USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=9 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+ 180:sc= 0 (180deg=0) 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 USER MOD Single : A 9 SER OG : rot -32:sc= 0.814 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.0067 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 37:sc= 0.418 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.996 9.185 -18.096 1.00 0.00 N ATOM 2 CA SER A 1 26.234 10.438 -17.356 1.00 0.00 C ATOM 3 C SER A 1 27.640 10.976 -17.698 1.00 0.00 C ATOM 4 O SER A 1 28.627 10.235 -17.597 1.00 0.00 O ATOM 5 CB SER A 1 26.118 10.175 -15.850 1.00 0.00 C ATOM 6 OG SER A 1 24.803 9.749 -15.520 1.00 0.00 O ATOM 0 H1 SER A 1 25.049 8.821 -17.867 1.00 0.00 H new ATOM 0 H2 SER A 1 26.059 9.368 -19.118 1.00 0.00 H new ATOM 0 H3 SER A 1 26.712 8.481 -17.826 1.00 0.00 H new ATOM 0 HA SER A 1 25.490 11.181 -17.642 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.839 9.414 -15.551 1.00 0.00 H new ATOM 0 HB3 SER A 1 26.363 11.081 -15.296 1.00 0.00 H new ATOM 0 HG SER A 1 24.745 9.583 -14.556 1.00 0.00 H new ATOM 14 N LYS A 2 27.705 12.267 -18.088 1.00 0.00 N ATOM 15 CA LYS A 2 28.970 12.973 -18.461 1.00 0.00 C ATOM 16 C LYS A 2 28.941 14.406 -17.866 1.00 0.00 C ATOM 17 O LYS A 2 27.957 15.123 -18.090 1.00 0.00 O ATOM 18 CB LYS A 2 29.286 12.942 -19.989 1.00 0.00 C ATOM 19 CG LYS A 2 28.312 13.557 -21.044 1.00 0.00 C ATOM 20 CD LYS A 2 28.743 13.474 -22.534 1.00 0.00 C ATOM 21 CE LYS A 2 28.506 12.149 -23.299 1.00 0.00 C ATOM 22 NZ LYS A 2 27.097 11.923 -23.684 1.00 0.00 N ATOM 0 H LYS A 2 26.879 12.862 -18.157 1.00 0.00 H new ATOM 0 HA LYS A 2 29.806 12.428 -18.023 1.00 0.00 H new ATOM 0 HB2 LYS A 2 30.248 13.437 -20.122 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.425 11.896 -20.261 1.00 0.00 H new ATOM 0 HG2 LYS A 2 27.346 13.062 -20.943 1.00 0.00 H new ATOM 0 HG3 LYS A 2 28.160 14.607 -20.793 1.00 0.00 H new ATOM 0 HD2 LYS A 2 28.224 14.266 -23.074 1.00 0.00 H new ATOM 0 HD3 LYS A 2 29.808 13.700 -22.584 1.00 0.00 H new ATOM 0 HE2 LYS A 2 29.123 12.144 -24.198 1.00 0.00 H new ATOM 0 HE3 LYS A 2 28.841 11.318 -22.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 27.016 11.019 -24.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 26.504 11.895 -22.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 26.778 12.696 -24.302 1.00 0.00 H new ATOM 36 N TYR A 3 30.018 14.806 -17.147 1.00 0.00 N ATOM 37 CA TYR A 3 30.137 16.145 -16.521 1.00 0.00 C ATOM 38 C TYR A 3 30.706 17.167 -17.526 1.00 0.00 C ATOM 39 O TYR A 3 31.738 16.874 -18.137 1.00 0.00 O ATOM 40 CB TYR A 3 31.025 16.085 -15.245 1.00 0.00 C ATOM 41 CG TYR A 3 32.576 15.880 -15.326 1.00 0.00 C ATOM 42 CD1 TYR A 3 33.135 14.732 -15.879 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.437 16.868 -14.853 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.506 14.586 -15.972 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.807 16.701 -14.918 1.00 0.00 C ATOM 46 CZ TYR A 3 35.342 15.566 -15.484 1.00 0.00 C ATOM 47 OH TYR A 3 36.701 15.411 -15.562 1.00 0.00 O ATOM 0 H TYR A 3 30.829 14.209 -16.985 1.00 0.00 H new ATOM 0 HA TYR A 3 29.139 16.469 -16.226 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.858 17.015 -14.701 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.633 15.278 -14.626 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.489 13.945 -16.240 1.00 0.00 H new ATOM 0 HD2 TYR A 3 33.029 17.774 -14.431 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.923 13.701 -16.429 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.461 17.464 -14.523 1.00 0.00 H new ATOM 0 HH TYR A 3 37.142 16.195 -15.173 1.00 0.00 H new ATOM 57 N GLU A 4 30.075 18.344 -17.609 1.00 0.00 N ATOM 58 CA GLU A 4 30.622 19.519 -18.339 1.00 0.00 C ATOM 59 C GLU A 4 30.801 20.530 -17.175 1.00 0.00 C ATOM 60 O GLU A 4 29.805 21.123 -16.747 1.00 0.00 O ATOM 61 CB GLU A 4 29.725 19.842 -19.585 1.00 0.00 C ATOM 62 CG GLU A 4 29.620 21.304 -20.092 1.00 0.00 C ATOM 63 CD GLU A 4 28.671 21.494 -21.272 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.468 21.172 -21.148 1.00 0.00 O ATOM 65 OE2 GLU A 4 29.124 21.989 -22.326 1.00 0.00 O ATOM 0 H GLU A 4 29.169 18.520 -17.175 1.00 0.00 H new ATOM 0 HA GLU A 4 31.578 19.441 -18.857 1.00 0.00 H new ATOM 0 HB2 GLU A 4 30.087 19.234 -20.414 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.715 19.502 -19.357 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.290 21.938 -19.270 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.613 21.648 -20.381 1.00 0.00 H new ATOM 72 N TYR A 5 32.052 20.670 -16.673 1.00 0.00 N ATOM 73 CA TYR A 5 32.403 21.628 -15.595 1.00 0.00 C ATOM 74 C TYR A 5 33.287 22.678 -16.262 1.00 0.00 C ATOM 75 O TYR A 5 34.299 22.348 -16.893 1.00 0.00 O ATOM 76 CB TYR A 5 33.014 20.944 -14.326 1.00 0.00 C ATOM 77 CG TYR A 5 34.520 20.601 -14.094 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.347 20.117 -15.102 1.00 0.00 C ATOM 79 CD2 TYR A 5 35.085 20.832 -12.839 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.702 19.947 -14.882 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.441 20.683 -12.631 1.00 0.00 C ATOM 82 CZ TYR A 5 37.250 20.236 -13.652 1.00 0.00 C ATOM 83 OH TYR A 5 38.598 20.102 -13.451 1.00 0.00 O ATOM 0 H TYR A 5 32.846 20.122 -17.004 1.00 0.00 H new ATOM 0 HA TYR A 5 31.519 22.103 -15.170 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.725 21.575 -13.486 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.479 20.001 -14.216 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.927 19.871 -16.066 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.451 21.132 -12.018 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.334 19.585 -15.680 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.868 20.917 -11.667 1.00 0.00 H new ATOM 0 HH TYR A 5 38.817 20.348 -12.528 1.00 0.00 H new ATOM 93 N THR A 6 32.827 23.927 -16.138 1.00 0.00 N ATOM 94 CA THR A 6 33.383 25.071 -16.890 1.00 0.00 C ATOM 95 C THR A 6 34.182 25.924 -15.873 1.00 0.00 C ATOM 96 O THR A 6 33.680 26.232 -14.782 1.00 0.00 O ATOM 97 CB THR A 6 32.219 25.842 -17.584 1.00 0.00 C ATOM 98 OG1 THR A 6 31.215 24.962 -18.088 1.00 0.00 O ATOM 99 CG2 THR A 6 32.680 26.641 -18.802 1.00 0.00 C ATOM 0 H THR A 6 32.059 24.180 -15.516 1.00 0.00 H new ATOM 0 HA THR A 6 34.058 24.770 -17.691 1.00 0.00 H new ATOM 0 HB THR A 6 31.836 26.496 -16.800 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.504 25.486 -18.513 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.827 27.156 -19.243 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.427 27.373 -18.495 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.115 25.964 -19.537 1.00 0.00 H new ATOM 107 N ILE A 7 35.409 26.311 -16.270 1.00 0.00 N ATOM 108 CA ILE A 7 36.405 26.896 -15.339 1.00 0.00 C ATOM 109 C ILE A 7 36.843 28.187 -16.148 1.00 0.00 C ATOM 110 O ILE A 7 37.701 27.973 -17.016 1.00 0.00 O ATOM 111 CB ILE A 7 37.530 25.855 -14.876 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.060 24.519 -14.168 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.527 26.528 -13.886 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.451 23.400 -15.008 1.00 0.00 C ATOM 0 H ILE A 7 35.739 26.231 -17.232 1.00 0.00 H new ATOM 0 HA ILE A 7 36.045 27.165 -14.346 1.00 0.00 H new ATOM 0 HB ILE A 7 37.964 25.567 -15.834 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.923 24.104 -13.647 1.00 0.00 H new ATOM 0 HG13 ILE A 7 36.329 24.792 -13.407 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.284 25.804 -13.583 1.00 0.00 H new ATOM 0 HG22 ILE A 7 39.010 27.374 -14.375 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.986 26.877 -13.006 1.00 0.00 H new ATOM 0 HD11 ILE A 7 36.187 22.563 -14.362 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.556 23.768 -15.510 1.00 0.00 H new ATOM 0 HD13 ILE A 7 37.175 23.069 -15.753 1.00 0.00 H new ATOM 140 N SER A 9 37.208 30.559 -19.051 1.00 0.00 N ATOM 141 CA SER A 9 36.759 30.524 -20.472 1.00 0.00 C ATOM 142 C SER A 9 36.862 29.110 -21.126 1.00 0.00 C ATOM 143 O SER A 9 36.631 29.000 -22.338 1.00 0.00 O ATOM 144 CB SER A 9 37.599 31.579 -21.219 1.00 0.00 C ATOM 145 OG SER A 9 37.184 31.659 -22.575 1.00 0.00 O ATOM 0 HA SER A 9 35.695 30.755 -20.530 1.00 0.00 H new ATOM 0 HB2 SER A 9 37.488 32.551 -20.738 1.00 0.00 H new ATOM 0 HB3 SER A 9 38.656 31.317 -21.168 1.00 0.00 H new ATOM 0 HG SER A 9 36.881 30.777 -22.877 1.00 0.00 H new ATOM 151 N TYR A 10 37.172 28.041 -20.346 1.00 0.00 N ATOM 152 CA TYR A 10 37.524 26.708 -20.886 1.00 0.00 C ATOM 153 C TYR A 10 36.449 25.703 -20.417 1.00 0.00 C ATOM 154 O TYR A 10 36.210 25.595 -19.206 1.00 0.00 O ATOM 155 CB TYR A 10 38.941 26.334 -20.356 1.00 0.00 C ATOM 156 CG TYR A 10 39.737 25.405 -21.293 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.600 24.025 -21.211 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.611 25.946 -22.231 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.325 23.202 -22.050 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.333 25.117 -23.066 1.00 0.00 C ATOM 161 CZ TYR A 10 41.191 23.747 -22.976 1.00 0.00 C ATOM 162 OH TYR A 10 41.908 22.928 -23.807 1.00 0.00 O ATOM 0 H TYR A 10 37.184 28.083 -19.327 1.00 0.00 H new ATOM 0 HA TYR A 10 37.550 26.698 -21.976 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.512 27.249 -20.198 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.838 25.851 -19.384 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.923 23.594 -20.488 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.725 27.017 -22.306 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.214 22.130 -21.981 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.011 25.542 -23.792 1.00 0.00 H new ATOM 0 HH TYR A 10 42.469 23.472 -24.399 1.00 0.00 H new ATOM 172 N THR A 11 35.823 24.975 -21.368 1.00 0.00 N ATOM 173 CA THR A 11 34.740 24.002 -21.083 1.00 0.00 C ATOM 174 C THR A 11 35.452 22.625 -21.006 1.00 0.00 C ATOM 175 O THR A 11 35.989 22.151 -22.017 1.00 0.00 O ATOM 176 CB THR A 11 33.654 24.088 -22.200 1.00 0.00 C ATOM 177 OG1 THR A 11 33.339 25.442 -22.515 1.00 0.00 O ATOM 178 CG2 THR A 11 32.304 23.424 -21.867 1.00 0.00 C ATOM 0 H THR A 11 36.054 25.045 -22.359 1.00 0.00 H new ATOM 0 HA THR A 11 34.206 24.193 -20.152 1.00 0.00 H new ATOM 0 HB THR A 11 34.120 23.550 -23.025 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.657 25.464 -23.219 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.623 23.542 -22.710 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.459 22.363 -21.671 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.874 23.897 -20.984 1.00 0.00 H new ATOM 186 N PHE A 12 35.455 22.042 -19.796 1.00 0.00 N ATOM 187 CA PHE A 12 36.104 20.722 -19.539 1.00 0.00 C ATOM 188 C PHE A 12 34.940 19.703 -19.465 1.00 0.00 C ATOM 189 O PHE A 12 34.092 19.818 -18.570 1.00 0.00 O ATOM 190 CB PHE A 12 36.946 20.741 -18.246 1.00 0.00 C ATOM 191 CG PHE A 12 38.253 21.566 -18.276 1.00 0.00 C ATOM 192 CD1 PHE A 12 38.236 22.913 -17.929 1.00 0.00 C ATOM 193 CD2 PHE A 12 39.474 20.961 -18.553 1.00 0.00 C ATOM 194 CE1 PHE A 12 39.414 23.624 -17.819 1.00 0.00 C ATOM 195 CE2 PHE A 12 40.648 21.682 -18.457 1.00 0.00 C ATOM 196 CZ PHE A 12 40.620 23.010 -18.081 1.00 0.00 C ATOM 0 H PHE A 12 35.018 22.455 -18.972 1.00 0.00 H new ATOM 0 HA PHE A 12 36.811 20.459 -20.326 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.321 21.124 -17.439 1.00 0.00 H new ATOM 0 HB3 PHE A 12 37.200 19.712 -17.991 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.293 23.407 -17.744 1.00 0.00 H new ATOM 0 HD2 PHE A 12 39.504 19.922 -18.845 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.391 24.664 -17.527 1.00 0.00 H new ATOM 0 HE2 PHE A 12 41.592 21.205 -18.677 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.541 23.567 -17.992 1.00 0.00 H new ATOM 206 N ARG A 13 34.893 18.740 -20.414 1.00 0.00 N ATOM 207 CA ARG A 13 33.705 17.853 -20.608 1.00 0.00 C ATOM 208 C ARG A 13 34.221 16.388 -20.713 1.00 0.00 C ATOM 209 O ARG A 13 35.014 16.106 -21.619 1.00 0.00 O ATOM 210 CB ARG A 13 32.807 18.221 -21.836 1.00 0.00 C ATOM 211 CG ARG A 13 32.424 19.688 -22.177 1.00 0.00 C ATOM 212 CD ARG A 13 31.594 19.916 -23.461 1.00 0.00 C ATOM 213 NE ARG A 13 30.171 19.477 -23.375 1.00 0.00 N ATOM 214 CZ ARG A 13 29.283 19.424 -24.402 1.00 0.00 C ATOM 215 NH1 ARG A 13 29.530 19.753 -25.679 1.00 0.00 N ATOM 216 NH2 ARG A 13 28.063 19.010 -24.116 1.00 0.00 N ATOM 0 H ARG A 13 35.659 18.551 -21.060 1.00 0.00 H new ATOM 0 HA ARG A 13 33.048 17.987 -19.749 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.302 17.814 -22.718 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.872 17.674 -21.714 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.865 20.097 -21.335 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.343 20.268 -22.261 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.617 20.977 -23.708 1.00 0.00 H new ATOM 0 HD3 ARG A 13 32.073 19.387 -24.285 1.00 0.00 H new ATOM 0 HE ARG A 13 29.832 19.189 -22.457 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.457 20.079 -25.951 1.00 0.00 H new ATOM 0 HH12 ARG A 13 28.790 19.677 -26.377 1.00 0.00 H new ATOM 0 HH21 ARG A 13 27.824 18.748 -23.160 1.00 0.00 H new ATOM 0 HH22 ARG A 13 27.359 18.952 -24.851 1.00 0.00 H new ATOM 230 N GLY A 14 33.764 15.491 -19.808 1.00 0.00 N ATOM 231 CA GLY A 14 34.149 14.052 -19.813 1.00 0.00 C ATOM 232 C GLY A 14 33.261 13.097 -18.920 1.00 0.00 C ATOM 233 O GLY A 14 32.162 13.565 -18.606 1.00 0.00 O ATOM 0 H GLY A 14 33.121 15.738 -19.056 1.00 0.00 H new ATOM 0 HA2 GLY A 14 34.116 13.691 -20.841 1.00 0.00 H new ATOM 0 HA3 GLY A 14 35.184 13.971 -19.479 1.00 0.00 H new ATOM 237 N PRO A 15 33.599 11.817 -18.480 1.00 0.00 N ATOM 238 CA PRO A 15 32.670 10.970 -17.669 1.00 0.00 C ATOM 239 C PRO A 15 32.774 11.208 -16.120 1.00 0.00 C ATOM 240 O PRO A 15 33.785 11.733 -15.641 1.00 0.00 O ATOM 241 CB PRO A 15 33.051 9.554 -18.139 1.00 0.00 C ATOM 242 CG PRO A 15 34.548 9.598 -18.402 1.00 0.00 C ATOM 243 CD PRO A 15 34.773 11.013 -18.936 1.00 0.00 C ATOM 0 HA PRO A 15 31.616 11.198 -17.826 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.808 8.811 -17.380 1.00 0.00 H new ATOM 0 HB3 PRO A 15 32.503 9.280 -19.040 1.00 0.00 H new ATOM 0 HG2 PRO A 15 35.121 9.416 -17.493 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.851 8.842 -19.127 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.704 11.431 -18.554 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.847 11.012 -20.023 1.00 0.00 H new ATOM 251 N GLY A 16 31.730 10.782 -15.373 1.00 0.00 N ATOM 252 CA GLY A 16 31.681 10.862 -13.896 1.00 0.00 C ATOM 253 C GLY A 16 31.104 12.214 -13.462 1.00 0.00 C ATOM 254 O GLY A 16 31.719 13.235 -13.783 1.00 0.00 O ATOM 0 H GLY A 16 30.891 10.370 -15.782 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.068 10.052 -13.500 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.682 10.735 -13.484 1.00 0.00 H new ATOM 258 N CYS A 17 29.954 12.199 -12.761 1.00 0.00 N ATOM 259 CA CYS A 17 29.248 13.436 -12.324 1.00 0.00 C ATOM 260 C CYS A 17 29.509 13.792 -10.799 1.00 0.00 C ATOM 261 O CYS A 17 28.635 13.456 -9.985 1.00 0.00 O ATOM 262 CB CYS A 17 27.767 13.358 -12.736 1.00 0.00 C ATOM 263 SG CYS A 17 27.575 13.329 -14.520 1.00 0.00 S ATOM 0 H CYS A 17 29.484 11.339 -12.479 1.00 0.00 H new ATOM 0 HA CYS A 17 29.671 14.294 -12.846 1.00 0.00 H new ATOM 0 HB2 CYS A 17 27.317 12.463 -12.307 1.00 0.00 H new ATOM 0 HB3 CYS A 17 27.230 14.213 -12.326 1.00 0.00 H new ATOM 268 N PRO A 18 30.613 14.506 -10.350 1.00 0.00 N ATOM 269 CA PRO A 18 30.727 15.046 -8.965 1.00 0.00 C ATOM 270 C PRO A 18 29.974 16.416 -8.777 1.00 0.00 C ATOM 271 O PRO A 18 29.465 16.984 -9.751 1.00 0.00 O ATOM 272 CB PRO A 18 32.266 15.093 -8.810 1.00 0.00 C ATOM 273 CG PRO A 18 32.852 15.412 -10.185 1.00 0.00 C ATOM 274 CD PRO A 18 31.848 14.775 -11.137 1.00 0.00 C ATOM 0 HA PRO A 18 30.244 14.455 -8.186 1.00 0.00 H new ATOM 0 HB2 PRO A 18 32.556 15.852 -8.083 1.00 0.00 H new ATOM 0 HB3 PRO A 18 32.645 14.139 -8.443 1.00 0.00 H new ATOM 0 HG2 PRO A 18 32.939 16.486 -10.348 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.849 14.990 -10.307 1.00 0.00 H new ATOM 0 HD2 PRO A 18 31.635 15.440 -11.974 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.247 13.851 -11.557 1.00 0.00 H new ATOM 282 N THR A 19 29.917 16.924 -7.524 1.00 0.00 N ATOM 283 CA THR A 19 29.475 18.327 -7.214 1.00 0.00 C ATOM 284 C THR A 19 30.735 19.256 -7.092 1.00 0.00 C ATOM 285 O THR A 19 31.858 18.791 -6.852 1.00 0.00 O ATOM 286 CB THR A 19 28.415 18.417 -6.074 1.00 0.00 C ATOM 287 OG1 THR A 19 28.035 19.781 -5.960 1.00 0.00 O ATOM 288 CG2 THR A 19 28.771 17.937 -4.659 1.00 0.00 C ATOM 0 H THR A 19 30.172 16.386 -6.696 1.00 0.00 H new ATOM 0 HA THR A 19 28.897 18.721 -8.050 1.00 0.00 H new ATOM 0 HB THR A 19 27.647 17.714 -6.396 1.00 0.00 H new ATOM 0 HG1 THR A 19 27.365 19.876 -5.251 1.00 0.00 H new ATOM 0 HG21 THR A 19 27.913 18.076 -4.001 1.00 0.00 H new ATOM 0 HG22 THR A 19 29.037 16.881 -4.689 1.00 0.00 H new ATOM 0 HG23 THR A 19 29.615 18.513 -4.281 1.00 0.00 H new ATOM 296 N VAL A 20 30.516 20.576 -7.282 1.00 0.00 N ATOM 297 CA VAL A 20 31.607 21.597 -7.500 1.00 0.00 C ATOM 298 C VAL A 20 31.510 22.794 -6.480 1.00 0.00 C ATOM 299 O VAL A 20 30.450 23.057 -5.899 1.00 0.00 O ATOM 300 CB VAL A 20 31.719 22.054 -9.026 1.00 0.00 C ATOM 301 CG1 VAL A 20 32.329 20.989 -9.969 1.00 0.00 C ATOM 302 CG2 VAL A 20 30.464 22.699 -9.672 1.00 0.00 C ATOM 0 H VAL A 20 29.580 20.981 -7.291 1.00 0.00 H new ATOM 0 HA VAL A 20 32.555 21.106 -7.282 1.00 0.00 H new ATOM 0 HB VAL A 20 32.430 22.874 -8.923 1.00 0.00 H new ATOM 0 HG11 VAL A 20 32.368 21.382 -10.985 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.337 20.743 -9.636 1.00 0.00 H new ATOM 0 HG13 VAL A 20 31.712 20.091 -9.951 1.00 0.00 H new ATOM 0 HG21 VAL A 20 30.681 22.960 -10.708 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.635 21.992 -9.642 1.00 0.00 H new ATOM 0 HG23 VAL A 20 30.193 23.599 -9.120 1.00 0.00 H new ATOM 312 N LYS A 21 32.655 23.498 -6.317 1.00 0.00 N ATOM 313 CA LYS A 21 32.837 24.654 -5.407 1.00 0.00 C ATOM 314 C LYS A 21 32.129 26.004 -5.921 1.00 0.00 C ATOM 315 O LYS A 21 31.475 25.889 -6.968 1.00 0.00 O ATOM 316 CB LYS A 21 34.395 24.671 -5.137 1.00 0.00 C ATOM 317 CG LYS A 21 35.399 25.523 -5.967 1.00 0.00 C ATOM 318 CD LYS A 21 35.392 25.430 -7.511 1.00 0.00 C ATOM 319 CE LYS A 21 36.127 24.236 -8.168 1.00 0.00 C ATOM 320 NZ LYS A 21 37.585 24.442 -8.268 1.00 0.00 N ATOM 0 H LYS A 21 33.505 23.270 -6.832 1.00 0.00 H new ATOM 0 HA LYS A 21 32.311 24.567 -4.457 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.523 24.971 -4.097 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.732 23.637 -5.214 1.00 0.00 H new ATOM 0 HG2 LYS A 21 35.235 26.568 -5.703 1.00 0.00 H new ATOM 0 HG3 LYS A 21 36.402 25.263 -5.630 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.353 25.405 -7.840 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.829 26.348 -7.903 1.00 0.00 H new ATOM 0 HE2 LYS A 21 35.932 23.333 -7.589 1.00 0.00 H new ATOM 0 HE3 LYS A 21 35.720 24.070 -9.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 38.023 23.611 -8.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.778 25.287 -8.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 37.983 24.573 -7.316 1.00 0.00 H new ATOM 334 N PRO A 22 32.191 27.259 -5.317 1.00 0.00 N ATOM 335 CA PRO A 22 31.474 28.455 -5.846 1.00 0.00 C ATOM 336 C PRO A 22 32.286 29.157 -6.974 1.00 0.00 C ATOM 337 O PRO A 22 33.476 29.421 -6.763 1.00 0.00 O ATOM 338 CB PRO A 22 31.274 29.313 -4.587 1.00 0.00 C ATOM 339 CG PRO A 22 32.387 28.960 -3.598 1.00 0.00 C ATOM 340 CD PRO A 22 32.853 27.571 -4.023 1.00 0.00 C ATOM 0 HA PRO A 22 30.526 28.230 -6.335 1.00 0.00 H new ATOM 0 HB2 PRO A 22 31.308 30.373 -4.838 1.00 0.00 H new ATOM 0 HB3 PRO A 22 30.296 29.121 -4.146 1.00 0.00 H new ATOM 0 HG2 PRO A 22 33.202 29.683 -3.644 1.00 0.00 H new ATOM 0 HG3 PRO A 22 32.020 28.958 -2.572 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.937 27.546 -4.130 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.590 26.830 -3.268 1.00 0.00 H new ATOM 358 N VAL A 24 32.698 27.634 -10.310 1.00 0.00 N ATOM 359 CA VAL A 24 32.544 26.442 -11.212 1.00 0.00 C ATOM 360 C VAL A 24 31.107 25.864 -10.926 1.00 0.00 C ATOM 361 O VAL A 24 30.716 25.733 -9.758 1.00 0.00 O ATOM 362 CB VAL A 24 33.723 25.396 -11.009 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.634 24.088 -11.862 1.00 0.00 C ATOM 364 CG2 VAL A 24 35.159 25.975 -11.212 1.00 0.00 C ATOM 0 HA VAL A 24 32.623 26.711 -12.265 1.00 0.00 H new ATOM 0 HB VAL A 24 33.565 25.144 -9.960 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.490 23.451 -11.641 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.714 23.557 -11.619 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.636 24.344 -12.922 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.895 25.187 -11.052 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.255 26.362 -12.227 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.330 26.781 -10.499 1.00 0.00 H new ATOM 374 N THR A 25 30.361 25.540 -12.004 1.00 0.00 N ATOM 375 CA THR A 25 28.977 25.052 -11.944 1.00 0.00 C ATOM 376 C THR A 25 28.917 23.995 -13.083 1.00 0.00 C ATOM 377 O THR A 25 28.861 24.301 -14.281 1.00 0.00 O ATOM 378 CB THR A 25 27.917 26.157 -12.165 1.00 0.00 C ATOM 379 OG1 THR A 25 28.214 26.905 -13.338 1.00 0.00 O ATOM 380 CG2 THR A 25 27.651 27.134 -11.004 1.00 0.00 C ATOM 0 H THR A 25 30.717 25.614 -12.957 1.00 0.00 H new ATOM 0 HA THR A 25 28.741 24.656 -10.956 1.00 0.00 H new ATOM 0 HB THR A 25 26.993 25.586 -12.257 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.573 26.306 -14.026 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.886 27.852 -11.301 1.00 0.00 H new ATOM 0 HG22 THR A 25 27.307 26.578 -10.132 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.571 27.664 -10.757 1.00 0.00 H new ATOM 388 N ILE A 26 28.857 22.745 -12.623 1.00 0.00 N ATOM 389 CA ILE A 26 28.809 21.495 -13.422 1.00 0.00 C ATOM 390 C ILE A 26 27.436 21.301 -14.164 1.00 0.00 C ATOM 391 O ILE A 26 26.429 21.919 -13.794 1.00 0.00 O ATOM 392 CB ILE A 26 29.291 20.352 -12.407 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.997 19.136 -13.117 1.00 0.00 C ATOM 394 CG2 ILE A 26 28.212 19.806 -11.384 1.00 0.00 C ATOM 395 CD1 ILE A 26 31.158 18.515 -12.301 1.00 0.00 C ATOM 0 H ILE A 26 28.839 22.554 -11.621 1.00 0.00 H new ATOM 0 HA ILE A 26 29.475 21.488 -14.285 1.00 0.00 H new ATOM 0 HB ILE A 26 30.018 20.902 -11.810 1.00 0.00 H new ATOM 0 HG12 ILE A 26 29.254 18.364 -13.317 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.381 19.466 -14.082 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.663 19.039 -10.755 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.856 20.625 -10.759 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.373 19.378 -11.933 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.591 17.684 -12.858 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.923 19.271 -12.124 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.778 18.152 -11.346 1.00 0.00 H new ATOM 407 N ARG A 27 27.434 20.426 -15.190 1.00 0.00 N ATOM 408 CA ARG A 27 26.220 19.932 -15.870 1.00 0.00 C ATOM 409 C ARG A 27 26.568 18.460 -16.135 1.00 0.00 C ATOM 410 O ARG A 27 27.493 18.108 -16.865 1.00 0.00 O ATOM 411 CB ARG A 27 25.921 20.702 -17.165 1.00 0.00 C ATOM 412 CG ARG A 27 24.701 20.314 -18.011 1.00 0.00 C ATOM 413 CD ARG A 27 24.418 21.161 -19.267 1.00 0.00 C ATOM 414 NE ARG A 27 23.722 22.445 -18.966 1.00 0.00 N ATOM 415 CZ ARG A 27 23.600 23.509 -19.801 1.00 0.00 C ATOM 416 NH1 ARG A 27 24.085 23.594 -21.049 1.00 0.00 N ATOM 417 NH2 ARG A 27 22.943 24.557 -19.342 1.00 0.00 N ATOM 0 H ARG A 27 28.293 20.035 -15.576 1.00 0.00 H new ATOM 0 HA ARG A 27 25.313 20.062 -15.280 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.814 21.754 -16.902 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.800 20.621 -17.804 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.822 19.277 -18.323 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.820 20.353 -17.371 1.00 0.00 H new ATOM 0 HD2 ARG A 27 25.360 21.376 -19.772 1.00 0.00 H new ATOM 0 HD3 ARG A 27 23.810 20.579 -19.960 1.00 0.00 H new ATOM 0 HE ARG A 27 23.296 22.533 -18.043 1.00 0.00 H new ATOM 0 HH11 ARG A 27 24.600 22.811 -21.450 1.00 0.00 H new ATOM 0 HH12 ARG A 27 23.938 24.442 -21.596 1.00 0.00 H new ATOM 0 HH21 ARG A 27 22.554 24.542 -18.399 1.00 0.00 H new ATOM 0 HH22 ARG A 27 22.824 25.382 -19.930 1.00 0.00 H new ATOM 431 N CYS A 28 25.703 17.649 -15.569 1.00 0.00 N ATOM 432 CA CYS A 28 25.655 16.193 -15.839 1.00 0.00 C ATOM 433 C CYS A 28 24.563 15.962 -16.907 1.00 0.00 C ATOM 434 O CYS A 28 23.389 16.274 -16.668 1.00 0.00 O ATOM 435 CB CYS A 28 25.374 15.414 -14.554 1.00 0.00 C ATOM 436 SG CYS A 28 25.642 13.666 -14.858 1.00 0.00 S ATOM 0 H CYS A 28 25.000 17.964 -14.901 1.00 0.00 H new ATOM 0 HA CYS A 28 26.614 15.831 -16.209 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.027 15.761 -13.753 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.349 15.586 -14.226 1.00 0.00 H new ATOM 441 N GLU A 29 24.987 15.472 -18.090 1.00 0.00 N ATOM 442 CA GLU A 29 24.132 15.397 -19.312 1.00 0.00 C ATOM 443 C GLU A 29 23.362 14.066 -19.298 1.00 0.00 C ATOM 444 O GLU A 29 22.114 14.103 -19.369 1.00 0.00 O ATOM 445 CB GLU A 29 24.958 15.529 -20.625 1.00 0.00 C ATOM 446 CG GLU A 29 25.491 16.936 -20.976 1.00 0.00 C ATOM 447 CD GLU A 29 26.312 16.928 -22.258 1.00 0.00 C ATOM 448 OE1 GLU A 29 27.510 16.573 -22.204 1.00 0.00 O ATOM 449 OE2 GLU A 29 25.765 17.278 -23.326 1.00 0.00 O ATOM 450 OXT GLU A 29 23.993 12.988 -19.218 1.00 0.00 O ATOM 0 H GLU A 29 25.931 15.115 -18.234 1.00 0.00 H new ATOM 0 HA GLU A 29 23.439 16.238 -19.294 1.00 0.00 H new ATOM 0 HB2 GLU A 29 25.808 14.850 -20.561 1.00 0.00 H new ATOM 0 HB3 GLU A 29 24.337 15.185 -21.452 1.00 0.00 H new ATOM 0 HG2 GLU A 29 24.653 17.625 -21.086 1.00 0.00 H new ATOM 0 HG3 GLU A 29 26.104 17.308 -20.155 1.00 0.00 H new