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= 0.187 (180deg=0.176) USER MOD Single : A 1 SER OG : rot 102:sc= 0.934 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= -0.171 USER MOD Single : A 9 SER OG : rot 41:sc= 0.0511 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.094 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.00114 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 21.898 19.694 -10.986 1.00 0.00 N ATOM 2 CA SER A 1 21.852 18.451 -10.177 1.00 0.00 C ATOM 3 C SER A 1 23.190 17.660 -10.080 1.00 0.00 C ATOM 4 O SER A 1 23.534 17.272 -8.958 1.00 0.00 O ATOM 5 CB SER A 1 20.665 17.582 -10.632 1.00 0.00 C ATOM 6 OG SER A 1 19.437 18.275 -10.448 1.00 0.00 O ATOM 0 H1 SER A 1 20.991 20.196 -10.904 1.00 0.00 H new ATOM 0 H2 SER A 1 22.664 20.306 -10.639 1.00 0.00 H new ATOM 0 H3 SER A 1 22.071 19.453 -11.983 1.00 0.00 H new ATOM 0 HA SER A 1 21.694 18.762 -9.144 1.00 0.00 H new ATOM 0 HB2 SER A 1 20.784 17.315 -11.682 1.00 0.00 H new ATOM 0 HB3 SER A 1 20.651 16.651 -10.066 1.00 0.00 H new ATOM 0 HG SER A 1 19.125 18.623 -11.310 1.00 0.00 H new ATOM 14 N LYS A 2 23.918 17.415 -11.202 1.00 0.00 N ATOM 15 CA LYS A 2 25.246 16.744 -11.211 1.00 0.00 C ATOM 16 C LYS A 2 25.947 17.390 -12.435 1.00 0.00 C ATOM 17 O LYS A 2 25.610 17.089 -13.588 1.00 0.00 O ATOM 18 CB LYS A 2 25.184 15.189 -11.336 1.00 0.00 C ATOM 19 CG LYS A 2 24.737 14.419 -10.070 1.00 0.00 C ATOM 20 CD LYS A 2 24.669 12.884 -10.248 1.00 0.00 C ATOM 21 CE LYS A 2 24.232 12.082 -9.003 1.00 0.00 C ATOM 22 NZ LYS A 2 22.772 12.084 -8.768 1.00 0.00 N ATOM 0 H LYS A 2 23.597 17.680 -12.133 1.00 0.00 H new ATOM 0 HA LYS A 2 25.772 16.885 -10.267 1.00 0.00 H new ATOM 0 HB2 LYS A 2 24.502 14.938 -12.148 1.00 0.00 H new ATOM 0 HB3 LYS A 2 26.171 14.829 -11.625 1.00 0.00 H new ATOM 0 HG2 LYS A 2 25.426 14.648 -9.257 1.00 0.00 H new ATOM 0 HG3 LYS A 2 23.755 14.781 -9.767 1.00 0.00 H new ATOM 0 HD2 LYS A 2 23.978 12.662 -11.061 1.00 0.00 H new ATOM 0 HD3 LYS A 2 25.652 12.529 -10.559 1.00 0.00 H new ATOM 0 HE2 LYS A 2 24.571 11.052 -9.110 1.00 0.00 H new ATOM 0 HE3 LYS A 2 24.731 12.492 -8.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 22.557 11.526 -7.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 22.443 13.062 -8.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 22.288 11.665 -9.588 1.00 0.00 H new ATOM 36 N TYR A 3 26.881 18.317 -12.145 1.00 0.00 N ATOM 37 CA TYR A 3 27.619 19.114 -13.166 1.00 0.00 C ATOM 38 C TYR A 3 28.830 18.335 -13.770 1.00 0.00 C ATOM 39 O TYR A 3 29.482 17.573 -13.049 1.00 0.00 O ATOM 40 CB TYR A 3 28.022 20.493 -12.561 1.00 0.00 C ATOM 41 CG TYR A 3 29.061 20.550 -11.410 1.00 0.00 C ATOM 42 CD1 TYR A 3 30.417 20.413 -11.680 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.654 20.739 -10.096 1.00 0.00 C ATOM 44 CE1 TYR A 3 31.343 20.464 -10.658 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.584 20.792 -9.077 1.00 0.00 C ATOM 46 CZ TYR A 3 30.928 20.656 -9.357 1.00 0.00 C ATOM 47 OH TYR A 3 31.848 20.707 -8.343 1.00 0.00 O ATOM 0 H TYR A 3 27.153 18.542 -11.188 1.00 0.00 H new ATOM 0 HA TYR A 3 26.955 19.297 -14.011 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.404 21.108 -13.376 1.00 0.00 H new ATOM 0 HB3 TYR A 3 27.110 20.971 -12.202 1.00 0.00 H new ATOM 0 HD1 TYR A 3 30.749 20.266 -12.697 1.00 0.00 H new ATOM 0 HD2 TYR A 3 27.603 20.845 -9.870 1.00 0.00 H new ATOM 0 HE1 TYR A 3 32.395 20.353 -10.878 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.258 20.940 -8.058 1.00 0.00 H new ATOM 0 HH TYR A 3 31.387 20.849 -7.490 1.00 0.00 H new ATOM 57 N GLU A 4 29.117 18.566 -15.073 1.00 0.00 N ATOM 58 CA GLU A 4 30.351 18.105 -15.767 1.00 0.00 C ATOM 59 C GLU A 4 30.742 19.345 -16.622 1.00 0.00 C ATOM 60 O GLU A 4 30.042 19.645 -17.599 1.00 0.00 O ATOM 61 CB GLU A 4 30.048 16.806 -16.572 1.00 0.00 C ATOM 62 CG GLU A 4 31.217 16.140 -17.330 1.00 0.00 C ATOM 63 CD GLU A 4 30.764 14.908 -18.105 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.664 14.880 -19.331 1.00 0.00 O ATOM 65 OE2 GLU A 4 30.486 13.851 -17.278 1.00 0.00 O ATOM 0 H GLU A 4 28.489 19.087 -15.685 1.00 0.00 H new ATOM 0 HA GLU A 4 31.180 17.812 -15.123 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.636 16.072 -15.880 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.266 17.035 -17.296 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.660 16.860 -18.019 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.995 15.857 -16.621 1.00 0.00 H new ATOM 73 N TYR A 5 31.844 20.040 -16.249 1.00 0.00 N ATOM 74 CA TYR A 5 32.362 21.212 -17.021 1.00 0.00 C ATOM 75 C TYR A 5 33.876 21.095 -17.288 1.00 0.00 C ATOM 76 O TYR A 5 34.668 21.167 -16.343 1.00 0.00 O ATOM 77 CB TYR A 5 31.981 22.567 -16.400 1.00 0.00 C ATOM 78 CG TYR A 5 32.459 22.973 -14.986 1.00 0.00 C ATOM 79 CD1 TYR A 5 31.682 22.689 -13.869 1.00 0.00 C ATOM 80 CD2 TYR A 5 33.604 23.746 -14.829 1.00 0.00 C ATOM 81 CE1 TYR A 5 32.047 23.169 -12.626 1.00 0.00 C ATOM 82 CE2 TYR A 5 33.969 24.212 -13.582 1.00 0.00 C ATOM 83 CZ TYR A 5 33.192 23.925 -12.480 1.00 0.00 C ATOM 84 OH TYR A 5 33.544 24.405 -11.247 1.00 0.00 O ATOM 0 H TYR A 5 32.395 19.815 -15.421 1.00 0.00 H new ATOM 0 HA TYR A 5 31.859 21.184 -17.988 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.330 23.339 -17.086 1.00 0.00 H new ATOM 0 HB3 TYR A 5 30.892 22.617 -16.392 1.00 0.00 H new ATOM 0 HD1 TYR A 5 30.789 22.091 -13.973 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.212 23.984 -15.689 1.00 0.00 H new ATOM 0 HE1 TYR A 5 31.433 22.951 -11.764 1.00 0.00 H new ATOM 0 HE2 TYR A 5 34.866 24.803 -13.469 1.00 0.00 H new ATOM 0 HH TYR A 5 34.377 24.916 -11.321 1.00 0.00 H new ATOM 94 N THR A 6 34.247 20.926 -18.577 1.00 0.00 N ATOM 95 CA THR A 6 35.625 20.586 -19.003 1.00 0.00 C ATOM 96 C THR A 6 36.300 21.919 -19.417 1.00 0.00 C ATOM 97 O THR A 6 35.975 22.476 -20.473 1.00 0.00 O ATOM 98 CB THR A 6 35.557 19.503 -20.131 1.00 0.00 C ATOM 99 OG1 THR A 6 34.591 18.497 -19.834 1.00 0.00 O ATOM 100 CG2 THR A 6 36.865 18.741 -20.391 1.00 0.00 C ATOM 0 H THR A 6 33.596 21.022 -19.356 1.00 0.00 H new ATOM 0 HA THR A 6 36.231 20.139 -18.215 1.00 0.00 H new ATOM 0 HB THR A 6 35.305 20.094 -21.012 1.00 0.00 H new ATOM 0 HG1 THR A 6 34.572 17.837 -20.559 1.00 0.00 H new ATOM 0 HG21 THR A 6 36.711 18.015 -21.190 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.644 19.445 -20.685 1.00 0.00 H new ATOM 0 HG23 THR A 6 37.170 18.221 -19.483 1.00 0.00 H new ATOM 108 N VAL A 7 37.225 22.398 -18.558 1.00 0.00 N ATOM 109 CA VAL A 7 38.020 23.645 -18.805 1.00 0.00 C ATOM 110 C VAL A 7 39.427 23.080 -19.251 1.00 0.00 C ATOM 111 O VAL A 7 40.088 22.604 -18.317 1.00 0.00 O ATOM 112 CB VAL A 7 37.975 24.678 -17.602 1.00 0.00 C ATOM 113 CG1 VAL A 7 38.946 25.892 -17.730 1.00 0.00 C ATOM 114 CG2 VAL A 7 36.554 25.249 -17.301 1.00 0.00 C ATOM 0 H VAL A 7 37.450 21.942 -17.674 1.00 0.00 H new ATOM 0 HA VAL A 7 37.618 24.296 -19.581 1.00 0.00 H new ATOM 0 HB VAL A 7 38.306 24.049 -16.776 1.00 0.00 H new ATOM 0 HG11 VAL A 7 38.838 26.538 -16.858 1.00 0.00 H new ATOM 0 HG12 VAL A 7 39.973 25.532 -17.790 1.00 0.00 H new ATOM 0 HG13 VAL A 7 38.706 26.456 -18.631 1.00 0.00 H new ATOM 0 HG21 VAL A 7 36.612 25.947 -16.466 1.00 0.00 H new ATOM 0 HG22 VAL A 7 36.176 25.768 -18.182 1.00 0.00 H new ATOM 0 HG23 VAL A 7 35.880 24.431 -17.045 1.00 0.00 H new ATOM 138 N SER A 9 42.268 20.214 -20.486 1.00 0.00 N ATOM 139 CA SER A 9 42.337 18.788 -20.058 1.00 0.00 C ATOM 140 C SER A 9 41.998 18.579 -18.529 1.00 0.00 C ATOM 141 O SER A 9 42.646 17.760 -17.857 1.00 0.00 O ATOM 142 CB SER A 9 43.739 18.278 -20.455 1.00 0.00 C ATOM 143 OG SER A 9 43.912 18.294 -21.866 1.00 0.00 O ATOM 0 HA SER A 9 41.568 18.201 -20.561 1.00 0.00 H new ATOM 0 HB2 SER A 9 44.501 18.900 -19.986 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.879 17.264 -20.080 1.00 0.00 H new ATOM 0 HG SER A 9 43.518 19.112 -22.235 1.00 0.00 H new ATOM 149 N TYR A 10 40.964 19.283 -17.966 1.00 0.00 N ATOM 150 CA TYR A 10 40.625 19.233 -16.520 1.00 0.00 C ATOM 151 C TYR A 10 39.077 19.284 -16.466 1.00 0.00 C ATOM 152 O TYR A 10 38.463 20.352 -16.587 1.00 0.00 O ATOM 153 CB TYR A 10 41.328 20.373 -15.703 1.00 0.00 C ATOM 154 CG TYR A 10 41.948 19.916 -14.365 1.00 0.00 C ATOM 155 CD1 TYR A 10 43.259 19.449 -14.322 1.00 0.00 C ATOM 156 CD2 TYR A 10 41.201 19.931 -13.193 1.00 0.00 C ATOM 157 CE1 TYR A 10 43.805 19.003 -13.137 1.00 0.00 C ATOM 158 CE2 TYR A 10 41.754 19.483 -12.010 1.00 0.00 C ATOM 159 CZ TYR A 10 43.054 19.021 -11.980 1.00 0.00 C ATOM 160 OH TYR A 10 43.596 18.573 -10.804 1.00 0.00 O ATOM 0 H TYR A 10 40.351 19.894 -18.506 1.00 0.00 H new ATOM 0 HA TYR A 10 40.994 18.325 -16.042 1.00 0.00 H new ATOM 0 HB2 TYR A 10 42.111 20.814 -16.320 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.601 21.159 -15.502 1.00 0.00 H new ATOM 0 HD1 TYR A 10 43.853 19.436 -15.224 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.184 20.294 -13.208 1.00 0.00 H new ATOM 0 HE1 TYR A 10 44.822 18.639 -13.115 1.00 0.00 H new ATOM 0 HE2 TYR A 10 41.166 19.494 -11.104 1.00 0.00 H new ATOM 0 HH TYR A 10 42.934 18.655 -10.086 1.00 0.00 H new ATOM 170 N THR A 11 38.490 18.084 -16.309 1.00 0.00 N ATOM 171 CA THR A 11 37.019 17.844 -16.329 1.00 0.00 C ATOM 172 C THR A 11 36.519 18.061 -14.872 1.00 0.00 C ATOM 173 O THR A 11 36.892 17.265 -14.001 1.00 0.00 O ATOM 174 CB THR A 11 36.723 16.424 -16.913 1.00 0.00 C ATOM 175 OG1 THR A 11 37.481 16.199 -18.100 1.00 0.00 O ATOM 176 CG2 THR A 11 35.259 16.144 -17.306 1.00 0.00 C ATOM 0 H THR A 11 39.028 17.230 -16.161 1.00 0.00 H new ATOM 0 HA THR A 11 36.480 18.531 -16.981 1.00 0.00 H new ATOM 0 HB THR A 11 36.988 15.765 -16.086 1.00 0.00 H new ATOM 0 HG1 THR A 11 37.284 15.305 -18.450 1.00 0.00 H new ATOM 0 HG21 THR A 11 35.175 15.130 -17.698 1.00 0.00 H new ATOM 0 HG22 THR A 11 34.620 16.248 -16.429 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.945 16.855 -18.070 1.00 0.00 H new ATOM 184 N PHE A 12 35.731 19.141 -14.621 1.00 0.00 N ATOM 185 CA PHE A 12 35.281 19.498 -13.247 1.00 0.00 C ATOM 186 C PHE A 12 33.888 18.847 -13.051 1.00 0.00 C ATOM 187 O PHE A 12 32.868 19.374 -13.515 1.00 0.00 O ATOM 188 CB PHE A 12 35.262 21.035 -13.043 1.00 0.00 C ATOM 189 CG PHE A 12 36.643 21.709 -12.910 1.00 0.00 C ATOM 190 CD1 PHE A 12 37.240 21.855 -11.662 1.00 0.00 C ATOM 191 CD2 PHE A 12 37.306 22.186 -14.035 1.00 0.00 C ATOM 192 CE1 PHE A 12 38.468 22.472 -11.543 1.00 0.00 C ATOM 193 CE2 PHE A 12 38.535 22.802 -13.908 1.00 0.00 C ATOM 194 CZ PHE A 12 39.116 22.946 -12.664 1.00 0.00 C ATOM 0 H PHE A 12 35.396 19.775 -15.346 1.00 0.00 H new ATOM 0 HA PHE A 12 35.972 19.122 -12.493 1.00 0.00 H new ATOM 0 HB2 PHE A 12 34.736 21.488 -13.884 1.00 0.00 H new ATOM 0 HB3 PHE A 12 34.682 21.257 -12.147 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.739 21.483 -10.781 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.858 22.074 -15.011 1.00 0.00 H new ATOM 0 HE1 PHE A 12 38.923 22.584 -10.570 1.00 0.00 H new ATOM 0 HE2 PHE A 12 39.044 23.173 -14.785 1.00 0.00 H new ATOM 0 HZ PHE A 12 40.077 23.429 -12.569 1.00 0.00 H new ATOM 204 N ARG A 13 33.889 17.672 -12.391 1.00 0.00 N ATOM 205 CA ARG A 13 32.657 16.881 -12.106 1.00 0.00 C ATOM 206 C ARG A 13 32.414 16.937 -10.572 1.00 0.00 C ATOM 207 O ARG A 13 33.348 16.686 -9.796 1.00 0.00 O ATOM 208 CB ARG A 13 32.790 15.387 -12.524 1.00 0.00 C ATOM 209 CG ARG A 13 32.835 15.101 -14.041 1.00 0.00 C ATOM 210 CD ARG A 13 32.935 13.617 -14.413 1.00 0.00 C ATOM 211 NE ARG A 13 33.026 13.461 -15.886 1.00 0.00 N ATOM 212 CZ ARG A 13 33.378 12.333 -16.556 1.00 0.00 C ATOM 213 NH1 ARG A 13 33.707 11.155 -16.005 1.00 0.00 N ATOM 214 NH2 ARG A 13 33.397 12.403 -17.874 1.00 0.00 N ATOM 0 H ARG A 13 34.741 17.237 -12.037 1.00 0.00 H new ATOM 0 HA ARG A 13 31.835 17.309 -12.680 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.698 14.985 -12.073 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.952 14.837 -12.097 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.939 15.517 -14.502 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.688 15.627 -14.470 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.811 13.174 -13.939 1.00 0.00 H new ATOM 0 HD3 ARG A 13 32.064 13.081 -14.037 1.00 0.00 H new ATOM 0 HE ARG A 13 32.802 14.281 -16.450 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.707 11.049 -14.991 1.00 0.00 H new ATOM 0 HH12 ARG A 13 33.957 10.366 -16.600 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.154 13.276 -18.342 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.655 11.584 -18.425 1.00 0.00 H new ATOM 228 N GLY A 14 31.158 17.213 -10.172 1.00 0.00 N ATOM 229 CA GLY A 14 30.766 17.248 -8.744 1.00 0.00 C ATOM 230 C GLY A 14 29.243 17.510 -8.450 1.00 0.00 C ATOM 231 O GLY A 14 28.577 17.902 -9.418 1.00 0.00 O ATOM 0 H GLY A 14 30.394 17.416 -10.817 1.00 0.00 H new ATOM 0 HA2 GLY A 14 31.045 16.298 -8.288 1.00 0.00 H new ATOM 0 HA3 GLY A 14 31.350 18.023 -8.247 1.00 0.00 H new ATOM 235 N PRO A 15 28.624 17.374 -7.212 1.00 0.00 N ATOM 236 CA PRO A 15 27.196 17.734 -6.989 1.00 0.00 C ATOM 237 C PRO A 15 26.977 19.262 -6.737 1.00 0.00 C ATOM 238 O PRO A 15 27.864 19.931 -6.193 1.00 0.00 O ATOM 239 CB PRO A 15 26.814 16.835 -5.800 1.00 0.00 C ATOM 240 CG PRO A 15 28.081 16.657 -4.968 1.00 0.00 C ATOM 241 CD PRO A 15 29.199 16.710 -6.005 1.00 0.00 C ATOM 0 HA PRO A 15 26.562 17.566 -7.860 1.00 0.00 H new ATOM 0 HB2 PRO A 15 26.021 17.292 -5.207 1.00 0.00 H new ATOM 0 HB3 PRO A 15 26.439 15.872 -6.146 1.00 0.00 H new ATOM 0 HG2 PRO A 15 28.186 17.446 -4.224 1.00 0.00 H new ATOM 0 HG3 PRO A 15 28.078 15.709 -4.430 1.00 0.00 H new ATOM 0 HD2 PRO A 15 30.055 17.268 -5.625 1.00 0.00 H new ATOM 0 HD3 PRO A 15 29.554 15.708 -6.245 1.00 0.00 H new ATOM 249 N GLY A 16 25.778 19.758 -7.115 1.00 0.00 N ATOM 250 CA GLY A 16 25.337 21.151 -6.849 1.00 0.00 C ATOM 251 C GLY A 16 25.885 22.121 -7.908 1.00 0.00 C ATOM 252 O GLY A 16 27.109 22.268 -7.977 1.00 0.00 O ATOM 0 H GLY A 16 25.084 19.203 -7.616 1.00 0.00 H new ATOM 0 HA2 GLY A 16 24.248 21.195 -6.841 1.00 0.00 H new ATOM 0 HA3 GLY A 16 25.676 21.460 -5.860 1.00 0.00 H new ATOM 256 N CYS A 17 24.995 22.763 -8.701 1.00 0.00 N ATOM 257 CA CYS A 17 25.390 23.541 -9.908 1.00 0.00 C ATOM 258 C CYS A 17 26.081 24.917 -9.539 1.00 0.00 C ATOM 259 O CYS A 17 25.376 25.664 -8.848 1.00 0.00 O ATOM 260 CB CYS A 17 24.198 23.736 -10.852 1.00 0.00 C ATOM 261 SG CYS A 17 24.782 24.142 -12.503 1.00 0.00 S ATOM 0 H CYS A 17 23.990 22.759 -8.528 1.00 0.00 H new ATOM 0 HA CYS A 17 26.141 22.954 -10.437 1.00 0.00 H new ATOM 0 HB2 CYS A 17 23.596 22.828 -10.883 1.00 0.00 H new ATOM 0 HB3 CYS A 17 23.554 24.533 -10.479 1.00 0.00 H new ATOM 266 N PRO A 18 27.371 25.305 -9.885 1.00 0.00 N ATOM 267 CA PRO A 18 28.034 26.517 -9.316 1.00 0.00 C ATOM 268 C PRO A 18 27.749 27.815 -10.173 1.00 0.00 C ATOM 269 O PRO A 18 26.662 27.922 -10.753 1.00 0.00 O ATOM 270 CB PRO A 18 29.472 25.952 -9.146 1.00 0.00 C ATOM 271 CG PRO A 18 29.726 25.062 -10.359 1.00 0.00 C ATOM 272 CD PRO A 18 28.352 24.465 -10.628 1.00 0.00 C ATOM 0 HA PRO A 18 27.684 26.929 -8.370 1.00 0.00 H new ATOM 0 HB2 PRO A 18 30.204 26.758 -9.095 1.00 0.00 H new ATOM 0 HB3 PRO A 18 29.560 25.383 -8.220 1.00 0.00 H new ATOM 0 HG2 PRO A 18 30.093 25.634 -11.211 1.00 0.00 H new ATOM 0 HG3 PRO A 18 30.468 24.292 -10.148 1.00 0.00 H new ATOM 0 HD2 PRO A 18 28.132 24.465 -11.696 1.00 0.00 H new ATOM 0 HD3 PRO A 18 28.307 23.429 -10.293 1.00 0.00 H new ATOM 280 N THR A 19 28.705 28.779 -10.246 1.00 0.00 N ATOM 281 CA THR A 19 28.666 29.993 -11.120 1.00 0.00 C ATOM 282 C THR A 19 28.770 29.616 -12.646 1.00 0.00 C ATOM 283 O THR A 19 29.088 28.468 -12.986 1.00 0.00 O ATOM 284 CB THR A 19 29.781 30.994 -10.646 1.00 0.00 C ATOM 285 OG1 THR A 19 31.047 30.347 -10.574 1.00 0.00 O ATOM 286 CG2 THR A 19 29.544 31.774 -9.334 1.00 0.00 C ATOM 0 H THR A 19 29.554 28.735 -9.682 1.00 0.00 H new ATOM 0 HA THR A 19 27.701 30.491 -11.020 1.00 0.00 H new ATOM 0 HB THR A 19 29.747 31.757 -11.424 1.00 0.00 H new ATOM 0 HG1 THR A 19 31.726 30.989 -10.279 1.00 0.00 H new ATOM 0 HG21 THR A 19 30.397 32.423 -9.137 1.00 0.00 H new ATOM 0 HG22 THR A 19 28.642 32.379 -9.428 1.00 0.00 H new ATOM 0 HG23 THR A 19 29.425 31.071 -8.509 1.00 0.00 H new ATOM 294 N VAL A 20 28.393 30.558 -13.543 1.00 0.00 N ATOM 295 CA VAL A 20 28.499 30.431 -15.007 1.00 0.00 C ATOM 296 C VAL A 20 29.061 31.809 -15.526 1.00 0.00 C ATOM 297 O VAL A 20 28.345 32.685 -16.026 1.00 0.00 O ATOM 298 CB VAL A 20 27.203 29.941 -15.732 1.00 0.00 C ATOM 299 CG1 VAL A 20 26.876 28.431 -15.599 1.00 0.00 C ATOM 300 CG2 VAL A 20 25.886 30.771 -15.624 1.00 0.00 C ATOM 0 H VAL A 20 27.996 31.452 -13.254 1.00 0.00 H new ATOM 0 HA VAL A 20 29.182 29.619 -15.259 1.00 0.00 H new ATOM 0 HB VAL A 20 27.570 30.150 -16.737 1.00 0.00 H new ATOM 0 HG11 VAL A 20 25.957 28.209 -16.141 1.00 0.00 H new ATOM 0 HG12 VAL A 20 27.694 27.843 -16.015 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.746 28.178 -14.547 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.097 30.276 -16.190 1.00 0.00 H new ATOM 0 HG22 VAL A 20 25.589 30.847 -14.578 1.00 0.00 H new ATOM 0 HG23 VAL A 20 26.051 31.770 -16.028 1.00 0.00 H new ATOM 310 N LYS A 21 30.387 31.877 -15.433 1.00 0.00 N ATOM 311 CA LYS A 21 31.244 32.980 -15.957 1.00 0.00 C ATOM 312 C LYS A 21 31.358 32.972 -17.535 1.00 0.00 C ATOM 313 O LYS A 21 31.163 31.879 -18.086 1.00 0.00 O ATOM 314 CB LYS A 21 32.663 32.972 -15.299 1.00 0.00 C ATOM 315 CG LYS A 21 32.846 33.210 -13.770 1.00 0.00 C ATOM 316 CD LYS A 21 32.629 34.655 -13.266 1.00 0.00 C ATOM 317 CE LYS A 21 32.863 34.834 -11.760 1.00 0.00 C ATOM 318 NZ LYS A 21 32.629 36.234 -11.373 1.00 0.00 N ATOM 0 H LYS A 21 30.931 31.145 -14.976 1.00 0.00 H new ATOM 0 HA LYS A 21 30.743 33.907 -15.678 1.00 0.00 H new ATOM 0 HB2 LYS A 21 33.114 32.006 -15.527 1.00 0.00 H new ATOM 0 HB3 LYS A 21 33.256 33.729 -15.812 1.00 0.00 H new ATOM 0 HG2 LYS A 21 32.155 32.556 -13.238 1.00 0.00 H new ATOM 0 HG3 LYS A 21 33.854 32.901 -13.495 1.00 0.00 H new ATOM 0 HD2 LYS A 21 33.298 35.322 -13.809 1.00 0.00 H new ATOM 0 HD3 LYS A 21 31.611 34.962 -13.504 1.00 0.00 H new ATOM 0 HE2 LYS A 21 32.196 34.178 -11.200 1.00 0.00 H new ATOM 0 HE3 LYS A 21 33.883 34.544 -11.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 32.790 36.343 -10.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 33.282 36.852 -11.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 31.649 36.497 -11.599 1.00 0.00 H new ATOM 332 N PRO A 22 31.664 34.078 -18.322 1.00 0.00 N ATOM 333 CA PRO A 22 31.497 34.093 -19.805 1.00 0.00 C ATOM 334 C PRO A 22 32.598 33.276 -20.523 1.00 0.00 C ATOM 335 O PRO A 22 33.782 33.476 -20.231 1.00 0.00 O ATOM 336 CB PRO A 22 31.469 35.589 -20.169 1.00 0.00 C ATOM 337 CG PRO A 22 31.178 36.282 -18.834 1.00 0.00 C ATOM 338 CD PRO A 22 31.956 35.453 -17.838 1.00 0.00 C ATOM 0 HA PRO A 22 30.583 33.601 -20.138 1.00 0.00 H new ATOM 0 HB2 PRO A 22 32.419 35.916 -20.591 1.00 0.00 H new ATOM 0 HB3 PRO A 22 30.699 35.807 -20.909 1.00 0.00 H new ATOM 0 HG2 PRO A 22 31.509 37.321 -18.839 1.00 0.00 H new ATOM 0 HG3 PRO A 22 30.112 36.288 -18.607 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.022 35.679 -17.857 1.00 0.00 H new ATOM 0 HD3 PRO A 22 31.615 35.611 -16.815 1.00 0.00 H new ATOM 356 N ILE A 24 32.397 29.438 -20.535 1.00 0.00 N ATOM 357 CA ILE A 24 32.075 28.079 -20.051 1.00 0.00 C ATOM 358 C ILE A 24 31.028 27.195 -20.821 1.00 0.00 C ATOM 359 O ILE A 24 30.272 27.683 -21.666 1.00 0.00 O ATOM 360 CB ILE A 24 31.878 28.284 -18.460 1.00 0.00 C ATOM 361 CG1 ILE A 24 32.606 27.143 -17.683 1.00 0.00 C ATOM 362 CG2 ILE A 24 30.399 28.566 -18.007 1.00 0.00 C ATOM 363 CD1 ILE A 24 32.797 27.199 -16.147 1.00 0.00 C ATOM 0 HA ILE A 24 32.886 27.391 -20.289 1.00 0.00 H new ATOM 0 HB ILE A 24 32.364 29.220 -18.186 1.00 0.00 H new ATOM 0 HG12 ILE A 24 32.069 26.220 -17.901 1.00 0.00 H new ATOM 0 HG13 ILE A 24 33.599 27.046 -18.122 1.00 0.00 H new ATOM 0 HG21 ILE A 24 30.367 28.689 -16.924 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.039 29.476 -18.487 1.00 0.00 H new ATOM 0 HG23 ILE A 24 29.764 27.728 -18.295 1.00 0.00 H new ATOM 0 HD11 ILE A 24 33.327 26.307 -15.813 1.00 0.00 H new ATOM 0 HD12 ILE A 24 33.376 28.084 -15.884 1.00 0.00 H new ATOM 0 HD13 ILE A 24 31.823 27.245 -15.661 1.00 0.00 H new ATOM 375 N SER A 25 31.053 25.898 -20.452 1.00 0.00 N ATOM 376 CA SER A 25 30.130 24.856 -20.958 1.00 0.00 C ATOM 377 C SER A 25 29.704 23.998 -19.740 1.00 0.00 C ATOM 378 O SER A 25 30.507 23.219 -19.207 1.00 0.00 O ATOM 379 CB SER A 25 30.845 24.028 -22.042 1.00 0.00 C ATOM 380 OG SER A 25 29.974 23.023 -22.539 1.00 0.00 O ATOM 0 H SER A 25 31.729 25.536 -19.780 1.00 0.00 H new ATOM 0 HA SER A 25 29.240 25.281 -21.422 1.00 0.00 H new ATOM 0 HB2 SER A 25 31.165 24.678 -22.856 1.00 0.00 H new ATOM 0 HB3 SER A 25 31.743 23.570 -21.628 1.00 0.00 H new ATOM 0 HG SER A 25 30.436 22.502 -23.229 1.00 0.00 H new ATOM 386 N LEU A 26 28.445 24.188 -19.291 1.00 0.00 N ATOM 387 CA LEU A 26 27.805 23.376 -18.216 1.00 0.00 C ATOM 388 C LEU A 26 26.515 22.728 -18.782 1.00 0.00 C ATOM 389 O LEU A 26 25.755 23.354 -19.533 1.00 0.00 O ATOM 390 CB LEU A 26 27.498 24.266 -16.952 1.00 0.00 C ATOM 391 CG LEU A 26 28.626 24.454 -15.877 1.00 0.00 C ATOM 392 CD1 LEU A 26 29.776 25.393 -16.318 1.00 0.00 C ATOM 393 CD2 LEU A 26 28.078 24.923 -14.508 1.00 0.00 C ATOM 0 H LEU A 26 27.833 24.914 -19.663 1.00 0.00 H new ATOM 0 HA LEU A 26 28.486 22.589 -17.893 1.00 0.00 H new ATOM 0 HB2 LEU A 26 27.209 25.256 -17.306 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.629 23.840 -16.450 1.00 0.00 H new ATOM 0 HG LEU A 26 29.045 23.453 -15.769 1.00 0.00 H new ATOM 0 HD11 LEU A 26 30.512 25.468 -15.518 1.00 0.00 H new ATOM 0 HD12 LEU A 26 30.252 24.990 -17.212 1.00 0.00 H new ATOM 0 HD13 LEU A 26 29.375 26.383 -16.535 1.00 0.00 H new ATOM 0 HD21 LEU A 26 28.903 25.036 -13.805 1.00 0.00 H new ATOM 0 HD22 LEU A 26 27.570 25.880 -14.628 1.00 0.00 H new ATOM 0 HD23 LEU A 26 27.374 24.184 -14.125 1.00 0.00 H new ATOM 405 N ARG A 27 26.284 21.475 -18.338 1.00 0.00 N ATOM 406 CA ARG A 27 24.993 20.737 -18.553 1.00 0.00 C ATOM 407 C ARG A 27 24.546 20.015 -17.231 1.00 0.00 C ATOM 408 O ARG A 27 24.303 18.799 -17.194 1.00 0.00 O ATOM 409 CB ARG A 27 25.104 19.790 -19.794 1.00 0.00 C ATOM 410 CG ARG A 27 24.984 20.466 -21.185 1.00 0.00 C ATOM 411 CD ARG A 27 25.097 19.535 -22.409 1.00 0.00 C ATOM 412 NE ARG A 27 26.500 19.159 -22.746 1.00 0.00 N ATOM 413 CZ ARG A 27 26.924 18.589 -23.903 1.00 0.00 C ATOM 414 NH1 ARG A 27 26.155 18.263 -24.953 1.00 0.00 N ATOM 415 NH2 ARG A 27 28.215 18.333 -24.005 1.00 0.00 N ATOM 0 H ARG A 27 26.977 20.935 -17.820 1.00 0.00 H new ATOM 0 HA ARG A 27 24.197 21.444 -18.789 1.00 0.00 H new ATOM 0 HB2 ARG A 27 26.063 19.273 -19.746 1.00 0.00 H new ATOM 0 HB3 ARG A 27 24.327 19.029 -19.715 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.024 20.980 -21.234 1.00 0.00 H new ATOM 0 HG3 ARG A 27 25.759 21.229 -21.263 1.00 0.00 H new ATOM 0 HD2 ARG A 27 24.522 18.628 -22.220 1.00 0.00 H new ATOM 0 HD3 ARG A 27 24.644 20.025 -23.271 1.00 0.00 H new ATOM 0 HE ARG A 27 27.210 19.348 -22.039 1.00 0.00 H new ATOM 0 HH11 ARG A 27 25.151 18.442 -24.925 1.00 0.00 H new ATOM 0 HH12 ARG A 27 26.574 17.837 -25.779 1.00 0.00 H new ATOM 0 HH21 ARG A 27 28.843 18.563 -23.235 1.00 0.00 H new ATOM 0 HH22 ARG A 27 28.585 17.905 -24.854 1.00 0.00 H new ATOM 429 N CYS A 28 24.375 20.822 -16.158 1.00 0.00 N ATOM 430 CA CYS A 28 24.136 20.349 -14.782 1.00 0.00 C ATOM 431 C CYS A 28 22.674 19.922 -14.463 1.00 0.00 C ATOM 432 O CYS A 28 22.521 18.802 -13.963 1.00 0.00 O ATOM 433 CB CYS A 28 24.741 21.353 -13.786 1.00 0.00 C ATOM 434 SG CYS A 28 23.862 22.921 -13.795 1.00 0.00 S ATOM 0 H CYS A 28 24.401 21.839 -16.230 1.00 0.00 H new ATOM 0 HA CYS A 28 24.658 19.399 -14.672 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.715 20.929 -12.782 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.789 21.523 -14.034 1.00 0.00 H new ATOM 439 N GLU A 29 21.635 20.761 -14.733 1.00 0.00 N ATOM 440 CA GLU A 29 20.211 20.435 -14.464 1.00 0.00 C ATOM 441 C GLU A 29 19.617 19.918 -15.785 1.00 0.00 C ATOM 442 O GLU A 29 19.203 18.739 -15.829 1.00 0.00 O ATOM 443 CB GLU A 29 19.498 21.694 -13.885 1.00 0.00 C ATOM 444 CG GLU A 29 18.092 21.520 -13.257 1.00 0.00 C ATOM 445 CD GLU A 29 18.084 20.901 -11.859 1.00 0.00 C ATOM 446 OE1 GLU A 29 18.431 21.507 -10.847 1.00 0.00 O ATOM 447 OE2 GLU A 29 17.646 19.603 -11.877 1.00 0.00 O ATOM 448 OXT GLU A 29 19.564 20.681 -16.775 1.00 0.00 O ATOM 0 H GLU A 29 21.766 21.685 -15.145 1.00 0.00 H new ATOM 0 HA GLU A 29 20.082 19.657 -13.712 1.00 0.00 H new ATOM 0 HB2 GLU A 29 20.150 22.125 -13.125 1.00 0.00 H new ATOM 0 HB3 GLU A 29 19.415 22.427 -14.687 1.00 0.00 H new ATOM 0 HG2 GLU A 29 17.608 22.495 -13.209 1.00 0.00 H new ATOM 0 HG3 GLU A 29 17.489 20.897 -13.918 1.00 0.00 H new