USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 281 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 10 SER OG : rot 160:sc= 0.0168 USER MOD Set 1.2: A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ 150:sc= -0.106 (180deg=-0.295) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.043) USER MOD Single : A 8 LYS NZ :NH3+ 166:sc= -0.0099 (180deg=-0.177) USER MOD Single : A 9 HIS : no HD1:sc= -0.0635 X(o=-0.063,f=-0.45) USER MOD Single : A 12 GLN : amide:sc= -3.99! C(o=-4!,f=-8.5!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 164:sc= -0.0605 (180deg=-0.316) USER MOD Single : A 19 LYS NZ :NH3+ 170:sc= -0.0106 (180deg=-0.155) USER MOD Single : A 22 MET CE :methyl 163:sc= 0 (180deg=-0.191) USER MOD Single : A 29 ASN : amide:sc= -3.31! K(o=-3.3!,f=-0.41) USER MOD Single : A 31 LYS NZ :NH3+ -130:sc= 0.751 (180deg=-0.00179) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -169:sc= 1.28 (180deg=1.14) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.280 -9.191 -3.194 1.00 0.00 N ATOM 2 CA VAL A 1 -4.970 -7.756 -3.375 1.00 0.00 C ATOM 3 C VAL A 1 -3.471 -7.514 -3.330 1.00 0.00 C ATOM 4 O VAL A 1 -2.689 -8.437 -3.104 1.00 0.00 O ATOM 5 CB VAL A 1 -5.660 -6.877 -2.313 1.00 0.00 C ATOM 6 CG1 VAL A 1 -7.140 -6.736 -2.613 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.453 -7.450 -0.922 1.00 0.00 C ATOM 0 H1 VAL A 1 -6.207 -9.290 -2.733 1.00 0.00 H new ATOM 0 H2 VAL A 1 -5.302 -9.661 -4.121 1.00 0.00 H new ATOM 0 H3 VAL A 1 -4.549 -9.632 -2.600 1.00 0.00 H new ATOM 0 HA VAL A 1 -5.354 -7.475 -4.356 1.00 0.00 H new ATOM 0 HB VAL A 1 -5.206 -5.887 -2.347 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -7.608 -6.112 -1.851 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -7.270 -6.274 -3.591 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -7.607 -7.721 -2.612 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -5.948 -6.813 -0.189 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -5.875 -8.454 -0.875 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -4.386 -7.495 -0.702 1.00 0.00 H new ATOM 19 N GLY A 2 -3.076 -6.267 -3.531 1.00 0.00 N ATOM 20 CA GLY A 2 -1.672 -5.947 -3.618 1.00 0.00 C ATOM 21 C GLY A 2 -1.339 -5.307 -4.942 1.00 0.00 C ATOM 22 O GLY A 2 -1.652 -5.857 -5.996 1.00 0.00 O ATOM 0 H GLY A 2 -3.705 -5.471 -3.635 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.399 -5.273 -2.806 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.081 -6.854 -3.491 1.00 0.00 H new ATOM 26 N ILE A 3 -0.710 -4.146 -4.896 1.00 0.00 N ATOM 27 CA ILE A 3 -0.464 -3.374 -6.100 1.00 0.00 C ATOM 28 C ILE A 3 0.988 -3.479 -6.544 1.00 0.00 C ATOM 29 O ILE A 3 1.801 -4.166 -5.921 1.00 0.00 O ATOM 30 CB ILE A 3 -0.797 -1.893 -5.858 1.00 0.00 C ATOM 31 CG1 ILE A 3 0.265 -1.270 -4.946 1.00 0.00 C ATOM 32 CG2 ILE A 3 -2.186 -1.776 -5.246 1.00 0.00 C ATOM 33 CD1 ILE A 3 0.068 0.201 -4.678 1.00 0.00 C ATOM 0 H ILE A 3 -0.361 -3.718 -4.039 1.00 0.00 H new ATOM 0 HA ILE A 3 -1.103 -3.782 -6.883 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.794 -1.352 -6.804 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.269 -1.803 -3.995 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.246 -1.417 -5.398 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.421 -0.725 -5.075 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.921 -2.206 -5.927 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.212 -2.313 -4.298 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.863 0.561 -4.025 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.096 0.749 -5.620 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.897 0.357 -4.196 1.00 0.00 H new ATOM 45 N ASN A 4 1.299 -2.768 -7.613 1.00 0.00 N ATOM 46 CA ASN A 4 2.652 -2.699 -8.137 1.00 0.00 C ATOM 47 C ASN A 4 3.245 -1.351 -7.787 1.00 0.00 C ATOM 48 O ASN A 4 2.832 -0.324 -8.327 1.00 0.00 O ATOM 49 CB ASN A 4 2.663 -2.904 -9.653 1.00 0.00 C ATOM 50 CG ASN A 4 4.047 -2.736 -10.251 1.00 0.00 C ATOM 51 OD1 ASN A 4 4.434 -1.643 -10.661 1.00 0.00 O ATOM 52 ND2 ASN A 4 4.803 -3.818 -10.306 1.00 0.00 N ATOM 0 H ASN A 4 0.620 -2.222 -8.143 1.00 0.00 H new ATOM 0 HA ASN A 4 3.249 -3.494 -7.690 1.00 0.00 H new ATOM 0 HB2 ASN A 4 2.289 -3.901 -9.884 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.981 -2.192 -10.118 1.00 0.00 H new ATOM 0 HD21 ASN A 4 5.743 -3.764 -10.699 1.00 0.00 H new ATOM 0 HD22 ASN A 4 4.447 -4.707 -9.956 1.00 0.00 H new ATOM 59 N VAL A 5 4.194 -1.355 -6.872 1.00 0.00 N ATOM 60 CA VAL A 5 4.736 -0.122 -6.342 1.00 0.00 C ATOM 61 C VAL A 5 6.066 -0.411 -5.646 1.00 0.00 C ATOM 62 O VAL A 5 6.515 -1.556 -5.618 1.00 0.00 O ATOM 63 CB VAL A 5 3.738 0.510 -5.340 1.00 0.00 C ATOM 64 CG1 VAL A 5 3.916 -0.082 -3.957 1.00 0.00 C ATOM 65 CG2 VAL A 5 3.858 2.028 -5.311 1.00 0.00 C ATOM 0 H VAL A 5 4.606 -2.202 -6.480 1.00 0.00 H new ATOM 0 HA VAL A 5 4.901 0.581 -7.159 1.00 0.00 H new ATOM 0 HB VAL A 5 2.731 0.273 -5.682 1.00 0.00 H new ATOM 0 HG11 VAL A 5 3.205 0.377 -3.270 1.00 0.00 H new ATOM 0 HG12 VAL A 5 3.741 -1.157 -3.996 1.00 0.00 H new ATOM 0 HG13 VAL A 5 4.931 0.108 -3.608 1.00 0.00 H new ATOM 0 HG21 VAL A 5 3.143 2.436 -4.597 1.00 0.00 H new ATOM 0 HG22 VAL A 5 4.868 2.307 -5.012 1.00 0.00 H new ATOM 0 HG23 VAL A 5 3.649 2.429 -6.303 1.00 0.00 H new ATOM 75 N ASP A 6 6.678 0.619 -5.083 1.00 0.00 N ATOM 76 CA ASP A 6 7.928 0.469 -4.349 1.00 0.00 C ATOM 77 C ASP A 6 7.778 1.102 -2.983 1.00 0.00 C ATOM 78 O ASP A 6 7.667 2.323 -2.870 1.00 0.00 O ATOM 79 CB ASP A 6 9.096 1.137 -5.075 1.00 0.00 C ATOM 80 CG ASP A 6 9.300 0.629 -6.487 1.00 0.00 C ATOM 81 OD1 ASP A 6 10.028 -0.369 -6.666 1.00 0.00 O ATOM 82 OD2 ASP A 6 8.737 1.230 -7.428 1.00 0.00 O ATOM 0 H ASP A 6 6.327 1.576 -5.120 1.00 0.00 H new ATOM 0 HA ASP A 6 8.143 -0.596 -4.265 1.00 0.00 H new ATOM 0 HB2 ASP A 6 8.927 2.213 -5.106 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.010 0.974 -4.503 1.00 0.00 H new ATOM 87 N CYS A 7 7.753 0.284 -1.955 1.00 0.00 N ATOM 88 CA CYS A 7 7.589 0.794 -0.606 1.00 0.00 C ATOM 89 C CYS A 7 8.920 1.082 0.048 1.00 0.00 C ATOM 90 O CYS A 7 9.788 0.215 0.145 1.00 0.00 O ATOM 91 CB CYS A 7 6.799 -0.166 0.280 1.00 0.00 C ATOM 92 SG CYS A 7 7.241 -1.926 0.083 1.00 0.00 S ATOM 0 H CYS A 7 7.843 -0.730 -2.022 1.00 0.00 H new ATOM 0 HA CYS A 7 7.028 1.723 -0.705 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.948 0.117 1.322 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.737 -0.046 0.066 1.00 0.00 H new ATOM 97 N LYS A 8 9.072 2.313 0.488 1.00 0.00 N ATOM 98 CA LYS A 8 10.165 2.670 1.362 1.00 0.00 C ATOM 99 C LYS A 8 9.848 2.130 2.750 1.00 0.00 C ATOM 100 O LYS A 8 10.742 1.856 3.551 1.00 0.00 O ATOM 101 CB LYS A 8 10.339 4.189 1.397 1.00 0.00 C ATOM 102 CG LYS A 8 10.501 4.811 0.018 1.00 0.00 C ATOM 103 CD LYS A 8 10.499 6.330 0.081 1.00 0.00 C ATOM 104 CE LYS A 8 11.736 6.872 0.780 1.00 0.00 C ATOM 105 NZ LYS A 8 12.979 6.595 0.010 1.00 0.00 N ATOM 0 H LYS A 8 8.449 3.085 0.253 1.00 0.00 H new ATOM 0 HA LYS A 8 11.099 2.240 1.001 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.475 4.635 1.889 1.00 0.00 H new ATOM 0 HB3 LYS A 8 11.212 4.433 2.002 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.434 4.467 -0.429 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.693 4.473 -0.631 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.447 6.735 -0.930 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.607 6.670 0.607 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.630 7.947 0.922 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.817 6.426 1.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.757 7.174 0.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.224 5.588 0.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.826 6.830 -0.992 1.00 0.00 H new ATOM 119 N HIS A 9 8.546 1.969 3.005 1.00 0.00 N ATOM 120 CA HIS A 9 8.042 1.409 4.258 1.00 0.00 C ATOM 121 C HIS A 9 6.524 1.303 4.200 1.00 0.00 C ATOM 122 O HIS A 9 5.899 1.939 3.352 1.00 0.00 O ATOM 123 CB HIS A 9 8.478 2.234 5.484 1.00 0.00 C ATOM 124 CG HIS A 9 8.219 3.707 5.377 1.00 0.00 C ATOM 125 ND1 HIS A 9 9.070 4.570 4.730 1.00 0.00 N ATOM 126 CD2 HIS A 9 7.198 4.466 5.836 1.00 0.00 C ATOM 127 CE1 HIS A 9 8.586 5.790 4.789 1.00 0.00 C ATOM 128 NE2 HIS A 9 7.449 5.761 5.458 1.00 0.00 N ATOM 0 H HIS A 9 7.812 2.225 2.345 1.00 0.00 H new ATOM 0 HA HIS A 9 8.474 0.415 4.374 1.00 0.00 H new ATOM 0 HB2 HIS A 9 7.961 1.852 6.364 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.544 2.078 5.648 1.00 0.00 H new ATOM 0 HD2 HIS A 9 6.343 4.117 6.396 1.00 0.00 H new ATOM 0 HE1 HIS A 9 9.043 6.670 4.361 1.00 0.00 H new ATOM 0 HE2 HIS A 9 6.856 6.566 5.660 1.00 0.00 H new ATOM 137 N SER A 10 5.935 0.520 5.087 1.00 0.00 N ATOM 138 CA SER A 10 4.499 0.279 5.052 1.00 0.00 C ATOM 139 C SER A 10 3.700 1.561 5.290 1.00 0.00 C ATOM 140 O SER A 10 2.657 1.772 4.674 1.00 0.00 O ATOM 141 CB SER A 10 4.133 -0.784 6.082 1.00 0.00 C ATOM 142 OG SER A 10 4.792 -0.546 7.313 1.00 0.00 O ATOM 0 H SER A 10 6.427 0.040 5.841 1.00 0.00 H new ATOM 0 HA SER A 10 4.239 -0.078 4.056 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.054 -0.788 6.238 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.405 -1.770 5.705 1.00 0.00 H new ATOM 0 HG SER A 10 4.322 -1.017 8.032 1.00 0.00 H new ATOM 148 N GLY A 11 4.213 2.424 6.161 1.00 0.00 N ATOM 149 CA GLY A 11 3.529 3.665 6.482 1.00 0.00 C ATOM 150 C GLY A 11 3.205 4.500 5.256 1.00 0.00 C ATOM 151 O GLY A 11 2.127 5.086 5.165 1.00 0.00 O ATOM 0 H GLY A 11 5.096 2.285 6.653 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.605 3.437 7.014 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.150 4.251 7.160 1.00 0.00 H new ATOM 155 N GLN A 12 4.126 4.541 4.300 1.00 0.00 N ATOM 156 CA GLN A 12 3.931 5.355 3.104 1.00 0.00 C ATOM 157 C GLN A 12 3.245 4.551 2.002 1.00 0.00 C ATOM 158 O GLN A 12 2.968 5.072 0.927 1.00 0.00 O ATOM 159 CB GLN A 12 5.268 5.938 2.617 1.00 0.00 C ATOM 160 CG GLN A 12 6.301 4.904 2.192 1.00 0.00 C ATOM 161 CD GLN A 12 6.177 4.475 0.742 1.00 0.00 C ATOM 162 OE1 GLN A 12 6.469 3.332 0.407 1.00 0.00 O ATOM 163 NE2 GLN A 12 5.784 5.391 -0.129 1.00 0.00 N ATOM 0 H GLN A 12 5.006 4.027 4.327 1.00 0.00 H new ATOM 0 HA GLN A 12 3.277 6.188 3.363 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.073 6.603 1.775 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.693 6.549 3.413 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.298 5.312 2.357 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.206 4.026 2.830 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.550 6.331 0.190 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.715 5.157 -1.119 1.00 0.00 H new ATOM 172 N CYS A 13 2.949 3.290 2.293 1.00 0.00 N ATOM 173 CA CYS A 13 2.294 2.407 1.331 1.00 0.00 C ATOM 174 C CYS A 13 0.816 2.757 1.240 1.00 0.00 C ATOM 175 O CYS A 13 0.145 2.472 0.246 1.00 0.00 O ATOM 176 CB CYS A 13 2.469 0.946 1.751 1.00 0.00 C ATOM 177 SG CYS A 13 1.537 -0.245 0.746 1.00 0.00 S ATOM 0 H CYS A 13 3.153 2.853 3.192 1.00 0.00 H new ATOM 0 HA CYS A 13 2.752 2.542 0.351 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.528 0.692 1.703 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.163 0.842 2.792 1.00 0.00 H new ATOM 182 N LEU A 14 0.332 3.396 2.291 1.00 0.00 N ATOM 183 CA LEU A 14 -1.046 3.850 2.367 1.00 0.00 C ATOM 184 C LEU A 14 -1.380 4.780 1.210 1.00 0.00 C ATOM 185 O LEU A 14 -2.430 4.661 0.589 1.00 0.00 O ATOM 186 CB LEU A 14 -1.270 4.581 3.691 1.00 0.00 C ATOM 187 CG LEU A 14 -1.602 3.704 4.902 1.00 0.00 C ATOM 188 CD1 LEU A 14 -0.502 2.692 5.151 1.00 0.00 C ATOM 189 CD2 LEU A 14 -1.799 4.573 6.131 1.00 0.00 C ATOM 0 H LEU A 14 0.886 3.615 3.119 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.699 2.979 2.307 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.373 5.156 3.921 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.081 5.296 3.554 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.525 3.162 4.694 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.759 2.080 6.016 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.390 2.053 4.275 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.436 3.214 5.342 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.035 3.943 6.988 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.885 5.132 6.332 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -2.619 5.270 5.956 1.00 0.00 H new ATOM 201 N LYS A 15 -0.455 5.684 0.916 1.00 0.00 N ATOM 202 CA LYS A 15 -0.658 6.722 -0.073 1.00 0.00 C ATOM 203 C LYS A 15 -0.959 6.160 -1.478 1.00 0.00 C ATOM 204 O LYS A 15 -2.041 6.414 -2.012 1.00 0.00 O ATOM 205 CB LYS A 15 0.563 7.649 -0.081 1.00 0.00 C ATOM 206 CG LYS A 15 0.630 8.556 -1.284 1.00 0.00 C ATOM 207 CD LYS A 15 1.901 9.390 -1.287 1.00 0.00 C ATOM 208 CE LYS A 15 1.951 10.314 -2.490 1.00 0.00 C ATOM 209 NZ LYS A 15 3.219 11.088 -2.550 1.00 0.00 N ATOM 0 H LYS A 15 0.462 5.714 1.363 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.545 7.292 0.205 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.550 8.259 0.822 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.468 7.043 -0.044 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.585 7.958 -2.194 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.238 9.215 -1.292 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.955 9.979 -0.371 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.770 8.732 -1.294 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.842 9.727 -3.402 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.108 11.003 -2.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.210 11.705 -3.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.312 11.669 -1.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.024 10.432 -2.613 1.00 0.00 H new ATOM 223 N PRO A 16 -0.047 5.379 -2.103 1.00 0.00 N ATOM 224 CA PRO A 16 -0.251 4.916 -3.480 1.00 0.00 C ATOM 225 C PRO A 16 -1.336 3.857 -3.586 1.00 0.00 C ATOM 226 O PRO A 16 -2.043 3.775 -4.591 1.00 0.00 O ATOM 227 CB PRO A 16 1.106 4.324 -3.860 1.00 0.00 C ATOM 228 CG PRO A 16 1.669 3.854 -2.569 1.00 0.00 C ATOM 229 CD PRO A 16 1.225 4.869 -1.548 1.00 0.00 C ATOM 0 HA PRO A 16 -0.580 5.725 -4.133 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.999 3.504 -4.570 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.749 5.069 -4.328 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.302 2.859 -2.319 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.756 3.791 -2.614 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.082 4.416 -0.567 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.959 5.666 -1.428 1.00 0.00 H new ATOM 237 N CYS A 17 -1.485 3.056 -2.542 1.00 0.00 N ATOM 238 CA CYS A 17 -2.441 1.969 -2.572 1.00 0.00 C ATOM 239 C CYS A 17 -3.850 2.503 -2.356 1.00 0.00 C ATOM 240 O CYS A 17 -4.831 1.883 -2.772 1.00 0.00 O ATOM 241 CB CYS A 17 -2.099 0.914 -1.523 1.00 0.00 C ATOM 242 SG CYS A 17 -2.925 -0.681 -1.806 1.00 0.00 S ATOM 0 H CYS A 17 -0.959 3.140 -1.672 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.393 1.495 -3.553 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.020 0.759 -1.513 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.377 1.289 -0.538 1.00 0.00 H new ATOM 247 N LYS A 18 -3.946 3.666 -1.724 1.00 0.00 N ATOM 248 CA LYS A 18 -5.218 4.336 -1.545 1.00 0.00 C ATOM 249 C LYS A 18 -5.734 4.820 -2.890 1.00 0.00 C ATOM 250 O LYS A 18 -6.930 4.749 -3.177 1.00 0.00 O ATOM 251 CB LYS A 18 -5.037 5.505 -0.591 1.00 0.00 C ATOM 252 CG LYS A 18 -6.332 6.134 -0.126 1.00 0.00 C ATOM 253 CD LYS A 18 -6.072 7.095 1.015 1.00 0.00 C ATOM 254 CE LYS A 18 -5.238 8.287 0.575 1.00 0.00 C ATOM 255 NZ LYS A 18 -5.869 9.031 -0.545 1.00 0.00 N ATOM 0 H LYS A 18 -3.150 4.164 -1.326 1.00 0.00 H new ATOM 0 HA LYS A 18 -5.946 3.643 -1.123 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.478 5.164 0.281 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.431 6.268 -1.080 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.805 6.662 -0.954 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.026 5.357 0.195 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.022 7.446 1.417 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.559 6.571 1.821 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.095 8.960 1.421 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.250 7.944 0.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.425 9.967 -0.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.740 8.501 -1.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.885 9.147 -0.356 1.00 0.00 H new ATOM 269 N LYS A 19 -4.812 5.296 -3.718 1.00 0.00 N ATOM 270 CA LYS A 19 -5.135 5.720 -5.074 1.00 0.00 C ATOM 271 C LYS A 19 -5.508 4.501 -5.914 1.00 0.00 C ATOM 272 O LYS A 19 -6.288 4.590 -6.863 1.00 0.00 O ATOM 273 CB LYS A 19 -3.936 6.449 -5.691 1.00 0.00 C ATOM 274 CG LYS A 19 -4.240 7.170 -6.999 1.00 0.00 C ATOM 275 CD LYS A 19 -5.194 8.342 -6.797 1.00 0.00 C ATOM 276 CE LYS A 19 -4.581 9.437 -5.931 1.00 0.00 C ATOM 277 NZ LYS A 19 -3.379 10.047 -6.561 1.00 0.00 N ATOM 0 H LYS A 19 -3.828 5.398 -3.471 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.983 6.405 -5.049 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.558 7.174 -4.970 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.138 5.727 -5.866 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.310 7.531 -7.438 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.676 6.466 -7.708 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.467 8.758 -7.767 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.113 7.985 -6.333 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.325 10.212 -5.748 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.309 9.021 -4.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.097 10.892 -6.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.599 9.359 -6.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.600 10.317 -7.541 1.00 0.00 H new ATOM 291 N ALA A 20 -4.947 3.357 -5.541 1.00 0.00 N ATOM 292 CA ALA A 20 -5.235 2.099 -6.213 1.00 0.00 C ATOM 293 C ALA A 20 -6.585 1.539 -5.765 1.00 0.00 C ATOM 294 O ALA A 20 -7.102 0.586 -6.354 1.00 0.00 O ATOM 295 CB ALA A 20 -4.119 1.098 -5.953 1.00 0.00 C ATOM 0 H ALA A 20 -4.284 3.277 -4.770 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.291 2.284 -7.286 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.346 0.160 -6.461 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.177 1.497 -6.330 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.034 0.919 -4.881 1.00 0.00 H new ATOM 301 N GLY A 21 -7.150 2.129 -4.716 1.00 0.00 N ATOM 302 CA GLY A 21 -8.492 1.773 -4.300 1.00 0.00 C ATOM 303 C GLY A 21 -8.570 1.278 -2.870 1.00 0.00 C ATOM 304 O GLY A 21 -9.609 1.405 -2.224 1.00 0.00 O ATOM 0 H GLY A 21 -6.701 2.847 -4.147 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.141 2.642 -4.411 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.877 1.000 -4.965 1.00 0.00 H new ATOM 308 N MET A 22 -7.481 0.728 -2.359 1.00 0.00 N ATOM 309 CA MET A 22 -7.503 0.114 -1.038 1.00 0.00 C ATOM 310 C MET A 22 -7.316 1.152 0.060 1.00 0.00 C ATOM 311 O MET A 22 -7.111 2.332 -0.222 1.00 0.00 O ATOM 312 CB MET A 22 -6.448 -0.987 -0.920 1.00 0.00 C ATOM 313 CG MET A 22 -6.738 -2.202 -1.789 1.00 0.00 C ATOM 314 SD MET A 22 -6.474 -1.894 -3.548 1.00 0.00 S ATOM 315 CE MET A 22 -7.049 -3.436 -4.252 1.00 0.00 C ATOM 0 H MET A 22 -6.578 0.693 -2.832 1.00 0.00 H new ATOM 0 HA MET A 22 -8.485 -0.341 -0.909 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.476 -0.578 -1.194 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.379 -1.303 0.121 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.102 -3.028 -1.472 1.00 0.00 H new ATOM 0 HG3 MET A 22 -7.770 -2.515 -1.632 1.00 0.00 H new ATOM 0 HE1 MET A 22 -7.236 -3.302 -5.317 1.00 0.00 H new ATOM 0 HE2 MET A 22 -6.290 -4.206 -4.111 1.00 0.00 H new ATOM 0 HE3 MET A 22 -7.971 -3.740 -3.757 1.00 0.00 H new ATOM 325 N ARG A 23 -7.401 0.719 1.311 1.00 0.00 N ATOM 326 CA ARG A 23 -7.325 1.654 2.429 1.00 0.00 C ATOM 327 C ARG A 23 -5.903 1.771 2.966 1.00 0.00 C ATOM 328 O ARG A 23 -5.301 2.844 2.935 1.00 0.00 O ATOM 329 CB ARG A 23 -8.291 1.233 3.545 1.00 0.00 C ATOM 330 CG ARG A 23 -9.750 1.385 3.157 1.00 0.00 C ATOM 331 CD ARG A 23 -10.677 1.281 4.357 1.00 0.00 C ATOM 332 NE ARG A 23 -10.788 -0.090 4.849 1.00 0.00 N ATOM 333 CZ ARG A 23 -11.217 -0.412 6.067 1.00 0.00 C ATOM 334 NH1 ARG A 23 -11.561 0.532 6.932 1.00 0.00 N ATOM 335 NH2 ARG A 23 -11.288 -1.684 6.419 1.00 0.00 N ATOM 0 H ARG A 23 -7.521 -0.259 1.576 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.620 2.637 2.062 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.098 0.194 3.811 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.093 1.832 4.434 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.896 2.349 2.670 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.013 0.617 2.429 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.308 1.924 5.156 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.666 1.649 4.083 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.520 -0.847 4.220 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.498 1.515 6.666 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.889 0.276 7.863 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.015 -2.412 5.759 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.616 -1.938 7.351 1.00 0.00 H new ATOM 349 N PHE A 24 -5.370 0.664 3.447 1.00 0.00 N ATOM 350 CA PHE A 24 -4.046 0.649 4.063 1.00 0.00 C ATOM 351 C PHE A 24 -3.145 -0.319 3.331 1.00 0.00 C ATOM 352 O PHE A 24 -3.629 -1.243 2.684 1.00 0.00 O ATOM 353 CB PHE A 24 -4.124 0.227 5.533 1.00 0.00 C ATOM 354 CG PHE A 24 -5.521 0.027 6.029 1.00 0.00 C ATOM 355 CD1 PHE A 24 -6.259 -1.044 5.575 1.00 0.00 C ATOM 356 CD2 PHE A 24 -6.094 0.900 6.933 1.00 0.00 C ATOM 357 CE1 PHE A 24 -7.545 -1.250 6.005 1.00 0.00 C ATOM 358 CE2 PHE A 24 -7.386 0.703 7.373 1.00 0.00 C ATOM 359 CZ PHE A 24 -8.113 -0.374 6.908 1.00 0.00 C ATOM 0 H PHE A 24 -5.833 -0.245 3.425 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.643 1.660 4.003 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -3.565 -0.699 5.666 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.636 0.985 6.146 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.818 -1.732 4.869 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -5.526 1.743 7.298 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.111 -2.094 5.639 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -7.828 1.390 8.080 1.00 0.00 H new ATOM 0 HZ PHE A 24 -9.125 -0.531 7.250 1.00 0.00 H new ATOM 369 N GLY A 25 -1.844 -0.130 3.473 1.00 0.00 N ATOM 370 CA GLY A 25 -0.888 -0.963 2.775 1.00 0.00 C ATOM 371 C GLY A 25 0.230 -1.441 3.675 1.00 0.00 C ATOM 372 O GLY A 25 0.503 -0.830 4.711 1.00 0.00 O ATOM 0 H GLY A 25 -1.430 0.591 4.064 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.403 -1.825 2.352 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.465 -0.404 1.941 1.00 0.00 H new ATOM 376 N LYS A 26 0.869 -2.534 3.287 1.00 0.00 N ATOM 377 CA LYS A 26 2.014 -3.055 4.012 1.00 0.00 C ATOM 378 C LYS A 26 3.169 -3.244 3.034 1.00 0.00 C ATOM 379 O LYS A 26 2.948 -3.366 1.830 1.00 0.00 O ATOM 380 CB LYS A 26 1.646 -4.387 4.674 1.00 0.00 C ATOM 381 CG LYS A 26 2.669 -4.909 5.675 1.00 0.00 C ATOM 382 CD LYS A 26 2.761 -4.027 6.909 1.00 0.00 C ATOM 383 CE LYS A 26 3.663 -4.648 7.964 1.00 0.00 C ATOM 384 NZ LYS A 26 3.893 -3.735 9.114 1.00 0.00 N ATOM 0 H LYS A 26 0.609 -3.081 2.466 1.00 0.00 H new ATOM 0 HA LYS A 26 2.313 -2.356 4.793 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.688 -4.272 5.182 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.506 -5.137 3.895 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.400 -5.922 5.973 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.647 -4.967 5.197 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.146 -3.046 6.630 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.765 -3.873 7.324 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.215 -5.575 8.322 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.620 -4.910 7.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 4.513 -4.200 9.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.344 -2.860 8.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.983 -3.505 9.562 1.00 0.00 H new ATOM 398 N CYS A 27 4.390 -3.266 3.540 1.00 0.00 N ATOM 399 CA CYS A 27 5.551 -3.431 2.682 1.00 0.00 C ATOM 400 C CYS A 27 6.094 -4.846 2.813 1.00 0.00 C ATOM 401 O CYS A 27 6.819 -5.170 3.755 1.00 0.00 O ATOM 402 CB CYS A 27 6.631 -2.405 3.024 1.00 0.00 C ATOM 403 SG CYS A 27 8.052 -2.423 1.881 1.00 0.00 S ATOM 0 H CYS A 27 4.603 -3.172 4.533 1.00 0.00 H new ATOM 0 HA CYS A 27 5.247 -3.264 1.649 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.187 -1.409 3.021 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.989 -2.592 4.037 1.00 0.00 H new ATOM 408 N ILE A 28 5.711 -5.688 1.871 1.00 0.00 N ATOM 409 CA ILE A 28 6.070 -7.096 1.906 1.00 0.00 C ATOM 410 C ILE A 28 7.405 -7.311 1.168 1.00 0.00 C ATOM 411 O ILE A 28 8.447 -6.855 1.636 1.00 0.00 O ATOM 412 CB ILE A 28 4.901 -7.969 1.336 1.00 0.00 C ATOM 413 CG1 ILE A 28 3.677 -7.882 2.249 1.00 0.00 C ATOM 414 CG2 ILE A 28 5.270 -9.430 1.160 1.00 0.00 C ATOM 415 CD1 ILE A 28 2.912 -6.594 2.117 1.00 0.00 C ATOM 0 H ILE A 28 5.146 -5.419 1.065 1.00 0.00 H new ATOM 0 HA ILE A 28 6.221 -7.419 2.936 1.00 0.00 H new ATOM 0 HB ILE A 28 4.680 -7.562 0.349 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.010 -8.715 2.027 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.998 -7.999 3.284 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.415 -9.976 0.762 1.00 0.00 H new ATOM 0 HG22 ILE A 28 6.108 -9.513 0.467 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.553 -9.852 2.124 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.059 -6.606 2.795 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.563 -5.757 2.368 1.00 0.00 H new ATOM 0 HD13 ILE A 28 2.559 -6.484 1.092 1.00 0.00 H new ATOM 427 N ASN A 29 7.387 -7.956 0.012 1.00 0.00 N ATOM 428 CA ASN A 29 8.609 -8.185 -0.750 1.00 0.00 C ATOM 429 C ASN A 29 8.824 -7.064 -1.757 1.00 0.00 C ATOM 430 O ASN A 29 9.101 -7.306 -2.932 1.00 0.00 O ATOM 431 CB ASN A 29 8.573 -9.561 -1.438 1.00 0.00 C ATOM 432 CG ASN A 29 7.272 -9.860 -2.173 1.00 0.00 C ATOM 433 OD1 ASN A 29 6.847 -11.010 -2.246 1.00 0.00 O ATOM 434 ND2 ASN A 29 6.632 -8.842 -2.724 1.00 0.00 N ATOM 0 H ASN A 29 6.542 -8.330 -0.420 1.00 0.00 H new ATOM 0 HA ASN A 29 9.454 -8.184 -0.062 1.00 0.00 H new ATOM 0 HB2 ASN A 29 9.399 -9.622 -2.146 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.739 -10.334 -0.688 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.759 -9.001 -3.227 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.011 -7.898 -2.646 1.00 0.00 H new ATOM 441 N GLY A 30 8.678 -5.836 -1.289 1.00 0.00 N ATOM 442 CA GLY A 30 8.705 -4.694 -2.180 1.00 0.00 C ATOM 443 C GLY A 30 7.374 -4.535 -2.877 1.00 0.00 C ATOM 444 O GLY A 30 7.273 -3.904 -3.925 1.00 0.00 O ATOM 0 H GLY A 30 8.541 -5.607 -0.304 1.00 0.00 H new ATOM 0 HA2 GLY A 30 8.937 -3.791 -1.616 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.496 -4.820 -2.919 1.00 0.00 H new ATOM 448 N LYS A 31 6.358 -5.143 -2.285 1.00 0.00 N ATOM 449 CA LYS A 31 5.016 -5.117 -2.814 1.00 0.00 C ATOM 450 C LYS A 31 4.085 -4.483 -1.802 1.00 0.00 C ATOM 451 O LYS A 31 4.192 -4.758 -0.604 1.00 0.00 O ATOM 452 CB LYS A 31 4.548 -6.545 -3.098 1.00 0.00 C ATOM 453 CG LYS A 31 3.052 -6.654 -3.300 1.00 0.00 C ATOM 454 CD LYS A 31 2.512 -7.988 -2.811 1.00 0.00 C ATOM 455 CE LYS A 31 1.020 -8.112 -3.082 1.00 0.00 C ATOM 456 NZ LYS A 31 0.450 -9.388 -2.571 1.00 0.00 N ATOM 0 H LYS A 31 6.449 -5.671 -1.417 1.00 0.00 H new ATOM 0 HA LYS A 31 5.006 -4.538 -3.737 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.056 -6.917 -3.988 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.844 -7.189 -2.270 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.553 -5.843 -2.769 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.818 -6.533 -4.358 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.043 -8.801 -3.306 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.699 -8.089 -1.742 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.499 -7.274 -2.618 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.842 -8.043 -4.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.105 -9.846 -3.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.222 -10.020 -2.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.166 -9.191 -1.757 1.00 0.00 H new ATOM 470 N CYS A 32 3.179 -3.648 -2.272 1.00 0.00 N ATOM 471 CA CYS A 32 2.153 -3.104 -1.409 1.00 0.00 C ATOM 472 C CYS A 32 0.948 -4.029 -1.357 1.00 0.00 C ATOM 473 O CYS A 32 -0.014 -3.854 -2.105 1.00 0.00 O ATOM 474 CB CYS A 32 1.722 -1.708 -1.858 1.00 0.00 C ATOM 475 SG CYS A 32 2.580 -0.365 -0.983 1.00 0.00 S ATOM 0 H CYS A 32 3.133 -3.334 -3.241 1.00 0.00 H new ATOM 0 HA CYS A 32 2.580 -3.021 -0.410 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.904 -1.607 -2.928 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.648 -1.602 -1.706 1.00 0.00 H new ATOM 480 N ASP A 33 1.024 -5.045 -0.505 1.00 0.00 N ATOM 481 CA ASP A 33 -0.147 -5.848 -0.195 1.00 0.00 C ATOM 482 C ASP A 33 -0.994 -5.084 0.807 1.00 0.00 C ATOM 483 O ASP A 33 -0.506 -4.687 1.868 1.00 0.00 O ATOM 484 CB ASP A 33 0.254 -7.209 0.365 1.00 0.00 C ATOM 485 CG ASP A 33 -0.937 -8.103 0.648 1.00 0.00 C ATOM 486 OD1 ASP A 33 -1.501 -8.030 1.763 1.00 0.00 O ATOM 487 OD2 ASP A 33 -1.311 -8.890 -0.244 1.00 0.00 O ATOM 0 H ASP A 33 1.877 -5.328 -0.022 1.00 0.00 H new ATOM 0 HA ASP A 33 -0.718 -6.031 -1.105 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.916 -7.707 -0.343 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.821 -7.065 1.285 1.00 0.00 H new ATOM 492 N CYS A 34 -2.248 -4.863 0.471 1.00 0.00 N ATOM 493 CA CYS A 34 -3.066 -3.922 1.211 1.00 0.00 C ATOM 494 C CYS A 34 -4.338 -4.562 1.736 1.00 0.00 C ATOM 495 O CYS A 34 -4.604 -5.736 1.494 1.00 0.00 O ATOM 496 CB CYS A 34 -3.441 -2.763 0.296 1.00 0.00 C ATOM 497 SG CYS A 34 -2.029 -1.935 -0.492 1.00 0.00 S ATOM 0 H CYS A 34 -2.723 -5.320 -0.307 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.485 -3.576 2.066 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.109 -3.133 -0.482 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.001 -2.027 0.874 1.00 0.00 H new ATOM 502 N THR A 35 -5.122 -3.773 2.457 1.00 0.00 N ATOM 503 CA THR A 35 -6.445 -4.172 2.858 1.00 0.00 C ATOM 504 C THR A 35 -7.426 -3.108 2.387 1.00 0.00 C ATOM 505 O THR A 35 -7.237 -1.916 2.651 1.00 0.00 O ATOM 506 CB THR A 35 -6.556 -4.358 4.385 1.00 0.00 C ATOM 507 OG1 THR A 35 -5.642 -5.373 4.823 1.00 0.00 O ATOM 508 CG2 THR A 35 -7.975 -4.745 4.773 1.00 0.00 C ATOM 0 H THR A 35 -4.851 -2.842 2.775 1.00 0.00 H new ATOM 0 HA THR A 35 -6.674 -5.137 2.405 1.00 0.00 H new ATOM 0 HB THR A 35 -6.305 -3.413 4.867 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.717 -5.484 5.794 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.035 -4.872 5.854 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.664 -3.960 4.461 1.00 0.00 H new ATOM 0 HG23 THR A 35 -8.244 -5.680 4.282 1.00 0.00 H new ATOM 516 N PRO A 36 -8.450 -3.515 1.636 1.00 0.00 N ATOM 517 CA PRO A 36 -9.426 -2.595 1.070 1.00 0.00 C ATOM 518 C PRO A 36 -10.513 -2.221 2.071 1.00 0.00 C ATOM 519 O PRO A 36 -10.320 -2.339 3.282 1.00 0.00 O ATOM 520 CB PRO A 36 -10.003 -3.400 -0.088 1.00 0.00 C ATOM 521 CG PRO A 36 -9.932 -4.819 0.358 1.00 0.00 C ATOM 522 CD PRO A 36 -8.747 -4.918 1.284 1.00 0.00 C ATOM 0 HA PRO A 36 -8.987 -1.642 0.773 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.030 -3.104 -0.302 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.430 -3.244 -1.002 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.849 -5.111 0.869 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.815 -5.488 -0.494 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.980 -5.511 2.169 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -7.898 -5.395 0.795 1.00 0.00 H new ATOM 530 N LYS A 37 -11.641 -1.749 1.564 1.00 0.00 N ATOM 531 CA LYS A 37 -12.770 -1.404 2.419 1.00 0.00 C ATOM 532 C LYS A 37 -13.417 -2.666 2.976 1.00 0.00 C ATOM 533 O LYS A 37 -14.213 -3.294 2.250 1.00 0.00 O ATOM 534 CB LYS A 37 -13.824 -0.576 1.673 1.00 0.00 C ATOM 535 CG LYS A 37 -13.460 0.889 1.474 1.00 0.00 C ATOM 536 CD LYS A 37 -12.615 1.109 0.231 1.00 0.00 C ATOM 537 CE LYS A 37 -12.382 2.590 -0.014 1.00 0.00 C ATOM 538 NZ LYS A 37 -11.724 2.846 -1.323 1.00 0.00 N ATOM 539 OXT LYS A 37 -13.130 -3.026 4.135 1.00 0.00 O ATOM 0 H LYS A 37 -11.801 -1.596 0.568 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.380 -0.797 3.236 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -13.997 -1.029 0.697 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -14.764 -0.631 2.222 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -14.372 1.481 1.400 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.917 1.248 2.348 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.658 0.600 0.343 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -13.111 0.667 -0.633 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -13.336 3.117 0.021 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.764 2.996 0.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.417 3.839 -1.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.898 2.223 -1.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.397 2.656 -2.093 1.00 0.00 H new