 11.234 -2.907 1.00 0.00 O ATOM 112 CB PHE A 9 -1.058 12.335 -5.548 1.00 0.00 C ATOM 113 CG PHE A 9 0.386 12.774 -5.524 1.00 0.00 C ATOM 114 CD1 PHE A 9 1.107 12.826 -4.343 1.00 0.00 C ATOM 115 CD2 PHE A 9 1.025 13.121 -6.704 1.00 0.00 C ATOM 116 CE1 PHE A 9 2.430 13.219 -4.337 1.00 0.00 C ATOM 117 CE2 PHE A 9 2.350 13.514 -6.704 1.00 0.00 C ATOM 118 CZ PHE A 9 3.053 13.563 -5.519 1.00 0.00 C ATOM 0 H PHE A 9 -0.812 14.736 -4.611 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.003 12.836 -4.851 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.091 11.254 -5.409 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.463 12.541 -6.539 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.628 12.555 -3.414 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.480 13.084 -7.636 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.978 13.257 -3.407 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.834 13.782 -7.631 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.088 13.870 -5.516 1.00 0.00 H new ATOM 128 N ASN A 10 -1.112 13.013 -2.251 1.00 0.00 N ATOM 129 CA ASN A 10 -0.853 12.544 -0.882 1.00 0.00 C ATOM 130 C ASN A 10 -0.177 11.171 -0.901 1.00 0.00 C ATOM 131 O ASN A 10 -0.169 10.456 0.098 1.00 0.00 O ATOM 132 CB ASN A 10 -2.161 12.480 -0.081 1.00 0.00 C ATOM 133 CG ASN A 10 -1.939 12.381 1.422 1.00 0.00 C ATOM 134 OD1 ASN A 10 -1.433 13.308 2.050 1.00 0.00 O ATOM 135 ND2 ASN A 10 -2.322 11.259 2.009 1.00 0.00 N ATOM 0 H ASN A 10 -0.687 13.917 -2.459 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.181 13.254 -0.399 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -2.755 13.368 -0.296 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.742 11.620 -0.414 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -2.201 11.143 3.015 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.739 10.510 1.456 1.00 0.00 H new ATOM 142 N VAL A 11 0.378 10.823 -2.062 1.00 0.00 N ATOM 143 CA VAL A 11 1.055 9.552 -2.286 1.00 0.00 C ATOM 144 C VAL A 11 0.137 8.370 -2.065 1.00 0.00 C ATOM 145 O VAL A 11 -0.332 8.114 -0.959 1.00 0.00 O ATOM 146 CB VAL A 11 2.322 9.412 -1.421 1.00 0.00 C ATOM 147 CG1 VAL A 11 2.977 8.053 -1.623 1.00 0.00 C ATOM 148 CG2 VAL A 11 3.304 10.521 -1.749 1.00 0.00 C ATOM 0 H VAL A 11 0.368 11.427 -2.884 1.00 0.00 H new ATOM 0 HA VAL A 11 1.358 9.552 -3.333 1.00 0.00 H new ATOM 0 HB VAL A 11 2.029 9.494 -0.374 1.00 0.00 H new ATOM 0 HG11 VAL A 11 3.869 7.983 -1.000 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.276 7.266 -1.344 1.00 0.00 H new ATOM 0 HG13 VAL A 11 3.256 7.936 -2.670 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.196 10.412 -1.132 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.582 10.462 -2.801 1.00 0.00 H new ATOM 0 HG23 VAL A 11 2.841 11.488 -1.550 1.00 0.00 H new ATOM 158 N ASN A 12 -0.094 7.630 -3.136 1.00 0.00 N ATOM 159 CA ASN A 12 -0.933 6.438 -3.093 1.00 0.00 C ATOM 160 C ASN A 12 -0.195 5.291 -2.400 1.00 0.00 C ATOM 161 O ASN A 12 -0.278 4.135 -2.813 1.00 0.00 O ATOM 162 CB ASN A 12 -1.377 6.031 -4.511 1.00 0.00 C ATOM 163 CG ASN A 12 -0.226 5.653 -5.444 1.00 0.00 C ATOM 164 OD1 ASN A 12 1.007 5.899 -5.023 1.00 0.00 O flip ATOM 165 ND2 ASN A 12 -0.447 5.142 -6.543 1.00 0.00 N flip ATOM 0 H ASN A 12 0.292 7.835 -4.058 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.828 6.667 -2.515 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -2.062 5.186 -4.437 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.935 6.855 -4.956 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.407 4.965 -6.839 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.330 4.896 -7.157 1.00 0.00 H new ATOM 172 N HIS A 13 0.520 5.647 -1.337 1.00 0.00 N ATOM 173 CA HIS A 13 1.301 4.715 -0.528 1.00 0.00 C ATOM 174 C HIS A 13 0.431 3.563 -0.055 1.00 0.00 C ATOM 175 O HIS A 13 0.901 2.443 0.132 1.00 0.00 O ATOM 176 CB HIS A 13 1.925 5.450 0.677 1.00 0.00 C ATOM 177 CG HIS A 13 0.923 5.954 1.674 1.00 0.00 C ATOM 178 ND1 HIS A 13 0.038 6.972 1.397 1.00 0.00 N ATOM 179 CD2 HIS A 13 0.639 5.548 2.934 1.00 0.00 C ATOM 180 CE1 HIS A 13 -0.745 7.165 2.430 1.00 0.00 C ATOM 181 NE2 HIS A 13 -0.406 6.316 3.380 1.00 0.00 N ATOM 0 H HIS A 13 0.574 6.611 -1.007 1.00 0.00 H new ATOM 0 HA HIS A 13 2.104 4.308 -1.143 1.00 0.00 H new ATOM 0 HB2 HIS A 13 2.616 4.775 1.182 1.00 0.00 H new ATOM 0 HB3 HIS A 13 2.512 6.292 0.311 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -0.002 7.495 0.522 1.00 0.00 H new ATOM 0 HD2 HIS A 13 1.141 4.766 3.484 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -1.536 7.897 2.493 1.00 0.00 H new ATOM 190 N ALA A 14 -0.846 3.849 0.124 1.00 0.00 N ATOM 191 CA ALA A 14 -1.789 2.834 0.567 1.00 0.00 C ATOM 192 C ALA A 14 -2.136 1.885 -0.574 1.00 0.00 C ATOM 193 O ALA A 14 -2.188 0.668 -0.393 1.00 0.00 O ATOM 194 CB ALA A 14 -3.048 3.481 1.121 1.00 0.00 C ATOM 0 H ALA A 14 -1.254 4.771 -0.029 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.318 2.256 1.362 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.742 2.706 1.447 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.788 4.116 1.968 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.518 4.085 0.345 1.00 0.00 H new ATOM 200 N LEU A 15 -2.379 2.457 -1.746 1.00 0.00 N ATOM 201 CA LEU A 15 -2.739 1.690 -2.929 1.00 0.00 C ATOM 202 C LEU A 15 -1.575 0.852 -3.460 1.00 0.00 C ATOM 203 O LEU A 15 -1.760 -0.317 -3.808 1.00 0.00 O ATOM 204 CB LEU A 15 -3.242 2.635 -4.021 1.00 0.00 C ATOM 205 CG LEU A 15 -4.510 3.415 -3.671 1.00 0.00 C ATOM 206 CD1 LEU A 15 -4.873 4.374 -4.793 1.00 0.00 C ATOM 207 CD2 LEU A 15 -5.663 2.462 -3.392 1.00 0.00 C ATOM 0 H LEU A 15 -2.332 3.464 -1.902 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.529 0.996 -2.641 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.450 3.346 -4.257 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.429 2.054 -4.924 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.317 3.996 -2.769 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.778 4.920 -4.526 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.056 5.079 -4.948 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.046 3.812 -5.711 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.557 3.035 -3.145 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.855 1.854 -4.276 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.405 1.813 -2.555 1.00 0.00 H new ATOM 219 N CYS A 16 -0.388 1.445 -3.541 1.00 0.00 N ATOM 220 CA CYS A 16 0.777 0.729 -4.053 1.00 0.00 C ATOM 221 C CYS A 16 1.132 -0.448 -3.152 1.00 0.00 C ATOM 222 O CYS A 16 1.420 -1.543 -3.638 1.00 0.00 O ATOM 223 CB CYS A 16 1.978 1.666 -4.216 1.00 0.00 C ATOM 224 SG CYS A 16 2.592 2.405 -2.670 1.00 0.00 S ATOM 0 H CYS A 16 -0.207 2.409 -3.262 1.00 0.00 H new ATOM 0 HA CYS A 16 0.519 0.340 -5.038 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.791 1.112 -4.684 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.703 2.468 -4.901 1.00 0.00 H new ATOM 229 N ALA A 17 1.092 -0.226 -1.841 1.00 0.00 N ATOM 230 CA ALA A 17 1.396 -1.276 -0.879 1.00 0.00 C ATOM 231 C ALA A 17 0.353 -2.384 -0.953 1.00 0.00 C ATOM 232 O ALA A 17 0.684 -3.567 -0.862 1.00 0.00 O ATOM 233 CB ALA A 17 1.473 -0.708 0.528 1.00 0.00 C ATOM 0 H ALA A 17 0.852 0.673 -1.422 1.00 0.00 H new ATOM 0 HA ALA A 17 2.368 -1.700 -1.129 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.701 -1.509 1.232 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.257 0.048 0.573 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.517 -0.256 0.791 1.00 0.00 H new ATOM 239 N ALA A 18 -0.907 -1.985 -1.135 1.00 0.00 N ATOM 240 CA ALA A 18 -2.017 -2.928 -1.236 1.00 0.00 C ATOM 241 C ALA A 18 -1.775 -3.933 -2.356 1.00 0.00 C ATOM 242 O ALA A 18 -2.148 -5.101 -2.247 1.00 0.00 O ATOM 243 CB ALA A 18 -3.326 -2.189 -1.464 1.00 0.00 C ATOM 0 H ALA A 18 -1.183 -1.006 -1.216 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.084 -3.473 -0.295 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.142 -2.908 -1.537 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.512 -1.512 -0.630 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.264 -1.616 -2.389 1.00 0.00 H new ATOM 249 N HIS A 19 -1.126 -3.473 -3.424 1.00 0.00 N ATOM 250 CA HIS A 19 -0.809 -4.331 -4.558 1.00 0.00 C ATOM 251 C HIS A 19 0.010 -5.528 -4.089 1.00 0.00 C ATOM 252 O HIS A 19 -0.275 -6.669 -4.453 1.00 0.00 O ATOM 253 CB HIS A 19 -0.028 -3.541 -5.619 1.00 0.00 C ATOM 254 CG HIS A 19 0.273 -4.310 -6.875 1.00 0.00 C ATOM 255 ND1 HIS A 19 1.062 -5.446 -6.910 1.00 0.00 N ATOM 256 CD2 HIS A 19 -0.110 -4.089 -8.155 1.00 0.00 C ATOM 257 CE1 HIS A 19 1.148 -5.881 -8.151 1.00 0.00 C ATOM 258 NE2 HIS A 19 0.446 -5.078 -8.923 1.00 0.00 N ATOM 0 H HIS A 19 -0.810 -2.509 -3.525 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.738 -4.688 -5.002 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.598 -2.650 -5.882 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.911 -3.202 -5.182 1.00 0.00 H new ATOM 0 HD1 HIS A 19 1.508 -5.879 -6.101 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.737 -3.283 -8.505 1.00 0.00 H new ATOM 0 HE1 HIS A 19 1.701 -6.749 -8.479 1.00 0.00 H new ATOM 267 N CYS A 20 1.022 -5.256 -3.279 1.00 0.00 N ATOM 268 CA CYS A 20 1.886 -6.290 -2.751 1.00 0.00 C ATOM 269 C CYS A 20 1.147 -7.131 -1.717 1.00 0.00 C ATOM 270 O CYS A 20 1.227 -8.357 -1.737 1.00 0.00 O ATOM 271 CB CYS A 20 3.123 -5.643 -2.147 1.00 0.00 C ATOM 272 SG CYS A 20 3.993 -4.544 -3.311 1.00 0.00 S ATOM 0 H CYS A 20 1.263 -4.314 -2.972 1.00 0.00 H new ATOM 0 HA CYS A 20 2.191 -6.957 -3.557 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.833 -5.072 -1.265 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.807 -6.423 -1.812 1.00 0.00 H new ATOM 277 N ILE A 21 0.420 -6.461 -0.827 1.00 0.00 N ATOM 278 CA ILE A 21 -0.357 -7.132 0.215 1.00 0.00 C ATOM 279 C ILE A 21 -1.266 -8.204 -0.389 1.00 0.00 C ATOM 280 O ILE A 21 -1.430 -9.285 0.181 1.00 0.00 O ATOM 281 CB ILE A 21 -1.208 -6.122 1.019 1.00 0.00 C ATOM 282 CG1 ILE A 21 -0.305 -5.082 1.685 1.00 0.00 C ATOM 283 CG2 ILE A 21 -2.050 -6.841 2.066 1.00 0.00 C ATOM 284 CD1 ILE A 21 -1.062 -3.997 2.423 1.00 0.00 C ATOM 0 H ILE A 21 0.352 -5.443 -0.806 1.00 0.00 H new ATOM 0 HA ILE A 21 0.352 -7.607 0.893 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.881 -5.612 0.330 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.361 -5.587 2.385 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.324 -4.620 0.924 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.641 -6.112 2.621 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -2.716 -7.549 1.573 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.396 -7.376 2.754 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.354 -3.298 2.868 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.708 -3.464 1.725 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.670 -4.447 3.208 1.00 0.00 H new ATOM 296 N ALA A 22 -1.836 -7.901 -1.552 1.00 0.00 N ATOM 297 CA ALA A 22 -2.715 -8.832 -2.250 1.00 0.00 C ATOM 298 C ALA A 22 -1.982 -10.129 -2.595 1.00 0.00 C ATOM 299 O ALA A 22 -2.564 -11.212 -2.560 1.00 0.00 O ATOM 300 CB ALA A 22 -3.270 -8.186 -3.510 1.00 0.00 C ATOM 0 H ALA A 22 -1.703 -7.011 -2.033 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.543 -9.080 -1.586 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.925 -8.891 -4.022 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.836 -7.294 -3.242 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.448 -7.910 -4.170 1.00 0.00 H new ATOM 306 N ARG A 23 -0.695 -10.016 -2.912 1.00 0.00 N ATOM 307 CA ARG A 23 0.119 -11.182 -3.244 1.00 0.00 C ATOM 308 C ARG A 23 0.780 -11.745 -1.990 1.00 0.00 C ATOM 309 O ARG A 23 1.832 -12.378 -2.057 1.00 0.00 O ATOM 310 CB ARG A 23 1.181 -10.835 -4.299 1.00 0.00 C ATOM 311 CG ARG A 23 0.626 -10.692 -5.708 1.00 0.00 C ATOM 312 CD ARG A 23 -0.187 -9.421 -5.861 1.00 0.00 C ATOM 313 NE ARG A 23 -1.047 -9.446 -7.040 1.00 0.00 N ATOM 314 CZ ARG A 23 -1.893 -8.470 -7.357 1.00 0.00 C ATOM 315 NH1 ARG A 23 -1.951 -7.375 -6.608 1.00 0.00 N ATOM 316 NH2 ARG A 23 -2.677 -8.584 -8.421 1.00 0.00 N ATOM 0 H ARG A 23 -0.193 -9.129 -2.946 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.539 -11.942 -3.665 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.670 -9.903 -4.015 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.947 -11.610 -4.298 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.447 -10.688 -6.425 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.002 -11.554 -5.943 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.800 -9.276 -4.971 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.488 -8.567 -5.926 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.996 -10.258 -7.656 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.347 -7.283 -5.791 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.599 -6.626 -6.850 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.633 -9.423 -9.000 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.324 -7.833 -8.660 1.00 0.00 H new ATOM 330 N ARG A 24 0.130 -11.514 -0.853 1.00 0.00 N ATOM 331 CA ARG A 24 0.594 -11.984 0.452 1.00 0.00 C ATOM 332 C ARG A 24 1.894 -11.312 0.891 1.00 0.00 C ATOM 333 O ARG A 24 2.685 -11.897 1.629 1.00 0.00 O ATOM 334 CB ARG A 24 0.761 -13.504 0.457 1.00 0.00 C ATOM 335 CG ARG A 24 -0.536 -14.260 0.230 1.00 0.00 C ATOM 336 CD ARG A 24 -0.295 -15.756 0.198 1.00 0.00 C ATOM 337 NE ARG A 24 0.597 -16.135 -0.893 1.00 0.00 N ATOM 338 CZ ARG A 24 1.131 -17.345 -1.035 1.00 0.00 C ATOM 339 NH1 ARG A 24 0.880 -18.296 -0.145 1.00 0.00 N ATOM 340 NH2 ARG A 24 1.924 -17.599 -2.065 1.00 0.00 N ATOM 0 H ARG A 24 -0.744 -10.989 -0.810 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.175 -11.705 1.172 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.475 -13.785 -0.317 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.188 -13.811 1.412 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.245 -14.019 1.022 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -0.987 -13.941 -0.709 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.135 -16.076 1.147 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -1.247 -16.276 0.087 1.00 0.00 H new ATOM 0 HE ARG A 24 0.825 -15.427 -1.591 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.275 -18.101 0.653 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.292 -19.222 -0.258 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.124 -16.868 -2.747 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.335 -18.526 -2.176 1.00 0.00 H new ATOM 354 N TYR A 25 2.095 -10.071 0.478 1.00 0.00 N ATOM 355 CA TYR A 25 3.280 -9.328 0.882 1.00 0.00 C ATOM 356 C TYR A 25 2.906 -8.334 1.967 1.00 0.00 C ATOM 357 O TYR A 25 1.728 -8.032 2.161 1.00 0.00 O ATOM 358 CB TYR A 25 3.948 -8.613 -0.305 1.00 0.00 C ATOM 359 CG TYR A 25 4.728 -9.551 -1.196 1.00 0.00 C ATOM 360 CD1 TYR A 25 4.081 -10.380 -2.100 1.00 0.00 C ATOM 361 CD2 TYR A 25 6.112 -9.630 -1.111 1.00 0.00 C ATOM 362 CE1 TYR A 25 4.786 -11.262 -2.895 1.00 0.00 C ATOM 363 CE2 TYR A 25 6.826 -10.506 -1.906 1.00 0.00 C ATOM 364 CZ TYR A 25 6.157 -11.320 -2.795 1.00 0.00 C ATOM 365 OH TYR A 25 6.864 -12.203 -3.582 1.00 0.00 O ATOM 0 H TYR A 25 1.458 -9.559 -0.133 1.00 0.00 H new ATOM 0 HA TYR A 25 4.010 -10.038 1.272 1.00 0.00 H new ATOM 0 HB2 TYR A 25 3.183 -8.111 -0.897 1.00 0.00 H new ATOM 0 HB3 TYR A 25 4.617 -7.840 0.073 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.005 -10.335 -2.184 1.00 0.00 H new ATOM 0 HD2 TYR A 25 6.639 -8.997 -0.412 1.00 0.00 H new ATOM 0 HE1 TYR A 25 4.264 -11.902 -3.591 1.00 0.00 H new ATOM 0 HE2 TYR A 25 7.902 -10.553 -1.831 1.00 0.00 H new ATOM 0 HH TYR A 25 7.821 -12.118 -3.390 1.00 0.00 H new ATOM 375 N ARG A 26 3.901 -7.824 2.665 1.00 0.00 N ATOM 376 CA ARG A 26 3.666 -6.848 3.716 1.00 0.00 C ATOM 377 C ARG A 26 3.306 -5.527 3.070 1.00 0.00 C ATOM 378 O ARG A 26 2.425 -4.804 3.537 1.00 0.00 O ATOM 379 CB ARG A 26 4.899 -6.667 4.613 1.00 0.00 C ATOM 380 CG ARG A 26 4.978 -7.622 5.799 1.00 0.00 C ATOM 381 CD ARG A 26 5.682 -8.931 5.455 1.00 0.00 C ATOM 382 NE ARG A 26 4.853 -9.823 4.644 1.00 0.00 N ATOM 383 CZ ARG A 26 3.739 -10.417 5.073 1.00 0.00 C ATOM 384 NH1 ARG A 26 3.353 -10.295 6.339 1.00 0.00 N ATOM 385 NH2 ARG A 26 3.027 -11.164 4.243 1.00 0.00 N ATOM 0 H ARG A 26 4.881 -8.068 2.525 1.00 0.00 H new ATOM 0 HA ARG A 26 2.853 -7.205 4.349 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.794 -6.793 4.004 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.910 -5.644 4.988 1.00 0.00 H new ATOM 0 HG2 ARG A 26 5.506 -7.134 6.618 1.00 0.00 H new ATOM 0 HG3 ARG A 26 3.970 -7.838 6.154 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.605 -8.712 4.918 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.963 -9.441 6.377 1.00 0.00 H new ATOM 0 HE ARG A 26 5.148 -10.003 3.684 1.00 0.00 H new ATOM 0 HH11 ARG A 26 3.910 -9.743 6.991 1.00 0.00 H new ATOM 0 HH12 ARG A 26 2.499 -10.753 6.658 1.00 0.00 H new ATOM 0 HH21 ARG A 26 3.331 -11.284 3.277 1.00 0.00 H new ATOM 0 HH22 ARG A 26 2.175 -11.619 4.570 1.00 0.00 H new ATOM 399 N GLY A 27 3.996 -5.230 1.980 1.00 0.00 N ATOM 400 CA GLY A 27 3.754 -4.008 1.258 1.00 0.00 C ATOM 401 C GLY A 27 5.037 -3.382 0.772 1.00 0.00 C ATOM 402 O GLY A 27 5.769 -3.982 -0.013 1.00 0.00 O ATOM 0 H GLY A 27 4.725 -5.822 1.583 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.103 -4.211 0.407 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.227 -3.304 1.902 1.00 0.00 H new ATOM 406 N GLY A 28 5.305 -2.181 1.242 1.00 0.00 N ATOM 407 CA GLY A 28 6.496 -1.465 0.854 1.00 0.00 C ATOM 408 C GLY A 28 7.043 -0.645 1.995 1.00 0.00 C ATOM 409 O GLY A 28 7.042 -1.091 3.144 1.00 0.00 O ATOM 0 H GLY A 28 4.707 -1.680 1.898 1.00 0.00 H new ATOM 0 HA2 GLY A 28 7.254 -2.172 0.517 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.271 -0.812 0.010 1.00 0.00 H new ATOM 413 N TYR A 29 7.479 0.563 1.676 1.00 0.00 N ATOM 414 CA TYR A 29 8.014 1.489 2.663 1.00 0.00 C ATOM 415 C TYR A 29 8.320 2.820 1.997 1.00 0.00 C ATOM 416 O TYR A 29 8.892 2.865 0.907 1.00 0.00 O ATOM 417 CB TYR A 29 9.268 0.922 3.355 1.00 0.00 C ATOM 418 CG TYR A 29 10.430 0.609 2.431 1.00 0.00 C ATOM 419 CD1 TYR A 29 11.377 1.576 2.117 1.00 0.00 C ATOM 420 CD2 TYR A 29 10.579 -0.657 1.879 1.00 0.00 C ATOM 421 CE1 TYR A 29 12.438 1.290 1.281 1.00 0.00 C ATOM 422 CE2 TYR A 29 11.635 -0.950 1.041 1.00 0.00 C ATOM 423 CZ TYR A 29 12.563 0.028 0.746 1.00 0.00 C ATOM 424 OH TYR A 29 13.624 -0.259 -0.086 1.00 0.00 O ATOM 0 H TYR A 29 7.472 0.930 0.724 1.00 0.00 H new ATOM 0 HA TYR A 29 7.262 1.638 3.438 1.00 0.00 H new ATOM 0 HB2 TYR A 29 9.604 1.637 4.106 1.00 0.00 H new ATOM 0 HB3 TYR A 29 8.990 0.011 3.885 1.00 0.00 H new ATOM 0 HD1 TYR A 29 11.282 2.568 2.534 1.00 0.00 H new ATOM 0 HD2 TYR A 29 9.856 -1.425 2.110 1.00 0.00 H new ATOM 0 HE1 TYR A 29 13.166 2.053 1.048 1.00 0.00 H new ATOM 0 HE2 TYR A 29 11.735 -1.939 0.618 1.00 0.00 H new ATOM 0 HH TYR A 29 13.568 -1.193 -0.378 1.00 0.00 H new ATOM 434 N CYS A 30 7.926 3.897 2.643 1.00 0.00 N ATOM 435 CA CYS A 30 8.153 5.223 2.111 1.00 0.00 C ATOM 436 C CYS A 30 9.587 5.647 2.390 1.00 0.00 C ATOM 437 O CYS A 30 10.003 5.744 3.546 1.00 0.00 O ATOM 438 CB CYS A 30 7.165 6.206 2.741 1.00 0.00 C ATOM 439 SG CYS A 30 5.447 5.594 2.762 1.00 0.00 S ATOM 0 H CYS A 30 7.444 3.879 3.542 1.00 0.00 H new ATOM 0 HA CYS A 30 7.996 5.218 1.032 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.479 6.420 3.763 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.201 7.147 2.192 1.00 0.00 H new ATOM 444 N ASN A 31 10.348 5.880 1.333 1.00 0.00 N ATOM 445 CA ASN A 31 11.742 6.280 1.473 1.00 0.00 C ATOM 446 C ASN A 31 11.839 7.778 1.761 1.00 0.00 C ATOM 447 O ASN A 31 10.840 8.416 2.102 1.00 0.00 O ATOM 448 CB ASN A 31 12.534 5.906 0.212 1.00 0.00 C ATOM 449 CG ASN A 31 12.222 6.796 -0.977 1.00 0.00 C ATOM 450 OD1 ASN A 31 11.079 7.182 -1.192 1.00 0.00 O ATOM 451 ND2 ASN A 31 13.236 7.111 -1.765 1.00 0.00 N ATOM 0 H ASN A 31 10.026 5.800 0.369 1.00 0.00 H new ATOM 0 HA ASN A 31 12.179 5.745 2.317 1.00 0.00 H new ATOM 0 HB2 ASN A 31 13.600 5.963 0.430 1.00 0.00 H new ATOM 0 HB3 ASN A 31 12.318 4.871 -0.051 1.00 0.00 H new ATOM 0 HD21 ASN A 31 13.081 7.696 -2.586 1.00 0.00 H new ATOM 0 HD22 ASN A 31 14.173 6.769 -1.551 1.00 0.00 H new ATOM 458 N SER A 32 13.038 8.332 1.629 1.00 0.00 N ATOM 459 CA SER A 32 13.267 9.749 1.884 1.00 0.00 C ATOM 460 C SER A 32 12.424 10.624 0.951 1.00 0.00 C ATOM 461 O SER A 32 11.885 11.649 1.367 1.00 0.00 O ATOM 462 CB SER A 32 14.755 10.068 1.712 1.00 0.00 C ATOM 463 OG SER A 32 15.064 11.383 2.143 1.00 0.00 O ATOM 0 H SER A 32 13.872 7.818 1.345 1.00 0.00 H new ATOM 0 HA SER A 32 12.965 9.969 2.908 1.00 0.00 H new ATOM 0 HB2 SER A 32 15.349 9.351 2.279 1.00 0.00 H new ATOM 0 HB3 SER A 32 15.033 9.954 0.664 1.00 0.00 H new ATOM 0 HG SER A 32 16.022 11.551 2.020 1.00 0.00 H new ATOM 469 N LYS A 33 12.317 10.216 -0.309 1.00 0.00 N ATOM 470 CA LYS A 33 11.545 10.968 -1.297 1.00 0.00 C ATOM 471 C LYS A 33 10.051 10.651 -1.227 1.00 0.00 C ATOM 472 O LYS A 33 9.280 11.121 -2.064 1.00 0.00 O ATOM 473 CB LYS A 33 12.067 10.675 -2.705 1.00 0.00 C ATOM 474 CG LYS A 33 13.415 11.306 -3.010 1.00 0.00 C ATOM 475 CD LYS A 33 13.321 12.823 -3.068 1.00 0.00 C ATOM 476 CE LYS A 33 14.650 13.448 -3.452 1.00 0.00 C ATOM 477 NZ LYS A 33 14.570 14.930 -3.536 1.00 0.00 N ATOM 0 H LYS A 33 12.754 9.369 -0.672 1.00 0.00 H new ATOM 0 HA LYS A 33 11.670 12.026 -1.067 1.00 0.00 H new ATOM 0 HB2 LYS A 33 12.145 9.596 -2.835 1.00 0.00 H new ATOM 0 HB3 LYS A 33 11.338 11.031 -3.433 1.00 0.00 H new ATOM 0 HG2 LYS A 33 14.136 11.014 -2.246 1.00 0.00 H new ATOM 0 HG3 LYS A 33 13.788 10.927 -3.961 1.00 0.00 H new ATOM 0 HD2 LYS A 33 12.559 13.114 -3.790 1.00 0.00 H new ATOM 0 HD3 LYS A 33 13.004 13.206 -2.098 1.00 0.00 H new ATOM 0 HE2 LYS A 33 15.407 13.168 -2.719 1.00 0.00 H new ATOM 0 HE3 LYS A 33 14.973 13.048 -4.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 15.500 15.313 -3.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 13.867 15.200 -4.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 14.287 15.315 -2.612 1.00 0.00 H new ATOM 491 N ALA A 34 9.653 9.858 -0.231 1.00 0.00 N ATOM 492 CA ALA A 34 8.251 9.466 -0.043 1.00 0.00 C ATOM 493 C ALA A 34 7.723 8.706 -1.258 1.00 0.00 C ATOM 494 O ALA A 34 6.553 8.824 -1.625 1.00 0.00 O ATOM 495 CB ALA A 34 7.378 10.680 0.254 1.00 0.00 C ATOM 0 H ALA A 34 10.288 9.470 0.466 1.00 0.00 H new ATOM 0 HA ALA A 34 8.208 8.798 0.817 1.00 0.00 H new ATOM 0 HB1 ALA A 34 6.345 10.361 0.389 1.00 0.00 H new ATOM 0 HB2 ALA A 34 7.729 11.167 1.164 1.00 0.00 H new ATOM 0 HB3 ALA A 34 7.435 11.382 -0.578 1.00 0.00 H new ATOM 501 N VAL A 35 8.595 7.917 -1.866 1.00 0.00 N ATOM 502 CA VAL A 35 8.238 7.120 -3.025 1.00 0.00 C ATOM 503 C VAL A 35 7.474 5.876 -2.588 1.00 0.00 C ATOM 504 O VAL A 35 7.736 5.319 -1.518 1.00 0.00 O ATOM 505 CB VAL A 35 9.491 6.721 -3.840 1.00 0.00 C ATOM 506 CG1 VAL A 35 9.133 5.791 -4.990 1.00 0.00 C ATOM 507 CG2 VAL A 35 10.191 7.964 -4.366 1.00 0.00 C ATOM 0 H VAL A 35 9.566 7.812 -1.570 1.00 0.00 H new ATOM 0 HA VAL A 35 7.599 7.725 -3.669 1.00 0.00 H new ATOM 0 HB VAL A 35 10.167 6.184 -3.175 1.00 0.00 H new ATOM 0 HG11 VAL A 35 10.036 5.530 -5.542 1.00 0.00 H new ATOM 0 HG12 VAL A 35 8.674 4.884 -4.595 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.432 6.291 -5.658 1.00 0.00 H new ATOM 0 HG21 VAL A 35 11.071 7.671 -4.938 1.00 0.00 H new ATOM 0 HG22 VAL A 35 9.509 8.521 -5.009 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.495 8.592 -3.529 1.00 0.00 H new ATOM 517 N CYS A 36 6.521 5.464 -3.408 1.00 0.00 N ATOM 518 CA CYS A 36 5.689 4.310 -3.132 1.00 0.00 C ATOM 519 C CYS A 36 6.436 2.993 -3.346 1.00 0.00 C ATOM 520 O CYS A 36 6.029 2.171 -4.170 1.00 0.00 O ATOM 521 CB CYS A 36 4.471 4.361 -4.039 1.00 0.00 C ATOM 522 SG CYS A 36 2.884 4.350 -3.159 1.00 0.00 S ATOM 0 H CYS A 36 6.303 5.927 -4.291 1.00 0.00 H new ATOM 0 HA CYS A 36 5.394 4.345 -2.083 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.527 5.260 -4.653 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.502 3.509 -4.718 1.00 0.00 H new ATOM 527 N VAL A 37 7.516 2.789 -2.603 1.00 0.00 N ATOM 528 CA VAL A 37 8.289 1.561 -2.711 1.00 0.00 C ATOM 529 C VAL A 37 7.445 0.389 -2.212 1.00 0.00 C ATOM 530 O VAL A 37 6.689 0.535 -1.253 1.00 0.00 O ATOM 531 CB VAL A 37 9.607 1.637 -1.908 1.00 0.00 C ATOM 532 CG1 VAL A 37 10.473 0.415 -2.170 1.00 0.00 C ATOM 533 CG2 VAL A 37 10.367 2.913 -2.243 1.00 0.00 C ATOM 0 H VAL A 37 7.875 3.457 -1.921 1.00 0.00 H new ATOM 0 HA VAL A 37 8.552 1.417 -3.759 1.00 0.00 H new ATOM 0 HB VAL A 37 9.356 1.654 -0.847 1.00 0.00 H new ATOM 0 HG11 VAL A 37 11.395 0.492 -1.594 1.00 0.00 H new ATOM 0 HG12 VAL A 37 9.933 -0.484 -1.873 1.00 0.00 H new ATOM 0 HG13 VAL A 37 10.713 0.360 -3.232 1.00 0.00 H new ATOM 0 HG21 VAL A 37 11.292 2.947 -1.667 1.00 0.00 H new ATOM 0 HG22 VAL A 37 10.601 2.928 -3.307 1.00 0.00 H new ATOM 0 HG23 VAL A 37 9.753 3.778 -1.995 1.00 0.00 H new ATOM 543 N CYS A 38 7.555 -0.752 -2.875 1.00 0.00 N ATOM 544 CA CYS A 38 6.783 -1.929 -2.517 1.00 0.00 C ATOM 545 C CYS A 38 7.553 -3.184 -2.909 1.00 0.00 C ATOM 546 O CYS A 38 8.341 -3.161 -3.856 1.00 0.00 O ATOM 547 CB CYS A 38 5.422 -1.881 -3.215 1.00 0.00 C ATOM 548 SG CYS A 38 4.089 -2.768 -2.348 1.00 0.00 S ATOM 0 H CYS A 38 8.178 -0.887 -3.671 1.00 0.00 H new ATOM 0 HA CYS A 38 6.617 -1.949 -1.440 1.00 0.00 H new ATOM 0 HB2 CYS A 38 5.127 -0.838 -3.335 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.527 -2.300 -4.216 1.00 0.00 H new ATOM 553 N ARG A 39 7.354 -4.265 -2.164 1.00 0.00 N ATOM 554 CA ARG A 39 8.058 -5.508 -2.430 1.00 0.00 C ATOM 555 C ARG A 39 7.467 -6.225 -3.634 1.00 0.00 C ATOM 556 O ARG A 39 8.034 -6.186 -4.729 1.00 0.00 O ATOM 557 CB ARG A 39 8.004 -6.411 -1.198 1.00 0.00 C ATOM 558 CG ARG A 39 8.523 -5.750 0.067 1.00 0.00 C ATOM 559 CD ARG A 39 9.929 -5.217 -0.111 1.00 0.00 C ATOM 560 NE ARG A 39 10.504 -4.765 1.152 1.00 0.00 N ATOM 561 CZ ARG A 39 11.766 -4.362 1.289 1.00 0.00 C ATOM 562 NH1 ARG A 39 12.571 -4.320 0.233 1.00 0.00 N ATOM 563 NH2 ARG A 39 12.214 -3.984 2.479 1.00 0.00 N ATOM 0 H ARG A 39 6.711 -4.303 -1.373 1.00 0.00 H new ATOM 0 HA ARG A 39 9.098 -5.271 -2.656 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.974 -6.728 -1.035 1.00 0.00 H new ATOM 0 HB3 ARG A 39 8.587 -7.311 -1.392 1.00 0.00 H new ATOM 0 HG2 ARG A 39 7.858 -4.934 0.349 1.00 0.00 H new ATOM 0 HG3 ARG A 39 8.508 -6.470 0.885 1.00 0.00 H new ATOM 0 HD2 ARG A 39 10.561 -5.995 -0.539 1.00 0.00 H new ATOM 0 HD3 ARG A 39 9.916 -4.390 -0.821 1.00 0.00 H new ATOM 0 HE ARG A 39 9.905 -4.757 1.977 1.00 0.00 H new ATOM 0 HH11 ARG A 39 12.223 -4.597 -0.685 1.00 0.00 H new ATOM 0 HH12 ARG A 39 13.537 -4.011 0.340 1.00 0.00 H new ATOM 0 HH21 ARG A 39 11.592 -4.002 3.287 1.00 0.00 H new ATOM 0 HH22 ARG A 39 13.180 -3.675 2.586 1.00 0.00 H new ATOM 577 N ASN A 40 6.327 -6.873 -3.413 1.00 0.00 N ATOM 578 CA ASN A 40 5.616 -7.617 -4.445 1.00 0.00 C ATOM 579 C ASN A 40 6.510 -8.693 -5.067 1.00 0.00 C ATOM 580 O ASN A 40 7.588 -8.974 -4.501 1.00 0.00 O ATOM 581 CB ASN A 40 5.090 -6.678 -5.528 1.00 0.00 C ATOM 582 CG ASN A 40 3.844 -7.221 -6.189 1.00 0.00 C ATOM 583 OD1 ASN A 40 2.783 -7.311 -5.566 1.00 0.00 O ATOM 584 ND2 ASN A 40 3.954 -7.583 -7.449 1.00 0.00 N ATOM 585 OXT ASN A 40 6.139 -9.252 -6.116 1.00 0.00 O ATOM 0 H ASN A 40 5.867 -6.896 -2.503 1.00 0.00 H new ATOM 0 HA ASN A 40 4.768 -8.110 -3.970 1.00 0.00 H new ATOM 0 HB2 ASN A 40 4.873 -5.704 -5.090 1.00 0.00 H new ATOM 0 HB3 ASN A 40 5.863 -6.524 -6.281 1.00 0.00 H new ATOM 0 HD21 ASN A 40 3.144 -7.954 -7.946 1.00 0.00 H new ATOM 0 HD22 ASN A 40 4.849 -7.493 -7.929 1.00 0.00 H new