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 HE2:sc= -2.26! C(o=-5.5!,f=-7.2!) USER MOD Set 1.2: A 12 GLN : amide:sc= -3.24! C(o=-5.5!,f=-7.4!) USER MOD Single : A 1 VAL N :NH3+ 173:sc= -0.192 (180deg=-0.441) USER MOD Single : A 4 ASN : amide:sc= -0.634 K(o=-0.63,f=0) USER MOD Single : A 8 LYS NZ :NH3+ -170:sc=-0.00946 (180deg=-0.09) USER MOD Single : A 10 SER OG : rot 180:sc= 0.124 USER MOD Single : A 15 LYS NZ :NH3+ 169:sc= -0.0319 (180deg=-0.18) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -164:sc= -0.0661 (180deg=-0.37) USER MOD Single : A 22 MET CE :methyl -174:sc= -0.144 (180deg=-0.213) USER MOD Single : A 26 LYS NZ :NH3+ 171:sc= -0.0219 (180deg=-0.147) USER MOD Single : A 29 ASN : amide:sc= -2.63! K(o=-2.6!,f=-0.29) USER MOD Single : A 31 LYS NZ :NH3+ -135:sc= -1.09 (180deg=-3.41!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -173:sc= 1.24 (180deg=1.17) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.323 -9.179 -3.663 1.00 0.00 N ATOM 2 CA VAL A 1 -5.035 -7.737 -3.482 1.00 0.00 C ATOM 3 C VAL A 1 -3.536 -7.495 -3.356 1.00 0.00 C ATOM 4 O VAL A 1 -2.743 -8.434 -3.409 1.00 0.00 O ATOM 5 CB VAL A 1 -5.756 -7.157 -2.249 1.00 0.00 C ATOM 6 CG1 VAL A 1 -7.245 -7.018 -2.519 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.516 -8.031 -1.028 1.00 0.00 C ATOM 0 H1 VAL A 1 -6.351 -9.335 -3.628 1.00 0.00 H new ATOM 0 H2 VAL A 1 -4.957 -9.493 -4.584 1.00 0.00 H new ATOM 0 H3 VAL A 1 -4.864 -9.723 -2.904 1.00 0.00 H new ATOM 0 HA VAL A 1 -5.410 -7.226 -4.369 1.00 0.00 H new ATOM 0 HB VAL A 1 -5.348 -6.167 -2.048 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -7.738 -6.607 -1.638 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -7.400 -6.350 -3.366 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -7.666 -7.997 -2.747 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -6.033 -7.605 -0.168 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -5.896 -9.035 -1.219 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -4.447 -8.081 -0.821 1.00 0.00 H new ATOM 19 N GLY A 2 -3.147 -6.237 -3.184 1.00 0.00 N ATOM 20 CA GLY A 2 -1.742 -5.898 -3.173 1.00 0.00 C ATOM 21 C GLY A 2 -1.361 -5.209 -4.457 1.00 0.00 C ATOM 22 O GLY A 2 -1.635 -5.720 -5.542 1.00 0.00 O ATOM 0 H GLY A 2 -3.781 -5.449 -3.052 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.524 -5.248 -2.325 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.144 -6.800 -3.045 1.00 0.00 H new ATOM 26 N ILE A 3 -0.743 -4.051 -4.348 1.00 0.00 N ATOM 27 CA ILE A 3 -0.543 -3.206 -5.504 1.00 0.00 C ATOM 28 C ILE A 3 0.869 -3.324 -6.049 1.00 0.00 C ATOM 29 O ILE A 3 1.746 -3.936 -5.435 1.00 0.00 O ATOM 30 CB ILE A 3 -0.827 -1.742 -5.145 1.00 0.00 C ATOM 31 CG1 ILE A 3 0.362 -1.150 -4.387 1.00 0.00 C ATOM 32 CG2 ILE A 3 -2.102 -1.667 -4.310 1.00 0.00 C ATOM 33 CD1 ILE A 3 0.178 0.291 -3.998 1.00 0.00 C ATOM 0 H ILE A 3 -0.373 -3.676 -3.475 1.00 0.00 H new ATOM 0 HA ILE A 3 -1.237 -3.540 -6.275 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.970 -1.159 -6.055 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.537 -1.740 -3.487 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.255 -1.238 -5.005 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.308 -0.628 -4.053 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.937 -2.071 -4.883 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.974 -2.248 -3.397 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.062 0.640 -3.465 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.034 0.894 -4.894 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.695 0.385 -3.353 1.00 0.00 H new ATOM 45 N ASN A 4 1.076 -2.697 -7.190 1.00 0.00 N ATOM 46 CA ASN A 4 2.356 -2.725 -7.876 1.00 0.00 C ATOM 47 C ASN A 4 3.071 -1.407 -7.633 1.00 0.00 C ATOM 48 O ASN A 4 2.822 -0.416 -8.320 1.00 0.00 O ATOM 49 CB ASN A 4 2.149 -2.961 -9.378 1.00 0.00 C ATOM 50 CG ASN A 4 3.448 -3.016 -10.168 1.00 0.00 C ATOM 51 OD1 ASN A 4 3.492 -2.607 -11.328 1.00 0.00 O ATOM 52 ND2 ASN A 4 4.507 -3.534 -9.566 1.00 0.00 N ATOM 0 H ASN A 4 0.360 -2.152 -7.670 1.00 0.00 H new ATOM 0 HA ASN A 4 2.964 -3.543 -7.489 1.00 0.00 H new ATOM 0 HB2 ASN A 4 1.607 -3.896 -9.520 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.522 -2.165 -9.780 1.00 0.00 H new ATOM 0 HD21 ASN A 4 5.394 -3.603 -10.065 1.00 0.00 H new ATOM 0 HD22 ASN A 4 4.436 -3.864 -8.603 1.00 0.00 H new ATOM 59 N VAL A 5 3.935 -1.394 -6.635 1.00 0.00 N ATOM 60 CA VAL A 5 4.570 -0.164 -6.198 1.00 0.00 C ATOM 61 C VAL A 5 5.895 -0.485 -5.504 1.00 0.00 C ATOM 62 O VAL A 5 6.285 -1.651 -5.418 1.00 0.00 O ATOM 63 CB VAL A 5 3.631 0.612 -5.235 1.00 0.00 C ATOM 64 CG1 VAL A 5 3.871 0.206 -3.799 1.00 0.00 C ATOM 65 CG2 VAL A 5 3.778 2.118 -5.417 1.00 0.00 C ATOM 0 H VAL A 5 4.214 -2.223 -6.111 1.00 0.00 H new ATOM 0 HA VAL A 5 4.768 0.463 -7.067 1.00 0.00 H new ATOM 0 HB VAL A 5 2.603 0.349 -5.487 1.00 0.00 H new ATOM 0 HG11 VAL A 5 3.200 0.765 -3.146 1.00 0.00 H new ATOM 0 HG12 VAL A 5 3.682 -0.861 -3.686 1.00 0.00 H new ATOM 0 HG13 VAL A 5 4.904 0.422 -3.528 1.00 0.00 H new ATOM 0 HG21 VAL A 5 3.108 2.635 -4.730 1.00 0.00 H new ATOM 0 HG22 VAL A 5 4.807 2.411 -5.210 1.00 0.00 H new ATOM 0 HG23 VAL A 5 3.524 2.387 -6.442 1.00 0.00 H new ATOM 75 N ASP A 6 6.569 0.539 -5.000 1.00 0.00 N ATOM 76 CA ASP A 6 7.844 0.357 -4.320 1.00 0.00 C ATOM 77 C ASP A 6 7.804 0.990 -2.942 1.00 0.00 C ATOM 78 O ASP A 6 7.715 2.212 -2.811 1.00 0.00 O ATOM 79 CB ASP A 6 8.990 0.972 -5.116 1.00 0.00 C ATOM 80 CG ASP A 6 9.131 0.382 -6.502 1.00 0.00 C ATOM 81 OD1 ASP A 6 9.760 -0.686 -6.638 1.00 0.00 O ATOM 82 OD2 ASP A 6 8.618 0.989 -7.469 1.00 0.00 O ATOM 0 H ASP A 6 6.253 1.508 -5.049 1.00 0.00 H new ATOM 0 HA ASP A 6 8.014 -0.716 -4.229 1.00 0.00 H new ATOM 0 HB2 ASP A 6 8.831 2.047 -5.199 1.00 0.00 H new ATOM 0 HB3 ASP A 6 9.922 0.829 -4.570 1.00 0.00 H new ATOM 87 N CYS A 7 7.832 0.160 -1.921 1.00 0.00 N ATOM 88 CA CYS A 7 7.854 0.640 -0.550 1.00 0.00 C ATOM 89 C CYS A 7 9.270 0.772 -0.029 1.00 0.00 C ATOM 90 O CYS A 7 10.075 -0.155 -0.131 1.00 0.00 O ATOM 91 CB CYS A 7 7.062 -0.275 0.383 1.00 0.00 C ATOM 92 SG CYS A 7 7.335 -2.055 0.107 1.00 0.00 S ATOM 0 H CYS A 7 7.840 -0.856 -2.012 1.00 0.00 H new ATOM 0 HA CYS A 7 7.385 1.624 -0.563 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.323 -0.036 1.414 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.000 -0.061 0.266 1.00 0.00 H new ATOM 97 N LYS A 8 9.570 1.935 0.519 1.00 0.00 N ATOM 98 CA LYS A 8 10.785 2.114 1.286 1.00 0.00 C ATOM 99 C LYS A 8 10.550 1.594 2.701 1.00 0.00 C ATOM 100 O LYS A 8 11.485 1.298 3.442 1.00 0.00 O ATOM 101 CB LYS A 8 11.176 3.591 1.332 1.00 0.00 C ATOM 102 CG LYS A 8 12.503 3.827 2.018 1.00 0.00 C ATOM 103 CD LYS A 8 12.856 5.303 2.076 1.00 0.00 C ATOM 104 CE LYS A 8 14.278 5.515 2.573 1.00 0.00 C ATOM 105 NZ LYS A 8 14.497 4.924 3.919 1.00 0.00 N ATOM 0 H LYS A 8 8.988 2.769 0.446 1.00 0.00 H new ATOM 0 HA LYS A 8 11.597 1.561 0.815 1.00 0.00 H new ATOM 0 HB2 LYS A 8 11.224 3.981 0.315 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.399 4.151 1.852 1.00 0.00 H new ATOM 0 HG2 LYS A 8 12.466 3.423 3.030 1.00 0.00 H new ATOM 0 HG3 LYS A 8 13.287 3.287 1.487 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.746 5.744 1.085 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.158 5.820 2.735 1.00 0.00 H new ATOM 0 HE2 LYS A 8 14.978 5.071 1.865 1.00 0.00 H new ATOM 0 HE3 LYS A 8 14.493 6.583 2.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 15.418 5.235 4.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.742 5.236 4.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.485 3.886 3.849 1.00 0.00 H new ATOM 119 N HIS A 9 9.273 1.490 3.054 1.00 0.00 N ATOM 120 CA HIS A 9 8.856 1.061 4.387 1.00 0.00 C ATOM 121 C HIS A 9 7.375 0.713 4.404 1.00 0.00 C ATOM 122 O HIS A 9 6.589 1.267 3.627 1.00 0.00 O ATOM 123 CB HIS A 9 9.147 2.141 5.446 1.00 0.00 C ATOM 124 CG HIS A 9 8.882 3.544 4.995 1.00 0.00 C ATOM 125 ND1 HIS A 9 9.848 4.333 4.413 1.00 0.00 N ATOM 126 CD2 HIS A 9 7.758 4.294 5.026 1.00 0.00 C ATOM 127 CE1 HIS A 9 9.328 5.499 4.095 1.00 0.00 C ATOM 128 NE2 HIS A 9 8.060 5.506 4.460 1.00 0.00 N ATOM 0 H HIS A 9 8.498 1.700 2.426 1.00 0.00 H new ATOM 0 HA HIS A 9 9.435 0.172 4.635 1.00 0.00 H new ATOM 0 HB2 HIS A 9 8.542 1.937 6.330 1.00 0.00 H new ATOM 0 HB3 HIS A 9 10.191 2.062 5.749 1.00 0.00 H new ATOM 0 HD1 HIS A 9 10.817 4.057 4.253 1.00 0.00 H new ATOM 0 HD2 HIS A 9 6.799 3.994 5.423 1.00 0.00 H new ATOM 0 HE1 HIS A 9 9.851 6.313 3.616 1.00 0.00 H new ATOM 137 N SER A 10 7.012 -0.202 5.293 1.00 0.00 N ATOM 138 CA SER A 10 5.631 -0.623 5.485 1.00 0.00 C ATOM 139 C SER A 10 4.860 0.466 6.225 1.00 0.00 C ATOM 140 O SER A 10 4.556 0.345 7.415 1.00 0.00 O ATOM 141 CB SER A 10 5.609 -1.929 6.280 1.00 0.00 C ATOM 142 OG SER A 10 4.369 -2.592 6.149 1.00 0.00 O ATOM 0 H SER A 10 7.674 -0.677 5.907 1.00 0.00 H new ATOM 0 HA SER A 10 5.156 -0.788 4.518 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.410 -2.581 5.933 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.802 -1.719 7.332 1.00 0.00 H new ATOM 0 HG SER A 10 4.386 -3.424 6.667 1.00 0.00 H new ATOM 148 N GLY A 11 4.566 1.533 5.507 1.00 0.00 N ATOM 149 CA GLY A 11 3.895 2.672 6.086 1.00 0.00 C ATOM 150 C GLY A 11 3.592 3.716 5.037 1.00 0.00 C ATOM 151 O GLY A 11 2.620 4.460 5.145 1.00 0.00 O ATOM 0 H GLY A 11 4.785 1.631 4.516 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.968 2.349 6.561 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.519 3.107 6.867 1.00 0.00 H new ATOM 155 N GLN A 12 4.427 3.760 4.003 1.00 0.00 N ATOM 156 CA GLN A 12 4.235 4.717 2.918 1.00 0.00 C ATOM 157 C GLN A 12 3.315 4.150 1.840 1.00 0.00 C ATOM 158 O GLN A 12 3.078 4.794 0.820 1.00 0.00 O ATOM 159 CB GLN A 12 5.575 5.094 2.285 1.00 0.00 C ATOM 160 CG GLN A 12 6.131 4.028 1.353 1.00 0.00 C ATOM 161 CD GLN A 12 7.430 4.445 0.703 1.00 0.00 C ATOM 162 OE1 GLN A 12 8.239 5.146 1.301 1.00 0.00 O ATOM 163 NE2 GLN A 12 7.634 4.031 -0.537 1.00 0.00 N ATOM 0 H GLN A 12 5.237 3.150 3.893 1.00 0.00 H new ATOM 0 HA GLN A 12 3.773 5.606 3.347 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.456 6.024 1.729 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.300 5.286 3.076 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.289 3.107 1.914 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.396 3.808 0.579 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.937 3.449 -1.001 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.488 4.294 -1.029 1.00 0.00 H new ATOM 172 N CYS A 13 2.787 2.952 2.066 1.00 0.00 N ATOM 173 CA CYS A 13 1.978 2.287 1.057 1.00 0.00 C ATOM 174 C CYS A 13 0.586 2.891 1.014 1.00 0.00 C ATOM 175 O CYS A 13 -0.169 2.650 0.085 1.00 0.00 O ATOM 176 CB CYS A 13 1.880 0.787 1.339 1.00 0.00 C ATOM 177 SG CYS A 13 3.468 -0.107 1.272 1.00 0.00 S ATOM 0 H CYS A 13 2.904 2.427 2.932 1.00 0.00 H new ATOM 0 HA CYS A 13 2.461 2.430 0.090 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.440 0.645 2.326 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.196 0.340 0.618 1.00 0.00 H new ATOM 182 N LEU A 14 0.279 3.705 2.012 1.00 0.00 N ATOM 183 CA LEU A 14 -1.049 4.278 2.178 1.00 0.00 C ATOM 184 C LEU A 14 -1.433 5.167 1.004 1.00 0.00 C ATOM 185 O LEU A 14 -2.481 4.972 0.381 1.00 0.00 O ATOM 186 CB LEU A 14 -1.087 5.089 3.466 1.00 0.00 C ATOM 187 CG LEU A 14 -0.747 4.304 4.729 1.00 0.00 C ATOM 188 CD1 LEU A 14 -0.886 5.185 5.953 1.00 0.00 C ATOM 189 CD2 LEU A 14 -1.623 3.067 4.843 1.00 0.00 C ATOM 0 H LEU A 14 0.944 3.988 2.731 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.767 3.460 2.223 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.390 5.922 3.375 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.083 5.518 3.579 1.00 0.00 H new ATOM 0 HG LEU A 14 0.290 3.975 4.665 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.640 4.610 6.845 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.207 6.033 5.870 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.912 5.547 6.026 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.365 2.521 5.750 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.670 3.366 4.885 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.463 2.426 3.976 1.00 0.00 H new ATOM 201 N LYS A 15 -0.579 6.138 0.716 1.00 0.00 N ATOM 202 CA LYS A 15 -0.809 7.100 -0.347 1.00 0.00 C ATOM 203 C LYS A 15 -1.104 6.421 -1.701 1.00 0.00 C ATOM 204 O LYS A 15 -2.139 6.701 -2.314 1.00 0.00 O ATOM 205 CB LYS A 15 0.392 8.051 -0.435 1.00 0.00 C ATOM 206 CG LYS A 15 0.522 8.752 -1.766 1.00 0.00 C ATOM 207 CD LYS A 15 1.764 9.629 -1.821 1.00 0.00 C ATOM 208 CE LYS A 15 1.925 10.287 -3.182 1.00 0.00 C ATOM 209 NZ LYS A 15 0.760 11.143 -3.531 1.00 0.00 N ATOM 0 H LYS A 15 0.298 6.280 1.217 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.703 7.675 -0.105 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.308 8.800 0.352 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.304 7.487 -0.242 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.564 8.012 -2.565 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.363 9.363 -1.944 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.702 10.397 -1.050 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.645 9.027 -1.601 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.832 10.891 -3.187 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.050 9.517 -3.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.988 11.714 -4.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.064 10.542 -3.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.540 11.773 -2.733 1.00 0.00 H new ATOM 223 N PRO A 16 -0.225 5.519 -2.197 1.00 0.00 N ATOM 224 CA PRO A 16 -0.466 4.822 -3.464 1.00 0.00 C ATOM 225 C PRO A 16 -1.590 3.795 -3.362 1.00 0.00 C ATOM 226 O PRO A 16 -2.217 3.444 -4.358 1.00 0.00 O ATOM 227 CB PRO A 16 0.862 4.128 -3.762 1.00 0.00 C ATOM 228 CG PRO A 16 1.526 3.972 -2.439 1.00 0.00 C ATOM 229 CD PRO A 16 1.067 5.129 -1.594 1.00 0.00 C ATOM 0 HA PRO A 16 -0.781 5.514 -4.245 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.703 3.161 -4.239 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.473 4.722 -4.442 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.254 3.022 -1.978 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.611 3.976 -2.546 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.949 4.839 -0.550 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.783 5.950 -1.618 1.00 0.00 H new ATOM 237 N CYS A 17 -1.845 3.323 -2.152 1.00 0.00 N ATOM 238 CA CYS A 17 -2.894 2.341 -1.915 1.00 0.00 C ATOM 239 C CYS A 17 -4.253 2.988 -2.115 1.00 0.00 C ATOM 240 O CYS A 17 -5.192 2.369 -2.620 1.00 0.00 O ATOM 241 CB CYS A 17 -2.785 1.783 -0.497 1.00 0.00 C ATOM 242 SG CYS A 17 -3.810 0.322 -0.184 1.00 0.00 S ATOM 0 H CYS A 17 -1.337 3.605 -1.314 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.779 1.520 -2.623 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.744 1.530 -0.299 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.063 2.565 0.210 1.00 0.00 H new ATOM 247 N LYS A 18 -4.337 4.250 -1.731 1.00 0.00 N ATOM 248 CA LYS A 18 -5.540 5.030 -1.900 1.00 0.00 C ATOM 249 C LYS A 18 -5.760 5.332 -3.378 1.00 0.00 C ATOM 250 O LYS A 18 -6.894 5.449 -3.842 1.00 0.00 O ATOM 251 CB LYS A 18 -5.400 6.307 -1.086 1.00 0.00 C ATOM 252 CG LYS A 18 -6.636 7.179 -1.074 1.00 0.00 C ATOM 253 CD LYS A 18 -6.531 8.230 0.013 1.00 0.00 C ATOM 254 CE LYS A 18 -5.460 9.266 -0.301 1.00 0.00 C ATOM 255 NZ LYS A 18 -5.360 10.301 0.762 1.00 0.00 N ATOM 0 H LYS A 18 -3.569 4.759 -1.293 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.410 4.476 -1.547 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.146 6.043 -0.059 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.566 6.886 -1.482 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.758 7.661 -2.044 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.521 6.564 -0.910 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.494 8.727 0.131 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.302 7.748 0.963 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.497 8.769 -0.415 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.687 9.745 -1.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.620 10.987 0.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.271 10.793 0.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.119 9.848 1.666 1.00 0.00 H new ATOM 269 N LYS A 19 -4.658 5.441 -4.109 1.00 0.00 N ATOM 270 CA LYS A 19 -4.701 5.587 -5.555 1.00 0.00 C ATOM 271 C LYS A 19 -5.199 4.292 -6.188 1.00 0.00 C ATOM 272 O LYS A 19 -6.011 4.311 -7.116 1.00 0.00 O ATOM 273 CB LYS A 19 -3.308 5.939 -6.089 1.00 0.00 C ATOM 274 CG LYS A 19 -3.209 5.946 -7.606 1.00 0.00 C ATOM 275 CD LYS A 19 -1.792 6.250 -8.068 1.00 0.00 C ATOM 276 CE LYS A 19 -1.646 6.093 -9.574 1.00 0.00 C ATOM 277 NZ LYS A 19 -1.896 4.693 -10.012 1.00 0.00 N ATOM 0 H LYS A 19 -3.716 5.431 -3.718 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.387 6.394 -5.814 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.024 6.922 -5.712 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.587 5.225 -5.692 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.521 4.978 -7.997 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.894 6.690 -8.013 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.526 7.267 -7.781 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.093 5.583 -7.563 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.344 6.761 -10.078 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.643 6.394 -9.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.531 4.561 -10.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.414 4.036 -9.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.918 4.503 -10.000 1.00 0.00 H new ATOM 291 N ALA A 20 -4.718 3.169 -5.661 1.00 0.00 N ATOM 292 CA ALA A 20 -5.121 1.857 -6.138 1.00 0.00 C ATOM 293 C ALA A 20 -6.598 1.611 -5.857 1.00 0.00 C ATOM 294 O ALA A 20 -7.324 1.064 -6.689 1.00 0.00 O ATOM 295 CB ALA A 20 -4.272 0.775 -5.485 1.00 0.00 C ATOM 0 H ALA A 20 -4.043 3.146 -4.897 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.967 1.822 -7.216 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.584 -0.203 -5.851 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.223 0.937 -5.732 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.400 0.815 -4.403 1.00 0.00 H new ATOM 301 N GLY A 21 -7.041 2.034 -4.682 1.00 0.00 N ATOM 302 CA GLY A 21 -8.436 1.902 -4.325 1.00 0.00 C ATOM 303 C GLY A 21 -8.639 1.053 -3.090 1.00 0.00 C ATOM 304 O GLY A 21 -9.744 0.578 -2.825 1.00 0.00 O ATOM 0 H GLY A 21 -6.456 2.468 -3.968 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -8.860 2.892 -4.155 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.981 1.461 -5.159 1.00 0.00 H new ATOM 308 N MET A 22 -7.581 0.863 -2.324 1.00 0.00 N ATOM 309 CA MET A 22 -7.658 0.041 -1.128 1.00 0.00 C ATOM 310 C MET A 22 -7.392 0.882 0.113 1.00 0.00 C ATOM 311 O MET A 22 -7.110 2.076 0.001 1.00 0.00 O ATOM 312 CB MET A 22 -6.694 -1.140 -1.228 1.00 0.00 C ATOM 313 CG MET A 22 -6.965 -2.009 -2.445 1.00 0.00 C ATOM 314 SD MET A 22 -5.820 -3.394 -2.609 1.00 0.00 S ATOM 315 CE MET A 22 -6.272 -3.995 -4.236 1.00 0.00 C ATOM 0 H MET A 22 -6.661 1.264 -2.506 1.00 0.00 H new ATOM 0 HA MET A 22 -8.666 -0.364 -1.042 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.671 -0.767 -1.272 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.773 -1.747 -0.326 1.00 0.00 H new ATOM 0 HG2 MET A 22 -7.983 -2.394 -2.387 1.00 0.00 H new ATOM 0 HG3 MET A 22 -6.908 -1.392 -3.342 1.00 0.00 H new ATOM 0 HE1 MET A 22 -5.730 -4.917 -4.447 1.00 0.00 H new ATOM 0 HE2 MET A 22 -7.344 -4.189 -4.267 1.00 0.00 H new ATOM 0 HE3 MET A 22 -6.017 -3.245 -4.985 1.00 0.00 H new ATOM 325 N ARG A 23 -7.474 0.281 1.289 1.00 0.00 N ATOM 326 CA ARG A 23 -7.451 1.061 2.521 1.00 0.00 C ATOM 327 C ARG A 23 -6.037 1.221 3.069 1.00 0.00 C ATOM 328 O ARG A 23 -5.434 2.292 2.961 1.00 0.00 O ATOM 329 CB ARG A 23 -8.378 0.430 3.567 1.00 0.00 C ATOM 330 CG ARG A 23 -9.844 0.485 3.172 1.00 0.00 C ATOM 331 CD ARG A 23 -10.764 0.152 4.333 1.00 0.00 C ATOM 332 NE ARG A 23 -10.747 -1.270 4.659 1.00 0.00 N ATOM 333 CZ ARG A 23 -11.377 -1.800 5.705 1.00 0.00 C ATOM 334 NH1 ARG A 23 -12.091 -1.030 6.514 1.00 0.00 N ATOM 335 NH2 ARG A 23 -11.297 -3.100 5.932 1.00 0.00 N ATOM 0 H ARG A 23 -7.556 -0.727 1.419 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.816 2.061 2.287 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.088 -0.609 3.722 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.245 0.943 4.519 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.080 1.481 2.797 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.025 -0.214 2.355 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.464 0.727 5.209 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.782 0.454 4.086 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.221 -1.896 4.049 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.159 -0.028 6.336 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.572 -1.440 7.315 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.753 -3.694 5.306 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.779 -3.508 6.733 1.00 0.00 H new ATOM 349 N PHE A 24 -5.508 0.153 3.637 1.00 0.00 N ATOM 350 CA PHE A 24 -4.210 0.192 4.297 1.00 0.00 C ATOM 351 C PHE A 24 -3.196 -0.591 3.487 1.00 0.00 C ATOM 352 O PHE A 24 -3.568 -1.465 2.707 1.00 0.00 O ATOM 353 CB PHE A 24 -4.299 -0.407 5.706 1.00 0.00 C ATOM 354 CG PHE A 24 -5.698 -0.719 6.140 1.00 0.00 C ATOM 355 CD1 PHE A 24 -6.346 -1.805 5.601 1.00 0.00 C ATOM 356 CD2 PHE A 24 -6.362 0.067 7.065 1.00 0.00 C ATOM 357 CE1 PHE A 24 -7.632 -2.121 5.968 1.00 0.00 C ATOM 358 CE2 PHE A 24 -7.656 -0.241 7.444 1.00 0.00 C ATOM 359 CZ PHE A 24 -8.292 -1.335 6.892 1.00 0.00 C ATOM 0 H PHE A 24 -5.960 -0.761 3.656 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.898 1.233 4.374 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -3.705 -1.320 5.741 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.855 0.290 6.416 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.835 -2.421 4.876 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -5.867 0.926 7.494 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.124 -2.980 5.536 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -8.168 0.373 8.170 1.00 0.00 H new ATOM 0 HZ PHE A 24 -9.304 -1.576 7.182 1.00 0.00 H new ATOM 369 N GLY A 25 -1.924 -0.303 3.704 1.00 0.00 N ATOM 370 CA GLY A 25 -0.879 -0.927 2.921 1.00 0.00 C ATOM 371 C GLY A 25 0.214 -1.521 3.784 1.00 0.00 C ATOM 372 O GLY A 25 0.365 -1.155 4.949 1.00 0.00 O ATOM 0 H GLY A 25 -1.595 0.354 4.411 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.313 -1.710 2.300 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.445 -0.189 2.247 1.00 0.00 H new ATOM 376 N LYS A 26 0.987 -2.420 3.198 1.00 0.00 N ATOM 377 CA LYS A 26 2.038 -3.124 3.900 1.00 0.00 C ATOM 378 C LYS A 26 3.179 -3.362 2.926 1.00 0.00 C ATOM 379 O LYS A 26 2.942 -3.593 1.741 1.00 0.00 O ATOM 380 CB LYS A 26 1.514 -4.464 4.419 1.00 0.00 C ATOM 381 CG LYS A 26 2.177 -4.941 5.703 1.00 0.00 C ATOM 382 CD LYS A 26 1.791 -4.078 6.898 1.00 0.00 C ATOM 383 CE LYS A 26 0.287 -4.051 7.122 1.00 0.00 C ATOM 384 NZ LYS A 26 -0.278 -5.413 7.311 1.00 0.00 N ATOM 0 H LYS A 26 0.900 -2.681 2.216 1.00 0.00 H new ATOM 0 HA LYS A 26 2.381 -2.534 4.750 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.440 -4.380 4.588 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.657 -5.220 3.647 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.892 -5.975 5.896 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.260 -4.926 5.579 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.284 -4.458 7.793 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.152 -3.061 6.742 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.063 -3.442 7.998 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.197 -3.574 6.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.271 -5.338 7.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.225 -5.938 6.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.266 -5.916 8.040 1.00 0.00 H new ATOM 398 N CYS A 27 4.402 -3.309 3.404 1.00 0.00 N ATOM 399 CA CYS A 27 5.544 -3.495 2.527 1.00 0.00 C ATOM 400 C CYS A 27 5.909 -4.965 2.438 1.00 0.00 C ATOM 401 O CYS A 27 6.180 -5.610 3.454 1.00 0.00 O ATOM 402 CB CYS A 27 6.746 -2.687 3.010 1.00 0.00 C ATOM 403 SG CYS A 27 8.153 -2.691 1.853 1.00 0.00 S ATOM 0 H CYS A 27 4.634 -3.141 4.383 1.00 0.00 H new ATOM 0 HA CYS A 27 5.266 -3.137 1.536 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.433 -1.657 3.182 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.076 -3.085 3.970 1.00 0.00 H new ATOM 408 N ILE A 28 5.889 -5.497 1.228 1.00 0.00 N ATOM 409 CA ILE A 28 6.308 -6.847 0.979 1.00 0.00 C ATOM 410 C ILE A 28 7.549 -6.770 0.098 1.00 0.00 C ATOM 411 O ILE A 28 7.869 -5.684 -0.387 1.00 0.00 O ATOM 412 CB ILE A 28 5.139 -7.636 0.333 1.00 0.00 C ATOM 413 CG1 ILE A 28 4.046 -7.851 1.380 1.00 0.00 C ATOM 414 CG2 ILE A 28 5.577 -8.964 -0.264 1.00 0.00 C ATOM 415 CD1 ILE A 28 3.040 -8.913 0.998 1.00 0.00 C ATOM 0 H ILE A 28 5.579 -4.996 0.395 1.00 0.00 H new ATOM 0 HA ILE A 28 6.565 -7.384 1.892 1.00 0.00 H new ATOM 0 HB ILE A 28 4.756 -7.043 -0.498 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.511 -8.127 2.326 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.522 -6.909 1.545 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.715 -9.469 -0.700 1.00 0.00 H new ATOM 0 HG22 ILE A 28 6.324 -8.786 -1.038 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.007 -9.590 0.518 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.296 -9.010 1.788 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.547 -8.630 0.068 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.551 -9.866 0.862 1.00 0.00 H new ATOM 427 N ASN A 29 8.269 -7.879 -0.065 1.00 0.00 N ATOM 428 CA ASN A 29 9.540 -7.894 -0.804 1.00 0.00 C ATOM 429 C ASN A 29 9.356 -7.619 -2.301 1.00 0.00 C ATOM 430 O ASN A 29 9.822 -8.380 -3.149 1.00 0.00 O ATOM 431 CB ASN A 29 10.273 -9.233 -0.596 1.00 0.00 C ATOM 432 CG ASN A 29 9.408 -10.469 -0.833 1.00 0.00 C ATOM 433 OD1 ASN A 29 9.643 -11.519 -0.235 1.00 0.00 O ATOM 434 ND2 ASN A 29 8.413 -10.367 -1.701 1.00 0.00 N ATOM 0 H ASN A 29 7.994 -8.788 0.307 1.00 0.00 H new ATOM 0 HA ASN A 29 10.147 -7.084 -0.400 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.132 -9.271 -1.267 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.662 -9.266 0.422 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.816 -11.172 -1.890 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.243 -9.483 -2.181 1.00 0.00 H new ATOM 441 N GLY A 30 8.687 -6.525 -2.611 1.00 0.00 N ATOM 442 CA GLY A 30 8.447 -6.151 -3.979 1.00 0.00 C ATOM 443 C GLY A 30 7.219 -5.273 -4.129 1.00 0.00 C ATOM 444 O GLY A 30 7.213 -4.356 -4.948 1.00 0.00 O ATOM 0 H GLY A 30 8.300 -5.879 -1.923 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.318 -5.623 -4.367 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.324 -7.050 -4.583 1.00 0.00 H new ATOM 448 N LYS A 31 6.177 -5.534 -3.343 1.00 0.00 N ATOM 449 CA LYS A 31 4.914 -4.848 -3.532 1.00 0.00 C ATOM 450 C LYS A 31 4.457 -4.155 -2.261 1.00 0.00 C ATOM 451 O LYS A 31 5.069 -4.298 -1.202 1.00 0.00 O ATOM 452 CB LYS A 31 3.861 -5.857 -3.969 1.00 0.00 C ATOM 453 CG LYS A 31 3.584 -6.921 -2.923 1.00 0.00 C ATOM 454 CD LYS A 31 2.430 -7.836 -3.306 1.00 0.00 C ATOM 455 CE LYS A 31 2.775 -8.793 -4.444 1.00 0.00 C ATOM 456 NZ LYS A 31 2.844 -8.121 -5.773 1.00 0.00 N ATOM 0 H LYS A 31 6.187 -6.209 -2.579 1.00 0.00 H new ATOM 0 HA LYS A 31 5.051 -4.084 -4.297 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.934 -5.330 -4.197 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.188 -6.339 -4.890 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.482 -7.520 -2.773 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.360 -6.439 -1.971 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.128 -8.414 -2.433 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.574 -7.228 -3.598 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.733 -9.268 -4.233 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.028 -9.586 -4.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 2.342 -8.696 -6.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.399 -7.183 -5.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.839 -8.014 -6.057 1.00 0.00 H new ATOM 470 N CYS A 32 3.375 -3.406 -2.384 1.00 0.00 N ATOM 471 CA CYS A 32 2.645 -2.919 -1.229 1.00 0.00 C ATOM 472 C CYS A 32 1.332 -3.678 -1.130 1.00 0.00 C ATOM 473 O CYS A 32 0.369 -3.375 -1.837 1.00 0.00 O ATOM 474 CB CYS A 32 2.400 -1.403 -1.308 1.00 0.00 C ATOM 475 SG CYS A 32 3.805 -0.388 -0.714 1.00 0.00 S ATOM 0 H CYS A 32 2.981 -3.121 -3.280 1.00 0.00 H new ATOM 0 HA CYS A 32 3.241 -3.092 -0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.182 -1.134 -2.342 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.515 -1.158 -0.722 1.00 0.00 H new ATOM 480 N ASP A 33 1.312 -4.695 -0.280 1.00 0.00 N ATOM 481 CA ASP A 33 0.123 -5.503 -0.086 1.00 0.00 C ATOM 482 C ASP A 33 -0.890 -4.757 0.765 1.00 0.00 C ATOM 483 O ASP A 33 -0.631 -4.405 1.915 1.00 0.00 O ATOM 484 CB ASP A 33 0.491 -6.840 0.557 1.00 0.00 C ATOM 485 CG ASP A 33 -0.709 -7.575 1.130 1.00 0.00 C ATOM 486 OD1 ASP A 33 -1.476 -8.179 0.349 1.00 0.00 O ATOM 487 OD2 ASP A 33 -0.896 -7.554 2.364 1.00 0.00 O ATOM 0 H ASP A 33 2.111 -4.979 0.287 1.00 0.00 H new ATOM 0 HA ASP A 33 -0.328 -5.702 -1.058 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.976 -7.473 -0.186 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.217 -6.667 1.351 1.00 0.00 H new ATOM 492 N CYS A 34 -2.036 -4.500 0.169 1.00 0.00 N ATOM 493 CA CYS A 34 -3.074 -3.711 0.801 1.00 0.00 C ATOM 494 C CYS A 34 -4.235 -4.577 1.245 1.00 0.00 C ATOM 495 O CYS A 34 -4.409 -5.697 0.771 1.00 0.00 O ATOM 496 CB CYS A 34 -3.596 -2.660 -0.172 1.00 0.00 C ATOM 497 SG CYS A 34 -2.513 -1.223 -0.403 1.00 0.00 S ATOM 0 H CYS A 34 -2.274 -4.831 -0.766 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.634 -3.233 1.676 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.759 -3.133 -1.141 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.567 -2.311 0.180 1.00 0.00 H new ATOM 502 N THR A 35 -5.028 -4.050 2.159 1.00 0.00 N ATOM 503 CA THR A 35 -6.284 -4.663 2.502 1.00 0.00 C ATOM 504 C THR A 35 -7.403 -3.746 2.033 1.00 0.00 C ATOM 505 O THR A 35 -7.416 -2.551 2.352 1.00 0.00 O ATOM 506 CB THR A 35 -6.410 -4.917 4.014 1.00 0.00 C ATOM 507 OG1 THR A 35 -5.295 -5.693 4.479 1.00 0.00 O ATOM 508 CG2 THR A 35 -7.711 -5.646 4.323 1.00 0.00 C ATOM 0 H THR A 35 -4.818 -3.196 2.675 1.00 0.00 H new ATOM 0 HA THR A 35 -6.346 -5.634 2.012 1.00 0.00 H new ATOM 0 HB THR A 35 -6.415 -3.956 4.528 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.383 -5.848 5.443 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.785 -5.818 5.397 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.555 -5.040 3.994 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.725 -6.602 3.800 1.00 0.00 H new ATOM 516 N PRO A 36 -8.332 -4.280 1.238 1.00 0.00 N ATOM 517 CA PRO A 36 -9.409 -3.496 0.651 1.00 0.00 C ATOM 518 C PRO A 36 -10.537 -3.254 1.647 1.00 0.00 C ATOM 519 O PRO A 36 -10.334 -3.349 2.859 1.00 0.00 O ATOM 520 CB PRO A 36 -9.866 -4.386 -0.501 1.00 0.00 C ATOM 521 CG PRO A 36 -9.650 -5.769 -0.003 1.00 0.00 C ATOM 522 CD PRO A 36 -8.420 -5.705 0.861 1.00 0.00 C ATOM 0 HA PRO A 36 -9.099 -2.499 0.339 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.913 -4.211 -0.748 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.289 -4.194 -1.405 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.511 -6.118 0.567 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.511 -6.465 -0.830 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.512 -6.346 1.738 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -7.532 -6.032 0.319 1.00 0.00 H new ATOM 530 N LYS A 37 -11.710 -2.931 1.141 1.00 0.00 N ATOM 531 CA LYS A 37 -12.860 -2.700 2.000 1.00 0.00 C ATOM 532 C LYS A 37 -13.595 -4.011 2.241 1.00 0.00 C ATOM 533 O LYS A 37 -14.569 -4.294 1.515 1.00 0.00 O ATOM 534 CB LYS A 37 -13.819 -1.669 1.397 1.00 0.00 C ATOM 535 CG LYS A 37 -13.258 -0.257 1.305 1.00 0.00 C ATOM 536 CD LYS A 37 -12.616 0.021 -0.044 1.00 0.00 C ATOM 537 CE LYS A 37 -12.158 1.468 -0.142 1.00 0.00 C ATOM 538 NZ LYS A 37 -11.732 1.835 -1.518 1.00 0.00 N ATOM 539 OXT LYS A 37 -13.185 -4.770 3.145 1.00 0.00 O ATOM 0 H LYS A 37 -11.895 -2.822 0.144 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.496 -2.302 2.947 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -14.103 -1.998 0.398 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -14.729 -1.646 1.996 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -14.059 0.462 1.479 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.520 -0.109 2.094 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.765 -0.644 -0.190 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -13.328 -0.193 -0.841 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -12.969 2.125 0.172 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.330 1.632 0.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.319 2.789 -1.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.023 1.153 -1.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.556 1.820 -2.152 1.00 0.00 H new