USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 259 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 10 SER OG : rot 180:sc= 0.0174 USER MOD Set 1.2: A 27 LYS NZ :NH3+ -131:sc= -0.25 (180deg=-2.83!) USER MOD Single : A 1 VAL N :NH3+ -113:sc= -0.714 (180deg=-1.93!) USER MOD Single : A 5 GLN : amide:sc= 0.125 X(o=0.12,f=-0.059) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -145:sc= -3.35! (180deg=-5.54!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 78:sc= 1.48 USER MOD Single : A 29 THR OG1 : rot -170:sc= -0.127 USER MOD Single : A 30 ASN : amide:sc= -0.346 K(o=-0.35,f=0.92) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 3.189 -7.126 5.801 1.00 1.00 N ATOM 2 CA VAL A 1 3.423 -6.655 7.199 1.00 1.00 C ATOM 3 C VAL A 1 3.748 -5.160 7.218 1.00 1.00 C ATOM 4 O VAL A 1 3.887 -4.525 6.189 1.00 1.00 O ATOM 5 CB VAL A 1 4.608 -7.435 7.848 1.00 1.00 C ATOM 6 CG1 VAL A 1 4.310 -8.950 7.843 1.00 1.00 C ATOM 7 CG2 VAL A 1 5.936 -7.158 7.101 1.00 1.00 C ATOM 0 H1 VAL A 1 2.192 -7.400 5.689 1.00 1.00 H new ATOM 0 H2 VAL A 1 3.414 -6.360 5.134 1.00 1.00 H new ATOM 0 H3 VAL A 1 3.797 -7.946 5.605 1.00 1.00 H new ATOM 0 HA VAL A 1 2.510 -6.836 7.767 1.00 1.00 H new ATOM 0 HB VAL A 1 4.716 -7.090 8.876 1.00 1.00 H new ATOM 0 HG11 VAL A 1 5.143 -9.486 8.298 1.00 1.00 H new ATOM 0 HG12 VAL A 1 3.400 -9.144 8.411 1.00 1.00 H new ATOM 0 HG13 VAL A 1 4.176 -9.291 6.816 1.00 1.00 H new ATOM 0 HG21 VAL A 1 6.744 -7.715 7.576 1.00 1.00 H new ATOM 0 HG22 VAL A 1 5.841 -7.472 6.061 1.00 1.00 H new ATOM 0 HG23 VAL A 1 6.159 -6.092 7.139 1.00 1.00 H new ATOM 19 N VAL A 2 3.846 -4.654 8.417 1.00 1.00 N ATOM 20 CA VAL A 2 4.163 -3.213 8.634 1.00 1.00 C ATOM 21 C VAL A 2 5.623 -2.918 8.267 1.00 1.00 C ATOM 22 O VAL A 2 6.528 -3.485 8.849 1.00 1.00 O ATOM 23 CB VAL A 2 3.848 -2.896 10.134 1.00 1.00 C ATOM 24 CG1 VAL A 2 4.605 -3.833 11.114 1.00 1.00 C ATOM 25 CG2 VAL A 2 4.177 -1.426 10.493 1.00 1.00 C ATOM 0 H VAL A 2 3.717 -5.191 9.274 1.00 1.00 H new ATOM 0 HA VAL A 2 3.560 -2.572 7.991 1.00 1.00 H new ATOM 0 HB VAL A 2 2.777 -3.066 10.247 1.00 1.00 H new ATOM 0 HG11 VAL A 2 4.350 -3.569 12.140 1.00 1.00 H new ATOM 0 HG12 VAL A 2 4.318 -4.867 10.923 1.00 1.00 H new ATOM 0 HG13 VAL A 2 5.679 -3.722 10.967 1.00 1.00 H new ATOM 0 HG21 VAL A 2 3.944 -1.247 11.543 1.00 1.00 H new ATOM 0 HG22 VAL A 2 5.236 -1.237 10.319 1.00 1.00 H new ATOM 0 HG23 VAL A 2 3.582 -0.758 9.870 1.00 1.00 H new ATOM 35 N ILE A 3 5.809 -2.046 7.303 1.00 1.00 N ATOM 36 CA ILE A 3 7.206 -1.695 6.878 1.00 1.00 C ATOM 37 C ILE A 3 7.443 -0.187 6.812 1.00 1.00 C ATOM 38 O ILE A 3 6.531 0.605 6.706 1.00 1.00 O ATOM 39 CB ILE A 3 7.529 -2.326 5.471 1.00 1.00 C ATOM 40 CG1 ILE A 3 6.772 -1.649 4.293 1.00 1.00 C ATOM 41 CG2 ILE A 3 7.081 -3.783 5.520 1.00 1.00 C ATOM 42 CD1 ILE A 3 7.319 -2.144 2.936 1.00 1.00 C ATOM 0 H ILE A 3 5.065 -1.566 6.797 1.00 1.00 H new ATOM 0 HA ILE A 3 7.870 -2.106 7.639 1.00 1.00 H new ATOM 0 HB ILE A 3 8.596 -2.197 5.289 1.00 1.00 H new ATOM 0 HG12 ILE A 3 5.707 -1.870 4.364 1.00 1.00 H new ATOM 0 HG13 ILE A 3 6.878 -0.566 4.360 1.00 1.00 H new ATOM 0 HG21 ILE A 3 7.287 -4.259 4.562 1.00 1.00 H new ATOM 0 HG22 ILE A 3 7.624 -4.304 6.309 1.00 1.00 H new ATOM 0 HG23 ILE A 3 6.011 -3.828 5.725 1.00 1.00 H new ATOM 0 HD11 ILE A 3 6.776 -1.658 2.126 1.00 1.00 H new ATOM 0 HD12 ILE A 3 8.379 -1.900 2.860 1.00 1.00 H new ATOM 0 HD13 ILE A 3 7.189 -3.224 2.863 1.00 1.00 H new ATOM 54 N GLY A 4 8.709 0.114 6.873 1.00 1.00 N ATOM 55 CA GLY A 4 9.191 1.522 6.827 1.00 1.00 C ATOM 56 C GLY A 4 8.697 2.281 5.598 1.00 1.00 C ATOM 57 O GLY A 4 8.355 3.440 5.722 1.00 1.00 O ATOM 0 H GLY A 4 9.452 -0.580 6.955 1.00 1.00 H new ATOM 0 HA2 GLY A 4 8.861 2.043 7.726 1.00 1.00 H new ATOM 0 HA3 GLY A 4 10.281 1.528 6.837 1.00 1.00 H new ATOM 61 N GLN A 5 8.680 1.593 4.473 1.00 1.00 N ATOM 62 CA GLN A 5 8.232 2.170 3.158 1.00 1.00 C ATOM 63 C GLN A 5 7.486 3.508 3.239 1.00 1.00 C ATOM 64 O GLN A 5 6.273 3.531 3.335 1.00 1.00 O ATOM 65 CB GLN A 5 7.341 1.123 2.429 1.00 1.00 C ATOM 66 CG GLN A 5 6.808 1.640 1.066 1.00 1.00 C ATOM 67 CD GLN A 5 7.946 2.149 0.176 1.00 1.00 C ATOM 68 OE1 GLN A 5 8.844 1.418 -0.186 1.00 1.00 O ATOM 69 NE2 GLN A 5 7.940 3.402 -0.181 1.00 1.00 N ATOM 0 H GLN A 5 8.970 0.617 4.413 1.00 1.00 H new ATOM 0 HA GLN A 5 9.146 2.391 2.607 1.00 1.00 H new ATOM 0 HB2 GLN A 5 7.916 0.211 2.268 1.00 1.00 H new ATOM 0 HB3 GLN A 5 6.498 0.860 3.068 1.00 1.00 H new ATOM 0 HG2 GLN A 5 6.275 0.838 0.555 1.00 1.00 H new ATOM 0 HG3 GLN A 5 6.090 2.443 1.235 1.00 1.00 H new ATOM 0 HE21 GLN A 5 7.184 4.016 0.124 1.00 1.00 H new ATOM 0 HE22 GLN A 5 8.691 3.769 -0.766 1.00 1.00 H new ATOM 78 N ARG A 6 8.255 4.573 3.221 1.00 1.00 N ATOM 79 CA ARG A 6 7.676 5.953 3.288 1.00 1.00 C ATOM 80 C ARG A 6 6.423 6.025 2.424 1.00 1.00 C ATOM 81 O ARG A 6 6.464 5.721 1.248 1.00 1.00 O ATOM 82 CB ARG A 6 8.719 6.965 2.791 1.00 1.00 C ATOM 83 CG ARG A 6 9.813 7.074 3.863 1.00 1.00 C ATOM 84 CD ARG A 6 10.903 8.050 3.396 1.00 1.00 C ATOM 85 NE ARG A 6 11.939 8.128 4.467 1.00 1.00 N ATOM 86 CZ ARG A 6 13.172 7.782 4.209 1.00 1.00 C ATOM 87 NH1 ARG A 6 13.496 6.519 4.274 1.00 1.00 N ATOM 88 NH2 ARG A 6 14.037 8.706 3.897 1.00 1.00 N ATOM 0 H ARG A 6 9.273 4.543 3.162 1.00 1.00 H new ATOM 0 HA ARG A 6 7.408 6.190 4.318 1.00 1.00 H new ATOM 0 HB2 ARG A 6 9.145 6.640 1.842 1.00 1.00 H new ATOM 0 HB3 ARG A 6 8.256 7.936 2.617 1.00 1.00 H new ATOM 0 HG2 ARG A 6 9.381 7.419 4.803 1.00 1.00 H new ATOM 0 HG3 ARG A 6 10.248 6.093 4.053 1.00 1.00 H new ATOM 0 HD2 ARG A 6 11.346 7.708 2.461 1.00 1.00 H new ATOM 0 HD3 ARG A 6 10.477 9.035 3.205 1.00 1.00 H new ATOM 0 HE ARG A 6 11.685 8.451 5.400 1.00 1.00 H new ATOM 0 HH11 ARG A 6 12.792 5.824 4.522 1.00 1.00 H new ATOM 0 HH12 ARG A 6 14.453 6.227 4.076 1.00 1.00 H new ATOM 0 HH21 ARG A 6 13.747 9.683 3.857 1.00 1.00 H new ATOM 0 HH22 ARG A 6 15.003 8.452 3.693 1.00 1.00 H new ATOM 102 N CYS A 7 5.353 6.425 3.044 1.00 1.00 N ATOM 103 CA CYS A 7 4.067 6.525 2.309 1.00 1.00 C ATOM 104 C CYS A 7 3.714 7.906 1.750 1.00 1.00 C ATOM 105 O CYS A 7 4.193 8.929 2.199 1.00 1.00 O ATOM 106 CB CYS A 7 2.941 6.068 3.237 1.00 1.00 C ATOM 107 SG CYS A 7 1.273 6.506 2.695 1.00 1.00 S ATOM 0 H CYS A 7 5.313 6.687 4.029 1.00 1.00 H new ATOM 0 HA CYS A 7 4.187 5.888 1.433 1.00 1.00 H new ATOM 0 HB2 CYS A 7 2.998 4.985 3.346 1.00 1.00 H new ATOM 0 HB3 CYS A 7 3.109 6.497 4.225 1.00 1.00 H new ATOM 112 N TYR A 8 2.858 7.827 0.763 1.00 1.00 N ATOM 113 CA TYR A 8 2.330 9.011 0.028 1.00 1.00 C ATOM 114 C TYR A 8 0.815 8.925 0.213 1.00 1.00 C ATOM 115 O TYR A 8 0.191 9.791 0.793 1.00 1.00 O ATOM 116 CB TYR A 8 2.730 8.864 -1.437 1.00 1.00 C ATOM 117 CG TYR A 8 2.535 10.168 -2.234 1.00 1.00 C ATOM 118 CD1 TYR A 8 3.082 11.360 -1.799 1.00 1.00 C ATOM 119 CD2 TYR A 8 1.805 10.162 -3.410 1.00 1.00 C ATOM 120 CE1 TYR A 8 2.902 12.522 -2.522 1.00 1.00 C ATOM 121 CE2 TYR A 8 1.626 11.323 -4.132 1.00 1.00 C ATOM 122 CZ TYR A 8 2.172 12.511 -3.693 1.00 1.00 C ATOM 123 OH TYR A 8 1.990 13.670 -4.418 1.00 1.00 O ATOM 0 H TYR A 8 2.487 6.940 0.422 1.00 1.00 H new ATOM 0 HA TYR A 8 2.710 9.971 0.379 1.00 1.00 H new ATOM 0 HB2 TYR A 8 3.775 8.558 -1.496 1.00 1.00 H new ATOM 0 HB3 TYR A 8 2.139 8.070 -1.894 1.00 1.00 H new ATOM 0 HD1 TYR A 8 3.656 11.383 -0.884 1.00 1.00 H new ATOM 0 HD2 TYR A 8 1.371 9.239 -3.766 1.00 1.00 H new ATOM 0 HE1 TYR A 8 3.335 13.446 -2.169 1.00 1.00 H new ATOM 0 HE2 TYR A 8 1.054 11.302 -5.048 1.00 1.00 H new ATOM 0 HH TYR A 8 1.452 13.477 -5.214 1.00 1.00 H new ATOM 133 N ARG A 9 0.298 7.841 -0.305 1.00 1.00 N ATOM 134 CA ARG A 9 -1.161 7.541 -0.240 1.00 1.00 C ATOM 135 C ARG A 9 -1.394 6.210 0.481 1.00 1.00 C ATOM 136 O ARG A 9 -0.463 5.462 0.714 1.00 1.00 O ATOM 137 CB ARG A 9 -1.725 7.420 -1.657 1.00 1.00 C ATOM 138 CG ARG A 9 -1.325 8.627 -2.531 1.00 1.00 C ATOM 139 CD ARG A 9 -1.986 9.921 -2.017 1.00 1.00 C ATOM 140 NE ARG A 9 -1.450 11.062 -2.820 1.00 1.00 N ATOM 141 CZ ARG A 9 -0.845 12.060 -2.233 1.00 1.00 C ATOM 142 NH1 ARG A 9 0.076 11.818 -1.346 1.00 1.00 N ATOM 143 NH2 ARG A 9 -1.189 13.278 -2.552 1.00 1.00 N ATOM 0 H ARG A 9 0.847 7.129 -0.786 1.00 1.00 H new ATOM 0 HA ARG A 9 -1.656 8.349 0.300 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -1.362 6.501 -2.117 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -2.812 7.346 -1.612 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -0.241 8.741 -2.527 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -1.622 8.447 -3.564 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -3.070 9.861 -2.116 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -1.770 10.065 -0.958 1.00 1.00 H new ATOM 0 HE ARG A 9 -1.557 11.061 -3.834 1.00 1.00 H new ATOM 0 HH11 ARG A 9 0.320 10.855 -1.114 1.00 1.00 H new ATOM 0 HH12 ARG A 9 0.554 12.591 -0.883 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -1.918 13.436 -3.248 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -0.729 14.071 -2.105 1.00 1.00 H new ATOM 157 N SER A 10 -2.639 5.981 0.803 1.00 1.00 N ATOM 158 CA SER A 10 -3.073 4.735 1.519 1.00 1.00 C ATOM 159 C SER A 10 -2.245 3.480 1.182 1.00 1.00 C ATOM 160 O SER A 10 -1.659 2.906 2.078 1.00 1.00 O ATOM 161 CB SER A 10 -4.553 4.445 1.203 1.00 1.00 C ATOM 162 OG SER A 10 -5.259 5.497 1.843 1.00 1.00 O ATOM 0 H SER A 10 -3.402 6.625 0.594 1.00 1.00 H new ATOM 0 HA SER A 10 -2.915 4.938 2.578 1.00 1.00 H new ATOM 0 HB2 SER A 10 -4.737 4.438 0.129 1.00 1.00 H new ATOM 0 HB3 SER A 10 -4.858 3.471 1.585 1.00 1.00 H new ATOM 0 HG SER A 10 -6.220 5.387 1.688 1.00 1.00 H new ATOM 168 N PRO A 11 -2.208 3.079 -0.067 1.00 1.00 N ATOM 169 CA PRO A 11 -1.411 1.900 -0.485 1.00 1.00 C ATOM 170 C PRO A 11 0.079 2.090 -0.213 1.00 1.00 C ATOM 171 O PRO A 11 0.531 1.735 0.852 1.00 1.00 O ATOM 172 CB PRO A 11 -1.761 1.735 -1.973 1.00 1.00 C ATOM 173 CG PRO A 11 -2.060 3.187 -2.413 1.00 1.00 C ATOM 174 CD PRO A 11 -2.896 3.691 -1.244 1.00 1.00 C ATOM 0 HA PRO A 11 -1.646 0.997 0.079 1.00 1.00 H new ATOM 0 HB2 PRO A 11 -0.935 1.302 -2.538 1.00 1.00 H new ATOM 0 HB3 PRO A 11 -2.622 1.082 -2.117 1.00 1.00 H new ATOM 0 HG2 PRO A 11 -1.149 3.771 -2.548 1.00 1.00 H new ATOM 0 HG3 PRO A 11 -2.606 3.226 -3.355 1.00 1.00 H new ATOM 0 HD2 PRO A 11 -2.903 4.780 -1.189 1.00 1.00 H new ATOM 0 HD3 PRO A 11 -3.935 3.369 -1.319 1.00 1.00 H new ATOM 182 N ASP A 12 0.778 2.648 -1.175 1.00 1.00 N ATOM 183 CA ASP A 12 2.260 2.919 -1.118 1.00 1.00 C ATOM 184 C ASP A 12 2.936 1.773 -0.351 1.00 1.00 C ATOM 185 O ASP A 12 3.874 1.919 0.399 1.00 1.00 O ATOM 186 CB ASP A 12 2.468 4.277 -0.411 1.00 1.00 C ATOM 187 CG ASP A 12 3.850 4.876 -0.757 1.00 1.00 C ATOM 188 OD1 ASP A 12 4.850 4.239 -0.454 1.00 1.00 O ATOM 189 OD2 ASP A 12 3.835 5.959 -1.316 1.00 1.00 O ATOM 0 H ASP A 12 0.354 2.946 -2.054 1.00 1.00 H new ATOM 0 HA ASP A 12 2.702 2.970 -2.113 1.00 1.00 H new ATOM 0 HB2 ASP A 12 1.682 4.971 -0.710 1.00 1.00 H new ATOM 0 HB3 ASP A 12 2.384 4.146 0.668 1.00 1.00 H new ATOM 194 N CYS A 13 2.361 0.629 -0.611 1.00 1.00 N ATOM 195 CA CYS A 13 2.802 -0.647 -0.001 1.00 1.00 C ATOM 196 C CYS A 13 2.126 -1.866 -0.643 1.00 1.00 C ATOM 197 O CYS A 13 2.686 -2.940 -0.591 1.00 1.00 O ATOM 198 CB CYS A 13 2.468 -0.639 1.462 1.00 1.00 C ATOM 199 SG CYS A 13 3.254 -1.939 2.442 1.00 1.00 S ATOM 0 H CYS A 13 1.571 0.530 -1.249 1.00 1.00 H new ATOM 0 HA CYS A 13 3.877 -0.728 -0.163 1.00 1.00 H new ATOM 0 HB2 CYS A 13 2.752 0.328 1.877 1.00 1.00 H new ATOM 0 HB3 CYS A 13 1.387 -0.728 1.571 1.00 1.00 H new ATOM 204 N TYR A 14 0.955 -1.673 -1.215 1.00 1.00 N ATOM 205 CA TYR A 14 0.191 -2.780 -1.877 1.00 1.00 C ATOM 206 C TYR A 14 1.114 -3.727 -2.627 1.00 1.00 C ATOM 207 O TYR A 14 1.153 -4.901 -2.327 1.00 1.00 O ATOM 208 CB TYR A 14 -0.816 -2.160 -2.864 1.00 1.00 C ATOM 209 CG TYR A 14 -2.156 -1.698 -2.230 1.00 1.00 C ATOM 210 CD1 TYR A 14 -2.399 -1.683 -0.867 1.00 1.00 C ATOM 211 CD2 TYR A 14 -3.162 -1.289 -3.086 1.00 1.00 C ATOM 212 CE1 TYR A 14 -3.625 -1.266 -0.385 1.00 1.00 C ATOM 213 CE2 TYR A 14 -4.383 -0.875 -2.599 1.00 1.00 C ATOM 214 CZ TYR A 14 -4.623 -0.860 -1.246 1.00 1.00 C ATOM 215 OH TYR A 14 -5.846 -0.447 -0.755 1.00 1.00 O ATOM 0 H TYR A 14 0.487 -0.767 -1.249 1.00 1.00 H new ATOM 0 HA TYR A 14 -0.323 -3.356 -1.108 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -0.347 -1.304 -3.349 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -1.033 -2.889 -3.645 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -1.628 -1.998 -0.179 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -2.988 -1.294 -4.152 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -3.804 -1.258 0.680 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -5.156 -0.560 -3.285 1.00 1.00 H new ATOM 0 HH TYR A 14 -6.430 -0.195 -1.501 1.00 1.00 H new ATOM 225 N SER A 15 1.823 -3.174 -3.569 1.00 1.00 N ATOM 226 CA SER A 15 2.779 -3.976 -4.393 1.00 1.00 C ATOM 227 C SER A 15 3.756 -4.807 -3.531 1.00 1.00 C ATOM 228 O SER A 15 3.991 -5.963 -3.812 1.00 1.00 O ATOM 229 CB SER A 15 3.562 -3.010 -5.299 1.00 1.00 C ATOM 230 OG SER A 15 4.382 -3.857 -6.090 1.00 1.00 O ATOM 0 H SER A 15 1.782 -2.184 -3.810 1.00 1.00 H new ATOM 0 HA SER A 15 2.207 -4.690 -4.986 1.00 1.00 H new ATOM 0 HB2 SER A 15 2.892 -2.414 -5.918 1.00 1.00 H new ATOM 0 HB3 SER A 15 4.160 -2.312 -4.713 1.00 1.00 H new ATOM 0 HG SER A 15 4.919 -3.313 -6.703 1.00 1.00 H new ATOM 236 N ALA A 16 4.285 -4.179 -2.512 1.00 1.00 N ATOM 237 CA ALA A 16 5.252 -4.858 -1.591 1.00 1.00 C ATOM 238 C ALA A 16 4.617 -6.008 -0.793 1.00 1.00 C ATOM 239 O ALA A 16 5.159 -7.093 -0.703 1.00 1.00 O ATOM 240 CB ALA A 16 5.824 -3.811 -0.619 1.00 1.00 C ATOM 0 H ALA A 16 4.085 -3.208 -2.274 1.00 1.00 H new ATOM 0 HA ALA A 16 6.038 -5.299 -2.204 1.00 1.00 H new ATOM 0 HB1 ALA A 16 6.530 -4.291 0.058 1.00 1.00 H new ATOM 0 HB2 ALA A 16 6.335 -3.031 -1.184 1.00 1.00 H new ATOM 0 HB3 ALA A 16 5.012 -3.368 -0.042 1.00 1.00 H new ATOM 246 N CYS A 17 3.469 -5.730 -0.240 1.00 1.00 N ATOM 247 CA CYS A 17 2.752 -6.763 0.558 1.00 1.00 C ATOM 248 C CYS A 17 2.284 -7.842 -0.423 1.00 1.00 C ATOM 249 O CYS A 17 2.195 -8.999 -0.067 1.00 1.00 O ATOM 250 CB CYS A 17 1.550 -6.109 1.283 1.00 1.00 C ATOM 251 SG CYS A 17 1.032 -6.870 2.846 1.00 1.00 S ATOM 0 H CYS A 17 2.995 -4.829 -0.307 1.00 1.00 H new ATOM 0 HA CYS A 17 3.396 -7.205 1.318 1.00 1.00 H new ATOM 0 HB2 CYS A 17 1.796 -5.065 1.478 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.698 -6.114 0.603 1.00 1.00 H new ATOM 256 N LYS A 18 2.000 -7.433 -1.637 1.00 1.00 N ATOM 257 CA LYS A 18 1.543 -8.390 -2.676 1.00 1.00 C ATOM 258 C LYS A 18 2.674 -9.372 -2.950 1.00 1.00 C ATOM 259 O LYS A 18 2.471 -10.568 -2.939 1.00 1.00 O ATOM 260 CB LYS A 18 1.209 -7.658 -3.979 1.00 1.00 C ATOM 261 CG LYS A 18 0.416 -8.619 -4.903 1.00 1.00 C ATOM 262 CD LYS A 18 0.026 -7.960 -6.255 1.00 1.00 C ATOM 263 CE LYS A 18 1.261 -7.672 -7.139 1.00 1.00 C ATOM 264 NZ LYS A 18 2.033 -6.509 -6.620 1.00 1.00 N ATOM 0 H LYS A 18 2.068 -6.464 -1.949 1.00 1.00 H new ATOM 0 HA LYS A 18 0.649 -8.903 -2.321 1.00 1.00 H new ATOM 0 HB2 LYS A 18 0.621 -6.765 -3.770 1.00 1.00 H new ATOM 0 HB3 LYS A 18 2.124 -7.329 -4.472 1.00 1.00 H new ATOM 0 HG2 LYS A 18 1.015 -9.509 -5.096 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -0.487 -8.948 -4.389 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -0.659 -8.615 -6.793 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -0.507 -7.029 -6.063 1.00 1.00 H new ATOM 0 HE2 LYS A 18 1.902 -8.553 -7.171 1.00 1.00 H new ATOM 0 HE3 LYS A 18 0.941 -7.473 -8.162 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 2.432 -5.973 -7.417 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 1.403 -5.892 -6.069 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 2.805 -6.848 -6.011 1.00 1.00 H new ATOM 278 N LYS A 19 3.846 -8.843 -3.189 1.00 1.00 N ATOM 279 CA LYS A 19 4.991 -9.767 -3.466 1.00 1.00 C ATOM 280 C LYS A 19 5.374 -10.511 -2.176 1.00 1.00 C ATOM 281 O LYS A 19 5.907 -11.603 -2.245 1.00 1.00 O ATOM 282 CB LYS A 19 6.211 -8.963 -4.012 1.00 1.00 C ATOM 283 CG LYS A 19 6.682 -7.877 -3.035 1.00 1.00 C ATOM 284 CD LYS A 19 7.883 -7.088 -3.607 1.00 1.00 C ATOM 285 CE LYS A 19 9.122 -7.994 -3.756 1.00 1.00 C ATOM 286 NZ LYS A 19 10.275 -7.193 -4.256 1.00 1.00 N ATOM 0 H LYS A 19 4.059 -7.846 -3.205 1.00 1.00 H new ATOM 0 HA LYS A 19 4.692 -10.494 -4.221 1.00 1.00 H new ATOM 0 HB2 LYS A 19 7.034 -9.649 -4.213 1.00 1.00 H new ATOM 0 HB3 LYS A 19 5.942 -8.501 -4.962 1.00 1.00 H new ATOM 0 HG2 LYS A 19 5.860 -7.192 -2.826 1.00 1.00 H new ATOM 0 HG3 LYS A 19 6.964 -8.335 -2.087 1.00 1.00 H new ATOM 0 HD2 LYS A 19 7.617 -6.668 -4.577 1.00 1.00 H new ATOM 0 HD3 LYS A 19 8.118 -6.250 -2.950 1.00 1.00 H new ATOM 0 HE2 LYS A 19 9.371 -8.447 -2.796 1.00 1.00 H new ATOM 0 HE3 LYS A 19 8.907 -8.809 -4.447 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 11.108 -7.808 -4.355 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 10.037 -6.781 -5.181 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 10.486 -6.430 -3.582 1.00 1.00 H new ATOM 300 N LEU A 20 5.096 -9.910 -1.041 1.00 1.00 N ATOM 301 CA LEU A 20 5.430 -10.573 0.256 1.00 1.00 C ATOM 302 C LEU A 20 4.589 -11.862 0.428 1.00 1.00 C ATOM 303 O LEU A 20 5.143 -12.937 0.559 1.00 1.00 O ATOM 304 CB LEU A 20 5.133 -9.580 1.410 1.00 1.00 C ATOM 305 CG LEU A 20 6.037 -9.836 2.648 1.00 1.00 C ATOM 306 CD1 LEU A 20 5.744 -8.750 3.700 1.00 1.00 C ATOM 307 CD2 LEU A 20 5.785 -11.214 3.294 1.00 1.00 C ATOM 0 H LEU A 20 4.655 -8.994 -0.960 1.00 1.00 H new ATOM 0 HA LEU A 20 6.484 -10.850 0.270 1.00 1.00 H new ATOM 0 HB2 LEU A 20 5.282 -8.560 1.057 1.00 1.00 H new ATOM 0 HB3 LEU A 20 4.086 -9.666 1.702 1.00 1.00 H new ATOM 0 HG LEU A 20 7.073 -9.810 2.310 1.00 1.00 H new ATOM 0 HD11 LEU A 20 6.370 -8.914 4.577 1.00 1.00 H new ATOM 0 HD12 LEU A 20 5.960 -7.768 3.279 1.00 1.00 H new ATOM 0 HD13 LEU A 20 4.694 -8.798 3.990 1.00 1.00 H new ATOM 0 HD21 LEU A 20 6.444 -11.339 4.154 1.00 1.00 H new ATOM 0 HD22 LEU A 20 4.747 -11.279 3.620 1.00 1.00 H new ATOM 0 HD23 LEU A 20 5.986 -12.000 2.566 1.00 1.00 H new ATOM 319 N VAL A 21 3.287 -11.716 0.420 1.00 1.00 N ATOM 320 CA VAL A 21 2.343 -12.856 0.579 1.00 1.00 C ATOM 321 C VAL A 21 1.580 -13.224 -0.702 1.00 1.00 C ATOM 322 O VAL A 21 1.438 -14.393 -1.005 1.00 1.00 O ATOM 323 CB VAL A 21 1.341 -12.499 1.696 1.00 1.00 C ATOM 324 CG1 VAL A 21 1.988 -12.710 3.077 1.00 1.00 C ATOM 325 CG2 VAL A 21 0.848 -11.033 1.615 1.00 1.00 C ATOM 0 H VAL A 21 2.826 -10.813 0.305 1.00 1.00 H new ATOM 0 HA VAL A 21 2.937 -13.735 0.830 1.00 1.00 H new ATOM 0 HB VAL A 21 0.484 -13.158 1.559 1.00 1.00 H new ATOM 0 HG11 VAL A 21 1.271 -12.455 3.857 1.00 1.00 H new ATOM 0 HG12 VAL A 21 2.285 -13.753 3.184 1.00 1.00 H new ATOM 0 HG13 VAL A 21 2.867 -12.072 3.169 1.00 1.00 H new ATOM 0 HG21 VAL A 21 0.146 -10.840 2.426 1.00 1.00 H new ATOM 0 HG22 VAL A 21 1.699 -10.358 1.703 1.00 1.00 H new ATOM 0 HG23 VAL A 21 0.352 -10.868 0.658 1.00 1.00 H new ATOM 335 N GLY A 22 1.116 -12.229 -1.415 1.00 1.00 N ATOM 336 CA GLY A 22 0.356 -12.448 -2.679 1.00 1.00 C ATOM 337 C GLY A 22 -0.905 -11.596 -2.764 1.00 1.00 C ATOM 338 O GLY A 22 -1.719 -11.814 -3.642 1.00 1.00 O ATOM 0 H GLY A 22 1.237 -11.248 -1.164 1.00 1.00 H new ATOM 0 HA2 GLY A 22 1.000 -12.222 -3.529 1.00 1.00 H new ATOM 0 HA3 GLY A 22 0.084 -13.501 -2.756 1.00 1.00 H new ATOM 342 N LYS A 23 -1.041 -10.653 -1.863 1.00 1.00 N ATOM 343 CA LYS A 23 -2.244 -9.755 -1.852 1.00 1.00 C ATOM 344 C LYS A 23 -1.815 -8.285 -1.780 1.00 1.00 C ATOM 345 O LYS A 23 -1.020 -7.924 -0.933 1.00 1.00 O ATOM 346 CB LYS A 23 -3.119 -10.075 -0.629 1.00 1.00 C ATOM 347 CG LYS A 23 -3.603 -11.552 -0.631 1.00 1.00 C ATOM 348 CD LYS A 23 -4.548 -11.870 -1.821 1.00 1.00 C ATOM 349 CE LYS A 23 -5.848 -11.045 -1.728 1.00 1.00 C ATOM 350 NZ LYS A 23 -6.763 -11.416 -2.842 1.00 1.00 N ATOM 0 H LYS A 23 -0.363 -10.464 -1.125 1.00 1.00 H new ATOM 0 HA LYS A 23 -2.807 -9.923 -2.770 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.554 -9.880 0.282 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -3.983 -9.410 -0.617 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -2.738 -12.214 -0.672 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -4.121 -11.762 0.305 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -4.041 -11.652 -2.761 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.787 -12.933 -1.826 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -6.336 -11.225 -0.770 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -5.618 -9.981 -1.774 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -7.637 -10.857 -2.774 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -6.298 -11.223 -3.752 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -6.994 -12.428 -2.779 1.00 1.00 H new ATOM 364 N ALA A 24 -2.354 -7.503 -2.684 1.00 1.00 N ATOM 365 CA ALA A 24 -2.062 -6.031 -2.768 1.00 1.00 C ATOM 366 C ALA A 24 -2.736 -5.295 -1.599 1.00 1.00 C ATOM 367 O ALA A 24 -3.669 -4.535 -1.769 1.00 1.00 O ATOM 368 CB ALA A 24 -2.588 -5.517 -4.124 1.00 1.00 C ATOM 0 H ALA A 24 -3.008 -7.834 -3.393 1.00 1.00 H new ATOM 0 HA ALA A 24 -0.990 -5.847 -2.699 1.00 1.00 H new ATOM 0 HB1 ALA A 24 -2.388 -4.449 -4.211 1.00 1.00 H new ATOM 0 HB2 ALA A 24 -2.086 -6.047 -4.934 1.00 1.00 H new ATOM 0 HB3 ALA A 24 -3.662 -5.692 -4.187 1.00 1.00 H new ATOM 374 N THR A 25 -2.218 -5.560 -0.432 1.00 1.00 N ATOM 375 CA THR A 25 -2.698 -4.986 0.823 1.00 1.00 C ATOM 376 C THR A 25 -1.663 -4.088 1.506 1.00 1.00 C ATOM 377 O THR A 25 -0.537 -3.954 1.069 1.00 1.00 O ATOM 378 CB THR A 25 -3.060 -6.175 1.681 1.00 1.00 C ATOM 379 OG1 THR A 25 -1.982 -7.098 1.570 1.00 1.00 O ATOM 380 CG2 THR A 25 -4.300 -6.923 1.166 1.00 1.00 C ATOM 0 H THR A 25 -1.430 -6.196 -0.310 1.00 1.00 H new ATOM 0 HA THR A 25 -3.548 -4.326 0.650 1.00 1.00 H new ATOM 0 HB THR A 25 -3.256 -5.817 2.692 1.00 1.00 H new ATOM 0 HG1 THR A 25 -1.236 -6.798 2.130 1.00 1.00 H new ATOM 0 HG21 THR A 25 -4.513 -7.768 1.821 1.00 1.00 H new ATOM 0 HG22 THR A 25 -5.155 -6.247 1.156 1.00 1.00 H new ATOM 0 HG23 THR A 25 -4.112 -7.286 0.155 1.00 1.00 H new ATOM 388 N GLY A 26 -2.117 -3.504 2.581 1.00 1.00 N ATOM 389 CA GLY A 26 -1.279 -2.590 3.407 1.00 1.00 C ATOM 390 C GLY A 26 -1.846 -1.192 3.410 1.00 1.00 C ATOM 391 O GLY A 26 -2.477 -0.757 2.466 1.00 1.00 O ATOM 0 H GLY A 26 -3.067 -3.628 2.932 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -1.223 -2.966 4.429 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -0.261 -2.573 3.018 1.00 1.00 H new ATOM 395 N LYS A 27 -1.587 -0.529 4.499 1.00 1.00 N ATOM 396 CA LYS A 27 -2.072 0.856 4.660 1.00 1.00 C ATOM 397 C LYS A 27 -0.919 1.810 4.920 1.00 1.00 C ATOM 398 O LYS A 27 0.227 1.435 4.959 1.00 1.00 O ATOM 399 CB LYS A 27 -3.088 0.866 5.827 1.00 1.00 C ATOM 400 CG LYS A 27 -4.410 0.152 5.429 1.00 1.00 C ATOM 401 CD LYS A 27 -5.163 0.889 4.285 1.00 1.00 C ATOM 402 CE LYS A 27 -5.535 2.325 4.710 1.00 1.00 C ATOM 403 NZ LYS A 27 -6.316 2.991 3.631 1.00 1.00 N ATOM 0 H LYS A 27 -1.055 -0.895 5.288 1.00 1.00 H new ATOM 0 HA LYS A 27 -2.555 1.197 3.744 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -2.653 0.372 6.696 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -3.301 1.895 6.118 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -4.188 -0.868 5.116 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -5.059 0.083 6.302 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -4.538 0.919 3.393 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -6.066 0.337 4.023 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -6.119 2.301 5.630 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -4.631 2.896 4.921 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -5.912 3.930 3.439 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -6.277 2.413 2.767 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -7.306 3.096 3.933 1.00 1.00 H new ATOM 417 N CYS A 28 -1.332 3.037 5.097 1.00 1.00 N ATOM 418 CA CYS A 28 -0.416 4.178 5.367 1.00 1.00 C ATOM 419 C CYS A 28 -0.642 4.641 6.801 1.00 1.00 C ATOM 420 O CYS A 28 -1.662 5.208 7.142 1.00 1.00 O ATOM 421 CB CYS A 28 -0.750 5.263 4.406 1.00 1.00 C ATOM 422 SG CYS A 28 0.208 6.791 4.379 1.00 1.00 S ATOM 0 H CYS A 28 -2.316 3.303 5.063 1.00 1.00 H new ATOM 0 HA CYS A 28 0.630 3.896 5.247 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -0.698 4.833 3.406 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -1.790 5.539 4.581 1.00 1.00 H new ATOM 427 N THR A 29 0.343 4.358 7.578 1.00 1.00 N ATOM 428 CA THR A 29 0.326 4.722 9.035 1.00 1.00 C ATOM 429 C THR A 29 1.682 5.244 9.482 1.00 1.00 C ATOM 430 O THR A 29 2.707 4.644 9.238 1.00 1.00 O ATOM 431 CB THR A 29 -0.049 3.491 9.836 1.00 1.00 C ATOM 432 OG1 THR A 29 -1.422 3.287 9.520 1.00 1.00 O ATOM 433 CG2 THR A 29 -0.018 3.694 11.347 1.00 1.00 C ATOM 0 H THR A 29 1.189 3.877 7.273 1.00 1.00 H new ATOM 0 HA THR A 29 -0.405 5.514 9.199 1.00 1.00 H new ATOM 0 HB THR A 29 0.648 2.688 9.595 1.00 1.00 H new ATOM 0 HG1 THR A 29 -1.796 2.603 10.114 1.00 1.00 H new ATOM 0 HG21 THR A 29 -0.299 2.766 11.845 1.00 1.00 H new ATOM 0 HG22 THR A 29 0.987 3.981 11.655 1.00 1.00 H new ATOM 0 HG23 THR A 29 -0.720 4.480 11.623 1.00 1.00 H new ATOM 441 N ASN A 30 1.598 6.356 10.157 1.00 1.00 N ATOM 442 CA ASN A 30 2.793 7.081 10.700 1.00 1.00 C ATOM 443 C ASN A 30 3.814 7.263 9.553 1.00 1.00 C ATOM 444 O ASN A 30 5.010 7.133 9.715 1.00 1.00 O ATOM 445 CB ASN A 30 3.369 6.232 11.872 1.00 1.00 C ATOM 446 CG ASN A 30 4.362 7.049 12.718 1.00 1.00 C ATOM 447 OD1 ASN A 30 5.424 7.437 12.277 1.00 1.00 O ATOM 448 ND2 ASN A 30 4.045 7.330 13.951 1.00 1.00 N ATOM 0 H ASN A 30 0.712 6.815 10.366 1.00 1.00 H new ATOM 0 HA ASN A 30 2.540 8.070 11.082 1.00 1.00 H new ATOM 0 HB2 ASN A 30 2.554 5.879 12.504 1.00 1.00 H new ATOM 0 HB3 ASN A 30 3.868 5.349 11.473 1.00 1.00 H new ATOM 0 HD21 ASN A 30 4.686 7.870 14.532 1.00 1.00 H new ATOM 0 HD22 ASN A 30 3.156 7.010 14.334 1.00 1.00 H new ATOM 455 N GLY A 31 3.256 7.569 8.407 1.00 1.00 N ATOM 456 CA GLY A 31 4.036 7.792 7.158 1.00 1.00 C ATOM 457 C GLY A 31 4.859 6.568 6.727 1.00 1.00 C ATOM 458 O GLY A 31 5.792 6.689 5.961 1.00 1.00 O ATOM 0 H GLY A 31 2.249 7.677 8.287 1.00 1.00 H new ATOM 0 HA2 GLY A 31 3.351 8.062 6.354 1.00 1.00 H new ATOM 0 HA3 GLY A 31 4.707 8.639 7.303 1.00 1.00 H new ATOM 462 N ARG A 32 4.480 5.432 7.244 1.00 1.00 N ATOM 463 CA ARG A 32 5.159 4.136 6.939 1.00 1.00 C ATOM 464 C ARG A 32 4.080 3.099 6.654 1.00 1.00 C ATOM 465 O ARG A 32 2.939 3.257 7.026 1.00 1.00 O ATOM 466 CB ARG A 32 5.950 3.648 8.130 1.00 1.00 C ATOM 467 CG ARG A 32 6.950 4.716 8.595 1.00 1.00 C ATOM 468 CD ARG A 32 7.435 4.343 9.995 1.00 1.00 C ATOM 469 NE ARG A 32 8.229 3.086 9.909 1.00 1.00 N ATOM 470 CZ ARG A 32 7.807 2.000 10.500 1.00 1.00 C ATOM 471 NH1 ARG A 32 7.943 1.886 11.793 1.00 1.00 N ATOM 472 NH2 ARG A 32 7.260 1.062 9.774 1.00 1.00 N ATOM 0 H ARG A 32 3.696 5.345 7.891 1.00 1.00 H new ATOM 0 HA ARG A 32 5.831 4.280 6.093 1.00 1.00 H new ATOM 0 HB2 ARG A 32 5.271 3.399 8.946 1.00 1.00 H new ATOM 0 HB3 ARG A 32 6.483 2.734 7.869 1.00 1.00 H new ATOM 0 HG2 ARG A 32 7.792 4.774 7.905 1.00 1.00 H new ATOM 0 HG3 ARG A 32 6.478 5.699 8.606 1.00 1.00 H new ATOM 0 HD2 ARG A 32 8.044 5.146 10.410 1.00 1.00 H new ATOM 0 HD3 ARG A 32 6.586 4.208 10.665 1.00 1.00 H new ATOM 0 HE ARG A 32 9.105 3.073 9.387 1.00 1.00 H new ATOM 0 HH11 ARG A 32 8.374 2.639 12.329 1.00 1.00 H new ATOM 0 HH12 ARG A 32 7.618 1.044 12.268 1.00 1.00 H new ATOM 0 HH21 ARG A 32 7.169 1.185 8.766 1.00 1.00 H new ATOM 0 HH22 ARG A 32 6.924 0.206 10.215 1.00 1.00 H new ATOM 486 N CYS A 33 4.474 2.052 5.992 1.00 1.00 N ATOM 487 CA CYS A 33 3.489 0.982 5.672 1.00 1.00 C ATOM 488 C CYS A 33 3.060 0.132 6.860 1.00 1.00 C ATOM 489 O CYS A 33 3.884 -0.201 7.683 1.00 1.00 O ATOM 490 CB CYS A 33 4.010 -0.046 4.706 1.00 1.00 C ATOM 491 SG CYS A 33 2.846 -1.378 4.336 1.00 1.00 S ATOM 0 H CYS A 33 5.425 1.889 5.660 1.00 1.00 H new ATOM 0 HA CYS A 33 2.666 1.575 5.272 1.00 1.00 H new ATOM 0 HB2 CYS A 33 4.282 0.452 3.775 1.00 1.00 H new ATOM 0 HB3 CYS A 33 4.923 -0.480 5.113 1.00 1.00 H new ATOM 496 N ASP A 34 1.793 -0.164 6.902 1.00 1.00 N ATOM 497 CA ASP A 34 1.262 -1.024 7.995 1.00 1.00 C ATOM 498 C ASP A 34 0.352 -2.052 7.294 1.00 1.00 C ATOM 499 O ASP A 34 -0.802 -1.789 7.033 1.00 1.00 O ATOM 500 CB ASP A 34 0.490 -0.168 9.039 1.00 1.00 C ATOM 501 CG ASP A 34 -0.673 0.595 8.447 1.00 1.00 C ATOM 502 OD1 ASP A 34 -0.390 1.427 7.606 1.00 1.00 O ATOM 503 OD2 ASP A 34 -1.781 0.314 8.872 1.00 1.00 O ATOM 0 H ASP A 34 1.099 0.153 6.225 1.00 1.00 H new ATOM 0 HA ASP A 34 2.052 -1.523 8.555 1.00 1.00 H new ATOM 0 HB2 ASP A 34 0.122 -0.820 9.831 1.00 1.00 H new ATOM 0 HB3 ASP A 34 1.180 0.538 9.501 1.00 1.00 H new ATOM 508 N CYS A 35 0.930 -3.198 6.986 1.00 1.00 N ATOM 509 CA CYS A 35 0.165 -4.295 6.299 1.00 1.00 C ATOM 510 C CYS A 35 0.209 -5.582 7.160 1.00 1.00 C ATOM 511 O CYS A 35 0.347 -6.659 6.601 1.00 1.00 O ATOM 512 CB CYS A 35 0.801 -4.534 4.882 1.00 1.00 C ATOM 513 SG CYS A 35 -0.180 -5.523 3.727 1.00 1.00 S ATOM 514 OXT CYS A 35 0.089 -5.411 8.361 1.00 1.00 O ATOM 0 H CYS A 35 1.906 -3.419 7.184 1.00 1.00 H new ATOM 0 HA CYS A 35 -0.881 -4.014 6.176 1.00 1.00 H new ATOM 0 HB2 CYS A 35 0.995 -3.564 4.425 1.00 1.00 H new ATOM 0 HB3 CYS A 35 1.767 -5.021 5.017 1.00 1.00 H new TER 519 CYS A 35