USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=11 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= -0.398 K(o=-0.83,f=-3.5) USER MOD Set 1.2: A 12 GLN :FLIP amide:sc= -0.436 F(o=-3!,f=-0.83) USER MOD Single : A 1 VAL N :NH3+ 149:sc= -0.146 (180deg=-0.378) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 8 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0675) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0345 USER MOD Single : A 15 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0857) USER MOD Single : A 18 LYS NZ :NH3+ 161:sc= 0.768 (180deg=0.482) USER MOD Single : A 19 LYS NZ :NH3+ -135:sc= -0.668 (180deg=-2.79!) USER MOD Single : A 22 MET CE :methyl 173:sc= 0 (180deg=-0.0714) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.741 F(o=-4.8!,f=-0.74) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 171:sc= 0.714 (180deg=0.682) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.725 -8.723 -3.795 1.00 0.00 N ATOM 2 CA VAL A 1 -5.269 -7.316 -3.736 1.00 0.00 C ATOM 3 C VAL A 1 -3.752 -7.239 -3.682 1.00 0.00 C ATOM 4 O VAL A 1 -3.071 -8.262 -3.722 1.00 0.00 O ATOM 5 CB VAL A 1 -5.847 -6.570 -2.516 1.00 0.00 C ATOM 6 CG1 VAL A 1 -7.322 -6.274 -2.713 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.627 -7.373 -1.242 1.00 0.00 C ATOM 0 H1 VAL A 1 -6.648 -8.809 -3.324 1.00 0.00 H new ATOM 0 H2 VAL A 1 -5.815 -9.017 -4.788 1.00 0.00 H new ATOM 0 H3 VAL A 1 -5.033 -9.333 -3.314 1.00 0.00 H new ATOM 0 HA VAL A 1 -5.633 -6.836 -4.644 1.00 0.00 H new ATOM 0 HB VAL A 1 -5.320 -5.621 -2.419 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -7.707 -5.748 -1.840 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -7.453 -5.652 -3.599 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -7.867 -7.209 -2.842 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -6.042 -6.829 -0.393 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -6.123 -8.340 -1.331 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -4.559 -7.526 -1.088 1.00 0.00 H new ATOM 19 N GLY A 2 -3.229 -6.021 -3.593 1.00 0.00 N ATOM 20 CA GLY A 2 -1.797 -5.833 -3.557 1.00 0.00 C ATOM 21 C GLY A 2 -1.284 -5.294 -4.871 1.00 0.00 C ATOM 22 O GLY A 2 -1.543 -5.872 -5.928 1.00 0.00 O ATOM 0 H GLY A 2 -3.775 -5.161 -3.545 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.538 -5.145 -2.753 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.308 -6.782 -3.334 1.00 0.00 H new ATOM 26 N ILE A 3 -0.582 -4.177 -4.812 1.00 0.00 N ATOM 27 CA ILE A 3 -0.086 -3.532 -6.009 1.00 0.00 C ATOM 28 C ILE A 3 1.401 -3.804 -6.162 1.00 0.00 C ATOM 29 O ILE A 3 1.974 -4.570 -5.383 1.00 0.00 O ATOM 30 CB ILE A 3 -0.341 -2.014 -5.950 1.00 0.00 C ATOM 31 CG1 ILE A 3 0.598 -1.360 -4.931 1.00 0.00 C ATOM 32 CG2 ILE A 3 -1.800 -1.760 -5.585 1.00 0.00 C ATOM 33 CD1 ILE A 3 0.419 0.134 -4.791 1.00 0.00 C ATOM 0 H ILE A 3 -0.343 -3.698 -3.944 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.616 -3.938 -6.870 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.140 -1.572 -6.926 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.441 -1.826 -3.958 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.629 -1.565 -5.220 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.983 -0.686 -5.543 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.447 -2.209 -6.339 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.014 -2.203 -4.612 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.121 0.517 -4.051 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.606 0.614 -5.751 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.600 0.350 -4.470 1.00 0.00 H new ATOM 45 N ASN A 4 2.030 -3.190 -7.145 1.00 0.00 N ATOM 46 CA ASN A 4 3.459 -3.370 -7.332 1.00 0.00 C ATOM 47 C ASN A 4 4.206 -2.347 -6.488 1.00 0.00 C ATOM 48 O ASN A 4 4.537 -2.630 -5.335 1.00 0.00 O ATOM 49 CB ASN A 4 3.846 -3.253 -8.811 1.00 0.00 C ATOM 50 CG ASN A 4 5.308 -3.580 -9.058 1.00 0.00 C ATOM 51 OD1 ASN A 4 6.172 -2.706 -8.998 1.00 0.00 O ATOM 52 ND2 ASN A 4 5.596 -4.842 -9.338 1.00 0.00 N ATOM 0 H ASN A 4 1.582 -2.569 -7.820 1.00 0.00 H new ATOM 0 HA ASN A 4 3.736 -4.373 -7.008 1.00 0.00 H new ATOM 0 HB2 ASN A 4 3.222 -3.925 -9.400 1.00 0.00 H new ATOM 0 HB3 ASN A 4 3.640 -2.240 -9.158 1.00 0.00 H new ATOM 0 HD21 ASN A 4 6.562 -5.118 -9.513 1.00 0.00 H new ATOM 0 HD22 ASN A 4 4.852 -5.538 -9.379 1.00 0.00 H new ATOM 59 N VAL A 5 4.422 -1.155 -7.059 1.00 0.00 N ATOM 60 CA VAL A 5 5.048 -0.021 -6.365 1.00 0.00 C ATOM 61 C VAL A 5 6.371 -0.418 -5.684 1.00 0.00 C ATOM 62 O VAL A 5 6.907 -1.504 -5.917 1.00 0.00 O ATOM 63 CB VAL A 5 4.051 0.614 -5.347 1.00 0.00 C ATOM 64 CG1 VAL A 5 4.162 0.000 -3.962 1.00 0.00 C ATOM 65 CG2 VAL A 5 4.217 2.126 -5.284 1.00 0.00 C ATOM 0 H VAL A 5 4.165 -0.948 -8.024 1.00 0.00 H new ATOM 0 HA VAL A 5 5.296 0.729 -7.116 1.00 0.00 H new ATOM 0 HB VAL A 5 3.049 0.392 -5.714 1.00 0.00 H new ATOM 0 HG11 VAL A 5 3.446 0.478 -3.293 1.00 0.00 H new ATOM 0 HG12 VAL A 5 3.948 -1.067 -4.019 1.00 0.00 H new ATOM 0 HG13 VAL A 5 5.172 0.148 -3.578 1.00 0.00 H new ATOM 0 HG21 VAL A 5 3.509 2.540 -4.566 1.00 0.00 H new ATOM 0 HG22 VAL A 5 5.233 2.368 -4.972 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.028 2.554 -6.268 1.00 0.00 H new ATOM 75 N ASP A 6 6.930 0.493 -4.902 1.00 0.00 N ATOM 76 CA ASP A 6 8.117 0.208 -4.117 1.00 0.00 C ATOM 77 C ASP A 6 8.027 0.868 -2.749 1.00 0.00 C ATOM 78 O ASP A 6 7.937 2.090 -2.635 1.00 0.00 O ATOM 79 CB ASP A 6 9.375 0.662 -4.860 1.00 0.00 C ATOM 80 CG ASP A 6 9.373 2.131 -5.243 1.00 0.00 C ATOM 81 OD1 ASP A 6 9.779 2.966 -4.406 1.00 0.00 O ATOM 82 OD2 ASP A 6 8.943 2.461 -6.366 1.00 0.00 O ATOM 0 H ASP A 6 6.575 1.443 -4.795 1.00 0.00 H new ATOM 0 HA ASP A 6 8.181 -0.870 -3.969 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.245 0.462 -4.235 1.00 0.00 H new ATOM 0 HB3 ASP A 6 9.487 0.062 -5.763 1.00 0.00 H new ATOM 87 N CYS A 7 7.981 0.051 -1.711 1.00 0.00 N ATOM 88 CA CYS A 7 7.940 0.563 -0.350 1.00 0.00 C ATOM 89 C CYS A 7 9.323 0.665 0.261 1.00 0.00 C ATOM 90 O CYS A 7 10.117 -0.277 0.213 1.00 0.00 O ATOM 91 CB CYS A 7 7.061 -0.297 0.559 1.00 0.00 C ATOM 92 SG CYS A 7 7.467 -2.073 0.553 1.00 0.00 S ATOM 0 H CYS A 7 7.971 -0.966 -1.783 1.00 0.00 H new ATOM 0 HA CYS A 7 7.509 1.561 -0.423 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.142 0.077 1.580 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.021 -0.175 0.257 1.00 0.00 H new ATOM 97 N LYS A 8 9.608 1.818 0.828 1.00 0.00 N ATOM 98 CA LYS A 8 10.717 1.950 1.746 1.00 0.00 C ATOM 99 C LYS A 8 10.225 1.534 3.130 1.00 0.00 C ATOM 100 O LYS A 8 10.998 1.163 4.009 1.00 0.00 O ATOM 101 CB LYS A 8 11.221 3.396 1.776 1.00 0.00 C ATOM 102 CG LYS A 8 12.465 3.577 2.618 1.00 0.00 C ATOM 103 CD LYS A 8 12.897 5.033 2.680 1.00 0.00 C ATOM 104 CE LYS A 8 14.219 5.196 3.417 1.00 0.00 C ATOM 105 NZ LYS A 8 14.140 4.737 4.831 1.00 0.00 N ATOM 0 H LYS A 8 9.085 2.679 0.668 1.00 0.00 H new ATOM 0 HA LYS A 8 11.546 1.317 1.429 1.00 0.00 H new ATOM 0 HB2 LYS A 8 11.429 3.722 0.757 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.432 4.041 2.162 1.00 0.00 H new ATOM 0 HG2 LYS A 8 12.278 3.210 3.627 1.00 0.00 H new ATOM 0 HG3 LYS A 8 13.274 2.975 2.205 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.993 5.428 1.669 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.127 5.620 3.180 1.00 0.00 H new ATOM 0 HE2 LYS A 8 14.994 4.632 2.897 1.00 0.00 H new ATOM 0 HE3 LYS A 8 14.518 6.244 3.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 15.031 4.961 5.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.352 5.219 5.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 13.982 3.709 4.854 1.00 0.00 H new ATOM 119 N HIS A 9 8.902 1.598 3.282 1.00 0.00 N ATOM 120 CA HIS A 9 8.213 1.296 4.539 1.00 0.00 C ATOM 121 C HIS A 9 6.706 1.376 4.315 1.00 0.00 C ATOM 122 O HIS A 9 6.252 2.013 3.366 1.00 0.00 O ATOM 123 CB HIS A 9 8.635 2.267 5.657 1.00 0.00 C ATOM 124 CG HIS A 9 8.665 3.703 5.236 1.00 0.00 C ATOM 125 ND1 HIS A 9 9.798 4.303 4.746 1.00 0.00 N ATOM 126 CD2 HIS A 9 7.692 4.642 5.183 1.00 0.00 C ATOM 127 CE1 HIS A 9 9.526 5.541 4.399 1.00 0.00 C ATOM 128 NE2 HIS A 9 8.254 5.777 4.655 1.00 0.00 N ATOM 0 H HIS A 9 8.270 1.864 2.527 1.00 0.00 H new ATOM 0 HA HIS A 9 8.488 0.290 4.855 1.00 0.00 H new ATOM 0 HB2 HIS A 9 7.948 2.159 6.496 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.624 1.983 6.016 1.00 0.00 H new ATOM 0 HD2 HIS A 9 6.666 4.521 5.497 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.226 6.246 3.976 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.768 6.658 4.488 1.00 0.00 H new ATOM 137 N SER A 10 5.942 0.737 5.194 1.00 0.00 N ATOM 138 CA SER A 10 4.491 0.634 5.046 1.00 0.00 C ATOM 139 C SER A 10 3.789 1.985 5.204 1.00 0.00 C ATOM 140 O SER A 10 2.709 2.192 4.654 1.00 0.00 O ATOM 141 CB SER A 10 3.950 -0.358 6.071 1.00 0.00 C ATOM 142 OG SER A 10 4.520 -0.118 7.348 1.00 0.00 O ATOM 0 H SER A 10 6.308 0.276 6.027 1.00 0.00 H new ATOM 0 HA SER A 10 4.284 0.284 4.034 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.865 -0.273 6.129 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.173 -1.376 5.753 1.00 0.00 H new ATOM 0 HG SER A 10 4.160 -0.762 7.993 1.00 0.00 H new ATOM 148 N GLY A 11 4.403 2.895 5.953 1.00 0.00 N ATOM 149 CA GLY A 11 3.818 4.211 6.165 1.00 0.00 C ATOM 150 C GLY A 11 3.593 4.970 4.871 1.00 0.00 C ATOM 151 O GLY A 11 2.615 5.704 4.734 1.00 0.00 O ATOM 0 H GLY A 11 5.298 2.746 6.419 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.867 4.101 6.686 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.472 4.794 6.814 1.00 0.00 H new ATOM 155 N GLN A 12 4.488 4.777 3.909 1.00 0.00 N ATOM 156 CA GLN A 12 4.387 5.472 2.630 1.00 0.00 C ATOM 157 C GLN A 12 3.573 4.645 1.638 1.00 0.00 C ATOM 158 O GLN A 12 3.443 5.005 0.468 1.00 0.00 O ATOM 159 CB GLN A 12 5.778 5.755 2.056 1.00 0.00 C ATOM 160 CG GLN A 12 6.439 4.539 1.432 1.00 0.00 C ATOM 161 CD GLN A 12 7.817 4.834 0.884 1.00 0.00 C ATOM 162 OE1 GLN A 12 8.166 4.177 -0.207 1.00 0.00 O flip ATOM 163 NE2 GLN A 12 8.553 5.659 1.422 1.00 0.00 N flip ATOM 0 H GLN A 12 5.288 4.149 3.989 1.00 0.00 H new ATOM 0 HA GLN A 12 3.880 6.422 2.799 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.698 6.540 1.304 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.418 6.138 2.851 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.512 3.748 2.179 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.807 4.161 0.628 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.245 6.145 2.264 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.472 5.858 1.026 1.00 0.00 H new ATOM 172 N CYS A 13 3.018 3.540 2.117 1.00 0.00 N ATOM 173 CA CYS A 13 2.299 2.612 1.258 1.00 0.00 C ATOM 174 C CYS A 13 0.839 3.015 1.152 1.00 0.00 C ATOM 175 O CYS A 13 0.118 2.566 0.265 1.00 0.00 O ATOM 176 CB CYS A 13 2.422 1.188 1.808 1.00 0.00 C ATOM 177 SG CYS A 13 1.661 -0.090 0.765 1.00 0.00 S ATOM 0 H CYS A 13 3.053 3.265 3.099 1.00 0.00 H new ATOM 0 HA CYS A 13 2.738 2.642 0.261 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.478 0.952 1.938 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.964 1.153 2.796 1.00 0.00 H new ATOM 182 N LEU A 14 0.420 3.897 2.045 1.00 0.00 N ATOM 183 CA LEU A 14 -0.961 4.340 2.098 1.00 0.00 C ATOM 184 C LEU A 14 -1.339 5.102 0.836 1.00 0.00 C ATOM 185 O LEU A 14 -2.340 4.800 0.190 1.00 0.00 O ATOM 186 CB LEU A 14 -1.170 5.233 3.317 1.00 0.00 C ATOM 187 CG LEU A 14 -0.840 4.590 4.667 1.00 0.00 C ATOM 188 CD1 LEU A 14 -1.210 5.523 5.808 1.00 0.00 C ATOM 189 CD2 LEU A 14 -1.541 3.248 4.816 1.00 0.00 C ATOM 0 H LEU A 14 1.024 4.323 2.748 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.599 3.460 2.173 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.558 6.127 3.200 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.210 5.559 3.334 1.00 0.00 H new ATOM 0 HG LEU A 14 0.235 4.413 4.705 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.968 5.049 6.759 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.650 6.453 5.714 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.278 5.737 5.771 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.290 2.812 5.783 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.620 3.392 4.751 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.216 2.577 4.020 1.00 0.00 H new ATOM 201 N LYS A 15 -0.522 6.089 0.504 1.00 0.00 N ATOM 202 CA LYS A 15 -0.746 6.956 -0.638 1.00 0.00 C ATOM 203 C LYS A 15 -1.016 6.185 -1.947 1.00 0.00 C ATOM 204 O LYS A 15 -2.063 6.390 -2.563 1.00 0.00 O ATOM 205 CB LYS A 15 0.447 7.895 -0.799 1.00 0.00 C ATOM 206 CG LYS A 15 0.163 9.053 -1.721 1.00 0.00 C ATOM 207 CD LYS A 15 1.344 10.004 -1.811 1.00 0.00 C ATOM 208 CE LYS A 15 1.095 11.104 -2.830 1.00 0.00 C ATOM 209 NZ LYS A 15 -0.065 11.956 -2.461 1.00 0.00 N ATOM 0 H LYS A 15 0.325 6.312 1.027 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.651 7.530 -0.439 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.735 8.279 0.180 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.297 7.331 -1.183 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.077 8.676 -2.715 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.714 9.594 -1.365 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.531 10.448 -0.833 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.240 9.448 -2.085 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.987 11.725 -2.918 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.920 10.658 -3.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.117 12.770 -3.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.941 11.400 -2.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.050 12.295 -1.484 1.00 0.00 H new ATOM 223 N PRO A 16 -0.111 5.284 -2.401 1.00 0.00 N ATOM 224 CA PRO A 16 -0.313 4.572 -3.666 1.00 0.00 C ATOM 225 C PRO A 16 -1.429 3.541 -3.560 1.00 0.00 C ATOM 226 O PRO A 16 -2.095 3.215 -4.544 1.00 0.00 O ATOM 227 CB PRO A 16 1.030 3.887 -3.917 1.00 0.00 C ATOM 228 CG PRO A 16 1.618 3.699 -2.564 1.00 0.00 C ATOM 229 CD PRO A 16 1.146 4.872 -1.739 1.00 0.00 C ATOM 0 HA PRO A 16 -0.611 5.243 -4.472 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.898 2.933 -4.427 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.675 4.499 -4.547 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.292 2.756 -2.124 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.707 3.669 -2.612 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.977 4.589 -0.700 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.879 5.679 -1.734 1.00 0.00 H new ATOM 237 N CYS A 17 -1.642 3.053 -2.349 1.00 0.00 N ATOM 238 CA CYS A 17 -2.671 2.064 -2.087 1.00 0.00 C ATOM 239 C CYS A 17 -4.045 2.718 -2.124 1.00 0.00 C ATOM 240 O CYS A 17 -5.043 2.100 -2.500 1.00 0.00 O ATOM 241 CB CYS A 17 -2.427 1.418 -0.725 1.00 0.00 C ATOM 242 SG CYS A 17 -3.591 0.091 -0.312 1.00 0.00 S ATOM 0 H CYS A 17 -1.109 3.330 -1.525 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.633 1.293 -2.857 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.414 1.017 -0.702 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.483 2.188 0.045 1.00 0.00 H new ATOM 247 N LYS A 18 -4.085 3.987 -1.752 1.00 0.00 N ATOM 248 CA LYS A 18 -5.316 4.749 -1.768 1.00 0.00 C ATOM 249 C LYS A 18 -5.690 5.095 -3.201 1.00 0.00 C ATOM 250 O LYS A 18 -6.867 5.202 -3.540 1.00 0.00 O ATOM 251 CB LYS A 18 -5.159 6.018 -0.935 1.00 0.00 C ATOM 252 CG LYS A 18 -6.481 6.696 -0.610 1.00 0.00 C ATOM 253 CD LYS A 18 -7.399 5.792 0.203 1.00 0.00 C ATOM 254 CE LYS A 18 -6.766 5.375 1.522 1.00 0.00 C ATOM 255 NZ LYS A 18 -7.664 4.493 2.309 1.00 0.00 N ATOM 0 H LYS A 18 -3.270 4.512 -1.433 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.114 4.148 -1.333 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.647 5.772 -0.005 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.522 6.720 -1.473 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.291 7.614 -0.054 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.980 6.981 -1.536 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.337 6.311 0.399 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.642 4.903 -0.380 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.827 4.857 1.327 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.525 6.263 2.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.108 3.977 3.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.386 5.070 2.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.128 3.814 1.673 1.00 0.00 H new ATOM 269 N LYS A 19 -4.674 5.257 -4.043 1.00 0.00 N ATOM 270 CA LYS A 19 -4.891 5.480 -5.464 1.00 0.00 C ATOM 271 C LYS A 19 -5.396 4.193 -6.109 1.00 0.00 C ATOM 272 O LYS A 19 -6.127 4.220 -7.100 1.00 0.00 O ATOM 273 CB LYS A 19 -3.596 5.960 -6.136 1.00 0.00 C ATOM 274 CG LYS A 19 -3.730 6.241 -7.629 1.00 0.00 C ATOM 275 CD LYS A 19 -4.783 7.304 -7.943 1.00 0.00 C ATOM 276 CE LYS A 19 -4.308 8.723 -7.639 1.00 0.00 C ATOM 277 NZ LYS A 19 -4.285 9.031 -6.183 1.00 0.00 N ATOM 0 H LYS A 19 -3.693 5.238 -3.764 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.643 6.258 -5.596 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.256 6.867 -5.637 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.823 5.206 -5.988 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.766 6.565 -8.020 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.989 5.317 -8.146 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.057 7.236 -8.996 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.684 7.097 -7.365 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.308 8.861 -8.049 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.961 9.435 -8.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.704 9.969 -6.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.833 8.313 -5.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.302 9.027 -5.843 1.00 0.00 H new ATOM 291 N ALA A 20 -5.006 3.066 -5.522 1.00 0.00 N ATOM 292 CA ALA A 20 -5.505 1.767 -5.947 1.00 0.00 C ATOM 293 C ALA A 20 -6.949 1.592 -5.489 1.00 0.00 C ATOM 294 O ALA A 20 -7.774 0.998 -6.185 1.00 0.00 O ATOM 295 CB ALA A 20 -4.626 0.654 -5.398 1.00 0.00 C ATOM 0 H ALA A 20 -4.343 3.029 -4.748 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.475 1.714 -7.035 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.014 -0.311 -5.725 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.608 0.780 -5.766 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.626 0.694 -4.309 1.00 0.00 H new ATOM 301 N GLY A 21 -7.242 2.122 -4.308 1.00 0.00 N ATOM 302 CA GLY A 21 -8.608 2.155 -3.823 1.00 0.00 C ATOM 303 C GLY A 21 -8.824 1.312 -2.585 1.00 0.00 C ATOM 304 O GLY A 21 -9.957 0.950 -2.264 1.00 0.00 O ATOM 0 H GLY A 21 -6.555 2.531 -3.675 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -8.884 3.187 -3.604 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.275 1.807 -4.612 1.00 0.00 H new ATOM 308 N MET A 22 -7.749 1.004 -1.880 1.00 0.00 N ATOM 309 CA MET A 22 -7.847 0.174 -0.686 1.00 0.00 C ATOM 310 C MET A 22 -7.728 1.018 0.577 1.00 0.00 C ATOM 311 O MET A 22 -7.664 2.248 0.506 1.00 0.00 O ATOM 312 CB MET A 22 -6.791 -0.935 -0.684 1.00 0.00 C ATOM 313 CG MET A 22 -7.009 -2.004 -1.748 1.00 0.00 C ATOM 314 SD MET A 22 -6.669 -1.422 -3.420 1.00 0.00 S ATOM 315 CE MET A 22 -7.070 -2.879 -4.378 1.00 0.00 C ATOM 0 H MET A 22 -6.804 1.312 -2.109 1.00 0.00 H new ATOM 0 HA MET A 22 -8.830 -0.296 -0.699 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.808 -0.487 -0.831 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.781 -1.411 0.297 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.369 -2.859 -1.531 1.00 0.00 H new ATOM 0 HG3 MET A 22 -8.039 -2.355 -1.695 1.00 0.00 H new ATOM 0 HE1 MET A 22 -7.029 -2.638 -5.440 1.00 0.00 H new ATOM 0 HE2 MET A 22 -6.352 -3.669 -4.157 1.00 0.00 H new ATOM 0 HE3 MET A 22 -8.073 -3.219 -4.121 1.00 0.00 H new ATOM 325 N ARG A 23 -7.691 0.369 1.732 1.00 0.00 N ATOM 326 CA ARG A 23 -7.681 1.088 2.995 1.00 0.00 C ATOM 327 C ARG A 23 -6.254 1.366 3.445 1.00 0.00 C ATOM 328 O ARG A 23 -5.860 2.521 3.623 1.00 0.00 O ATOM 329 CB ARG A 23 -8.444 0.302 4.068 1.00 0.00 C ATOM 330 CG ARG A 23 -9.928 0.188 3.783 1.00 0.00 C ATOM 331 CD ARG A 23 -10.709 -0.256 5.010 1.00 0.00 C ATOM 332 NE ARG A 23 -10.520 -1.674 5.305 1.00 0.00 N ATOM 333 CZ ARG A 23 -10.785 -2.239 6.482 1.00 0.00 C ATOM 334 NH1 ARG A 23 -11.205 -1.504 7.504 1.00 0.00 N ATOM 335 NH2 ARG A 23 -10.616 -3.544 6.632 1.00 0.00 N ATOM 0 H ARG A 23 -7.668 -0.647 1.820 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.183 2.044 2.848 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.018 -0.698 4.148 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.302 0.787 5.034 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.307 1.151 3.440 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.088 -0.524 2.973 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.397 0.336 5.870 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.769 -0.058 4.854 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.161 -2.271 4.560 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.327 -0.498 7.392 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.405 -1.946 8.401 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.285 -4.109 5.850 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.817 -3.984 7.530 1.00 0.00 H new ATOM 349 N PHE A 24 -5.482 0.306 3.598 1.00 0.00 N ATOM 350 CA PHE A 24 -4.112 0.410 4.088 1.00 0.00 C ATOM 351 C PHE A 24 -3.193 -0.468 3.262 1.00 0.00 C ATOM 352 O PHE A 24 -3.647 -1.402 2.596 1.00 0.00 O ATOM 353 CB PHE A 24 -4.009 -0.026 5.556 1.00 0.00 C ATOM 354 CG PHE A 24 -5.311 -0.428 6.171 1.00 0.00 C ATOM 355 CD1 PHE A 24 -5.905 -1.600 5.773 1.00 0.00 C ATOM 356 CD2 PHE A 24 -5.931 0.350 7.133 1.00 0.00 C ATOM 357 CE1 PHE A 24 -7.099 -2.009 6.311 1.00 0.00 C ATOM 358 CE2 PHE A 24 -7.134 -0.050 7.684 1.00 0.00 C ATOM 359 CZ PHE A 24 -7.720 -1.233 7.272 1.00 0.00 C ATOM 0 H PHE A 24 -5.780 -0.647 3.389 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.815 1.455 4.003 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -3.314 -0.862 5.627 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.583 0.792 6.137 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.424 -2.211 5.023 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -5.473 1.274 7.455 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -7.552 -2.934 5.985 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -7.615 0.560 8.434 1.00 0.00 H new ATOM 0 HZ PHE A 24 -8.660 -1.550 7.700 1.00 0.00 H new ATOM 369 N GLY A 25 -1.906 -0.178 3.339 1.00 0.00 N ATOM 370 CA GLY A 25 -0.919 -0.951 2.622 1.00 0.00 C ATOM 371 C GLY A 25 0.113 -1.531 3.559 1.00 0.00 C ATOM 372 O GLY A 25 0.224 -1.100 4.707 1.00 0.00 O ATOM 0 H GLY A 25 -1.524 0.589 3.893 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.411 -1.756 2.077 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.427 -0.319 1.882 1.00 0.00 H new ATOM 376 N LYS A 26 0.861 -2.507 3.084 1.00 0.00 N ATOM 377 CA LYS A 26 1.890 -3.136 3.885 1.00 0.00 C ATOM 378 C LYS A 26 3.123 -3.350 3.029 1.00 0.00 C ATOM 379 O LYS A 26 3.013 -3.629 1.833 1.00 0.00 O ATOM 380 CB LYS A 26 1.398 -4.476 4.431 1.00 0.00 C ATOM 381 CG LYS A 26 2.069 -4.900 5.727 1.00 0.00 C ATOM 382 CD LYS A 26 1.682 -3.979 6.871 1.00 0.00 C ATOM 383 CE LYS A 26 2.277 -4.439 8.189 1.00 0.00 C ATOM 384 NZ LYS A 26 1.797 -3.614 9.326 1.00 0.00 N ATOM 0 H LYS A 26 0.773 -2.883 2.140 1.00 0.00 H new ATOM 0 HA LYS A 26 2.133 -2.489 4.728 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.322 -4.417 4.594 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.565 -5.247 3.678 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.785 -5.924 5.969 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.151 -4.891 5.599 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.020 -2.966 6.653 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.596 -3.941 6.956 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.016 -5.483 8.361 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.364 -4.387 8.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.225 -3.958 10.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.068 -2.622 9.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.761 -3.684 9.393 1.00 0.00 H new ATOM 398 N CYS A 27 4.291 -3.230 3.630 1.00 0.00 N ATOM 399 CA CYS A 27 5.527 -3.360 2.886 1.00 0.00 C ATOM 400 C CYS A 27 5.997 -4.802 2.906 1.00 0.00 C ATOM 401 O CYS A 27 6.472 -5.303 3.926 1.00 0.00 O ATOM 402 CB CYS A 27 6.611 -2.441 3.448 1.00 0.00 C ATOM 403 SG CYS A 27 8.135 -2.406 2.444 1.00 0.00 S ATOM 0 H CYS A 27 4.409 -3.044 4.626 1.00 0.00 H new ATOM 0 HA CYS A 27 5.336 -3.061 1.855 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.213 -1.429 3.524 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.860 -2.763 4.459 1.00 0.00 H new ATOM 408 N ILE A 28 5.842 -5.468 1.779 1.00 0.00 N ATOM 409 CA ILE A 28 6.277 -6.838 1.634 1.00 0.00 C ATOM 410 C ILE A 28 7.674 -6.805 0.980 1.00 0.00 C ATOM 411 O ILE A 28 8.321 -5.761 1.052 1.00 0.00 O ATOM 412 CB ILE A 28 5.175 -7.635 0.857 1.00 0.00 C ATOM 413 CG1 ILE A 28 3.914 -7.709 1.726 1.00 0.00 C ATOM 414 CG2 ILE A 28 5.586 -9.039 0.448 1.00 0.00 C ATOM 415 CD1 ILE A 28 2.899 -8.726 1.252 1.00 0.00 C ATOM 0 H ILE A 28 5.412 -5.074 0.942 1.00 0.00 H new ATOM 0 HA ILE A 28 6.391 -7.369 2.579 1.00 0.00 H new ATOM 0 HB ILE A 28 4.998 -7.092 -0.072 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.204 -7.950 2.749 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.444 -6.726 1.751 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.764 -9.518 -0.084 1.00 0.00 H new ATOM 0 HG22 ILE A 28 6.459 -8.988 -0.203 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.830 -9.620 1.337 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.037 -8.717 1.919 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.578 -8.476 0.241 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.350 -9.718 1.255 1.00 0.00 H new ATOM 427 N ASN A 29 8.170 -7.896 0.400 1.00 0.00 N ATOM 428 CA ASN A 29 9.503 -7.909 -0.234 1.00 0.00 C ATOM 429 C ASN A 29 9.600 -6.987 -1.470 1.00 0.00 C ATOM 430 O ASN A 29 10.161 -7.365 -2.500 1.00 0.00 O ATOM 431 CB ASN A 29 9.901 -9.347 -0.616 1.00 0.00 C ATOM 432 CG ASN A 29 9.104 -9.931 -1.780 1.00 0.00 C ATOM 433 OD1 ASN A 29 7.892 -9.445 -1.993 1.00 0.00 O flip ATOM 434 ND2 ASN A 29 9.589 -10.803 -2.498 1.00 0.00 N flip ATOM 0 H ASN A 29 7.675 -8.787 0.352 1.00 0.00 H new ATOM 0 HA ASN A 29 10.200 -7.516 0.507 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.960 -9.362 -0.872 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.774 -9.990 0.255 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.526 -11.157 -2.308 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.054 -11.172 -3.284 1.00 0.00 H new ATOM 441 N GLY A 30 9.076 -5.775 -1.357 1.00 0.00 N ATOM 442 CA GLY A 30 9.191 -4.809 -2.426 1.00 0.00 C ATOM 443 C GLY A 30 7.854 -4.372 -2.988 1.00 0.00 C ATOM 444 O GLY A 30 7.809 -3.516 -3.867 1.00 0.00 O ATOM 0 H GLY A 30 8.570 -5.443 -0.536 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.726 -3.933 -2.058 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.792 -5.236 -3.229 1.00 0.00 H new ATOM 448 N LYS A 31 6.763 -4.941 -2.490 1.00 0.00 N ATOM 449 CA LYS A 31 5.449 -4.642 -3.034 1.00 0.00 C ATOM 450 C LYS A 31 4.531 -4.064 -1.965 1.00 0.00 C ATOM 451 O LYS A 31 4.768 -4.244 -0.767 1.00 0.00 O ATOM 452 CB LYS A 31 4.827 -5.912 -3.605 1.00 0.00 C ATOM 453 CG LYS A 31 4.580 -6.977 -2.551 1.00 0.00 C ATOM 454 CD LYS A 31 3.799 -8.155 -3.100 1.00 0.00 C ATOM 455 CE LYS A 31 4.507 -8.811 -4.274 1.00 0.00 C ATOM 456 NZ LYS A 31 3.759 -9.986 -4.780 1.00 0.00 N ATOM 0 H LYS A 31 6.764 -5.606 -1.717 1.00 0.00 H new ATOM 0 HA LYS A 31 5.569 -3.900 -3.824 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.883 -5.662 -4.089 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.483 -6.317 -4.376 1.00 0.00 H new ATOM 0 HG2 LYS A 31 5.535 -7.327 -2.160 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.034 -6.539 -1.715 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.650 -8.891 -2.310 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.811 -7.820 -3.414 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.629 -8.084 -5.077 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.507 -9.120 -3.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 4.273 -10.406 -5.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.664 -10.690 -4.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.814 -9.687 -5.095 1.00 0.00 H new ATOM 470 N CYS A 32 3.486 -3.381 -2.407 1.00 0.00 N ATOM 471 CA CYS A 32 2.464 -2.882 -1.502 1.00 0.00 C ATOM 472 C CYS A 32 1.241 -3.780 -1.513 1.00 0.00 C ATOM 473 O CYS A 32 0.307 -3.568 -2.288 1.00 0.00 O ATOM 474 CB CYS A 32 2.041 -1.460 -1.860 1.00 0.00 C ATOM 475 SG CYS A 32 2.855 -0.176 -0.867 1.00 0.00 S ATOM 0 H CYS A 32 3.324 -3.160 -3.389 1.00 0.00 H new ATOM 0 HA CYS A 32 2.903 -2.878 -0.504 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.257 -1.282 -2.913 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.962 -1.371 -1.736 1.00 0.00 H new ATOM 480 N ASP A 33 1.255 -4.793 -0.669 1.00 0.00 N ATOM 481 CA ASP A 33 0.074 -5.610 -0.463 1.00 0.00 C ATOM 482 C ASP A 33 -0.886 -4.884 0.463 1.00 0.00 C ATOM 483 O ASP A 33 -0.522 -4.496 1.573 1.00 0.00 O ATOM 484 CB ASP A 33 0.450 -6.966 0.113 1.00 0.00 C ATOM 485 CG ASP A 33 -0.760 -7.759 0.561 1.00 0.00 C ATOM 486 OD1 ASP A 33 -1.615 -8.077 -0.291 1.00 0.00 O ATOM 487 OD2 ASP A 33 -0.868 -8.061 1.768 1.00 0.00 O ATOM 0 H ASP A 33 2.067 -5.070 -0.117 1.00 0.00 H new ATOM 0 HA ASP A 33 -0.413 -5.779 -1.423 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.998 -7.537 -0.637 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.122 -6.824 0.960 1.00 0.00 H new ATOM 492 N CYS A 34 -2.106 -4.698 0.003 1.00 0.00 N ATOM 493 CA CYS A 34 -3.068 -3.864 0.703 1.00 0.00 C ATOM 494 C CYS A 34 -4.158 -4.682 1.368 1.00 0.00 C ATOM 495 O CYS A 34 -4.298 -5.878 1.115 1.00 0.00 O ATOM 496 CB CYS A 34 -3.716 -2.897 -0.281 1.00 0.00 C ATOM 497 SG CYS A 34 -2.617 -1.589 -0.889 1.00 0.00 S ATOM 0 H CYS A 34 -2.459 -5.115 -0.858 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.525 -3.324 1.479 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.091 -3.464 -1.133 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.579 -2.435 0.199 1.00 0.00 H new ATOM 502 N THR A 35 -4.928 -4.026 2.223 1.00 0.00 N ATOM 503 CA THR A 35 -6.147 -4.597 2.737 1.00 0.00 C ATOM 504 C THR A 35 -7.301 -3.689 2.337 1.00 0.00 C ATOM 505 O THR A 35 -7.290 -2.491 2.634 1.00 0.00 O ATOM 506 CB THR A 35 -6.110 -4.759 4.268 1.00 0.00 C ATOM 507 OG1 THR A 35 -5.023 -5.616 4.646 1.00 0.00 O ATOM 508 CG2 THR A 35 -7.423 -5.341 4.771 1.00 0.00 C ATOM 0 H THR A 35 -4.721 -3.091 2.573 1.00 0.00 H new ATOM 0 HA THR A 35 -6.273 -5.595 2.316 1.00 0.00 H new ATOM 0 HB THR A 35 -5.965 -3.777 4.718 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.006 -5.712 5.621 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.381 -5.450 5.855 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.243 -4.674 4.504 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.587 -6.317 4.315 1.00 0.00 H new ATOM 516 N PRO A 36 -8.288 -4.235 1.623 1.00 0.00 N ATOM 517 CA PRO A 36 -9.415 -3.467 1.128 1.00 0.00 C ATOM 518 C PRO A 36 -10.513 -3.358 2.171 1.00 0.00 C ATOM 519 O PRO A 36 -10.266 -3.524 3.367 1.00 0.00 O ATOM 520 CB PRO A 36 -9.875 -4.293 -0.068 1.00 0.00 C ATOM 521 CG PRO A 36 -9.580 -5.703 0.314 1.00 0.00 C ATOM 522 CD PRO A 36 -8.400 -5.659 1.258 1.00 0.00 C ATOM 0 HA PRO A 36 -9.159 -2.438 0.877 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.938 -4.149 -0.264 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.342 -4.008 -0.975 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.444 -6.163 0.795 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.349 -6.302 -0.567 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.567 -6.284 2.135 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -7.491 -6.021 0.778 1.00 0.00 H new ATOM 530 N LYS A 37 -11.714 -3.070 1.720 1.00 0.00 N ATOM 531 CA LYS A 37 -12.853 -2.966 2.612 1.00 0.00 C ATOM 532 C LYS A 37 -13.527 -4.324 2.765 1.00 0.00 C ATOM 533 O LYS A 37 -14.312 -4.710 1.874 1.00 0.00 O ATOM 534 CB LYS A 37 -13.854 -1.912 2.120 1.00 0.00 C ATOM 535 CG LYS A 37 -14.080 -1.897 0.613 1.00 0.00 C ATOM 536 CD LYS A 37 -13.168 -0.899 -0.085 1.00 0.00 C ATOM 537 CE LYS A 37 -13.496 -0.788 -1.564 1.00 0.00 C ATOM 538 NZ LYS A 37 -12.747 0.316 -2.216 1.00 0.00 N ATOM 539 OXT LYS A 37 -13.252 -5.010 3.773 1.00 0.00 O ATOM 0 H LYS A 37 -11.930 -2.903 0.737 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.491 -2.643 3.588 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -14.810 -2.081 2.615 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -13.505 -0.927 2.430 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -13.904 -2.894 0.209 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -15.120 -1.647 0.404 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -13.268 0.079 0.386 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -12.129 -1.206 0.037 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -13.260 -1.729 -2.060 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -14.566 -0.623 -1.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.879 0.264 -3.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -13.101 1.229 -1.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.735 0.229 -1.992 1.00 0.00 H new