USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 215 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 1 SER N :NH3+ 174:sc= 1.02 (180deg=1.01) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.165 USER MOD Single : A 9 SER OG : rot -52:sc= 0.379 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.122 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 22.160 20.445 -10.426 1.00 0.00 N ATOM 2 CA SER A 1 22.254 19.263 -9.537 1.00 0.00 C ATOM 3 C SER A 1 23.518 18.375 -9.726 1.00 0.00 C ATOM 4 O SER A 1 24.153 18.073 -8.710 1.00 0.00 O ATOM 5 CB SER A 1 20.930 18.481 -9.586 1.00 0.00 C ATOM 6 OG SER A 1 20.737 17.935 -10.883 1.00 0.00 O ATOM 0 H1 SER A 1 21.239 20.909 -10.291 1.00 0.00 H new ATOM 0 H2 SER A 1 22.922 21.114 -10.195 1.00 0.00 H new ATOM 0 H3 SER A 1 22.253 20.143 -11.417 1.00 0.00 H new ATOM 0 HA SER A 1 22.404 19.641 -8.526 1.00 0.00 H new ATOM 0 HB2 SER A 1 20.942 17.682 -8.844 1.00 0.00 H new ATOM 0 HB3 SER A 1 20.099 19.140 -9.332 1.00 0.00 H new ATOM 0 HG SER A 1 19.893 17.437 -10.906 1.00 0.00 H new ATOM 14 N LYS A 2 23.874 17.956 -10.970 1.00 0.00 N ATOM 15 CA LYS A 2 25.075 17.151 -11.290 1.00 0.00 C ATOM 16 C LYS A 2 25.676 17.850 -12.553 1.00 0.00 C ATOM 17 O LYS A 2 25.247 17.583 -13.683 1.00 0.00 O ATOM 18 CB LYS A 2 24.623 15.668 -11.477 1.00 0.00 C ATOM 19 CG LYS A 2 25.764 14.646 -11.644 1.00 0.00 C ATOM 20 CD LYS A 2 25.302 13.182 -11.833 1.00 0.00 C ATOM 21 CE LYS A 2 26.428 12.140 -11.995 1.00 0.00 C ATOM 22 NZ LYS A 2 27.013 12.093 -13.353 1.00 0.00 N ATOM 0 H LYS A 2 23.317 18.176 -11.796 1.00 0.00 H new ATOM 0 HA LYS A 2 25.848 17.107 -10.522 1.00 0.00 H new ATOM 0 HB2 LYS A 2 24.021 15.378 -10.616 1.00 0.00 H new ATOM 0 HB3 LYS A 2 23.976 15.611 -12.352 1.00 0.00 H new ATOM 0 HG2 LYS A 2 26.369 14.935 -12.504 1.00 0.00 H new ATOM 0 HG3 LYS A 2 26.410 14.698 -10.768 1.00 0.00 H new ATOM 0 HD2 LYS A 2 24.692 12.900 -10.975 1.00 0.00 H new ATOM 0 HD3 LYS A 2 24.659 13.134 -12.712 1.00 0.00 H new ATOM 0 HE2 LYS A 2 27.218 12.360 -11.277 1.00 0.00 H new ATOM 0 HE3 LYS A 2 26.036 11.154 -11.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 27.761 11.371 -13.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 26.272 11.853 -14.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 27.418 13.021 -13.589 1.00 0.00 H new ATOM 36 N TYR A 3 26.646 18.757 -12.315 1.00 0.00 N ATOM 37 CA TYR A 3 27.299 19.581 -13.373 1.00 0.00 C ATOM 38 C TYR A 3 28.587 18.876 -13.927 1.00 0.00 C ATOM 39 O TYR A 3 29.283 18.178 -13.178 1.00 0.00 O ATOM 40 CB TYR A 3 27.521 21.027 -12.819 1.00 0.00 C ATOM 41 CG TYR A 3 28.647 21.236 -11.781 1.00 0.00 C ATOM 42 CD1 TYR A 3 29.963 21.378 -12.203 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.372 21.200 -10.425 1.00 0.00 C ATOM 44 CE1 TYR A 3 30.980 21.492 -11.283 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.396 21.296 -9.508 1.00 0.00 C ATOM 46 CZ TYR A 3 30.701 21.450 -9.933 1.00 0.00 C ATOM 47 OH TYR A 3 31.715 21.545 -9.017 1.00 0.00 O ATOM 0 H TYR A 3 27.006 18.945 -11.379 1.00 0.00 H new ATOM 0 HA TYR A 3 26.654 19.676 -14.246 1.00 0.00 H new ATOM 0 HB2 TYR A 3 27.720 21.683 -13.666 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.586 21.361 -12.370 1.00 0.00 H new ATOM 0 HD1 TYR A 3 30.189 21.399 -13.259 1.00 0.00 H new ATOM 0 HD2 TYR A 3 27.352 21.096 -10.085 1.00 0.00 H new ATOM 0 HE1 TYR A 3 31.999 21.615 -11.619 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.177 21.251 -8.451 1.00 0.00 H new ATOM 0 HH TYR A 3 31.343 21.499 -8.111 1.00 0.00 H new ATOM 57 N GLU A 4 28.912 19.132 -15.214 1.00 0.00 N ATOM 58 CA GLU A 4 30.198 18.739 -15.861 1.00 0.00 C ATOM 59 C GLU A 4 30.695 20.036 -16.566 1.00 0.00 C ATOM 60 O GLU A 4 30.001 20.518 -17.473 1.00 0.00 O ATOM 61 CB GLU A 4 29.917 17.541 -16.819 1.00 0.00 C ATOM 62 CG GLU A 4 31.100 16.929 -17.606 1.00 0.00 C ATOM 63 CD GLU A 4 30.656 15.836 -18.575 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.711 15.960 -19.798 1.00 0.00 O ATOM 65 OE2 GLU A 4 30.198 14.716 -17.929 1.00 0.00 O ATOM 0 H GLU A 4 28.283 19.625 -15.848 1.00 0.00 H new ATOM 0 HA GLU A 4 30.974 18.387 -15.181 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.465 16.744 -16.229 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.170 17.865 -17.543 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.609 17.717 -18.161 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.824 16.515 -16.904 1.00 0.00 H new ATOM 73 N TYR A 5 31.890 20.557 -16.180 1.00 0.00 N ATOM 74 CA TYR A 5 32.535 21.703 -16.900 1.00 0.00 C ATOM 75 C TYR A 5 34.026 21.451 -17.211 1.00 0.00 C ATOM 76 O TYR A 5 34.843 21.408 -16.288 1.00 0.00 O ATOM 77 CB TYR A 5 32.297 23.064 -16.222 1.00 0.00 C ATOM 78 CG TYR A 5 32.917 23.463 -14.865 1.00 0.00 C ATOM 79 CD1 TYR A 5 34.235 23.905 -14.807 1.00 0.00 C ATOM 80 CD2 TYR A 5 32.122 23.588 -13.731 1.00 0.00 C ATOM 81 CE1 TYR A 5 34.747 24.423 -13.634 1.00 0.00 C ATOM 82 CE2 TYR A 5 32.640 24.105 -12.561 1.00 0.00 C ATOM 83 CZ TYR A 5 33.954 24.518 -12.510 1.00 0.00 C ATOM 84 OH TYR A 5 34.462 25.048 -11.353 1.00 0.00 O ATOM 0 H TYR A 5 32.426 20.211 -15.384 1.00 0.00 H new ATOM 0 HA TYR A 5 32.026 21.761 -17.862 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.613 23.822 -16.938 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.218 23.164 -16.107 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.861 23.843 -15.685 1.00 0.00 H new ATOM 0 HD2 TYR A 5 31.088 23.277 -13.766 1.00 0.00 H new ATOM 0 HE1 TYR A 5 35.774 24.755 -13.597 1.00 0.00 H new ATOM 0 HE2 TYR A 5 32.015 24.186 -11.684 1.00 0.00 H new ATOM 0 HH TYR A 5 33.770 25.042 -10.659 1.00 0.00 H new ATOM 94 N THR A 6 34.353 21.318 -18.517 1.00 0.00 N ATOM 95 CA THR A 6 35.696 20.918 -19.003 1.00 0.00 C ATOM 96 C THR A 6 36.458 22.231 -19.324 1.00 0.00 C ATOM 97 O THR A 6 36.146 22.899 -20.317 1.00 0.00 O ATOM 98 CB THR A 6 35.528 19.941 -20.215 1.00 0.00 C ATOM 99 OG1 THR A 6 34.499 18.984 -19.978 1.00 0.00 O ATOM 100 CG2 THR A 6 36.773 19.115 -20.571 1.00 0.00 C ATOM 0 H THR A 6 33.687 21.487 -19.271 1.00 0.00 H new ATOM 0 HA THR A 6 36.282 20.365 -18.269 1.00 0.00 H new ATOM 0 HB THR A 6 35.301 20.620 -21.037 1.00 0.00 H new ATOM 0 HG1 THR A 6 34.419 18.391 -20.754 1.00 0.00 H new ATOM 0 HG21 THR A 6 36.552 18.472 -21.423 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.594 19.785 -20.826 1.00 0.00 H new ATOM 0 HG23 THR A 6 37.059 18.501 -19.717 1.00 0.00 H new ATOM 108 N VAL A 7 37.433 22.571 -18.453 1.00 0.00 N ATOM 109 CA VAL A 7 38.257 23.820 -18.584 1.00 0.00 C ATOM 110 C VAL A 7 39.751 23.303 -18.643 1.00 0.00 C ATOM 111 O VAL A 7 40.133 22.764 -17.595 1.00 0.00 O ATOM 112 CB VAL A 7 37.900 24.920 -17.499 1.00 0.00 C ATOM 113 CG1 VAL A 7 38.855 26.153 -17.445 1.00 0.00 C ATOM 114 CG2 VAL A 7 36.441 25.472 -17.604 1.00 0.00 C ATOM 0 H VAL A 7 37.679 22.002 -17.643 1.00 0.00 H new ATOM 0 HA VAL A 7 38.047 24.392 -19.488 1.00 0.00 H new ATOM 0 HB VAL A 7 38.023 24.345 -16.581 1.00 0.00 H new ATOM 0 HG11 VAL A 7 38.518 26.841 -16.669 1.00 0.00 H new ATOM 0 HG12 VAL A 7 39.868 25.819 -17.219 1.00 0.00 H new ATOM 0 HG13 VAL A 7 38.847 26.662 -18.409 1.00 0.00 H new ATOM 0 HG21 VAL A 7 36.278 26.219 -16.827 1.00 0.00 H new ATOM 0 HG22 VAL A 7 36.294 25.929 -18.583 1.00 0.00 H new ATOM 0 HG23 VAL A 7 35.732 24.654 -17.475 1.00 0.00 H new ATOM 138 N SER A 9 42.854 20.467 -19.426 1.00 0.00 N ATOM 139 CA SER A 9 42.787 18.999 -19.179 1.00 0.00 C ATOM 140 C SER A 9 42.200 18.682 -17.751 1.00 0.00 C ATOM 141 O SER A 9 42.785 17.899 -16.986 1.00 0.00 O ATOM 142 CB SER A 9 44.194 18.435 -19.455 1.00 0.00 C ATOM 143 OG SER A 9 44.180 17.027 -19.276 1.00 0.00 O ATOM 0 HA SER A 9 42.087 18.500 -19.849 1.00 0.00 H new ATOM 0 HB2 SER A 9 44.504 18.681 -20.471 1.00 0.00 H new ATOM 0 HB3 SER A 9 44.919 18.891 -18.782 1.00 0.00 H new ATOM 0 HG SER A 9 43.796 16.812 -18.400 1.00 0.00 H new ATOM 149 N TYR A 10 41.020 19.281 -17.396 1.00 0.00 N ATOM 150 CA TYR A 10 40.364 19.115 -16.078 1.00 0.00 C ATOM 151 C TYR A 10 38.854 19.216 -16.405 1.00 0.00 C ATOM 152 O TYR A 10 38.315 20.308 -16.622 1.00 0.00 O ATOM 153 CB TYR A 10 40.839 20.158 -15.001 1.00 0.00 C ATOM 154 CG TYR A 10 41.615 19.550 -13.813 1.00 0.00 C ATOM 155 CD1 TYR A 10 42.997 19.412 -13.868 1.00 0.00 C ATOM 156 CD2 TYR A 10 40.937 19.104 -12.683 1.00 0.00 C ATOM 157 CE1 TYR A 10 43.681 18.839 -12.814 1.00 0.00 C ATOM 158 CE2 TYR A 10 41.627 18.533 -11.634 1.00 0.00 C ATOM 159 CZ TYR A 10 42.999 18.400 -11.698 1.00 0.00 C ATOM 160 OH TYR A 10 43.682 17.829 -10.657 1.00 0.00 O ATOM 0 H TYR A 10 40.503 19.894 -18.027 1.00 0.00 H new ATOM 0 HA TYR A 10 40.624 18.166 -15.608 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.471 20.901 -15.488 1.00 0.00 H new ATOM 0 HB3 TYR A 10 39.966 20.685 -14.616 1.00 0.00 H new ATOM 0 HD1 TYR A 10 43.538 19.754 -14.738 1.00 0.00 H new ATOM 0 HD2 TYR A 10 39.863 19.206 -12.627 1.00 0.00 H new ATOM 0 HE1 TYR A 10 44.755 18.734 -12.864 1.00 0.00 H new ATOM 0 HE2 TYR A 10 41.092 18.189 -10.761 1.00 0.00 H new ATOM 0 HH TYR A 10 43.051 17.577 -9.951 1.00 0.00 H new ATOM 170 N THR A 11 38.209 18.036 -16.402 1.00 0.00 N ATOM 171 CA THR A 11 36.738 17.865 -16.540 1.00 0.00 C ATOM 172 C THR A 11 36.176 17.978 -15.091 1.00 0.00 C ATOM 173 O THR A 11 36.318 17.019 -14.321 1.00 0.00 O ATOM 174 CB THR A 11 36.447 16.519 -17.281 1.00 0.00 C ATOM 175 OG1 THR A 11 37.249 16.403 -18.453 1.00 0.00 O ATOM 176 CG2 THR A 11 34.997 16.311 -17.754 1.00 0.00 C ATOM 0 H THR A 11 38.702 17.148 -16.301 1.00 0.00 H new ATOM 0 HA THR A 11 36.243 18.618 -17.154 1.00 0.00 H new ATOM 0 HB THR A 11 36.671 15.772 -16.520 1.00 0.00 H new ATOM 0 HG1 THR A 11 37.053 15.554 -18.901 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.912 15.346 -18.254 1.00 0.00 H new ATOM 0 HG22 THR A 11 34.327 16.335 -16.895 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.724 17.105 -18.449 1.00 0.00 H new ATOM 184 N PHE A 12 35.621 19.165 -14.718 1.00 0.00 N ATOM 185 CA PHE A 12 35.221 19.448 -13.306 1.00 0.00 C ATOM 186 C PHE A 12 33.779 18.897 -13.081 1.00 0.00 C ATOM 187 O PHE A 12 32.777 19.591 -13.308 1.00 0.00 O ATOM 188 CB PHE A 12 35.332 20.956 -12.970 1.00 0.00 C ATOM 189 CG PHE A 12 36.750 21.561 -12.887 1.00 0.00 C ATOM 190 CD1 PHE A 12 37.491 21.473 -11.713 1.00 0.00 C ATOM 191 CD2 PHE A 12 37.276 22.269 -13.962 1.00 0.00 C ATOM 192 CE1 PHE A 12 38.725 22.085 -11.617 1.00 0.00 C ATOM 193 CE2 PHE A 12 38.504 22.891 -13.854 1.00 0.00 C ATOM 194 CZ PHE A 12 39.230 22.796 -12.685 1.00 0.00 C ATOM 0 H PHE A 12 35.441 19.933 -15.365 1.00 0.00 H new ATOM 0 HA PHE A 12 35.905 18.944 -12.623 1.00 0.00 H new ATOM 0 HB2 PHE A 12 34.772 21.511 -13.722 1.00 0.00 H new ATOM 0 HB3 PHE A 12 34.836 21.126 -12.014 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.098 20.922 -10.871 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.721 22.333 -14.886 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.296 22.007 -10.704 1.00 0.00 H new ATOM 0 HE2 PHE A 12 38.897 23.454 -14.688 1.00 0.00 H new ATOM 0 HZ PHE A 12 40.193 23.278 -12.606 1.00 0.00 H new ATOM 204 N ARG A 13 33.714 17.610 -12.681 1.00 0.00 N ATOM 205 CA ARG A 13 32.433 16.890 -12.433 1.00 0.00 C ATOM 206 C ARG A 13 32.242 16.860 -10.894 1.00 0.00 C ATOM 207 O ARG A 13 33.155 16.453 -10.160 1.00 0.00 O ATOM 208 CB ARG A 13 32.441 15.424 -12.956 1.00 0.00 C ATOM 209 CG ARG A 13 32.420 15.240 -14.490 1.00 0.00 C ATOM 210 CD ARG A 13 32.401 13.781 -14.961 1.00 0.00 C ATOM 211 NE ARG A 13 32.488 13.710 -16.442 1.00 0.00 N ATOM 212 CZ ARG A 13 32.278 12.609 -17.208 1.00 0.00 C ATOM 213 NH1 ARG A 13 31.954 11.385 -16.765 1.00 0.00 N ATOM 214 NH2 ARG A 13 32.405 12.756 -18.514 1.00 0.00 N ATOM 0 H ARG A 13 34.542 17.036 -12.519 1.00 0.00 H new ATOM 0 HA ARG A 13 31.632 17.406 -12.962 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.329 14.927 -12.565 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.576 14.908 -12.538 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.543 15.748 -14.891 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.295 15.733 -14.913 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.235 13.238 -14.516 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.486 13.295 -14.621 1.00 0.00 H new ATOM 0 HE ARG A 13 32.729 14.572 -16.931 1.00 0.00 H new ATOM 0 HH11 ARG A 13 31.844 11.217 -15.765 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.818 10.622 -17.428 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.651 13.666 -18.903 1.00 0.00 H new ATOM 0 HH22 ARG A 13 32.258 11.959 -19.134 1.00 0.00 H new ATOM 228 N GLY A 14 31.041 17.258 -10.450 1.00 0.00 N ATOM 229 CA GLY A 14 30.688 17.307 -9.014 1.00 0.00 C ATOM 230 C GLY A 14 29.206 17.744 -8.740 1.00 0.00 C ATOM 231 O GLY A 14 28.690 18.420 -9.639 1.00 0.00 O ATOM 0 H GLY A 14 30.286 17.555 -11.069 1.00 0.00 H new ATOM 0 HA2 GLY A 14 30.854 16.323 -8.575 1.00 0.00 H new ATOM 0 HA3 GLY A 14 31.361 17.999 -8.508 1.00 0.00 H new ATOM 235 N PRO A 15 28.461 17.472 -7.600 1.00 0.00 N ATOM 236 CA PRO A 15 27.063 17.956 -7.437 1.00 0.00 C ATOM 237 C PRO A 15 26.971 19.427 -6.926 1.00 0.00 C ATOM 238 O PRO A 15 27.845 19.880 -6.176 1.00 0.00 O ATOM 239 CB PRO A 15 26.457 16.909 -6.487 1.00 0.00 C ATOM 240 CG PRO A 15 27.603 16.422 -5.605 1.00 0.00 C ATOM 241 CD PRO A 15 28.821 16.508 -6.520 1.00 0.00 C ATOM 0 HA PRO A 15 26.516 18.027 -8.377 1.00 0.00 H new ATOM 0 HB2 PRO A 15 25.660 17.345 -5.885 1.00 0.00 H new ATOM 0 HB3 PRO A 15 26.018 16.083 -7.047 1.00 0.00 H new ATOM 0 HG2 PRO A 15 27.721 17.047 -4.720 1.00 0.00 H new ATOM 0 HG3 PRO A 15 27.435 15.403 -5.256 1.00 0.00 H new ATOM 0 HD2 PRO A 15 29.698 16.849 -5.970 1.00 0.00 H new ATOM 0 HD3 PRO A 15 29.066 15.531 -6.936 1.00 0.00 H new ATOM 249 N GLY A 16 25.887 20.121 -7.337 1.00 0.00 N ATOM 250 CA GLY A 16 25.566 21.499 -6.891 1.00 0.00 C ATOM 251 C GLY A 16 26.325 22.547 -7.719 1.00 0.00 C ATOM 252 O GLY A 16 27.522 22.721 -7.476 1.00 0.00 O ATOM 0 H GLY A 16 25.204 19.740 -7.992 1.00 0.00 H new ATOM 0 HA2 GLY A 16 24.493 21.671 -6.979 1.00 0.00 H new ATOM 0 HA3 GLY A 16 25.821 21.611 -5.837 1.00 0.00 H new ATOM 256 N CYS A 17 25.629 23.227 -8.656 1.00 0.00 N ATOM 257 CA CYS A 17 26.251 24.101 -9.690 1.00 0.00 C ATOM 258 C CYS A 17 26.775 25.455 -9.044 1.00 0.00 C ATOM 259 O CYS A 17 25.878 26.222 -8.665 1.00 0.00 O ATOM 260 CB CYS A 17 25.254 24.317 -10.848 1.00 0.00 C ATOM 261 SG CYS A 17 24.517 22.757 -11.411 1.00 0.00 S ATOM 0 H CYS A 17 24.612 23.188 -8.722 1.00 0.00 H new ATOM 0 HA CYS A 17 27.131 23.615 -10.110 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.464 24.995 -10.525 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.765 24.798 -11.682 1.00 0.00 H new ATOM 266 N PRO A 18 28.105 25.809 -8.827 1.00 0.00 N ATOM 267 CA PRO A 18 28.502 26.987 -8.004 1.00 0.00 C ATOM 268 C PRO A 18 28.614 28.324 -8.811 1.00 0.00 C ATOM 269 O PRO A 18 27.773 29.202 -8.592 1.00 0.00 O ATOM 270 CB PRO A 18 29.727 26.437 -7.237 1.00 0.00 C ATOM 271 CG PRO A 18 30.433 25.513 -8.228 1.00 0.00 C ATOM 272 CD PRO A 18 29.303 24.965 -9.099 1.00 0.00 C ATOM 0 HA PRO A 18 27.759 27.350 -7.294 1.00 0.00 H new ATOM 0 HB2 PRO A 18 30.384 27.244 -6.913 1.00 0.00 H new ATOM 0 HB3 PRO A 18 29.421 25.896 -6.342 1.00 0.00 H new ATOM 0 HG2 PRO A 18 31.168 26.055 -8.823 1.00 0.00 H new ATOM 0 HG3 PRO A 18 30.966 24.712 -7.716 1.00 0.00 H new ATOM 0 HD2 PRO A 18 29.573 25.005 -10.154 1.00 0.00 H new ATOM 0 HD3 PRO A 18 29.103 23.920 -8.861 1.00 0.00 H new ATOM 280 N THR A 19 29.611 28.458 -9.718 1.00 0.00 N ATOM 281 CA THR A 19 29.807 29.643 -10.607 1.00 0.00 C ATOM 282 C THR A 19 29.305 29.307 -12.045 1.00 0.00 C ATOM 283 O THR A 19 29.353 28.153 -12.491 1.00 0.00 O ATOM 284 CB THR A 19 31.249 30.247 -10.537 1.00 0.00 C ATOM 285 OG1 THR A 19 31.281 31.387 -11.385 1.00 0.00 O ATOM 286 CG2 THR A 19 32.488 29.392 -10.901 1.00 0.00 C ATOM 0 H THR A 19 30.318 27.736 -9.860 1.00 0.00 H new ATOM 0 HA THR A 19 29.191 30.462 -10.236 1.00 0.00 H new ATOM 0 HB THR A 19 31.370 30.413 -9.467 1.00 0.00 H new ATOM 0 HG1 THR A 19 32.175 31.788 -11.360 1.00 0.00 H new ATOM 0 HG21 THR A 19 33.390 29.993 -10.788 1.00 0.00 H new ATOM 0 HG22 THR A 19 32.542 28.529 -10.238 1.00 0.00 H new ATOM 0 HG23 THR A 19 32.405 29.052 -11.933 1.00 0.00 H new ATOM 294 N VAL A 20 28.812 30.357 -12.733 1.00 0.00 N ATOM 295 CA VAL A 20 28.270 30.262 -14.140 1.00 0.00 C ATOM 296 C VAL A 20 28.766 31.556 -14.915 1.00 0.00 C ATOM 297 O VAL A 20 27.994 32.390 -15.407 1.00 0.00 O ATOM 298 CB VAL A 20 26.711 30.046 -14.175 1.00 0.00 C ATOM 299 CG1 VAL A 20 26.095 29.853 -15.598 1.00 0.00 C ATOM 300 CG2 VAL A 20 26.085 28.956 -13.245 1.00 0.00 C ATOM 0 H VAL A 20 28.770 31.300 -12.347 1.00 0.00 H new ATOM 0 HA VAL A 20 28.652 29.375 -14.644 1.00 0.00 H new ATOM 0 HB VAL A 20 26.434 31.014 -13.759 1.00 0.00 H new ATOM 0 HG11 VAL A 20 25.018 29.712 -15.512 1.00 0.00 H new ATOM 0 HG12 VAL A 20 26.298 30.735 -16.205 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.539 28.977 -16.071 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.005 28.933 -13.388 1.00 0.00 H new ATOM 0 HG22 VAL A 20 26.505 27.981 -13.493 1.00 0.00 H new ATOM 0 HG23 VAL A 20 26.308 29.193 -12.205 1.00 0.00 H new ATOM 310 N LYS A 21 30.083 31.583 -15.062 1.00 0.00 N ATOM 311 CA LYS A 21 30.866 32.649 -15.753 1.00 0.00 C ATOM 312 C LYS A 21 30.669 32.701 -17.322 1.00 0.00 C ATOM 313 O LYS A 21 30.291 31.644 -17.846 1.00 0.00 O ATOM 314 CB LYS A 21 32.333 32.681 -15.269 1.00 0.00 C ATOM 315 CG LYS A 21 33.304 31.511 -15.597 1.00 0.00 C ATOM 316 CD LYS A 21 34.669 31.646 -14.894 1.00 0.00 C ATOM 317 CE LYS A 21 35.699 30.536 -15.188 1.00 0.00 C ATOM 318 NZ LYS A 21 36.398 30.699 -16.480 1.00 0.00 N ATOM 0 H LYS A 21 30.679 30.841 -14.695 1.00 0.00 H new ATOM 0 HA LYS A 21 30.434 33.600 -15.443 1.00 0.00 H new ATOM 0 HB2 LYS A 21 32.782 33.591 -15.667 1.00 0.00 H new ATOM 0 HB3 LYS A 21 32.310 32.784 -14.184 1.00 0.00 H new ATOM 0 HG2 LYS A 21 32.841 30.569 -15.303 1.00 0.00 H new ATOM 0 HG3 LYS A 21 33.460 31.467 -16.675 1.00 0.00 H new ATOM 0 HD2 LYS A 21 35.107 32.603 -15.177 1.00 0.00 H new ATOM 0 HD3 LYS A 21 34.498 31.679 -13.818 1.00 0.00 H new ATOM 0 HE2 LYS A 21 36.437 30.516 -14.386 1.00 0.00 H new ATOM 0 HE3 LYS A 21 35.192 29.571 -15.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 37.073 29.919 -16.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 35.704 30.689 -17.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 36.910 31.604 -16.486 1.00 0.00 H new ATOM 332 N PRO A 22 30.894 33.816 -18.119 1.00 0.00 N ATOM 333 CA PRO A 22 30.428 33.901 -19.531 1.00 0.00 C ATOM 334 C PRO A 22 31.320 33.082 -20.505 1.00 0.00 C ATOM 335 O PRO A 22 32.416 33.519 -20.879 1.00 0.00 O ATOM 336 CB PRO A 22 30.343 35.416 -19.814 1.00 0.00 C ATOM 337 CG PRO A 22 30.382 36.054 -18.425 1.00 0.00 C ATOM 338 CD PRO A 22 31.334 35.161 -17.661 1.00 0.00 C ATOM 0 HA PRO A 22 29.455 33.436 -19.692 1.00 0.00 H new ATOM 0 HB2 PRO A 22 31.175 35.754 -20.432 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.426 35.672 -20.345 1.00 0.00 H new ATOM 0 HG2 PRO A 22 30.739 37.083 -18.464 1.00 0.00 H new ATOM 0 HG3 PRO A 22 29.394 36.077 -17.965 1.00 0.00 H new ATOM 0 HD2 PRO A 22 32.376 35.361 -17.910 1.00 0.00 H new ATOM 0 HD3 PRO A 22 31.236 35.281 -16.582 1.00 0.00 H new ATOM 356 N ILE A 24 30.823 28.881 -20.520 1.00 0.00 N ATOM 357 CA ILE A 24 30.821 27.427 -20.190 1.00 0.00 C ATOM 358 C ILE A 24 29.629 26.852 -21.039 1.00 0.00 C ATOM 359 O ILE A 24 28.535 27.424 -21.144 1.00 0.00 O ATOM 360 CB ILE A 24 30.718 27.067 -18.640 1.00 0.00 C ATOM 361 CG1 ILE A 24 31.691 27.856 -17.672 1.00 0.00 C ATOM 362 CG2 ILE A 24 30.853 25.517 -18.395 1.00 0.00 C ATOM 363 CD1 ILE A 24 31.275 27.905 -16.191 1.00 0.00 C ATOM 0 HA ILE A 24 31.783 26.978 -20.437 1.00 0.00 H new ATOM 0 HB ILE A 24 29.718 27.407 -18.372 1.00 0.00 H new ATOM 0 HG12 ILE A 24 32.681 27.404 -17.736 1.00 0.00 H new ATOM 0 HG13 ILE A 24 31.784 28.879 -18.037 1.00 0.00 H new ATOM 0 HG21 ILE A 24 30.778 25.309 -17.328 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.056 24.994 -18.923 1.00 0.00 H new ATOM 0 HG23 ILE A 24 31.819 25.173 -18.764 1.00 0.00 H new ATOM 0 HD11 ILE A 24 32.015 28.470 -15.624 1.00 0.00 H new ATOM 0 HD12 ILE A 24 30.302 28.389 -16.102 1.00 0.00 H new ATOM 0 HD13 ILE A 24 31.213 26.891 -15.797 1.00 0.00 H new ATOM 375 N SER A 25 29.916 25.650 -21.554 1.00 0.00 N ATOM 376 CA SER A 25 28.908 24.716 -22.107 1.00 0.00 C ATOM 377 C SER A 25 28.557 23.756 -20.917 1.00 0.00 C ATOM 378 O SER A 25 29.101 22.651 -20.792 1.00 0.00 O ATOM 379 CB SER A 25 29.586 24.070 -23.326 1.00 0.00 C ATOM 380 OG SER A 25 28.698 23.148 -23.942 1.00 0.00 O ATOM 0 H SER A 25 30.868 25.287 -21.602 1.00 0.00 H new ATOM 0 HA SER A 25 27.967 25.137 -22.462 1.00 0.00 H new ATOM 0 HB2 SER A 25 29.878 24.839 -24.041 1.00 0.00 H new ATOM 0 HB3 SER A 25 30.498 23.559 -23.017 1.00 0.00 H new ATOM 0 HG SER A 25 29.136 22.741 -24.719 1.00 0.00 H new ATOM 386 N LEU A 26 27.682 24.262 -20.008 1.00 0.00 N ATOM 387 CA LEU A 26 27.435 23.665 -18.663 1.00 0.00 C ATOM 388 C LEU A 26 26.364 22.550 -18.741 1.00 0.00 C ATOM 389 O LEU A 26 25.425 22.648 -19.543 1.00 0.00 O ATOM 390 CB LEU A 26 27.064 24.821 -17.665 1.00 0.00 C ATOM 391 CG LEU A 26 27.267 24.618 -16.109 1.00 0.00 C ATOM 392 CD1 LEU A 26 28.747 24.614 -15.642 1.00 0.00 C ATOM 393 CD2 LEU A 26 26.517 25.723 -15.320 1.00 0.00 C ATOM 0 H LEU A 26 27.125 25.098 -20.186 1.00 0.00 H new ATOM 0 HA LEU A 26 28.334 23.175 -18.289 1.00 0.00 H new ATOM 0 HB2 LEU A 26 27.642 25.698 -17.956 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.014 25.064 -17.826 1.00 0.00 H new ATOM 0 HG LEU A 26 26.863 23.627 -15.903 1.00 0.00 H new ATOM 0 HD11 LEU A 26 28.787 24.469 -14.562 1.00 0.00 H new ATOM 0 HD12 LEU A 26 29.283 23.804 -16.137 1.00 0.00 H new ATOM 0 HD13 LEU A 26 29.212 25.566 -15.898 1.00 0.00 H new ATOM 0 HD21 LEU A 26 26.665 25.571 -14.251 1.00 0.00 H new ATOM 0 HD22 LEU A 26 26.905 26.701 -15.605 1.00 0.00 H new ATOM 0 HD23 LEU A 26 25.452 25.675 -15.549 1.00 0.00 H new ATOM 405 N ARG A 27 26.538 21.495 -17.920 1.00 0.00 N ATOM 406 CA ARG A 27 25.575 20.340 -17.860 1.00 0.00 C ATOM 407 C ARG A 27 24.989 20.157 -16.418 1.00 0.00 C ATOM 408 O ARG A 27 24.927 19.051 -15.862 1.00 0.00 O ATOM 409 CB ARG A 27 26.226 19.055 -18.469 1.00 0.00 C ATOM 410 CG ARG A 27 26.326 18.993 -20.015 1.00 0.00 C ATOM 411 CD ARG A 27 26.986 17.716 -20.551 1.00 0.00 C ATOM 412 NE ARG A 27 27.034 17.752 -22.035 1.00 0.00 N ATOM 413 CZ ARG A 27 27.718 16.898 -22.839 1.00 0.00 C ATOM 414 NH1 ARG A 27 28.474 15.866 -22.437 1.00 0.00 N ATOM 415 NH2 ARG A 27 27.629 17.103 -24.141 1.00 0.00 N ATOM 0 H ARG A 27 27.330 21.404 -17.284 1.00 0.00 H new ATOM 0 HA ARG A 27 24.708 20.557 -18.484 1.00 0.00 H new ATOM 0 HB2 ARG A 27 27.231 18.955 -18.058 1.00 0.00 H new ATOM 0 HB3 ARG A 27 25.655 18.191 -18.130 1.00 0.00 H new ATOM 0 HG2 ARG A 27 25.324 19.075 -20.436 1.00 0.00 H new ATOM 0 HG3 ARG A 27 26.892 19.856 -20.366 1.00 0.00 H new ATOM 0 HD2 ARG A 27 27.995 17.622 -20.149 1.00 0.00 H new ATOM 0 HD3 ARG A 27 26.427 16.841 -20.218 1.00 0.00 H new ATOM 0 HE ARG A 27 26.501 18.490 -22.495 1.00 0.00 H new ATOM 0 HH11 ARG A 27 28.575 15.664 -21.442 1.00 0.00 H new ATOM 0 HH12 ARG A 27 28.948 15.283 -23.126 1.00 0.00 H new ATOM 0 HH21 ARG A 27 27.066 17.875 -24.498 1.00 0.00 H new ATOM 0 HH22 ARG A 27 28.124 16.490 -24.789 1.00 0.00 H new ATOM 429 N CYS A 28 24.414 21.269 -15.907 1.00 0.00 N ATOM 430 CA CYS A 28 23.808 21.381 -14.561 1.00 0.00 C ATOM 431 C CYS A 28 22.613 20.415 -14.249 1.00 0.00 C ATOM 432 O CYS A 28 22.690 19.754 -13.209 1.00 0.00 O ATOM 433 CB CYS A 28 23.491 22.872 -14.296 1.00 0.00 C ATOM 434 SG CYS A 28 22.957 23.107 -12.596 1.00 0.00 S ATOM 0 H CYS A 28 24.357 22.139 -16.436 1.00 0.00 H new ATOM 0 HA CYS A 28 24.548 21.020 -13.846 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.375 23.479 -14.493 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.712 23.212 -14.979 1.00 0.00 H new ATOM 439 N GLU A 29 21.564 20.322 -15.111 1.00 0.00 N ATOM 440 CA GLU A 29 20.389 19.428 -14.906 1.00 0.00 C ATOM 441 C GLU A 29 20.034 18.797 -16.258 1.00 0.00 C ATOM 442 O GLU A 29 19.608 19.538 -17.170 1.00 0.00 O ATOM 443 CB GLU A 29 19.186 20.096 -14.169 1.00 0.00 C ATOM 444 CG GLU A 29 18.462 21.337 -14.757 1.00 0.00 C ATOM 445 CD GLU A 29 17.325 21.808 -13.861 1.00 0.00 C ATOM 446 OE1 GLU A 29 17.408 22.783 -13.116 1.00 0.00 O ATOM 447 OE2 GLU A 29 16.212 21.019 -13.990 1.00 0.00 O ATOM 448 OXT GLU A 29 20.180 17.565 -16.410 1.00 0.00 O ATOM 0 H GLU A 29 21.509 20.867 -15.971 1.00 0.00 H new ATOM 0 HA GLU A 29 20.663 18.639 -14.206 1.00 0.00 H new ATOM 0 HB2 GLU A 29 18.430 19.323 -14.032 1.00 0.00 H new ATOM 0 HB3 GLU A 29 19.539 20.376 -13.176 1.00 0.00 H new ATOM 0 HG2 GLU A 29 19.179 22.147 -14.889 1.00 0.00 H new ATOM 0 HG3 GLU A 29 18.069 21.094 -15.744 1.00 0.00 H new