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+ -111:sc= 0.543 (180deg=0.306) 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 30:sc= 0 USER MOD Single : A 6 THR OG1 : rot 45:sc= 0.0355 USER MOD Single : A 9 SER OG : rot 28:sc= 0.0419 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.21 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 22.010 19.801 -10.535 1.00 0.00 N ATOM 2 CA SER A 1 22.099 18.606 -9.662 1.00 0.00 C ATOM 3 C SER A 1 23.446 17.825 -9.737 1.00 0.00 C ATOM 4 O SER A 1 23.986 17.528 -8.666 1.00 0.00 O ATOM 5 CB SER A 1 20.852 17.728 -9.878 1.00 0.00 C ATOM 6 OG SER A 1 20.851 16.644 -8.959 1.00 0.00 O ATOM 0 H1 SER A 1 22.001 20.660 -9.948 1.00 0.00 H new ATOM 0 H2 SER A 1 22.830 19.826 -11.174 1.00 0.00 H new ATOM 0 H3 SER A 1 21.136 19.756 -11.096 1.00 0.00 H new ATOM 0 HA SER A 1 22.106 18.958 -8.630 1.00 0.00 H new ATOM 0 HB2 SER A 1 19.950 18.326 -9.748 1.00 0.00 H new ATOM 0 HB3 SER A 1 20.838 17.348 -10.900 1.00 0.00 H new ATOM 0 HG SER A 1 20.054 16.093 -9.104 1.00 0.00 H new ATOM 14 N LYS A 2 23.971 17.490 -10.946 1.00 0.00 N ATOM 15 CA LYS A 2 25.271 16.784 -11.141 1.00 0.00 C ATOM 16 C LYS A 2 25.924 17.390 -12.419 1.00 0.00 C ATOM 17 O LYS A 2 25.622 16.952 -13.536 1.00 0.00 O ATOM 18 CB LYS A 2 25.177 15.221 -11.111 1.00 0.00 C ATOM 19 CG LYS A 2 24.327 14.456 -12.167 1.00 0.00 C ATOM 20 CD LYS A 2 24.334 12.918 -12.001 1.00 0.00 C ATOM 21 CE LYS A 2 23.506 12.126 -13.035 1.00 0.00 C ATOM 22 NZ LYS A 2 22.054 12.113 -12.759 1.00 0.00 N ATOM 0 H LYS A 2 23.499 17.704 -11.825 1.00 0.00 H new ATOM 0 HA LYS A 2 25.924 16.957 -10.286 1.00 0.00 H new ATOM 0 HB2 LYS A 2 26.195 14.837 -11.179 1.00 0.00 H new ATOM 0 HB3 LYS A 2 24.796 14.941 -10.129 1.00 0.00 H new ATOM 0 HG2 LYS A 2 23.298 14.810 -12.113 1.00 0.00 H new ATOM 0 HG3 LYS A 2 24.697 14.703 -13.162 1.00 0.00 H new ATOM 0 HD2 LYS A 2 25.366 12.571 -12.048 1.00 0.00 H new ATOM 0 HD3 LYS A 2 23.962 12.677 -11.005 1.00 0.00 H new ATOM 0 HE2 LYS A 2 23.674 12.553 -14.024 1.00 0.00 H new ATOM 0 HE3 LYS A 2 23.869 11.099 -13.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 21.566 11.563 -13.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 21.881 11.679 -11.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 21.692 13.088 -12.758 1.00 0.00 H new ATOM 36 N TYR A 3 26.783 18.411 -12.218 1.00 0.00 N ATOM 37 CA TYR A 3 27.469 19.162 -13.310 1.00 0.00 C ATOM 38 C TYR A 3 28.735 18.413 -13.837 1.00 0.00 C ATOM 39 O TYR A 3 29.439 17.780 -13.043 1.00 0.00 O ATOM 40 CB TYR A 3 27.761 20.618 -12.827 1.00 0.00 C ATOM 41 CG TYR A 3 28.823 20.834 -11.715 1.00 0.00 C ATOM 42 CD1 TYR A 3 30.178 20.818 -12.026 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.440 21.004 -10.394 1.00 0.00 C ATOM 44 CE1 TYR A 3 31.125 20.975 -11.036 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.392 21.151 -9.405 1.00 0.00 C ATOM 46 CZ TYR A 3 30.734 21.141 -9.724 1.00 0.00 C ATOM 47 OH TYR A 3 31.675 21.292 -8.740 1.00 0.00 O ATOM 0 H TYR A 3 27.028 18.747 -11.286 1.00 0.00 H new ATOM 0 HA TYR A 3 26.808 19.224 -14.175 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.069 21.199 -13.696 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.822 21.044 -12.475 1.00 0.00 H new ATOM 0 HD1 TYR A 3 30.491 20.682 -13.051 1.00 0.00 H new ATOM 0 HD2 TYR A 3 27.391 21.022 -10.137 1.00 0.00 H new ATOM 0 HE1 TYR A 3 32.175 20.968 -11.289 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.085 21.274 -8.377 1.00 0.00 H new ATOM 0 HH TYR A 3 31.229 21.399 -7.874 1.00 0.00 H new ATOM 57 N GLU A 4 29.016 18.537 -15.155 1.00 0.00 N ATOM 58 CA GLU A 4 30.282 18.089 -15.797 1.00 0.00 C ATOM 59 C GLU A 4 30.637 19.279 -16.734 1.00 0.00 C ATOM 60 O GLU A 4 29.940 19.475 -17.739 1.00 0.00 O ATOM 61 CB GLU A 4 30.050 16.719 -16.502 1.00 0.00 C ATOM 62 CG GLU A 4 31.265 16.060 -17.190 1.00 0.00 C ATOM 63 CD GLU A 4 30.905 14.716 -17.808 1.00 0.00 C ATOM 64 OE1 GLU A 4 31.215 13.636 -17.307 1.00 0.00 O ATOM 65 OE2 GLU A 4 30.204 14.861 -18.975 1.00 0.00 O ATOM 0 H GLU A 4 28.362 18.957 -15.816 1.00 0.00 H new ATOM 0 HA GLU A 4 31.115 17.887 -15.124 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.662 16.020 -15.761 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.270 16.854 -17.252 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.649 16.725 -17.964 1.00 0.00 H new ATOM 0 HG3 GLU A 4 32.065 15.923 -16.462 1.00 0.00 H new ATOM 73 N TYR A 5 31.700 20.053 -16.396 1.00 0.00 N ATOM 74 CA TYR A 5 32.150 21.216 -17.225 1.00 0.00 C ATOM 75 C TYR A 5 33.679 21.251 -17.441 1.00 0.00 C ATOM 76 O TYR A 5 34.420 21.386 -16.465 1.00 0.00 O ATOM 77 CB TYR A 5 31.620 22.566 -16.694 1.00 0.00 C ATOM 78 CG TYR A 5 32.033 23.115 -15.307 1.00 0.00 C ATOM 79 CD1 TYR A 5 33.257 23.754 -15.148 1.00 0.00 C ATOM 80 CD2 TYR A 5 31.143 23.104 -14.241 1.00 0.00 C ATOM 81 CE1 TYR A 5 33.579 24.370 -13.954 1.00 0.00 C ATOM 82 CE2 TYR A 5 31.473 23.714 -13.047 1.00 0.00 C ATOM 83 CZ TYR A 5 32.689 24.348 -12.903 1.00 0.00 C ATOM 84 OH TYR A 5 33.011 24.954 -11.717 1.00 0.00 O ATOM 0 H TYR A 5 32.264 19.899 -15.560 1.00 0.00 H new ATOM 0 HA TYR A 5 31.702 21.060 -18.206 1.00 0.00 H new ATOM 0 HB2 TYR A 5 31.895 23.324 -17.428 1.00 0.00 H new ATOM 0 HB3 TYR A 5 30.532 22.501 -16.696 1.00 0.00 H new ATOM 0 HD1 TYR A 5 33.963 23.769 -15.965 1.00 0.00 H new ATOM 0 HD2 TYR A 5 30.186 22.615 -14.347 1.00 0.00 H new ATOM 0 HE1 TYR A 5 34.530 24.870 -13.845 1.00 0.00 H new ATOM 0 HE2 TYR A 5 30.776 23.694 -12.222 1.00 0.00 H new ATOM 0 HH TYR A 5 33.608 25.712 -11.889 1.00 0.00 H new ATOM 94 N THR A 6 34.125 21.206 -18.717 1.00 0.00 N ATOM 95 CA THR A 6 35.552 21.296 -19.111 1.00 0.00 C ATOM 96 C THR A 6 35.910 22.797 -19.297 1.00 0.00 C ATOM 97 O THR A 6 35.483 23.435 -20.269 1.00 0.00 O ATOM 98 CB THR A 6 35.843 20.475 -20.413 1.00 0.00 C ATOM 99 OG1 THR A 6 34.831 20.689 -21.393 1.00 0.00 O ATOM 100 CG2 THR A 6 36.047 18.961 -20.237 1.00 0.00 C ATOM 0 H THR A 6 33.496 21.105 -19.514 1.00 0.00 H new ATOM 0 HA THR A 6 36.175 20.861 -18.329 1.00 0.00 H new ATOM 0 HB THR A 6 36.807 20.867 -20.739 1.00 0.00 H new ATOM 0 HG1 THR A 6 34.630 21.646 -21.452 1.00 0.00 H new ATOM 0 HG21 THR A 6 36.241 18.505 -21.208 1.00 0.00 H new ATOM 0 HG22 THR A 6 36.895 18.783 -19.576 1.00 0.00 H new ATOM 0 HG23 THR A 6 35.150 18.521 -19.802 1.00 0.00 H new ATOM 108 N VAL A 7 36.706 23.322 -18.341 1.00 0.00 N ATOM 109 CA VAL A 7 37.373 24.663 -18.459 1.00 0.00 C ATOM 110 C VAL A 7 38.854 24.267 -18.862 1.00 0.00 C ATOM 111 O VAL A 7 39.479 23.683 -17.965 1.00 0.00 O ATOM 112 CB VAL A 7 37.140 25.591 -17.193 1.00 0.00 C ATOM 113 CG1 VAL A 7 38.084 26.825 -17.059 1.00 0.00 C ATOM 114 CG2 VAL A 7 35.672 26.116 -17.065 1.00 0.00 C ATOM 0 H VAL A 7 36.912 22.841 -17.465 1.00 0.00 H new ATOM 0 HA VAL A 7 36.958 25.336 -19.210 1.00 0.00 H new ATOM 0 HB VAL A 7 37.378 24.897 -16.387 1.00 0.00 H new ATOM 0 HG11 VAL A 7 37.829 27.382 -16.157 1.00 0.00 H new ATOM 0 HG12 VAL A 7 39.118 26.487 -16.996 1.00 0.00 H new ATOM 0 HG13 VAL A 7 37.965 27.470 -17.929 1.00 0.00 H new ATOM 0 HG21 VAL A 7 35.586 26.743 -16.178 1.00 0.00 H new ATOM 0 HG22 VAL A 7 35.416 26.700 -17.949 1.00 0.00 H new ATOM 0 HG23 VAL A 7 34.989 25.271 -16.979 1.00 0.00 H new ATOM 138 N SER A 9 41.703 21.585 -20.630 1.00 0.00 N ATOM 139 CA SER A 9 41.684 20.097 -20.559 1.00 0.00 C ATOM 140 C SER A 9 41.432 19.597 -19.086 1.00 0.00 C ATOM 141 O SER A 9 42.173 18.741 -18.579 1.00 0.00 O ATOM 142 CB SER A 9 42.999 19.596 -21.190 1.00 0.00 C ATOM 143 OG SER A 9 43.065 19.935 -22.570 1.00 0.00 O ATOM 0 HA SER A 9 40.852 19.676 -21.123 1.00 0.00 H new ATOM 0 HB2 SER A 9 43.848 20.032 -20.664 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.073 18.515 -21.074 1.00 0.00 H new ATOM 0 HG SER A 9 42.536 20.744 -22.734 1.00 0.00 H new ATOM 149 N TYR A 10 40.378 20.126 -18.384 1.00 0.00 N ATOM 150 CA TYR A 10 40.154 19.874 -16.934 1.00 0.00 C ATOM 151 C TYR A 10 38.616 19.853 -16.749 1.00 0.00 C ATOM 152 O TYR A 10 37.963 20.900 -16.656 1.00 0.00 O ATOM 153 CB TYR A 10 40.883 20.918 -16.013 1.00 0.00 C ATOM 154 CG TYR A 10 41.646 20.301 -14.821 1.00 0.00 C ATOM 155 CD1 TYR A 10 42.975 19.909 -14.965 1.00 0.00 C ATOM 156 CD2 TYR A 10 41.013 20.097 -13.601 1.00 0.00 C ATOM 157 CE1 TYR A 10 43.649 19.323 -13.915 1.00 0.00 C ATOM 158 CE2 TYR A 10 41.695 19.510 -12.554 1.00 0.00 C ATOM 159 CZ TYR A 10 43.011 19.124 -12.709 1.00 0.00 C ATOM 160 OH TYR A 10 43.680 18.537 -11.667 1.00 0.00 O ATOM 0 H TYR A 10 39.673 20.730 -18.808 1.00 0.00 H new ATOM 0 HA TYR A 10 40.592 18.925 -16.623 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.585 21.490 -16.620 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.145 21.622 -15.630 1.00 0.00 H new ATOM 0 HD1 TYR A 10 43.481 20.065 -15.906 1.00 0.00 H new ATOM 0 HD2 TYR A 10 39.984 20.399 -13.471 1.00 0.00 H new ATOM 0 HE1 TYR A 10 44.678 19.019 -14.037 1.00 0.00 H new ATOM 0 HE2 TYR A 10 41.196 19.352 -11.609 1.00 0.00 H new ATOM 0 HH TYR A 10 43.085 18.473 -10.891 1.00 0.00 H new ATOM 170 N THR A 11 38.084 18.618 -16.697 1.00 0.00 N ATOM 171 CA THR A 11 36.632 18.312 -16.545 1.00 0.00 C ATOM 172 C THR A 11 36.292 18.465 -15.028 1.00 0.00 C ATOM 173 O THR A 11 36.750 17.641 -14.226 1.00 0.00 O ATOM 174 CB THR A 11 36.336 16.881 -17.113 1.00 0.00 C ATOM 175 OG1 THR A 11 36.965 16.685 -18.375 1.00 0.00 O ATOM 176 CG2 THR A 11 34.850 16.530 -17.331 1.00 0.00 C ATOM 0 H THR A 11 38.659 17.778 -16.760 1.00 0.00 H new ATOM 0 HA THR A 11 35.998 18.994 -17.112 1.00 0.00 H new ATOM 0 HB THR A 11 36.729 16.235 -16.328 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.765 15.784 -18.704 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.770 15.517 -17.726 1.00 0.00 H new ATOM 0 HG22 THR A 11 34.318 16.593 -16.382 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.411 17.232 -18.040 1.00 0.00 H new ATOM 184 N PHE A 12 35.536 19.530 -14.667 1.00 0.00 N ATOM 185 CA PHE A 12 35.173 19.815 -13.249 1.00 0.00 C ATOM 186 C PHE A 12 33.796 19.145 -12.986 1.00 0.00 C ATOM 187 O PHE A 12 32.739 19.706 -13.310 1.00 0.00 O ATOM 188 CB PHE A 12 35.162 21.337 -12.962 1.00 0.00 C ATOM 189 CG PHE A 12 36.541 22.029 -12.934 1.00 0.00 C ATOM 190 CD1 PHE A 12 37.264 22.117 -11.750 1.00 0.00 C ATOM 191 CD2 PHE A 12 37.073 22.580 -14.094 1.00 0.00 C ATOM 192 CE1 PHE A 12 38.489 22.754 -11.727 1.00 0.00 C ATOM 193 CE2 PHE A 12 38.299 23.215 -14.063 1.00 0.00 C ATOM 194 CZ PHE A 12 39.006 23.303 -12.881 1.00 0.00 C ATOM 0 H PHE A 12 35.164 20.207 -15.333 1.00 0.00 H new ATOM 0 HA PHE A 12 35.916 19.403 -12.567 1.00 0.00 H new ATOM 0 HB2 PHE A 12 34.548 21.825 -13.719 1.00 0.00 H new ATOM 0 HB3 PHE A 12 34.675 21.502 -12.001 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.866 21.685 -10.844 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.526 22.511 -15.023 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.043 22.822 -10.803 1.00 0.00 H new ATOM 0 HE2 PHE A 12 38.706 23.644 -14.967 1.00 0.00 H new ATOM 0 HZ PHE A 12 39.964 23.802 -12.860 1.00 0.00 H new ATOM 204 N ARG A 13 33.847 17.912 -12.442 1.00 0.00 N ATOM 205 CA ARG A 13 32.639 17.104 -12.109 1.00 0.00 C ATOM 206 C ARG A 13 32.355 17.282 -10.592 1.00 0.00 C ATOM 207 O ARG A 13 33.277 17.142 -9.776 1.00 0.00 O ATOM 208 CB ARG A 13 32.852 15.589 -12.399 1.00 0.00 C ATOM 209 CG ARG A 13 32.824 15.158 -13.885 1.00 0.00 C ATOM 210 CD ARG A 13 33.042 13.663 -14.186 1.00 0.00 C ATOM 211 NE ARG A 13 31.840 12.818 -13.929 1.00 0.00 N ATOM 212 CZ ARG A 13 31.807 11.461 -13.878 1.00 0.00 C ATOM 213 NH1 ARG A 13 32.852 10.638 -14.050 1.00 0.00 N ATOM 214 NH2 ARG A 13 30.637 10.900 -13.636 1.00 0.00 N ATOM 0 H ARG A 13 34.724 17.441 -12.218 1.00 0.00 H new ATOM 0 HA ARG A 13 31.808 17.448 -12.725 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.812 15.293 -11.976 1.00 0.00 H new ATOM 0 HB3 ARG A 13 32.083 15.029 -11.867 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.861 15.451 -14.304 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.588 15.725 -14.416 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.338 13.551 -15.229 1.00 0.00 H new ATOM 0 HD3 ARG A 13 33.870 13.296 -13.579 1.00 0.00 H new ATOM 0 HE ARG A 13 30.958 13.306 -13.777 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.778 11.022 -14.239 1.00 0.00 H new ATOM 0 HH12 ARG A 13 32.721 9.628 -13.992 1.00 0.00 H new ATOM 0 HH21 ARG A 13 29.811 11.482 -13.497 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.559 9.884 -13.588 1.00 0.00 H new ATOM 228 N GLY A 14 31.077 17.528 -10.250 1.00 0.00 N ATOM 229 CA GLY A 14 30.632 17.632 -8.841 1.00 0.00 C ATOM 230 C GLY A 14 29.098 17.909 -8.622 1.00 0.00 C ATOM 231 O GLY A 14 28.462 18.195 -9.645 1.00 0.00 O ATOM 0 H GLY A 14 30.329 17.659 -10.931 1.00 0.00 H new ATOM 0 HA2 GLY A 14 30.890 16.705 -8.329 1.00 0.00 H new ATOM 0 HA3 GLY A 14 31.198 18.430 -8.360 1.00 0.00 H new ATOM 235 N PRO A 15 28.439 17.895 -7.398 1.00 0.00 N ATOM 236 CA PRO A 15 27.006 18.276 -7.261 1.00 0.00 C ATOM 237 C PRO A 15 26.786 19.818 -7.136 1.00 0.00 C ATOM 238 O PRO A 15 27.633 20.517 -6.566 1.00 0.00 O ATOM 239 CB PRO A 15 26.577 17.478 -6.019 1.00 0.00 C ATOM 240 CG PRO A 15 27.810 17.375 -5.124 1.00 0.00 C ATOM 241 CD PRO A 15 28.973 17.353 -6.113 1.00 0.00 C ATOM 0 HA PRO A 15 26.406 18.042 -8.141 1.00 0.00 H new ATOM 0 HB2 PRO A 15 25.761 17.979 -5.499 1.00 0.00 H new ATOM 0 HB3 PRO A 15 26.217 16.488 -6.299 1.00 0.00 H new ATOM 0 HG2 PRO A 15 27.881 18.221 -4.441 1.00 0.00 H new ATOM 0 HG3 PRO A 15 27.787 16.473 -4.513 1.00 0.00 H new ATOM 0 HD2 PRO A 15 29.803 17.959 -5.750 1.00 0.00 H new ATOM 0 HD3 PRO A 15 29.352 16.340 -6.246 1.00 0.00 H new ATOM 249 N GLY A 16 25.626 20.293 -7.638 1.00 0.00 N ATOM 250 CA GLY A 16 25.157 21.692 -7.465 1.00 0.00 C ATOM 251 C GLY A 16 25.863 22.668 -8.423 1.00 0.00 C ATOM 252 O GLY A 16 27.096 22.713 -8.390 1.00 0.00 O ATOM 0 H GLY A 16 24.982 19.716 -8.179 1.00 0.00 H new ATOM 0 HA2 GLY A 16 24.081 21.735 -7.634 1.00 0.00 H new ATOM 0 HA3 GLY A 16 25.331 22.007 -6.436 1.00 0.00 H new ATOM 256 N CYS A 17 25.100 23.445 -9.226 1.00 0.00 N ATOM 257 CA CYS A 17 25.642 24.259 -10.356 1.00 0.00 C ATOM 258 C CYS A 17 26.475 25.503 -9.806 1.00 0.00 C ATOM 259 O CYS A 17 25.780 26.352 -9.228 1.00 0.00 O ATOM 260 CB CYS A 17 24.537 24.693 -11.363 1.00 0.00 C ATOM 261 SG CYS A 17 23.137 23.553 -11.537 1.00 0.00 S ATOM 0 H CYS A 17 24.090 23.530 -9.115 1.00 0.00 H new ATOM 0 HA CYS A 17 26.324 23.622 -10.919 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.153 25.666 -11.055 1.00 0.00 H new ATOM 0 HB3 CYS A 17 24.996 24.827 -12.342 1.00 0.00 H new ATOM 266 N PRO A 18 27.855 25.688 -9.871 1.00 0.00 N ATOM 267 CA PRO A 18 28.552 26.776 -9.124 1.00 0.00 C ATOM 268 C PRO A 18 28.578 28.105 -9.968 1.00 0.00 C ATOM 269 O PRO A 18 27.491 28.535 -10.368 1.00 0.00 O ATOM 270 CB PRO A 18 29.833 26.030 -8.668 1.00 0.00 C ATOM 271 CG PRO A 18 30.201 25.115 -9.830 1.00 0.00 C ATOM 272 CD PRO A 18 28.846 24.704 -10.395 1.00 0.00 C ATOM 0 HA PRO A 18 28.102 27.215 -8.234 1.00 0.00 H new ATOM 0 HB2 PRO A 18 30.639 26.730 -8.448 1.00 0.00 H new ATOM 0 HB3 PRO A 18 29.652 25.457 -7.758 1.00 0.00 H new ATOM 0 HG2 PRO A 18 30.807 25.633 -10.574 1.00 0.00 H new ATOM 0 HG3 PRO A 18 30.776 24.252 -9.496 1.00 0.00 H new ATOM 0 HD2 PRO A 18 28.861 24.711 -11.485 1.00 0.00 H new ATOM 0 HD3 PRO A 18 28.588 23.691 -10.087 1.00 0.00 H new ATOM 280 N THR A 19 29.753 28.739 -10.223 1.00 0.00 N ATOM 281 CA THR A 19 29.896 30.036 -10.943 1.00 0.00 C ATOM 282 C THR A 19 29.874 29.794 -12.488 1.00 0.00 C ATOM 283 O THR A 19 30.339 28.751 -12.967 1.00 0.00 O ATOM 284 CB THR A 19 31.212 30.758 -10.503 1.00 0.00 C ATOM 285 OG1 THR A 19 32.329 29.886 -10.632 1.00 0.00 O ATOM 286 CG2 THR A 19 31.241 31.402 -9.101 1.00 0.00 C ATOM 0 H THR A 19 30.650 28.354 -9.927 1.00 0.00 H new ATOM 0 HA THR A 19 29.057 30.683 -10.687 1.00 0.00 H new ATOM 0 HB THR A 19 31.260 31.601 -11.192 1.00 0.00 H new ATOM 0 HG1 THR A 19 33.144 30.355 -10.354 1.00 0.00 H new ATOM 0 HG21 THR A 19 32.214 31.865 -8.933 1.00 0.00 H new ATOM 0 HG22 THR A 19 30.462 32.161 -9.033 1.00 0.00 H new ATOM 0 HG23 THR A 19 31.068 30.636 -8.345 1.00 0.00 H new ATOM 294 N VAL A 20 29.319 30.771 -13.240 1.00 0.00 N ATOM 295 CA VAL A 20 29.150 30.690 -14.743 1.00 0.00 C ATOM 296 C VAL A 20 30.081 31.785 -15.423 1.00 0.00 C ATOM 297 O VAL A 20 29.704 32.510 -16.353 1.00 0.00 O ATOM 298 CB VAL A 20 27.626 30.769 -15.140 1.00 0.00 C ATOM 299 CG1 VAL A 20 27.310 30.590 -16.662 1.00 0.00 C ATOM 300 CG2 VAL A 20 26.595 29.878 -14.363 1.00 0.00 C ATOM 0 H VAL A 20 28.971 31.643 -12.842 1.00 0.00 H new ATOM 0 HA VAL A 20 29.479 29.723 -15.125 1.00 0.00 H new ATOM 0 HB VAL A 20 27.475 31.801 -14.822 1.00 0.00 H new ATOM 0 HG11 VAL A 20 26.234 30.662 -16.821 1.00 0.00 H new ATOM 0 HG12 VAL A 20 27.814 31.370 -17.232 1.00 0.00 H new ATOM 0 HG13 VAL A 20 27.661 29.613 -16.994 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.594 30.051 -14.758 1.00 0.00 H new ATOM 0 HG22 VAL A 20 26.857 28.827 -14.486 1.00 0.00 H new ATOM 0 HG23 VAL A 20 26.617 30.136 -13.304 1.00 0.00 H new ATOM 310 N LYS A 21 31.340 31.741 -14.998 1.00 0.00 N ATOM 311 CA LYS A 21 32.483 32.570 -15.503 1.00 0.00 C ATOM 312 C LYS A 21 32.817 32.349 -17.038 1.00 0.00 C ATOM 313 O LYS A 21 32.378 31.304 -17.532 1.00 0.00 O ATOM 314 CB LYS A 21 33.750 32.365 -14.603 1.00 0.00 C ATOM 315 CG LYS A 21 33.764 32.881 -13.134 1.00 0.00 C ATOM 316 CD LYS A 21 33.915 34.410 -12.928 1.00 0.00 C ATOM 317 CE LYS A 21 33.979 34.901 -11.466 1.00 0.00 C ATOM 318 NZ LYS A 21 32.660 34.972 -10.802 1.00 0.00 N ATOM 0 H LYS A 21 31.628 31.103 -14.257 1.00 0.00 H new ATOM 0 HA LYS A 21 32.159 33.608 -15.431 1.00 0.00 H new ATOM 0 HB2 LYS A 21 33.953 31.294 -14.571 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.590 32.833 -15.117 1.00 0.00 H new ATOM 0 HG2 LYS A 21 32.838 32.564 -12.655 1.00 0.00 H new ATOM 0 HG3 LYS A 21 34.581 32.386 -12.608 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.821 34.736 -13.438 1.00 0.00 H new ATOM 0 HD3 LYS A 21 33.077 34.906 -13.419 1.00 0.00 H new ATOM 0 HE2 LYS A 21 34.627 34.234 -10.897 1.00 0.00 H new ATOM 0 HE3 LYS A 21 34.440 35.888 -11.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 32.781 35.309 -9.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 32.045 35.630 -11.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 32.225 34.027 -10.791 1.00 0.00 H new ATOM 332 N PRO A 22 33.543 33.217 -17.845 1.00 0.00 N ATOM 333 CA PRO A 22 33.579 33.093 -19.331 1.00 0.00 C ATOM 334 C PRO A 22 34.464 31.919 -19.826 1.00 0.00 C ATOM 335 O PRO A 22 35.674 31.915 -19.575 1.00 0.00 O ATOM 336 CB PRO A 22 34.024 34.487 -19.813 1.00 0.00 C ATOM 337 CG PRO A 22 33.742 35.391 -18.610 1.00 0.00 C ATOM 338 CD PRO A 22 34.117 34.523 -17.432 1.00 0.00 C ATOM 0 HA PRO A 22 32.611 32.825 -19.753 1.00 0.00 H new ATOM 0 HB2 PRO A 22 35.079 34.499 -20.085 1.00 0.00 H new ATOM 0 HB3 PRO A 22 33.465 34.804 -20.693 1.00 0.00 H new ATOM 0 HG2 PRO A 22 34.337 36.304 -18.644 1.00 0.00 H new ATOM 0 HG3 PRO A 22 32.696 35.694 -18.570 1.00 0.00 H new ATOM 0 HD2 PRO A 22 35.196 34.471 -17.286 1.00 0.00 H new ATOM 0 HD3 PRO A 22 33.686 34.886 -16.499 1.00 0.00 H new ATOM 356 N ILE A 24 32.319 28.306 -20.499 1.00 0.00 N ATOM 357 CA ILE A 24 31.465 27.238 -19.880 1.00 0.00 C ATOM 358 C ILE A 24 31.003 26.273 -21.024 1.00 0.00 C ATOM 359 O ILE A 24 30.877 26.598 -22.211 1.00 0.00 O ATOM 360 CB ILE A 24 30.340 27.928 -18.951 1.00 0.00 C ATOM 361 CG1 ILE A 24 30.882 28.449 -17.556 1.00 0.00 C ATOM 362 CG2 ILE A 24 28.937 27.241 -18.811 1.00 0.00 C ATOM 363 CD1 ILE A 24 31.224 27.510 -16.364 1.00 0.00 C ATOM 0 HA ILE A 24 31.989 26.590 -19.177 1.00 0.00 H new ATOM 0 HB ILE A 24 30.109 28.787 -19.581 1.00 0.00 H new ATOM 0 HG12 ILE A 24 31.788 29.015 -17.771 1.00 0.00 H new ATOM 0 HG13 ILE A 24 30.143 29.159 -17.185 1.00 0.00 H new ATOM 0 HG21 ILE A 24 28.305 27.836 -18.152 1.00 0.00 H new ATOM 0 HG22 ILE A 24 28.469 27.166 -19.793 1.00 0.00 H new ATOM 0 HG23 ILE A 24 29.061 26.243 -18.391 1.00 0.00 H new ATOM 0 HD11 ILE A 24 31.576 28.105 -15.521 1.00 0.00 H new ATOM 0 HD12 ILE A 24 30.333 26.956 -16.070 1.00 0.00 H new ATOM 0 HD13 ILE A 24 32.004 26.810 -16.664 1.00 0.00 H new ATOM 375 N SER A 25 30.769 25.046 -20.525 1.00 0.00 N ATOM 376 CA SER A 25 30.102 23.922 -21.225 1.00 0.00 C ATOM 377 C SER A 25 29.368 23.107 -20.110 1.00 0.00 C ATOM 378 O SER A 25 29.909 22.127 -19.578 1.00 0.00 O ATOM 379 CB SER A 25 31.161 23.110 -22.006 1.00 0.00 C ATOM 380 OG SER A 25 30.549 22.029 -22.694 1.00 0.00 O ATOM 0 H SER A 25 31.051 24.794 -19.578 1.00 0.00 H new ATOM 0 HA SER A 25 29.372 24.238 -21.971 1.00 0.00 H new ATOM 0 HB2 SER A 25 31.674 23.758 -22.717 1.00 0.00 H new ATOM 0 HB3 SER A 25 31.917 22.730 -21.319 1.00 0.00 H new ATOM 0 HG SER A 25 31.231 21.525 -23.185 1.00 0.00 H new ATOM 386 N LEU A 26 28.155 23.568 -19.708 1.00 0.00 N ATOM 387 CA LEU A 26 27.423 23.049 -18.511 1.00 0.00 C ATOM 388 C LEU A 26 26.296 22.089 -18.982 1.00 0.00 C ATOM 389 O LEU A 26 25.590 22.382 -19.955 1.00 0.00 O ATOM 390 CB LEU A 26 26.865 24.235 -17.617 1.00 0.00 C ATOM 391 CG LEU A 26 27.325 24.325 -16.106 1.00 0.00 C ATOM 392 CD1 LEU A 26 28.735 24.950 -15.915 1.00 0.00 C ATOM 393 CD2 LEU A 26 26.312 25.095 -15.218 1.00 0.00 C ATOM 0 H LEU A 26 27.654 24.308 -20.200 1.00 0.00 H new ATOM 0 HA LEU A 26 28.112 22.490 -17.878 1.00 0.00 H new ATOM 0 HB2 LEU A 26 27.138 25.172 -18.102 1.00 0.00 H new ATOM 0 HB3 LEU A 26 25.777 24.175 -17.629 1.00 0.00 H new ATOM 0 HG LEU A 26 27.370 23.284 -15.785 1.00 0.00 H new ATOM 0 HD11 LEU A 26 28.980 24.978 -14.853 1.00 0.00 H new ATOM 0 HD12 LEU A 26 29.475 24.347 -16.442 1.00 0.00 H new ATOM 0 HD13 LEU A 26 28.741 25.964 -16.315 1.00 0.00 H new ATOM 0 HD21 LEU A 26 26.678 25.126 -14.192 1.00 0.00 H new ATOM 0 HD22 LEU A 26 26.198 26.112 -15.594 1.00 0.00 H new ATOM 0 HD23 LEU A 26 25.347 24.589 -15.244 1.00 0.00 H new ATOM 405 N ARG A 27 26.119 20.977 -18.235 1.00 0.00 N ATOM 406 CA ARG A 27 24.948 20.051 -18.371 1.00 0.00 C ATOM 407 C ARG A 27 24.489 19.620 -16.930 1.00 0.00 C ATOM 408 O ARG A 27 24.477 18.433 -16.571 1.00 0.00 O ATOM 409 CB ARG A 27 25.277 18.852 -19.324 1.00 0.00 C ATOM 410 CG ARG A 27 25.250 19.165 -20.840 1.00 0.00 C ATOM 411 CD ARG A 27 25.593 17.966 -21.733 1.00 0.00 C ATOM 412 NE ARG A 27 25.540 18.366 -23.162 1.00 0.00 N ATOM 413 CZ ARG A 27 25.962 17.628 -24.221 1.00 0.00 C ATOM 414 NH1 ARG A 27 26.503 16.402 -24.166 1.00 0.00 N ATOM 415 NH2 ARG A 27 25.826 18.167 -25.418 1.00 0.00 N ATOM 0 H ARG A 27 26.781 20.686 -17.515 1.00 0.00 H new ATOM 0 HA ARG A 27 24.109 20.557 -18.849 1.00 0.00 H new ATOM 0 HB2 ARG A 27 26.266 18.471 -19.069 1.00 0.00 H new ATOM 0 HB3 ARG A 27 24.566 18.050 -19.126 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.259 19.531 -21.107 1.00 0.00 H new ATOM 0 HG3 ARG A 27 25.954 19.971 -21.046 1.00 0.00 H new ATOM 0 HD2 ARG A 27 26.587 17.592 -21.488 1.00 0.00 H new ATOM 0 HD3 ARG A 27 24.892 17.152 -21.548 1.00 0.00 H new ATOM 0 HE ARG A 27 25.148 19.285 -23.368 1.00 0.00 H new ATOM 0 HH11 ARG A 27 26.629 15.940 -23.265 1.00 0.00 H new ATOM 0 HH12 ARG A 27 26.788 15.931 -25.025 1.00 0.00 H new ATOM 0 HH21 ARG A 27 25.419 19.097 -25.515 1.00 0.00 H new ATOM 0 HH22 ARG A 27 26.128 17.653 -26.246 1.00 0.00 H new ATOM 429 N CYS A 28 24.034 20.622 -16.138 1.00 0.00 N ATOM 430 CA CYS A 28 23.754 20.490 -14.689 1.00 0.00 C ATOM 431 C CYS A 28 22.595 19.535 -14.260 1.00 0.00 C ATOM 432 O CYS A 28 22.826 18.771 -13.316 1.00 0.00 O ATOM 433 CB CYS A 28 23.609 21.900 -14.087 1.00 0.00 C ATOM 434 SG CYS A 28 23.732 21.809 -12.297 1.00 0.00 S ATOM 0 H CYS A 28 23.849 21.559 -16.495 1.00 0.00 H new ATOM 0 HA CYS A 28 24.615 19.967 -14.273 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.385 22.556 -14.482 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.650 22.332 -14.374 1.00 0.00 H new ATOM 439 N GLU A 29 21.402 19.567 -14.914 1.00 0.00 N ATOM 440 CA GLU A 29 20.243 18.696 -14.572 1.00 0.00 C ATOM 441 C GLU A 29 20.288 17.482 -15.509 1.00 0.00 C ATOM 442 O GLU A 29 20.236 17.653 -16.748 1.00 0.00 O ATOM 443 CB GLU A 29 18.878 19.441 -14.679 1.00 0.00 C ATOM 444 CG GLU A 29 18.521 20.481 -13.588 1.00 0.00 C ATOM 445 CD GLU A 29 18.065 19.885 -12.255 1.00 0.00 C ATOM 446 OE1 GLU A 29 16.961 19.371 -12.083 1.00 0.00 O ATOM 447 OE2 GLU A 29 19.031 19.996 -11.289 1.00 0.00 O ATOM 448 OXT GLU A 29 20.378 16.345 -14.998 1.00 0.00 O ATOM 0 H GLU A 29 21.217 20.198 -15.694 1.00 0.00 H new ATOM 0 HA GLU A 29 20.321 18.385 -13.530 1.00 0.00 H new ATOM 0 HB2 GLU A 29 18.851 19.948 -15.643 1.00 0.00 H new ATOM 0 HB3 GLU A 29 18.089 18.689 -14.692 1.00 0.00 H new ATOM 0 HG2 GLU A 29 19.392 21.111 -13.409 1.00 0.00 H new ATOM 0 HG3 GLU A 29 17.732 21.129 -13.969 1.00 0.00 H new