USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 224 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 4 CYS SG : rot -115:sc= 0.687! USER MOD Set 1.2: A 19 CYS SG : rot 131:sc= 1.07 USER MOD Set 2.1: A 9 CYS SG : rot -68:sc= -0.299! USER MOD Set 2.2: A 29 CYS SG : rot 165:sc= -3.65! USER MOD Set 3.1: A 2 CYS SG : rot -141:sc= -2.35! USER MOD Set 3.2: A 30 CYS SG : rot -23:sc= -1.35! USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 70:sc= -4.51! USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.167 X(o=-0.17,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 -0.525 -3.915 0.434 1.00 0.00 N ATOM 14 CA CYS A 2 0.184 -4.793 -0.497 1.00 0.00 C ATOM 15 C CYS A 2 -0.797 -5.579 -1.349 1.00 0.00 C ATOM 16 O CYS A 2 -1.662 -6.285 -0.831 1.00 0.00 O ATOM 17 CB CYS A 2 1.068 -5.769 0.279 1.00 0.00 C ATOM 18 SG CYS A 2 2.264 -6.520 -0.851 1.00 0.00 S ATOM 0 HA CYS A 2 0.800 -4.173 -1.148 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.588 -5.247 1.082 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.455 -6.541 0.744 1.00 0.00 H new ATOM 0 HG CYS A 2 2.410 -7.777 -0.555 1.00 0.00 H new ATOM 24 N TYR A 3 -0.645 -5.460 -2.663 1.00 0.00 N ATOM 25 CA TYR A 3 -1.507 -6.173 -3.599 1.00 0.00 C ATOM 26 C TYR A 3 -0.756 -7.369 -4.165 1.00 0.00 C ATOM 27 O TYR A 3 0.470 -7.355 -4.261 1.00 0.00 O ATOM 28 CB TYR A 3 -1.933 -5.247 -4.739 1.00 0.00 C ATOM 29 CG TYR A 3 -3.004 -5.929 -5.556 1.00 0.00 C ATOM 30 CD1 TYR A 3 -4.295 -6.073 -5.031 1.00 0.00 C ATOM 31 CD2 TYR A 3 -2.711 -6.426 -6.832 1.00 0.00 C ATOM 32 CE1 TYR A 3 -5.290 -6.710 -5.780 1.00 0.00 C ATOM 33 CE2 TYR A 3 -3.706 -7.065 -7.582 1.00 0.00 C ATOM 34 CZ TYR A 3 -4.996 -7.207 -7.056 1.00 0.00 C ATOM 35 OH TYR A 3 -5.976 -7.837 -7.793 1.00 0.00 O ATOM 0 H TYR A 3 0.066 -4.877 -3.104 1.00 0.00 H new ATOM 0 HA TYR A 3 -2.399 -6.514 -3.073 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -2.308 -4.305 -4.338 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.076 -5.007 -5.368 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.522 -5.692 -4.046 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -1.716 -6.316 -7.238 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.285 -6.819 -5.374 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.479 -7.448 -8.566 1.00 0.00 H new ATOM 0 HH TYR A 3 -5.606 -8.120 -8.655 1.00 0.00 H new ATOM 45 N CYS A 4 -1.496 -8.406 -4.533 1.00 0.00 N ATOM 46 CA CYS A 4 -0.886 -9.610 -5.085 1.00 0.00 C ATOM 47 C CYS A 4 -0.742 -9.465 -6.598 1.00 0.00 C ATOM 48 O CYS A 4 -1.471 -8.697 -7.224 1.00 0.00 O ATOM 49 CB CYS A 4 -1.750 -10.825 -4.737 1.00 0.00 C ATOM 50 SG CYS A 4 -2.485 -10.599 -3.100 1.00 0.00 S ATOM 0 H CYS A 4 -2.513 -8.439 -4.460 1.00 0.00 H new ATOM 0 HA CYS A 4 0.106 -9.752 -4.655 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.534 -10.952 -5.484 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.144 -11.731 -4.753 1.00 0.00 H new ATOM 0 HG CYS A 4 -2.018 -11.499 -2.286 1.00 0.00 H new ATOM 56 N ARG A 5 0.227 -10.174 -7.181 1.00 0.00 N ATOM 57 CA ARG A 5 0.473 -10.074 -8.624 1.00 0.00 C ATOM 58 C ARG A 5 0.742 -11.422 -9.246 1.00 0.00 C ATOM 59 O ARG A 5 0.908 -12.426 -8.570 1.00 0.00 O ATOM 60 CB ARG A 5 1.694 -9.169 -8.872 1.00 0.00 C ATOM 61 CG ARG A 5 1.472 -8.276 -10.110 1.00 0.00 C ATOM 62 CD ARG A 5 0.671 -7.027 -9.719 1.00 0.00 C ATOM 63 NE ARG A 5 0.406 -6.210 -10.898 1.00 0.00 N ATOM 64 CZ ARG A 5 -0.334 -5.108 -10.821 1.00 0.00 C ATOM 65 NH1 ARG A 5 -0.833 -4.734 -9.675 1.00 0.00 N ATOM 66 NH2 ARG A 5 -0.560 -4.398 -11.894 1.00 0.00 N ATOM 0 H ARG A 5 0.847 -10.815 -6.686 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.424 -9.657 -9.082 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.874 -8.546 -7.996 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.584 -9.782 -9.015 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.432 -7.984 -10.535 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.939 -8.834 -10.880 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.269 -7.320 -9.252 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.226 -6.446 -8.982 1.00 0.00 H new ATOM 0 HE ARG A 5 0.796 -6.489 -11.798 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.656 -5.287 -8.837 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.400 -3.888 -9.617 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.169 -4.689 -12.790 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.128 -3.552 -11.836 1.00 0.00 H new ATOM 80 N ILE A 6 0.848 -11.395 -10.556 1.00 0.00 N ATOM 81 CA ILE A 6 1.165 -12.573 -11.321 1.00 0.00 C ATOM 82 C ILE A 6 2.652 -12.469 -11.624 1.00 0.00 C ATOM 83 O ILE A 6 3.212 -11.386 -11.477 1.00 0.00 O ATOM 84 CB ILE A 6 0.352 -12.569 -12.615 1.00 0.00 C ATOM 85 CG1 ILE A 6 0.230 -11.125 -13.120 1.00 0.00 C ATOM 86 CG2 ILE A 6 -1.045 -13.147 -12.354 1.00 0.00 C ATOM 87 CD1 ILE A 6 -0.048 -11.143 -14.610 1.00 0.00 C ATOM 0 H ILE A 6 0.716 -10.554 -11.118 1.00 0.00 H new ATOM 0 HA ILE A 6 0.931 -13.494 -10.788 1.00 0.00 H new ATOM 0 HB ILE A 6 0.852 -13.182 -13.365 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.573 -10.609 -12.594 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.149 -10.576 -12.915 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -1.620 -13.142 -13.280 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.953 -14.170 -11.990 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.556 -12.540 -11.606 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.136 -10.120 -14.976 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.770 -11.644 -15.127 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.979 -11.678 -14.800 1.00 0.00 H new ATOM 99 N PRO A 7 3.312 -13.530 -11.994 1.00 0.00 N ATOM 100 CA PRO A 7 4.788 -13.499 -12.258 1.00 0.00 C ATOM 101 C PRO A 7 5.226 -12.353 -13.139 1.00 0.00 C ATOM 102 O PRO A 7 5.525 -12.520 -14.322 1.00 0.00 O ATOM 103 CB PRO A 7 5.041 -14.843 -12.918 1.00 0.00 C ATOM 104 CG PRO A 7 4.012 -15.733 -12.322 1.00 0.00 C ATOM 105 CD PRO A 7 2.761 -14.880 -12.200 1.00 0.00 C ATOM 0 HA PRO A 7 5.361 -13.339 -11.344 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.937 -14.782 -14.001 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.049 -15.205 -12.714 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.833 -16.604 -12.952 1.00 0.00 H new ATOM 0 HG3 PRO A 7 4.331 -16.104 -11.348 1.00 0.00 H new ATOM 0 HD2 PRO A 7 2.145 -14.934 -13.097 1.00 0.00 H new ATOM 0 HD3 PRO A 7 2.136 -15.195 -11.364 1.00 0.00 H new ATOM 113 N ALA A 8 5.266 -11.191 -12.525 1.00 0.00 N ATOM 114 CA ALA A 8 5.667 -9.987 -13.193 1.00 0.00 C ATOM 115 C ALA A 8 5.724 -8.859 -12.190 1.00 0.00 C ATOM 116 O ALA A 8 4.683 -8.411 -11.713 1.00 0.00 O ATOM 117 CB ALA A 8 4.658 -9.648 -14.278 1.00 0.00 C ATOM 0 H ALA A 8 5.019 -11.061 -11.544 1.00 0.00 H new ATOM 0 HA ALA A 8 6.649 -10.128 -13.644 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.963 -8.733 -14.785 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.611 -10.464 -14.999 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.675 -9.503 -13.829 1.00 0.00 H new ATOM 123 N CYS A 9 6.915 -8.382 -11.873 1.00 0.00 N ATOM 124 CA CYS A 9 7.011 -7.283 -10.935 1.00 0.00 C ATOM 125 C CYS A 9 6.481 -6.046 -11.623 1.00 0.00 C ATOM 126 O CYS A 9 7.225 -5.134 -11.987 1.00 0.00 O ATOM 127 CB CYS A 9 8.449 -7.083 -10.471 1.00 0.00 C ATOM 128 SG CYS A 9 8.868 -8.385 -9.287 1.00 0.00 S ATOM 0 H CYS A 9 7.802 -8.727 -12.239 1.00 0.00 H new ATOM 0 HA CYS A 9 6.423 -7.496 -10.043 1.00 0.00 H new ATOM 0 HB2 CYS A 9 9.128 -7.115 -11.323 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.563 -6.102 -10.009 1.00 0.00 H new ATOM 0 HG CYS A 9 8.179 -8.219 -8.197 1.00 0.00 H new ATOM 134 N ILE A 10 5.172 -6.056 -11.823 1.00 0.00 N ATOM 135 CA ILE A 10 4.491 -4.979 -12.498 1.00 0.00 C ATOM 136 C ILE A 10 4.564 -3.706 -11.663 1.00 0.00 C ATOM 137 O ILE A 10 4.820 -2.622 -12.189 1.00 0.00 O ATOM 138 CB ILE A 10 3.035 -5.389 -12.746 1.00 0.00 C ATOM 139 CG1 ILE A 10 3.020 -6.541 -13.765 1.00 0.00 C ATOM 140 CG2 ILE A 10 2.249 -4.197 -13.301 1.00 0.00 C ATOM 141 CD1 ILE A 10 1.692 -7.304 -13.694 1.00 0.00 C ATOM 0 H ILE A 10 4.559 -6.813 -11.520 1.00 0.00 H new ATOM 0 HA ILE A 10 4.972 -4.778 -13.455 1.00 0.00 H new ATOM 0 HB ILE A 10 2.573 -5.710 -11.812 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.166 -6.147 -14.771 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.848 -7.221 -13.566 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.215 -4.493 -13.476 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.276 -3.377 -12.583 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.697 -3.871 -14.240 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.699 -8.115 -14.422 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.562 -7.715 -12.693 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.869 -6.624 -13.917 1.00 0.00 H new ATOM 153 N ALA A 11 4.357 -3.846 -10.358 1.00 0.00 N ATOM 154 CA ALA A 11 4.421 -2.702 -9.454 1.00 0.00 C ATOM 155 C ALA A 11 5.863 -2.443 -9.018 1.00 0.00 C ATOM 156 O ALA A 11 6.292 -1.294 -8.914 1.00 0.00 O ATOM 157 CB ALA A 11 3.556 -2.963 -8.227 1.00 0.00 C ATOM 0 H ALA A 11 4.145 -4.734 -9.904 1.00 0.00 H new ATOM 0 HA ALA A 11 4.050 -1.823 -9.981 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.608 -2.106 -7.556 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.523 -3.119 -8.537 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.918 -3.851 -7.709 1.00 0.00 H new ATOM 163 N GLY A 12 6.612 -3.523 -8.768 1.00 0.00 N ATOM 164 CA GLY A 12 8.015 -3.408 -8.349 1.00 0.00 C ATOM 165 C GLY A 12 8.223 -3.904 -6.918 1.00 0.00 C ATOM 166 O GLY A 12 8.342 -3.105 -5.990 1.00 0.00 O ATOM 0 H GLY A 12 6.273 -4.482 -8.848 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.645 -3.982 -9.028 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.332 -2.368 -8.423 1.00 0.00 H new ATOM 170 N GLU A 13 8.286 -5.226 -6.753 1.00 0.00 N ATOM 171 CA GLU A 13 8.501 -5.824 -5.433 1.00 0.00 C ATOM 172 C GLU A 13 8.965 -7.273 -5.582 1.00 0.00 C ATOM 173 O GLU A 13 9.122 -7.776 -6.692 1.00 0.00 O ATOM 174 CB GLU A 13 7.197 -5.767 -4.594 1.00 0.00 C ATOM 175 CG GLU A 13 7.324 -4.737 -3.465 1.00 0.00 C ATOM 176 CD GLU A 13 8.388 -5.181 -2.465 1.00 0.00 C ATOM 177 OE1 GLU A 13 8.656 -6.368 -2.404 1.00 0.00 O ATOM 178 OE2 GLU A 13 8.918 -4.325 -1.777 1.00 0.00 O ATOM 0 H GLU A 13 8.192 -5.901 -7.512 1.00 0.00 H new ATOM 0 HA GLU A 13 9.274 -5.256 -4.916 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.356 -5.507 -5.237 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.986 -6.750 -4.174 1.00 0.00 H new ATOM 0 HG2 GLU A 13 7.587 -3.763 -3.879 1.00 0.00 H new ATOM 0 HG3 GLU A 13 6.365 -4.620 -2.960 1.00 0.00 H new ATOM 185 N ARG A 14 9.180 -7.937 -4.448 1.00 0.00 N ATOM 186 CA ARG A 14 9.624 -9.333 -4.442 1.00 0.00 C ATOM 187 C ARG A 14 8.468 -10.267 -4.090 1.00 0.00 C ATOM 188 O ARG A 14 7.695 -9.997 -3.171 1.00 0.00 O ATOM 189 CB ARG A 14 10.744 -9.509 -3.416 1.00 0.00 C ATOM 190 CG ARG A 14 11.999 -8.777 -3.895 1.00 0.00 C ATOM 191 CD ARG A 14 13.102 -8.922 -2.846 1.00 0.00 C ATOM 192 NE ARG A 14 14.305 -8.211 -3.274 1.00 0.00 N ATOM 193 CZ ARG A 14 15.217 -8.795 -4.046 1.00 0.00 C ATOM 194 NH1 ARG A 14 15.048 -10.028 -4.442 1.00 0.00 N ATOM 195 NH2 ARG A 14 16.283 -8.136 -4.408 1.00 0.00 N ATOM 0 H ARG A 14 9.054 -7.532 -3.520 1.00 0.00 H new ATOM 0 HA ARG A 14 9.988 -9.584 -5.438 1.00 0.00 H new ATOM 0 HB2 ARG A 14 10.429 -9.117 -2.449 1.00 0.00 H new ATOM 0 HB3 ARG A 14 10.960 -10.568 -3.276 1.00 0.00 H new ATOM 0 HG2 ARG A 14 12.332 -9.188 -4.848 1.00 0.00 H new ATOM 0 HG3 ARG A 14 11.777 -7.723 -4.062 1.00 0.00 H new ATOM 0 HD2 ARG A 14 12.758 -8.527 -1.890 1.00 0.00 H new ATOM 0 HD3 ARG A 14 13.330 -9.977 -2.692 1.00 0.00 H new ATOM 0 HE ARG A 14 14.448 -7.247 -2.974 1.00 0.00 H new ATOM 0 HH11 ARG A 14 14.215 -10.545 -4.159 1.00 0.00 H new ATOM 0 HH12 ARG A 14 15.749 -10.474 -5.034 1.00 0.00 H new ATOM 0 HH21 ARG A 14 16.417 -7.173 -4.099 1.00 0.00 H new ATOM 0 HH22 ARG A 14 16.983 -8.584 -5.000 1.00 0.00 H new ATOM 209 N ARG A 15 8.363 -11.369 -4.825 1.00 0.00 N ATOM 210 CA ARG A 15 7.306 -12.347 -4.581 1.00 0.00 C ATOM 211 C ARG A 15 7.621 -13.174 -3.334 1.00 0.00 C ATOM 212 O ARG A 15 8.733 -13.675 -3.169 1.00 0.00 O ATOM 213 CB ARG A 15 7.165 -13.272 -5.791 1.00 0.00 C ATOM 214 CG ARG A 15 8.520 -13.894 -6.141 1.00 0.00 C ATOM 215 CD ARG A 15 8.366 -14.774 -7.380 1.00 0.00 C ATOM 216 NE ARG A 15 9.641 -15.402 -7.714 1.00 0.00 N ATOM 217 CZ ARG A 15 10.537 -14.783 -8.479 1.00 0.00 C ATOM 218 NH1 ARG A 15 10.293 -13.584 -8.931 1.00 0.00 N ATOM 219 NH2 ARG A 15 11.664 -15.373 -8.774 1.00 0.00 N ATOM 0 H ARG A 15 8.993 -11.608 -5.591 1.00 0.00 H new ATOM 0 HA ARG A 15 6.369 -11.814 -4.421 1.00 0.00 H new ATOM 0 HB2 ARG A 15 6.441 -14.058 -5.575 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.783 -12.711 -6.644 1.00 0.00 H new ATOM 0 HG2 ARG A 15 9.256 -13.111 -6.326 1.00 0.00 H new ATOM 0 HG3 ARG A 15 8.888 -14.486 -5.303 1.00 0.00 H new ATOM 0 HD2 ARG A 15 7.611 -15.540 -7.200 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.017 -14.174 -8.220 1.00 0.00 H new ATOM 0 HE ARG A 15 9.849 -16.333 -7.354 1.00 0.00 H new ATOM 0 HH11 ARG A 15 9.415 -13.120 -8.698 1.00 0.00 H new ATOM 0 HH12 ARG A 15 10.980 -13.110 -9.517 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.858 -16.309 -8.418 1.00 0.00 H new ATOM 0 HH22 ARG A 15 12.350 -14.898 -9.360 1.00 0.00 H new ATOM 233 N TYR A 16 6.633 -13.312 -2.455 1.00 0.00 N ATOM 234 CA TYR A 16 6.801 -14.082 -1.223 1.00 0.00 C ATOM 235 C TYR A 16 5.473 -14.723 -0.829 1.00 0.00 C ATOM 236 O TYR A 16 5.053 -15.719 -1.420 1.00 0.00 O ATOM 237 CB TYR A 16 7.304 -13.171 -0.092 1.00 0.00 C ATOM 238 CG TYR A 16 8.804 -12.991 -0.202 1.00 0.00 C ATOM 239 CD1 TYR A 16 9.652 -14.085 0.014 1.00 0.00 C ATOM 240 CD2 TYR A 16 9.346 -11.738 -0.516 1.00 0.00 C ATOM 241 CE1 TYR A 16 11.040 -13.926 -0.083 1.00 0.00 C ATOM 242 CE2 TYR A 16 10.735 -11.581 -0.613 1.00 0.00 C ATOM 243 CZ TYR A 16 11.581 -12.674 -0.397 1.00 0.00 C ATOM 244 OH TYR A 16 12.949 -12.518 -0.494 1.00 0.00 O ATOM 0 H TYR A 16 5.707 -12.901 -2.571 1.00 0.00 H new ATOM 0 HA TYR A 16 7.539 -14.866 -1.393 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.808 -12.202 -0.146 1.00 0.00 H new ATOM 0 HB3 TYR A 16 7.051 -13.605 0.876 1.00 0.00 H new ATOM 0 HD1 TYR A 16 9.235 -15.052 0.255 1.00 0.00 H new ATOM 0 HD2 TYR A 16 8.694 -10.894 -0.683 1.00 0.00 H new ATOM 0 HE1 TYR A 16 11.693 -14.770 0.085 1.00 0.00 H new ATOM 0 HE2 TYR A 16 11.153 -10.615 -0.855 1.00 0.00 H new ATOM 0 HH TYR A 16 13.157 -11.587 -0.720 1.00 0.00 H new ATOM 254 N GLY A 17 4.815 -14.139 0.167 1.00 0.00 N ATOM 255 CA GLY A 17 3.531 -14.655 0.626 1.00 0.00 C ATOM 256 C GLY A 17 2.444 -14.362 -0.400 1.00 0.00 C ATOM 257 O GLY A 17 1.521 -13.589 -0.142 1.00 0.00 O ATOM 0 H GLY A 17 5.146 -13.315 0.668 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.602 -15.730 0.793 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.270 -14.201 1.582 1.00 0.00 H new ATOM 261 N THR A 18 2.566 -14.981 -1.570 1.00 0.00 N ATOM 262 CA THR A 18 1.595 -14.777 -2.638 1.00 0.00 C ATOM 263 C THR A 18 0.339 -15.609 -2.393 1.00 0.00 C ATOM 264 O THR A 18 0.343 -16.540 -1.587 1.00 0.00 O ATOM 265 CB THR A 18 2.214 -15.159 -3.991 1.00 0.00 C ATOM 266 OG1 THR A 18 1.384 -14.678 -5.032 1.00 0.00 O ATOM 267 CG2 THR A 18 2.339 -16.684 -4.100 1.00 0.00 C ATOM 0 H THR A 18 3.323 -15.624 -1.801 1.00 0.00 H new ATOM 0 HA THR A 18 1.317 -13.723 -2.652 1.00 0.00 H new ATOM 0 HB THR A 18 3.206 -14.716 -4.072 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.435 -13.700 -5.066 1.00 0.00 H new ATOM 0 HG21 THR A 18 2.779 -16.945 -5.063 1.00 0.00 H new ATOM 0 HG22 THR A 18 2.976 -17.055 -3.297 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.351 -17.137 -4.018 1.00 0.00 H new ATOM 275 N CYS A 19 -0.735 -15.265 -3.102 1.00 0.00 N ATOM 276 CA CYS A 19 -2.005 -15.980 -2.975 1.00 0.00 C ATOM 277 C CYS A 19 -2.176 -16.942 -4.148 1.00 0.00 C ATOM 278 O CYS A 19 -1.615 -16.727 -5.221 1.00 0.00 O ATOM 279 CB CYS A 19 -3.164 -14.972 -2.949 1.00 0.00 C ATOM 280 SG CYS A 19 -2.620 -13.454 -2.124 1.00 0.00 S ATOM 0 H CYS A 19 -0.751 -14.495 -3.771 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.007 -16.550 -2.046 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.491 -14.750 -3.965 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.020 -15.398 -2.425 1.00 0.00 H new ATOM 0 HG CYS A 19 -2.931 -12.426 -2.857 1.00 0.00 H new ATOM 286 N ILE A 20 -2.949 -18.006 -3.941 1.00 0.00 N ATOM 287 CA ILE A 20 -3.175 -18.993 -4.999 1.00 0.00 C ATOM 288 C ILE A 20 -4.475 -18.698 -5.738 1.00 0.00 C ATOM 289 O ILE A 20 -5.560 -18.760 -5.160 1.00 0.00 O ATOM 290 CB ILE A 20 -3.245 -20.396 -4.391 1.00 0.00 C ATOM 291 CG1 ILE A 20 -2.092 -20.584 -3.396 1.00 0.00 C ATOM 292 CG2 ILE A 20 -3.148 -21.445 -5.502 1.00 0.00 C ATOM 293 CD1 ILE A 20 -0.756 -20.243 -4.066 1.00 0.00 C ATOM 0 H ILE A 20 -3.425 -18.207 -3.062 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.347 -18.938 -5.705 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.194 -20.516 -3.868 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.245 -19.945 -2.526 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.075 -21.613 -3.037 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.198 -22.443 -5.066 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.974 -21.312 -6.201 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.203 -21.328 -6.032 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.055 -20.380 -3.351 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.600 -20.900 -4.922 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.772 -19.206 -4.403 1.00 0.00 H new ATOM 305 N TYR A 21 -4.353 -18.384 -7.030 1.00 0.00 N ATOM 306 CA TYR A 21 -5.517 -18.084 -7.868 1.00 0.00 C ATOM 307 C TYR A 21 -5.571 -19.038 -9.060 1.00 0.00 C ATOM 308 O TYR A 21 -4.567 -19.258 -9.734 1.00 0.00 O ATOM 309 CB TYR A 21 -5.442 -16.637 -8.375 1.00 0.00 C ATOM 310 CG TYR A 21 -5.821 -15.678 -7.264 1.00 0.00 C ATOM 311 CD1 TYR A 21 -7.126 -15.683 -6.755 1.00 0.00 C ATOM 312 CD2 TYR A 21 -4.876 -14.778 -6.755 1.00 0.00 C ATOM 313 CE1 TYR A 21 -7.484 -14.790 -5.737 1.00 0.00 C ATOM 314 CE2 TYR A 21 -5.236 -13.885 -5.738 1.00 0.00 C ATOM 315 CZ TYR A 21 -6.539 -13.891 -5.230 1.00 0.00 C ATOM 316 OH TYR A 21 -6.894 -13.012 -4.227 1.00 0.00 O ATOM 0 H TYR A 21 -3.459 -18.331 -7.519 1.00 0.00 H new ATOM 0 HA TYR A 21 -6.418 -18.210 -7.267 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.434 -16.418 -8.727 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -6.112 -16.505 -9.225 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -7.856 -16.375 -7.147 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.870 -14.773 -7.147 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -8.490 -14.795 -5.343 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -4.507 -13.191 -5.346 1.00 0.00 H new ATOM 0 HH TYR A 21 -6.121 -12.458 -3.989 1.00 0.00 H new ATOM 326 N GLN A 22 -6.750 -19.594 -9.316 1.00 0.00 N ATOM 327 CA GLN A 22 -6.924 -20.518 -10.433 1.00 0.00 C ATOM 328 C GLN A 22 -5.883 -21.635 -10.378 1.00 0.00 C ATOM 329 O GLN A 22 -5.694 -22.366 -11.349 1.00 0.00 O ATOM 330 CB GLN A 22 -6.793 -19.762 -11.758 1.00 0.00 C ATOM 331 CG GLN A 22 -7.908 -18.721 -11.876 1.00 0.00 C ATOM 332 CD GLN A 22 -9.267 -19.410 -11.954 1.00 0.00 C ATOM 333 OE1 GLN A 22 -9.471 -20.287 -12.793 1.00 0.00 O ATOM 334 NE2 GLN A 22 -10.213 -19.066 -11.124 1.00 0.00 N ATOM 0 H GLN A 22 -7.595 -19.423 -8.770 1.00 0.00 H new ATOM 0 HA GLN A 22 -7.917 -20.961 -10.361 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.820 -19.273 -11.813 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.847 -20.461 -12.592 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -7.881 -18.050 -11.017 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -7.751 -18.109 -12.764 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -10.042 -18.339 -10.429 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -11.123 -19.524 -11.170 1.00 0.00 H new ATOM 343 N GLY A 23 -5.211 -21.760 -9.237 1.00 0.00 N ATOM 344 CA GLY A 23 -4.192 -22.792 -9.067 1.00 0.00 C ATOM 345 C GLY A 23 -2.865 -22.349 -9.675 1.00 0.00 C ATOM 346 O GLY A 23 -1.899 -23.110 -9.704 1.00 0.00 O ATOM 0 H GLY A 23 -5.352 -21.164 -8.421 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.058 -23.006 -8.007 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.523 -23.717 -9.539 1.00 0.00 H new ATOM 350 N ARG A 24 -2.830 -21.110 -10.155 1.00 0.00 N ATOM 351 CA ARG A 24 -1.624 -20.553 -10.763 1.00 0.00 C ATOM 352 C ARG A 24 -0.805 -19.807 -9.712 1.00 0.00 C ATOM 353 O ARG A 24 -1.363 -19.203 -8.796 1.00 0.00 O ATOM 354 CB ARG A 24 -2.014 -19.588 -11.891 1.00 0.00 C ATOM 355 CG ARG A 24 -0.780 -19.220 -12.736 1.00 0.00 C ATOM 356 CD ARG A 24 -0.550 -20.278 -13.824 1.00 0.00 C ATOM 357 NE ARG A 24 0.567 -19.893 -14.678 1.00 0.00 N ATOM 358 CZ ARG A 24 1.136 -20.769 -15.499 1.00 0.00 C ATOM 359 NH1 ARG A 24 0.696 -21.997 -15.547 1.00 0.00 N ATOM 360 NH2 ARG A 24 2.133 -20.404 -16.255 1.00 0.00 N ATOM 0 H ARG A 24 -3.624 -20.470 -10.135 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.024 -21.366 -11.171 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.772 -20.048 -12.525 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.456 -18.685 -11.469 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.922 -18.241 -13.194 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.100 -19.148 -12.097 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.348 -21.245 -13.363 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -1.452 -20.394 -14.424 1.00 0.00 H new ATOM 0 HE ARG A 24 0.917 -18.936 -14.645 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.084 -22.283 -14.955 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.132 -22.671 -16.177 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.477 -19.445 -16.217 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.569 -21.078 -16.885 1.00 0.00 H new ATOM 374 N LEU A 25 0.518 -19.850 -9.844 1.00 0.00 N ATOM 375 CA LEU A 25 1.386 -19.171 -8.889 1.00 0.00 C ATOM 376 C LEU A 25 1.400 -17.672 -9.159 1.00 0.00 C ATOM 377 O LEU A 25 1.492 -17.233 -10.305 1.00 0.00 O ATOM 378 CB LEU A 25 2.816 -19.720 -8.984 1.00 0.00 C ATOM 379 CG LEU A 25 2.911 -21.087 -8.280 1.00 0.00 C ATOM 380 CD1 LEU A 25 2.785 -20.926 -6.750 1.00 0.00 C ATOM 381 CD2 LEU A 25 1.799 -22.008 -8.798 1.00 0.00 C ATOM 0 H LEU A 25 1.007 -20.341 -10.593 1.00 0.00 H new ATOM 0 HA LEU A 25 0.998 -19.351 -7.886 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.105 -19.821 -10.030 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.513 -19.018 -8.527 1.00 0.00 H new ATOM 0 HG LEU A 25 3.884 -21.526 -8.500 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.855 -21.904 -6.274 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.588 -20.286 -6.384 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.823 -20.474 -6.510 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.866 -22.975 -8.300 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.828 -21.559 -8.589 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.912 -22.145 -9.873 1.00 0.00 H new ATOM 393 N TRP A 26 1.309 -16.893 -8.084 1.00 0.00 N ATOM 394 CA TRP A 26 1.310 -15.432 -8.182 1.00 0.00 C ATOM 395 C TRP A 26 2.576 -14.862 -7.595 1.00 0.00 C ATOM 396 O TRP A 26 3.062 -15.319 -6.562 1.00 0.00 O ATOM 397 CB TRP A 26 0.123 -14.850 -7.388 1.00 0.00 C ATOM 398 CG TRP A 26 -1.063 -14.692 -8.281 1.00 0.00 C ATOM 399 CD1 TRP A 26 -1.519 -15.629 -9.144 1.00 0.00 C ATOM 400 CD2 TRP A 26 -1.944 -13.544 -8.415 1.00 0.00 C ATOM 401 NE1 TRP A 26 -2.627 -15.128 -9.800 1.00 0.00 N ATOM 402 CE2 TRP A 26 -2.930 -13.848 -9.386 1.00 0.00 C ATOM 403 CE3 TRP A 26 -1.991 -12.284 -7.799 1.00 0.00 C ATOM 404 CZ2 TRP A 26 -3.924 -12.932 -9.733 1.00 0.00 C ATOM 405 CZ3 TRP A 26 -2.992 -11.359 -8.147 1.00 0.00 C ATOM 406 CH2 TRP A 26 -3.955 -11.684 -9.112 1.00 0.00 C ATOM 0 H TRP A 26 1.233 -17.249 -7.131 1.00 0.00 H new ATOM 0 HA TRP A 26 1.235 -15.169 -9.237 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -0.124 -15.508 -6.555 1.00 0.00 H new ATOM 0 HB3 TRP A 26 0.398 -13.885 -6.962 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -1.088 -16.608 -9.295 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -3.156 -15.642 -10.504 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -1.254 -12.023 -7.054 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -4.664 -13.188 -10.477 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -3.019 -10.392 -7.667 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -4.720 -10.969 -9.374 1.00 0.00 H new ATOM 417 N ALA A 27 3.054 -13.806 -8.212 1.00 0.00 N ATOM 418 CA ALA A 27 4.203 -13.113 -7.694 1.00 0.00 C ATOM 419 C ALA A 27 3.660 -12.050 -6.763 1.00 0.00 C ATOM 420 O ALA A 27 2.904 -11.180 -7.191 1.00 0.00 O ATOM 421 CB ALA A 27 5.003 -12.473 -8.831 1.00 0.00 C ATOM 0 H ALA A 27 2.665 -13.412 -9.069 1.00 0.00 H new ATOM 0 HA ALA A 27 4.879 -13.793 -7.175 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.868 -11.953 -8.419 1.00 0.00 H new ATOM 0 HB2 ALA A 27 5.339 -13.248 -9.520 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.372 -11.762 -9.364 1.00 0.00 H new ATOM 427 N PHE A 28 4.007 -12.114 -5.492 1.00 0.00 N ATOM 428 CA PHE A 28 3.484 -11.126 -4.574 1.00 0.00 C ATOM 429 C PHE A 28 4.264 -9.850 -4.791 1.00 0.00 C ATOM 430 O PHE A 28 5.392 -9.694 -4.324 1.00 0.00 O ATOM 431 CB PHE A 28 3.646 -11.630 -3.141 1.00 0.00 C ATOM 432 CG PHE A 28 2.804 -10.826 -2.174 1.00 0.00 C ATOM 433 CD1 PHE A 28 1.407 -10.841 -2.277 1.00 0.00 C ATOM 434 CD2 PHE A 28 3.421 -10.088 -1.152 1.00 0.00 C ATOM 435 CE1 PHE A 28 0.631 -10.116 -1.364 1.00 0.00 C ATOM 436 CE2 PHE A 28 2.643 -9.369 -0.240 1.00 0.00 C ATOM 437 CZ PHE A 28 1.248 -9.381 -0.346 1.00 0.00 C ATOM 0 H PHE A 28 4.627 -12.814 -5.084 1.00 0.00 H new ATOM 0 HA PHE A 28 2.423 -10.944 -4.746 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.360 -12.680 -3.089 1.00 0.00 H new ATOM 0 HB3 PHE A 28 4.695 -11.571 -2.849 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.929 -11.411 -3.060 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.498 -10.076 -1.070 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -0.446 -10.124 -1.446 1.00 0.00 H new ATOM 0 HE2 PHE A 28 3.119 -8.804 0.547 1.00 0.00 H new ATOM 0 HZ PHE A 28 0.648 -8.823 0.358 1.00 0.00 H new ATOM 447 N CYS A 29 3.644 -8.948 -5.540 1.00 0.00 N ATOM 448 CA CYS A 29 4.253 -7.675 -5.883 1.00 0.00 C ATOM 449 C CYS A 29 3.270 -6.542 -5.579 1.00 0.00 C ATOM 450 O CYS A 29 2.120 -6.571 -6.018 1.00 0.00 O ATOM 451 CB CYS A 29 4.665 -7.699 -7.364 1.00 0.00 C ATOM 452 SG CYS A 29 6.420 -8.148 -7.501 1.00 0.00 S ATOM 0 H CYS A 29 2.708 -9.080 -5.924 1.00 0.00 H new ATOM 0 HA CYS A 29 5.149 -7.504 -5.286 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.052 -8.416 -7.911 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.493 -6.722 -7.816 1.00 0.00 H new ATOM 0 HG CYS A 29 6.690 -8.475 -8.730 1.00 0.00 H new ATOM 458 N CYS A 30 3.732 -5.567 -4.795 1.00 0.00 N ATOM 459 CA CYS A 30 2.895 -4.436 -4.396 1.00 0.00 C ATOM 460 C CYS A 30 2.374 -3.669 -5.608 1.00 0.00 C ATOM 461 O CYS A 30 1.892 -4.307 -6.527 1.00 0.00 O ATOM 462 CB CYS A 30 3.698 -3.488 -3.499 1.00 0.00 C ATOM 463 SG CYS A 30 3.953 -4.256 -1.879 1.00 0.00 S ATOM 464 OXT CYS A 30 2.459 -2.453 -5.596 1.00 0.00 O ATOM 0 H CYS A 30 4.682 -5.538 -4.424 1.00 0.00 H new ATOM 0 HA CYS A 30 2.038 -4.831 -3.850 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.659 -3.261 -3.961 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.168 -2.542 -3.385 1.00 0.00 H new ATOM 0 HG CYS A 30 3.039 -5.159 -1.678 1.00 0.00 H new