USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 363 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 33 ASN : amide:sc= 0.748 K(o=1.5,f=-5.1) USER MOD Set 1.2: A 35 LYS NZ :NH3+ -153:sc= 0.778 (180deg=-0.888) USER MOD Set 2.1: A 11 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 16 TYR OH : rot 150:sc= -0.301 USER MOD Single : A 1 ASP N :NH3+ -154:sc= 0.674 (180deg=0.365) USER MOD Single : A 5 THR OG1 : rot 160:sc= 0.114 USER MOD Single : A 6 ASN : amide:sc= 0.919 K(o=0.92,f=-5.8!) USER MOD Single : A 12 LYS NZ :NH3+ -169:sc= 1.21 (180deg=1.04) USER MOD Single : A 15 LYS NZ :NH3+ -159:sc= 1.1 (180deg=-0.281!) USER MOD Single : A 18 SER OG : rot 122:sc= -1.02! USER MOD Single : A 22 THR OG1 : rot 114:sc= 1.23 USER MOD Single : A 29 SER OG : rot 70:sc= -0.199 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.232 USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= -0.175 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.937 -2.165 11.472 1.00 0.00 N ATOM 2 CA ASP A 1 -11.225 -1.456 12.532 1.00 0.00 C ATOM 3 C ASP A 1 -10.237 -0.476 11.898 1.00 0.00 C ATOM 4 O ASP A 1 -10.431 -0.062 10.753 1.00 0.00 O ATOM 5 CB ASP A 1 -10.481 -2.461 13.427 1.00 0.00 C ATOM 6 CG ASP A 1 -9.353 -3.134 12.697 1.00 0.00 C ATOM 7 OD1 ASP A 1 -9.597 -3.678 11.614 1.00 0.00 O ATOM 8 OD2 ASP A 1 -8.205 -3.068 13.177 1.00 0.00 O ATOM 0 H1 ASP A 1 -12.863 -2.479 11.826 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.073 -1.529 10.660 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.382 -2.993 11.174 1.00 0.00 H new ATOM 0 HA ASP A 1 -11.935 -0.905 13.149 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.089 -1.946 14.304 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.182 -3.215 13.787 1.00 0.00 H new ATOM 15 N ARG A 2 -9.198 -0.103 12.630 1.00 0.00 N ATOM 16 CA ARG A 2 -8.200 0.835 12.154 1.00 0.00 C ATOM 17 C ARG A 2 -7.384 0.302 10.957 1.00 0.00 C ATOM 18 O ARG A 2 -7.093 1.062 10.036 1.00 0.00 O ATOM 19 CB ARG A 2 -7.266 1.243 13.296 1.00 0.00 C ATOM 20 CG ARG A 2 -6.066 2.062 12.860 1.00 0.00 C ATOM 21 CD ARG A 2 -5.161 2.358 14.023 1.00 0.00 C ATOM 22 NE ARG A 2 -3.818 2.725 13.589 1.00 0.00 N ATOM 23 CZ ARG A 2 -3.298 3.955 13.677 1.00 0.00 C ATOM 24 NH1 ARG A 2 -4.042 4.963 14.136 1.00 0.00 N ATOM 25 NH2 ARG A 2 -2.044 4.165 13.308 1.00 0.00 N ATOM 0 H ARG A 2 -9.025 -0.446 13.575 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.743 1.709 11.794 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.835 1.816 14.028 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.913 0.343 13.800 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.512 1.521 12.093 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.403 2.996 12.411 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.585 3.169 14.615 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.106 1.484 14.672 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.233 1.991 13.190 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.007 4.796 14.420 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.645 5.900 14.203 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.479 3.391 12.959 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.643 5.101 13.373 1.00 0.00 H new ATOM 39 N ILE A 3 -7.017 -0.976 10.957 1.00 0.00 N ATOM 40 CA ILE A 3 -6.178 -1.487 9.880 1.00 0.00 C ATOM 41 C ILE A 3 -6.965 -1.694 8.566 1.00 0.00 C ATOM 42 O ILE A 3 -7.619 -2.715 8.346 1.00 0.00 O ATOM 43 CB ILE A 3 -5.343 -2.754 10.291 1.00 0.00 C ATOM 44 CG1 ILE A 3 -4.376 -3.158 9.162 1.00 0.00 C ATOM 45 CG2 ILE A 3 -6.230 -3.929 10.718 1.00 0.00 C ATOM 46 CD1 ILE A 3 -3.397 -4.248 9.543 1.00 0.00 C ATOM 0 H ILE A 3 -7.278 -1.659 11.668 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.444 -0.706 9.681 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.753 -2.481 11.166 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.958 -3.492 8.303 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.817 -2.277 8.846 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.603 -4.778 10.991 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.836 -3.635 11.575 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -6.883 -4.211 9.892 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.753 -4.473 8.692 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.787 -3.912 10.381 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.945 -5.145 9.830 1.00 0.00 H new ATOM 58 N CYS A 4 -6.927 -0.695 7.715 1.00 0.00 N ATOM 59 CA CYS A 4 -7.593 -0.742 6.466 1.00 0.00 C ATOM 60 C CYS A 4 -6.652 -0.379 5.343 1.00 0.00 C ATOM 61 O CYS A 4 -7.004 0.354 4.406 1.00 0.00 O ATOM 62 CB CYS A 4 -8.805 0.154 6.497 1.00 0.00 C ATOM 63 SG CYS A 4 -10.150 -0.463 7.572 1.00 0.00 S ATOM 0 H CYS A 4 -6.423 0.175 7.887 1.00 0.00 H new ATOM 0 HA CYS A 4 -7.933 -1.761 6.280 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.505 1.145 6.839 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.187 0.269 5.483 1.00 0.00 H new ATOM 68 N THR A 5 -5.452 -0.877 5.468 1.00 0.00 N ATOM 69 CA THR A 5 -4.421 -0.719 4.489 1.00 0.00 C ATOM 70 C THR A 5 -4.868 -1.392 3.191 1.00 0.00 C ATOM 71 O THR A 5 -5.402 -2.496 3.228 1.00 0.00 O ATOM 72 CB THR A 5 -3.158 -1.408 5.021 1.00 0.00 C ATOM 73 OG1 THR A 5 -3.144 -1.281 6.462 1.00 0.00 O ATOM 74 CG2 THR A 5 -1.904 -0.768 4.449 1.00 0.00 C ATOM 0 H THR A 5 -5.160 -1.420 6.280 1.00 0.00 H new ATOM 0 HA THR A 5 -4.221 0.335 4.297 1.00 0.00 H new ATOM 0 HB THR A 5 -3.171 -2.456 4.722 1.00 0.00 H new ATOM 0 HG1 THR A 5 -2.551 -1.961 6.845 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.024 -1.276 4.843 1.00 0.00 H new ATOM 0 HG22 THR A 5 -1.916 -0.852 3.362 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.872 0.284 4.731 1.00 0.00 H new ATOM 82 N ASN A 6 -4.704 -0.722 2.078 1.00 0.00 N ATOM 83 CA ASN A 6 -5.115 -1.279 0.798 1.00 0.00 C ATOM 84 C ASN A 6 -4.151 -0.850 -0.293 1.00 0.00 C ATOM 85 O ASN A 6 -3.552 0.233 -0.228 1.00 0.00 O ATOM 86 CB ASN A 6 -6.566 -0.871 0.445 1.00 0.00 C ATOM 87 CG ASN A 6 -6.749 0.611 0.172 1.00 0.00 C ATOM 88 OD1 ASN A 6 -6.612 1.068 -0.965 1.00 0.00 O ATOM 89 ND2 ASN A 6 -7.067 1.371 1.202 1.00 0.00 N ATOM 0 H ASN A 6 -4.290 0.209 2.024 1.00 0.00 H new ATOM 0 HA ASN A 6 -5.092 -2.366 0.877 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.886 -1.432 -0.433 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -7.222 -1.161 1.265 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -7.208 2.373 1.072 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.172 0.957 2.128 1.00 0.00 H new ATOM 96 N CYS A 7 -3.990 -1.704 -1.269 1.00 0.00 N ATOM 97 CA CYS A 7 -3.065 -1.500 -2.361 1.00 0.00 C ATOM 98 C CYS A 7 -3.589 -0.465 -3.368 1.00 0.00 C ATOM 99 O CYS A 7 -2.791 0.214 -4.028 1.00 0.00 O ATOM 100 CB CYS A 7 -2.782 -2.844 -3.059 1.00 0.00 C ATOM 101 SG CYS A 7 -1.284 -2.868 -4.106 1.00 0.00 S ATOM 0 H CYS A 7 -4.508 -2.581 -1.332 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.136 -1.104 -1.950 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.688 -3.619 -2.298 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.642 -3.105 -3.675 1.00 0.00 H new ATOM 106 N CYS A 8 -4.922 -0.303 -3.448 1.00 0.00 N ATOM 107 CA CYS A 8 -5.538 0.634 -4.398 1.00 0.00 C ATOM 108 C CYS A 8 -5.038 2.024 -4.125 1.00 0.00 C ATOM 109 O CYS A 8 -4.448 2.676 -4.991 1.00 0.00 O ATOM 110 CB CYS A 8 -7.077 0.621 -4.292 1.00 0.00 C ATOM 111 SG CYS A 8 -7.952 1.554 -5.628 1.00 0.00 S ATOM 0 H CYS A 8 -5.590 -0.809 -2.866 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.262 0.320 -5.405 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.420 -0.414 -4.306 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.365 1.039 -3.327 1.00 0.00 H new ATOM 116 N ALA A 9 -5.224 2.454 -2.905 1.00 0.00 N ATOM 117 CA ALA A 9 -4.798 3.761 -2.473 1.00 0.00 C ATOM 118 C ALA A 9 -3.386 3.698 -1.916 1.00 0.00 C ATOM 119 O ALA A 9 -2.980 4.549 -1.127 1.00 0.00 O ATOM 120 CB ALA A 9 -5.760 4.318 -1.442 1.00 0.00 C ATOM 0 H ALA A 9 -5.679 1.904 -2.177 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.797 4.430 -3.333 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.423 5.306 -1.126 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.756 4.396 -1.878 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.793 3.653 -0.579 1.00 0.00 H new ATOM 126 N GLY A 10 -2.640 2.693 -2.327 1.00 0.00 N ATOM 127 CA GLY A 10 -1.310 2.539 -1.842 1.00 0.00 C ATOM 128 C GLY A 10 -0.392 3.552 -2.413 1.00 0.00 C ATOM 129 O GLY A 10 -0.498 3.898 -3.572 1.00 0.00 O ATOM 0 H GLY A 10 -2.942 1.981 -2.992 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.309 2.620 -0.755 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.947 1.541 -2.088 1.00 0.00 H new ATOM 133 N THR A 11 0.486 4.010 -1.613 1.00 0.00 N ATOM 134 CA THR A 11 1.425 5.038 -1.995 1.00 0.00 C ATOM 135 C THR A 11 2.533 4.479 -2.893 1.00 0.00 C ATOM 136 O THR A 11 3.272 3.584 -2.481 1.00 0.00 O ATOM 137 CB THR A 11 2.051 5.667 -0.739 1.00 0.00 C ATOM 138 OG1 THR A 11 0.997 6.013 0.190 1.00 0.00 O ATOM 139 CG2 THR A 11 2.845 6.919 -1.094 1.00 0.00 C ATOM 0 H THR A 11 0.592 3.689 -0.651 1.00 0.00 H new ATOM 0 HA THR A 11 0.880 5.796 -2.557 1.00 0.00 H new ATOM 0 HB THR A 11 2.732 4.945 -0.288 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.388 6.413 0.994 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.277 7.345 -0.188 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.643 6.659 -1.789 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.183 7.650 -1.558 1.00 0.00 H new ATOM 147 N LYS A 12 2.596 4.977 -4.128 1.00 0.00 N ATOM 148 CA LYS A 12 3.649 4.636 -5.083 1.00 0.00 C ATOM 149 C LYS A 12 5.008 4.876 -4.435 1.00 0.00 C ATOM 150 O LYS A 12 5.296 5.991 -3.986 1.00 0.00 O ATOM 151 CB LYS A 12 3.504 5.509 -6.346 1.00 0.00 C ATOM 152 CG LYS A 12 4.611 5.328 -7.381 1.00 0.00 C ATOM 153 CD LYS A 12 4.619 6.458 -8.409 1.00 0.00 C ATOM 154 CE LYS A 12 3.448 6.363 -9.378 1.00 0.00 C ATOM 155 NZ LYS A 12 3.372 7.547 -10.261 1.00 0.00 N ATOM 0 H LYS A 12 1.910 5.635 -4.497 1.00 0.00 H new ATOM 0 HA LYS A 12 3.565 3.587 -5.367 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.546 5.286 -6.816 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.475 6.556 -6.045 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.577 5.289 -6.877 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.479 4.374 -7.891 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.584 7.417 -7.892 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.554 6.431 -8.968 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.549 5.463 -9.984 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.518 6.267 -8.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.467 7.540 -10.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.438 8.412 -9.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.157 7.523 -10.943 1.00 0.00 H new ATOM 169 N GLY A 13 5.805 3.839 -4.344 1.00 0.00 N ATOM 170 CA GLY A 13 7.086 3.947 -3.708 1.00 0.00 C ATOM 171 C GLY A 13 7.117 3.081 -2.485 1.00 0.00 C ATOM 172 O GLY A 13 8.158 2.517 -2.121 1.00 0.00 O ATOM 0 H GLY A 13 5.584 2.911 -4.705 1.00 0.00 H new ATOM 0 HA2 GLY A 13 7.873 3.645 -4.399 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.282 4.984 -3.436 1.00 0.00 H new ATOM 176 N CYS A 14 5.973 2.937 -1.873 1.00 0.00 N ATOM 177 CA CYS A 14 5.828 2.115 -0.709 1.00 0.00 C ATOM 178 C CYS A 14 5.452 0.722 -1.148 1.00 0.00 C ATOM 179 O CYS A 14 4.514 0.534 -1.924 1.00 0.00 O ATOM 180 CB CYS A 14 4.766 2.679 0.250 1.00 0.00 C ATOM 181 SG CYS A 14 5.336 4.008 1.392 1.00 0.00 S ATOM 0 H CYS A 14 5.110 3.392 -2.173 1.00 0.00 H new ATOM 0 HA CYS A 14 6.774 2.096 -0.167 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.938 3.067 -0.343 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.372 1.857 0.848 1.00 0.00 H new ATOM 186 N LYS A 15 6.197 -0.234 -0.695 1.00 0.00 N ATOM 187 CA LYS A 15 5.968 -1.604 -1.028 1.00 0.00 C ATOM 188 C LYS A 15 5.040 -2.178 -0.004 1.00 0.00 C ATOM 189 O LYS A 15 5.414 -2.329 1.159 1.00 0.00 O ATOM 190 CB LYS A 15 7.294 -2.369 -1.029 1.00 0.00 C ATOM 191 CG LYS A 15 8.355 -1.751 -1.923 1.00 0.00 C ATOM 192 CD LYS A 15 7.962 -1.822 -3.380 1.00 0.00 C ATOM 193 CE LYS A 15 8.872 -0.979 -4.238 1.00 0.00 C ATOM 194 NZ LYS A 15 8.556 0.460 -4.142 1.00 0.00 N ATOM 0 H LYS A 15 6.993 -0.084 -0.075 1.00 0.00 H new ATOM 0 HA LYS A 15 5.528 -1.686 -2.022 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.675 -2.419 -0.009 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.112 -3.394 -1.352 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.512 -0.711 -1.638 1.00 0.00 H new ATOM 0 HG3 LYS A 15 9.303 -2.268 -1.775 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.998 -2.858 -3.718 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.933 -1.484 -3.497 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.907 -1.143 -3.937 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.788 -1.299 -5.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.934 0.955 -4.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.525 0.587 -4.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.986 0.853 -3.281 1.00 0.00 H new ATOM 208 N TYR A 16 3.831 -2.448 -0.406 1.00 0.00 N ATOM 209 CA TYR A 16 2.850 -2.974 0.494 1.00 0.00 C ATOM 210 C TYR A 16 3.190 -4.381 0.822 1.00 0.00 C ATOM 211 O TYR A 16 3.231 -5.256 -0.039 1.00 0.00 O ATOM 212 CB TYR A 16 1.424 -2.753 -0.013 1.00 0.00 C ATOM 213 CG TYR A 16 1.018 -1.315 0.213 1.00 0.00 C ATOM 214 CD1 TYR A 16 1.650 -0.290 -0.476 1.00 0.00 C ATOM 215 CD2 TYR A 16 0.064 -0.972 1.158 1.00 0.00 C ATOM 216 CE1 TYR A 16 1.346 1.019 -0.244 1.00 0.00 C ATOM 217 CE2 TYR A 16 -0.245 0.353 1.404 1.00 0.00 C ATOM 218 CZ TYR A 16 0.404 1.342 0.695 1.00 0.00 C ATOM 219 OH TYR A 16 0.118 2.671 0.931 1.00 0.00 O ATOM 0 H TYR A 16 3.501 -2.310 -1.361 1.00 0.00 H new ATOM 0 HA TYR A 16 2.873 -2.420 1.433 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.364 -2.995 -1.074 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.736 -3.421 0.506 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.400 -0.534 -1.213 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.444 -1.749 1.709 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.847 1.798 -0.799 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.988 0.611 2.144 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.814 2.759 1.220 1.00 0.00 H new ATOM 229 N PHE A 17 3.483 -4.556 2.054 1.00 0.00 N ATOM 230 CA PHE A 17 4.084 -5.720 2.576 1.00 0.00 C ATOM 231 C PHE A 17 3.391 -6.188 3.830 1.00 0.00 C ATOM 232 O PHE A 17 2.844 -5.388 4.612 1.00 0.00 O ATOM 233 CB PHE A 17 5.568 -5.358 2.753 1.00 0.00 C ATOM 234 CG PHE A 17 6.346 -5.939 3.886 1.00 0.00 C ATOM 235 CD1 PHE A 17 7.045 -7.121 3.773 1.00 0.00 C ATOM 236 CD2 PHE A 17 6.432 -5.221 5.062 1.00 0.00 C ATOM 237 CE1 PHE A 17 7.816 -7.569 4.830 1.00 0.00 C ATOM 238 CE2 PHE A 17 7.177 -5.659 6.109 1.00 0.00 C ATOM 239 CZ PHE A 17 7.877 -6.830 6.003 1.00 0.00 C ATOM 0 H PHE A 17 3.299 -3.849 2.766 1.00 0.00 H new ATOM 0 HA PHE A 17 3.993 -6.581 1.914 1.00 0.00 H new ATOM 0 HB2 PHE A 17 6.081 -5.634 1.832 1.00 0.00 H new ATOM 0 HB3 PHE A 17 5.629 -4.273 2.840 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.991 -7.696 2.861 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.894 -4.289 5.151 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.370 -8.492 4.743 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.217 -5.085 7.023 1.00 0.00 H new ATOM 0 HZ PHE A 17 8.476 -7.179 6.831 1.00 0.00 H new ATOM 249 N SER A 18 3.348 -7.464 3.976 1.00 0.00 N ATOM 250 CA SER A 18 2.742 -8.084 5.084 1.00 0.00 C ATOM 251 C SER A 18 3.814 -8.454 6.107 1.00 0.00 C ATOM 252 O SER A 18 4.951 -8.801 5.733 1.00 0.00 O ATOM 253 CB SER A 18 2.001 -9.293 4.579 1.00 0.00 C ATOM 254 OG SER A 18 2.849 -10.148 3.850 1.00 0.00 O ATOM 0 H SER A 18 3.747 -8.119 3.304 1.00 0.00 H new ATOM 0 HA SER A 18 2.037 -7.419 5.583 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.571 -9.836 5.421 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.172 -8.976 3.947 1.00 0.00 H new ATOM 0 HG SER A 18 2.857 -11.035 4.267 1.00 0.00 H new ATOM 260 N ASP A 19 3.437 -8.420 7.381 1.00 0.00 N ATOM 261 CA ASP A 19 4.364 -8.609 8.517 1.00 0.00 C ATOM 262 C ASP A 19 4.992 -9.996 8.555 1.00 0.00 C ATOM 263 O ASP A 19 5.966 -10.216 9.260 1.00 0.00 O ATOM 264 CB ASP A 19 3.681 -8.288 9.864 1.00 0.00 C ATOM 265 CG ASP A 19 2.931 -9.458 10.483 1.00 0.00 C ATOM 266 OD1 ASP A 19 1.792 -9.736 10.059 1.00 0.00 O ATOM 267 OD2 ASP A 19 3.457 -10.093 11.431 1.00 0.00 O ATOM 0 H ASP A 19 2.472 -8.259 7.668 1.00 0.00 H new ATOM 0 HA ASP A 19 5.176 -7.899 8.358 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.438 -7.944 10.569 1.00 0.00 H new ATOM 0 HB3 ASP A 19 2.984 -7.463 9.717 1.00 0.00 H new ATOM 272 N ASP A 20 4.457 -10.916 7.776 1.00 0.00 N ATOM 273 CA ASP A 20 5.012 -12.268 7.688 1.00 0.00 C ATOM 274 C ASP A 20 6.216 -12.291 6.746 1.00 0.00 C ATOM 275 O ASP A 20 6.847 -13.330 6.541 1.00 0.00 O ATOM 276 CB ASP A 20 3.959 -13.290 7.240 1.00 0.00 C ATOM 277 CG ASP A 20 3.531 -13.124 5.805 1.00 0.00 C ATOM 278 OD1 ASP A 20 2.805 -12.165 5.504 1.00 0.00 O ATOM 279 OD2 ASP A 20 3.874 -13.966 4.963 1.00 0.00 O ATOM 0 H ASP A 20 3.637 -10.759 7.191 1.00 0.00 H new ATOM 0 HA ASP A 20 5.340 -12.554 8.688 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.358 -14.295 7.378 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.084 -13.204 7.884 1.00 0.00 H new ATOM 284 N GLY A 21 6.522 -11.139 6.181 1.00 0.00 N ATOM 285 CA GLY A 21 7.670 -11.005 5.339 1.00 0.00 C ATOM 286 C GLY A 21 7.336 -11.220 3.895 1.00 0.00 C ATOM 287 O GLY A 21 8.134 -11.771 3.149 1.00 0.00 O ATOM 0 H GLY A 21 5.980 -10.283 6.298 1.00 0.00 H new ATOM 0 HA2 GLY A 21 8.100 -10.012 5.468 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.430 -11.723 5.646 1.00 0.00 H new ATOM 291 N THR A 22 6.175 -10.782 3.485 1.00 0.00 N ATOM 292 CA THR A 22 5.765 -10.978 2.119 1.00 0.00 C ATOM 293 C THR A 22 5.455 -9.651 1.424 1.00 0.00 C ATOM 294 O THR A 22 4.646 -8.854 1.901 1.00 0.00 O ATOM 295 CB THR A 22 4.546 -11.937 2.031 1.00 0.00 C ATOM 296 OG1 THR A 22 4.877 -13.200 2.647 1.00 0.00 O ATOM 297 CG2 THR A 22 4.138 -12.184 0.581 1.00 0.00 C ATOM 0 H THR A 22 5.501 -10.291 4.072 1.00 0.00 H new ATOM 0 HA THR A 22 6.603 -11.439 1.597 1.00 0.00 H new ATOM 0 HB THR A 22 3.711 -11.468 2.553 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.328 -13.327 3.449 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.282 -12.859 0.554 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.869 -11.237 0.113 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.971 -12.632 0.040 1.00 0.00 H new ATOM 305 N PHE A 23 6.163 -9.389 0.342 1.00 0.00 N ATOM 306 CA PHE A 23 5.875 -8.260 -0.497 1.00 0.00 C ATOM 307 C PHE A 23 4.600 -8.559 -1.280 1.00 0.00 C ATOM 308 O PHE A 23 4.505 -9.590 -1.966 1.00 0.00 O ATOM 309 CB PHE A 23 7.047 -8.011 -1.457 1.00 0.00 C ATOM 310 CG PHE A 23 6.727 -7.077 -2.602 1.00 0.00 C ATOM 311 CD1 PHE A 23 6.600 -5.719 -2.396 1.00 0.00 C ATOM 312 CD2 PHE A 23 6.550 -7.573 -3.885 1.00 0.00 C ATOM 313 CE1 PHE A 23 6.302 -4.874 -3.445 1.00 0.00 C ATOM 314 CE2 PHE A 23 6.254 -6.733 -4.936 1.00 0.00 C ATOM 315 CZ PHE A 23 6.129 -5.381 -4.715 1.00 0.00 C ATOM 0 H PHE A 23 6.950 -9.956 0.027 1.00 0.00 H new ATOM 0 HA PHE A 23 5.735 -7.364 0.108 1.00 0.00 H new ATOM 0 HB2 PHE A 23 7.883 -7.600 -0.891 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.377 -8.967 -1.865 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.735 -5.313 -1.404 1.00 0.00 H new ATOM 0 HD2 PHE A 23 6.646 -8.634 -4.063 1.00 0.00 H new ATOM 0 HE1 PHE A 23 6.204 -3.813 -3.271 1.00 0.00 H new ATOM 0 HE2 PHE A 23 6.121 -7.134 -5.930 1.00 0.00 H new ATOM 0 HZ PHE A 23 5.896 -4.718 -5.535 1.00 0.00 H new ATOM 325 N VAL A 24 3.633 -7.697 -1.167 1.00 0.00 N ATOM 326 CA VAL A 24 2.384 -7.888 -1.845 1.00 0.00 C ATOM 327 C VAL A 24 2.367 -7.116 -3.164 1.00 0.00 C ATOM 328 O VAL A 24 2.277 -7.724 -4.231 1.00 0.00 O ATOM 329 CB VAL A 24 1.167 -7.485 -0.961 1.00 0.00 C ATOM 330 CG1 VAL A 24 -0.149 -7.831 -1.649 1.00 0.00 C ATOM 331 CG2 VAL A 24 1.245 -8.155 0.408 1.00 0.00 C ATOM 0 H VAL A 24 3.686 -6.847 -0.606 1.00 0.00 H new ATOM 0 HA VAL A 24 2.291 -8.953 -2.056 1.00 0.00 H new ATOM 0 HB VAL A 24 1.203 -6.405 -0.819 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.982 -7.539 -1.009 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.215 -7.298 -2.597 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.192 -8.905 -1.833 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.384 -7.859 1.008 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.245 -9.238 0.284 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.161 -7.848 0.912 1.00 0.00 H new ATOM 341 N CYS A 25 2.504 -5.800 -3.107 1.00 0.00 N ATOM 342 CA CYS A 25 2.416 -4.988 -4.319 1.00 0.00 C ATOM 343 C CYS A 25 3.022 -3.604 -4.126 1.00 0.00 C ATOM 344 O CYS A 25 3.234 -3.155 -2.993 1.00 0.00 O ATOM 345 CB CYS A 25 0.945 -4.850 -4.739 1.00 0.00 C ATOM 346 SG CYS A 25 -0.199 -4.423 -3.373 1.00 0.00 S ATOM 0 H CYS A 25 2.674 -5.274 -2.250 1.00 0.00 H new ATOM 0 HA CYS A 25 2.986 -5.494 -5.098 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.871 -4.084 -5.511 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.619 -5.788 -5.189 1.00 0.00 H new ATOM 351 N GLU A 26 3.337 -2.962 -5.236 1.00 0.00 N ATOM 352 CA GLU A 26 3.812 -1.590 -5.256 1.00 0.00 C ATOM 353 C GLU A 26 2.592 -0.677 -5.161 1.00 0.00 C ATOM 354 O GLU A 26 1.504 -1.052 -5.628 1.00 0.00 O ATOM 355 CB GLU A 26 4.560 -1.344 -6.584 1.00 0.00 C ATOM 356 CG GLU A 26 4.918 0.112 -6.888 1.00 0.00 C ATOM 357 CD GLU A 26 6.093 0.621 -6.096 1.00 0.00 C ATOM 358 OE1 GLU A 26 5.950 0.923 -4.897 1.00 0.00 O ATOM 359 OE2 GLU A 26 7.201 0.739 -6.667 1.00 0.00 O ATOM 0 H GLU A 26 3.269 -3.384 -6.162 1.00 0.00 H new ATOM 0 HA GLU A 26 4.491 -1.392 -4.427 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.479 -1.930 -6.575 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.947 -1.725 -7.400 1.00 0.00 H new ATOM 0 HG2 GLU A 26 5.137 0.209 -7.951 1.00 0.00 H new ATOM 0 HG3 GLU A 26 4.052 0.741 -6.683 1.00 0.00 H new ATOM 366 N GLY A 27 2.767 0.487 -4.557 1.00 0.00 N ATOM 367 CA GLY A 27 1.684 1.438 -4.416 1.00 0.00 C ATOM 368 C GLY A 27 1.088 1.866 -5.752 1.00 0.00 C ATOM 369 O GLY A 27 1.808 2.285 -6.667 1.00 0.00 O ATOM 0 H GLY A 27 3.653 0.794 -4.156 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.900 0.998 -3.799 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.048 2.319 -3.888 1.00 0.00 H new ATOM 373 N GLU A 28 -0.218 1.745 -5.863 1.00 0.00 N ATOM 374 CA GLU A 28 -0.938 2.061 -7.085 1.00 0.00 C ATOM 375 C GLU A 28 -1.260 3.545 -7.230 1.00 0.00 C ATOM 376 O GLU A 28 -1.506 4.031 -8.339 1.00 0.00 O ATOM 377 CB GLU A 28 -2.219 1.253 -7.139 1.00 0.00 C ATOM 378 CG GLU A 28 -2.047 -0.095 -7.774 1.00 0.00 C ATOM 379 CD GLU A 28 -1.669 0.030 -9.217 1.00 0.00 C ATOM 380 OE1 GLU A 28 -2.563 0.288 -10.053 1.00 0.00 O ATOM 381 OE2 GLU A 28 -0.472 -0.121 -9.544 1.00 0.00 O ATOM 0 H GLU A 28 -0.817 1.422 -5.103 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.282 1.801 -7.916 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.601 1.123 -6.126 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.971 1.814 -7.694 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -1.279 -0.655 -7.241 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.974 -0.662 -7.686 1.00 0.00 H new ATOM 388 N SER A 29 -1.259 4.251 -6.146 1.00 0.00 N ATOM 389 CA SER A 29 -1.616 5.627 -6.144 1.00 0.00 C ATOM 390 C SER A 29 -0.394 6.520 -6.106 1.00 0.00 C ATOM 391 O SER A 29 0.509 6.335 -5.286 1.00 0.00 O ATOM 392 CB SER A 29 -2.496 5.908 -4.956 1.00 0.00 C ATOM 393 OG SER A 29 -3.741 5.238 -5.079 1.00 0.00 O ATOM 0 H SER A 29 -1.007 3.882 -5.229 1.00 0.00 H new ATOM 0 HA SER A 29 -2.154 5.844 -7.067 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.995 5.587 -4.043 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.663 6.981 -4.868 1.00 0.00 H new ATOM 0 HG SER A 29 -3.605 4.273 -4.976 1.00 0.00 H new ATOM 399 N ASP A 30 -0.377 7.476 -6.983 1.00 0.00 N ATOM 400 CA ASP A 30 0.695 8.435 -7.047 1.00 0.00 C ATOM 401 C ASP A 30 0.476 9.483 -5.969 1.00 0.00 C ATOM 402 O ASP A 30 -0.662 9.882 -5.719 1.00 0.00 O ATOM 403 CB ASP A 30 0.702 9.116 -8.419 1.00 0.00 C ATOM 404 CG ASP A 30 1.805 10.134 -8.550 1.00 0.00 C ATOM 405 OD1 ASP A 30 2.940 9.741 -8.834 1.00 0.00 O ATOM 406 OD2 ASP A 30 1.565 11.336 -8.347 1.00 0.00 O ATOM 0 H ASP A 30 -1.108 7.618 -7.680 1.00 0.00 H new ATOM 0 HA ASP A 30 1.649 7.930 -6.894 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.815 8.360 -9.196 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -0.259 9.603 -8.585 1.00 0.00 H new ATOM 411 N PRO A 31 1.550 9.928 -5.295 1.00 0.00 N ATOM 412 CA PRO A 31 1.475 10.957 -4.241 1.00 0.00 C ATOM 413 C PRO A 31 0.821 12.286 -4.691 1.00 0.00 C ATOM 414 O PRO A 31 0.519 13.146 -3.850 1.00 0.00 O ATOM 415 CB PRO A 31 2.947 11.197 -3.883 1.00 0.00 C ATOM 416 CG PRO A 31 3.621 9.922 -4.223 1.00 0.00 C ATOM 417 CD PRO A 31 2.935 9.425 -5.455 1.00 0.00 C ATOM 0 HA PRO A 31 0.847 10.618 -3.417 1.00 0.00 H new ATOM 0 HB2 PRO A 31 3.363 12.030 -4.450 1.00 0.00 H new ATOM 0 HB3 PRO A 31 3.065 11.440 -2.827 1.00 0.00 H new ATOM 0 HG2 PRO A 31 4.685 10.076 -4.401 1.00 0.00 H new ATOM 0 HG3 PRO A 31 3.535 9.203 -3.408 1.00 0.00 H new ATOM 0 HD2 PRO A 31 3.402 9.812 -6.360 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.964 8.337 -5.521 1.00 0.00 H new ATOM 425 N ARG A 32 0.632 12.468 -5.995 1.00 0.00 N ATOM 426 CA ARG A 32 0.021 13.670 -6.530 1.00 0.00 C ATOM 427 C ARG A 32 -1.236 13.342 -7.342 1.00 0.00 C ATOM 428 O ARG A 32 -1.809 14.223 -7.980 1.00 0.00 O ATOM 429 CB ARG A 32 1.014 14.407 -7.423 1.00 0.00 C ATOM 430 CG ARG A 32 2.296 14.810 -6.729 1.00 0.00 C ATOM 431 CD ARG A 32 3.495 14.566 -7.621 1.00 0.00 C ATOM 432 NE ARG A 32 3.710 13.132 -7.886 1.00 0.00 N ATOM 433 CZ ARG A 32 4.904 12.535 -7.905 1.00 0.00 C ATOM 434 NH1 ARG A 32 5.994 13.190 -7.528 1.00 0.00 N ATOM 435 NH2 ARG A 32 5.006 11.268 -8.253 1.00 0.00 N ATOM 0 H ARG A 32 0.899 11.786 -6.705 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.263 14.301 -5.688 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.260 13.772 -8.274 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.533 15.301 -7.820 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.250 15.864 -6.456 1.00 0.00 H new ATOM 0 HG3 ARG A 32 2.406 14.245 -5.803 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.356 15.091 -8.566 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.386 14.984 -7.152 1.00 0.00 H new ATOM 0 HE ARG A 32 2.889 12.555 -8.068 1.00 0.00 H new ATOM 0 HH11 ARG A 32 5.925 14.160 -7.220 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.901 12.724 -7.547 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.171 10.741 -8.509 1.00 0.00 H new ATOM 0 HH22 ARG A 32 5.920 10.815 -8.267 1.00 0.00 H new ATOM 449 N ASN A 33 -1.675 12.099 -7.313 1.00 0.00 N ATOM 450 CA ASN A 33 -2.827 11.714 -8.118 1.00 0.00 C ATOM 451 C ASN A 33 -4.135 11.881 -7.349 1.00 0.00 C ATOM 452 O ASN A 33 -4.191 11.633 -6.140 1.00 0.00 O ATOM 453 CB ASN A 33 -2.692 10.271 -8.720 1.00 0.00 C ATOM 454 CG ASN A 33 -3.243 9.103 -7.859 1.00 0.00 C ATOM 455 OD1 ASN A 33 -3.205 9.117 -6.627 1.00 0.00 O ATOM 456 ND2 ASN A 33 -3.720 8.075 -8.515 1.00 0.00 N ATOM 0 H ASN A 33 -1.265 11.350 -6.755 1.00 0.00 H new ATOM 0 HA ASN A 33 -2.852 12.401 -8.964 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.203 10.255 -9.683 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -1.637 10.081 -8.916 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -4.070 7.263 -8.006 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -3.741 8.086 -9.535 1.00 0.00 H new ATOM 463 N PRO A 34 -5.172 12.397 -7.998 1.00 0.00 N ATOM 464 CA PRO A 34 -6.499 12.422 -7.416 1.00 0.00 C ATOM 465 C PRO A 34 -7.100 11.020 -7.507 1.00 0.00 C ATOM 466 O PRO A 34 -7.218 10.451 -8.610 1.00 0.00 O ATOM 467 CB PRO A 34 -7.268 13.411 -8.295 1.00 0.00 C ATOM 468 CG PRO A 34 -6.552 13.422 -9.603 1.00 0.00 C ATOM 469 CD PRO A 34 -5.123 13.048 -9.326 1.00 0.00 C ATOM 0 HA PRO A 34 -6.519 12.714 -6.366 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -8.306 13.102 -8.418 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -7.283 14.405 -7.847 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -7.007 12.716 -10.298 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -6.610 14.407 -10.066 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -4.733 12.372 -10.087 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.476 13.925 -9.317 1.00 0.00 H new ATOM 477 N LYS A 35 -7.451 10.455 -6.390 1.00 0.00 N ATOM 478 CA LYS A 35 -7.902 9.078 -6.352 1.00 0.00 C ATOM 479 C LYS A 35 -9.215 8.945 -5.622 1.00 0.00 C ATOM 480 O LYS A 35 -9.614 9.839 -4.870 1.00 0.00 O ATOM 481 CB LYS A 35 -6.833 8.188 -5.712 1.00 0.00 C ATOM 482 CG LYS A 35 -6.218 8.778 -4.457 1.00 0.00 C ATOM 483 CD LYS A 35 -5.062 7.944 -3.966 1.00 0.00 C ATOM 484 CE LYS A 35 -4.088 8.758 -3.128 1.00 0.00 C ATOM 485 NZ LYS A 35 -3.528 9.910 -3.881 1.00 0.00 N ATOM 0 H LYS A 35 -7.437 10.922 -5.483 1.00 0.00 H new ATOM 0 HA LYS A 35 -8.065 8.749 -7.378 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -7.275 7.222 -5.469 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.043 8.003 -6.440 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.876 9.793 -4.660 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.976 8.847 -3.677 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.441 7.111 -3.374 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.536 7.515 -4.819 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.596 9.122 -2.235 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.274 8.115 -2.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.592 10.152 -3.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -3.437 9.657 -4.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.163 10.728 -3.786 1.00 0.00 H new ATOM 499 N ALA A 36 -9.872 7.838 -5.835 1.00 0.00 N ATOM 500 CA ALA A 36 -11.150 7.570 -5.235 1.00 0.00 C ATOM 501 C ALA A 36 -11.242 6.102 -4.831 1.00 0.00 C ATOM 502 O ALA A 36 -12.247 5.431 -5.076 1.00 0.00 O ATOM 503 CB ALA A 36 -12.269 7.937 -6.205 1.00 0.00 C ATOM 0 H ALA A 36 -9.531 7.088 -6.437 1.00 0.00 H new ATOM 0 HA ALA A 36 -11.259 8.179 -4.338 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -13.234 7.731 -5.742 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -12.204 8.997 -6.451 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -12.170 7.346 -7.116 1.00 0.00 H new ATOM 509 N CYS A 37 -10.202 5.606 -4.208 1.00 0.00 N ATOM 510 CA CYS A 37 -10.189 4.222 -3.772 1.00 0.00 C ATOM 511 C CYS A 37 -10.977 4.090 -2.487 1.00 0.00 C ATOM 512 O CYS A 37 -11.045 5.033 -1.687 1.00 0.00 O ATOM 513 CB CYS A 37 -8.758 3.702 -3.579 1.00 0.00 C ATOM 514 SG CYS A 37 -7.796 3.533 -5.129 1.00 0.00 S ATOM 0 H CYS A 37 -9.356 6.132 -3.990 1.00 0.00 H new ATOM 0 HA CYS A 37 -10.653 3.614 -4.549 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -8.227 4.377 -2.908 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -8.801 2.731 -3.085 1.00 0.00 H new ATOM 519 N THR A 38 -11.588 2.952 -2.304 1.00 0.00 N ATOM 520 CA THR A 38 -12.395 2.700 -1.150 1.00 0.00 C ATOM 521 C THR A 38 -11.505 2.340 0.066 1.00 0.00 C ATOM 522 O THR A 38 -10.267 2.351 -0.020 1.00 0.00 O ATOM 523 CB THR A 38 -13.459 1.591 -1.451 1.00 0.00 C ATOM 524 OG1 THR A 38 -14.375 1.453 -0.353 1.00 0.00 O ATOM 525 CG2 THR A 38 -12.805 0.247 -1.742 1.00 0.00 C ATOM 0 H THR A 38 -11.537 2.171 -2.958 1.00 0.00 H new ATOM 0 HA THR A 38 -12.941 3.609 -0.896 1.00 0.00 H new ATOM 0 HB THR A 38 -14.006 1.905 -2.340 1.00 0.00 H new ATOM 0 HG1 THR A 38 -15.033 0.757 -0.561 1.00 0.00 H new ATOM 0 HG21 THR A 38 -13.576 -0.496 -1.946 1.00 0.00 H new ATOM 0 HG22 THR A 38 -12.152 0.340 -2.610 1.00 0.00 H new ATOM 0 HG23 THR A 38 -12.218 -0.067 -0.879 1.00 0.00 H new ATOM 533 N LEU A 39 -12.135 2.004 1.156 1.00 0.00 N ATOM 534 CA LEU A 39 -11.469 1.737 2.405 1.00 0.00 C ATOM 535 C LEU A 39 -11.514 0.258 2.717 1.00 0.00 C ATOM 536 O LEU A 39 -11.765 -0.151 3.850 1.00 0.00 O ATOM 537 CB LEU A 39 -12.085 2.580 3.546 1.00 0.00 C ATOM 538 CG LEU A 39 -13.594 2.909 3.448 1.00 0.00 C ATOM 539 CD1 LEU A 39 -14.472 1.689 3.726 1.00 0.00 C ATOM 540 CD2 LEU A 39 -13.940 4.033 4.396 1.00 0.00 C ATOM 0 H LEU A 39 -13.149 1.905 1.205 1.00 0.00 H new ATOM 0 HA LEU A 39 -10.422 2.028 2.315 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -11.915 2.053 4.485 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -11.537 3.521 3.604 1.00 0.00 H new ATOM 0 HG LEU A 39 -13.795 3.222 2.424 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -15.522 1.970 3.645 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -14.249 0.907 3.000 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -14.272 1.318 4.731 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -15.004 4.258 4.321 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -13.704 3.733 5.417 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -13.362 4.920 4.135 1.00 0.00 H new ATOM 552 N ASN A 40 -11.331 -0.532 1.688 1.00 0.00 N ATOM 553 CA ASN A 40 -11.288 -1.984 1.826 1.00 0.00 C ATOM 554 C ASN A 40 -10.081 -2.393 2.623 1.00 0.00 C ATOM 555 O ASN A 40 -8.951 -2.305 2.155 1.00 0.00 O ATOM 556 CB ASN A 40 -11.290 -2.694 0.470 1.00 0.00 C ATOM 557 CG ASN A 40 -12.686 -3.005 -0.023 1.00 0.00 C ATOM 558 OD1 ASN A 40 -13.633 -2.259 0.229 1.00 0.00 O ATOM 559 ND2 ASN A 40 -12.829 -4.104 -0.719 1.00 0.00 N ATOM 0 H ASN A 40 -11.207 -0.198 0.732 1.00 0.00 H new ATOM 0 HA ASN A 40 -12.192 -2.287 2.353 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -10.781 -2.069 -0.264 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -10.722 -3.621 0.549 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -13.749 -4.368 -1.073 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -12.021 -4.697 -0.908 1.00 0.00 H new ATOM 566 N CYS A 41 -10.328 -2.784 3.831 1.00 0.00 N ATOM 567 CA CYS A 41 -9.298 -3.171 4.749 1.00 0.00 C ATOM 568 C CYS A 41 -8.725 -4.524 4.364 1.00 0.00 C ATOM 569 O CYS A 41 -9.432 -5.536 4.407 1.00 0.00 O ATOM 570 CB CYS A 41 -9.891 -3.208 6.154 1.00 0.00 C ATOM 571 SG CYS A 41 -11.119 -1.872 6.463 1.00 0.00 S ATOM 0 H CYS A 41 -11.270 -2.846 4.218 1.00 0.00 H new ATOM 0 HA CYS A 41 -8.481 -2.450 4.719 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -10.369 -4.175 6.314 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -9.085 -3.126 6.883 1.00 0.00 H new ATOM 576 N ASP A 42 -7.472 -4.531 3.941 1.00 0.00 N ATOM 577 CA ASP A 42 -6.780 -5.755 3.542 1.00 0.00 C ATOM 578 C ASP A 42 -6.032 -6.324 4.748 1.00 0.00 C ATOM 579 O ASP A 42 -4.947 -5.853 5.081 1.00 0.00 O ATOM 580 CB ASP A 42 -5.778 -5.442 2.418 1.00 0.00 C ATOM 581 CG ASP A 42 -5.424 -6.632 1.575 1.00 0.00 C ATOM 582 OD1 ASP A 42 -4.797 -7.581 2.077 1.00 0.00 O ATOM 583 OD2 ASP A 42 -5.787 -6.645 0.369 1.00 0.00 O ATOM 0 H ASP A 42 -6.901 -3.689 3.863 1.00 0.00 H new ATOM 0 HA ASP A 42 -7.507 -6.483 3.182 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -6.196 -4.666 1.777 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.867 -5.036 2.858 1.00 0.00 H new ATOM 588 N PRO A 43 -6.588 -7.367 5.414 1.00 0.00 N ATOM 589 CA PRO A 43 -6.023 -7.923 6.655 1.00 0.00 C ATOM 590 C PRO A 43 -4.764 -8.752 6.405 1.00 0.00 C ATOM 591 O PRO A 43 -4.120 -9.257 7.346 1.00 0.00 O ATOM 592 CB PRO A 43 -7.150 -8.820 7.205 1.00 0.00 C ATOM 593 CG PRO A 43 -8.331 -8.586 6.316 1.00 0.00 C ATOM 594 CD PRO A 43 -7.789 -8.098 5.009 1.00 0.00 C ATOM 0 HA PRO A 43 -5.716 -7.134 7.341 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -6.855 -9.869 7.194 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.383 -8.565 8.239 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.902 -9.504 6.180 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -9.007 -7.852 6.754 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.554 -8.922 4.335 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -8.500 -7.454 4.490 1.00 0.00 H new ATOM 602 N ARG A 44 -4.426 -8.902 5.155 1.00 0.00 N ATOM 603 CA ARG A 44 -3.260 -9.631 4.772 1.00 0.00 C ATOM 604 C ARG A 44 -2.063 -8.688 4.756 1.00 0.00 C ATOM 605 O ARG A 44 -0.966 -9.073 5.128 1.00 0.00 O ATOM 606 CB ARG A 44 -3.475 -10.262 3.405 1.00 0.00 C ATOM 607 CG ARG A 44 -2.458 -11.312 3.013 1.00 0.00 C ATOM 608 CD ARG A 44 -2.844 -11.963 1.696 1.00 0.00 C ATOM 609 NE ARG A 44 -4.148 -12.660 1.768 1.00 0.00 N ATOM 610 CZ ARG A 44 -5.169 -12.472 0.920 1.00 0.00 C ATOM 611 NH1 ARG A 44 -5.144 -11.465 0.063 1.00 0.00 N ATOM 612 NH2 ARG A 44 -6.238 -13.260 0.976 1.00 0.00 N ATOM 0 H ARG A 44 -4.957 -8.519 4.373 1.00 0.00 H new ATOM 0 HA ARG A 44 -3.067 -10.430 5.488 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -4.467 -10.714 3.383 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -3.467 -9.473 2.653 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.472 -10.856 2.925 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.390 -12.070 3.794 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -2.885 -11.202 0.917 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -2.071 -12.675 1.406 1.00 0.00 H new ATOM 0 HE ARG A 44 -4.280 -13.335 2.521 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -4.347 -10.829 0.046 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.922 -11.324 -0.581 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -6.283 -14.010 1.666 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -7.013 -13.114 0.329 1.00 0.00 H new ATOM 626 N ILE A 45 -2.302 -7.445 4.378 1.00 0.00 N ATOM 627 CA ILE A 45 -1.251 -6.451 4.285 1.00 0.00 C ATOM 628 C ILE A 45 -1.059 -5.779 5.636 1.00 0.00 C ATOM 629 O ILE A 45 -2.014 -5.576 6.386 1.00 0.00 O ATOM 630 CB ILE A 45 -1.576 -5.391 3.176 1.00 0.00 C ATOM 631 CG1 ILE A 45 -1.497 -6.058 1.811 1.00 0.00 C ATOM 632 CG2 ILE A 45 -0.622 -4.190 3.226 1.00 0.00 C ATOM 633 CD1 ILE A 45 -1.914 -5.172 0.648 1.00 0.00 C ATOM 0 H ILE A 45 -3.228 -7.098 4.128 1.00 0.00 H new ATOM 0 HA ILE A 45 -0.323 -6.948 4.003 1.00 0.00 H new ATOM 0 HB ILE A 45 -2.582 -5.012 3.356 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -0.474 -6.395 1.645 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -2.128 -6.946 1.818 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -0.886 -3.483 2.440 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -0.704 -3.701 4.197 1.00 0.00 H new ATOM 0 HG23 ILE A 45 0.402 -4.532 3.077 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -1.826 -5.730 -0.284 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -2.948 -4.855 0.785 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -1.268 -4.295 0.609 1.00 0.00 H new ATOM 645 N ALA A 46 0.176 -5.492 5.968 1.00 0.00 N ATOM 646 CA ALA A 46 0.476 -4.807 7.201 1.00 0.00 C ATOM 647 C ALA A 46 0.520 -3.321 6.935 1.00 0.00 C ATOM 648 O ALA A 46 -0.334 -2.562 7.401 1.00 0.00 O ATOM 649 CB ALA A 46 1.794 -5.294 7.793 1.00 0.00 C ATOM 0 H ALA A 46 0.991 -5.723 5.400 1.00 0.00 H new ATOM 0 HA ALA A 46 -0.303 -5.022 7.932 1.00 0.00 H new ATOM 0 HB1 ALA A 46 1.995 -4.760 8.722 1.00 0.00 H new ATOM 0 HB2 ALA A 46 1.729 -6.363 7.995 1.00 0.00 H new ATOM 0 HB3 ALA A 46 2.602 -5.107 7.085 1.00 0.00 H new ATOM 655 N TYR A 47 1.484 -2.917 6.146 1.00 0.00 N ATOM 656 CA TYR A 47 1.676 -1.535 5.787 1.00 0.00 C ATOM 657 C TYR A 47 2.532 -1.462 4.545 1.00 0.00 C ATOM 658 O TYR A 47 3.082 -2.479 4.103 1.00 0.00 O ATOM 659 CB TYR A 47 2.308 -0.710 6.949 1.00 0.00 C ATOM 660 CG TYR A 47 3.292 -1.460 7.849 1.00 0.00 C ATOM 661 CD1 TYR A 47 4.490 -1.965 7.359 1.00 0.00 C ATOM 662 CD2 TYR A 47 3.013 -1.645 9.198 1.00 0.00 C ATOM 663 CE1 TYR A 47 5.377 -2.635 8.185 1.00 0.00 C ATOM 664 CE2 TYR A 47 3.893 -2.313 10.028 1.00 0.00 C ATOM 665 CZ TYR A 47 5.074 -2.806 9.519 1.00 0.00 C ATOM 666 OH TYR A 47 5.961 -3.473 10.349 1.00 0.00 O ATOM 0 H TYR A 47 2.167 -3.549 5.729 1.00 0.00 H new ATOM 0 HA TYR A 47 0.701 -1.091 5.587 1.00 0.00 H new ATOM 0 HB2 TYR A 47 2.823 0.149 6.519 1.00 0.00 H new ATOM 0 HB3 TYR A 47 1.502 -0.321 7.571 1.00 0.00 H new ATOM 0 HD1 TYR A 47 4.734 -1.833 6.315 1.00 0.00 H new ATOM 0 HD2 TYR A 47 2.090 -1.259 9.606 1.00 0.00 H new ATOM 0 HE1 TYR A 47 6.303 -3.022 7.786 1.00 0.00 H new ATOM 0 HE2 TYR A 47 3.655 -2.448 11.073 1.00 0.00 H new ATOM 0 HH TYR A 47 5.597 -3.506 11.258 1.00 0.00 H new ATOM 676 N GLY A 48 2.618 -0.304 3.969 1.00 0.00 N ATOM 677 CA GLY A 48 3.434 -0.129 2.809 1.00 0.00 C ATOM 678 C GLY A 48 4.783 0.403 3.184 1.00 0.00 C ATOM 679 O GLY A 48 4.917 1.583 3.477 1.00 0.00 O ATOM 0 H GLY A 48 2.132 0.536 4.284 1.00 0.00 H new ATOM 0 HA2 GLY A 48 3.545 -1.081 2.290 1.00 0.00 H new ATOM 0 HA3 GLY A 48 2.947 0.557 2.116 1.00 0.00 H new ATOM 683 N VAL A 49 5.770 -0.447 3.181 1.00 0.00 N ATOM 684 CA VAL A 49 7.110 -0.060 3.553 1.00 0.00 C ATOM 685 C VAL A 49 7.782 0.642 2.375 1.00 0.00 C ATOM 686 O VAL A 49 7.969 0.044 1.328 1.00 0.00 O ATOM 687 CB VAL A 49 7.972 -1.297 4.010 1.00 0.00 C ATOM 688 CG1 VAL A 49 9.427 -0.907 4.242 1.00 0.00 C ATOM 689 CG2 VAL A 49 7.401 -1.910 5.280 1.00 0.00 C ATOM 0 H VAL A 49 5.673 -1.429 2.921 1.00 0.00 H new ATOM 0 HA VAL A 49 7.042 0.621 4.401 1.00 0.00 H new ATOM 0 HB VAL A 49 7.935 -2.033 3.207 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.993 -1.784 4.556 1.00 0.00 H new ATOM 0 HG12 VAL A 49 9.850 -0.514 3.318 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.480 -0.144 5.018 1.00 0.00 H new ATOM 0 HG21 VAL A 49 8.011 -2.763 5.579 1.00 0.00 H new ATOM 0 HG22 VAL A 49 7.403 -1.166 6.076 1.00 0.00 H new ATOM 0 HG23 VAL A 49 6.379 -2.242 5.096 1.00 0.00 H new ATOM 699 N CYS A 50 8.060 1.910 2.533 1.00 0.00 N ATOM 700 CA CYS A 50 8.791 2.691 1.544 1.00 0.00 C ATOM 701 C CYS A 50 10.296 2.528 1.770 1.00 0.00 C ATOM 702 O CYS A 50 10.850 3.101 2.704 1.00 0.00 O ATOM 703 CB CYS A 50 8.415 4.190 1.624 1.00 0.00 C ATOM 704 SG CYS A 50 7.024 4.742 0.549 1.00 0.00 S ATOM 0 H CYS A 50 7.786 2.444 3.358 1.00 0.00 H new ATOM 0 HA CYS A 50 8.522 2.323 0.554 1.00 0.00 H new ATOM 0 HB2 CYS A 50 8.162 4.424 2.658 1.00 0.00 H new ATOM 0 HB3 CYS A 50 9.297 4.778 1.371 1.00 0.00 H new ATOM 709 N PRO A 51 10.975 1.715 0.952 1.00 0.00 N ATOM 710 CA PRO A 51 12.394 1.490 1.069 1.00 0.00 C ATOM 711 C PRO A 51 13.189 2.432 0.164 1.00 0.00 C ATOM 712 O PRO A 51 12.778 2.745 -0.961 1.00 0.00 O ATOM 713 CB PRO A 51 12.553 0.032 0.595 1.00 0.00 C ATOM 714 CG PRO A 51 11.242 -0.337 -0.050 1.00 0.00 C ATOM 715 CD PRO A 51 10.430 0.925 -0.141 1.00 0.00 C ATOM 0 HA PRO A 51 12.766 1.669 2.078 1.00 0.00 H new ATOM 0 HB2 PRO A 51 13.377 -0.061 -0.113 1.00 0.00 H new ATOM 0 HB3 PRO A 51 12.776 -0.629 1.432 1.00 0.00 H new ATOM 0 HG2 PRO A 51 11.405 -0.764 -1.040 1.00 0.00 H new ATOM 0 HG3 PRO A 51 10.720 -1.090 0.540 1.00 0.00 H new ATOM 0 HD2 PRO A 51 10.553 1.421 -1.104 1.00 0.00 H new ATOM 0 HD3 PRO A 51 9.364 0.734 -0.015 1.00 0.00 H new ATOM 723 N ARG A 52 14.297 2.890 0.651 1.00 0.00 N ATOM 724 CA ARG A 52 15.154 3.762 -0.115 1.00 0.00 C ATOM 725 C ARG A 52 16.304 2.940 -0.639 1.00 0.00 C ATOM 726 O ARG A 52 16.686 3.036 -1.804 1.00 0.00 O ATOM 727 CB ARG A 52 15.689 4.920 0.737 1.00 0.00 C ATOM 728 CG ARG A 52 14.616 5.780 1.390 1.00 0.00 C ATOM 729 CD ARG A 52 14.427 5.411 2.856 1.00 0.00 C ATOM 730 NE ARG A 52 15.655 5.625 3.635 1.00 0.00 N ATOM 731 CZ ARG A 52 16.150 4.782 4.559 1.00 0.00 C ATOM 732 NH1 ARG A 52 15.496 3.681 4.898 1.00 0.00 N ATOM 733 NH2 ARG A 52 17.288 5.063 5.170 1.00 0.00 N ATOM 0 H ARG A 52 14.640 2.676 1.587 1.00 0.00 H new ATOM 0 HA ARG A 52 14.581 4.199 -0.933 1.00 0.00 H new ATOM 0 HB2 ARG A 52 16.332 4.512 1.517 1.00 0.00 H new ATOM 0 HB3 ARG A 52 16.313 5.556 0.109 1.00 0.00 H new ATOM 0 HG2 ARG A 52 14.891 6.832 1.310 1.00 0.00 H new ATOM 0 HG3 ARG A 52 13.673 5.656 0.857 1.00 0.00 H new ATOM 0 HD2 ARG A 52 13.619 6.007 3.280 1.00 0.00 H new ATOM 0 HD3 ARG A 52 14.126 4.366 2.932 1.00 0.00 H new ATOM 0 HE ARG A 52 16.175 6.485 3.460 1.00 0.00 H new ATOM 0 HH11 ARG A 52 14.603 3.462 4.456 1.00 0.00 H new ATOM 0 HH12 ARG A 52 15.885 3.052 5.601 1.00 0.00 H new ATOM 0 HH21 ARG A 52 17.792 5.920 4.941 1.00 0.00 H new ATOM 0 HH22 ARG A 52 17.662 4.423 5.870 1.00 0.00 H new ATOM 747 N SER A 53 16.837 2.126 0.231 1.00 0.00 N ATOM 748 CA SER A 53 17.905 1.217 -0.050 1.00 0.00 C ATOM 749 C SER A 53 17.863 0.164 1.040 1.00 0.00 C ATOM 750 O SER A 53 17.985 -1.033 0.753 1.00 0.00 O ATOM 751 CB SER A 53 19.262 1.944 -0.056 1.00 0.00 C ATOM 752 OG SER A 53 19.284 2.986 -1.038 1.00 0.00 O ATOM 753 OXT SER A 53 17.601 0.539 2.202 1.00 0.00 O ATOM 0 H SER A 53 16.521 2.080 1.200 1.00 0.00 H new ATOM 0 HA SER A 53 17.789 0.769 -1.037 1.00 0.00 H new ATOM 0 HB2 SER A 53 19.457 2.365 0.930 1.00 0.00 H new ATOM 0 HB3 SER A 53 20.060 1.230 -0.261 1.00 0.00 H new ATOM 0 HG SER A 53 20.156 3.433 -1.021 1.00 0.00 H new TER 759 SER A 53