USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 310 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 Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 173:sc= -1.89! USER MOD Single : A 15 MET CE :methyl -152:sc= -2.23! (180deg=-3.65!) USER MOD Single : A 23 ASN : amide:sc= -0.066 X(o=-0.066,f=0) USER MOD Single : A 25 GLN : amide:sc= -0.427 K(o=-0.43,f=-1) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 GLN : amide:sc= -0.011 K(o=-0.011,f=-1.5!) USER MOD Single : A 40 SER OG : rot 180:sc= -0.0534 USER MOD Single : A 43 TYR OH : rot -125:sc= -5.63! USER MOD Single : A 46 SER OG : rot 180:sc= -1.09 USER MOD ----------------------------------------------------------------- ATOM 63 N ALA A 5 -1.536 6.392 -12.373 1.00 0.00 N ATOM 64 CA ALA A 5 -1.026 5.253 -11.576 1.00 0.00 C ATOM 65 C ALA A 5 -1.248 5.572 -10.111 1.00 0.00 C ATOM 66 O ALA A 5 -0.369 6.027 -9.406 1.00 0.00 O ATOM 67 CB ALA A 5 0.464 5.039 -11.851 1.00 0.00 C ATOM 0 HA ALA A 5 -1.552 4.338 -11.847 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.826 4.199 -11.259 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.612 4.827 -12.910 1.00 0.00 H new ATOM 0 HB3 ALA A 5 1.017 5.939 -11.580 1.00 0.00 H new ATOM 73 N CYS A 6 -2.442 5.354 -9.667 1.00 0.00 N ATOM 74 CA CYS A 6 -2.792 5.657 -8.260 1.00 0.00 C ATOM 75 C CYS A 6 -3.651 4.522 -7.700 1.00 0.00 C ATOM 76 O CYS A 6 -3.153 3.626 -7.050 1.00 0.00 O ATOM 77 CB CYS A 6 -3.583 6.958 -8.246 1.00 0.00 C ATOM 78 SG CYS A 6 -2.445 8.355 -8.080 1.00 0.00 S ATOM 0 H CYS A 6 -3.205 4.972 -10.226 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.894 5.755 -7.649 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.162 7.054 -9.165 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.294 6.955 -7.420 1.00 0.00 H new ATOM 83 N GLY A 7 -4.929 4.525 -7.973 1.00 0.00 N ATOM 84 CA GLY A 7 -5.786 3.423 -7.471 1.00 0.00 C ATOM 85 C GLY A 7 -5.196 2.139 -8.008 1.00 0.00 C ATOM 86 O GLY A 7 -5.077 1.143 -7.320 1.00 0.00 O ATOM 0 H GLY A 7 -5.410 5.240 -8.519 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.807 3.414 -6.381 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.815 3.548 -7.808 1.00 0.00 H new ATOM 90 N ARG A 8 -4.785 2.178 -9.241 1.00 0.00 N ATOM 91 CA ARG A 8 -4.158 0.993 -9.844 1.00 0.00 C ATOM 92 C ARG A 8 -2.854 0.734 -9.102 1.00 0.00 C ATOM 93 O ARG A 8 -2.588 -0.350 -8.628 1.00 0.00 O ATOM 94 CB ARG A 8 -3.862 1.278 -11.313 1.00 0.00 C ATOM 95 CG ARG A 8 -3.632 -0.035 -12.048 1.00 0.00 C ATOM 96 CD ARG A 8 -2.318 -0.663 -11.585 1.00 0.00 C ATOM 97 NE ARG A 8 -1.932 -1.756 -12.522 1.00 0.00 N ATOM 98 CZ ARG A 8 -1.921 -1.541 -13.809 1.00 0.00 C ATOM 99 NH1 ARG A 8 -1.303 -0.498 -14.291 1.00 0.00 N ATOM 100 NH2 ARG A 8 -2.525 -2.372 -14.614 1.00 0.00 N ATOM 0 H ARG A 8 -4.861 2.989 -9.855 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.815 0.126 -9.775 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.694 1.819 -11.764 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.982 1.915 -11.401 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.459 -0.719 -11.858 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.603 0.140 -13.124 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.534 0.093 -11.549 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.427 -1.057 -10.575 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.676 -2.673 -12.157 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.828 0.149 -13.662 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.294 -0.330 -15.297 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.005 -3.189 -14.237 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.517 -2.204 -15.620 1.00 0.00 H new ATOM 114 N LYS A 9 -2.053 1.753 -8.993 1.00 0.00 N ATOM 115 CA LYS A 9 -0.755 1.632 -8.274 1.00 0.00 C ATOM 116 C LYS A 9 -0.946 0.788 -7.014 1.00 0.00 C ATOM 117 O LYS A 9 -0.137 -0.060 -6.695 1.00 0.00 O ATOM 118 CB LYS A 9 -0.283 3.028 -7.863 1.00 0.00 C ATOM 119 CG LYS A 9 0.851 3.486 -8.780 1.00 0.00 C ATOM 120 CD LYS A 9 2.153 2.802 -8.364 1.00 0.00 C ATOM 121 CE LYS A 9 2.632 3.379 -7.030 1.00 0.00 C ATOM 122 NZ LYS A 9 3.583 2.426 -6.391 1.00 0.00 N ATOM 0 H LYS A 9 -2.244 2.679 -9.377 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.020 1.160 -8.926 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.113 3.732 -7.917 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.058 3.016 -6.828 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.615 3.243 -9.816 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.963 4.569 -8.724 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.998 1.727 -8.272 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.914 2.950 -9.130 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.118 4.341 -7.191 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.781 3.557 -6.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.909 2.817 -5.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.105 1.518 -6.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.399 2.278 -7.018 1.00 0.00 H new ATOM 136 N LEU A 10 -2.006 1.022 -6.291 1.00 0.00 N ATOM 137 CA LEU A 10 -2.246 0.247 -5.050 1.00 0.00 C ATOM 138 C LEU A 10 -2.372 -1.236 -5.390 1.00 0.00 C ATOM 139 O LEU A 10 -1.719 -2.073 -4.801 1.00 0.00 O ATOM 140 CB LEU A 10 -3.538 0.741 -4.399 1.00 0.00 C ATOM 141 CG LEU A 10 -3.262 2.004 -3.576 1.00 0.00 C ATOM 142 CD1 LEU A 10 -2.045 1.782 -2.676 1.00 0.00 C ATOM 143 CD2 LEU A 10 -2.989 3.177 -4.521 1.00 0.00 C ATOM 0 H LEU A 10 -2.717 1.720 -6.510 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.413 0.384 -4.360 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.283 0.953 -5.166 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.952 -0.037 -3.758 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.131 2.226 -2.956 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.854 2.683 -2.094 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.239 0.948 -2.001 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.174 1.556 -3.291 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.792 4.076 -3.937 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.122 2.950 -5.141 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.858 3.341 -5.158 1.00 0.00 H new ATOM 155 N ILE A 11 -3.200 -1.574 -6.335 1.00 0.00 N ATOM 156 CA ILE A 11 -3.351 -3.003 -6.702 1.00 0.00 C ATOM 157 C ILE A 11 -2.167 -3.423 -7.571 1.00 0.00 C ATOM 158 O ILE A 11 -1.839 -4.586 -7.675 1.00 0.00 O ATOM 159 CB ILE A 11 -4.648 -3.185 -7.485 1.00 0.00 C ATOM 160 CG1 ILE A 11 -4.669 -4.577 -8.112 1.00 0.00 C ATOM 161 CG2 ILE A 11 -4.725 -2.131 -8.589 1.00 0.00 C ATOM 162 CD1 ILE A 11 -4.409 -5.628 -7.032 1.00 0.00 C ATOM 0 H ILE A 11 -3.777 -0.923 -6.867 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.380 -3.617 -5.802 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.499 -3.074 -6.813 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.633 -4.759 -8.587 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.911 -4.647 -8.892 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.651 -2.259 -9.150 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.705 -1.136 -8.144 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.875 -2.245 -9.261 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.424 -6.622 -7.480 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.434 -5.450 -6.578 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.183 -5.563 -6.267 1.00 0.00 H new ATOM 174 N SER A 12 -1.524 -2.478 -8.195 1.00 0.00 N ATOM 175 CA SER A 12 -0.361 -2.811 -9.064 1.00 0.00 C ATOM 176 C SER A 12 0.826 -3.236 -8.199 1.00 0.00 C ATOM 177 O SER A 12 1.333 -4.335 -8.319 1.00 0.00 O ATOM 178 CB SER A 12 0.031 -1.580 -9.884 1.00 0.00 C ATOM 179 OG SER A 12 0.250 -1.958 -11.240 1.00 0.00 O ATOM 0 H SER A 12 -1.754 -1.486 -8.141 1.00 0.00 H new ATOM 0 HA SER A 12 -0.635 -3.628 -9.732 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.756 -0.828 -9.828 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.933 -1.128 -9.472 1.00 0.00 H new ATOM 0 HG SER A 12 0.389 -1.155 -11.785 1.00 0.00 H new ATOM 185 N LEU A 13 1.283 -2.376 -7.334 1.00 0.00 N ATOM 186 CA LEU A 13 2.441 -2.738 -6.483 1.00 0.00 C ATOM 187 C LEU A 13 2.094 -3.952 -5.621 1.00 0.00 C ATOM 188 O LEU A 13 2.943 -4.768 -5.324 1.00 0.00 O ATOM 189 CB LEU A 13 2.833 -1.529 -5.619 1.00 0.00 C ATOM 190 CG LEU A 13 2.169 -1.586 -4.238 1.00 0.00 C ATOM 191 CD1 LEU A 13 2.825 -0.556 -3.316 1.00 0.00 C ATOM 192 CD2 LEU A 13 0.681 -1.266 -4.375 1.00 0.00 C ATOM 0 H LEU A 13 0.904 -1.441 -7.182 1.00 0.00 H new ATOM 0 HA LEU A 13 3.293 -3.006 -7.107 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.916 -1.500 -5.502 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.542 -0.609 -6.126 1.00 0.00 H new ATOM 0 HG LEU A 13 2.291 -2.584 -3.817 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.354 -0.595 -2.334 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.887 -0.779 -3.218 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.701 0.441 -3.738 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.208 -1.306 -3.394 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.561 -0.267 -4.795 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.211 -1.996 -5.034 1.00 0.00 H new ATOM 204 N VAL A 14 0.861 -4.090 -5.212 1.00 0.00 N ATOM 205 CA VAL A 14 0.516 -5.268 -4.374 1.00 0.00 C ATOM 206 C VAL A 14 0.337 -6.491 -5.259 1.00 0.00 C ATOM 207 O VAL A 14 0.618 -7.598 -4.853 1.00 0.00 O ATOM 208 CB VAL A 14 -0.749 -5.023 -3.562 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.546 -3.804 -2.671 1.00 0.00 C ATOM 210 CG2 VAL A 14 -1.935 -4.801 -4.488 1.00 0.00 C ATOM 0 H VAL A 14 0.093 -3.451 -5.418 1.00 0.00 H new ATOM 0 HA VAL A 14 1.334 -5.438 -3.674 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.954 -5.896 -2.942 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.449 -3.625 -2.088 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.292 -3.982 -1.997 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.335 -2.932 -3.290 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.833 -4.627 -3.894 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.745 -3.934 -5.121 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.079 -5.682 -5.113 1.00 0.00 H new ATOM 220 N MET A 15 -0.103 -6.322 -6.475 1.00 0.00 N ATOM 221 CA MET A 15 -0.251 -7.507 -7.338 1.00 0.00 C ATOM 222 C MET A 15 1.073 -8.264 -7.324 1.00 0.00 C ATOM 223 O MET A 15 1.130 -9.454 -7.568 1.00 0.00 O ATOM 224 CB MET A 15 -0.606 -7.071 -8.760 1.00 0.00 C ATOM 225 CG MET A 15 0.633 -6.516 -9.459 1.00 0.00 C ATOM 226 SD MET A 15 1.130 -7.636 -10.790 1.00 0.00 S ATOM 227 CE MET A 15 2.900 -7.661 -10.418 1.00 0.00 C ATOM 0 H MET A 15 -0.360 -5.429 -6.895 1.00 0.00 H new ATOM 0 HA MET A 15 -1.051 -8.151 -6.974 1.00 0.00 H new ATOM 0 HB2 MET A 15 -1.002 -7.918 -9.321 1.00 0.00 H new ATOM 0 HB3 MET A 15 -1.389 -6.313 -8.732 1.00 0.00 H new ATOM 0 HG2 MET A 15 0.422 -5.526 -9.863 1.00 0.00 H new ATOM 0 HG3 MET A 15 1.447 -6.402 -8.743 1.00 0.00 H new ATOM 0 HE1 MET A 15 3.461 -7.853 -11.332 1.00 0.00 H new ATOM 0 HE2 MET A 15 3.199 -6.698 -10.004 1.00 0.00 H new ATOM 0 HE3 MET A 15 3.108 -8.447 -9.693 1.00 0.00 H new ATOM 237 N ALA A 16 2.139 -7.578 -7.014 1.00 0.00 N ATOM 238 CA ALA A 16 3.464 -8.245 -6.952 1.00 0.00 C ATOM 239 C ALA A 16 3.759 -8.622 -5.498 1.00 0.00 C ATOM 240 O ALA A 16 4.567 -9.486 -5.222 1.00 0.00 O ATOM 241 CB ALA A 16 4.542 -7.286 -7.463 1.00 0.00 C ATOM 0 H ALA A 16 2.146 -6.581 -6.801 1.00 0.00 H new ATOM 0 HA ALA A 16 3.459 -9.141 -7.572 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.515 -7.775 -7.418 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.323 -7.008 -8.494 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.557 -6.391 -6.842 1.00 0.00 H new ATOM 247 N VAL A 17 3.110 -7.974 -4.563 1.00 0.00 N ATOM 248 CA VAL A 17 3.354 -8.289 -3.130 1.00 0.00 C ATOM 249 C VAL A 17 2.317 -9.309 -2.647 1.00 0.00 C ATOM 250 O VAL A 17 2.614 -10.194 -1.868 1.00 0.00 O ATOM 251 CB VAL A 17 3.267 -6.999 -2.293 1.00 0.00 C ATOM 252 CG1 VAL A 17 3.762 -5.804 -3.115 1.00 0.00 C ATOM 253 CG2 VAL A 17 1.822 -6.740 -1.847 1.00 0.00 C ATOM 0 H VAL A 17 2.422 -7.241 -4.734 1.00 0.00 H new ATOM 0 HA VAL A 17 4.350 -8.715 -3.014 1.00 0.00 H new ATOM 0 HB VAL A 17 3.895 -7.123 -1.411 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.696 -4.897 -2.514 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.798 -5.970 -3.410 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.144 -5.694 -4.006 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.782 -5.824 -1.257 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.184 -6.635 -2.724 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.472 -7.577 -1.242 1.00 0.00 H new ATOM 263 N CYS A 18 1.103 -9.189 -3.106 1.00 0.00 N ATOM 264 CA CYS A 18 0.042 -10.143 -2.682 1.00 0.00 C ATOM 265 C CYS A 18 -0.140 -11.212 -3.761 1.00 0.00 C ATOM 266 O CYS A 18 -0.583 -12.310 -3.493 1.00 0.00 O ATOM 267 CB CYS A 18 -1.272 -9.381 -2.485 1.00 0.00 C ATOM 268 SG CYS A 18 -0.967 -7.906 -1.480 1.00 0.00 S ATOM 0 H CYS A 18 0.799 -8.468 -3.760 1.00 0.00 H new ATOM 0 HA CYS A 18 0.329 -10.621 -1.745 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.689 -9.096 -3.451 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.007 -10.021 -1.997 1.00 0.00 H new ATOM 273 N GLY A 19 0.200 -10.897 -4.982 1.00 0.00 N ATOM 274 CA GLY A 19 0.048 -11.896 -6.078 1.00 0.00 C ATOM 275 C GLY A 19 -1.431 -12.245 -6.242 1.00 0.00 C ATOM 276 O GLY A 19 -1.797 -13.395 -6.381 1.00 0.00 O ATOM 0 H GLY A 19 0.576 -9.993 -5.267 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.444 -11.493 -7.010 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.622 -12.794 -5.849 1.00 0.00 H new ATOM 280 N ASP A 20 -2.287 -11.259 -6.222 1.00 0.00 N ATOM 281 CA ASP A 20 -3.742 -11.535 -6.372 1.00 0.00 C ATOM 282 C ASP A 20 -4.157 -12.604 -5.361 1.00 0.00 C ATOM 283 O ASP A 20 -4.838 -13.555 -5.689 1.00 0.00 O ATOM 284 CB ASP A 20 -4.026 -12.031 -7.792 1.00 0.00 C ATOM 285 CG ASP A 20 -5.523 -12.308 -7.948 1.00 0.00 C ATOM 286 OD1 ASP A 20 -6.249 -11.376 -8.251 1.00 0.00 O ATOM 287 OD2 ASP A 20 -5.916 -13.447 -7.762 1.00 0.00 O ATOM 0 H ASP A 20 -2.041 -10.276 -6.108 1.00 0.00 H new ATOM 0 HA ASP A 20 -4.309 -10.622 -6.192 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.706 -11.285 -8.520 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.455 -12.938 -7.993 1.00 0.00 H new ATOM 292 N LEU A 21 -3.746 -12.455 -4.133 1.00 0.00 N ATOM 293 CA LEU A 21 -4.108 -13.458 -3.097 1.00 0.00 C ATOM 294 C LEU A 21 -4.796 -12.756 -1.924 1.00 0.00 C ATOM 295 O LEU A 21 -5.779 -13.234 -1.394 1.00 0.00 O ATOM 296 CB LEU A 21 -2.838 -14.151 -2.604 1.00 0.00 C ATOM 297 CG LEU A 21 -3.210 -15.467 -1.919 1.00 0.00 C ATOM 298 CD1 LEU A 21 -4.069 -15.175 -0.688 1.00 0.00 C ATOM 299 CD2 LEU A 21 -4.000 -16.338 -2.897 1.00 0.00 C ATOM 0 H LEU A 21 -3.173 -11.679 -3.802 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.787 -14.197 -3.523 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.166 -14.341 -3.441 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.304 -13.504 -1.908 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.304 -15.990 -1.613 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.335 -16.112 -0.199 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.508 -14.549 0.007 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.977 -14.655 -0.993 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.268 -17.277 -2.413 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.907 -15.815 -3.200 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.389 -16.544 -3.776 1.00 0.00 H new ATOM 311 N CYS A 22 -4.289 -11.626 -1.514 1.00 0.00 N ATOM 312 CA CYS A 22 -4.916 -10.899 -0.375 1.00 0.00 C ATOM 313 C CYS A 22 -6.244 -10.287 -0.822 1.00 0.00 C ATOM 314 O CYS A 22 -7.166 -10.164 -0.041 1.00 0.00 O ATOM 315 CB CYS A 22 -3.989 -9.783 0.100 1.00 0.00 C ATOM 316 SG CYS A 22 -3.461 -10.110 1.800 1.00 0.00 S ATOM 0 H CYS A 22 -3.468 -11.175 -1.918 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.090 -11.602 0.440 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.120 -9.716 -0.554 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.503 -8.823 0.047 1.00 0.00 H new ATOM 321 N ASN A 23 -6.341 -9.899 -2.071 1.00 0.00 N ATOM 322 CA ASN A 23 -7.602 -9.292 -2.588 1.00 0.00 C ATOM 323 C ASN A 23 -7.627 -7.792 -2.269 1.00 0.00 C ATOM 324 O ASN A 23 -7.687 -7.410 -1.118 1.00 0.00 O ATOM 325 CB ASN A 23 -8.803 -9.961 -1.926 1.00 0.00 C ATOM 326 CG ASN A 23 -10.010 -9.901 -2.865 1.00 0.00 C ATOM 327 OD1 ASN A 23 -10.439 -10.910 -3.387 1.00 0.00 O ATOM 328 ND2 ASN A 23 -10.580 -8.749 -3.101 1.00 0.00 N ATOM 0 H ASN A 23 -5.592 -9.979 -2.758 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.648 -9.437 -3.667 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.568 -10.998 -1.687 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.037 -9.462 -0.986 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.386 -8.697 -3.724 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.219 -7.902 -2.662 1.00 0.00 H new ATOM 335 N PRO A 24 -7.588 -6.983 -3.299 1.00 0.00 N ATOM 336 CA PRO A 24 -7.612 -5.520 -3.153 1.00 0.00 C ATOM 337 C PRO A 24 -9.044 -5.036 -2.906 1.00 0.00 C ATOM 338 O PRO A 24 -9.823 -4.883 -3.825 1.00 0.00 O ATOM 339 CB PRO A 24 -7.091 -5.014 -4.499 1.00 0.00 C ATOM 340 CG PRO A 24 -7.335 -6.154 -5.517 1.00 0.00 C ATOM 341 CD PRO A 24 -7.511 -7.446 -4.698 1.00 0.00 C ATOM 0 HA PRO A 24 -7.018 -5.162 -2.312 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -7.612 -4.105 -4.801 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -6.031 -4.768 -4.438 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.221 -5.953 -6.119 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.496 -6.244 -6.207 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.414 -7.982 -4.990 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.674 -8.128 -4.846 1.00 0.00 H new ATOM 349 N GLN A 25 -9.394 -4.793 -1.673 1.00 0.00 N ATOM 350 CA GLN A 25 -10.766 -4.320 -1.368 1.00 0.00 C ATOM 351 C GLN A 25 -11.165 -3.236 -2.373 1.00 0.00 C ATOM 352 O GLN A 25 -10.324 -2.591 -2.969 1.00 0.00 O ATOM 353 CB GLN A 25 -10.785 -3.744 0.044 1.00 0.00 C ATOM 354 CG GLN A 25 -11.219 -4.824 1.036 1.00 0.00 C ATOM 355 CD GLN A 25 -12.631 -5.301 0.688 1.00 0.00 C ATOM 356 OE1 GLN A 25 -13.484 -4.509 0.344 1.00 0.00 O ATOM 357 NE2 GLN A 25 -12.913 -6.573 0.764 1.00 0.00 N ATOM 0 H GLN A 25 -8.784 -4.903 -0.863 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.471 -5.149 -1.437 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -9.796 -3.371 0.308 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -11.469 -2.897 0.092 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -10.523 -5.662 1.005 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -11.197 -4.429 2.052 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -12.196 -7.238 1.053 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -13.851 -6.902 0.534 1.00 0.00 H new ATOM 366 N GLU A 26 -12.438 -3.031 -2.569 1.00 0.00 N ATOM 367 CA GLU A 26 -12.883 -1.991 -3.542 1.00 0.00 C ATOM 368 C GLU A 26 -13.613 -0.870 -2.800 1.00 0.00 C ATOM 369 O GLU A 26 -14.745 -0.547 -3.103 1.00 0.00 O ATOM 370 CB GLU A 26 -13.825 -2.623 -4.566 1.00 0.00 C ATOM 371 CG GLU A 26 -13.397 -4.068 -4.828 1.00 0.00 C ATOM 372 CD GLU A 26 -12.043 -4.078 -5.539 1.00 0.00 C ATOM 373 OE1 GLU A 26 -11.472 -3.012 -5.699 1.00 0.00 O ATOM 374 OE2 GLU A 26 -11.599 -5.152 -5.911 1.00 0.00 O ATOM 0 H GLU A 26 -13.189 -3.537 -2.099 1.00 0.00 H new ATOM 0 HA GLU A 26 -12.013 -1.578 -4.053 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -14.850 -2.597 -4.197 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -13.806 -2.053 -5.495 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -13.330 -4.615 -3.887 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -14.144 -4.575 -5.439 1.00 0.00 H new ATOM 381 N GLY A 27 -12.974 -0.273 -1.834 1.00 0.00 N ATOM 382 CA GLY A 27 -13.630 0.830 -1.076 1.00 0.00 C ATOM 383 C GLY A 27 -13.179 2.180 -1.640 1.00 0.00 C ATOM 384 O GLY A 27 -13.643 3.223 -1.223 1.00 0.00 O ATOM 0 H GLY A 27 -12.025 -0.501 -1.536 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -14.714 0.739 -1.147 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -13.373 0.762 -0.019 1.00 0.00 H new ATOM 388 N LYS A 28 -12.279 2.170 -2.585 1.00 0.00 N ATOM 389 CA LYS A 28 -11.802 3.454 -3.174 1.00 0.00 C ATOM 390 C LYS A 28 -11.419 4.420 -2.051 1.00 0.00 C ATOM 391 O LYS A 28 -12.004 5.473 -1.900 1.00 0.00 O ATOM 392 CB LYS A 28 -12.916 4.073 -4.021 1.00 0.00 C ATOM 393 CG LYS A 28 -12.336 4.566 -5.348 1.00 0.00 C ATOM 394 CD LYS A 28 -11.371 5.725 -5.087 1.00 0.00 C ATOM 395 CE LYS A 28 -11.049 6.429 -6.406 1.00 0.00 C ATOM 396 NZ LYS A 28 -11.366 7.880 -6.286 1.00 0.00 N ATOM 0 H LYS A 28 -11.853 1.329 -2.975 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.932 3.263 -3.802 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -13.699 3.337 -4.205 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.378 4.901 -3.484 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.815 3.753 -5.854 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.139 4.890 -6.010 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.815 6.431 -4.385 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.455 5.353 -4.628 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.996 6.295 -6.654 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.626 5.986 -7.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.147 8.359 -7.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.376 7.998 -6.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.796 8.298 -5.523 1.00 0.00 H new ATOM 410 N ASP A 29 -10.440 4.069 -1.262 1.00 0.00 N ATOM 411 CA ASP A 29 -10.021 4.969 -0.151 1.00 0.00 C ATOM 412 C ASP A 29 -8.545 4.725 0.176 1.00 0.00 C ATOM 413 O ASP A 29 -7.766 5.647 0.295 1.00 0.00 O ATOM 414 CB ASP A 29 -10.873 4.682 1.087 1.00 0.00 C ATOM 415 CG ASP A 29 -11.974 5.738 1.205 1.00 0.00 C ATOM 416 OD1 ASP A 29 -11.643 6.885 1.455 1.00 0.00 O ATOM 417 OD2 ASP A 29 -13.130 5.382 1.042 1.00 0.00 O ATOM 0 H ASP A 29 -9.913 3.199 -1.339 1.00 0.00 H new ATOM 0 HA ASP A 29 -10.158 6.007 -0.453 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -11.314 3.688 1.015 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -10.249 4.690 1.981 1.00 0.00 H new ATOM 422 N ILE A 30 -8.155 3.490 0.318 1.00 0.00 N ATOM 423 CA ILE A 30 -6.734 3.189 0.632 1.00 0.00 C ATOM 424 C ILE A 30 -5.837 3.805 -0.438 1.00 0.00 C ATOM 425 O ILE A 30 -4.761 4.295 -0.159 1.00 0.00 O ATOM 426 CB ILE A 30 -6.539 1.674 0.656 1.00 0.00 C ATOM 427 CG1 ILE A 30 -7.404 1.026 -0.428 1.00 0.00 C ATOM 428 CG2 ILE A 30 -6.944 1.126 2.026 1.00 0.00 C ATOM 429 CD1 ILE A 30 -6.549 0.071 -1.264 1.00 0.00 C ATOM 0 H ILE A 30 -8.762 2.675 0.230 1.00 0.00 H new ATOM 0 HA ILE A 30 -6.473 3.607 1.604 1.00 0.00 H new ATOM 0 HB ILE A 30 -5.490 1.444 0.468 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -8.232 0.484 0.029 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.840 1.794 -1.067 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -6.804 0.045 2.041 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -6.325 1.583 2.798 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -7.992 1.359 2.216 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -7.166 -0.390 -2.035 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -5.736 0.626 -1.733 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -6.134 -0.705 -0.620 1.00 0.00 H new ATOM 441 N ALA A 31 -6.275 3.779 -1.661 1.00 0.00 N ATOM 442 CA ALA A 31 -5.454 4.359 -2.764 1.00 0.00 C ATOM 443 C ALA A 31 -5.546 5.885 -2.732 1.00 0.00 C ATOM 444 O ALA A 31 -4.911 6.569 -3.510 1.00 0.00 O ATOM 445 CB ALA A 31 -5.971 3.849 -4.111 1.00 0.00 C ATOM 0 H ALA A 31 -7.169 3.381 -1.950 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.415 4.057 -2.632 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.370 4.273 -4.916 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.900 2.762 -4.140 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.011 4.148 -4.238 1.00 0.00 H new ATOM 451 N THR A 32 -6.330 6.430 -1.841 1.00 0.00 N ATOM 452 CA THR A 32 -6.452 7.913 -1.771 1.00 0.00 C ATOM 453 C THR A 32 -5.192 8.492 -1.129 1.00 0.00 C ATOM 454 O THR A 32 -4.893 9.662 -1.261 1.00 0.00 O ATOM 455 CB THR A 32 -7.685 8.291 -0.941 1.00 0.00 C ATOM 456 OG1 THR A 32 -8.055 9.631 -1.234 1.00 0.00 O ATOM 457 CG2 THR A 32 -7.370 8.163 0.551 1.00 0.00 C ATOM 0 H THR A 32 -6.889 5.914 -1.161 1.00 0.00 H new ATOM 0 HA THR A 32 -6.565 8.320 -2.776 1.00 0.00 H new ATOM 0 HB THR A 32 -8.506 7.619 -1.190 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.844 9.875 -0.706 1.00 0.00 H new ATOM 0 HG21 THR A 32 -8.251 8.433 1.133 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.088 7.135 0.776 1.00 0.00 H new ATOM 0 HG23 THR A 32 -6.547 8.830 0.808 1.00 0.00 H new ATOM 465 N GLU A 33 -4.454 7.677 -0.428 1.00 0.00 N ATOM 466 CA GLU A 33 -3.215 8.170 0.232 1.00 0.00 C ATOM 467 C GLU A 33 -1.989 7.678 -0.543 1.00 0.00 C ATOM 468 O GLU A 33 -1.010 8.384 -0.685 1.00 0.00 O ATOM 469 CB GLU A 33 -3.161 7.636 1.665 1.00 0.00 C ATOM 470 CG GLU A 33 -3.514 6.147 1.671 1.00 0.00 C ATOM 471 CD GLU A 33 -3.254 5.568 3.062 1.00 0.00 C ATOM 472 OE1 GLU A 33 -2.135 5.688 3.534 1.00 0.00 O ATOM 473 OE2 GLU A 33 -4.178 5.013 3.633 1.00 0.00 O ATOM 0 H GLU A 33 -4.657 6.688 -0.284 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.218 9.260 0.246 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.165 7.786 2.082 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.858 8.188 2.296 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.560 6.009 1.398 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.918 5.618 0.928 1.00 0.00 H new ATOM 480 N CYS A 34 -2.032 6.474 -1.044 1.00 0.00 N ATOM 481 CA CYS A 34 -0.875 5.936 -1.802 1.00 0.00 C ATOM 482 C CYS A 34 -0.830 6.577 -3.191 1.00 0.00 C ATOM 483 O CYS A 34 0.199 6.617 -3.836 1.00 0.00 O ATOM 484 CB CYS A 34 -1.033 4.424 -1.933 1.00 0.00 C ATOM 485 SG CYS A 34 -0.489 3.626 -0.401 1.00 0.00 S ATOM 0 H CYS A 34 -2.825 5.839 -0.958 1.00 0.00 H new ATOM 0 HA CYS A 34 0.053 6.164 -1.277 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.074 4.173 -2.137 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.446 4.058 -2.775 1.00 0.00 H new ATOM 490 N CYS A 35 -1.937 7.087 -3.649 1.00 0.00 N ATOM 491 CA CYS A 35 -1.965 7.738 -4.989 1.00 0.00 C ATOM 492 C CYS A 35 -0.869 8.805 -5.044 1.00 0.00 C ATOM 493 O CYS A 35 -0.405 9.182 -6.101 1.00 0.00 O ATOM 494 CB CYS A 35 -3.334 8.394 -5.197 1.00 0.00 C ATOM 495 SG CYS A 35 -3.276 9.493 -6.635 1.00 0.00 S ATOM 0 H CYS A 35 -2.828 7.082 -3.152 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.795 6.998 -5.771 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.096 7.628 -5.344 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.616 8.958 -4.308 1.00 0.00 H new ATOM 500 N GLY A 36 -0.455 9.294 -3.906 1.00 0.00 N ATOM 501 CA GLY A 36 0.611 10.336 -3.883 1.00 0.00 C ATOM 502 C GLY A 36 0.612 11.034 -2.522 1.00 0.00 C ATOM 503 O GLY A 36 0.837 12.225 -2.424 1.00 0.00 O ATOM 0 H GLY A 36 -0.809 9.016 -2.991 1.00 0.00 H new ATOM 0 HA2 GLY A 36 1.583 9.881 -4.071 1.00 0.00 H new ATOM 0 HA3 GLY A 36 0.441 11.063 -4.677 1.00 0.00 H new ATOM 507 N ASN A 37 0.363 10.303 -1.468 1.00 0.00 N ATOM 508 CA ASN A 37 0.351 10.927 -0.114 1.00 0.00 C ATOM 509 C ASN A 37 1.113 10.031 0.866 1.00 0.00 C ATOM 510 O ASN A 37 2.185 10.371 1.327 1.00 0.00 O ATOM 511 CB ASN A 37 -1.095 11.089 0.361 1.00 0.00 C ATOM 512 CG ASN A 37 -1.156 12.160 1.453 1.00 0.00 C ATOM 513 OD1 ASN A 37 -1.081 13.339 1.170 1.00 0.00 O ATOM 514 ND2 ASN A 37 -1.292 11.796 2.699 1.00 0.00 N ATOM 0 H ASN A 37 0.168 9.302 -1.487 1.00 0.00 H new ATOM 0 HA ASN A 37 0.829 11.905 -0.160 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -1.735 11.370 -0.476 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -1.471 10.141 0.745 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -1.335 12.501 3.435 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -1.355 10.806 2.937 1.00 0.00 H new ATOM 521 N GLN A 38 0.569 8.889 1.188 1.00 0.00 N ATOM 522 CA GLN A 38 1.264 7.974 2.137 1.00 0.00 C ATOM 523 C GLN A 38 1.224 6.545 1.592 1.00 0.00 C ATOM 524 O GLN A 38 0.375 6.198 0.795 1.00 0.00 O ATOM 525 CB GLN A 38 0.563 8.022 3.496 1.00 0.00 C ATOM 526 CG GLN A 38 1.413 8.830 4.481 1.00 0.00 C ATOM 527 CD GLN A 38 2.496 7.930 5.077 1.00 0.00 C ATOM 528 OE1 GLN A 38 3.441 7.569 4.403 1.00 0.00 O ATOM 529 NE2 GLN A 38 2.399 7.550 6.322 1.00 0.00 N ATOM 0 H GLN A 38 -0.326 8.550 0.835 1.00 0.00 H new ATOM 0 HA GLN A 38 2.301 8.289 2.251 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.423 8.476 3.393 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.411 7.011 3.875 1.00 0.00 H new ATOM 0 HG2 GLN A 38 1.870 9.679 3.972 1.00 0.00 H new ATOM 0 HG3 GLN A 38 0.784 9.234 5.274 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.606 7.853 6.887 1.00 0.00 H new ATOM 0 HE22 GLN A 38 3.116 6.950 6.729 1.00 0.00 H new ATOM 538 N CYS A 39 2.137 5.713 2.014 1.00 0.00 N ATOM 539 CA CYS A 39 2.153 4.308 1.519 1.00 0.00 C ATOM 540 C CYS A 39 3.253 3.528 2.242 1.00 0.00 C ATOM 541 O CYS A 39 4.229 4.093 2.696 1.00 0.00 O ATOM 542 CB CYS A 39 2.429 4.301 0.014 1.00 0.00 C ATOM 543 SG CYS A 39 1.406 3.041 -0.786 1.00 0.00 S ATOM 0 H CYS A 39 2.873 5.946 2.681 1.00 0.00 H new ATOM 0 HA CYS A 39 1.187 3.842 1.713 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.213 5.282 -0.410 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.484 4.099 -0.171 1.00 0.00 H new ATOM 548 N SER A 40 3.107 2.236 2.355 1.00 0.00 N ATOM 549 CA SER A 40 4.149 1.429 3.050 1.00 0.00 C ATOM 550 C SER A 40 3.760 -0.050 3.014 1.00 0.00 C ATOM 551 O SER A 40 2.619 -0.396 2.780 1.00 0.00 O ATOM 552 CB SER A 40 4.265 1.889 4.504 1.00 0.00 C ATOM 553 OG SER A 40 3.004 2.378 4.944 1.00 0.00 O ATOM 0 H SER A 40 2.313 1.705 1.997 1.00 0.00 H new ATOM 0 HA SER A 40 5.107 1.565 2.547 1.00 0.00 H new ATOM 0 HB2 SER A 40 4.587 1.061 5.135 1.00 0.00 H new ATOM 0 HB3 SER A 40 5.021 2.669 4.592 1.00 0.00 H new ATOM 0 HG SER A 40 3.074 2.672 5.876 1.00 0.00 H new ATOM 559 N ASP A 41 4.699 -0.925 3.246 1.00 0.00 N ATOM 560 CA ASP A 41 4.385 -2.376 3.227 1.00 0.00 C ATOM 561 C ASP A 41 3.205 -2.649 4.161 1.00 0.00 C ATOM 562 O ASP A 41 2.352 -3.468 3.879 1.00 0.00 O ATOM 563 CB ASP A 41 5.606 -3.162 3.703 1.00 0.00 C ATOM 564 CG ASP A 41 6.880 -2.539 3.127 1.00 0.00 C ATOM 565 OD1 ASP A 41 6.774 -1.823 2.144 1.00 0.00 O ATOM 566 OD2 ASP A 41 7.939 -2.789 3.678 1.00 0.00 O ATOM 0 H ASP A 41 5.672 -0.694 3.448 1.00 0.00 H new ATOM 0 HA ASP A 41 4.126 -2.684 2.214 1.00 0.00 H new ATOM 0 HB2 ASP A 41 5.649 -3.160 4.792 1.00 0.00 H new ATOM 0 HB3 ASP A 41 5.525 -4.203 3.389 1.00 0.00 H new ATOM 571 N ASP A 42 3.147 -1.966 5.273 1.00 0.00 N ATOM 572 CA ASP A 42 2.020 -2.185 6.221 1.00 0.00 C ATOM 573 C ASP A 42 0.728 -1.650 5.603 1.00 0.00 C ATOM 574 O ASP A 42 -0.300 -2.297 5.634 1.00 0.00 O ATOM 575 CB ASP A 42 2.306 -1.447 7.531 1.00 0.00 C ATOM 576 CG ASP A 42 1.713 -2.235 8.700 1.00 0.00 C ATOM 577 OD1 ASP A 42 0.520 -2.112 8.927 1.00 0.00 O ATOM 578 OD2 ASP A 42 2.460 -2.948 9.349 1.00 0.00 O ATOM 0 H ASP A 42 3.831 -1.267 5.564 1.00 0.00 H new ATOM 0 HA ASP A 42 1.913 -3.251 6.422 1.00 0.00 H new ATOM 0 HB2 ASP A 42 3.381 -1.328 7.667 1.00 0.00 H new ATOM 0 HB3 ASP A 42 1.876 -0.446 7.498 1.00 0.00 H new ATOM 583 N TYR A 43 0.770 -0.474 5.037 1.00 0.00 N ATOM 584 CA TYR A 43 -0.457 0.095 4.413 1.00 0.00 C ATOM 585 C TYR A 43 -1.094 -0.962 3.508 1.00 0.00 C ATOM 586 O TYR A 43 -2.282 -1.208 3.557 1.00 0.00 O ATOM 587 CB TYR A 43 -0.076 1.342 3.595 1.00 0.00 C ATOM 588 CG TYR A 43 -1.081 1.571 2.486 1.00 0.00 C ATOM 589 CD1 TYR A 43 -1.017 0.800 1.318 1.00 0.00 C ATOM 590 CD2 TYR A 43 -2.074 2.548 2.629 1.00 0.00 C ATOM 591 CE1 TYR A 43 -1.947 1.006 0.293 1.00 0.00 C ATOM 592 CE2 TYR A 43 -3.005 2.754 1.602 1.00 0.00 C ATOM 593 CZ TYR A 43 -2.941 1.983 0.434 1.00 0.00 C ATOM 594 OH TYR A 43 -3.856 2.185 -0.577 1.00 0.00 O ATOM 0 H TYR A 43 1.600 0.116 4.980 1.00 0.00 H new ATOM 0 HA TYR A 43 -1.173 0.382 5.183 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -0.038 2.215 4.247 1.00 0.00 H new ATOM 0 HB3 TYR A 43 0.921 1.217 3.172 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -0.250 0.047 1.209 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.122 3.142 3.530 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -1.898 0.411 -0.607 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -3.772 3.507 1.711 1.00 0.00 H new ATOM 0 HH TYR A 43 -3.842 3.127 -0.848 1.00 0.00 H new ATOM 604 N ILE A 44 -0.304 -1.577 2.684 1.00 0.00 N ATOM 605 CA ILE A 44 -0.841 -2.619 1.765 1.00 0.00 C ATOM 606 C ILE A 44 -1.751 -3.567 2.555 1.00 0.00 C ATOM 607 O ILE A 44 -2.766 -4.018 2.064 1.00 0.00 O ATOM 608 CB ILE A 44 0.341 -3.384 1.137 1.00 0.00 C ATOM 609 CG1 ILE A 44 0.620 -2.816 -0.254 1.00 0.00 C ATOM 610 CG2 ILE A 44 0.029 -4.881 1.006 1.00 0.00 C ATOM 611 CD1 ILE A 44 1.683 -1.721 -0.156 1.00 0.00 C ATOM 0 H ILE A 44 0.698 -1.405 2.604 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.428 -2.163 0.968 1.00 0.00 H new ATOM 0 HB ILE A 44 1.209 -3.265 1.785 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.960 -3.609 -0.920 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -0.296 -2.410 -0.683 1.00 0.00 H new ATOM 0 HG21 ILE A 44 0.882 -5.393 0.560 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -0.169 -5.299 1.993 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.847 -5.016 0.372 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.881 -1.317 -1.149 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.325 -0.924 0.496 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.601 -2.141 0.255 1.00 0.00 H new ATOM 623 N ARG A 45 -1.393 -3.875 3.769 1.00 0.00 N ATOM 624 CA ARG A 45 -2.235 -4.795 4.580 1.00 0.00 C ATOM 625 C ARG A 45 -3.708 -4.409 4.434 1.00 0.00 C ATOM 626 O ARG A 45 -4.543 -5.228 4.107 1.00 0.00 O ATOM 627 CB ARG A 45 -1.828 -4.702 6.053 1.00 0.00 C ATOM 628 CG ARG A 45 -0.495 -5.425 6.262 1.00 0.00 C ATOM 629 CD ARG A 45 -0.759 -6.860 6.721 1.00 0.00 C ATOM 630 NE ARG A 45 0.220 -7.777 6.072 1.00 0.00 N ATOM 631 CZ ARG A 45 -0.203 -8.817 5.405 1.00 0.00 C ATOM 632 NH1 ARG A 45 -1.194 -9.530 5.866 1.00 0.00 N ATOM 633 NH2 ARG A 45 0.366 -9.144 4.278 1.00 0.00 N ATOM 0 H ARG A 45 -0.554 -3.529 4.235 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.091 -5.816 4.227 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.738 -3.657 6.351 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.598 -5.148 6.683 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.078 -5.428 5.335 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.104 -4.899 7.005 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -0.673 -6.928 7.806 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.776 -7.155 6.462 1.00 0.00 H new ATOM 0 HE ARG A 45 1.220 -7.592 6.149 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -1.639 -9.275 6.748 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -1.524 -10.342 5.344 1.00 0.00 H new ATOM 0 HH21 ARG A 45 1.141 -8.588 3.918 1.00 0.00 H new ATOM 0 HH22 ARG A 45 0.036 -9.956 3.757 1.00 0.00 H new ATOM 647 N SER A 46 -4.040 -3.170 4.679 1.00 0.00 N ATOM 648 CA SER A 46 -5.464 -2.749 4.559 1.00 0.00 C ATOM 649 C SER A 46 -5.849 -2.610 3.084 1.00 0.00 C ATOM 650 O SER A 46 -7.005 -2.444 2.751 1.00 0.00 O ATOM 651 CB SER A 46 -5.664 -1.410 5.269 1.00 0.00 C ATOM 652 OG SER A 46 -7.055 -1.185 5.462 1.00 0.00 O ATOM 0 H SER A 46 -3.389 -2.435 4.956 1.00 0.00 H new ATOM 0 HA SER A 46 -6.098 -3.505 5.022 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.148 -1.413 6.229 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.232 -0.603 4.677 1.00 0.00 H new ATOM 0 HG SER A 46 -7.188 -0.328 5.918 1.00 0.00 H new ATOM 658 N ALA A 47 -4.898 -2.688 2.197 1.00 0.00 N ATOM 659 CA ALA A 47 -5.226 -2.572 0.749 1.00 0.00 C ATOM 660 C ALA A 47 -5.293 -3.977 0.159 1.00 0.00 C ATOM 661 O ALA A 47 -5.932 -4.218 -0.843 1.00 0.00 O ATOM 662 CB ALA A 47 -4.146 -1.757 0.036 1.00 0.00 C ATOM 0 H ALA A 47 -3.910 -2.827 2.411 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.183 -2.067 0.620 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.391 -1.676 -1.023 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.094 -0.760 0.474 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.182 -2.254 0.148 1.00 0.00 H new ATOM 668 N CYS A 48 -4.643 -4.904 0.797 1.00 0.00 N ATOM 669 CA CYS A 48 -4.653 -6.312 0.325 1.00 0.00 C ATOM 670 C CYS A 48 -5.441 -7.170 1.317 1.00 0.00 C ATOM 671 O CYS A 48 -6.246 -7.995 0.934 1.00 0.00 O ATOM 672 CB CYS A 48 -3.207 -6.803 0.215 1.00 0.00 C ATOM 673 SG CYS A 48 -2.712 -6.884 -1.521 1.00 0.00 S ATOM 0 H CYS A 48 -4.095 -4.742 1.642 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.130 -6.385 -0.652 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.544 -6.131 0.760 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.112 -7.787 0.675 1.00 0.00 H new ATOM 678 N CYS A 49 -5.226 -6.982 2.588 1.00 0.00 N ATOM 679 CA CYS A 49 -5.975 -7.789 3.591 1.00 0.00 C ATOM 680 C CYS A 49 -6.357 -6.912 4.788 1.00 0.00 C ATOM 681 O CYS A 49 -5.833 -7.078 5.871 1.00 0.00 O ATOM 682 CB CYS A 49 -5.107 -8.956 4.062 1.00 0.00 C ATOM 683 SG CYS A 49 -5.183 -10.289 2.839 1.00 0.00 S ATOM 0 H CYS A 49 -4.567 -6.307 2.975 1.00 0.00 H new ATOM 0 HA CYS A 49 -6.884 -8.177 3.131 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.076 -8.627 4.195 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.455 -9.315 5.031 1.00 0.00 H new ATOM 688 N PRO A 50 -7.275 -6.009 4.550 1.00 0.00 N ATOM 689 CA PRO A 50 -7.776 -5.087 5.583 1.00 0.00 C ATOM 690 C PRO A 50 -8.788 -5.797 6.487 1.00 0.00 C ATOM 691 O PRO A 50 -9.429 -6.723 6.013 1.00 0.00 O ATOM 692 CB PRO A 50 -8.452 -3.975 4.775 1.00 0.00 C ATOM 693 CG PRO A 50 -8.783 -4.577 3.391 1.00 0.00 C ATOM 694 CD PRO A 50 -7.897 -5.824 3.223 1.00 0.00 C ATOM 695 OXT PRO A 50 -8.906 -5.403 7.635 1.00 0.00 O ATOM 0 HA PRO A 50 -6.992 -4.712 6.241 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -9.357 -3.629 5.274 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -7.793 -3.113 4.675 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -9.838 -4.842 3.327 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -8.587 -3.854 2.599 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -8.486 -6.695 2.934 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -7.145 -5.677 2.448 1.00 0.00 H new