USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=10 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 9 HIS : no HD1:sc= -0.0696 K(o=-0.48,f=-1.4) USER MOD Set 1.2: A 12 GLN : amide:sc= -0.413 K(o=-0.48,f=-5.5!) USER MOD Single : A 1 VAL N :NH3+ 143:sc= -0.132 (180deg=-0.343) USER MOD Single : A 4 ASN : amide:sc= -0.43 K(o=-0.43,f=-3.3!) USER MOD Single : A 8 LYS NZ :NH3+ 163:sc= -0.0451 (180deg=-0.36) USER MOD Single : A 10 SER OG : rot -1:sc= -3.83! USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0838) USER MOD Single : A 22 MET CE :methyl 163:sc= -2.47 (180deg=-4.14!) USER MOD Single : A 26 LYS NZ :NH3+ -166:sc= -0.0167 (180deg=-0.236) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.363 F(o=-3.1!,f=-0.36) USER MOD Single : A 31 LYS NZ :NH3+ -132:sc= 0.327 (180deg=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -110:sc= 1.21 (180deg=-0.165) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.771 -8.508 -3.900 1.00 0.00 N ATOM 2 CA VAL A 1 -5.288 -7.117 -3.762 1.00 0.00 C ATOM 3 C VAL A 1 -3.769 -7.078 -3.692 1.00 0.00 C ATOM 4 O VAL A 1 -3.113 -8.118 -3.672 1.00 0.00 O ATOM 5 CB VAL A 1 -5.870 -6.415 -2.515 1.00 0.00 C ATOM 6 CG1 VAL A 1 -7.342 -6.095 -2.714 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.671 -7.269 -1.272 1.00 0.00 C ATOM 0 H1 VAL A 1 -6.649 -8.626 -3.356 1.00 0.00 H new ATOM 0 H2 VAL A 1 -5.955 -8.714 -4.903 1.00 0.00 H new ATOM 0 H3 VAL A 1 -5.049 -9.164 -3.539 1.00 0.00 H new ATOM 0 HA VAL A 1 -5.632 -6.581 -4.647 1.00 0.00 H new ATOM 0 HB VAL A 1 -5.333 -5.477 -2.374 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -7.731 -5.601 -1.823 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -7.458 -5.436 -3.574 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -7.895 -7.018 -2.887 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -6.089 -6.755 -0.406 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -6.176 -8.226 -1.404 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -4.606 -7.439 -1.114 1.00 0.00 H new ATOM 19 N GLY A 2 -3.219 -5.875 -3.651 1.00 0.00 N ATOM 20 CA GLY A 2 -1.780 -5.716 -3.640 1.00 0.00 C ATOM 21 C GLY A 2 -1.277 -5.163 -4.953 1.00 0.00 C ATOM 22 O GLY A 2 -1.583 -5.711 -6.015 1.00 0.00 O ATOM 0 H GLY A 2 -3.746 -5.002 -3.625 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.492 -5.048 -2.828 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.307 -6.678 -3.444 1.00 0.00 H new ATOM 26 N ILE A 3 -0.528 -4.069 -4.896 1.00 0.00 N ATOM 27 CA ILE A 3 -0.070 -3.406 -6.107 1.00 0.00 C ATOM 28 C ILE A 3 1.435 -3.576 -6.282 1.00 0.00 C ATOM 29 O ILE A 3 2.119 -4.115 -5.409 1.00 0.00 O ATOM 30 CB ILE A 3 -0.412 -1.898 -6.080 1.00 0.00 C ATOM 31 CG1 ILE A 3 0.688 -1.115 -5.349 1.00 0.00 C ATOM 32 CG2 ILE A 3 -1.767 -1.682 -5.419 1.00 0.00 C ATOM 33 CD1 ILE A 3 0.352 0.333 -5.090 1.00 0.00 C ATOM 0 H ILE A 3 -0.227 -3.625 -4.028 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.585 -3.872 -6.947 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.467 -1.527 -7.104 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.894 -1.604 -4.397 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.604 -1.164 -5.937 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.999 -0.617 -5.405 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.535 -2.213 -5.981 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.738 -2.061 -4.397 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.182 0.812 -4.570 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.176 0.841 -6.038 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.545 0.394 -4.474 1.00 0.00 H new ATOM 45 N ASN A 4 1.939 -3.073 -7.395 1.00 0.00 N ATOM 46 CA ASN A 4 3.351 -3.187 -7.730 1.00 0.00 C ATOM 47 C ASN A 4 4.000 -1.823 -7.567 1.00 0.00 C ATOM 48 O ASN A 4 3.926 -0.975 -8.457 1.00 0.00 O ATOM 49 CB ASN A 4 3.513 -3.700 -9.168 1.00 0.00 C ATOM 50 CG ASN A 4 4.953 -4.010 -9.547 1.00 0.00 C ATOM 51 OD1 ASN A 4 5.898 -3.383 -9.069 1.00 0.00 O ATOM 52 ND2 ASN A 4 5.130 -4.989 -10.423 1.00 0.00 N ATOM 0 H ASN A 4 1.385 -2.575 -8.091 1.00 0.00 H new ATOM 0 HA ASN A 4 3.837 -3.900 -7.064 1.00 0.00 H new ATOM 0 HB2 ASN A 4 2.912 -4.600 -9.293 1.00 0.00 H new ATOM 0 HB3 ASN A 4 3.117 -2.954 -9.857 1.00 0.00 H new ATOM 0 HD21 ASN A 4 6.072 -5.243 -10.721 1.00 0.00 H new ATOM 0 HD22 ASN A 4 4.324 -5.488 -10.799 1.00 0.00 H new ATOM 59 N VAL A 5 4.624 -1.613 -6.425 1.00 0.00 N ATOM 60 CA VAL A 5 5.133 -0.302 -6.070 1.00 0.00 C ATOM 61 C VAL A 5 6.472 -0.441 -5.352 1.00 0.00 C ATOM 62 O VAL A 5 6.974 -1.551 -5.179 1.00 0.00 O ATOM 63 CB VAL A 5 4.105 0.435 -5.177 1.00 0.00 C ATOM 64 CG1 VAL A 5 4.175 -0.057 -3.745 1.00 0.00 C ATOM 65 CG2 VAL A 5 4.271 1.949 -5.248 1.00 0.00 C ATOM 0 H VAL A 5 4.791 -2.335 -5.725 1.00 0.00 H new ATOM 0 HA VAL A 5 5.288 0.284 -6.976 1.00 0.00 H new ATOM 0 HB VAL A 5 3.114 0.202 -5.566 1.00 0.00 H new ATOM 0 HG11 VAL A 5 3.442 0.478 -3.140 1.00 0.00 H new ATOM 0 HG12 VAL A 5 3.959 -1.125 -3.716 1.00 0.00 H new ATOM 0 HG13 VAL A 5 5.174 0.122 -3.347 1.00 0.00 H new ATOM 0 HG21 VAL A 5 3.530 2.427 -4.607 1.00 0.00 H new ATOM 0 HG22 VAL A 5 5.271 2.221 -4.912 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.130 2.283 -6.276 1.00 0.00 H new ATOM 75 N ASP A 6 7.037 0.675 -4.925 1.00 0.00 N ATOM 76 CA ASP A 6 8.342 0.668 -4.284 1.00 0.00 C ATOM 77 C ASP A 6 8.289 1.359 -2.945 1.00 0.00 C ATOM 78 O ASP A 6 8.427 2.579 -2.842 1.00 0.00 O ATOM 79 CB ASP A 6 9.400 1.346 -5.127 1.00 0.00 C ATOM 80 CG ASP A 6 9.728 0.592 -6.397 1.00 0.00 C ATOM 81 OD1 ASP A 6 10.599 -0.303 -6.356 1.00 0.00 O ATOM 82 OD2 ASP A 6 9.107 0.884 -7.438 1.00 0.00 O ATOM 0 H ASP A 6 6.613 1.599 -5.010 1.00 0.00 H new ATOM 0 HA ASP A 6 8.611 -0.381 -4.158 1.00 0.00 H new ATOM 0 HB2 ASP A 6 9.061 2.349 -5.386 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.308 1.459 -4.535 1.00 0.00 H new ATOM 87 N CYS A 7 8.061 0.569 -1.941 1.00 0.00 N ATOM 88 CA CYS A 7 8.033 1.041 -0.570 1.00 0.00 C ATOM 89 C CYS A 7 9.384 0.862 0.098 1.00 0.00 C ATOM 90 O CYS A 7 10.023 -0.183 -0.036 1.00 0.00 O ATOM 91 CB CYS A 7 6.970 0.297 0.229 1.00 0.00 C ATOM 92 SG CYS A 7 6.947 -1.498 -0.073 1.00 0.00 S ATOM 0 H CYS A 7 7.886 -0.431 -2.039 1.00 0.00 H new ATOM 0 HA CYS A 7 7.791 2.104 -0.592 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.136 0.475 1.291 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.991 0.710 -0.014 1.00 0.00 H new ATOM 97 N LYS A 8 9.826 1.883 0.805 1.00 0.00 N ATOM 98 CA LYS A 8 10.946 1.740 1.709 1.00 0.00 C ATOM 99 C LYS A 8 10.422 1.234 3.048 1.00 0.00 C ATOM 100 O LYS A 8 11.164 0.723 3.882 1.00 0.00 O ATOM 101 CB LYS A 8 11.655 3.083 1.893 1.00 0.00 C ATOM 102 CG LYS A 8 12.865 2.997 2.796 1.00 0.00 C ATOM 103 CD LYS A 8 13.945 2.110 2.201 1.00 0.00 C ATOM 104 CE LYS A 8 15.086 1.889 3.179 1.00 0.00 C ATOM 105 NZ LYS A 8 14.643 1.143 4.387 1.00 0.00 N ATOM 0 H LYS A 8 9.425 2.820 0.770 1.00 0.00 H new ATOM 0 HA LYS A 8 11.665 1.031 1.298 1.00 0.00 H new ATOM 0 HB2 LYS A 8 11.963 3.461 0.918 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.951 3.805 2.307 1.00 0.00 H new ATOM 0 HG2 LYS A 8 13.266 3.997 2.964 1.00 0.00 H new ATOM 0 HG3 LYS A 8 12.567 2.606 3.769 1.00 0.00 H new ATOM 0 HD2 LYS A 8 13.514 1.149 1.920 1.00 0.00 H new ATOM 0 HD3 LYS A 8 14.330 2.566 1.289 1.00 0.00 H new ATOM 0 HE2 LYS A 8 15.886 1.338 2.685 1.00 0.00 H new ATOM 0 HE3 LYS A 8 15.500 2.852 3.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 15.474 0.763 4.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 14.124 1.784 5.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.021 0.359 4.102 1.00 0.00 H new ATOM 119 N HIS A 9 9.114 1.387 3.224 1.00 0.00 N ATOM 120 CA HIS A 9 8.429 1.029 4.461 1.00 0.00 C ATOM 121 C HIS A 9 6.919 1.073 4.247 1.00 0.00 C ATOM 122 O HIS A 9 6.432 1.785 3.368 1.00 0.00 O ATOM 123 CB HIS A 9 8.838 1.972 5.608 1.00 0.00 C ATOM 124 CG HIS A 9 8.920 3.416 5.213 1.00 0.00 C ATOM 125 ND1 HIS A 9 10.091 4.006 4.798 1.00 0.00 N ATOM 126 CD2 HIS A 9 7.971 4.374 5.134 1.00 0.00 C ATOM 127 CE1 HIS A 9 9.858 5.261 4.471 1.00 0.00 C ATOM 128 NE2 HIS A 9 8.578 5.515 4.668 1.00 0.00 N ATOM 0 H HIS A 9 8.495 1.766 2.507 1.00 0.00 H new ATOM 0 HA HIS A 9 8.720 0.016 4.739 1.00 0.00 H new ATOM 0 HB2 HIS A 9 8.120 1.869 6.422 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.807 1.657 5.995 1.00 0.00 H new ATOM 0 HD2 HIS A 9 6.928 4.263 5.390 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.591 5.964 4.104 1.00 0.00 H new ATOM 0 HE2 HIS A 9 8.116 6.409 4.502 1.00 0.00 H new ATOM 137 N SER A 10 6.197 0.312 5.060 1.00 0.00 N ATOM 138 CA SER A 10 4.748 0.164 4.940 1.00 0.00 C ATOM 139 C SER A 10 4.023 1.500 5.112 1.00 0.00 C ATOM 140 O SER A 10 2.962 1.712 4.525 1.00 0.00 O ATOM 141 CB SER A 10 4.261 -0.841 5.988 1.00 0.00 C ATOM 142 OG SER A 10 2.868 -1.056 5.897 1.00 0.00 O ATOM 0 H SER A 10 6.601 -0.225 5.827 1.00 0.00 H new ATOM 0 HA SER A 10 4.520 -0.199 3.938 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.785 -1.788 5.856 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.509 -0.476 6.985 1.00 0.00 H new ATOM 0 HG SER A 10 2.497 -0.501 5.179 1.00 0.00 H new ATOM 148 N GLY A 11 4.604 2.396 5.906 1.00 0.00 N ATOM 149 CA GLY A 11 3.982 3.684 6.170 1.00 0.00 C ATOM 150 C GLY A 11 3.718 4.498 4.912 1.00 0.00 C ATOM 151 O GLY A 11 2.727 5.225 4.831 1.00 0.00 O ATOM 0 H GLY A 11 5.499 2.252 6.374 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.040 3.523 6.694 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.624 4.259 6.838 1.00 0.00 H new ATOM 155 N GLN A 12 4.587 4.365 3.919 1.00 0.00 N ATOM 156 CA GLN A 12 4.457 5.149 2.696 1.00 0.00 C ATOM 157 C GLN A 12 3.615 4.409 1.660 1.00 0.00 C ATOM 158 O GLN A 12 3.404 4.900 0.553 1.00 0.00 O ATOM 159 CB GLN A 12 5.832 5.474 2.110 1.00 0.00 C ATOM 160 CG GLN A 12 6.508 4.286 1.449 1.00 0.00 C ATOM 161 CD GLN A 12 7.871 4.630 0.895 1.00 0.00 C ATOM 162 OE1 GLN A 12 8.880 4.474 1.575 1.00 0.00 O ATOM 163 NE2 GLN A 12 7.909 5.104 -0.338 1.00 0.00 N ATOM 0 H GLN A 12 5.383 3.728 3.934 1.00 0.00 H new ATOM 0 HA GLN A 12 3.954 6.081 2.953 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.726 6.274 1.378 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.476 5.852 2.904 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.608 3.479 2.175 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.875 3.914 0.643 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.045 5.217 -0.868 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.803 5.356 -0.760 1.00 0.00 H new ATOM 172 N CYS A 13 3.119 3.233 2.028 1.00 0.00 N ATOM 173 CA CYS A 13 2.378 2.398 1.092 1.00 0.00 C ATOM 174 C CYS A 13 0.922 2.831 1.049 1.00 0.00 C ATOM 175 O CYS A 13 0.165 2.428 0.172 1.00 0.00 O ATOM 176 CB CYS A 13 2.473 0.923 1.494 1.00 0.00 C ATOM 177 SG CYS A 13 2.858 -0.199 0.112 1.00 0.00 S ATOM 0 H CYS A 13 3.216 2.838 2.963 1.00 0.00 H new ATOM 0 HA CYS A 13 2.816 2.517 0.101 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.240 0.815 2.261 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.528 0.618 1.943 1.00 0.00 H new ATOM 182 N LEU A 14 0.555 3.684 1.992 1.00 0.00 N ATOM 183 CA LEU A 14 -0.817 4.140 2.131 1.00 0.00 C ATOM 184 C LEU A 14 -1.266 4.935 0.912 1.00 0.00 C ATOM 185 O LEU A 14 -2.289 4.628 0.302 1.00 0.00 O ATOM 186 CB LEU A 14 -0.943 5.005 3.381 1.00 0.00 C ATOM 187 CG LEU A 14 -0.561 4.318 4.697 1.00 0.00 C ATOM 188 CD1 LEU A 14 -0.835 5.233 5.877 1.00 0.00 C ATOM 189 CD2 LEU A 14 -1.303 2.999 4.855 1.00 0.00 C ATOM 0 H LEU A 14 1.197 4.078 2.679 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.459 3.263 2.218 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.316 5.888 3.256 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.973 5.354 3.458 1.00 0.00 H new ATOM 0 HG LEU A 14 0.507 4.104 4.671 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.557 4.727 6.802 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.249 6.146 5.773 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.895 5.483 5.905 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.015 2.530 5.796 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.377 3.184 4.855 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.049 2.337 4.027 1.00 0.00 H new ATOM 201 N LYS A 15 -0.486 5.950 0.565 1.00 0.00 N ATOM 202 CA LYS A 15 -0.805 6.848 -0.541 1.00 0.00 C ATOM 203 C LYS A 15 -1.120 6.086 -1.843 1.00 0.00 C ATOM 204 O LYS A 15 -2.206 6.257 -2.403 1.00 0.00 O ATOM 205 CB LYS A 15 0.350 7.835 -0.753 1.00 0.00 C ATOM 206 CG LYS A 15 -0.079 9.185 -1.305 1.00 0.00 C ATOM 207 CD LYS A 15 -0.543 9.101 -2.751 1.00 0.00 C ATOM 208 CE LYS A 15 -1.010 10.453 -3.263 1.00 0.00 C ATOM 209 NZ LYS A 15 -1.441 10.396 -4.686 1.00 0.00 N ATOM 0 H LYS A 15 0.387 6.176 1.042 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.708 7.397 -0.275 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.861 7.989 0.197 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.074 7.389 -1.435 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.885 9.586 -0.691 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.754 9.885 -1.234 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.272 8.736 -3.376 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.355 8.379 -2.833 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.838 10.806 -2.648 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.203 11.178 -3.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.751 11.340 -4.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.645 10.084 -5.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.229 9.724 -4.783 1.00 0.00 H new ATOM 223 N PRO A 16 -0.204 5.232 -2.357 1.00 0.00 N ATOM 224 CA PRO A 16 -0.447 4.513 -3.610 1.00 0.00 C ATOM 225 C PRO A 16 -1.544 3.465 -3.462 1.00 0.00 C ATOM 226 O PRO A 16 -2.222 3.113 -4.428 1.00 0.00 O ATOM 227 CB PRO A 16 0.898 3.854 -3.921 1.00 0.00 C ATOM 228 CG PRO A 16 1.563 3.709 -2.600 1.00 0.00 C ATOM 229 CD PRO A 16 1.112 4.890 -1.779 1.00 0.00 C ATOM 0 HA PRO A 16 -0.791 5.177 -4.403 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.762 2.886 -4.404 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.492 4.468 -4.598 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.282 2.771 -2.122 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.648 3.699 -2.708 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.032 4.636 -0.722 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.812 5.722 -1.855 1.00 0.00 H new ATOM 237 N CYS A 17 -1.720 2.983 -2.244 1.00 0.00 N ATOM 238 CA CYS A 17 -2.765 2.022 -1.939 1.00 0.00 C ATOM 239 C CYS A 17 -4.134 2.699 -2.015 1.00 0.00 C ATOM 240 O CYS A 17 -5.118 2.104 -2.467 1.00 0.00 O ATOM 241 CB CYS A 17 -2.530 1.435 -0.548 1.00 0.00 C ATOM 242 SG CYS A 17 -3.657 0.085 -0.104 1.00 0.00 S ATOM 0 H CYS A 17 -1.146 3.245 -1.443 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.740 1.213 -2.669 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.505 1.070 -0.490 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.628 2.231 0.190 1.00 0.00 H new ATOM 247 N LYS A 18 -4.175 3.960 -1.600 1.00 0.00 N ATOM 248 CA LYS A 18 -5.391 4.759 -1.660 1.00 0.00 C ATOM 249 C LYS A 18 -5.698 5.140 -3.100 1.00 0.00 C ATOM 250 O LYS A 18 -6.857 5.275 -3.488 1.00 0.00 O ATOM 251 CB LYS A 18 -5.240 6.020 -0.805 1.00 0.00 C ATOM 252 CG LYS A 18 -5.312 5.757 0.692 1.00 0.00 C ATOM 253 CD LYS A 18 -6.730 5.434 1.143 1.00 0.00 C ATOM 254 CE LYS A 18 -7.636 6.654 1.055 1.00 0.00 C ATOM 255 NZ LYS A 18 -9.023 6.350 1.492 1.00 0.00 N ATOM 0 H LYS A 18 -3.370 4.454 -1.215 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.217 4.166 -1.268 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.285 6.493 -1.036 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.021 6.729 -1.078 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.652 4.928 0.947 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.949 6.631 1.232 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.136 4.633 0.525 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.712 5.067 2.169 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.228 7.454 1.673 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.651 7.021 0.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.607 7.208 1.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.422 5.605 0.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.012 6.024 2.480 1.00 0.00 H new ATOM 269 N LYS A 19 -4.647 5.314 -3.890 1.00 0.00 N ATOM 270 CA LYS A 19 -4.797 5.605 -5.307 1.00 0.00 C ATOM 271 C LYS A 19 -5.301 4.366 -6.035 1.00 0.00 C ATOM 272 O LYS A 19 -6.047 4.459 -7.009 1.00 0.00 O ATOM 273 CB LYS A 19 -3.463 6.072 -5.901 1.00 0.00 C ATOM 274 CG LYS A 19 -3.550 6.480 -7.366 1.00 0.00 C ATOM 275 CD LYS A 19 -2.242 7.079 -7.868 1.00 0.00 C ATOM 276 CE LYS A 19 -1.110 6.060 -7.868 1.00 0.00 C ATOM 277 NZ LYS A 19 -1.330 4.973 -8.859 1.00 0.00 N ATOM 0 H LYS A 19 -3.680 5.258 -3.571 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.524 6.408 -5.430 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.093 6.917 -5.320 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.731 5.271 -5.800 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.806 5.610 -7.970 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.354 7.205 -7.494 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.384 7.463 -8.878 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.967 7.926 -7.240 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.169 6.565 -8.088 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.014 5.627 -6.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.471 4.391 -8.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.126 4.378 -8.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.547 5.388 -9.787 1.00 0.00 H new ATOM 291 N ALA A 20 -4.907 3.203 -5.532 1.00 0.00 N ATOM 292 CA ALA A 20 -5.326 1.939 -6.111 1.00 0.00 C ATOM 293 C ALA A 20 -6.793 1.671 -5.801 1.00 0.00 C ATOM 294 O ALA A 20 -7.588 1.416 -6.704 1.00 0.00 O ATOM 295 CB ALA A 20 -4.450 0.807 -5.602 1.00 0.00 C ATOM 0 H ALA A 20 -4.295 3.112 -4.721 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.213 1.997 -7.194 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.777 -0.134 -6.045 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.413 0.997 -5.878 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.531 0.744 -4.517 1.00 0.00 H new ATOM 301 N GLY A 21 -7.152 1.750 -4.525 1.00 0.00 N ATOM 302 CA GLY A 21 -8.541 1.578 -4.148 1.00 0.00 C ATOM 303 C GLY A 21 -8.725 0.853 -2.830 1.00 0.00 C ATOM 304 O GLY A 21 -9.835 0.438 -2.498 1.00 0.00 O ATOM 0 H GLY A 21 -6.512 1.929 -3.751 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.016 2.557 -4.084 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.056 1.024 -4.933 1.00 0.00 H new ATOM 308 N MET A 22 -7.652 0.693 -2.069 1.00 0.00 N ATOM 309 CA MET A 22 -7.748 0.019 -0.782 1.00 0.00 C ATOM 310 C MET A 22 -7.645 1.025 0.356 1.00 0.00 C ATOM 311 O MET A 22 -7.602 2.233 0.117 1.00 0.00 O ATOM 312 CB MET A 22 -6.678 -1.067 -0.630 1.00 0.00 C ATOM 313 CG MET A 22 -6.834 -2.239 -1.591 1.00 0.00 C ATOM 314 SD MET A 22 -6.361 -1.838 -3.285 1.00 0.00 S ATOM 315 CE MET A 22 -4.611 -1.517 -3.081 1.00 0.00 C ATOM 0 H MET A 22 -6.716 1.016 -2.316 1.00 0.00 H new ATOM 0 HA MET A 22 -8.723 -0.467 -0.738 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.697 -0.617 -0.780 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.703 -1.445 0.392 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.226 -3.072 -1.239 1.00 0.00 H new ATOM 0 HG3 MET A 22 -7.871 -2.574 -1.580 1.00 0.00 H new ATOM 0 HE1 MET A 22 -4.119 -1.553 -4.053 1.00 0.00 H new ATOM 0 HE2 MET A 22 -4.471 -0.530 -2.640 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.177 -2.272 -2.426 1.00 0.00 H new ATOM 325 N ARG A 23 -7.609 0.537 1.588 1.00 0.00 N ATOM 326 CA ARG A 23 -7.581 1.417 2.749 1.00 0.00 C ATOM 327 C ARG A 23 -6.163 1.576 3.279 1.00 0.00 C ATOM 328 O ARG A 23 -5.625 2.683 3.343 1.00 0.00 O ATOM 329 CB ARG A 23 -8.505 0.869 3.843 1.00 0.00 C ATOM 330 CG ARG A 23 -9.972 0.932 3.467 1.00 0.00 C ATOM 331 CD ARG A 23 -10.878 0.606 4.641 1.00 0.00 C ATOM 332 NE ARG A 23 -10.850 -0.815 4.972 1.00 0.00 N ATOM 333 CZ ARG A 23 -11.326 -1.334 6.100 1.00 0.00 C ATOM 334 NH1 ARG A 23 -11.890 -0.558 7.016 1.00 0.00 N ATOM 335 NH2 ARG A 23 -11.238 -2.637 6.303 1.00 0.00 N ATOM 0 H ARG A 23 -7.599 -0.459 1.809 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.937 2.401 2.445 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.234 -0.165 4.055 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.347 1.434 4.761 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.208 1.929 3.094 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.168 0.233 2.654 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.570 1.187 5.510 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.900 0.904 4.405 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.437 -1.453 4.292 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.962 0.447 6.859 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.252 -0.966 7.878 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.808 -3.235 5.598 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.600 -3.044 7.165 1.00 0.00 H new ATOM 349 N PHE A 24 -5.561 0.459 3.639 1.00 0.00 N ATOM 350 CA PHE A 24 -4.231 0.452 4.228 1.00 0.00 C ATOM 351 C PHE A 24 -3.306 -0.423 3.409 1.00 0.00 C ATOM 352 O PHE A 24 -3.759 -1.347 2.734 1.00 0.00 O ATOM 353 CB PHE A 24 -4.265 -0.074 5.665 1.00 0.00 C ATOM 354 CG PHE A 24 -5.646 -0.366 6.176 1.00 0.00 C ATOM 355 CD1 PHE A 24 -6.352 -1.437 5.668 1.00 0.00 C ATOM 356 CD2 PHE A 24 -6.237 0.423 7.148 1.00 0.00 C ATOM 357 CE1 PHE A 24 -7.619 -1.726 6.112 1.00 0.00 C ATOM 358 CE2 PHE A 24 -7.511 0.139 7.602 1.00 0.00 C ATOM 359 CZ PHE A 24 -8.204 -0.936 7.081 1.00 0.00 C ATOM 0 H PHE A 24 -5.976 -0.467 3.533 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.866 1.479 4.236 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -3.668 -0.984 5.722 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.794 0.658 6.320 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.901 -2.058 4.909 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -5.699 1.266 7.554 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.156 -2.569 5.704 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -7.964 0.757 8.363 1.00 0.00 H new ATOM 0 HZ PHE A 24 -9.201 -1.158 7.431 1.00 0.00 H new ATOM 369 N GLY A 25 -2.016 -0.158 3.514 1.00 0.00 N ATOM 370 CA GLY A 25 -1.038 -0.870 2.719 1.00 0.00 C ATOM 371 C GLY A 25 0.147 -1.310 3.543 1.00 0.00 C ATOM 372 O GLY A 25 0.493 -0.659 4.532 1.00 0.00 O ATOM 0 H GLY A 25 -1.624 0.544 4.142 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.507 -1.742 2.263 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.696 -0.230 1.905 1.00 0.00 H new ATOM 376 N LYS A 26 0.769 -2.407 3.143 1.00 0.00 N ATOM 377 CA LYS A 26 1.928 -2.926 3.840 1.00 0.00 C ATOM 378 C LYS A 26 3.039 -3.203 2.845 1.00 0.00 C ATOM 379 O LYS A 26 2.783 -3.542 1.689 1.00 0.00 O ATOM 380 CB LYS A 26 1.591 -4.210 4.596 1.00 0.00 C ATOM 381 CG LYS A 26 2.689 -4.655 5.551 1.00 0.00 C ATOM 382 CD LYS A 26 2.354 -5.976 6.222 1.00 0.00 C ATOM 383 CE LYS A 26 3.469 -6.420 7.156 1.00 0.00 C ATOM 384 NZ LYS A 26 4.743 -6.667 6.427 1.00 0.00 N ATOM 0 H LYS A 26 0.485 -2.957 2.332 1.00 0.00 H new ATOM 0 HA LYS A 26 2.253 -2.178 4.563 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.669 -4.060 5.158 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.400 -5.007 3.877 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.627 -4.753 5.005 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.841 -3.889 6.312 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.425 -5.876 6.783 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.187 -6.740 5.463 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.629 -5.657 7.917 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.166 -7.329 7.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.400 -7.187 7.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.551 -7.229 5.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.169 -5.758 6.155 1.00 0.00 H new ATOM 398 N CYS A 27 4.267 -3.075 3.302 1.00 0.00 N ATOM 399 CA CYS A 27 5.415 -3.283 2.443 1.00 0.00 C ATOM 400 C CYS A 27 5.897 -4.716 2.572 1.00 0.00 C ATOM 401 O CYS A 27 6.302 -5.148 3.650 1.00 0.00 O ATOM 402 CB CYS A 27 6.542 -2.319 2.803 1.00 0.00 C ATOM 403 SG CYS A 27 7.871 -2.261 1.564 1.00 0.00 S ATOM 0 H CYS A 27 4.497 -2.828 4.265 1.00 0.00 H new ATOM 0 HA CYS A 27 5.117 -3.092 1.412 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.128 -1.318 2.927 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.965 -2.610 3.764 1.00 0.00 H new ATOM 408 N ILE A 28 5.832 -5.462 1.483 1.00 0.00 N ATOM 409 CA ILE A 28 6.195 -6.864 1.522 1.00 0.00 C ATOM 410 C ILE A 28 7.363 -7.135 0.553 1.00 0.00 C ATOM 411 O ILE A 28 8.405 -6.495 0.672 1.00 0.00 O ATOM 412 CB ILE A 28 4.935 -7.741 1.258 1.00 0.00 C ATOM 413 CG1 ILE A 28 3.880 -7.429 2.330 1.00 0.00 C ATOM 414 CG2 ILE A 28 5.237 -9.232 1.253 1.00 0.00 C ATOM 415 CD1 ILE A 28 2.786 -8.469 2.447 1.00 0.00 C ATOM 0 H ILE A 28 5.534 -5.122 0.569 1.00 0.00 H new ATOM 0 HA ILE A 28 6.557 -7.139 2.513 1.00 0.00 H new ATOM 0 HB ILE A 28 4.566 -7.494 0.263 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.377 -7.331 3.295 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.426 -6.464 2.106 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.319 -9.789 1.064 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.963 -9.454 0.471 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.645 -9.524 2.221 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.084 -8.172 3.226 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.260 -8.552 1.496 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.226 -9.433 2.703 1.00 0.00 H new ATOM 427 N ASN A 29 7.202 -8.035 -0.408 1.00 0.00 N ATOM 428 CA ASN A 29 8.301 -8.398 -1.302 1.00 0.00 C ATOM 429 C ASN A 29 8.305 -7.528 -2.554 1.00 0.00 C ATOM 430 O ASN A 29 8.371 -8.024 -3.678 1.00 0.00 O ATOM 431 CB ASN A 29 8.239 -9.893 -1.663 1.00 0.00 C ATOM 432 CG ASN A 29 6.866 -10.370 -2.119 1.00 0.00 C ATOM 433 OD1 ASN A 29 6.126 -9.518 -2.810 1.00 0.00 O flip ATOM 434 ND2 ASN A 29 6.476 -11.505 -1.850 1.00 0.00 N flip ATOM 0 H ASN A 29 6.327 -8.527 -0.590 1.00 0.00 H new ATOM 0 HA ASN A 29 9.238 -8.217 -0.775 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.962 -10.094 -2.453 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.544 -10.478 -0.795 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.073 -12.136 -1.315 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.556 -11.815 -2.162 1.00 0.00 H new ATOM 441 N GLY A 30 8.222 -6.228 -2.351 1.00 0.00 N ATOM 442 CA GLY A 30 8.166 -5.304 -3.464 1.00 0.00 C ATOM 443 C GLY A 30 6.743 -5.050 -3.902 1.00 0.00 C ATOM 444 O GLY A 30 6.498 -4.460 -4.952 1.00 0.00 O ATOM 0 H GLY A 30 8.192 -5.790 -1.430 1.00 0.00 H new ATOM 0 HA2 GLY A 30 8.634 -4.362 -3.180 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.739 -5.705 -4.300 1.00 0.00 H new ATOM 448 N LYS A 31 5.800 -5.507 -3.093 1.00 0.00 N ATOM 449 CA LYS A 31 4.395 -5.317 -3.384 1.00 0.00 C ATOM 450 C LYS A 31 3.749 -4.532 -2.262 1.00 0.00 C ATOM 451 O LYS A 31 4.181 -4.615 -1.107 1.00 0.00 O ATOM 452 CB LYS A 31 3.692 -6.669 -3.525 1.00 0.00 C ATOM 453 CG LYS A 31 3.622 -7.446 -2.218 1.00 0.00 C ATOM 454 CD LYS A 31 2.855 -8.751 -2.354 1.00 0.00 C ATOM 455 CE LYS A 31 1.380 -8.526 -2.661 1.00 0.00 C ATOM 456 NZ LYS A 31 0.609 -9.800 -2.652 1.00 0.00 N ATOM 0 H LYS A 31 5.987 -6.013 -2.228 1.00 0.00 H new ATOM 0 HA LYS A 31 4.302 -4.769 -4.322 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.681 -6.509 -3.900 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.216 -7.268 -4.269 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.633 -7.658 -1.871 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.147 -6.827 -1.457 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.301 -9.351 -3.147 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.948 -9.323 -1.431 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.957 -7.841 -1.926 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.281 -8.049 -3.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.016 -9.853 -3.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.268 -10.604 -2.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.004 -9.833 -1.807 1.00 0.00 H new ATOM 470 N CYS A 32 2.729 -3.772 -2.595 1.00 0.00 N ATOM 471 CA CYS A 32 1.936 -3.112 -1.583 1.00 0.00 C ATOM 472 C CYS A 32 0.756 -4.002 -1.254 1.00 0.00 C ATOM 473 O CYS A 32 -0.326 -3.842 -1.822 1.00 0.00 O ATOM 474 CB CYS A 32 1.428 -1.751 -2.062 1.00 0.00 C ATOM 475 SG CYS A 32 1.046 -0.587 -0.715 1.00 0.00 S ATOM 0 H CYS A 32 2.431 -3.597 -3.554 1.00 0.00 H new ATOM 0 HA CYS A 32 2.557 -2.941 -0.704 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.179 -1.303 -2.713 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.532 -1.901 -2.664 1.00 0.00 H new ATOM 480 N ASP A 33 0.965 -4.963 -0.369 1.00 0.00 N ATOM 481 CA ASP A 33 -0.104 -5.864 0.010 1.00 0.00 C ATOM 482 C ASP A 33 -1.045 -5.145 0.957 1.00 0.00 C ATOM 483 O ASP A 33 -0.710 -4.865 2.108 1.00 0.00 O ATOM 484 CB ASP A 33 0.462 -7.125 0.653 1.00 0.00 C ATOM 485 CG ASP A 33 -0.587 -8.197 0.871 1.00 0.00 C ATOM 486 OD1 ASP A 33 -1.254 -8.191 1.928 1.00 0.00 O ATOM 487 OD2 ASP A 33 -0.741 -9.062 -0.017 1.00 0.00 O ATOM 0 H ASP A 33 1.857 -5.136 0.095 1.00 0.00 H new ATOM 0 HA ASP A 33 -0.657 -6.169 -0.878 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.256 -7.524 0.022 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.915 -6.867 1.610 1.00 0.00 H new ATOM 492 N CYS A 34 -2.211 -4.814 0.439 1.00 0.00 N ATOM 493 CA CYS A 34 -3.149 -3.954 1.134 1.00 0.00 C ATOM 494 C CYS A 34 -4.333 -4.723 1.692 1.00 0.00 C ATOM 495 O CYS A 34 -4.502 -5.915 1.436 1.00 0.00 O ATOM 496 CB CYS A 34 -3.682 -2.900 0.169 1.00 0.00 C ATOM 497 SG CYS A 34 -2.510 -1.582 -0.267 1.00 0.00 S ATOM 0 H CYS A 34 -2.535 -5.133 -0.474 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.611 -3.498 1.965 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.000 -3.398 -0.747 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.569 -2.444 0.609 1.00 0.00 H new ATOM 502 N THR A 35 -5.153 -4.013 2.453 1.00 0.00 N ATOM 503 CA THR A 35 -6.451 -4.497 2.848 1.00 0.00 C ATOM 504 C THR A 35 -7.496 -3.496 2.368 1.00 0.00 C ATOM 505 O THR A 35 -7.400 -2.297 2.651 1.00 0.00 O ATOM 506 CB THR A 35 -6.554 -4.696 4.373 1.00 0.00 C ATOM 507 OG1 THR A 35 -5.608 -5.688 4.796 1.00 0.00 O ATOM 508 CG2 THR A 35 -7.960 -5.129 4.763 1.00 0.00 C ATOM 0 H THR A 35 -4.929 -3.084 2.810 1.00 0.00 H new ATOM 0 HA THR A 35 -6.619 -5.474 2.395 1.00 0.00 H new ATOM 0 HB THR A 35 -6.333 -3.748 4.864 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.675 -5.811 5.766 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.013 -5.264 5.843 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.674 -4.364 4.458 1.00 0.00 H new ATOM 0 HG23 THR A 35 -8.202 -6.069 4.267 1.00 0.00 H new ATOM 516 N PRO A 36 -8.477 -3.967 1.595 1.00 0.00 N ATOM 517 CA PRO A 36 -9.484 -3.111 0.982 1.00 0.00 C ATOM 518 C PRO A 36 -10.613 -2.769 1.949 1.00 0.00 C ATOM 519 O PRO A 36 -10.431 -2.816 3.166 1.00 0.00 O ATOM 520 CB PRO A 36 -9.977 -3.975 -0.175 1.00 0.00 C ATOM 521 CG PRO A 36 -9.866 -5.371 0.326 1.00 0.00 C ATOM 522 CD PRO A 36 -8.694 -5.390 1.271 1.00 0.00 C ATOM 0 HA PRO A 36 -9.096 -2.141 0.673 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.005 -3.730 -0.443 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.371 -3.825 -1.068 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.781 -5.675 0.835 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.713 -6.068 -0.498 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.911 -5.975 2.165 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -7.813 -5.833 0.806 1.00 0.00 H new ATOM 530 N LYS A 37 -11.764 -2.401 1.411 1.00 0.00 N ATOM 531 CA LYS A 37 -12.919 -2.090 2.236 1.00 0.00 C ATOM 532 C LYS A 37 -13.746 -3.348 2.458 1.00 0.00 C ATOM 533 O LYS A 37 -13.492 -4.059 3.449 1.00 0.00 O ATOM 534 CB LYS A 37 -13.786 -0.993 1.603 1.00 0.00 C ATOM 535 CG LYS A 37 -13.098 0.363 1.495 1.00 0.00 C ATOM 536 CD LYS A 37 -12.337 0.526 0.187 1.00 0.00 C ATOM 537 CE LYS A 37 -13.289 0.698 -0.988 1.00 0.00 C ATOM 538 NZ LYS A 37 -12.566 0.825 -2.280 1.00 0.00 N ATOM 539 OXT LYS A 37 -14.630 -3.635 1.621 1.00 0.00 O ATOM 0 H LYS A 37 -11.923 -2.310 0.408 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.559 -1.716 3.194 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -14.089 -1.315 0.606 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -14.696 -0.880 2.192 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -13.844 1.153 1.579 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.409 0.485 2.331 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.677 1.391 0.253 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -11.704 -0.346 0.021 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -13.965 -0.156 -1.034 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -13.904 1.584 -0.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.658 1.798 -2.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.560 0.601 -2.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.973 0.164 -2.972 1.00 0.00 H new TER 553 LYS A 37