USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=7 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 26 LYS NZ :NH3+ -178:sc= 1.14 (180deg=0) USER MOD Set 1.2: A 35 THR OG1 : rot -148:sc= 0.97 USER MOD Set 2.1: A 9 HIS : no HD1:sc= -0.792 K(o=-3.1,f=-1.1) USER MOD Set 2.2: A 12 GLN : amide:sc= -2.34 K(o=-3.1,f=-0.88) USER MOD Single : A 1 VAL N :NH3+ 149:sc= -0.126 (180deg=-0.376) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.022) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -168:sc= -0.0741 (180deg=-0.344) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -171:sc= -0.0188 (180deg=-0.151) USER MOD Single : A 22 MET CE :methyl 170:sc= -0.476 (180deg=-0.946) USER MOD Single : A 29 ASN : amide:sc= -0.133 X(o=-0.13,f=-0.15) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.533 -8.651 -3.348 1.00 0.00 N ATOM 2 CA VAL A 1 -5.018 -7.266 -3.445 1.00 0.00 C ATOM 3 C VAL A 1 -3.501 -7.266 -3.595 1.00 0.00 C ATOM 4 O VAL A 1 -2.884 -8.322 -3.732 1.00 0.00 O ATOM 5 CB VAL A 1 -5.403 -6.418 -2.209 1.00 0.00 C ATOM 6 CG1 VAL A 1 -6.875 -6.051 -2.235 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.070 -7.152 -0.922 1.00 0.00 C ATOM 0 H1 VAL A 1 -6.388 -8.663 -2.755 1.00 0.00 H new ATOM 0 H2 VAL A 1 -5.766 -9.002 -4.299 1.00 0.00 H new ATOM 0 H3 VAL A 1 -4.808 -9.262 -2.922 1.00 0.00 H new ATOM 0 HA VAL A 1 -5.477 -6.820 -4.327 1.00 0.00 H new ATOM 0 HB VAL A 1 -4.818 -5.499 -2.246 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -7.117 -5.455 -1.355 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -7.090 -5.474 -3.134 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -7.477 -6.960 -2.235 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -5.350 -6.535 -0.068 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -5.620 -8.092 -0.886 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -4.000 -7.357 -0.886 1.00 0.00 H new ATOM 19 N GLY A 2 -2.913 -6.077 -3.585 1.00 0.00 N ATOM 20 CA GLY A 2 -1.475 -5.958 -3.678 1.00 0.00 C ATOM 21 C GLY A 2 -1.043 -5.357 -4.996 1.00 0.00 C ATOM 22 O GLY A 2 -1.161 -5.996 -6.041 1.00 0.00 O ATOM 0 H GLY A 2 -3.411 -5.190 -3.514 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.108 -5.339 -2.859 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.021 -6.942 -3.562 1.00 0.00 H new ATOM 26 N ILE A 3 -0.550 -4.126 -4.952 1.00 0.00 N ATOM 27 CA ILE A 3 -0.158 -3.422 -6.166 1.00 0.00 C ATOM 28 C ILE A 3 1.349 -3.532 -6.379 1.00 0.00 C ATOM 29 O ILE A 3 2.066 -4.061 -5.530 1.00 0.00 O ATOM 30 CB ILE A 3 -0.553 -1.926 -6.108 1.00 0.00 C ATOM 31 CG1 ILE A 3 0.560 -1.100 -5.448 1.00 0.00 C ATOM 32 CG2 ILE A 3 -1.870 -1.756 -5.359 1.00 0.00 C ATOM 33 CD1 ILE A 3 0.210 0.351 -5.223 1.00 0.00 C ATOM 0 H ILE A 3 -0.412 -3.596 -4.092 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.685 -3.889 -6.998 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.687 -1.561 -7.126 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.812 -1.553 -4.489 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.453 -1.153 -6.071 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.136 -0.699 -5.326 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.655 -2.312 -5.872 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.762 -2.135 -4.343 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.052 0.860 -4.753 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.012 0.824 -6.179 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.663 0.418 -4.574 1.00 0.00 H new ATOM 45 N ASN A 4 1.819 -3.008 -7.498 1.00 0.00 N ATOM 46 CA ASN A 4 3.240 -3.011 -7.815 1.00 0.00 C ATOM 47 C ASN A 4 3.810 -1.623 -7.582 1.00 0.00 C ATOM 48 O ASN A 4 3.502 -0.681 -8.318 1.00 0.00 O ATOM 49 CB ASN A 4 3.475 -3.449 -9.264 1.00 0.00 C ATOM 50 CG ASN A 4 4.940 -3.385 -9.662 1.00 0.00 C ATOM 51 OD1 ASN A 4 5.403 -2.384 -10.213 1.00 0.00 O ATOM 52 ND2 ASN A 4 5.680 -4.445 -9.379 1.00 0.00 N ATOM 0 H ASN A 4 1.233 -2.571 -8.209 1.00 0.00 H new ATOM 0 HA ASN A 4 3.746 -3.724 -7.165 1.00 0.00 H new ATOM 0 HB2 ASN A 4 3.110 -4.468 -9.396 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.893 -2.813 -9.931 1.00 0.00 H new ATOM 0 HD21 ASN A 4 6.672 -4.453 -9.618 1.00 0.00 H new ATOM 0 HD22 ASN A 4 5.259 -5.254 -8.922 1.00 0.00 H new ATOM 59 N VAL A 5 4.622 -1.496 -6.550 1.00 0.00 N ATOM 60 CA VAL A 5 5.109 -0.200 -6.122 1.00 0.00 C ATOM 61 C VAL A 5 6.414 -0.375 -5.347 1.00 0.00 C ATOM 62 O VAL A 5 6.926 -1.491 -5.242 1.00 0.00 O ATOM 63 CB VAL A 5 4.034 0.503 -5.257 1.00 0.00 C ATOM 64 CG1 VAL A 5 4.064 -0.001 -3.826 1.00 0.00 C ATOM 65 CG2 VAL A 5 4.160 2.021 -5.319 1.00 0.00 C ATOM 0 H VAL A 5 4.959 -2.279 -5.990 1.00 0.00 H new ATOM 0 HA VAL A 5 5.308 0.426 -6.992 1.00 0.00 H new ATOM 0 HB VAL A 5 3.061 0.247 -5.677 1.00 0.00 H new ATOM 0 HG11 VAL A 5 3.298 0.511 -3.244 1.00 0.00 H new ATOM 0 HG12 VAL A 5 3.872 -1.074 -3.814 1.00 0.00 H new ATOM 0 HG13 VAL A 5 5.044 0.197 -3.391 1.00 0.00 H new ATOM 0 HG21 VAL A 5 3.388 2.476 -4.699 1.00 0.00 H new ATOM 0 HG22 VAL A 5 5.142 2.320 -4.953 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.040 2.354 -6.350 1.00 0.00 H new ATOM 75 N ASP A 6 6.946 0.713 -4.815 1.00 0.00 N ATOM 76 CA ASP A 6 8.227 0.671 -4.122 1.00 0.00 C ATOM 77 C ASP A 6 8.121 1.292 -2.746 1.00 0.00 C ATOM 78 O ASP A 6 8.180 2.513 -2.585 1.00 0.00 O ATOM 79 CB ASP A 6 9.314 1.405 -4.892 1.00 0.00 C ATOM 80 CG ASP A 6 9.535 0.874 -6.294 1.00 0.00 C ATOM 81 OD1 ASP A 6 8.821 1.310 -7.221 1.00 0.00 O ATOM 82 OD2 ASP A 6 10.439 0.032 -6.481 1.00 0.00 O ATOM 0 H ASP A 6 6.513 1.636 -4.849 1.00 0.00 H new ATOM 0 HA ASP A 6 8.495 -0.382 -4.039 1.00 0.00 H new ATOM 0 HB2 ASP A 6 9.054 2.462 -4.951 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.249 1.337 -4.336 1.00 0.00 H new ATOM 87 N CYS A 7 7.949 0.450 -1.762 1.00 0.00 N ATOM 88 CA CYS A 7 7.870 0.893 -0.381 1.00 0.00 C ATOM 89 C CYS A 7 9.223 0.819 0.297 1.00 0.00 C ATOM 90 O CYS A 7 9.945 -0.170 0.171 1.00 0.00 O ATOM 91 CB CYS A 7 6.865 0.067 0.419 1.00 0.00 C ATOM 92 SG CYS A 7 7.031 -1.736 0.209 1.00 0.00 S ATOM 0 H CYS A 7 7.859 -0.558 -1.886 1.00 0.00 H new ATOM 0 HA CYS A 7 7.535 1.930 -0.405 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.975 0.309 1.476 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.857 0.363 0.128 1.00 0.00 H new ATOM 97 N LYS A 8 9.571 1.874 1.009 1.00 0.00 N ATOM 98 CA LYS A 8 10.683 1.810 1.937 1.00 0.00 C ATOM 99 C LYS A 8 10.150 1.351 3.285 1.00 0.00 C ATOM 100 O LYS A 8 10.902 0.957 4.172 1.00 0.00 O ATOM 101 CB LYS A 8 11.372 3.167 2.050 1.00 0.00 C ATOM 102 CG LYS A 8 11.788 3.741 0.707 1.00 0.00 C ATOM 103 CD LYS A 8 12.743 2.811 -0.028 1.00 0.00 C ATOM 104 CE LYS A 8 13.185 3.398 -1.359 1.00 0.00 C ATOM 105 NZ LYS A 8 14.074 2.472 -2.111 1.00 0.00 N ATOM 0 H LYS A 8 9.103 2.779 0.963 1.00 0.00 H new ATOM 0 HA LYS A 8 11.430 1.102 1.578 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.700 3.868 2.545 1.00 0.00 H new ATOM 0 HB3 LYS A 8 12.253 3.068 2.684 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.903 3.913 0.094 1.00 0.00 H new ATOM 0 HG3 LYS A 8 12.265 4.709 0.857 1.00 0.00 H new ATOM 0 HD2 LYS A 8 13.617 2.621 0.594 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.257 1.850 -0.197 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.307 3.628 -1.963 1.00 0.00 H new ATOM 0 HE3 LYS A 8 13.707 4.339 -1.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 14.351 2.912 -3.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 14.925 2.273 -1.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 13.568 1.583 -2.301 1.00 0.00 H new ATOM 119 N HIS A 9 8.822 1.413 3.409 1.00 0.00 N ATOM 120 CA HIS A 9 8.108 0.913 4.587 1.00 0.00 C ATOM 121 C HIS A 9 6.605 0.928 4.344 1.00 0.00 C ATOM 122 O HIS A 9 6.138 1.622 3.440 1.00 0.00 O ATOM 123 CB HIS A 9 8.450 1.703 5.863 1.00 0.00 C ATOM 124 CG HIS A 9 8.561 3.183 5.667 1.00 0.00 C ATOM 125 ND1 HIS A 9 9.751 3.803 5.378 1.00 0.00 N ATOM 126 CD2 HIS A 9 7.628 4.162 5.702 1.00 0.00 C ATOM 127 CE1 HIS A 9 9.550 5.092 5.234 1.00 0.00 C ATOM 128 NE2 HIS A 9 8.269 5.346 5.429 1.00 0.00 N ATOM 0 H HIS A 9 8.211 1.811 2.696 1.00 0.00 H new ATOM 0 HA HIS A 9 8.438 -0.114 4.747 1.00 0.00 H new ATOM 0 HB2 HIS A 9 7.685 1.505 6.613 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.393 1.331 6.264 1.00 0.00 H new ATOM 0 HD2 HIS A 9 6.575 4.036 5.907 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.307 5.824 4.995 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.830 6.266 5.384 1.00 0.00 H new ATOM 137 N SER A 10 5.860 0.177 5.140 1.00 0.00 N ATOM 138 CA SER A 10 4.416 0.042 4.957 1.00 0.00 C ATOM 139 C SER A 10 3.700 1.396 5.030 1.00 0.00 C ATOM 140 O SER A 10 2.799 1.669 4.239 1.00 0.00 O ATOM 141 CB SER A 10 3.863 -0.906 6.017 1.00 0.00 C ATOM 142 OG SER A 10 4.228 -0.478 7.320 1.00 0.00 O ATOM 0 H SER A 10 6.232 -0.354 5.927 1.00 0.00 H new ATOM 0 HA SER A 10 4.234 -0.364 3.962 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.777 -0.954 5.937 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.240 -1.913 5.842 1.00 0.00 H new ATOM 0 HG SER A 10 3.861 -1.099 7.983 1.00 0.00 H new ATOM 148 N GLY A 11 4.132 2.243 5.962 1.00 0.00 N ATOM 149 CA GLY A 11 3.476 3.521 6.197 1.00 0.00 C ATOM 150 C GLY A 11 3.282 4.359 4.944 1.00 0.00 C ATOM 151 O GLY A 11 2.221 4.949 4.751 1.00 0.00 O ATOM 0 H GLY A 11 4.935 2.064 6.566 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.503 3.339 6.654 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.064 4.092 6.916 1.00 0.00 H new ATOM 155 N GLN A 12 4.291 4.398 4.082 1.00 0.00 N ATOM 156 CA GLN A 12 4.225 5.221 2.875 1.00 0.00 C ATOM 157 C GLN A 12 3.491 4.502 1.749 1.00 0.00 C ATOM 158 O GLN A 12 3.306 5.053 0.665 1.00 0.00 O ATOM 159 CB GLN A 12 5.623 5.595 2.395 1.00 0.00 C ATOM 160 CG GLN A 12 6.488 4.390 2.082 1.00 0.00 C ATOM 161 CD GLN A 12 7.723 4.754 1.289 1.00 0.00 C ATOM 162 OE1 GLN A 12 7.728 4.670 0.064 1.00 0.00 O ATOM 163 NE2 GLN A 12 8.766 5.183 1.974 1.00 0.00 N ATOM 0 H GLN A 12 5.159 3.875 4.192 1.00 0.00 H new ATOM 0 HA GLN A 12 3.675 6.125 3.136 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.540 6.216 1.503 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.114 6.198 3.159 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.787 3.910 3.014 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.902 3.662 1.522 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.720 5.238 2.992 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.618 5.460 1.486 1.00 0.00 H new ATOM 172 N CYS A 13 3.090 3.269 2.002 1.00 0.00 N ATOM 173 CA CYS A 13 2.407 2.475 0.991 1.00 0.00 C ATOM 174 C CYS A 13 0.923 2.815 0.971 1.00 0.00 C ATOM 175 O CYS A 13 0.199 2.452 0.048 1.00 0.00 O ATOM 176 CB CYS A 13 2.603 0.983 1.259 1.00 0.00 C ATOM 177 SG CYS A 13 2.870 -0.004 -0.244 1.00 0.00 S ATOM 0 H CYS A 13 3.224 2.795 2.895 1.00 0.00 H new ATOM 0 HA CYS A 13 2.836 2.711 0.017 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.456 0.852 1.925 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.728 0.600 1.783 1.00 0.00 H new ATOM 182 N LEU A 14 0.489 3.540 1.989 1.00 0.00 N ATOM 183 CA LEU A 14 -0.908 3.924 2.134 1.00 0.00 C ATOM 184 C LEU A 14 -1.363 4.828 0.990 1.00 0.00 C ATOM 185 O LEU A 14 -2.450 4.649 0.443 1.00 0.00 O ATOM 186 CB LEU A 14 -1.113 4.632 3.474 1.00 0.00 C ATOM 187 CG LEU A 14 -1.392 3.725 4.675 1.00 0.00 C ATOM 188 CD1 LEU A 14 -0.267 2.733 4.869 1.00 0.00 C ATOM 189 CD2 LEU A 14 -1.572 4.563 5.928 1.00 0.00 C ATOM 0 H LEU A 14 1.093 3.879 2.738 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.512 3.018 2.102 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.224 5.224 3.690 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.943 5.330 3.370 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.310 3.170 4.483 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.486 2.098 5.728 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.169 2.115 3.977 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.666 3.270 5.043 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.770 3.909 6.777 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.664 5.137 6.115 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -2.411 5.245 5.792 1.00 0.00 H new ATOM 201 N LYS A 15 -0.515 5.782 0.628 1.00 0.00 N ATOM 202 CA LYS A 15 -0.820 6.748 -0.414 1.00 0.00 C ATOM 203 C LYS A 15 -1.167 6.073 -1.755 1.00 0.00 C ATOM 204 O LYS A 15 -2.266 6.285 -2.278 1.00 0.00 O ATOM 205 CB LYS A 15 0.355 7.726 -0.558 1.00 0.00 C ATOM 206 CG LYS A 15 0.423 8.418 -1.903 1.00 0.00 C ATOM 207 CD LYS A 15 -0.698 9.426 -2.094 1.00 0.00 C ATOM 208 CE LYS A 15 -0.651 10.043 -3.482 1.00 0.00 C ATOM 209 NZ LYS A 15 0.707 10.548 -3.824 1.00 0.00 N ATOM 0 H LYS A 15 0.405 5.906 1.051 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.712 7.302 -0.120 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.282 8.482 0.224 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.287 7.185 -0.393 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.383 8.924 -2.000 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.375 7.671 -2.695 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.660 8.937 -1.943 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.618 10.210 -1.341 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.958 9.301 -4.219 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.367 10.863 -3.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.653 11.136 -4.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.074 11.118 -3.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.343 9.744 -3.996 1.00 0.00 H new ATOM 223 N PRO A 16 -0.269 5.248 -2.341 1.00 0.00 N ATOM 224 CA PRO A 16 -0.544 4.611 -3.630 1.00 0.00 C ATOM 225 C PRO A 16 -1.593 3.517 -3.514 1.00 0.00 C ATOM 226 O PRO A 16 -2.274 3.183 -4.483 1.00 0.00 O ATOM 227 CB PRO A 16 0.801 4.016 -4.037 1.00 0.00 C ATOM 228 CG PRO A 16 1.507 3.770 -2.753 1.00 0.00 C ATOM 229 CD PRO A 16 1.063 4.868 -1.822 1.00 0.00 C ATOM 0 HA PRO A 16 -0.943 5.320 -4.356 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.671 3.092 -4.601 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.362 4.702 -4.672 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.254 2.790 -2.350 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.588 3.788 -2.892 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.007 4.520 -0.790 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.754 5.711 -1.837 1.00 0.00 H new ATOM 237 N CYS A 17 -1.722 2.974 -2.318 1.00 0.00 N ATOM 238 CA CYS A 17 -2.704 1.941 -2.047 1.00 0.00 C ATOM 239 C CYS A 17 -4.102 2.530 -2.101 1.00 0.00 C ATOM 240 O CYS A 17 -5.043 1.918 -2.619 1.00 0.00 O ATOM 241 CB CYS A 17 -2.452 1.327 -0.677 1.00 0.00 C ATOM 242 SG CYS A 17 -3.646 0.043 -0.226 1.00 0.00 S ATOM 0 H CYS A 17 -1.153 3.234 -1.512 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.616 1.162 -2.804 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.449 0.901 -0.658 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.478 2.115 0.075 1.00 0.00 H new ATOM 247 N LYS A 18 -4.222 3.740 -1.583 1.00 0.00 N ATOM 248 CA LYS A 18 -5.481 4.448 -1.584 1.00 0.00 C ATOM 249 C LYS A 18 -5.811 4.890 -3.000 1.00 0.00 C ATOM 250 O LYS A 18 -6.973 4.902 -3.408 1.00 0.00 O ATOM 251 CB LYS A 18 -5.400 5.652 -0.651 1.00 0.00 C ATOM 252 CG LYS A 18 -6.673 6.474 -0.626 1.00 0.00 C ATOM 253 CD LYS A 18 -7.831 5.676 -0.059 1.00 0.00 C ATOM 254 CE LYS A 18 -9.137 6.445 -0.153 1.00 0.00 C ATOM 255 NZ LYS A 18 -10.286 5.646 0.343 1.00 0.00 N ATOM 0 H LYS A 18 -3.452 4.253 -1.153 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.272 3.788 -1.227 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.178 5.307 0.359 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.570 6.288 -0.960 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.518 7.371 -0.026 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.916 6.804 -1.636 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.923 4.733 -0.599 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.628 5.428 0.983 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.059 7.366 0.425 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.315 6.733 -1.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.159 6.206 0.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.377 4.779 -0.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.128 5.393 1.339 1.00 0.00 H new ATOM 269 N LYS A 19 -4.768 5.241 -3.742 1.00 0.00 N ATOM 270 CA LYS A 19 -4.899 5.591 -5.148 1.00 0.00 C ATOM 271 C LYS A 19 -5.438 4.393 -5.924 1.00 0.00 C ATOM 272 O LYS A 19 -6.254 4.540 -6.833 1.00 0.00 O ATOM 273 CB LYS A 19 -3.531 6.044 -5.691 1.00 0.00 C ATOM 274 CG LYS A 19 -3.518 6.466 -7.157 1.00 0.00 C ATOM 275 CD LYS A 19 -3.396 5.271 -8.093 1.00 0.00 C ATOM 276 CE LYS A 19 -3.288 5.704 -9.544 1.00 0.00 C ATOM 277 NZ LYS A 19 -4.467 6.493 -9.984 1.00 0.00 N ATOM 0 H LYS A 19 -3.813 5.291 -3.387 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.603 6.415 -5.266 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.177 6.879 -5.087 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.818 5.230 -5.558 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.433 7.013 -7.385 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.686 7.149 -7.330 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.518 4.684 -7.822 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.263 4.622 -7.970 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.385 6.299 -9.677 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.186 4.823 -10.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.424 6.636 -11.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.338 5.980 -9.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.465 7.416 -9.506 1.00 0.00 H new ATOM 291 N ALA A 20 -4.979 3.205 -5.544 1.00 0.00 N ATOM 292 CA ALA A 20 -5.427 1.973 -6.170 1.00 0.00 C ATOM 293 C ALA A 20 -6.888 1.704 -5.835 1.00 0.00 C ATOM 294 O ALA A 20 -7.676 1.337 -6.707 1.00 0.00 O ATOM 295 CB ALA A 20 -4.555 0.811 -5.730 1.00 0.00 C ATOM 0 H ALA A 20 -4.293 3.073 -4.801 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.339 2.081 -7.251 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.902 -0.106 -6.207 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.522 1.002 -6.020 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.614 0.701 -4.647 1.00 0.00 H new ATOM 301 N GLY A 21 -7.249 1.891 -4.571 1.00 0.00 N ATOM 302 CA GLY A 21 -8.638 1.752 -4.184 1.00 0.00 C ATOM 303 C GLY A 21 -8.837 1.086 -2.835 1.00 0.00 C ATOM 304 O GLY A 21 -9.968 0.777 -2.461 1.00 0.00 O ATOM 0 H GLY A 21 -6.610 2.134 -3.814 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.099 2.739 -4.162 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.161 1.172 -4.945 1.00 0.00 H new ATOM 308 N MET A 22 -7.759 0.861 -2.096 1.00 0.00 N ATOM 309 CA MET A 22 -7.867 0.207 -0.798 1.00 0.00 C ATOM 310 C MET A 22 -7.627 1.190 0.334 1.00 0.00 C ATOM 311 O MET A 22 -7.495 2.390 0.096 1.00 0.00 O ATOM 312 CB MET A 22 -6.907 -0.977 -0.690 1.00 0.00 C ATOM 313 CG MET A 22 -7.346 -2.184 -1.501 1.00 0.00 C ATOM 314 SD MET A 22 -7.112 -1.981 -3.279 1.00 0.00 S ATOM 315 CE MET A 22 -5.335 -1.780 -3.374 1.00 0.00 C ATOM 0 H MET A 22 -6.810 1.118 -2.368 1.00 0.00 H new ATOM 0 HA MET A 22 -8.885 -0.173 -0.710 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.917 -0.665 -1.023 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.814 -1.266 0.357 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.788 -3.059 -1.167 1.00 0.00 H new ATOM 0 HG3 MET A 22 -8.399 -2.382 -1.302 1.00 0.00 H new ATOM 0 HE1 MET A 22 -5.019 -1.822 -4.416 1.00 0.00 H new ATOM 0 HE2 MET A 22 -5.055 -0.816 -2.949 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.848 -2.579 -2.815 1.00 0.00 H new ATOM 325 N ARG A 23 -7.573 0.692 1.565 1.00 0.00 N ATOM 326 CA ARG A 23 -7.457 1.576 2.717 1.00 0.00 C ATOM 327 C ARG A 23 -5.999 1.783 3.117 1.00 0.00 C ATOM 328 O ARG A 23 -5.491 2.906 3.093 1.00 0.00 O ATOM 329 CB ARG A 23 -8.269 1.028 3.897 1.00 0.00 C ATOM 330 CG ARG A 23 -9.763 0.966 3.618 1.00 0.00 C ATOM 331 CD ARG A 23 -10.583 0.846 4.894 1.00 0.00 C ATOM 332 NE ARG A 23 -10.449 -0.463 5.531 1.00 0.00 N ATOM 333 CZ ARG A 23 -10.983 -0.771 6.713 1.00 0.00 C ATOM 334 NH1 ARG A 23 -11.668 0.140 7.396 1.00 0.00 N ATOM 335 NH2 ARG A 23 -10.828 -1.991 7.213 1.00 0.00 N ATOM 0 H ARG A 23 -7.607 -0.303 1.788 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.863 2.547 2.435 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.910 0.029 4.144 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.095 1.654 4.772 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.067 1.862 3.076 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.975 0.115 2.971 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.271 1.620 5.595 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.633 1.028 4.665 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.916 -1.183 5.043 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.787 1.079 7.016 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.075 -0.100 8.300 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.301 -2.692 6.693 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.236 -2.227 8.117 1.00 0.00 H new ATOM 349 N PHE A 24 -5.329 0.699 3.469 1.00 0.00 N ATOM 350 CA PHE A 24 -3.953 0.770 3.949 1.00 0.00 C ATOM 351 C PHE A 24 -3.081 -0.232 3.217 1.00 0.00 C ATOM 352 O PHE A 24 -3.583 -1.204 2.650 1.00 0.00 O ATOM 353 CB PHE A 24 -3.869 0.493 5.455 1.00 0.00 C ATOM 354 CG PHE A 24 -5.184 0.168 6.099 1.00 0.00 C ATOM 355 CD1 PHE A 24 -5.841 -0.990 5.754 1.00 0.00 C ATOM 356 CD2 PHE A 24 -5.753 1.004 7.043 1.00 0.00 C ATOM 357 CE1 PHE A 24 -7.045 -1.321 6.327 1.00 0.00 C ATOM 358 CE2 PHE A 24 -6.963 0.681 7.627 1.00 0.00 C ATOM 359 CZ PHE A 24 -7.610 -0.485 7.269 1.00 0.00 C ATOM 0 H PHE A 24 -5.714 -0.245 3.432 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.597 1.782 3.755 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -3.182 -0.336 5.622 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.442 1.365 5.949 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.403 -1.650 5.020 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -5.248 1.916 7.326 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -7.548 -2.233 6.041 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -7.402 1.339 8.362 1.00 0.00 H new ATOM 0 HZ PHE A 24 -8.555 -0.742 7.724 1.00 0.00 H new ATOM 369 N GLY A 25 -1.776 -0.010 3.271 1.00 0.00 N ATOM 370 CA GLY A 25 -0.846 -0.844 2.541 1.00 0.00 C ATOM 371 C GLY A 25 0.308 -1.325 3.395 1.00 0.00 C ATOM 372 O GLY A 25 0.830 -0.581 4.228 1.00 0.00 O ATOM 0 H GLY A 25 -1.343 0.739 3.812 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.378 -1.706 2.138 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.454 -0.285 1.691 1.00 0.00 H new ATOM 376 N LYS A 26 0.686 -2.578 3.197 1.00 0.00 N ATOM 377 CA LYS A 26 1.865 -3.146 3.830 1.00 0.00 C ATOM 378 C LYS A 26 3.001 -3.181 2.820 1.00 0.00 C ATOM 379 O LYS A 26 2.788 -2.951 1.630 1.00 0.00 O ATOM 380 CB LYS A 26 1.596 -4.565 4.348 1.00 0.00 C ATOM 381 CG LYS A 26 0.836 -4.632 5.669 1.00 0.00 C ATOM 382 CD LYS A 26 -0.615 -4.194 5.542 1.00 0.00 C ATOM 383 CE LYS A 26 -1.364 -4.404 6.850 1.00 0.00 C ATOM 384 NZ LYS A 26 -2.768 -3.920 6.780 1.00 0.00 N ATOM 0 H LYS A 26 0.184 -3.229 2.593 1.00 0.00 H new ATOM 0 HA LYS A 26 2.133 -2.522 4.683 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.031 -5.111 3.592 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.549 -5.080 4.467 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.870 -5.653 6.050 1.00 0.00 H new ATOM 0 HG3 LYS A 26 1.337 -4.001 6.403 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.658 -3.142 5.259 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.101 -4.758 4.746 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.360 -5.464 7.102 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.842 -3.883 7.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.227 -4.053 7.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.775 -2.910 6.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.285 -4.458 6.056 1.00 0.00 H new ATOM 398 N CYS A 27 4.195 -3.479 3.285 1.00 0.00 N ATOM 399 CA CYS A 27 5.359 -3.463 2.419 1.00 0.00 C ATOM 400 C CYS A 27 5.840 -4.875 2.118 1.00 0.00 C ATOM 401 O CYS A 27 6.389 -5.562 2.985 1.00 0.00 O ATOM 402 CB CYS A 27 6.486 -2.652 3.054 1.00 0.00 C ATOM 403 SG CYS A 27 7.898 -2.349 1.941 1.00 0.00 S ATOM 0 H CYS A 27 4.387 -3.735 4.254 1.00 0.00 H new ATOM 0 HA CYS A 27 5.069 -2.993 1.479 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.087 -1.694 3.388 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.842 -3.176 3.941 1.00 0.00 H new ATOM 408 N ILE A 28 5.615 -5.309 0.889 1.00 0.00 N ATOM 409 CA ILE A 28 6.092 -6.578 0.421 1.00 0.00 C ATOM 410 C ILE A 28 7.291 -6.335 -0.494 1.00 0.00 C ATOM 411 O ILE A 28 7.484 -5.204 -0.938 1.00 0.00 O ATOM 412 CB ILE A 28 4.932 -7.327 -0.285 1.00 0.00 C ATOM 413 CG1 ILE A 28 4.068 -8.000 0.765 1.00 0.00 C ATOM 414 CG2 ILE A 28 5.411 -8.328 -1.321 1.00 0.00 C ATOM 415 CD1 ILE A 28 3.124 -9.036 0.204 1.00 0.00 C ATOM 0 H ILE A 28 5.092 -4.779 0.192 1.00 0.00 H new ATOM 0 HA ILE A 28 6.426 -7.211 1.243 1.00 0.00 H new ATOM 0 HB ILE A 28 4.346 -6.592 -0.836 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.714 -8.473 1.505 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.489 -7.239 1.288 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.551 -8.818 -1.778 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.985 -7.810 -2.090 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.041 -9.076 -0.840 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.540 -9.473 1.014 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.453 -8.565 -0.514 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.697 -9.819 -0.294 1.00 0.00 H new ATOM 427 N ASN A 29 8.097 -7.372 -0.742 1.00 0.00 N ATOM 428 CA ASN A 29 9.349 -7.253 -1.510 1.00 0.00 C ATOM 429 C ASN A 29 9.212 -6.319 -2.715 1.00 0.00 C ATOM 430 O ASN A 29 10.128 -5.556 -3.023 1.00 0.00 O ATOM 431 CB ASN A 29 9.832 -8.636 -1.970 1.00 0.00 C ATOM 432 CG ASN A 29 8.841 -9.349 -2.875 1.00 0.00 C ATOM 433 OD1 ASN A 29 7.952 -10.055 -2.405 1.00 0.00 O ATOM 434 ND2 ASN A 29 8.993 -9.179 -4.180 1.00 0.00 N ATOM 0 H ASN A 29 7.903 -8.319 -0.418 1.00 0.00 H new ATOM 0 HA ASN A 29 10.088 -6.813 -0.840 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.780 -8.525 -2.497 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.024 -9.256 -1.094 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.360 -9.642 -4.832 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.743 -8.585 -4.533 1.00 0.00 H new ATOM 441 N GLY A 30 8.070 -6.372 -3.386 1.00 0.00 N ATOM 442 CA GLY A 30 7.814 -5.455 -4.472 1.00 0.00 C ATOM 443 C GLY A 30 6.345 -5.115 -4.594 1.00 0.00 C ATOM 444 O GLY A 30 5.915 -4.549 -5.599 1.00 0.00 O ATOM 0 H GLY A 30 7.318 -7.034 -3.196 1.00 0.00 H new ATOM 0 HA2 GLY A 30 8.386 -4.540 -4.316 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.163 -5.894 -5.407 1.00 0.00 H new ATOM 448 N LYS A 31 5.569 -5.450 -3.568 1.00 0.00 N ATOM 449 CA LYS A 31 4.131 -5.288 -3.643 1.00 0.00 C ATOM 450 C LYS A 31 3.637 -4.407 -2.524 1.00 0.00 C ATOM 451 O LYS A 31 4.208 -4.389 -1.432 1.00 0.00 O ATOM 452 CB LYS A 31 3.416 -6.637 -3.560 1.00 0.00 C ATOM 453 CG LYS A 31 3.712 -7.574 -4.713 1.00 0.00 C ATOM 454 CD LYS A 31 3.006 -8.903 -4.525 1.00 0.00 C ATOM 455 CE LYS A 31 3.246 -9.837 -5.698 1.00 0.00 C ATOM 456 NZ LYS A 31 2.605 -11.159 -5.489 1.00 0.00 N ATOM 0 H LYS A 31 5.912 -5.831 -2.686 1.00 0.00 H new ATOM 0 HA LYS A 31 3.908 -4.824 -4.604 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.698 -7.127 -2.628 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.341 -6.463 -3.516 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.392 -7.117 -5.650 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.787 -7.736 -4.788 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.356 -9.374 -3.607 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.936 -8.733 -4.408 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.856 -9.384 -6.609 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.318 -9.971 -5.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 2.791 -11.769 -6.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.995 -11.603 -4.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.579 -11.033 -5.376 1.00 0.00 H new ATOM 470 N CYS A 32 2.578 -3.683 -2.793 1.00 0.00 N ATOM 471 CA CYS A 32 1.859 -3.015 -1.739 1.00 0.00 C ATOM 472 C CYS A 32 0.725 -3.920 -1.318 1.00 0.00 C ATOM 473 O CYS A 32 -0.376 -3.838 -1.866 1.00 0.00 O ATOM 474 CB CYS A 32 1.303 -1.672 -2.200 1.00 0.00 C ATOM 475 SG CYS A 32 0.998 -0.498 -0.846 1.00 0.00 S ATOM 0 H CYS A 32 2.197 -3.542 -3.729 1.00 0.00 H new ATOM 0 HA CYS A 32 2.536 -2.815 -0.909 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.002 -1.224 -2.906 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.370 -1.841 -2.738 1.00 0.00 H new ATOM 480 N ASP A 33 1.002 -4.810 -0.380 1.00 0.00 N ATOM 481 CA ASP A 33 -0.014 -5.735 0.089 1.00 0.00 C ATOM 482 C ASP A 33 -0.995 -4.996 0.980 1.00 0.00 C ATOM 483 O ASP A 33 -0.755 -4.766 2.163 1.00 0.00 O ATOM 484 CB ASP A 33 0.627 -6.905 0.830 1.00 0.00 C ATOM 485 CG ASP A 33 -0.396 -7.885 1.369 1.00 0.00 C ATOM 486 OD1 ASP A 33 -0.994 -8.638 0.573 1.00 0.00 O ATOM 487 OD2 ASP A 33 -0.621 -7.891 2.600 1.00 0.00 O ATOM 0 H ASP A 33 1.913 -4.911 0.068 1.00 0.00 H new ATOM 0 HA ASP A 33 -0.554 -6.143 -0.766 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.306 -7.428 0.157 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.228 -6.522 1.655 1.00 0.00 H new ATOM 492 N CYS A 34 -2.089 -4.597 0.362 1.00 0.00 N ATOM 493 CA CYS A 34 -3.064 -3.722 0.979 1.00 0.00 C ATOM 494 C CYS A 34 -4.096 -4.470 1.795 1.00 0.00 C ATOM 495 O CYS A 34 -4.218 -5.691 1.714 1.00 0.00 O ATOM 496 CB CYS A 34 -3.788 -2.934 -0.102 1.00 0.00 C ATOM 497 SG CYS A 34 -2.780 -1.657 -0.897 1.00 0.00 S ATOM 0 H CYS A 34 -2.327 -4.874 -0.590 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.516 -3.066 1.655 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.142 -3.627 -0.865 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.669 -2.464 0.336 1.00 0.00 H new ATOM 502 N THR A 35 -4.846 -3.711 2.573 1.00 0.00 N ATOM 503 CA THR A 35 -6.016 -4.216 3.230 1.00 0.00 C ATOM 504 C THR A 35 -7.160 -3.263 2.929 1.00 0.00 C ATOM 505 O THR A 35 -7.073 -2.066 3.209 1.00 0.00 O ATOM 506 CB THR A 35 -5.827 -4.336 4.751 1.00 0.00 C ATOM 507 OG1 THR A 35 -4.643 -5.094 5.045 1.00 0.00 O ATOM 508 CG2 THR A 35 -7.041 -5.011 5.369 1.00 0.00 C ATOM 0 H THR A 35 -4.653 -2.727 2.761 1.00 0.00 H new ATOM 0 HA THR A 35 -6.223 -5.220 2.859 1.00 0.00 H new ATOM 0 HB THR A 35 -5.718 -3.337 5.174 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.771 -5.591 5.880 1.00 0.00 H new ATOM 0 HG21 THR A 35 -6.902 -5.094 6.447 1.00 0.00 H new ATOM 0 HG22 THR A 35 -7.932 -4.418 5.162 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.161 -6.006 4.941 1.00 0.00 H new ATOM 516 N PRO A 36 -8.217 -3.758 2.294 1.00 0.00 N ATOM 517 CA PRO A 36 -9.358 -2.941 1.946 1.00 0.00 C ATOM 518 C PRO A 36 -10.340 -2.823 3.108 1.00 0.00 C ATOM 519 O PRO A 36 -9.966 -2.986 4.271 1.00 0.00 O ATOM 520 CB PRO A 36 -9.962 -3.695 0.766 1.00 0.00 C ATOM 521 CG PRO A 36 -9.617 -5.130 0.995 1.00 0.00 C ATOM 522 CD PRO A 36 -8.386 -5.158 1.868 1.00 0.00 C ATOM 0 HA PRO A 36 -9.095 -1.911 1.706 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.042 -3.553 0.720 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.553 -3.338 -0.179 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.443 -5.652 1.478 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.429 -5.637 0.048 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.518 -5.822 2.722 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -7.515 -5.516 1.318 1.00 0.00 H new ATOM 530 N LYS A 37 -11.579 -2.506 2.793 1.00 0.00 N ATOM 531 CA LYS A 37 -12.607 -2.353 3.810 1.00 0.00 C ATOM 532 C LYS A 37 -13.139 -3.717 4.246 1.00 0.00 C ATOM 533 O LYS A 37 -13.574 -4.499 3.375 1.00 0.00 O ATOM 534 CB LYS A 37 -13.754 -1.432 3.338 1.00 0.00 C ATOM 535 CG LYS A 37 -14.577 -1.939 2.152 1.00 0.00 C ATOM 536 CD LYS A 37 -13.830 -1.820 0.831 1.00 0.00 C ATOM 537 CE LYS A 37 -14.736 -2.126 -0.350 1.00 0.00 C ATOM 538 NZ LYS A 37 -14.000 -2.105 -1.641 1.00 0.00 N ATOM 539 OXT LYS A 37 -13.108 -4.004 5.461 1.00 0.00 O ATOM 0 H LYS A 37 -11.902 -2.348 1.839 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.147 -1.871 4.673 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -14.428 -1.265 4.178 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -13.330 -0.464 3.073 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -14.847 -2.982 2.320 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -15.507 -1.374 2.092 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -13.426 -0.813 0.730 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -12.982 -2.505 0.828 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -15.194 -3.105 -0.210 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -15.546 -1.397 -0.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -14.657 -2.319 -2.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -13.584 -1.163 -1.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -13.243 -2.818 -1.621 1.00 0.00 H new TER 553 LYS A 37