USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 248 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 10 SER OG : rot 180:sc= 0.0364 USER MOD Set 1.2: A 27 LYS NZ :NH3+ -127:sc= -3.14! (180deg=-8.86!) USER MOD Single : A 5 GLN : amide:sc= -1.92! C(o=-1.9!,f=0.44!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 166:sc= -0.0169 (180deg=-0.364) USER MOD Single : A 19 LYS NZ :NH3+ 136:sc= -2.41 (180deg=-4.81!) USER MOD Single : A 23 LYS NZ :NH3+ -127:sc= -3.27 (180deg=-5.08!) USER MOD Single : A 25 THR OG1 : rot 180:sc=-0.00182 USER MOD Single : A 29 THR OG1 : rot -149:sc= -0.639 USER MOD Single : A 30 ASN : amide:sc= -0.344 K(o=-0.34,f=1.1) USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 3.628 -4.208 9.197 1.00 1.00 N ATOM 20 CA VAL A 2 3.934 -2.750 9.148 1.00 1.00 C ATOM 21 C VAL A 2 5.438 -2.551 8.917 1.00 1.00 C ATOM 22 O VAL A 2 6.244 -3.017 9.698 1.00 1.00 O ATOM 23 CB VAL A 2 3.435 -2.133 10.505 1.00 1.00 C ATOM 24 CG1 VAL A 2 4.057 -2.837 11.741 1.00 1.00 C ATOM 25 CG2 VAL A 2 3.708 -0.615 10.608 1.00 1.00 C ATOM 0 HA VAL A 2 3.429 -2.246 8.324 1.00 1.00 H new ATOM 0 HB VAL A 2 2.357 -2.297 10.506 1.00 1.00 H new ATOM 0 HG11 VAL A 2 3.680 -2.373 12.652 1.00 1.00 H new ATOM 0 HG12 VAL A 2 3.787 -3.893 11.733 1.00 1.00 H new ATOM 0 HG13 VAL A 2 5.142 -2.740 11.707 1.00 1.00 H new ATOM 0 HG21 VAL A 2 3.342 -0.244 11.565 1.00 1.00 H new ATOM 0 HG22 VAL A 2 4.780 -0.432 10.533 1.00 1.00 H new ATOM 0 HG23 VAL A 2 3.194 -0.097 9.798 1.00 1.00 H new ATOM 35 N ILE A 3 5.767 -1.866 7.844 1.00 1.00 N ATOM 36 CA ILE A 3 7.214 -1.622 7.533 1.00 1.00 C ATOM 37 C ILE A 3 7.549 -0.153 7.280 1.00 1.00 C ATOM 38 O ILE A 3 6.730 0.634 6.851 1.00 1.00 O ATOM 39 CB ILE A 3 7.668 -2.449 6.265 1.00 1.00 C ATOM 40 CG1 ILE A 3 7.133 -1.876 4.916 1.00 1.00 C ATOM 41 CG2 ILE A 3 7.098 -3.858 6.411 1.00 1.00 C ATOM 42 CD1 ILE A 3 7.863 -2.536 3.727 1.00 1.00 C ATOM 0 H ILE A 3 5.104 -1.470 7.178 1.00 1.00 H new ATOM 0 HA ILE A 3 7.751 -1.945 8.425 1.00 1.00 H new ATOM 0 HB ILE A 3 8.757 -2.414 6.229 1.00 1.00 H new ATOM 0 HG12 ILE A 3 6.061 -2.054 4.837 1.00 1.00 H new ATOM 0 HG13 ILE A 3 7.280 -0.796 4.888 1.00 1.00 H new ATOM 0 HG21 ILE A 3 7.392 -4.460 5.551 1.00 1.00 H new ATOM 0 HG22 ILE A 3 7.484 -4.314 7.322 1.00 1.00 H new ATOM 0 HG23 ILE A 3 6.010 -3.807 6.464 1.00 1.00 H new ATOM 0 HD11 ILE A 3 7.480 -2.127 2.792 1.00 1.00 H new ATOM 0 HD12 ILE A 3 8.932 -2.335 3.800 1.00 1.00 H new ATOM 0 HD13 ILE A 3 7.694 -3.613 3.748 1.00 1.00 H new ATOM 54 N GLY A 4 8.795 0.104 7.576 1.00 1.00 N ATOM 55 CA GLY A 4 9.400 1.456 7.425 1.00 1.00 C ATOM 56 C GLY A 4 9.076 2.100 6.079 1.00 1.00 C ATOM 57 O GLY A 4 8.796 3.279 6.046 1.00 1.00 O ATOM 0 H GLY A 4 9.443 -0.600 7.931 1.00 1.00 H new ATOM 0 HA2 GLY A 4 9.042 2.101 8.227 1.00 1.00 H new ATOM 0 HA3 GLY A 4 10.482 1.380 7.536 1.00 1.00 H new ATOM 61 N GLN A 5 9.128 1.294 5.033 1.00 1.00 N ATOM 62 CA GLN A 5 8.839 1.759 3.634 1.00 1.00 C ATOM 63 C GLN A 5 7.864 2.936 3.606 1.00 1.00 C ATOM 64 O GLN A 5 6.669 2.757 3.736 1.00 1.00 O ATOM 65 CB GLN A 5 8.268 0.587 2.797 1.00 1.00 C ATOM 66 CG GLN A 5 8.176 0.984 1.298 1.00 1.00 C ATOM 67 CD GLN A 5 6.717 1.101 0.834 1.00 1.00 C ATOM 68 OE1 GLN A 5 5.905 1.791 1.419 1.00 1.00 O ATOM 69 NE2 GLN A 5 6.346 0.438 -0.215 1.00 1.00 N ATOM 0 H GLN A 5 9.366 0.304 5.098 1.00 1.00 H new ATOM 0 HA GLN A 5 9.780 2.101 3.203 1.00 1.00 H new ATOM 0 HB2 GLN A 5 8.904 -0.291 2.908 1.00 1.00 H new ATOM 0 HB3 GLN A 5 7.280 0.314 3.168 1.00 1.00 H new ATOM 0 HG2 GLN A 5 8.686 1.934 1.141 1.00 1.00 H new ATOM 0 HG3 GLN A 5 8.693 0.240 0.691 1.00 1.00 H new ATOM 0 HE21 GLN A 5 7.018 -0.144 -0.714 1.00 1.00 H new ATOM 0 HE22 GLN A 5 5.382 0.498 -0.542 1.00 1.00 H new ATOM 78 N ARG A 6 8.434 4.108 3.456 1.00 1.00 N ATOM 79 CA ARG A 6 7.639 5.370 3.407 1.00 1.00 C ATOM 80 C ARG A 6 6.330 5.245 2.613 1.00 1.00 C ATOM 81 O ARG A 6 6.253 4.505 1.650 1.00 1.00 O ATOM 82 CB ARG A 6 8.515 6.482 2.787 1.00 1.00 C ATOM 83 CG ARG A 6 8.920 6.121 1.335 1.00 1.00 C ATOM 84 CD ARG A 6 9.824 7.219 0.748 1.00 1.00 C ATOM 85 NE ARG A 6 11.075 7.292 1.560 1.00 1.00 N ATOM 86 CZ ARG A 6 12.231 7.057 0.999 1.00 1.00 C ATOM 87 NH1 ARG A 6 12.652 5.825 0.920 1.00 1.00 N ATOM 88 NH2 ARG A 6 12.927 8.060 0.540 1.00 1.00 N ATOM 0 H ARG A 6 9.441 4.242 3.364 1.00 1.00 H new ATOM 0 HA ARG A 6 7.353 5.610 4.431 1.00 1.00 H new ATOM 0 HB2 ARG A 6 7.970 7.426 2.793 1.00 1.00 H new ATOM 0 HB3 ARG A 6 9.409 6.627 3.393 1.00 1.00 H new ATOM 0 HG2 ARG A 6 9.442 5.164 1.322 1.00 1.00 H new ATOM 0 HG3 ARG A 6 8.028 6.006 0.719 1.00 1.00 H new ATOM 0 HD2 ARG A 6 10.061 6.997 -0.293 1.00 1.00 H new ATOM 0 HD3 ARG A 6 9.309 8.179 0.760 1.00 1.00 H new ATOM 0 HE ARG A 6 11.027 7.525 2.552 1.00 1.00 H new ATOM 0 HH11 ARG A 6 12.081 5.066 1.293 1.00 1.00 H new ATOM 0 HH12 ARG A 6 13.552 5.620 0.486 1.00 1.00 H new ATOM 0 HH21 ARG A 6 12.567 9.011 0.622 1.00 1.00 H new ATOM 0 HH22 ARG A 6 13.832 7.894 0.099 1.00 1.00 H new ATOM 102 N CYS A 7 5.346 5.984 3.051 1.00 1.00 N ATOM 103 CA CYS A 7 4.024 5.960 2.378 1.00 1.00 C ATOM 104 C CYS A 7 3.717 7.311 1.723 1.00 1.00 C ATOM 105 O CYS A 7 4.267 8.331 2.099 1.00 1.00 O ATOM 106 CB CYS A 7 2.928 5.647 3.397 1.00 1.00 C ATOM 107 SG CYS A 7 1.254 6.012 2.818 1.00 1.00 S ATOM 0 H CYS A 7 5.407 6.608 3.855 1.00 1.00 H new ATOM 0 HA CYS A 7 4.053 5.189 1.608 1.00 1.00 H new ATOM 0 HB2 CYS A 7 2.986 4.592 3.664 1.00 1.00 H new ATOM 0 HB3 CYS A 7 3.119 6.217 4.306 1.00 1.00 H new ATOM 112 N TYR A 8 2.839 7.260 0.756 1.00 1.00 N ATOM 113 CA TYR A 8 2.405 8.470 0.001 1.00 1.00 C ATOM 114 C TYR A 8 0.894 8.529 0.272 1.00 1.00 C ATOM 115 O TYR A 8 0.397 9.463 0.869 1.00 1.00 O ATOM 116 CB TYR A 8 2.734 8.230 -1.475 1.00 1.00 C ATOM 117 CG TYR A 8 2.847 9.555 -2.249 1.00 1.00 C ATOM 118 CD1 TYR A 8 1.775 10.416 -2.363 1.00 1.00 C ATOM 119 CD2 TYR A 8 4.043 9.900 -2.851 1.00 1.00 C ATOM 120 CE1 TYR A 8 1.895 11.601 -3.064 1.00 1.00 C ATOM 121 CE2 TYR A 8 4.162 11.084 -3.550 1.00 1.00 C ATOM 122 CZ TYR A 8 3.086 11.942 -3.661 1.00 1.00 C ATOM 123 OH TYR A 8 3.204 13.127 -4.359 1.00 1.00 O ATOM 0 H TYR A 8 2.390 6.397 0.449 1.00 1.00 H new ATOM 0 HA TYR A 8 2.886 9.406 0.284 1.00 1.00 H new ATOM 0 HB2 TYR A 8 3.671 7.679 -1.555 1.00 1.00 H new ATOM 0 HB3 TYR A 8 1.960 7.609 -1.925 1.00 1.00 H new ATOM 0 HD1 TYR A 8 0.833 10.162 -1.900 1.00 1.00 H new ATOM 0 HD2 TYR A 8 4.892 9.237 -2.773 1.00 1.00 H new ATOM 0 HE1 TYR A 8 1.047 12.265 -3.144 1.00 1.00 H new ATOM 0 HE2 TYR A 8 5.103 11.341 -4.013 1.00 1.00 H new ATOM 0 HH TYR A 8 4.114 13.208 -4.714 1.00 1.00 H new ATOM 133 N ARG A 9 0.227 7.499 -0.186 1.00 1.00 N ATOM 134 CA ARG A 9 -1.246 7.350 -0.026 1.00 1.00 C ATOM 135 C ARG A 9 -1.513 6.004 0.653 1.00 1.00 C ATOM 136 O ARG A 9 -0.605 5.214 0.816 1.00 1.00 O ATOM 137 CB ARG A 9 -1.931 7.350 -1.397 1.00 1.00 C ATOM 138 CG ARG A 9 -1.590 8.623 -2.194 1.00 1.00 C ATOM 139 CD ARG A 9 -2.174 9.859 -1.477 1.00 1.00 C ATOM 140 NE ARG A 9 -1.844 11.087 -2.267 1.00 1.00 N ATOM 141 CZ ARG A 9 -1.285 12.128 -1.704 1.00 1.00 C ATOM 142 NH1 ARG A 9 -0.388 11.972 -0.768 1.00 1.00 N ATOM 143 NH2 ARG A 9 -1.653 13.314 -2.104 1.00 1.00 N ATOM 0 H ARG A 9 0.666 6.725 -0.685 1.00 1.00 H new ATOM 0 HA ARG A 9 -1.636 8.177 0.567 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -1.620 6.471 -1.961 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -3.011 7.279 -1.266 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -0.509 8.724 -2.291 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -1.995 8.551 -3.203 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -3.254 9.758 -1.374 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -1.764 9.938 -0.470 1.00 1.00 H new ATOM 0 HE ARG A 9 -2.059 11.113 -3.264 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -0.119 11.034 -0.471 1.00 1.00 H new ATOM 0 HH12 ARG A 9 0.043 12.788 -0.334 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -2.357 13.410 -2.835 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -1.236 14.146 -1.685 1.00 1.00 H new ATOM 157 N SER A 10 -2.754 5.809 1.019 1.00 1.00 N ATOM 158 CA SER A 10 -3.198 4.546 1.702 1.00 1.00 C ATOM 159 C SER A 10 -2.410 3.291 1.276 1.00 1.00 C ATOM 160 O SER A 10 -1.853 2.629 2.132 1.00 1.00 O ATOM 161 CB SER A 10 -4.708 4.314 1.430 1.00 1.00 C ATOM 162 OG SER A 10 -5.366 5.361 2.135 1.00 1.00 O ATOM 0 H SER A 10 -3.501 6.488 0.871 1.00 1.00 H new ATOM 0 HA SER A 10 -3.003 4.690 2.765 1.00 1.00 H new ATOM 0 HB2 SER A 10 -4.929 4.354 0.363 1.00 1.00 H new ATOM 0 HB3 SER A 10 -5.029 3.335 1.785 1.00 1.00 H new ATOM 0 HG SER A 10 -6.335 5.282 2.009 1.00 1.00 H new ATOM 168 N PRO A 11 -2.376 2.987 0.000 1.00 1.00 N ATOM 169 CA PRO A 11 -1.523 1.892 -0.516 1.00 1.00 C ATOM 170 C PRO A 11 -0.015 2.192 -0.439 1.00 1.00 C ATOM 171 O PRO A 11 0.579 1.961 0.586 1.00 1.00 O ATOM 172 CB PRO A 11 -2.043 1.690 -1.948 1.00 1.00 C ATOM 173 CG PRO A 11 -2.430 3.130 -2.359 1.00 1.00 C ATOM 174 CD PRO A 11 -3.146 3.631 -1.107 1.00 1.00 C ATOM 0 HA PRO A 11 -1.597 0.986 0.086 1.00 1.00 H new ATOM 0 HB2 PRO A 11 -1.280 1.270 -2.603 1.00 1.00 H new ATOM 0 HB3 PRO A 11 -2.897 1.014 -1.980 1.00 1.00 H new ATOM 0 HG2 PRO A 11 -1.556 3.735 -2.600 1.00 1.00 H new ATOM 0 HG3 PRO A 11 -3.079 3.145 -3.235 1.00 1.00 H new ATOM 0 HD2 PRO A 11 -3.122 4.718 -1.036 1.00 1.00 H new ATOM 0 HD3 PRO A 11 -4.195 3.334 -1.095 1.00 1.00 H new ATOM 182 N ASP A 12 0.523 2.704 -1.519 1.00 1.00 N ATOM 183 CA ASP A 12 1.978 3.061 -1.664 1.00 1.00 C ATOM 184 C ASP A 12 2.851 2.002 -0.951 1.00 1.00 C ATOM 185 O ASP A 12 3.910 2.264 -0.418 1.00 1.00 O ATOM 186 CB ASP A 12 2.193 4.465 -1.052 1.00 1.00 C ATOM 187 CG ASP A 12 3.553 5.025 -1.519 1.00 1.00 C ATOM 188 OD1 ASP A 12 3.639 5.307 -2.704 1.00 1.00 O ATOM 189 OD2 ASP A 12 4.430 5.141 -0.683 1.00 1.00 O ATOM 0 H ASP A 12 -0.021 2.902 -2.359 1.00 1.00 H new ATOM 0 HA ASP A 12 2.268 3.077 -2.715 1.00 1.00 H new ATOM 0 HB2 ASP A 12 1.388 5.134 -1.357 1.00 1.00 H new ATOM 0 HB3 ASP A 12 2.165 4.408 0.036 1.00 1.00 H new ATOM 194 N CYS A 13 2.305 0.819 -1.010 1.00 1.00 N ATOM 195 CA CYS A 13 2.907 -0.403 -0.413 1.00 1.00 C ATOM 196 C CYS A 13 2.232 -1.689 -0.945 1.00 1.00 C ATOM 197 O CYS A 13 2.856 -2.730 -0.941 1.00 1.00 O ATOM 198 CB CYS A 13 2.762 -0.339 1.106 1.00 1.00 C ATOM 199 SG CYS A 13 3.705 -1.577 2.035 1.00 1.00 S ATOM 0 H CYS A 13 1.414 0.644 -1.476 1.00 1.00 H new ATOM 0 HA CYS A 13 3.960 -0.439 -0.693 1.00 1.00 H new ATOM 0 HB2 CYS A 13 3.069 0.652 1.441 1.00 1.00 H new ATOM 0 HB3 CYS A 13 1.707 -0.448 1.357 1.00 1.00 H new ATOM 204 N TYR A 14 0.990 -1.593 -1.373 1.00 1.00 N ATOM 205 CA TYR A 14 0.218 -2.759 -1.920 1.00 1.00 C ATOM 206 C TYR A 14 1.078 -3.675 -2.776 1.00 1.00 C ATOM 207 O TYR A 14 1.213 -4.841 -2.479 1.00 1.00 O ATOM 208 CB TYR A 14 -0.938 -2.222 -2.766 1.00 1.00 C ATOM 209 CG TYR A 14 -2.156 -1.756 -1.933 1.00 1.00 C ATOM 210 CD1 TYR A 14 -2.072 -1.474 -0.582 1.00 1.00 C ATOM 211 CD2 TYR A 14 -3.378 -1.613 -2.562 1.00 1.00 C ATOM 212 CE1 TYR A 14 -3.184 -1.063 0.109 1.00 1.00 C ATOM 213 CE2 TYR A 14 -4.490 -1.200 -1.861 1.00 1.00 C ATOM 214 CZ TYR A 14 -4.401 -0.921 -0.515 1.00 1.00 C ATOM 215 OH TYR A 14 -5.508 -0.504 0.190 1.00 1.00 O ATOM 0 H TYR A 14 0.462 -0.720 -1.364 1.00 1.00 H new ATOM 0 HA TYR A 14 -0.145 -3.347 -1.077 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -0.579 -1.386 -3.367 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -1.260 -2.998 -3.460 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -1.128 -1.578 -0.069 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -3.463 -1.828 -3.617 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -3.102 -0.847 1.164 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -5.437 -1.094 -2.370 1.00 1.00 H new ATOM 0 HH TYR A 14 -6.281 -0.459 -0.411 1.00 1.00 H new ATOM 225 N SER A 15 1.616 -3.106 -3.816 1.00 1.00 N ATOM 226 CA SER A 15 2.497 -3.870 -4.754 1.00 1.00 C ATOM 227 C SER A 15 3.508 -4.734 -3.980 1.00 1.00 C ATOM 228 O SER A 15 3.729 -5.882 -4.310 1.00 1.00 O ATOM 229 CB SER A 15 3.244 -2.879 -5.656 1.00 1.00 C ATOM 230 OG SER A 15 2.207 -2.195 -6.339 1.00 1.00 O ATOM 0 H SER A 15 1.483 -2.126 -4.064 1.00 1.00 H new ATOM 0 HA SER A 15 1.878 -4.533 -5.358 1.00 1.00 H new ATOM 0 HB2 SER A 15 3.859 -2.193 -5.073 1.00 1.00 H new ATOM 0 HB3 SER A 15 3.909 -3.393 -6.350 1.00 1.00 H new ATOM 0 HG SER A 15 2.597 -1.531 -6.945 1.00 1.00 H new ATOM 236 N ALA A 16 4.084 -4.136 -2.965 1.00 1.00 N ATOM 237 CA ALA A 16 5.087 -4.863 -2.126 1.00 1.00 C ATOM 238 C ALA A 16 4.401 -5.988 -1.359 1.00 1.00 C ATOM 239 O ALA A 16 4.838 -7.121 -1.392 1.00 1.00 O ATOM 240 CB ALA A 16 5.744 -3.876 -1.139 1.00 1.00 C ATOM 0 H ALA A 16 3.902 -3.173 -2.681 1.00 1.00 H new ATOM 0 HA ALA A 16 5.855 -5.292 -2.770 1.00 1.00 H new ATOM 0 HB1 ALA A 16 6.475 -4.405 -0.528 1.00 1.00 H new ATOM 0 HB2 ALA A 16 6.243 -3.083 -1.696 1.00 1.00 H new ATOM 0 HB3 ALA A 16 4.979 -3.442 -0.495 1.00 1.00 H new ATOM 246 N CYS A 17 3.336 -5.628 -0.698 1.00 1.00 N ATOM 247 CA CYS A 17 2.521 -6.555 0.101 1.00 1.00 C ATOM 248 C CYS A 17 2.090 -7.746 -0.748 1.00 1.00 C ATOM 249 O CYS A 17 1.971 -8.852 -0.266 1.00 1.00 O ATOM 250 CB CYS A 17 1.361 -5.729 0.599 1.00 1.00 C ATOM 251 SG CYS A 17 1.572 -4.580 1.979 1.00 1.00 S ATOM 0 H CYS A 17 2.988 -4.669 -0.687 1.00 1.00 H new ATOM 0 HA CYS A 17 3.064 -6.988 0.941 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.993 -5.149 -0.248 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.569 -6.424 0.878 1.00 1.00 H new ATOM 256 N LYS A 18 1.854 -7.466 -2.003 1.00 1.00 N ATOM 257 CA LYS A 18 1.440 -8.514 -2.957 1.00 1.00 C ATOM 258 C LYS A 18 2.672 -9.393 -3.179 1.00 1.00 C ATOM 259 O LYS A 18 2.631 -10.601 -3.067 1.00 1.00 O ATOM 260 CB LYS A 18 0.995 -7.838 -4.260 1.00 1.00 C ATOM 261 CG LYS A 18 0.387 -8.880 -5.221 1.00 1.00 C ATOM 262 CD LYS A 18 0.010 -8.230 -6.576 1.00 1.00 C ATOM 263 CE LYS A 18 1.255 -7.667 -7.304 1.00 1.00 C ATOM 264 NZ LYS A 18 2.275 -8.735 -7.506 1.00 1.00 N ATOM 0 H LYS A 18 1.935 -6.533 -2.406 1.00 1.00 H new ATOM 0 HA LYS A 18 0.608 -9.116 -2.593 1.00 1.00 H new ATOM 0 HB2 LYS A 18 0.262 -7.061 -4.043 1.00 1.00 H new ATOM 0 HB3 LYS A 18 1.846 -7.349 -4.734 1.00 1.00 H new ATOM 0 HG2 LYS A 18 1.100 -9.687 -5.387 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -0.499 -9.325 -4.768 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -0.480 -8.968 -7.210 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -0.708 -7.427 -6.408 1.00 1.00 H new ATOM 0 HE2 LYS A 18 0.962 -7.251 -8.268 1.00 1.00 H new ATOM 0 HE3 LYS A 18 1.685 -6.852 -6.722 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 2.986 -8.410 -8.192 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 2.739 -8.948 -6.600 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 1.812 -9.593 -7.868 1.00 1.00 H new ATOM 278 N LYS A 19 3.746 -8.720 -3.493 1.00 1.00 N ATOM 279 CA LYS A 19 5.049 -9.407 -3.745 1.00 1.00 C ATOM 280 C LYS A 19 5.683 -9.987 -2.465 1.00 1.00 C ATOM 281 O LYS A 19 6.658 -10.710 -2.555 1.00 1.00 O ATOM 282 CB LYS A 19 6.017 -8.395 -4.399 1.00 1.00 C ATOM 283 CG LYS A 19 5.540 -8.004 -5.829 1.00 1.00 C ATOM 284 CD LYS A 19 5.504 -9.196 -6.833 1.00 1.00 C ATOM 285 CE LYS A 19 6.901 -9.826 -7.058 1.00 1.00 C ATOM 286 NZ LYS A 19 7.332 -10.629 -5.878 1.00 1.00 N ATOM 0 H LYS A 19 3.777 -7.705 -3.588 1.00 1.00 H new ATOM 0 HA LYS A 19 4.859 -10.253 -4.405 1.00 1.00 H new ATOM 0 HB2 LYS A 19 6.087 -7.501 -3.779 1.00 1.00 H new ATOM 0 HB3 LYS A 19 7.017 -8.826 -4.451 1.00 1.00 H new ATOM 0 HG2 LYS A 19 4.543 -7.568 -5.762 1.00 1.00 H new ATOM 0 HG3 LYS A 19 6.200 -7.231 -6.222 1.00 1.00 H new ATOM 0 HD2 LYS A 19 4.821 -9.959 -6.461 1.00 1.00 H new ATOM 0 HD3 LYS A 19 5.107 -8.851 -7.788 1.00 1.00 H new ATOM 0 HE2 LYS A 19 6.877 -10.461 -7.943 1.00 1.00 H new ATOM 0 HE3 LYS A 19 7.630 -9.039 -7.250 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 7.743 -11.528 -6.201 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 8.044 -10.097 -5.338 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 6.510 -10.823 -5.271 1.00 1.00 H new ATOM 300 N LEU A 20 5.126 -9.664 -1.321 1.00 1.00 N ATOM 301 CA LEU A 20 5.671 -10.173 -0.019 1.00 1.00 C ATOM 302 C LEU A 20 4.785 -11.303 0.517 1.00 1.00 C ATOM 303 O LEU A 20 5.263 -12.372 0.843 1.00 1.00 O ATOM 304 CB LEU A 20 5.701 -8.989 0.972 1.00 1.00 C ATOM 305 CG LEU A 20 6.690 -9.144 2.171 1.00 1.00 C ATOM 306 CD1 LEU A 20 6.401 -10.390 3.034 1.00 1.00 C ATOM 307 CD2 LEU A 20 8.151 -9.190 1.661 1.00 1.00 C ATOM 0 H LEU A 20 4.307 -9.062 -1.232 1.00 1.00 H new ATOM 0 HA LEU A 20 6.675 -10.575 -0.154 1.00 1.00 H new ATOM 0 HB2 LEU A 20 5.961 -8.084 0.423 1.00 1.00 H new ATOM 0 HB3 LEU A 20 4.696 -8.843 1.368 1.00 1.00 H new ATOM 0 HG LEU A 20 6.544 -8.271 2.807 1.00 1.00 H new ATOM 0 HD11 LEU A 20 7.121 -10.442 3.850 1.00 1.00 H new ATOM 0 HD12 LEU A 20 5.393 -10.323 3.443 1.00 1.00 H new ATOM 0 HD13 LEU A 20 6.484 -11.286 2.419 1.00 1.00 H new ATOM 0 HD21 LEU A 20 8.829 -9.298 2.508 1.00 1.00 H new ATOM 0 HD22 LEU A 20 8.274 -10.037 0.987 1.00 1.00 H new ATOM 0 HD23 LEU A 20 8.380 -8.267 1.129 1.00 1.00 H new ATOM 319 N VAL A 21 3.511 -11.016 0.580 1.00 1.00 N ATOM 320 CA VAL A 21 2.514 -12.008 1.096 1.00 1.00 C ATOM 321 C VAL A 21 1.686 -12.640 -0.024 1.00 1.00 C ATOM 322 O VAL A 21 1.363 -13.809 0.057 1.00 1.00 O ATOM 323 CB VAL A 21 1.566 -11.292 2.104 1.00 1.00 C ATOM 324 CG1 VAL A 21 0.672 -12.345 2.808 1.00 1.00 C ATOM 325 CG2 VAL A 21 2.382 -10.531 3.173 1.00 1.00 C ATOM 0 H VAL A 21 3.111 -10.123 0.292 1.00 1.00 H new ATOM 0 HA VAL A 21 3.064 -12.813 1.584 1.00 1.00 H new ATOM 0 HB VAL A 21 0.950 -10.580 1.555 1.00 1.00 H new ATOM 0 HG11 VAL A 21 0.008 -11.845 3.514 1.00 1.00 H new ATOM 0 HG12 VAL A 21 0.078 -12.874 2.063 1.00 1.00 H new ATOM 0 HG13 VAL A 21 1.301 -13.057 3.343 1.00 1.00 H new ATOM 0 HG21 VAL A 21 1.702 -10.038 3.867 1.00 1.00 H new ATOM 0 HG22 VAL A 21 3.011 -11.234 3.719 1.00 1.00 H new ATOM 0 HG23 VAL A 21 3.010 -9.784 2.688 1.00 1.00 H new ATOM 335 N GLY A 22 1.368 -11.878 -1.041 1.00 1.00 N ATOM 336 CA GLY A 22 0.570 -12.422 -2.169 1.00 1.00 C ATOM 337 C GLY A 22 -0.497 -11.473 -2.711 1.00 1.00 C ATOM 338 O GLY A 22 -0.796 -11.542 -3.888 1.00 1.00 O ATOM 0 H GLY A 22 1.631 -10.897 -1.134 1.00 1.00 H new ATOM 0 HA2 GLY A 22 1.247 -12.687 -2.981 1.00 1.00 H new ATOM 0 HA3 GLY A 22 0.086 -13.343 -1.843 1.00 1.00 H new ATOM 342 N LYS A 23 -1.045 -10.625 -1.871 1.00 1.00 N ATOM 343 CA LYS A 23 -2.105 -9.676 -2.341 1.00 1.00 C ATOM 344 C LYS A 23 -1.783 -8.192 -2.098 1.00 1.00 C ATOM 345 O LYS A 23 -1.082 -7.839 -1.167 1.00 1.00 O ATOM 346 CB LYS A 23 -3.451 -10.019 -1.651 1.00 1.00 C ATOM 347 CG LYS A 23 -3.365 -9.957 -0.118 1.00 1.00 C ATOM 348 CD LYS A 23 -2.803 -11.276 0.446 1.00 1.00 C ATOM 349 CE LYS A 23 -2.568 -11.097 1.934 1.00 1.00 C ATOM 350 NZ LYS A 23 -1.540 -10.043 2.179 1.00 1.00 N ATOM 0 H LYS A 23 -0.804 -10.550 -0.883 1.00 1.00 H new ATOM 0 HA LYS A 23 -2.163 -9.806 -3.422 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -4.218 -9.326 -1.996 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -3.765 -11.018 -1.953 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -2.728 -9.125 0.183 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -4.354 -9.768 0.300 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -3.502 -12.093 0.268 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -1.872 -11.537 -0.057 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -3.502 -10.823 2.425 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -2.242 -12.040 2.372 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -0.793 -10.423 2.794 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -1.125 -9.746 1.273 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -1.985 -9.224 2.641 1.00 1.00 H new ATOM 364 N ALA A 24 -2.326 -7.389 -2.978 1.00 1.00 N ATOM 365 CA ALA A 24 -2.166 -5.901 -2.955 1.00 1.00 C ATOM 366 C ALA A 24 -2.950 -5.253 -1.796 1.00 1.00 C ATOM 367 O ALA A 24 -3.943 -4.580 -2.014 1.00 1.00 O ATOM 368 CB ALA A 24 -2.643 -5.370 -4.322 1.00 1.00 C ATOM 0 H ALA A 24 -2.903 -7.723 -3.750 1.00 1.00 H new ATOM 0 HA ALA A 24 -1.121 -5.642 -2.785 1.00 1.00 H new ATOM 0 HB1 ALA A 24 -2.542 -4.285 -4.346 1.00 1.00 H new ATOM 0 HB2 ALA A 24 -2.036 -5.808 -5.114 1.00 1.00 H new ATOM 0 HB3 ALA A 24 -3.688 -5.641 -4.473 1.00 1.00 H new ATOM 374 N THR A 25 -2.479 -5.474 -0.597 1.00 1.00 N ATOM 375 CA THR A 25 -3.143 -4.906 0.613 1.00 1.00 C ATOM 376 C THR A 25 -2.158 -4.075 1.432 1.00 1.00 C ATOM 377 O THR A 25 -1.029 -3.855 1.047 1.00 1.00 O ATOM 378 CB THR A 25 -3.709 -6.096 1.446 1.00 1.00 C ATOM 379 OG1 THR A 25 -4.425 -5.571 2.555 1.00 1.00 O ATOM 380 CG2 THR A 25 -2.596 -6.978 2.056 1.00 1.00 C ATOM 0 H THR A 25 -1.649 -6.033 -0.402 1.00 1.00 H new ATOM 0 HA THR A 25 -3.954 -4.237 0.323 1.00 1.00 H new ATOM 0 HB THR A 25 -4.321 -6.691 0.768 1.00 1.00 H new ATOM 0 HG1 THR A 25 -4.789 -6.308 3.088 1.00 1.00 H new ATOM 0 HG21 THR A 25 -3.047 -7.791 2.625 1.00 1.00 H new ATOM 0 HG22 THR A 25 -1.981 -7.392 1.257 1.00 1.00 H new ATOM 0 HG23 THR A 25 -1.974 -6.374 2.717 1.00 1.00 H new ATOM 388 N GLY A 26 -2.663 -3.647 2.555 1.00 1.00 N ATOM 389 CA GLY A 26 -1.880 -2.816 3.516 1.00 1.00 C ATOM 390 C GLY A 26 -2.569 -1.485 3.821 1.00 1.00 C ATOM 391 O GLY A 26 -3.646 -1.198 3.338 1.00 1.00 O ATOM 0 H GLY A 26 -3.617 -3.845 2.857 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -1.739 -3.371 4.443 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -0.889 -2.625 3.105 1.00 1.00 H new ATOM 395 N LYS A 27 -1.897 -0.719 4.641 1.00 1.00 N ATOM 396 CA LYS A 27 -2.399 0.610 5.056 1.00 1.00 C ATOM 397 C LYS A 27 -1.199 1.561 5.177 1.00 1.00 C ATOM 398 O LYS A 27 -0.057 1.150 5.116 1.00 1.00 O ATOM 399 CB LYS A 27 -3.155 0.402 6.411 1.00 1.00 C ATOM 400 CG LYS A 27 -3.856 1.674 6.987 1.00 1.00 C ATOM 401 CD LYS A 27 -5.261 1.961 6.360 1.00 1.00 C ATOM 402 CE LYS A 27 -5.242 2.220 4.838 1.00 1.00 C ATOM 403 NZ LYS A 27 -4.301 3.323 4.493 1.00 1.00 N ATOM 0 H LYS A 27 -0.997 -0.974 5.047 1.00 1.00 H new ATOM 0 HA LYS A 27 -3.088 1.055 4.338 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -3.906 -0.376 6.273 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -2.445 0.032 7.151 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -3.967 1.559 8.065 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -3.212 2.538 6.823 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -5.916 1.114 6.563 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -5.697 2.827 6.858 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -4.948 1.310 4.315 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -6.246 2.474 4.497 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -4.798 4.037 3.923 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -3.946 3.762 5.366 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -3.502 2.940 3.948 1.00 1.00 H new ATOM 417 N CYS A 28 -1.514 2.815 5.350 1.00 1.00 N ATOM 418 CA CYS A 28 -0.494 3.894 5.492 1.00 1.00 C ATOM 419 C CYS A 28 -0.541 4.333 6.945 1.00 1.00 C ATOM 420 O CYS A 28 -1.531 4.852 7.424 1.00 1.00 O ATOM 421 CB CYS A 28 -0.873 5.023 4.586 1.00 1.00 C ATOM 422 SG CYS A 28 0.184 6.479 4.460 1.00 1.00 S ATOM 0 H CYS A 28 -2.476 3.149 5.401 1.00 1.00 H new ATOM 0 HA CYS A 28 0.510 3.562 5.226 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -0.977 4.611 3.582 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -1.861 5.366 4.893 1.00 1.00 H new ATOM 427 N THR A 29 0.552 4.084 7.586 1.00 1.00 N ATOM 428 CA THR A 29 0.691 4.439 9.036 1.00 1.00 C ATOM 429 C THR A 29 1.997 5.166 9.330 1.00 1.00 C ATOM 430 O THR A 29 3.065 4.700 8.988 1.00 1.00 O ATOM 431 CB THR A 29 0.622 3.160 9.833 1.00 1.00 C ATOM 432 OG1 THR A 29 -0.655 2.632 9.520 1.00 1.00 O ATOM 433 CG2 THR A 29 0.594 3.379 11.335 1.00 1.00 C ATOM 0 H THR A 29 1.374 3.644 7.173 1.00 1.00 H new ATOM 0 HA THR A 29 -0.115 5.120 9.311 1.00 1.00 H new ATOM 0 HB THR A 29 1.490 2.545 9.595 1.00 1.00 H new ATOM 0 HG1 THR A 29 -0.998 2.129 10.288 1.00 1.00 H new ATOM 0 HG21 THR A 29 0.544 2.416 11.842 1.00 1.00 H new ATOM 0 HG22 THR A 29 1.498 3.905 11.643 1.00 1.00 H new ATOM 0 HG23 THR A 29 -0.280 3.974 11.600 1.00 1.00 H new ATOM 441 N ASN A 30 1.837 6.279 9.988 1.00 1.00 N ATOM 442 CA ASN A 30 2.971 7.172 10.387 1.00 1.00 C ATOM 443 C ASN A 30 3.928 7.390 9.193 1.00 1.00 C ATOM 444 O ASN A 30 5.135 7.400 9.317 1.00 1.00 O ATOM 445 CB ASN A 30 3.682 6.496 11.594 1.00 1.00 C ATOM 446 CG ASN A 30 4.590 7.485 12.341 1.00 1.00 C ATOM 447 OD1 ASN A 30 5.572 7.984 11.831 1.00 1.00 O ATOM 448 ND2 ASN A 30 4.283 7.794 13.571 1.00 1.00 N ATOM 0 H ASN A 30 0.923 6.625 10.281 1.00 1.00 H new ATOM 0 HA ASN A 30 2.617 8.161 10.679 1.00 1.00 H new ATOM 0 HB2 ASN A 30 2.935 6.097 12.280 1.00 1.00 H new ATOM 0 HB3 ASN A 30 4.275 5.652 11.242 1.00 1.00 H new ATOM 0 HD21 ASN A 30 4.866 8.448 14.093 1.00 1.00 H new ATOM 0 HD22 ASN A 30 3.460 7.381 14.010 1.00 1.00 H new ATOM 455 N GLY A 31 3.309 7.555 8.049 1.00 1.00 N ATOM 456 CA GLY A 31 4.032 7.779 6.769 1.00 1.00 C ATOM 457 C GLY A 31 4.979 6.627 6.415 1.00 1.00 C ATOM 458 O GLY A 31 5.980 6.818 5.753 1.00 1.00 O ATOM 0 H GLY A 31 2.294 7.542 7.953 1.00 1.00 H new ATOM 0 HA2 GLY A 31 3.307 7.908 5.965 1.00 1.00 H new ATOM 0 HA3 GLY A 31 4.603 8.705 6.836 1.00 1.00 H new ATOM 462 N ARG A 32 4.610 5.473 6.889 1.00 1.00 N ATOM 463 CA ARG A 32 5.351 4.194 6.683 1.00 1.00 C ATOM 464 C ARG A 32 4.301 3.138 6.367 1.00 1.00 C ATOM 465 O ARG A 32 3.132 3.340 6.607 1.00 1.00 O ATOM 466 CB ARG A 32 6.052 3.782 7.944 1.00 1.00 C ATOM 467 CG ARG A 32 7.072 4.849 8.372 1.00 1.00 C ATOM 468 CD ARG A 32 7.513 4.513 9.783 1.00 1.00 C ATOM 469 NE ARG A 32 8.743 5.301 10.092 1.00 1.00 N ATOM 470 CZ ARG A 32 9.864 4.684 10.330 1.00 1.00 C ATOM 471 NH1 ARG A 32 10.482 4.106 9.337 1.00 1.00 N ATOM 472 NH2 ARG A 32 10.333 4.654 11.545 1.00 1.00 N ATOM 0 H ARG A 32 3.766 5.358 7.450 1.00 1.00 H new ATOM 0 HA ARG A 32 6.090 4.308 5.890 1.00 1.00 H new ATOM 0 HB2 ARG A 32 5.322 3.630 8.739 1.00 1.00 H new ATOM 0 HB3 ARG A 32 6.558 2.829 7.790 1.00 1.00 H new ATOM 0 HG2 ARG A 32 7.926 4.858 7.695 1.00 1.00 H new ATOM 0 HG3 ARG A 32 6.626 5.843 8.335 1.00 1.00 H new ATOM 0 HD2 ARG A 32 6.722 4.750 10.494 1.00 1.00 H new ATOM 0 HD3 ARG A 32 7.714 3.445 9.874 1.00 1.00 H new ATOM 0 HE ARG A 32 8.705 6.320 10.117 1.00 1.00 H new ATOM 0 HH11 ARG A 32 10.085 4.144 8.398 1.00 1.00 H new ATOM 0 HH12 ARG A 32 11.362 3.617 9.500 1.00 1.00 H new ATOM 0 HH21 ARG A 32 9.822 5.112 12.300 1.00 1.00 H new ATOM 0 HH22 ARG A 32 11.211 4.173 11.741 1.00 1.00 H new ATOM 486 N CYS A 33 4.734 2.030 5.835 1.00 1.00 N ATOM 487 CA CYS A 33 3.746 0.958 5.512 1.00 1.00 C ATOM 488 C CYS A 33 3.213 0.250 6.757 1.00 1.00 C ATOM 489 O CYS A 33 3.930 0.067 7.718 1.00 1.00 O ATOM 490 CB CYS A 33 4.347 -0.143 4.658 1.00 1.00 C ATOM 491 SG CYS A 33 3.186 -1.349 3.974 1.00 1.00 S ATOM 0 H CYS A 33 5.707 1.820 5.613 1.00 1.00 H new ATOM 0 HA CYS A 33 2.950 1.486 4.987 1.00 1.00 H new ATOM 0 HB2 CYS A 33 4.886 0.320 3.831 1.00 1.00 H new ATOM 0 HB3 CYS A 33 5.083 -0.678 5.258 1.00 1.00 H new ATOM 496 N ASP A 34 1.967 -0.103 6.663 1.00 1.00 N ATOM 497 CA ASP A 34 1.233 -0.830 7.733 1.00 1.00 C ATOM 498 C ASP A 34 0.561 -2.022 7.036 1.00 1.00 C ATOM 499 O ASP A 34 -0.602 -1.948 6.712 1.00 1.00 O ATOM 500 CB ASP A 34 0.235 0.112 8.336 1.00 1.00 C ATOM 501 CG ASP A 34 -0.421 -0.493 9.583 1.00 1.00 C ATOM 502 OD1 ASP A 34 -1.196 -1.420 9.406 1.00 1.00 O ATOM 503 OD2 ASP A 34 -0.111 0.000 10.653 1.00 1.00 O ATOM 0 H ASP A 34 1.396 0.094 5.841 1.00 1.00 H new ATOM 0 HA ASP A 34 1.872 -1.187 8.541 1.00 1.00 H new ATOM 0 HB2 ASP A 34 0.728 1.047 8.600 1.00 1.00 H new ATOM 0 HB3 ASP A 34 -0.532 0.353 7.600 1.00 1.00 H new ATOM 508 N CYS A 35 1.300 -3.085 6.818 1.00 1.00 N ATOM 509 CA CYS A 35 0.692 -4.273 6.129 1.00 1.00 C ATOM 510 C CYS A 35 0.461 -5.418 7.139 1.00 1.00 C ATOM 511 O CYS A 35 0.634 -6.568 6.768 1.00 1.00 O ATOM 512 CB CYS A 35 1.666 -4.688 4.986 1.00 1.00 C ATOM 513 SG CYS A 35 0.986 -5.634 3.603 1.00 1.00 S ATOM 514 OXT CYS A 35 0.106 -5.069 8.254 1.00 1.00 O ATOM 0 H CYS A 35 2.281 -3.183 7.081 1.00 1.00 H new ATOM 0 HA CYS A 35 -0.284 -4.032 5.708 1.00 1.00 H new ATOM 0 HB2 CYS A 35 2.115 -3.781 4.583 1.00 1.00 H new ATOM 0 HB3 CYS A 35 2.472 -5.273 5.428 1.00 1.00 H new