USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 274 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 17 CYS SG : rot 62:sc= -3.24! USER MOD Set 1.2: A 33 CYS SG : rot -142:sc= -6.69! USER MOD Set 2.1: A 10 CYS SG : rot 7:sc= -4.26! USER MOD Set 2.2: A 23 CYS SG : rot -120:sc= -3.15! USER MOD Set 2.3: A 31 HIS :FLIP no HE2:sc= 0.162! C(o=-19!,f=-7.3!) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.0279 X(o=-0.028,f=0) USER MOD Single : A 3 CYS SG : rot 180:sc= 0.219 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -144:sc= -0.366 (180deg=-2.24!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 CYS SG : rot -19:sc= -5.82! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 152:sc=-0.00449 (180deg=-0.721) USER MOD Single : A 27 ASN : amide:sc= -0.122 X(o=-0.12,f=0.16) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -62.692 -8.067 -11.193 1.00 0.00 N HETATM 2 CA PCA A 1 -62.325 -6.720 -11.716 1.00 0.00 C HETATM 3 CB PCA A 1 -61.393 -6.912 -12.925 1.00 0.00 C HETATM 4 CG PCA A 1 -61.204 -8.422 -13.112 1.00 0.00 C HETATM 5 CD PCA A 1 -62.030 -9.119 -12.013 1.00 0.00 C HETATM 6 OE PCA A 1 -62.564 -10.198 -12.255 1.00 0.00 O HETATM 7 C PCA A 1 -63.568 -5.940 -12.107 1.00 0.00 C HETATM 8 O PCA A 1 -64.034 -6.037 -13.241 1.00 0.00 O HETATM 0 H2 PCA A 1 -61.829 -8.585 -10.931 1.00 0.00 H new HETATM 0 HA PCA A 1 -61.813 -6.146 -10.944 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -61.825 -6.464 -13.820 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -60.434 -6.422 -12.754 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -61.539 -8.733 -14.102 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -60.151 -8.692 -13.032 1.00 0.00 H new ATOM 15 N GLN A 2 -64.074 -5.117 -11.185 1.00 0.00 N ATOM 16 CA GLN A 2 -65.261 -4.321 -11.437 1.00 0.00 C ATOM 17 C GLN A 2 -65.385 -3.235 -10.373 1.00 0.00 C ATOM 18 O GLN A 2 -66.031 -3.449 -9.349 1.00 0.00 O ATOM 19 CB GLN A 2 -66.490 -5.228 -11.431 1.00 0.00 C ATOM 20 CG GLN A 2 -67.748 -4.379 -11.603 1.00 0.00 C ATOM 21 CD GLN A 2 -68.730 -5.054 -12.552 1.00 0.00 C ATOM 22 OE1 GLN A 2 -69.812 -5.465 -12.139 1.00 0.00 O ATOM 23 NE2 GLN A 2 -68.349 -5.164 -13.827 1.00 0.00 N ATOM 0 H GLN A 2 -63.673 -4.990 -10.256 1.00 0.00 H new ATOM 0 HA GLN A 2 -65.185 -3.841 -12.413 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -66.419 -5.960 -12.235 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -66.539 -5.786 -10.496 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -68.221 -4.222 -10.634 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -67.479 -3.396 -11.990 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -67.440 -4.806 -14.120 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -68.967 -5.605 -14.508 1.00 0.00 H new ATOM 32 N CYS A 3 -64.616 -2.154 -10.531 1.00 0.00 N ATOM 33 CA CYS A 3 -64.548 -1.112 -9.535 1.00 0.00 C ATOM 34 C CYS A 3 -65.759 -0.165 -9.683 1.00 0.00 C ATOM 35 O CYS A 3 -66.827 -0.749 -9.952 1.00 0.00 O ATOM 36 CB CYS A 3 -63.240 -0.340 -9.645 1.00 0.00 C ATOM 37 SG CYS A 3 -62.735 0.005 -11.360 1.00 0.00 S ATOM 0 H CYS A 3 -64.032 -1.989 -11.351 1.00 0.00 H new ATOM 0 HA CYS A 3 -64.580 -1.570 -8.547 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -63.339 0.603 -9.108 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -62.451 -0.907 -9.150 1.00 0.00 H new ATOM 0 HG CYS A 3 -61.615 0.666 -11.358 1.00 0.00 H new ATOM 42 N VAL A 4 -65.690 0.943 -8.912 1.00 0.00 N ATOM 43 CA VAL A 4 -66.966 1.509 -8.417 1.00 0.00 C ATOM 44 C VAL A 4 -66.663 2.732 -7.575 1.00 0.00 C ATOM 45 O VAL A 4 -66.084 2.609 -6.495 1.00 0.00 O ATOM 46 CB VAL A 4 -67.662 0.386 -7.652 1.00 0.00 C ATOM 47 CG1 VAL A 4 -68.079 0.837 -6.257 1.00 0.00 C ATOM 48 CG2 VAL A 4 -68.912 -0.042 -8.426 1.00 0.00 C ATOM 0 H VAL A 4 -64.838 1.432 -8.635 1.00 0.00 H new ATOM 0 HA VAL A 4 -67.631 1.850 -9.210 1.00 0.00 H new ATOM 0 HB VAL A 4 -66.962 -0.444 -7.551 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -68.571 0.013 -5.740 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -67.197 1.143 -5.695 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -68.767 1.678 -6.337 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -69.416 -0.844 -7.887 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -69.587 0.808 -8.526 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -68.624 -0.395 -9.416 1.00 0.00 H new ATOM 58 N LYS A 5 -66.901 3.924 -8.135 1.00 0.00 N ATOM 59 CA LYS A 5 -66.452 5.157 -7.512 1.00 0.00 C ATOM 60 C LYS A 5 -67.308 6.324 -7.996 1.00 0.00 C ATOM 61 O LYS A 5 -67.355 6.582 -9.199 1.00 0.00 O ATOM 62 CB LYS A 5 -64.982 5.387 -7.858 1.00 0.00 C ATOM 63 CG LYS A 5 -64.771 5.157 -9.352 1.00 0.00 C ATOM 64 CD LYS A 5 -64.013 6.341 -9.947 1.00 0.00 C ATOM 65 CE LYS A 5 -64.585 6.667 -11.326 1.00 0.00 C ATOM 66 NZ LYS A 5 -64.431 8.100 -11.632 1.00 0.00 N ATOM 0 H LYS A 5 -67.401 4.052 -9.015 1.00 0.00 H new ATOM 0 HA LYS A 5 -66.555 5.083 -6.429 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -64.688 6.402 -7.590 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -64.351 4.710 -7.282 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -64.212 4.235 -9.514 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -65.732 5.039 -9.852 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -64.098 7.208 -9.292 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -62.952 6.105 -10.028 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -64.077 6.072 -12.085 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -65.640 6.395 -11.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -64.826 8.298 -12.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -64.936 8.664 -10.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -63.422 8.351 -11.621 1.00 0.00 H new ATOM 80 N LYS A 6 -67.717 7.185 -7.058 1.00 0.00 N ATOM 81 CA LYS A 6 -68.362 8.440 -7.399 1.00 0.00 C ATOM 82 C LYS A 6 -69.787 8.177 -7.874 1.00 0.00 C ATOM 83 O LYS A 6 -69.998 7.819 -9.031 1.00 0.00 O ATOM 84 CB LYS A 6 -67.553 9.152 -8.482 1.00 0.00 C ATOM 85 CG LYS A 6 -67.235 10.574 -8.032 1.00 0.00 C ATOM 86 CD LYS A 6 -66.643 11.357 -9.200 1.00 0.00 C ATOM 87 CE LYS A 6 -67.466 12.623 -9.435 1.00 0.00 C ATOM 88 NZ LYS A 6 -68.908 12.328 -9.392 1.00 0.00 N ATOM 0 H LYS A 6 -67.609 7.027 -6.056 1.00 0.00 H new ATOM 0 HA LYS A 6 -68.406 9.080 -6.518 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -66.630 8.607 -8.678 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -68.115 9.172 -9.416 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -68.140 11.064 -7.673 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -66.532 10.555 -7.200 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -65.606 11.619 -8.988 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -66.639 10.741 -10.099 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -67.220 13.367 -8.677 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -67.208 13.055 -10.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -69.404 12.920 -10.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -69.064 11.325 -9.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -69.276 12.531 -8.441 1.00 0.00 H new ATOM 102 N ASP A 7 -70.767 8.538 -7.035 1.00 0.00 N ATOM 103 CA ASP A 7 -72.157 8.246 -7.340 1.00 0.00 C ATOM 104 C ASP A 7 -72.322 6.755 -7.613 1.00 0.00 C ATOM 105 O ASP A 7 -73.377 6.334 -8.087 1.00 0.00 O ATOM 106 CB ASP A 7 -72.590 9.070 -8.554 1.00 0.00 C ATOM 107 CG ASP A 7 -72.645 10.552 -8.206 1.00 0.00 C ATOM 108 OD1 ASP A 7 -73.464 10.897 -7.328 1.00 0.00 O ATOM 109 OD2 ASP A 7 -71.890 11.314 -8.848 1.00 0.00 O ATOM 0 H ASP A 7 -70.617 9.027 -6.152 1.00 0.00 H new ATOM 0 HA ASP A 7 -72.787 8.511 -6.491 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -71.892 8.910 -9.376 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -73.569 8.735 -8.897 1.00 0.00 H new ATOM 114 N GLU A 8 -71.370 5.951 -7.133 1.00 0.00 N ATOM 115 CA GLU A 8 -71.504 4.506 -7.173 1.00 0.00 C ATOM 116 C GLU A 8 -72.057 4.008 -5.840 1.00 0.00 C ATOM 117 O GLU A 8 -72.644 4.790 -5.093 1.00 0.00 O ATOM 118 CB GLU A 8 -70.148 3.873 -7.466 1.00 0.00 C ATOM 119 CG GLU A 8 -69.927 3.810 -8.976 1.00 0.00 C ATOM 120 CD GLU A 8 -71.046 3.031 -9.657 1.00 0.00 C ATOM 121 OE1 GLU A 8 -70.986 1.784 -9.597 1.00 0.00 O ATOM 122 OE2 GLU A 8 -71.928 3.699 -10.238 1.00 0.00 O ATOM 0 H GLU A 8 -70.501 6.283 -6.714 1.00 0.00 H new ATOM 0 HA GLU A 8 -72.197 4.222 -7.965 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -69.355 4.455 -6.996 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -70.104 2.871 -7.040 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -69.881 4.820 -9.383 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -68.968 3.337 -9.188 1.00 0.00 H new ATOM 129 N LEU A 9 -72.085 2.684 -5.670 1.00 0.00 N ATOM 130 CA LEU A 9 -72.748 2.077 -4.529 1.00 0.00 C ATOM 131 C LEU A 9 -71.706 1.585 -3.532 1.00 0.00 C ATOM 132 O LEU A 9 -70.962 0.651 -3.828 1.00 0.00 O ATOM 133 CB LEU A 9 -73.622 0.920 -5.012 1.00 0.00 C ATOM 134 CG LEU A 9 -75.084 1.357 -5.023 1.00 0.00 C ATOM 135 CD1 LEU A 9 -75.565 1.491 -6.465 1.00 0.00 C ATOM 136 CD2 LEU A 9 -75.932 0.313 -4.300 1.00 0.00 C ATOM 0 H LEU A 9 -71.655 2.018 -6.311 1.00 0.00 H new ATOM 0 HA LEU A 9 -73.380 2.813 -4.032 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -73.316 0.612 -6.012 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -73.494 0.057 -4.359 1.00 0.00 H new ATOM 0 HG LEU A 9 -75.179 2.318 -4.517 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -76.609 1.803 -6.473 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -74.960 2.235 -6.983 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -75.470 0.530 -6.971 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -76.977 0.624 -4.307 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -75.836 -0.648 -4.806 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -75.589 0.216 -3.270 1.00 0.00 H new ATOM 148 N CYS A 10 -71.750 2.118 -2.309 1.00 0.00 N ATOM 149 CA CYS A 10 -70.886 1.654 -1.241 1.00 0.00 C ATOM 150 C CYS A 10 -71.088 0.159 -1.025 1.00 0.00 C ATOM 151 O CYS A 10 -72.198 -0.345 -1.182 1.00 0.00 O ATOM 152 CB CYS A 10 -71.197 2.433 0.040 1.00 0.00 C ATOM 153 SG CYS A 10 -72.435 1.640 1.105 1.00 0.00 S ATOM 0 H CYS A 10 -72.380 2.874 -2.041 1.00 0.00 H new ATOM 0 HA CYS A 10 -69.844 1.824 -1.511 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -70.275 2.563 0.607 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -71.549 3.429 -0.229 1.00 0.00 H new ATOM 0 HG CYS A 10 -72.719 0.461 0.636 1.00 0.00 H new ATOM 158 N ILE A 11 -70.037 -0.525 -0.566 1.00 0.00 N ATOM 159 CA ILE A 11 -70.136 -1.931 -0.219 1.00 0.00 C ATOM 160 C ILE A 11 -69.218 -2.234 0.960 1.00 0.00 C ATOM 161 O ILE A 11 -68.079 -2.653 0.756 1.00 0.00 O ATOM 162 CB ILE A 11 -69.763 -2.780 -1.430 1.00 0.00 C ATOM 163 CG1 ILE A 11 -70.668 -2.429 -2.605 1.00 0.00 C ATOM 164 CG2 ILE A 11 -69.909 -4.259 -1.088 1.00 0.00 C ATOM 165 CD1 ILE A 11 -70.359 -3.352 -3.781 1.00 0.00 C ATOM 0 H ILE A 11 -69.110 -0.121 -0.429 1.00 0.00 H new ATOM 0 HA ILE A 11 -71.159 -2.169 0.071 1.00 0.00 H new ATOM 0 HB ILE A 11 -68.728 -2.577 -1.704 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -71.714 -2.530 -2.315 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -70.517 -1.389 -2.896 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -69.641 -4.861 -1.956 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -69.249 -4.507 -0.257 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -70.941 -4.467 -0.806 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -71.007 -3.100 -4.621 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -69.317 -3.229 -4.076 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -70.532 -4.387 -3.487 1.00 0.00 H new ATOM 177 N PRO A 12 -69.776 -2.239 2.173 1.00 0.00 N ATOM 178 CA PRO A 12 -68.924 -2.297 3.373 1.00 0.00 C ATOM 179 C PRO A 12 -68.634 -3.739 3.731 1.00 0.00 C ATOM 180 O PRO A 12 -69.492 -4.433 4.276 1.00 0.00 O ATOM 181 CB PRO A 12 -69.697 -1.579 4.491 1.00 0.00 C ATOM 182 CG PRO A 12 -71.034 -1.114 3.893 1.00 0.00 C ATOM 183 CD PRO A 12 -71.050 -1.550 2.421 1.00 0.00 C ATOM 0 HA PRO A 12 -67.960 -1.814 3.212 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -69.865 -2.249 5.334 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -69.128 -0.729 4.868 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -71.871 -1.555 4.434 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -71.136 -0.032 3.975 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -71.893 -2.211 2.222 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -71.159 -0.688 1.763 1.00 0.00 H new ATOM 191 N TYR A 13 -67.422 -4.206 3.419 1.00 0.00 N ATOM 192 CA TYR A 13 -67.019 -5.564 3.731 1.00 0.00 C ATOM 193 C TYR A 13 -65.529 -5.738 3.463 1.00 0.00 C ATOM 194 O TYR A 13 -64.750 -5.930 4.395 1.00 0.00 O ATOM 195 CB TYR A 13 -67.836 -6.541 2.877 1.00 0.00 C ATOM 196 CG TYR A 13 -68.160 -7.831 3.597 1.00 0.00 C ATOM 197 CD1 TYR A 13 -68.781 -7.793 4.852 1.00 0.00 C ATOM 198 CD2 TYR A 13 -67.841 -9.061 3.010 1.00 0.00 C ATOM 199 CE1 TYR A 13 -69.082 -8.986 5.520 1.00 0.00 C ATOM 200 CE2 TYR A 13 -68.142 -10.255 3.678 1.00 0.00 C ATOM 201 CZ TYR A 13 -68.763 -10.218 4.934 1.00 0.00 C ATOM 202 OH TYR A 13 -69.056 -11.380 5.584 1.00 0.00 O ATOM 0 H TYR A 13 -66.705 -3.654 2.948 1.00 0.00 H new ATOM 0 HA TYR A 13 -67.205 -5.770 4.785 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -68.765 -6.059 2.572 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -67.282 -6.769 1.967 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -69.028 -6.844 5.304 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -67.363 -9.090 2.042 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -69.560 -8.957 6.488 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -67.896 -11.204 3.225 1.00 0.00 H new ATOM 0 HH TYR A 13 -68.769 -12.142 5.038 1.00 0.00 H new ATOM 212 N TYR A 14 -65.121 -5.526 2.210 1.00 0.00 N ATOM 213 CA TYR A 14 -63.719 -5.581 1.843 1.00 0.00 C ATOM 214 C TYR A 14 -63.558 -5.297 0.355 1.00 0.00 C ATOM 215 O TYR A 14 -62.833 -6.009 -0.337 1.00 0.00 O ATOM 216 CB TYR A 14 -63.163 -6.966 2.191 1.00 0.00 C ATOM 217 CG TYR A 14 -61.672 -6.959 2.451 1.00 0.00 C ATOM 218 CD1 TYR A 14 -60.873 -5.945 1.908 1.00 0.00 C ATOM 219 CD2 TYR A 14 -61.094 -7.966 3.233 1.00 0.00 C ATOM 220 CE1 TYR A 14 -59.493 -5.939 2.148 1.00 0.00 C ATOM 221 CE2 TYR A 14 -59.713 -7.960 3.473 1.00 0.00 C ATOM 222 CZ TYR A 14 -58.913 -6.946 2.931 1.00 0.00 C ATOM 223 OH TYR A 14 -57.570 -6.939 3.165 1.00 0.00 O ATOM 0 H TYR A 14 -65.750 -5.314 1.436 1.00 0.00 H new ATOM 0 HA TYR A 14 -63.164 -4.824 2.397 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -63.678 -7.346 3.073 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -63.380 -7.654 1.374 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -61.320 -5.169 1.305 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -61.712 -8.747 3.651 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -58.876 -5.158 1.729 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -59.266 -8.737 4.076 1.00 0.00 H new ATOM 0 HH TYR A 14 -57.332 -7.706 3.727 1.00 0.00 H new ATOM 233 N LEU A 15 -64.330 -4.335 -0.155 1.00 0.00 N ATOM 234 CA LEU A 15 -64.343 -4.037 -1.576 1.00 0.00 C ATOM 235 C LEU A 15 -63.726 -2.662 -1.815 1.00 0.00 C ATOM 236 O LEU A 15 -63.044 -2.461 -2.818 1.00 0.00 O ATOM 237 CB LEU A 15 -65.780 -4.084 -2.093 1.00 0.00 C ATOM 238 CG LEU A 15 -65.889 -5.127 -3.202 1.00 0.00 C ATOM 239 CD1 LEU A 15 -65.896 -6.523 -2.586 1.00 0.00 C ATOM 240 CD2 LEU A 15 -67.182 -4.908 -3.982 1.00 0.00 C ATOM 0 H LEU A 15 -64.954 -3.751 0.403 1.00 0.00 H new ATOM 0 HA LEU A 15 -63.755 -4.779 -2.116 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -66.462 -4.330 -1.279 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -66.074 -3.105 -2.470 1.00 0.00 H new ATOM 0 HG LEU A 15 -65.038 -5.031 -3.877 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -65.974 -7.269 -3.377 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -64.972 -6.680 -2.029 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -66.747 -6.619 -1.912 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -67.260 -5.653 -4.774 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -68.034 -5.004 -3.309 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -67.177 -3.910 -4.421 1.00 0.00 H new ATOM 252 N ASP A 16 -63.822 -1.786 -0.811 1.00 0.00 N ATOM 253 CA ASP A 16 -63.131 -0.510 -0.844 1.00 0.00 C ATOM 254 C ASP A 16 -63.302 0.136 -2.214 1.00 0.00 C ATOM 255 O ASP A 16 -62.455 -0.042 -3.088 1.00 0.00 O ATOM 256 CB ASP A 16 -61.650 -0.730 -0.531 1.00 0.00 C ATOM 257 CG ASP A 16 -61.483 -1.487 0.780 1.00 0.00 C ATOM 258 OD1 ASP A 16 -61.981 -2.632 0.840 1.00 0.00 O ATOM 259 OD2 ASP A 16 -60.832 -0.920 1.684 1.00 0.00 O ATOM 0 H ASP A 16 -64.374 -1.944 0.032 1.00 0.00 H new ATOM 0 HA ASP A 16 -63.555 0.159 -0.095 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -61.181 -1.288 -1.341 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -61.140 0.231 -0.469 1.00 0.00 H new ATOM 264 N CYS A 17 -64.307 1.008 -2.341 1.00 0.00 N ATOM 265 CA CYS A 17 -64.474 1.804 -3.544 1.00 0.00 C ATOM 266 C CYS A 17 -63.164 2.505 -3.883 1.00 0.00 C ATOM 267 O CYS A 17 -62.222 2.473 -3.094 1.00 0.00 O ATOM 268 CB CYS A 17 -65.594 2.826 -3.328 1.00 0.00 C ATOM 269 SG CYS A 17 -65.397 4.348 -4.298 1.00 0.00 S ATOM 0 H CYS A 17 -65.012 1.175 -1.623 1.00 0.00 H new ATOM 0 HA CYS A 17 -64.746 1.157 -4.378 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -66.548 2.365 -3.584 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -65.638 3.084 -2.270 1.00 0.00 H new ATOM 0 HG CYS A 17 -65.415 4.060 -5.566 1.00 0.00 H new ATOM 274 N CYS A 18 -63.059 3.004 -5.117 1.00 0.00 N ATOM 275 CA CYS A 18 -61.843 3.644 -5.580 1.00 0.00 C ATOM 276 C CYS A 18 -61.573 4.899 -4.759 1.00 0.00 C ATOM 277 O CYS A 18 -62.426 5.779 -4.671 1.00 0.00 O ATOM 278 CB CYS A 18 -61.986 3.992 -7.066 1.00 0.00 C ATOM 279 SG CYS A 18 -62.924 2.765 -8.019 1.00 0.00 S ATOM 0 H CYS A 18 -63.808 2.973 -5.809 1.00 0.00 H new ATOM 0 HA CYS A 18 -61.000 2.964 -5.456 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -62.476 4.961 -7.157 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -60.993 4.095 -7.503 1.00 0.00 H new ATOM 0 HG CYS A 18 -62.955 1.641 -7.367 1.00 0.00 H new ATOM 284 N GLU A 19 -60.365 5.000 -4.203 1.00 0.00 N ATOM 285 CA GLU A 19 -59.976 6.161 -3.425 1.00 0.00 C ATOM 286 C GLU A 19 -59.708 7.337 -4.357 1.00 0.00 C ATOM 287 O GLU A 19 -59.304 7.128 -5.501 1.00 0.00 O ATOM 288 CB GLU A 19 -58.730 5.827 -2.605 1.00 0.00 C ATOM 289 CG GLU A 19 -58.959 4.523 -1.844 1.00 0.00 C ATOM 290 CD GLU A 19 -59.794 4.767 -0.592 1.00 0.00 C ATOM 291 OE1 GLU A 19 -60.691 5.634 -0.672 1.00 0.00 O ATOM 292 OE2 GLU A 19 -59.599 3.998 0.374 1.00 0.00 O ATOM 0 H GLU A 19 -59.642 4.285 -4.282 1.00 0.00 H new ATOM 0 HA GLU A 19 -60.781 6.437 -2.744 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -57.864 5.731 -3.261 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -58.513 6.635 -1.907 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -59.464 3.804 -2.489 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -58.000 4.085 -1.567 1.00 0.00 H new ATOM 299 N PRO A 20 -60.106 8.542 -3.945 1.00 0.00 N ATOM 300 CA PRO A 20 -60.366 8.805 -2.521 1.00 0.00 C ATOM 301 C PRO A 20 -61.812 8.496 -2.190 1.00 0.00 C ATOM 302 O PRO A 20 -62.136 8.192 -1.042 1.00 0.00 O ATOM 303 CB PRO A 20 -60.038 10.288 -2.283 1.00 0.00 C ATOM 304 CG PRO A 20 -59.614 10.882 -3.636 1.00 0.00 C ATOM 305 CD PRO A 20 -59.670 9.747 -4.668 1.00 0.00 C ATOM 0 HA PRO A 20 -59.754 8.174 -1.876 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -60.906 10.815 -1.886 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -59.239 10.392 -1.549 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -60.279 11.697 -3.924 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -58.608 11.298 -3.575 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -60.365 9.989 -5.472 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -58.693 9.592 -5.126 1.00 0.00 H new ATOM 313 N LEU A 21 -62.681 8.507 -3.206 1.00 0.00 N ATOM 314 CA LEU A 21 -64.065 8.105 -3.029 1.00 0.00 C ATOM 315 C LEU A 21 -64.118 6.798 -2.245 1.00 0.00 C ATOM 316 O LEU A 21 -63.167 6.018 -2.293 1.00 0.00 O ATOM 317 CB LEU A 21 -64.730 7.944 -4.394 1.00 0.00 C ATOM 318 CG LEU A 21 -64.641 9.258 -5.164 1.00 0.00 C ATOM 319 CD1 LEU A 21 -64.762 8.980 -6.661 1.00 0.00 C ATOM 320 CD2 LEU A 21 -65.774 10.183 -4.729 1.00 0.00 C ATOM 0 H LEU A 21 -62.443 8.791 -4.156 1.00 0.00 H new ATOM 0 HA LEU A 21 -64.604 8.870 -2.469 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -64.242 7.148 -4.956 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -65.773 7.653 -4.270 1.00 0.00 H new ATOM 0 HG LEU A 21 -63.683 9.734 -4.957 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -64.698 9.919 -7.212 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -63.954 8.320 -6.975 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -65.720 8.503 -6.866 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -65.709 11.121 -5.280 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -66.732 9.706 -4.935 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -65.691 10.383 -3.661 1.00 0.00 H new ATOM 332 N GLU A 22 -65.107 6.679 -1.356 1.00 0.00 N ATOM 333 CA GLU A 22 -65.161 5.572 -0.418 1.00 0.00 C ATOM 334 C GLU A 22 -66.605 5.105 -0.257 1.00 0.00 C ATOM 335 O GLU A 22 -67.426 5.361 -1.139 1.00 0.00 O ATOM 336 CB GLU A 22 -64.576 6.006 0.924 1.00 0.00 C ATOM 337 CG GLU A 22 -65.009 7.437 1.238 1.00 0.00 C ATOM 338 CD GLU A 22 -64.577 7.838 2.644 1.00 0.00 C ATOM 339 OE1 GLU A 22 -63.368 8.117 2.801 1.00 0.00 O ATOM 340 OE2 GLU A 22 -65.487 8.045 3.476 1.00 0.00 O ATOM 0 H GLU A 22 -65.879 7.340 -1.272 1.00 0.00 H new ATOM 0 HA GLU A 22 -64.570 4.739 -0.798 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -64.913 5.333 1.713 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -63.488 5.944 0.894 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -64.573 8.121 0.510 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -66.092 7.522 1.147 1.00 0.00 H new ATOM 347 N CYS A 23 -66.831 4.199 0.698 1.00 0.00 N ATOM 348 CA CYS A 23 -68.108 3.516 0.819 1.00 0.00 C ATOM 349 C CYS A 23 -68.751 3.866 2.154 1.00 0.00 C ATOM 350 O CYS A 23 -68.165 3.612 3.205 1.00 0.00 O ATOM 351 CB CYS A 23 -67.876 2.006 0.695 1.00 0.00 C ATOM 352 SG CYS A 23 -68.845 0.996 1.851 1.00 0.00 S ATOM 0 H CYS A 23 -66.140 3.926 1.397 1.00 0.00 H new ATOM 0 HA CYS A 23 -68.785 3.834 0.026 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -68.113 1.698 -0.323 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -66.817 1.800 0.852 1.00 0.00 H new ATOM 0 HG CYS A 23 -68.041 0.307 2.605 1.00 0.00 H new ATOM 357 N LYS A 24 -70.023 4.271 2.115 1.00 0.00 N ATOM 358 CA LYS A 24 -70.764 4.575 3.324 1.00 0.00 C ATOM 359 C LYS A 24 -72.259 4.419 3.069 1.00 0.00 C ATOM 360 O LYS A 24 -72.730 4.695 1.967 1.00 0.00 O ATOM 361 CB LYS A 24 -70.438 5.998 3.775 1.00 0.00 C ATOM 362 CG LYS A 24 -70.538 6.083 5.295 1.00 0.00 C ATOM 363 CD LYS A 24 -69.140 6.011 5.902 1.00 0.00 C ATOM 364 CE LYS A 24 -69.079 4.857 6.902 1.00 0.00 C ATOM 365 NZ LYS A 24 -69.820 5.187 8.131 1.00 0.00 N ATOM 0 H LYS A 24 -70.555 4.394 1.253 1.00 0.00 H new ATOM 0 HA LYS A 24 -70.477 3.881 4.114 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -69.435 6.274 3.450 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -71.128 6.705 3.314 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -71.025 7.014 5.587 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -71.154 5.268 5.676 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -68.398 5.866 5.117 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -68.899 6.951 6.399 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -69.497 3.957 6.451 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -68.040 4.637 7.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -69.764 4.388 8.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -69.404 6.033 8.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -70.816 5.373 7.896 1.00 0.00 H new ATOM 379 N LYS A 25 -73.021 4.180 4.140 1.00 0.00 N ATOM 380 CA LYS A 25 -74.458 4.013 4.029 1.00 0.00 C ATOM 381 C LYS A 25 -75.151 5.353 4.261 1.00 0.00 C ATOM 382 O LYS A 25 -75.018 5.931 5.339 1.00 0.00 O ATOM 383 CB LYS A 25 -74.928 2.982 5.054 1.00 0.00 C ATOM 384 CG LYS A 25 -75.155 1.642 4.360 1.00 0.00 C ATOM 385 CD LYS A 25 -76.184 0.830 5.143 1.00 0.00 C ATOM 386 CE LYS A 25 -75.470 -0.009 6.201 1.00 0.00 C ATOM 387 NZ LYS A 25 -75.201 0.790 7.409 1.00 0.00 N ATOM 0 H LYS A 25 -72.659 4.099 5.090 1.00 0.00 H new ATOM 0 HA LYS A 25 -74.712 3.659 3.030 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -74.185 2.873 5.844 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -75.850 3.319 5.528 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -75.503 1.803 3.340 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -74.217 1.092 4.293 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -76.905 1.496 5.617 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -76.744 0.183 4.467 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -76.082 -0.873 6.460 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -74.533 -0.392 5.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -75.172 0.165 8.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -74.286 1.275 7.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -75.955 1.496 7.534 1.00 0.00 H new ATOM 401 N VAL A 26 -76.050 5.722 3.345 1.00 0.00 N ATOM 402 CA VAL A 26 -76.921 6.867 3.552 1.00 0.00 C ATOM 403 C VAL A 26 -78.124 6.446 4.390 1.00 0.00 C ATOM 404 O VAL A 26 -78.608 7.230 5.205 1.00 0.00 O ATOM 405 CB VAL A 26 -77.369 7.413 2.198 1.00 0.00 C ATOM 406 CG1 VAL A 26 -78.392 8.525 2.411 1.00 0.00 C ATOM 407 CG2 VAL A 26 -76.160 7.967 1.449 1.00 0.00 C ATOM 0 H VAL A 26 -76.189 5.241 2.456 1.00 0.00 H new ATOM 0 HA VAL A 26 -76.384 7.652 4.085 1.00 0.00 H new ATOM 0 HB VAL A 26 -77.822 6.612 1.614 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -78.712 8.915 1.445 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -79.255 8.128 2.946 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -77.941 9.327 2.995 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -76.478 8.357 0.482 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -75.707 8.768 2.032 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -75.430 7.172 1.297 1.00 0.00 H new ATOM 417 N ASN A 27 -78.453 5.153 4.345 1.00 0.00 N ATOM 418 CA ASN A 27 -79.472 4.593 5.214 1.00 0.00 C ATOM 419 C ASN A 27 -79.388 3.071 5.199 1.00 0.00 C ATOM 420 O ASN A 27 -78.517 2.505 4.542 1.00 0.00 O ATOM 421 CB ASN A 27 -80.850 5.063 4.747 1.00 0.00 C ATOM 422 CG ASN A 27 -81.647 5.642 5.910 1.00 0.00 C ATOM 423 OD1 ASN A 27 -81.357 6.745 6.369 1.00 0.00 O ATOM 424 ND2 ASN A 27 -82.527 4.825 6.494 1.00 0.00 N ATOM 0 H ASN A 27 -78.023 4.479 3.712 1.00 0.00 H new ATOM 0 HA ASN A 27 -79.311 4.935 6.236 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -80.737 5.816 3.967 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -81.395 4.227 4.307 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -82.990 5.108 7.358 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -82.736 3.918 6.076 1.00 0.00 H new ATOM 431 N TRP A 28 -80.363 2.415 5.831 1.00 0.00 N ATOM 432 CA TRP A 28 -80.436 0.967 5.821 1.00 0.00 C ATOM 433 C TRP A 28 -81.281 0.488 4.648 1.00 0.00 C ATOM 434 O TRP A 28 -81.565 -0.707 4.551 1.00 0.00 O ATOM 435 CB TRP A 28 -81.034 0.484 7.149 1.00 0.00 C ATOM 436 CG TRP A 28 -80.943 -0.996 7.367 1.00 0.00 C ATOM 437 CD1 TRP A 28 -80.135 -1.838 6.698 1.00 0.00 C ATOM 438 CD2 TRP A 28 -81.685 -1.820 8.320 1.00 0.00 C ATOM 439 NE1 TRP A 28 -80.469 -3.139 7.018 1.00 0.00 N ATOM 440 CE2 TRP A 28 -81.390 -3.184 8.047 1.00 0.00 C ATOM 441 CE3 TRP A 28 -82.592 -1.560 9.359 1.00 0.00 C ATOM 442 CZ2 TRP A 28 -81.962 -4.230 8.782 1.00 0.00 C ATOM 443 CZ3 TRP A 28 -83.178 -2.597 10.096 1.00 0.00 C ATOM 444 CH2 TRP A 28 -82.861 -3.934 9.816 1.00 0.00 C ATOM 0 H TRP A 28 -81.110 2.871 6.355 1.00 0.00 H new ATOM 0 HA TRP A 28 -79.434 0.553 5.707 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -80.525 0.992 7.969 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -82.082 0.781 7.191 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -79.349 -1.543 6.018 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -80.085 -3.962 6.554 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -82.844 -0.537 9.596 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -81.713 -5.256 8.554 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -83.878 -2.365 10.885 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -83.307 -4.731 10.393 1.00 0.00 H new ATOM 455 N TRP A 29 -81.494 1.365 3.663 1.00 0.00 N ATOM 456 CA TRP A 29 -82.079 0.958 2.396 1.00 0.00 C ATOM 457 C TRP A 29 -81.290 1.576 1.248 1.00 0.00 C ATOM 458 O TRP A 29 -81.874 1.919 0.220 1.00 0.00 O ATOM 459 CB TRP A 29 -83.543 1.409 2.350 1.00 0.00 C ATOM 460 CG TRP A 29 -84.237 1.398 3.679 1.00 0.00 C ATOM 461 CD1 TRP A 29 -84.343 2.446 4.516 1.00 0.00 C ATOM 462 CD2 TRP A 29 -84.924 0.286 4.335 1.00 0.00 C ATOM 463 NE1 TRP A 29 -84.858 2.014 5.722 1.00 0.00 N ATOM 464 CE2 TRP A 29 -85.275 0.697 5.649 1.00 0.00 C ATOM 465 CE3 TRP A 29 -85.260 -1.026 3.967 1.00 0.00 C ATOM 466 CZ2 TRP A 29 -85.937 -0.153 6.544 1.00 0.00 C ATOM 467 CZ3 TRP A 29 -85.914 -1.890 4.854 1.00 0.00 C ATOM 468 CH2 TRP A 29 -86.260 -1.457 6.142 1.00 0.00 C ATOM 0 H TRP A 29 -81.268 2.358 3.725 1.00 0.00 H new ATOM 0 HA TRP A 29 -82.040 -0.127 2.298 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -83.587 2.418 1.939 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -84.089 0.761 1.664 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -84.069 3.464 4.282 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -84.923 2.592 6.560 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -85.008 -1.377 2.977 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -86.196 0.192 7.534 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -86.153 -2.896 4.544 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -86.772 -2.124 6.820 1.00 0.00 H new ATOM 479 N ASP A 30 -80.026 1.921 1.514 1.00 0.00 N ATOM 480 CA ASP A 30 -79.235 2.691 0.571 1.00 0.00 C ATOM 481 C ASP A 30 -77.749 2.453 0.822 1.00 0.00 C ATOM 482 O ASP A 30 -77.272 2.703 1.929 1.00 0.00 O ATOM 483 CB ASP A 30 -79.576 4.174 0.718 1.00 0.00 C ATOM 484 CG ASP A 30 -80.995 4.452 0.239 1.00 0.00 C ATOM 485 OD1 ASP A 30 -81.227 4.277 -0.977 1.00 0.00 O ATOM 486 OD2 ASP A 30 -81.828 4.792 1.105 1.00 0.00 O ATOM 0 H ASP A 30 -79.537 1.676 2.375 1.00 0.00 H new ATOM 0 HA ASP A 30 -79.465 2.374 -0.446 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -79.474 4.474 1.761 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -78.869 4.773 0.144 1.00 0.00 H new ATOM 491 N HIS A 31 -76.995 2.235 -0.259 1.00 0.00 N ATOM 492 CA HIS A 31 -75.543 2.228 -0.188 1.00 0.00 C ATOM 493 C HIS A 31 -74.982 3.172 -1.247 1.00 0.00 C ATOM 494 O HIS A 31 -75.539 3.251 -2.343 1.00 0.00 O ATOM 495 CB HIS A 31 -75.035 0.803 -0.412 1.00 0.00 C ATOM 496 CG HIS A 31 -75.252 -0.083 0.788 1.00 0.00 C ATOM 497 ND1 HIS A 31 -74.484 -0.292 1.913 1.00 0.00 N flip ATOM 498 CD2 HIS A 31 -76.198 -1.096 0.789 1.00 0.00 C flip ATOM 499 CE1 HIS A 31 -74.910 -1.456 2.555 1.00 0.00 C flip ATOM 500 NE2 HIS A 31 -75.857 -1.962 1.758 1.00 0.00 N flip ATOM 0 H HIS A 31 -77.372 2.062 -1.191 1.00 0.00 H new ATOM 0 HA HIS A 31 -75.213 2.568 0.794 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -75.542 0.371 -1.275 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -73.972 0.833 -0.650 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -73.723 0.310 2.227 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -77.052 -1.175 0.132 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -74.553 -1.860 3.491 1.00 0.00 H new ATOM 508 N LYS A 32 -74.060 4.048 -0.836 1.00 0.00 N ATOM 509 CA LYS A 32 -73.623 5.141 -1.687 1.00 0.00 C ATOM 510 C LYS A 32 -72.161 5.470 -1.402 1.00 0.00 C ATOM 511 O LYS A 32 -71.783 5.612 -0.239 1.00 0.00 O ATOM 512 CB LYS A 32 -74.510 6.360 -1.440 1.00 0.00 C ATOM 513 CG LYS A 32 -74.857 7.012 -2.774 1.00 0.00 C ATOM 514 CD LYS A 32 -75.938 8.068 -2.560 1.00 0.00 C ATOM 515 CE LYS A 32 -77.284 7.379 -2.340 1.00 0.00 C ATOM 516 NZ LYS A 32 -77.955 7.116 -3.624 1.00 0.00 N ATOM 0 H LYS A 32 -73.608 4.016 0.078 1.00 0.00 H new ATOM 0 HA LYS A 32 -73.709 4.849 -2.733 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -75.421 6.062 -0.921 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -73.995 7.074 -0.797 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -73.968 7.469 -3.209 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -75.205 6.258 -3.480 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -75.690 8.689 -1.699 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -75.992 8.729 -3.425 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -77.134 6.441 -1.805 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -77.920 8.005 -1.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -78.867 6.648 -3.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -78.117 8.015 -4.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -77.356 6.500 -4.209 1.00 0.00 H new ATOM 530 N CYS A 33 -71.428 5.856 -2.451 1.00 0.00 N ATOM 531 CA CYS A 33 -70.086 6.384 -2.292 1.00 0.00 C ATOM 532 C CYS A 33 -70.151 7.818 -1.777 1.00 0.00 C ATOM 533 O CYS A 33 -71.224 8.292 -1.409 1.00 0.00 O ATOM 534 CB CYS A 33 -69.358 6.326 -3.639 1.00 0.00 C ATOM 535 SG CYS A 33 -69.548 4.741 -4.504 1.00 0.00 S ATOM 0 H CYS A 33 -71.750 5.809 -3.418 1.00 0.00 H new ATOM 0 HA CYS A 33 -69.537 5.784 -1.566 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -69.731 7.126 -4.278 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -68.297 6.516 -3.477 1.00 0.00 H new ATOM 0 HG CYS A 33 -68.431 4.431 -5.093 1.00 0.00 H new ATOM 540 N ILE A 34 -68.980 8.420 -1.555 1.00 0.00 N ATOM 541 CA ILE A 34 -68.900 9.726 -0.922 1.00 0.00 C ATOM 542 C ILE A 34 -67.753 10.508 -1.558 1.00 0.00 C ATOM 543 O ILE A 34 -67.590 10.454 -2.778 1.00 0.00 O ATOM 544 CB ILE A 34 -68.711 9.571 0.581 1.00 0.00 C ATOM 545 CG1 ILE A 34 -69.335 8.272 1.076 1.00 0.00 C ATOM 546 CG2 ILE A 34 -69.365 10.748 1.304 1.00 0.00 C ATOM 547 CD1 ILE A 34 -68.405 7.103 0.764 1.00 0.00 C ATOM 0 H ILE A 34 -68.077 8.018 -1.807 1.00 0.00 H new ATOM 0 HA ILE A 34 -69.827 10.278 -1.075 1.00 0.00 H new ATOM 0 HB ILE A 34 -67.642 9.549 0.791 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -69.515 8.330 2.150 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -70.303 8.117 0.599 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -69.229 10.635 2.380 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -68.903 11.679 0.975 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -70.430 10.770 1.074 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -68.854 6.176 1.119 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -68.248 7.041 -0.313 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -67.448 7.257 1.262 1.00 0.00 H new ATOM 559 N GLY A 35 -67.144 11.413 -0.789 1.00 0.00 N ATOM 560 CA GLY A 35 -66.154 12.329 -1.324 1.00 0.00 C ATOM 561 C GLY A 35 -66.842 13.558 -1.902 1.00 0.00 C ATOM 562 O GLY A 35 -66.105 14.453 -2.369 1.00 0.00 O ATOM 563 OXT GLY A 35 -68.089 13.594 -1.836 1.00 0.00 O ATOM 0 H GLY A 35 -67.325 11.525 0.209 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -65.459 12.626 -0.538 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -65.567 11.833 -2.097 1.00 0.00 H new TER 567 GLY A 35