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 9 HIS : no HD1:sc= -1.71 X(o=-2.3,f=-2.4!) USER MOD Set 1.2: A 12 GLN : amide:sc= -0.549! C(o=-2.3!,f=-7.3!) USER MOD Single : A 1 VAL N :NH3+ 149:sc= -0.159 (180deg=-0.352) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 166:sc= -0.0731 (180deg=-0.341) USER MOD Single : A 10 SER OG : rot 180:sc= 0.00443 USER MOD Single : A 15 LYS NZ :NH3+ -121:sc= -0.0464 (180deg=-0.137) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 169:sc= -0.012 (180deg=-0.143) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 167:sc= -0.0268 (180deg=-0.233) USER MOD Single : A 29 ASN : amide:sc= -0.0763 X(o=-0.076,f=-0.078) USER MOD Single : A 31 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0596) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -159:sc= 1.24 (180deg=0.801) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.222 -8.847 -3.872 1.00 0.00 N ATOM 2 CA VAL A 1 -4.883 -7.409 -3.779 1.00 0.00 C ATOM 3 C VAL A 1 -3.382 -7.224 -3.611 1.00 0.00 C ATOM 4 O VAL A 1 -2.633 -8.199 -3.565 1.00 0.00 O ATOM 5 CB VAL A 1 -5.623 -6.710 -2.617 1.00 0.00 C ATOM 6 CG1 VAL A 1 -7.094 -6.520 -2.960 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.469 -7.506 -1.326 1.00 0.00 C ATOM 0 H1 VAL A 1 -6.168 -9.007 -3.471 1.00 0.00 H new ATOM 0 H2 VAL A 1 -5.214 -9.142 -4.869 1.00 0.00 H new ATOM 0 H3 VAL A 1 -4.522 -9.404 -3.341 1.00 0.00 H new ATOM 0 HA VAL A 1 -5.207 -6.946 -4.711 1.00 0.00 H new ATOM 0 HB VAL A 1 -5.176 -5.727 -2.466 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -7.600 -6.026 -2.131 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -7.182 -5.906 -3.856 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -7.554 -7.492 -3.139 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -5.997 -6.997 -0.520 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -5.887 -8.503 -1.461 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -4.412 -7.587 -1.073 1.00 0.00 H new ATOM 19 N GLY A 2 -2.947 -5.976 -3.512 1.00 0.00 N ATOM 20 CA GLY A 2 -1.530 -5.694 -3.467 1.00 0.00 C ATOM 21 C GLY A 2 -1.060 -5.138 -4.788 1.00 0.00 C ATOM 22 O GLY A 2 -1.364 -5.696 -5.841 1.00 0.00 O ATOM 0 H GLY A 2 -3.551 -5.155 -3.462 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.320 -4.980 -2.670 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.979 -6.605 -3.232 1.00 0.00 H new ATOM 26 N ILE A 3 -0.338 -4.036 -4.744 1.00 0.00 N ATOM 27 CA ILE A 3 0.009 -3.321 -5.959 1.00 0.00 C ATOM 28 C ILE A 3 1.486 -3.472 -6.292 1.00 0.00 C ATOM 29 O ILE A 3 2.250 -4.085 -5.543 1.00 0.00 O ATOM 30 CB ILE A 3 -0.332 -1.830 -5.816 1.00 0.00 C ATOM 31 CG1 ILE A 3 0.618 -1.176 -4.816 1.00 0.00 C ATOM 32 CG2 ILE A 3 -1.783 -1.674 -5.376 1.00 0.00 C ATOM 33 CD1 ILE A 3 0.323 0.278 -4.549 1.00 0.00 C ATOM 0 H ILE A 3 0.019 -3.617 -3.885 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.574 -3.754 -6.772 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.210 -1.333 -6.778 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.572 -1.724 -3.875 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.639 -1.267 -5.188 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.021 -0.615 -5.276 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.439 -2.124 -6.121 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.928 -2.171 -4.417 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.042 0.669 -3.829 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.399 0.841 -5.479 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.685 0.377 -4.146 1.00 0.00 H new ATOM 45 N ASN A 4 1.881 -2.871 -7.402 1.00 0.00 N ATOM 46 CA ASN A 4 3.232 -3.002 -7.923 1.00 0.00 C ATOM 47 C ASN A 4 4.037 -1.740 -7.671 1.00 0.00 C ATOM 48 O ASN A 4 4.829 -1.311 -8.513 1.00 0.00 O ATOM 49 CB ASN A 4 3.197 -3.300 -9.420 1.00 0.00 C ATOM 50 CG ASN A 4 3.060 -4.777 -9.721 1.00 0.00 C ATOM 51 OD1 ASN A 4 1.955 -5.299 -9.851 1.00 0.00 O ATOM 52 ND2 ASN A 4 4.185 -5.462 -9.837 1.00 0.00 N ATOM 0 H ASN A 4 1.274 -2.278 -7.968 1.00 0.00 H new ATOM 0 HA ASN A 4 3.713 -3.830 -7.403 1.00 0.00 H new ATOM 0 HB2 ASN A 4 2.364 -2.763 -9.873 1.00 0.00 H new ATOM 0 HB3 ASN A 4 4.109 -2.923 -9.882 1.00 0.00 H new ATOM 0 HD21 ASN A 4 4.155 -6.461 -10.042 1.00 0.00 H new ATOM 0 HD22 ASN A 4 5.083 -4.992 -9.722 1.00 0.00 H new ATOM 59 N VAL A 5 3.821 -1.140 -6.518 1.00 0.00 N ATOM 60 CA VAL A 5 4.565 0.038 -6.127 1.00 0.00 C ATOM 61 C VAL A 5 5.700 -0.378 -5.195 1.00 0.00 C ATOM 62 O VAL A 5 5.651 -1.451 -4.590 1.00 0.00 O ATOM 63 CB VAL A 5 3.638 1.091 -5.463 1.00 0.00 C ATOM 64 CG1 VAL A 5 3.975 1.323 -4.002 1.00 0.00 C ATOM 65 CG2 VAL A 5 3.679 2.402 -6.225 1.00 0.00 C ATOM 0 H VAL A 5 3.132 -1.451 -5.833 1.00 0.00 H new ATOM 0 HA VAL A 5 4.989 0.509 -7.014 1.00 0.00 H new ATOM 0 HB VAL A 5 2.627 0.686 -5.502 1.00 0.00 H new ATOM 0 HG11 VAL A 5 3.297 2.068 -3.586 1.00 0.00 H new ATOM 0 HG12 VAL A 5 3.869 0.388 -3.451 1.00 0.00 H new ATOM 0 HG13 VAL A 5 5.002 1.679 -3.918 1.00 0.00 H new ATOM 0 HG21 VAL A 5 3.022 3.125 -5.741 1.00 0.00 H new ATOM 0 HG22 VAL A 5 4.699 2.787 -6.232 1.00 0.00 H new ATOM 0 HG23 VAL A 5 3.346 2.238 -7.250 1.00 0.00 H new ATOM 75 N ASP A 6 6.718 0.456 -5.095 1.00 0.00 N ATOM 76 CA ASP A 6 7.905 0.116 -4.322 1.00 0.00 C ATOM 77 C ASP A 6 7.891 0.835 -2.989 1.00 0.00 C ATOM 78 O ASP A 6 7.995 2.060 -2.930 1.00 0.00 O ATOM 79 CB ASP A 6 9.182 0.482 -5.077 1.00 0.00 C ATOM 80 CG ASP A 6 9.292 -0.204 -6.423 1.00 0.00 C ATOM 81 OD1 ASP A 6 9.728 -1.376 -6.466 1.00 0.00 O ATOM 82 OD2 ASP A 6 8.936 0.421 -7.446 1.00 0.00 O ATOM 0 H ASP A 6 6.750 1.374 -5.538 1.00 0.00 H new ATOM 0 HA ASP A 6 7.892 -0.961 -4.158 1.00 0.00 H new ATOM 0 HB2 ASP A 6 9.215 1.562 -5.222 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.046 0.216 -4.468 1.00 0.00 H new ATOM 87 N CYS A 7 7.748 0.073 -1.926 1.00 0.00 N ATOM 88 CA CYS A 7 7.730 0.639 -0.590 1.00 0.00 C ATOM 89 C CYS A 7 9.115 0.674 0.018 1.00 0.00 C ATOM 90 O CYS A 7 9.857 -0.306 -0.023 1.00 0.00 O ATOM 91 CB CYS A 7 6.812 -0.155 0.336 1.00 0.00 C ATOM 92 SG CYS A 7 7.058 -1.962 0.275 1.00 0.00 S ATOM 0 H CYS A 7 7.642 -0.941 -1.959 1.00 0.00 H new ATOM 0 HA CYS A 7 7.355 1.658 -0.691 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.966 0.186 1.360 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.776 0.067 0.079 1.00 0.00 H new ATOM 97 N LYS A 8 9.467 1.818 0.567 1.00 0.00 N ATOM 98 CA LYS A 8 10.606 1.900 1.457 1.00 0.00 C ATOM 99 C LYS A 8 10.152 1.456 2.839 1.00 0.00 C ATOM 100 O LYS A 8 10.956 1.085 3.690 1.00 0.00 O ATOM 101 CB LYS A 8 11.153 3.326 1.506 1.00 0.00 C ATOM 102 CG LYS A 8 11.472 3.899 0.135 1.00 0.00 C ATOM 103 CD LYS A 8 12.551 3.100 -0.579 1.00 0.00 C ATOM 104 CE LYS A 8 12.868 3.689 -1.944 1.00 0.00 C ATOM 105 NZ LYS A 8 13.262 5.122 -1.857 1.00 0.00 N ATOM 0 H LYS A 8 8.982 2.702 0.413 1.00 0.00 H new ATOM 0 HA LYS A 8 11.408 1.255 1.097 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.425 3.969 2.000 1.00 0.00 H new ATOM 0 HB3 LYS A 8 12.056 3.340 2.116 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.567 3.910 -0.473 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.798 4.934 0.241 1.00 0.00 H new ATOM 0 HD2 LYS A 8 13.455 3.082 0.030 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.224 2.067 -0.694 1.00 0.00 H new ATOM 0 HE2 LYS A 8 13.674 3.119 -2.406 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.997 3.592 -2.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.693 5.419 -2.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.420 5.703 -1.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 13.949 5.247 -1.086 1.00 0.00 H new ATOM 119 N HIS A 9 8.833 1.500 3.037 1.00 0.00 N ATOM 120 CA HIS A 9 8.211 1.069 4.284 1.00 0.00 C ATOM 121 C HIS A 9 6.699 1.010 4.121 1.00 0.00 C ATOM 122 O HIS A 9 6.165 1.575 3.164 1.00 0.00 O ATOM 123 CB HIS A 9 8.583 1.991 5.456 1.00 0.00 C ATOM 124 CG HIS A 9 8.477 3.452 5.151 1.00 0.00 C ATOM 125 ND1 HIS A 9 9.522 4.187 4.642 1.00 0.00 N ATOM 126 CD2 HIS A 9 7.437 4.309 5.262 1.00 0.00 C ATOM 127 CE1 HIS A 9 9.131 5.426 4.447 1.00 0.00 C ATOM 128 NE2 HIS A 9 7.870 5.530 4.815 1.00 0.00 N ATOM 0 H HIS A 9 8.170 1.835 2.338 1.00 0.00 H new ATOM 0 HA HIS A 9 8.589 0.073 4.516 1.00 0.00 H new ATOM 0 HB2 HIS A 9 7.936 1.761 6.303 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.604 1.770 5.766 1.00 0.00 H new ATOM 0 HD2 HIS A 9 6.450 4.075 5.633 1.00 0.00 H new ATOM 0 HE1 HIS A 9 9.741 6.225 4.052 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.308 6.380 4.774 1.00 0.00 H new ATOM 137 N SER A 10 6.016 0.349 5.043 1.00 0.00 N ATOM 138 CA SER A 10 4.570 0.169 4.957 1.00 0.00 C ATOM 139 C SER A 10 3.841 1.508 4.890 1.00 0.00 C ATOM 140 O SER A 10 2.875 1.666 4.140 1.00 0.00 O ATOM 141 CB SER A 10 4.083 -0.642 6.158 1.00 0.00 C ATOM 142 OG SER A 10 4.619 -0.129 7.367 1.00 0.00 O ATOM 0 H SER A 10 6.442 -0.076 5.867 1.00 0.00 H new ATOM 0 HA SER A 10 4.347 -0.371 4.037 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.994 -0.619 6.200 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.375 -1.685 6.040 1.00 0.00 H new ATOM 0 HG SER A 10 4.293 -0.662 8.122 1.00 0.00 H new ATOM 148 N GLY A 11 4.336 2.473 5.659 1.00 0.00 N ATOM 149 CA GLY A 11 3.707 3.777 5.747 1.00 0.00 C ATOM 150 C GLY A 11 3.485 4.441 4.401 1.00 0.00 C ATOM 151 O GLY A 11 2.472 5.112 4.198 1.00 0.00 O ATOM 0 H GLY A 11 5.175 2.371 6.231 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.747 3.674 6.254 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.326 4.428 6.365 1.00 0.00 H new ATOM 155 N GLN A 12 4.417 4.261 3.473 1.00 0.00 N ATOM 156 CA GLN A 12 4.283 4.884 2.161 1.00 0.00 C ATOM 157 C GLN A 12 3.578 3.977 1.155 1.00 0.00 C ATOM 158 O GLN A 12 3.626 4.232 -0.048 1.00 0.00 O ATOM 159 CB GLN A 12 5.628 5.355 1.606 1.00 0.00 C ATOM 160 CG GLN A 12 6.764 4.366 1.743 1.00 0.00 C ATOM 161 CD GLN A 12 7.878 4.655 0.762 1.00 0.00 C ATOM 162 OE1 GLN A 12 7.945 4.050 -0.303 1.00 0.00 O ATOM 163 NE2 GLN A 12 8.728 5.611 1.089 1.00 0.00 N ATOM 0 H GLN A 12 5.259 3.700 3.600 1.00 0.00 H new ATOM 0 HA GLN A 12 3.655 5.762 2.312 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.503 5.596 0.550 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.909 6.278 2.113 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.156 4.401 2.759 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.389 3.356 1.580 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.637 6.090 1.985 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.475 5.871 0.445 1.00 0.00 H new ATOM 172 N CYS A 13 2.931 2.923 1.636 1.00 0.00 N ATOM 173 CA CYS A 13 2.078 2.111 0.782 1.00 0.00 C ATOM 174 C CYS A 13 0.666 2.662 0.813 1.00 0.00 C ATOM 175 O CYS A 13 -0.119 2.445 -0.104 1.00 0.00 O ATOM 176 CB CYS A 13 2.074 0.647 1.225 1.00 0.00 C ATOM 177 SG CYS A 13 3.592 -0.268 0.816 1.00 0.00 S ATOM 0 H CYS A 13 2.981 2.613 2.606 1.00 0.00 H new ATOM 0 HA CYS A 13 2.472 2.151 -0.234 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.920 0.607 2.303 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.225 0.143 0.763 1.00 0.00 H new ATOM 182 N LEU A 14 0.369 3.405 1.874 1.00 0.00 N ATOM 183 CA LEU A 14 -0.951 3.983 2.076 1.00 0.00 C ATOM 184 C LEU A 14 -1.348 4.875 0.905 1.00 0.00 C ATOM 185 O LEU A 14 -2.451 4.772 0.384 1.00 0.00 O ATOM 186 CB LEU A 14 -0.985 4.800 3.373 1.00 0.00 C ATOM 187 CG LEU A 14 -1.164 4.014 4.677 1.00 0.00 C ATOM 188 CD1 LEU A 14 -2.439 3.202 4.636 1.00 0.00 C ATOM 189 CD2 LEU A 14 0.030 3.120 4.940 1.00 0.00 C ATOM 0 H LEU A 14 1.036 3.622 2.615 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.663 3.161 2.146 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.057 5.367 3.442 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.796 5.524 3.298 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.236 4.729 5.496 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.549 2.651 5.570 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.291 3.869 4.505 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.397 2.500 3.803 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.122 2.574 5.871 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.143 2.413 4.118 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.930 3.729 5.020 1.00 0.00 H new ATOM 201 N LYS A 15 -0.431 5.735 0.491 1.00 0.00 N ATOM 202 CA LYS A 15 -0.687 6.700 -0.561 1.00 0.00 C ATOM 203 C LYS A 15 -1.018 6.034 -1.912 1.00 0.00 C ATOM 204 O LYS A 15 -2.100 6.266 -2.456 1.00 0.00 O ATOM 205 CB LYS A 15 0.514 7.647 -0.670 1.00 0.00 C ATOM 206 CG LYS A 15 0.572 8.419 -1.967 1.00 0.00 C ATOM 207 CD LYS A 15 1.806 9.310 -2.038 1.00 0.00 C ATOM 208 CE LYS A 15 3.097 8.499 -2.054 1.00 0.00 C ATOM 209 NZ LYS A 15 3.220 7.670 -3.281 1.00 0.00 N ATOM 0 H LYS A 15 0.512 5.782 0.877 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.576 7.272 -0.296 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.484 8.353 0.160 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.431 7.068 -0.562 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.578 7.722 -2.805 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.325 9.031 -2.067 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.755 9.928 -2.934 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.814 9.987 -1.184 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.950 9.174 -1.986 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.130 7.854 -1.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.300 6.668 -3.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.378 7.805 -3.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.068 7.957 -3.810 1.00 0.00 H new ATOM 223 N PRO A 16 -0.127 5.190 -2.484 1.00 0.00 N ATOM 224 CA PRO A 16 -0.386 4.585 -3.790 1.00 0.00 C ATOM 225 C PRO A 16 -1.507 3.546 -3.747 1.00 0.00 C ATOM 226 O PRO A 16 -2.212 3.349 -4.736 1.00 0.00 O ATOM 227 CB PRO A 16 0.945 3.943 -4.181 1.00 0.00 C ATOM 228 CG PRO A 16 1.688 3.745 -2.906 1.00 0.00 C ATOM 229 CD PRO A 16 1.173 4.770 -1.928 1.00 0.00 C ATOM 0 HA PRO A 16 -0.727 5.328 -4.511 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.786 2.994 -4.693 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.503 4.584 -4.864 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.534 2.736 -2.523 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.760 3.866 -3.062 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.060 4.345 -0.931 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.858 5.613 -1.839 1.00 0.00 H new ATOM 237 N CYS A 17 -1.684 2.893 -2.604 1.00 0.00 N ATOM 238 CA CYS A 17 -2.765 1.954 -2.433 1.00 0.00 C ATOM 239 C CYS A 17 -4.092 2.680 -2.283 1.00 0.00 C ATOM 240 O CYS A 17 -5.144 2.141 -2.617 1.00 0.00 O ATOM 241 CB CYS A 17 -2.491 1.087 -1.221 1.00 0.00 C ATOM 242 SG CYS A 17 -1.376 -0.314 -1.546 1.00 0.00 S ATOM 0 H CYS A 17 -1.086 3.003 -1.785 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.830 1.322 -3.319 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.059 1.706 -0.435 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.438 0.703 -0.841 1.00 0.00 H new ATOM 247 N LYS A 18 -4.041 3.905 -1.783 1.00 0.00 N ATOM 248 CA LYS A 18 -5.219 4.741 -1.694 1.00 0.00 C ATOM 249 C LYS A 18 -5.639 5.183 -3.088 1.00 0.00 C ATOM 250 O LYS A 18 -6.827 5.268 -3.396 1.00 0.00 O ATOM 251 CB LYS A 18 -4.911 5.944 -0.816 1.00 0.00 C ATOM 252 CG LYS A 18 -6.042 6.944 -0.702 1.00 0.00 C ATOM 253 CD LYS A 18 -5.610 8.137 0.126 1.00 0.00 C ATOM 254 CE LYS A 18 -5.402 7.764 1.584 1.00 0.00 C ATOM 255 NZ LYS A 18 -4.994 8.935 2.403 1.00 0.00 N ATOM 0 H LYS A 18 -3.188 4.341 -1.432 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.042 4.181 -1.249 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.652 5.592 0.183 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.032 6.452 -1.213 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.346 7.274 -1.695 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.910 6.470 -0.244 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.685 8.546 -0.280 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.364 8.921 0.055 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.324 7.343 1.986 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.640 6.988 1.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.862 8.639 3.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.101 9.322 2.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.733 9.666 2.356 1.00 0.00 H new ATOM 269 N LYS A 19 -4.649 5.460 -3.929 1.00 0.00 N ATOM 270 CA LYS A 19 -4.903 5.762 -5.330 1.00 0.00 C ATOM 271 C LYS A 19 -5.413 4.513 -6.037 1.00 0.00 C ATOM 272 O LYS A 19 -6.231 4.592 -6.952 1.00 0.00 O ATOM 273 CB LYS A 19 -3.631 6.286 -6.011 1.00 0.00 C ATOM 274 CG LYS A 19 -3.843 6.711 -7.458 1.00 0.00 C ATOM 275 CD LYS A 19 -2.606 7.382 -8.040 1.00 0.00 C ATOM 276 CE LYS A 19 -1.431 6.422 -8.156 1.00 0.00 C ATOM 277 NZ LYS A 19 -1.696 5.322 -9.122 1.00 0.00 N ATOM 0 H LYS A 19 -3.664 5.481 -3.664 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.662 6.542 -5.392 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.249 7.135 -5.444 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.866 5.511 -5.978 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.099 5.838 -8.059 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.689 7.397 -7.515 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.843 7.784 -9.025 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.323 8.226 -7.411 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.544 6.973 -8.470 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.213 5.998 -7.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.814 4.804 -9.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.401 4.671 -8.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.059 5.721 -10.011 1.00 0.00 H new ATOM 291 N ALA A 20 -4.932 3.356 -5.590 1.00 0.00 N ATOM 292 CA ALA A 20 -5.390 2.080 -6.114 1.00 0.00 C ATOM 293 C ALA A 20 -6.842 1.844 -5.717 1.00 0.00 C ATOM 294 O ALA A 20 -7.674 1.477 -6.545 1.00 0.00 O ATOM 295 CB ALA A 20 -4.506 0.946 -5.612 1.00 0.00 C ATOM 0 H ALA A 20 -4.221 3.280 -4.862 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.324 2.105 -7.202 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.865 -0.001 -6.015 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.479 1.113 -5.938 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.540 0.913 -4.523 1.00 0.00 H new ATOM 301 N GLY A 21 -7.136 2.079 -4.444 1.00 0.00 N ATOM 302 CA GLY A 21 -8.493 1.957 -3.958 1.00 0.00 C ATOM 303 C GLY A 21 -8.595 1.125 -2.694 1.00 0.00 C ATOM 304 O GLY A 21 -9.691 0.723 -2.301 1.00 0.00 O ATOM 0 H GLY A 21 -6.453 2.353 -3.738 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -8.895 2.952 -3.766 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.112 1.507 -4.734 1.00 0.00 H new ATOM 308 N MET A 22 -7.468 0.871 -2.046 1.00 0.00 N ATOM 309 CA MET A 22 -7.457 0.045 -0.844 1.00 0.00 C ATOM 310 C MET A 22 -7.406 0.907 0.410 1.00 0.00 C ATOM 311 O MET A 22 -7.241 2.125 0.330 1.00 0.00 O ATOM 312 CB MET A 22 -6.290 -0.948 -0.857 1.00 0.00 C ATOM 313 CG MET A 22 -6.448 -2.063 -1.882 1.00 0.00 C ATOM 314 SD MET A 22 -6.194 -1.500 -3.575 1.00 0.00 S ATOM 315 CE MET A 22 -6.583 -2.986 -4.498 1.00 0.00 C ATOM 0 H MET A 22 -6.553 1.222 -2.329 1.00 0.00 H new ATOM 0 HA MET A 22 -8.385 -0.526 -0.833 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.366 -0.407 -1.061 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.189 -1.389 0.134 1.00 0.00 H new ATOM 0 HG2 MET A 22 -5.737 -2.859 -1.658 1.00 0.00 H new ATOM 0 HG3 MET A 22 -7.446 -2.493 -1.793 1.00 0.00 H new ATOM 0 HE1 MET A 22 -6.470 -2.792 -5.565 1.00 0.00 H new ATOM 0 HE2 MET A 22 -5.905 -3.787 -4.201 1.00 0.00 H new ATOM 0 HE3 MET A 22 -7.610 -3.285 -4.290 1.00 0.00 H new ATOM 325 N ARG A 23 -7.518 0.274 1.570 1.00 0.00 N ATOM 326 CA ARG A 23 -7.687 1.010 2.817 1.00 0.00 C ATOM 327 C ARG A 23 -6.361 1.242 3.521 1.00 0.00 C ATOM 328 O ARG A 23 -6.009 2.372 3.849 1.00 0.00 O ATOM 329 CB ARG A 23 -8.657 0.268 3.742 1.00 0.00 C ATOM 330 CG ARG A 23 -10.071 0.230 3.201 1.00 0.00 C ATOM 331 CD ARG A 23 -11.080 -0.161 4.267 1.00 0.00 C ATOM 332 NE ARG A 23 -11.015 -1.579 4.596 1.00 0.00 N ATOM 333 CZ ARG A 23 -11.427 -2.095 5.749 1.00 0.00 C ATOM 334 NH1 ARG A 23 -11.913 -1.304 6.702 1.00 0.00 N ATOM 335 NH2 ARG A 23 -11.348 -3.401 5.951 1.00 0.00 N ATOM 0 H ARG A 23 -7.495 -0.740 1.674 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.102 1.987 2.570 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.302 -0.752 3.890 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.660 0.750 4.720 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.331 1.209 2.798 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.124 -0.479 2.375 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.901 0.427 5.167 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.084 0.084 3.921 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.629 -2.215 3.898 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.970 -0.297 6.549 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.228 -1.704 7.586 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.972 -4.008 5.223 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.663 -3.800 6.835 1.00 0.00 H new ATOM 349 N PHE A 24 -5.627 0.172 3.743 1.00 0.00 N ATOM 350 CA PHE A 24 -4.379 0.246 4.497 1.00 0.00 C ATOM 351 C PHE A 24 -3.195 0.013 3.570 1.00 0.00 C ATOM 352 O PHE A 24 -3.305 0.225 2.361 1.00 0.00 O ATOM 353 CB PHE A 24 -4.398 -0.795 5.614 1.00 0.00 C ATOM 354 CG PHE A 24 -5.783 -1.096 6.092 1.00 0.00 C ATOM 355 CD1 PHE A 24 -6.404 -0.317 7.053 1.00 0.00 C ATOM 356 CD2 PHE A 24 -6.468 -2.154 5.545 1.00 0.00 C ATOM 357 CE1 PHE A 24 -7.694 -0.602 7.457 1.00 0.00 C ATOM 358 CE2 PHE A 24 -7.754 -2.445 5.937 1.00 0.00 C ATOM 359 CZ PHE A 24 -8.369 -1.668 6.897 1.00 0.00 C ATOM 0 H PHE A 24 -5.867 -0.763 3.415 1.00 0.00 H new ATOM 0 HA PHE A 24 -4.279 1.238 4.938 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -3.932 -1.714 5.258 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.798 -0.437 6.451 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.877 0.519 7.490 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -5.989 -2.767 4.796 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.173 0.008 8.209 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -8.280 -3.278 5.495 1.00 0.00 H new ATOM 0 HZ PHE A 24 -9.378 -1.894 7.210 1.00 0.00 H new ATOM 369 N GLY A 25 -2.068 -0.408 4.132 1.00 0.00 N ATOM 370 CA GLY A 25 -0.894 -0.665 3.325 1.00 0.00 C ATOM 371 C GLY A 25 0.235 -1.295 4.111 1.00 0.00 C ATOM 372 O GLY A 25 0.577 -0.832 5.201 1.00 0.00 O ATOM 0 H GLY A 25 -1.948 -0.575 5.131 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.165 -1.321 2.498 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.547 0.272 2.888 1.00 0.00 H new ATOM 376 N LYS A 26 0.813 -2.356 3.563 1.00 0.00 N ATOM 377 CA LYS A 26 1.939 -3.029 4.191 1.00 0.00 C ATOM 378 C LYS A 26 3.033 -3.248 3.155 1.00 0.00 C ATOM 379 O LYS A 26 2.750 -3.370 1.963 1.00 0.00 O ATOM 380 CB LYS A 26 1.499 -4.371 4.784 1.00 0.00 C ATOM 381 CG LYS A 26 2.519 -4.993 5.724 1.00 0.00 C ATOM 382 CD LYS A 26 2.036 -6.329 6.263 1.00 0.00 C ATOM 383 CE LYS A 26 3.013 -6.914 7.272 1.00 0.00 C ATOM 384 NZ LYS A 26 3.156 -6.057 8.478 1.00 0.00 N ATOM 0 H LYS A 26 0.517 -2.770 2.679 1.00 0.00 H new ATOM 0 HA LYS A 26 2.322 -2.407 5.000 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.562 -4.229 5.323 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.297 -5.068 3.971 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.463 -5.132 5.198 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.713 -4.313 6.554 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.061 -6.201 6.733 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.903 -7.028 5.437 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.673 -7.905 7.571 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.988 -7.040 6.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.649 -6.587 9.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.705 -5.207 8.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.214 -5.776 8.818 1.00 0.00 H new ATOM 398 N CYS A 27 4.272 -3.309 3.607 1.00 0.00 N ATOM 399 CA CYS A 27 5.400 -3.393 2.696 1.00 0.00 C ATOM 400 C CYS A 27 5.825 -4.840 2.494 1.00 0.00 C ATOM 401 O CYS A 27 6.190 -5.536 3.445 1.00 0.00 O ATOM 402 CB CYS A 27 6.573 -2.564 3.222 1.00 0.00 C ATOM 403 SG CYS A 27 7.958 -2.389 2.049 1.00 0.00 S ATOM 0 H CYS A 27 4.523 -3.302 4.596 1.00 0.00 H new ATOM 0 HA CYS A 27 5.090 -2.989 1.732 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.210 -1.571 3.487 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.945 -3.023 4.138 1.00 0.00 H new ATOM 408 N ILE A 28 5.752 -5.294 1.258 1.00 0.00 N ATOM 409 CA ILE A 28 6.186 -6.612 0.890 1.00 0.00 C ATOM 410 C ILE A 28 7.460 -6.483 0.056 1.00 0.00 C ATOM 411 O ILE A 28 7.772 -5.383 -0.398 1.00 0.00 O ATOM 412 CB ILE A 28 5.029 -7.332 0.144 1.00 0.00 C ATOM 413 CG1 ILE A 28 4.023 -7.843 1.163 1.00 0.00 C ATOM 414 CG2 ILE A 28 5.506 -8.449 -0.761 1.00 0.00 C ATOM 415 CD1 ILE A 28 3.063 -8.877 0.617 1.00 0.00 C ATOM 0 H ILE A 28 5.385 -4.747 0.479 1.00 0.00 H new ATOM 0 HA ILE A 28 6.427 -7.222 1.761 1.00 0.00 H new ATOM 0 HB ILE A 28 4.555 -6.605 -0.515 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.563 -8.273 2.006 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.451 -6.999 1.548 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.649 -8.911 -1.252 1.00 0.00 H new ATOM 0 HG22 ILE A 28 6.181 -8.044 -1.515 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.032 -9.198 -0.169 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.379 -9.190 1.405 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.494 -8.446 -0.207 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.623 -9.740 0.259 1.00 0.00 H new ATOM 427 N ASN A 29 8.201 -7.583 -0.109 1.00 0.00 N ATOM 428 CA ASN A 29 9.513 -7.580 -0.780 1.00 0.00 C ATOM 429 C ASN A 29 9.541 -6.686 -2.022 1.00 0.00 C ATOM 430 O ASN A 29 10.534 -6.003 -2.281 1.00 0.00 O ATOM 431 CB ASN A 29 9.931 -9.012 -1.149 1.00 0.00 C ATOM 432 CG ASN A 29 8.953 -9.703 -2.085 1.00 0.00 C ATOM 433 OD1 ASN A 29 7.990 -10.328 -1.641 1.00 0.00 O ATOM 434 ND2 ASN A 29 9.195 -9.607 -3.381 1.00 0.00 N ATOM 0 H ASN A 29 7.911 -8.505 0.218 1.00 0.00 H new ATOM 0 HA ASN A 29 10.227 -7.163 -0.070 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.915 -8.986 -1.618 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.028 -9.601 -0.237 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.573 -10.060 -4.051 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.004 -9.080 -3.711 1.00 0.00 H new ATOM 441 N GLY A 30 8.456 -6.686 -2.781 1.00 0.00 N ATOM 442 CA GLY A 30 8.355 -5.802 -3.921 1.00 0.00 C ATOM 443 C GLY A 30 6.940 -5.314 -4.138 1.00 0.00 C ATOM 444 O GLY A 30 6.631 -4.725 -5.174 1.00 0.00 O ATOM 0 H GLY A 30 7.643 -7.283 -2.627 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.015 -4.947 -3.776 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.700 -6.322 -4.815 1.00 0.00 H new ATOM 448 N LYS A 31 6.073 -5.558 -3.160 1.00 0.00 N ATOM 449 CA LYS A 31 4.663 -5.248 -3.309 1.00 0.00 C ATOM 450 C LYS A 31 4.207 -4.331 -2.194 1.00 0.00 C ATOM 451 O LYS A 31 4.699 -4.422 -1.072 1.00 0.00 O ATOM 452 CB LYS A 31 3.817 -6.525 -3.267 1.00 0.00 C ATOM 453 CG LYS A 31 4.140 -7.542 -4.348 1.00 0.00 C ATOM 454 CD LYS A 31 3.420 -8.855 -4.080 1.00 0.00 C ATOM 455 CE LYS A 31 3.683 -9.885 -5.168 1.00 0.00 C ATOM 456 NZ LYS A 31 3.051 -9.504 -6.456 1.00 0.00 N ATOM 0 H LYS A 31 6.325 -5.968 -2.261 1.00 0.00 H new ATOM 0 HA LYS A 31 4.531 -4.757 -4.273 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.947 -6.998 -2.293 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.766 -6.250 -3.350 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.845 -7.152 -5.322 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.216 -7.712 -4.385 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.742 -9.254 -3.118 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.348 -8.672 -4.007 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.758 -9.996 -5.310 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.301 -10.855 -4.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 3.137 -10.291 -7.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.045 -9.290 -6.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.527 -8.664 -6.841 1.00 0.00 H new ATOM 470 N CYS A 32 3.276 -3.457 -2.492 1.00 0.00 N ATOM 471 CA CYS A 32 2.528 -2.804 -1.442 1.00 0.00 C ATOM 472 C CYS A 32 1.223 -3.553 -1.256 1.00 0.00 C ATOM 473 O CYS A 32 0.229 -3.282 -1.933 1.00 0.00 O ATOM 474 CB CYS A 32 2.284 -1.320 -1.741 1.00 0.00 C ATOM 475 SG CYS A 32 3.656 -0.233 -1.217 1.00 0.00 S ATOM 0 H CYS A 32 3.019 -3.183 -3.440 1.00 0.00 H new ATOM 0 HA CYS A 32 3.108 -2.829 -0.519 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.122 -1.196 -2.812 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.369 -1.003 -1.241 1.00 0.00 H new ATOM 480 N ASP A 33 1.257 -4.548 -0.378 1.00 0.00 N ATOM 481 CA ASP A 33 0.078 -5.345 -0.090 1.00 0.00 C ATOM 482 C ASP A 33 -0.845 -4.578 0.836 1.00 0.00 C ATOM 483 O ASP A 33 -0.499 -4.270 1.976 1.00 0.00 O ATOM 484 CB ASP A 33 0.466 -6.686 0.533 1.00 0.00 C ATOM 485 CG ASP A 33 -0.741 -7.492 0.978 1.00 0.00 C ATOM 486 OD1 ASP A 33 -1.352 -8.174 0.131 1.00 0.00 O ATOM 487 OD2 ASP A 33 -1.086 -7.452 2.177 1.00 0.00 O ATOM 0 H ASP A 33 2.089 -4.820 0.145 1.00 0.00 H new ATOM 0 HA ASP A 33 -0.443 -5.548 -1.026 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.040 -7.266 -0.190 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.117 -6.510 1.389 1.00 0.00 H new ATOM 492 N CYS A 34 -2.014 -4.251 0.322 1.00 0.00 N ATOM 493 CA CYS A 34 -2.954 -3.414 1.036 1.00 0.00 C ATOM 494 C CYS A 34 -4.341 -4.032 0.981 1.00 0.00 C ATOM 495 O CYS A 34 -4.742 -4.576 -0.049 1.00 0.00 O ATOM 496 CB CYS A 34 -2.961 -2.023 0.408 1.00 0.00 C ATOM 497 SG CYS A 34 -1.299 -1.292 0.226 1.00 0.00 S ATOM 0 H CYS A 34 -2.336 -4.556 -0.596 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.656 -3.332 2.081 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.433 -2.079 -0.573 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.574 -1.361 1.019 1.00 0.00 H new ATOM 502 N THR A 35 -5.076 -3.944 2.079 1.00 0.00 N ATOM 503 CA THR A 35 -6.378 -4.570 2.165 1.00 0.00 C ATOM 504 C THR A 35 -7.449 -3.578 1.735 1.00 0.00 C ATOM 505 O THR A 35 -7.436 -2.418 2.153 1.00 0.00 O ATOM 506 CB THR A 35 -6.659 -5.072 3.596 1.00 0.00 C ATOM 507 OG1 THR A 35 -5.585 -5.920 4.030 1.00 0.00 O ATOM 508 CG2 THR A 35 -7.974 -5.835 3.663 1.00 0.00 C ATOM 0 H THR A 35 -4.789 -3.444 2.921 1.00 0.00 H new ATOM 0 HA THR A 35 -6.394 -5.433 1.499 1.00 0.00 H new ATOM 0 HB THR A 35 -6.734 -4.206 4.253 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.765 -6.236 4.940 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.145 -6.176 4.684 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.790 -5.180 3.358 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.930 -6.695 2.995 1.00 0.00 H new ATOM 516 N PRO A 36 -8.362 -4.016 0.864 1.00 0.00 N ATOM 517 CA PRO A 36 -9.419 -3.167 0.321 1.00 0.00 C ATOM 518 C PRO A 36 -10.598 -3.029 1.282 1.00 0.00 C ATOM 519 O PRO A 36 -10.454 -3.250 2.485 1.00 0.00 O ATOM 520 CB PRO A 36 -9.813 -3.926 -0.942 1.00 0.00 C ATOM 521 CG PRO A 36 -9.637 -5.354 -0.576 1.00 0.00 C ATOM 522 CD PRO A 36 -8.444 -5.394 0.337 1.00 0.00 C ATOM 0 HA PRO A 36 -9.101 -2.140 0.141 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.842 -3.712 -1.231 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.181 -3.650 -1.786 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.525 -5.743 -0.078 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.474 -5.968 -1.462 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.576 -6.122 1.137 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -7.537 -5.672 -0.200 1.00 0.00 H new ATOM 530 N LYS A 37 -11.751 -2.648 0.751 1.00 0.00 N ATOM 531 CA LYS A 37 -12.958 -2.512 1.563 1.00 0.00 C ATOM 532 C LYS A 37 -13.440 -3.880 2.029 1.00 0.00 C ATOM 533 O LYS A 37 -14.038 -4.608 1.211 1.00 0.00 O ATOM 534 CB LYS A 37 -14.089 -1.814 0.797 1.00 0.00 C ATOM 535 CG LYS A 37 -13.948 -0.302 0.671 1.00 0.00 C ATOM 536 CD LYS A 37 -12.957 0.095 -0.406 1.00 0.00 C ATOM 537 CE LYS A 37 -12.978 1.595 -0.652 1.00 0.00 C ATOM 538 NZ LYS A 37 -12.057 1.991 -1.750 1.00 0.00 N ATOM 539 OXT LYS A 37 -13.227 -4.222 3.209 1.00 0.00 O ATOM 0 H LYS A 37 -11.879 -2.427 -0.237 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.697 -1.896 2.424 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -14.147 -2.242 -0.204 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -15.034 -2.035 1.294 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -14.921 0.134 0.445 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -13.628 0.112 1.627 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.954 -0.213 -0.111 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -13.193 -0.431 -1.331 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -13.993 1.908 -0.899 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.697 2.117 0.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.824 3.001 -1.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.184 1.428 -1.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.517 1.822 -2.667 1.00 0.00 H new