USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 213 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.187 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 89:sc= 1.19 USER MOD Single : A 19 SER OG : rot 65:sc= 0.241 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 51:sc= 0.613 USER MOD Single : A 26 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.016) USER MOD Single : A 28 LYS NZ :NH3+ 157:sc= -0.0372 (180deg=-0.551) USER MOD Single : A 30 TYR OH : rot 30:sc= -0.359 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N CYS A 3 -2.188 -8.650 -4.479 1.00 0.00 N ATOM 24 CA CYS A 3 -1.859 -7.411 -3.782 1.00 0.00 C ATOM 25 C CYS A 3 -1.754 -7.641 -2.273 1.00 0.00 C ATOM 26 O CYS A 3 -2.719 -8.065 -1.635 1.00 0.00 O ATOM 27 CB CYS A 3 -2.920 -6.345 -4.076 1.00 0.00 C ATOM 28 SG CYS A 3 -2.308 -4.632 -3.977 1.00 0.00 S ATOM 0 HA CYS A 3 -0.891 -7.065 -4.143 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.325 -6.517 -5.073 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.744 -6.465 -3.373 1.00 0.00 H new ATOM 33 N TYR A 4 -0.578 -7.352 -1.709 1.00 0.00 N ATOM 34 CA TYR A 4 -0.354 -7.524 -0.274 1.00 0.00 C ATOM 35 C TYR A 4 -0.260 -6.175 0.429 1.00 0.00 C ATOM 36 O TYR A 4 0.311 -5.222 -0.107 1.00 0.00 O ATOM 37 CB TYR A 4 0.925 -8.325 -0.015 1.00 0.00 C ATOM 38 CG TYR A 4 0.675 -9.776 0.332 1.00 0.00 C ATOM 39 CD1 TYR A 4 0.155 -10.656 -0.608 1.00 0.00 C ATOM 40 CD2 TYR A 4 0.958 -10.263 1.604 1.00 0.00 C ATOM 41 CE1 TYR A 4 -0.075 -11.981 -0.292 1.00 0.00 C ATOM 42 CE2 TYR A 4 0.730 -11.587 1.926 1.00 0.00 C ATOM 43 CZ TYR A 4 0.214 -12.441 0.976 1.00 0.00 C ATOM 44 OH TYR A 4 -0.013 -13.762 1.294 1.00 0.00 O ATOM 0 H TYR A 4 0.229 -6.999 -2.223 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.206 -8.073 0.128 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.559 -8.277 -0.900 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.478 -7.856 0.799 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.073 -10.299 -1.601 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.362 -9.596 2.351 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.479 -12.654 -1.034 1.00 0.00 H new ATOM 0 HE2 TYR A 4 0.955 -11.951 2.918 1.00 0.00 H new ATOM 0 HH TYR A 4 0.245 -13.923 2.226 1.00 0.00 H new ATOM 54 N SER A 5 -0.817 -6.105 1.635 1.00 0.00 N ATOM 55 CA SER A 5 -0.794 -4.872 2.416 1.00 0.00 C ATOM 56 C SER A 5 0.591 -4.620 3.015 1.00 0.00 C ATOM 57 O SER A 5 0.979 -3.470 3.220 1.00 0.00 O ATOM 58 CB SER A 5 -1.849 -4.918 3.523 1.00 0.00 C ATOM 59 OG SER A 5 -3.158 -4.925 2.978 1.00 0.00 O ATOM 0 H SER A 5 -1.289 -6.886 2.092 1.00 0.00 H new ATOM 0 HA SER A 5 -1.026 -4.047 1.742 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.701 -5.808 4.134 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.729 -4.057 4.180 1.00 0.00 H new ATOM 0 HG SER A 5 -3.815 -4.956 3.705 1.00 0.00 H new ATOM 65 N SER A 6 1.340 -5.694 3.280 1.00 0.00 N ATOM 66 CA SER A 6 2.684 -5.560 3.837 1.00 0.00 C ATOM 67 C SER A 6 3.642 -5.056 2.764 1.00 0.00 C ATOM 68 O SER A 6 4.469 -4.183 3.025 1.00 0.00 O ATOM 69 CB SER A 6 3.179 -6.898 4.405 1.00 0.00 C ATOM 70 OG SER A 6 4.485 -6.780 4.949 1.00 0.00 O ATOM 0 H SER A 6 1.040 -6.656 3.119 1.00 0.00 H new ATOM 0 HA SER A 6 2.649 -4.838 4.653 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.492 -7.243 5.177 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.178 -7.652 3.617 1.00 0.00 H new ATOM 0 HG SER A 6 4.771 -7.648 5.304 1.00 0.00 H new ATOM 76 N ASP A 7 3.498 -5.588 1.552 1.00 0.00 N ATOM 77 CA ASP A 7 4.328 -5.168 0.430 1.00 0.00 C ATOM 78 C ASP A 7 3.965 -3.746 0.045 1.00 0.00 C ATOM 79 O ASP A 7 4.835 -2.890 -0.120 1.00 0.00 O ATOM 80 CB ASP A 7 4.128 -6.105 -0.760 1.00 0.00 C ATOM 81 CG ASP A 7 5.431 -6.444 -1.456 1.00 0.00 C ATOM 82 OD1 ASP A 7 6.262 -7.156 -0.850 1.00 0.00 O ATOM 83 OD2 ASP A 7 5.624 -5.997 -2.607 1.00 0.00 O ATOM 0 H ASP A 7 2.814 -6.310 1.324 1.00 0.00 H new ATOM 0 HA ASP A 7 5.377 -5.208 0.723 1.00 0.00 H new ATOM 0 HB2 ASP A 7 3.652 -7.024 -0.419 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.448 -5.640 -1.474 1.00 0.00 H new ATOM 88 N CYS A 8 2.661 -3.502 -0.063 1.00 0.00 N ATOM 89 CA CYS A 8 2.148 -2.178 -0.391 1.00 0.00 C ATOM 90 C CYS A 8 2.754 -1.136 0.530 1.00 0.00 C ATOM 91 O CYS A 8 3.299 -0.128 0.078 1.00 0.00 O ATOM 92 CB CYS A 8 0.633 -2.147 -0.240 1.00 0.00 C ATOM 93 SG CYS A 8 -0.115 -0.544 -0.666 1.00 0.00 S ATOM 0 H CYS A 8 1.939 -4.209 0.073 1.00 0.00 H new ATOM 0 HA CYS A 8 2.418 -1.955 -1.423 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.198 -2.920 -0.874 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.375 -2.396 0.789 1.00 0.00 H new ATOM 98 N ARG A 9 2.654 -1.397 1.831 1.00 0.00 N ATOM 99 CA ARG A 9 3.190 -0.497 2.833 1.00 0.00 C ATOM 100 C ARG A 9 4.676 -0.245 2.601 1.00 0.00 C ATOM 101 O ARG A 9 5.120 0.900 2.633 1.00 0.00 O ATOM 102 CB ARG A 9 2.982 -1.057 4.233 1.00 0.00 C ATOM 103 CG ARG A 9 3.644 -0.203 5.289 1.00 0.00 C ATOM 104 CD ARG A 9 2.840 -0.161 6.577 1.00 0.00 C ATOM 105 NE ARG A 9 3.333 -1.123 7.562 1.00 0.00 N ATOM 106 CZ ARG A 9 3.045 -1.076 8.865 1.00 0.00 C ATOM 107 NH1 ARG A 9 2.265 -0.111 9.350 1.00 0.00 N ATOM 108 NH2 ARG A 9 3.541 -1.995 9.686 1.00 0.00 N ATOM 0 H ARG A 9 2.204 -2.230 2.211 1.00 0.00 H new ATOM 0 HA ARG A 9 2.653 0.448 2.745 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.914 -1.127 4.440 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.383 -2.069 4.282 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.641 -0.592 5.497 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.771 0.810 4.908 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.883 0.843 6.998 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.793 -0.371 6.358 1.00 0.00 H new ATOM 0 HE ARG A 9 3.935 -1.878 7.233 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.883 0.599 8.725 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.050 -0.082 10.347 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.141 -2.735 9.321 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.322 -1.961 10.682 1.00 0.00 H new ATOM 122 N VAL A 10 5.444 -1.314 2.363 1.00 0.00 N ATOM 123 CA VAL A 10 6.880 -1.181 2.121 1.00 0.00 C ATOM 124 C VAL A 10 7.139 -0.238 0.949 1.00 0.00 C ATOM 125 O VAL A 10 8.075 0.563 0.981 1.00 0.00 O ATOM 126 CB VAL A 10 7.545 -2.549 1.844 1.00 0.00 C ATOM 127 CG1 VAL A 10 9.032 -2.383 1.570 1.00 0.00 C ATOM 128 CG2 VAL A 10 7.315 -3.510 3.006 1.00 0.00 C ATOM 0 H VAL A 10 5.096 -2.272 2.333 1.00 0.00 H new ATOM 0 HA VAL A 10 7.323 -0.766 3.026 1.00 0.00 H new ATOM 0 HB VAL A 10 7.081 -2.975 0.954 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.478 -3.359 1.378 1.00 0.00 H new ATOM 0 HG12 VAL A 10 9.172 -1.742 0.699 1.00 0.00 H new ATOM 0 HG13 VAL A 10 9.513 -1.928 2.436 1.00 0.00 H new ATOM 0 HG21 VAL A 10 7.792 -4.465 2.788 1.00 0.00 H new ATOM 0 HG22 VAL A 10 7.743 -3.090 3.916 1.00 0.00 H new ATOM 0 HG23 VAL A 10 6.245 -3.662 3.146 1.00 0.00 H new ATOM 138 N LYS A 11 6.291 -0.326 -0.075 1.00 0.00 N ATOM 139 CA LYS A 11 6.411 0.534 -1.248 1.00 0.00 C ATOM 140 C LYS A 11 6.089 1.981 -0.889 1.00 0.00 C ATOM 141 O LYS A 11 6.646 2.909 -1.469 1.00 0.00 O ATOM 142 CB LYS A 11 5.481 0.055 -2.366 1.00 0.00 C ATOM 143 CG LYS A 11 5.717 -1.388 -2.794 1.00 0.00 C ATOM 144 CD LYS A 11 4.441 -2.021 -3.329 1.00 0.00 C ATOM 145 CE LYS A 11 4.565 -2.355 -4.808 1.00 0.00 C ATOM 146 NZ LYS A 11 3.245 -2.665 -5.425 1.00 0.00 N ATOM 0 H LYS A 11 5.514 -0.985 -0.114 1.00 0.00 H new ATOM 0 HA LYS A 11 7.441 0.481 -1.601 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.448 0.160 -2.035 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.606 0.705 -3.232 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.491 -1.420 -3.561 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.084 -1.966 -1.946 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.220 -2.928 -2.767 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.604 -1.340 -3.177 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.021 -1.515 -5.332 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.232 -3.208 -4.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.376 -2.887 -6.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.820 -3.483 -4.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.616 -1.842 -5.331 1.00 0.00 H new ATOM 160 N CYS A 12 5.198 2.163 0.081 1.00 0.00 N ATOM 161 CA CYS A 12 4.817 3.498 0.523 1.00 0.00 C ATOM 162 C CYS A 12 5.841 4.042 1.518 1.00 0.00 C ATOM 163 O CYS A 12 6.173 5.225 1.486 1.00 0.00 O ATOM 164 CB CYS A 12 3.421 3.469 1.147 1.00 0.00 C ATOM 165 SG CYS A 12 2.133 2.798 0.046 1.00 0.00 S ATOM 0 H CYS A 12 4.728 1.404 0.574 1.00 0.00 H new ATOM 0 HA CYS A 12 4.795 4.161 -0.342 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.453 2.872 2.058 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.143 4.482 1.440 1.00 0.00 H new ATOM 170 N VAL A 13 6.356 3.169 2.389 1.00 0.00 N ATOM 171 CA VAL A 13 7.357 3.569 3.372 1.00 0.00 C ATOM 172 C VAL A 13 8.629 4.055 2.675 1.00 0.00 C ATOM 173 O VAL A 13 9.308 4.958 3.162 1.00 0.00 O ATOM 174 CB VAL A 13 7.700 2.401 4.321 1.00 0.00 C ATOM 175 CG1 VAL A 13 8.828 2.782 5.273 1.00 0.00 C ATOM 176 CG2 VAL A 13 6.468 1.958 5.097 1.00 0.00 C ATOM 0 H VAL A 13 6.095 2.184 2.430 1.00 0.00 H new ATOM 0 HA VAL A 13 6.937 4.385 3.960 1.00 0.00 H new ATOM 0 HB VAL A 13 8.042 1.563 3.713 1.00 0.00 H new ATOM 0 HG11 VAL A 13 9.049 1.941 5.930 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.718 3.038 4.698 1.00 0.00 H new ATOM 0 HG13 VAL A 13 8.524 3.640 5.872 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.732 1.134 5.760 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.091 2.792 5.688 1.00 0.00 H new ATOM 0 HG23 VAL A 13 5.697 1.630 4.400 1.00 0.00 H new ATOM 186 N ALA A 14 8.938 3.448 1.527 1.00 0.00 N ATOM 187 CA ALA A 14 10.120 3.811 0.751 1.00 0.00 C ATOM 188 C ALA A 14 9.834 4.957 -0.221 1.00 0.00 C ATOM 189 O ALA A 14 10.753 5.674 -0.622 1.00 0.00 O ATOM 190 CB ALA A 14 10.633 2.608 -0.014 1.00 0.00 C ATOM 0 H ALA A 14 8.381 2.699 1.115 1.00 0.00 H new ATOM 0 HA ALA A 14 10.880 4.150 1.454 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.515 2.891 -0.589 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.896 1.816 0.687 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.858 2.250 -0.691 1.00 0.00 H new ATOM 196 N MET A 15 8.565 5.130 -0.605 1.00 0.00 N ATOM 197 CA MET A 15 8.187 6.194 -1.536 1.00 0.00 C ATOM 198 C MET A 15 7.746 7.458 -0.789 1.00 0.00 C ATOM 199 O MET A 15 7.163 8.366 -1.385 1.00 0.00 O ATOM 200 CB MET A 15 7.068 5.725 -2.470 1.00 0.00 C ATOM 201 CG MET A 15 7.546 4.776 -3.559 1.00 0.00 C ATOM 202 SD MET A 15 6.237 4.329 -4.717 1.00 0.00 S ATOM 203 CE MET A 15 6.855 5.075 -6.223 1.00 0.00 C ATOM 0 H MET A 15 7.788 4.550 -0.287 1.00 0.00 H new ATOM 0 HA MET A 15 9.068 6.436 -2.131 1.00 0.00 H new ATOM 0 HB2 MET A 15 6.297 5.230 -1.880 1.00 0.00 H new ATOM 0 HB3 MET A 15 6.605 6.595 -2.935 1.00 0.00 H new ATOM 0 HG2 MET A 15 8.366 5.241 -4.106 1.00 0.00 H new ATOM 0 HG3 MET A 15 7.943 3.871 -3.098 1.00 0.00 H new ATOM 0 HE1 MET A 15 6.155 4.886 -7.037 1.00 0.00 H new ATOM 0 HE2 MET A 15 6.963 6.150 -6.079 1.00 0.00 H new ATOM 0 HE3 MET A 15 7.825 4.643 -6.472 1.00 0.00 H new ATOM 213 N GLY A 16 8.047 7.523 0.512 1.00 0.00 N ATOM 214 CA GLY A 16 7.693 8.693 1.305 1.00 0.00 C ATOM 215 C GLY A 16 6.236 8.721 1.728 1.00 0.00 C ATOM 216 O GLY A 16 5.480 9.603 1.314 1.00 0.00 O ATOM 0 H GLY A 16 8.529 6.787 1.028 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.322 8.722 2.195 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.913 9.592 0.729 1.00 0.00 H new ATOM 220 N PHE A 17 5.844 7.762 2.566 1.00 0.00 N ATOM 221 CA PHE A 17 4.469 7.676 3.065 1.00 0.00 C ATOM 222 C PHE A 17 4.467 7.164 4.505 1.00 0.00 C ATOM 223 O PHE A 17 5.511 6.771 5.032 1.00 0.00 O ATOM 224 CB PHE A 17 3.623 6.753 2.180 1.00 0.00 C ATOM 225 CG PHE A 17 3.405 7.271 0.787 1.00 0.00 C ATOM 226 CD1 PHE A 17 2.334 8.097 0.507 1.00 0.00 C ATOM 227 CD2 PHE A 17 4.267 6.925 -0.239 1.00 0.00 C ATOM 228 CE1 PHE A 17 2.122 8.572 -0.773 1.00 0.00 C ATOM 229 CE2 PHE A 17 4.064 7.397 -1.522 1.00 0.00 C ATOM 230 CZ PHE A 17 2.989 8.221 -1.789 1.00 0.00 C ATOM 0 H PHE A 17 6.462 7.030 2.916 1.00 0.00 H new ATOM 0 HA PHE A 17 4.031 8.674 3.037 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.108 5.778 2.122 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.654 6.600 2.655 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.654 8.375 1.298 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.108 6.279 -0.035 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.280 9.216 -0.979 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.745 7.122 -2.314 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.826 8.590 -2.791 1.00 0.00 H new ATOM 240 N SER A 18 3.295 7.170 5.141 1.00 0.00 N ATOM 241 CA SER A 18 3.179 6.703 6.524 1.00 0.00 C ATOM 242 C SER A 18 2.581 5.297 6.617 1.00 0.00 C ATOM 243 O SER A 18 2.497 4.729 7.708 1.00 0.00 O ATOM 244 CB SER A 18 2.354 7.687 7.357 1.00 0.00 C ATOM 245 OG SER A 18 2.974 8.959 7.404 1.00 0.00 O ATOM 0 H SER A 18 2.420 7.490 4.726 1.00 0.00 H new ATOM 0 HA SER A 18 4.190 6.652 6.928 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.355 7.781 6.931 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.233 7.300 8.369 1.00 0.00 H new ATOM 0 HG SER A 18 2.668 9.500 6.646 1.00 0.00 H new ATOM 251 N SER A 19 2.179 4.735 5.472 1.00 0.00 N ATOM 252 CA SER A 19 1.599 3.388 5.424 1.00 0.00 C ATOM 253 C SER A 19 1.119 3.040 4.016 1.00 0.00 C ATOM 254 O SER A 19 1.147 3.877 3.112 1.00 0.00 O ATOM 255 CB SER A 19 0.428 3.260 6.409 1.00 0.00 C ATOM 256 OG SER A 19 0.781 2.442 7.515 1.00 0.00 O ATOM 0 H SER A 19 2.245 5.194 4.563 1.00 0.00 H new ATOM 0 HA SER A 19 2.385 2.688 5.709 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.135 4.249 6.762 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.436 2.835 5.899 1.00 0.00 H new ATOM 0 HG SER A 19 1.498 2.874 8.026 1.00 0.00 H new ATOM 262 N GLY A 20 0.675 1.800 3.843 1.00 0.00 N ATOM 263 CA GLY A 20 0.181 1.346 2.557 1.00 0.00 C ATOM 264 C GLY A 20 -0.463 -0.022 2.651 1.00 0.00 C ATOM 265 O GLY A 20 0.009 -0.877 3.401 1.00 0.00 O ATOM 0 H GLY A 20 0.649 1.095 4.579 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.544 2.063 2.173 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.004 1.312 1.843 1.00 0.00 H new ATOM 269 N LYS A 21 -1.535 -0.236 1.895 1.00 0.00 N ATOM 270 CA LYS A 21 -2.222 -1.515 1.906 1.00 0.00 C ATOM 271 C LYS A 21 -2.891 -1.795 0.577 1.00 0.00 C ATOM 272 O LYS A 21 -2.818 -1.004 -0.356 1.00 0.00 O ATOM 273 CB LYS A 21 -3.267 -1.579 3.018 1.00 0.00 C ATOM 274 CG LYS A 21 -4.431 -0.618 2.839 1.00 0.00 C ATOM 275 CD LYS A 21 -5.278 -0.531 4.100 1.00 0.00 C ATOM 276 CE LYS A 21 -6.751 -0.777 3.805 1.00 0.00 C ATOM 277 NZ LYS A 21 -7.087 -2.228 3.803 1.00 0.00 N ATOM 0 H LYS A 21 -1.943 0.459 1.270 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.463 -2.276 2.089 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.656 -2.595 3.077 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.780 -1.368 3.970 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.052 0.372 2.585 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.051 -0.946 2.005 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.925 -1.262 4.827 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.157 0.453 4.553 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.360 -0.265 4.550 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.003 -0.346 2.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.099 -2.350 3.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.525 -2.713 3.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.871 -2.636 4.735 1.00 0.00 H new ATOM 291 N CYS A 22 -3.546 -2.929 0.522 1.00 0.00 N ATOM 292 CA CYS A 22 -4.243 -3.362 -0.677 1.00 0.00 C ATOM 293 C CYS A 22 -5.723 -3.604 -0.399 1.00 0.00 C ATOM 294 O CYS A 22 -6.083 -4.310 0.544 1.00 0.00 O ATOM 295 CB CYS A 22 -3.593 -4.630 -1.225 1.00 0.00 C ATOM 296 SG CYS A 22 -1.967 -4.352 -1.996 1.00 0.00 S ATOM 0 H CYS A 22 -3.614 -3.581 1.303 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.169 -2.569 -1.421 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.481 -5.349 -0.413 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.260 -5.080 -1.960 1.00 0.00 H new ATOM 301 N ILE A 23 -6.570 -3.018 -1.238 1.00 0.00 N ATOM 302 CA ILE A 23 -8.009 -3.160 -1.114 1.00 0.00 C ATOM 303 C ILE A 23 -8.480 -4.305 -2.029 1.00 0.00 C ATOM 304 O ILE A 23 -7.816 -5.342 -2.072 1.00 0.00 O ATOM 305 CB ILE A 23 -8.701 -1.813 -1.443 1.00 0.00 C ATOM 306 CG1 ILE A 23 -10.145 -1.809 -0.946 1.00 0.00 C ATOM 307 CG2 ILE A 23 -8.618 -1.491 -2.933 1.00 0.00 C ATOM 308 CD1 ILE A 23 -10.330 -1.058 0.355 1.00 0.00 C ATOM 0 H ILE A 23 -6.276 -2.433 -2.020 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.283 -3.416 -0.091 1.00 0.00 H new ATOM 0 HB ILE A 23 -8.166 -1.024 -0.915 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -10.783 -1.362 -1.709 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -10.479 -2.838 -0.814 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.113 -0.540 -3.128 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.572 -1.424 -3.233 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.109 -2.279 -3.504 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -11.379 -1.095 0.650 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.718 -1.518 1.131 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.027 -0.020 0.222 1.00 0.00 H new ATOM 320 N ASN A 24 -9.597 -4.141 -2.757 1.00 0.00 N ATOM 321 CA ASN A 24 -10.084 -5.185 -3.650 1.00 0.00 C ATOM 322 C ASN A 24 -8.922 -5.861 -4.373 1.00 0.00 C ATOM 323 O ASN A 24 -8.813 -7.085 -4.388 1.00 0.00 O ATOM 324 CB ASN A 24 -11.068 -4.611 -4.676 1.00 0.00 C ATOM 325 CG ASN A 24 -12.465 -5.182 -4.524 1.00 0.00 C ATOM 326 OD1 ASN A 24 -12.812 -6.180 -5.157 1.00 0.00 O ATOM 327 ND2 ASN A 24 -13.275 -4.554 -3.681 1.00 0.00 N ATOM 0 H ASN A 24 -10.171 -3.298 -2.740 1.00 0.00 H new ATOM 0 HA ASN A 24 -10.603 -5.927 -3.043 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.108 -3.527 -4.569 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.702 -4.818 -5.681 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -14.226 -4.895 -3.537 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -12.947 -3.730 -3.177 1.00 0.00 H new ATOM 334 N SER A 25 -8.044 -5.038 -4.944 1.00 0.00 N ATOM 335 CA SER A 25 -6.863 -5.515 -5.649 1.00 0.00 C ATOM 336 C SER A 25 -5.995 -4.333 -6.093 1.00 0.00 C ATOM 337 O SER A 25 -5.403 -4.354 -7.173 1.00 0.00 O ATOM 338 CB SER A 25 -7.259 -6.381 -6.856 1.00 0.00 C ATOM 339 OG SER A 25 -7.167 -7.764 -6.551 1.00 0.00 O ATOM 0 H SER A 25 -8.134 -4.022 -4.929 1.00 0.00 H new ATOM 0 HA SER A 25 -6.282 -6.135 -4.966 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.278 -6.141 -7.160 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.611 -6.149 -7.701 1.00 0.00 H new ATOM 0 HG SER A 25 -7.657 -7.950 -5.723 1.00 0.00 H new ATOM 345 N LYS A 26 -5.936 -3.295 -5.251 1.00 0.00 N ATOM 346 CA LYS A 26 -5.153 -2.102 -5.564 1.00 0.00 C ATOM 347 C LYS A 26 -4.475 -1.523 -4.323 1.00 0.00 C ATOM 348 O LYS A 26 -5.141 -1.120 -3.369 1.00 0.00 O ATOM 349 CB LYS A 26 -6.048 -1.036 -6.205 1.00 0.00 C ATOM 350 CG LYS A 26 -6.297 -1.259 -7.688 1.00 0.00 C ATOM 351 CD LYS A 26 -6.473 0.059 -8.426 1.00 0.00 C ATOM 352 CE LYS A 26 -6.463 -0.134 -9.937 1.00 0.00 C ATOM 353 NZ LYS A 26 -5.092 -0.399 -10.460 1.00 0.00 N ATOM 0 H LYS A 26 -6.419 -3.260 -4.353 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.373 -2.399 -6.265 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.005 -1.016 -5.684 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.589 -0.057 -6.066 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.462 -1.811 -8.120 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.187 -1.874 -7.821 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.413 0.522 -8.125 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.675 0.744 -8.142 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.118 -0.965 -10.200 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.868 0.756 -10.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.116 -0.423 -11.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.449 0.355 -10.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.754 -1.314 -10.100 1.00 0.00 H new ATOM 367 N CYS A 27 -3.143 -1.481 -4.359 1.00 0.00 N ATOM 368 CA CYS A 27 -2.343 -0.950 -3.275 1.00 0.00 C ATOM 369 C CYS A 27 -2.475 0.558 -3.193 1.00 0.00 C ATOM 370 O CYS A 27 -2.354 1.269 -4.192 1.00 0.00 O ATOM 371 CB CYS A 27 -0.885 -1.338 -3.491 1.00 0.00 C ATOM 372 SG CYS A 27 0.334 -0.296 -2.624 1.00 0.00 S ATOM 0 H CYS A 27 -2.593 -1.818 -5.149 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.700 -1.370 -2.335 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.749 -2.371 -3.170 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.672 -1.306 -4.559 1.00 0.00 H new ATOM 377 N LYS A 28 -2.716 1.022 -1.990 1.00 0.00 N ATOM 378 CA LYS A 28 -2.863 2.439 -1.715 1.00 0.00 C ATOM 379 C LYS A 28 -1.830 2.888 -0.694 1.00 0.00 C ATOM 380 O LYS A 28 -1.405 2.102 0.153 1.00 0.00 O ATOM 381 CB LYS A 28 -4.268 2.741 -1.199 1.00 0.00 C ATOM 382 CG LYS A 28 -4.854 1.665 -0.292 1.00 0.00 C ATOM 383 CD LYS A 28 -5.917 0.844 -1.009 1.00 0.00 C ATOM 384 CE LYS A 28 -7.325 1.266 -0.610 1.00 0.00 C ATOM 385 NZ LYS A 28 -7.489 2.749 -0.585 1.00 0.00 N ATOM 0 H LYS A 28 -2.817 0.427 -1.167 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.705 2.987 -2.644 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.246 3.685 -0.654 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.932 2.881 -2.052 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.057 1.007 0.054 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.289 2.131 0.592 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.796 0.955 -2.087 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.776 -0.212 -0.780 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.042 0.836 -1.309 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.557 0.861 0.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.495 2.989 -0.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.144 3.121 0.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.943 3.172 -1.363 1.00 0.00 H new ATOM 399 N CYS A 29 -1.434 4.154 -0.766 1.00 0.00 N ATOM 400 CA CYS A 29 -0.455 4.693 0.167 1.00 0.00 C ATOM 401 C CYS A 29 -1.113 5.651 1.145 1.00 0.00 C ATOM 402 O CYS A 29 -2.041 6.382 0.791 1.00 0.00 O ATOM 403 CB CYS A 29 0.690 5.391 -0.568 1.00 0.00 C ATOM 404 SG CYS A 29 1.873 4.248 -1.350 1.00 0.00 S ATOM 0 H CYS A 29 -1.774 4.822 -1.457 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.038 3.855 0.725 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.272 6.045 -1.333 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.226 6.027 0.136 1.00 0.00 H new ATOM 409 N TYR A 30 -0.628 5.628 2.378 1.00 0.00 N ATOM 410 CA TYR A 30 -1.161 6.473 3.429 1.00 0.00 C ATOM 411 C TYR A 30 -0.150 7.509 3.874 1.00 0.00 C ATOM 412 O TYR A 30 0.476 7.384 4.924 1.00 0.00 O ATOM 413 CB TYR A 30 -1.611 5.621 4.603 1.00 0.00 C ATOM 414 CG TYR A 30 -2.742 4.709 4.220 1.00 0.00 C ATOM 415 CD1 TYR A 30 -3.955 5.234 3.814 1.00 0.00 C ATOM 416 CD2 TYR A 30 -2.589 3.334 4.241 1.00 0.00 C ATOM 417 CE1 TYR A 30 -4.997 4.412 3.443 1.00 0.00 C ATOM 418 CE2 TYR A 30 -3.621 2.503 3.874 1.00 0.00 C ATOM 419 CZ TYR A 30 -4.827 3.045 3.475 1.00 0.00 C ATOM 420 OH TYR A 30 -5.867 2.225 3.107 1.00 0.00 O ATOM 0 H TYR A 30 0.141 5.026 2.674 1.00 0.00 H new ATOM 0 HA TYR A 30 -2.022 7.009 3.030 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -0.772 5.028 4.967 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.925 6.267 5.423 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -4.088 6.305 3.787 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.646 2.908 4.550 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -5.940 4.836 3.130 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -3.489 1.431 3.898 1.00 0.00 H new ATOM 0 HH TYR A 30 -6.423 2.680 2.440 1.00 0.00 H new ATOM 430 N LYS A 31 -0.011 8.530 3.043 1.00 0.00 N ATOM 431 CA LYS A 31 0.912 9.643 3.294 1.00 0.00 C ATOM 432 C LYS A 31 0.883 10.088 4.758 1.00 0.00 C ATOM 433 O LYS A 31 1.965 10.400 5.295 1.00 0.00 O ATOM 434 CB LYS A 31 0.564 10.838 2.402 1.00 0.00 C ATOM 435 CG LYS A 31 1.685 11.242 1.462 1.00 0.00 C ATOM 436 CD LYS A 31 1.361 12.539 0.729 1.00 0.00 C ATOM 437 CE LYS A 31 1.942 13.752 1.448 1.00 0.00 C ATOM 438 NZ LYS A 31 1.666 15.026 0.721 1.00 0.00 N ATOM 439 OXT LYS A 31 -0.219 10.132 5.348 1.00 0.00 O ATOM 0 H LYS A 31 -0.533 8.617 2.171 1.00 0.00 H new ATOM 0 HA LYS A 31 1.915 9.285 3.061 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.322 10.596 1.815 1.00 0.00 H new ATOM 0 HB3 LYS A 31 0.306 11.689 3.033 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.609 11.364 2.027 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.857 10.447 0.737 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.757 12.493 -0.285 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.280 12.649 0.644 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.523 13.811 2.453 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.019 13.625 1.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 2.080 15.822 1.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.087 14.982 -0.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.638 15.163 0.638 1.00 0.00 H new