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 27:sc= 0.154 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 38:sc= 0.0565 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 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 36:sc= 0.415 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.592 9.311 -18.650 1.00 0.00 N ATOM 2 CA SER A 1 25.821 10.514 -17.829 1.00 0.00 C ATOM 3 C SER A 1 27.257 11.033 -18.048 1.00 0.00 C ATOM 4 O SER A 1 28.213 10.260 -17.912 1.00 0.00 O ATOM 5 CB SER A 1 25.577 10.180 -16.353 1.00 0.00 C ATOM 6 OG SER A 1 26.478 9.178 -15.894 1.00 0.00 O ATOM 0 H1 SER A 1 24.623 8.966 -18.498 1.00 0.00 H new ATOM 0 H2 SER A 1 25.722 9.546 -19.655 1.00 0.00 H new ATOM 0 H3 SER A 1 26.270 8.571 -18.377 1.00 0.00 H new ATOM 0 HA SER A 1 25.127 11.300 -18.127 1.00 0.00 H new ATOM 0 HB2 SER A 1 25.693 11.081 -15.750 1.00 0.00 H new ATOM 0 HB3 SER A 1 24.551 9.838 -16.220 1.00 0.00 H new ATOM 0 HG SER A 1 27.304 9.215 -16.420 1.00 0.00 H new ATOM 14 N LYS A 2 27.383 12.339 -18.371 1.00 0.00 N ATOM 15 CA LYS A 2 28.692 13.023 -18.608 1.00 0.00 C ATOM 16 C LYS A 2 28.660 14.444 -17.985 1.00 0.00 C ATOM 17 O LYS A 2 27.711 15.189 -18.250 1.00 0.00 O ATOM 18 CB LYS A 2 29.148 13.047 -20.096 1.00 0.00 C ATOM 19 CG LYS A 2 28.288 13.734 -21.205 1.00 0.00 C ATOM 20 CD LYS A 2 28.910 13.803 -22.619 1.00 0.00 C ATOM 21 CE LYS A 2 29.854 14.989 -22.908 1.00 0.00 C ATOM 22 NZ LYS A 2 30.338 14.943 -24.297 1.00 0.00 N ATOM 0 H LYS A 2 26.580 12.959 -18.477 1.00 0.00 H new ATOM 0 HA LYS A 2 29.453 12.425 -18.108 1.00 0.00 H new ATOM 0 HB2 LYS A 2 30.130 13.520 -20.118 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.287 12.010 -20.401 1.00 0.00 H new ATOM 0 HG2 LYS A 2 27.338 13.205 -21.276 1.00 0.00 H new ATOM 0 HG3 LYS A 2 28.063 14.750 -20.881 1.00 0.00 H new ATOM 0 HD2 LYS A 2 29.462 12.879 -22.792 1.00 0.00 H new ATOM 0 HD3 LYS A 2 28.098 13.830 -23.346 1.00 0.00 H new ATOM 0 HE2 LYS A 2 29.330 15.928 -22.731 1.00 0.00 H new ATOM 0 HE3 LYS A 2 30.700 14.962 -22.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 30.971 15.749 -24.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 30.856 14.055 -24.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 29.529 14.992 -24.948 1.00 0.00 H new ATOM 36 N TYR A 3 29.712 14.789 -17.209 1.00 0.00 N ATOM 37 CA TYR A 3 29.865 16.109 -16.544 1.00 0.00 C ATOM 38 C TYR A 3 30.480 17.138 -17.518 1.00 0.00 C ATOM 39 O TYR A 3 31.485 16.809 -18.154 1.00 0.00 O ATOM 40 CB TYR A 3 30.714 15.995 -15.244 1.00 0.00 C ATOM 41 CG TYR A 3 32.263 15.756 -15.295 1.00 0.00 C ATOM 42 CD1 TYR A 3 32.802 14.583 -15.812 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.143 16.732 -14.829 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.170 14.402 -15.883 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.508 16.518 -14.850 1.00 0.00 C ATOM 46 CZ TYR A 3 35.022 15.362 -15.389 1.00 0.00 C ATOM 47 OH TYR A 3 36.378 15.167 -15.432 1.00 0.00 O ATOM 0 H TYR A 3 30.488 14.154 -17.023 1.00 0.00 H new ATOM 0 HA TYR A 3 28.873 16.458 -16.257 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.554 16.914 -14.679 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.287 15.182 -14.657 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.142 13.803 -16.163 1.00 0.00 H new ATOM 0 HD2 TYR A 3 32.754 17.665 -14.448 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.572 13.504 -16.328 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.175 17.263 -14.441 1.00 0.00 H new ATOM 0 HH TYR A 3 36.833 15.943 -15.043 1.00 0.00 H new ATOM 57 N GLU A 4 29.925 18.359 -17.548 1.00 0.00 N ATOM 58 CA GLU A 4 30.526 19.510 -18.269 1.00 0.00 C ATOM 59 C GLU A 4 30.741 20.510 -17.103 1.00 0.00 C ATOM 60 O GLU A 4 29.771 21.153 -16.686 1.00 0.00 O ATOM 61 CB GLU A 4 29.646 19.850 -19.521 1.00 0.00 C ATOM 62 CG GLU A 4 29.592 21.303 -20.047 1.00 0.00 C ATOM 63 CD GLU A 4 28.658 21.497 -21.240 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.445 21.215 -21.121 1.00 0.00 O ATOM 65 OE2 GLU A 4 29.132 21.959 -22.300 1.00 0.00 O ATOM 0 H GLU A 4 29.049 18.584 -17.077 1.00 0.00 H new ATOM 0 HA GLU A 4 31.485 19.410 -18.777 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.989 19.219 -20.341 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.624 19.548 -19.292 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.273 21.960 -19.238 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.597 21.613 -20.331 1.00 0.00 H new ATOM 72 N TYR A 5 31.992 20.576 -16.583 1.00 0.00 N ATOM 73 CA TYR A 5 32.385 21.520 -15.510 1.00 0.00 C ATOM 74 C TYR A 5 33.280 22.550 -16.193 1.00 0.00 C ATOM 75 O TYR A 5 34.269 22.196 -16.849 1.00 0.00 O ATOM 76 CB TYR A 5 33.010 20.822 -14.255 1.00 0.00 C ATOM 77 CG TYR A 5 34.512 20.428 -14.074 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.267 19.859 -15.092 1.00 0.00 C ATOM 79 CD2 TYR A 5 35.144 20.684 -12.856 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.614 19.598 -14.910 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.495 20.457 -12.692 1.00 0.00 C ATOM 82 CZ TYR A 5 37.229 19.905 -13.717 1.00 0.00 C ATOM 83 OH TYR A 5 38.574 19.693 -13.562 1.00 0.00 O ATOM 0 H TYR A 5 32.755 19.976 -16.896 1.00 0.00 H new ATOM 0 HA TYR A 5 31.519 22.010 -15.065 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.772 21.468 -13.410 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.446 19.899 -14.120 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.798 19.618 -16.035 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.566 21.066 -12.028 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.186 19.151 -15.709 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.976 20.712 -11.760 1.00 0.00 H new ATOM 0 HH TYR A 5 38.846 19.965 -12.661 1.00 0.00 H new ATOM 93 N THR A 6 32.859 23.810 -16.050 1.00 0.00 N ATOM 94 CA THR A 6 33.434 24.940 -16.808 1.00 0.00 C ATOM 95 C THR A 6 34.273 25.765 -15.800 1.00 0.00 C ATOM 96 O THR A 6 33.782 26.112 -14.717 1.00 0.00 O ATOM 97 CB THR A 6 32.287 25.749 -17.488 1.00 0.00 C ATOM 98 OG1 THR A 6 31.241 24.904 -17.964 1.00 0.00 O ATOM 99 CG2 THR A 6 32.761 26.515 -18.722 1.00 0.00 C ATOM 0 H THR A 6 32.113 24.081 -15.410 1.00 0.00 H new ATOM 0 HA THR A 6 34.086 24.620 -17.621 1.00 0.00 H new ATOM 0 HB THR A 6 31.941 26.425 -16.706 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.543 25.451 -18.381 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.923 27.060 -19.156 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.543 27.219 -18.435 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.156 25.813 -19.456 1.00 0.00 H new ATOM 107 N ILE A 7 35.521 26.081 -16.196 1.00 0.00 N ATOM 108 CA ILE A 7 36.543 26.628 -15.272 1.00 0.00 C ATOM 109 C ILE A 7 36.997 27.917 -16.077 1.00 0.00 C ATOM 110 O ILE A 7 37.842 27.694 -16.955 1.00 0.00 O ATOM 111 CB ILE A 7 37.649 25.552 -14.844 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.178 24.206 -14.151 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.686 26.191 -13.871 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.465 23.138 -14.984 1.00 0.00 C ATOM 0 H ILE A 7 35.851 25.967 -17.155 1.00 0.00 H new ATOM 0 HA ILE A 7 36.209 26.893 -14.269 1.00 0.00 H new ATOM 0 HB ILE A 7 38.045 25.266 -15.818 1.00 0.00 H new ATOM 0 HG12 ILE A 7 38.059 23.741 -13.709 1.00 0.00 H new ATOM 0 HG13 ILE A 7 36.514 24.476 -13.330 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.430 25.445 -13.591 1.00 0.00 H new ATOM 0 HG22 ILE A 7 39.180 27.028 -14.364 1.00 0.00 H new ATOM 0 HG23 ILE A 7 38.175 26.547 -12.977 1.00 0.00 H new ATOM 0 HD11 ILE A 7 36.216 22.288 -14.349 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.551 23.556 -15.406 1.00 0.00 H new ATOM 0 HD13 ILE A 7 37.120 22.809 -15.791 1.00 0.00 H new ATOM 140 N SER A 9 37.367 30.296 -18.965 1.00 0.00 N ATOM 141 CA SER A 9 36.902 30.285 -20.381 1.00 0.00 C ATOM 142 C SER A 9 36.972 28.878 -21.051 1.00 0.00 C ATOM 143 O SER A 9 36.709 28.780 -22.258 1.00 0.00 O ATOM 144 CB SER A 9 37.751 31.325 -21.140 1.00 0.00 C ATOM 145 OG SER A 9 37.521 32.634 -20.633 1.00 0.00 O ATOM 0 HA SER A 9 35.843 30.542 -20.414 1.00 0.00 H new ATOM 0 HB2 SER A 9 38.808 31.075 -21.047 1.00 0.00 H new ATOM 0 HB3 SER A 9 37.508 31.294 -22.202 1.00 0.00 H new ATOM 0 HG SER A 9 37.409 32.593 -19.660 1.00 0.00 H new ATOM 151 N TYR A 10 37.288 27.799 -20.288 1.00 0.00 N ATOM 152 CA TYR A 10 37.611 26.467 -20.847 1.00 0.00 C ATOM 153 C TYR A 10 36.521 25.479 -20.376 1.00 0.00 C ATOM 154 O TYR A 10 36.293 25.361 -19.164 1.00 0.00 O ATOM 155 CB TYR A 10 39.024 26.056 -20.334 1.00 0.00 C ATOM 156 CG TYR A 10 39.786 25.113 -21.283 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.608 23.736 -21.213 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.670 25.637 -22.223 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.303 22.900 -22.065 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.362 24.794 -23.070 1.00 0.00 C ATOM 161 CZ TYR A 10 41.180 23.428 -22.991 1.00 0.00 C ATOM 162 OH TYR A 10 41.867 22.596 -23.835 1.00 0.00 O ATOM 0 H TYR A 10 37.325 27.832 -19.269 1.00 0.00 H new ATOM 0 HA TYR A 10 37.629 26.471 -21.937 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.619 26.956 -20.179 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.920 25.571 -19.363 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.924 23.318 -20.490 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.815 26.705 -22.290 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.160 21.831 -22.007 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.048 25.205 -23.796 1.00 0.00 H new ATOM 0 HH TYR A 10 42.441 23.129 -24.424 1.00 0.00 H new ATOM 172 N THR A 11 35.869 24.776 -21.329 1.00 0.00 N ATOM 173 CA THR A 11 34.765 23.828 -21.040 1.00 0.00 C ATOM 174 C THR A 11 35.437 22.431 -20.972 1.00 0.00 C ATOM 175 O THR A 11 35.991 21.963 -21.977 1.00 0.00 O ATOM 176 CB THR A 11 33.678 23.940 -22.153 1.00 0.00 C ATOM 177 OG1 THR A 11 33.400 25.300 -22.477 1.00 0.00 O ATOM 178 CG2 THR A 11 32.317 23.316 -21.802 1.00 0.00 C ATOM 0 H THR A 11 36.092 24.849 -22.322 1.00 0.00 H new ATOM 0 HA THR A 11 34.245 24.033 -20.104 1.00 0.00 H new ATOM 0 HB THR A 11 34.122 23.388 -22.981 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.716 25.336 -23.178 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.631 23.445 -22.639 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.446 22.253 -21.599 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.909 23.807 -20.919 1.00 0.00 H new ATOM 186 N PHE A 12 35.374 21.818 -19.780 1.00 0.00 N ATOM 187 CA PHE A 12 35.962 20.470 -19.540 1.00 0.00 C ATOM 188 C PHE A 12 34.756 19.503 -19.473 1.00 0.00 C ATOM 189 O PHE A 12 33.928 19.626 -18.559 1.00 0.00 O ATOM 190 CB PHE A 12 36.810 20.443 -18.250 1.00 0.00 C ATOM 191 CG PHE A 12 38.156 21.204 -18.272 1.00 0.00 C ATOM 192 CD1 PHE A 12 38.199 22.558 -17.957 1.00 0.00 C ATOM 193 CD2 PHE A 12 39.352 20.532 -18.502 1.00 0.00 C ATOM 194 CE1 PHE A 12 39.409 23.212 -17.833 1.00 0.00 C ATOM 195 CE2 PHE A 12 40.559 21.196 -18.392 1.00 0.00 C ATOM 196 CZ PHE A 12 40.588 22.532 -18.049 1.00 0.00 C ATOM 0 H PHE A 12 34.924 22.226 -18.961 1.00 0.00 H new ATOM 0 HA PHE A 12 36.652 20.180 -20.333 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.205 20.850 -17.440 1.00 0.00 H new ATOM 0 HB3 PHE A 12 37.015 19.401 -18.002 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.278 23.103 -17.808 1.00 0.00 H new ATOM 0 HD2 PHE A 12 39.337 19.485 -18.768 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.431 24.258 -17.566 1.00 0.00 H new ATOM 0 HE2 PHE A 12 41.483 20.667 -18.575 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.534 23.044 -17.950 1.00 0.00 H new ATOM 206 N ARG A 13 34.647 18.580 -20.456 1.00 0.00 N ATOM 207 CA ARG A 13 33.433 17.732 -20.648 1.00 0.00 C ATOM 208 C ARG A 13 33.927 16.252 -20.720 1.00 0.00 C ATOM 209 O ARG A 13 34.682 15.931 -21.645 1.00 0.00 O ATOM 210 CB ARG A 13 32.543 18.102 -21.884 1.00 0.00 C ATOM 211 CG ARG A 13 32.231 19.564 -22.316 1.00 0.00 C ATOM 212 CD ARG A 13 31.352 19.667 -23.585 1.00 0.00 C ATOM 213 NE ARG A 13 31.245 21.063 -24.077 1.00 0.00 N ATOM 214 CZ ARG A 13 30.670 21.464 -25.240 1.00 0.00 C ATOM 215 NH1 ARG A 13 30.095 20.670 -26.155 1.00 0.00 N ATOM 216 NH2 ARG A 13 30.679 22.759 -25.495 1.00 0.00 N ATOM 0 H ARG A 13 35.386 18.398 -21.135 1.00 0.00 H new ATOM 0 HA ARG A 13 32.763 17.903 -19.805 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.002 17.619 -22.747 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.580 17.618 -21.723 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.729 20.076 -21.495 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.170 20.089 -22.492 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.773 19.038 -24.369 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.356 19.282 -23.368 1.00 0.00 H new ATOM 0 HE ARG A 13 31.642 21.792 -23.484 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.062 19.661 -26.007 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.690 21.075 -26.999 1.00 0.00 H new ATOM 0 HH21 ARG A 13 31.105 23.406 -24.832 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.260 23.112 -26.355 1.00 0.00 H new ATOM 230 N GLY A 14 33.503 15.388 -19.766 1.00 0.00 N ATOM 231 CA GLY A 14 33.891 13.946 -19.727 1.00 0.00 C ATOM 232 C GLY A 14 32.984 13.008 -18.832 1.00 0.00 C ATOM 233 O GLY A 14 31.914 13.517 -18.489 1.00 0.00 O ATOM 0 H GLY A 14 32.885 15.664 -19.003 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.883 13.560 -20.746 1.00 0.00 H new ATOM 0 HA3 GLY A 14 34.918 13.876 -19.368 1.00 0.00 H new ATOM 237 N PRO A 15 33.268 11.708 -18.412 1.00 0.00 N ATOM 238 CA PRO A 15 32.309 10.889 -17.600 1.00 0.00 C ATOM 239 C PRO A 15 32.460 11.056 -16.045 1.00 0.00 C ATOM 240 O PRO A 15 33.504 11.525 -15.577 1.00 0.00 O ATOM 241 CB PRO A 15 32.595 9.473 -18.134 1.00 0.00 C ATOM 242 CG PRO A 15 34.088 9.437 -18.421 1.00 0.00 C ATOM 243 CD PRO A 15 34.393 10.857 -18.903 1.00 0.00 C ATOM 0 HA PRO A 15 31.268 11.191 -17.715 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.318 8.715 -17.401 1.00 0.00 H new ATOM 0 HB3 PRO A 15 32.018 9.270 -19.036 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.662 9.184 -17.530 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.333 8.694 -19.180 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.347 11.206 -18.509 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.464 10.893 -19.990 1.00 0.00 H new ATOM 251 N GLY A 16 31.427 10.638 -15.276 1.00 0.00 N ATOM 252 CA GLY A 16 31.401 10.741 -13.803 1.00 0.00 C ATOM 253 C GLY A 16 30.758 12.071 -13.385 1.00 0.00 C ATOM 254 O GLY A 16 31.202 13.120 -13.859 1.00 0.00 O ATOM 0 H GLY A 16 30.584 10.217 -15.666 1.00 0.00 H new ATOM 0 HA2 GLY A 16 30.840 9.907 -13.381 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.414 10.676 -13.407 1.00 0.00 H new ATOM 258 N CYS A 17 29.757 12.004 -12.490 1.00 0.00 N ATOM 259 CA CYS A 17 29.059 13.208 -11.948 1.00 0.00 C ATOM 260 C CYS A 17 29.618 13.637 -10.521 1.00 0.00 C ATOM 261 O CYS A 17 28.968 13.281 -9.524 1.00 0.00 O ATOM 262 CB CYS A 17 27.520 13.030 -11.952 1.00 0.00 C ATOM 263 SG CYS A 17 26.807 12.389 -13.471 1.00 0.00 S ATOM 0 H CYS A 17 29.402 11.124 -12.117 1.00 0.00 H new ATOM 0 HA CYS A 17 29.281 14.035 -12.622 1.00 0.00 H new ATOM 0 HB2 CYS A 17 27.249 12.360 -11.136 1.00 0.00 H new ATOM 0 HB3 CYS A 17 27.062 13.995 -11.738 1.00 0.00 H new ATOM 268 N PRO A 18 30.739 14.433 -10.329 1.00 0.00 N ATOM 269 CA PRO A 18 31.093 15.039 -9.012 1.00 0.00 C ATOM 270 C PRO A 18 30.274 16.351 -8.713 1.00 0.00 C ATOM 271 O PRO A 18 29.512 16.815 -9.572 1.00 0.00 O ATOM 272 CB PRO A 18 32.621 15.214 -9.185 1.00 0.00 C ATOM 273 CG PRO A 18 32.879 15.513 -10.661 1.00 0.00 C ATOM 274 CD PRO A 18 31.764 14.746 -11.359 1.00 0.00 C ATOM 0 HA PRO A 18 30.841 14.448 -8.131 1.00 0.00 H new ATOM 0 HB2 PRO A 18 32.988 16.027 -8.558 1.00 0.00 H new ATOM 0 HB3 PRO A 18 33.149 14.311 -8.878 1.00 0.00 H new ATOM 0 HG2 PRO A 18 32.829 16.581 -10.872 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.865 15.171 -10.977 1.00 0.00 H new ATOM 0 HD2 PRO A 18 31.332 15.341 -12.164 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.149 13.831 -11.810 1.00 0.00 H new ATOM 282 N THR A 19 30.440 16.924 -7.499 1.00 0.00 N ATOM 283 CA THR A 19 29.949 18.302 -7.153 1.00 0.00 C ATOM 284 C THR A 19 31.180 19.271 -7.077 1.00 0.00 C ATOM 285 O THR A 19 32.318 18.856 -6.819 1.00 0.00 O ATOM 286 CB THR A 19 28.931 18.355 -5.976 1.00 0.00 C ATOM 287 OG1 THR A 19 28.526 19.709 -5.828 1.00 0.00 O ATOM 288 CG2 THR A 19 29.350 17.863 -4.584 1.00 0.00 C ATOM 0 H THR A 19 30.914 16.457 -6.726 1.00 0.00 H new ATOM 0 HA THR A 19 29.310 18.672 -7.955 1.00 0.00 H new ATOM 0 HB THR A 19 28.165 17.641 -6.281 1.00 0.00 H new ATOM 0 HG1 THR A 19 27.881 19.779 -5.094 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.515 17.975 -3.892 1.00 0.00 H new ATOM 0 HG22 THR A 19 29.636 16.813 -4.640 1.00 0.00 H new ATOM 0 HG23 THR A 19 30.196 18.451 -4.230 1.00 0.00 H new ATOM 296 N VAL A 20 30.907 20.568 -7.325 1.00 0.00 N ATOM 297 CA VAL A 20 31.951 21.619 -7.611 1.00 0.00 C ATOM 298 C VAL A 20 31.884 22.811 -6.583 1.00 0.00 C ATOM 299 O VAL A 20 30.856 23.021 -5.926 1.00 0.00 O ATOM 300 CB VAL A 20 31.941 22.071 -9.142 1.00 0.00 C ATOM 301 CG1 VAL A 20 32.476 21.005 -10.133 1.00 0.00 C ATOM 302 CG2 VAL A 20 30.631 22.701 -9.691 1.00 0.00 C ATOM 0 H VAL A 20 29.956 20.936 -7.337 1.00 0.00 H new ATOM 0 HA VAL A 20 32.930 21.165 -7.456 1.00 0.00 H new ATOM 0 HB VAL A 20 32.656 22.892 -9.094 1.00 0.00 H new ATOM 0 HG11 VAL A 20 32.432 21.398 -11.149 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.508 20.761 -9.883 1.00 0.00 H new ATOM 0 HG13 VAL A 20 31.864 20.106 -10.065 1.00 0.00 H new ATOM 0 HG21 VAL A 20 30.764 22.961 -10.741 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.815 21.985 -9.595 1.00 0.00 H new ATOM 0 HG23 VAL A 20 30.393 23.600 -9.122 1.00 0.00 H new ATOM 312 N LYS A 21 33.003 23.569 -6.479 1.00 0.00 N ATOM 313 CA LYS A 21 33.138 24.780 -5.636 1.00 0.00 C ATOM 314 C LYS A 21 32.455 26.082 -6.229 1.00 0.00 C ATOM 315 O LYS A 21 32.222 26.050 -7.446 1.00 0.00 O ATOM 316 CB LYS A 21 34.651 25.013 -5.313 1.00 0.00 C ATOM 317 CG LYS A 21 35.787 25.190 -6.368 1.00 0.00 C ATOM 318 CD LYS A 21 35.700 26.423 -7.299 1.00 0.00 C ATOM 319 CE LYS A 21 36.944 26.748 -8.152 1.00 0.00 C ATOM 320 NZ LYS A 21 38.030 27.401 -7.391 1.00 0.00 N ATOM 0 H LYS A 21 33.857 23.349 -6.992 1.00 0.00 H new ATOM 0 HA LYS A 21 32.583 24.589 -4.718 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.687 25.904 -4.686 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.954 24.172 -4.689 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.738 25.234 -5.837 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.811 24.296 -6.992 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.856 26.279 -7.973 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.473 27.295 -6.686 1.00 0.00 H new ATOM 0 HE2 LYS A 21 37.324 25.826 -8.592 1.00 0.00 H new ATOM 0 HE3 LYS A 21 36.649 27.397 -8.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 38.833 27.590 -8.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.684 28.297 -6.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 38.338 26.775 -6.619 1.00 0.00 H new ATOM 334 N PRO A 22 32.149 27.249 -5.521 1.00 0.00 N ATOM 335 CA PRO A 22 31.493 28.448 -6.131 1.00 0.00 C ATOM 336 C PRO A 22 32.354 29.136 -7.222 1.00 0.00 C ATOM 337 O PRO A 22 33.554 29.329 -6.995 1.00 0.00 O ATOM 338 CB PRO A 22 31.220 29.389 -4.945 1.00 0.00 C ATOM 339 CG PRO A 22 31.191 28.469 -3.731 1.00 0.00 C ATOM 340 CD PRO A 22 32.260 27.432 -4.052 1.00 0.00 C ATOM 0 HA PRO A 22 30.583 28.165 -6.660 1.00 0.00 H new ATOM 0 HB2 PRO A 22 31.998 30.146 -4.851 1.00 0.00 H new ATOM 0 HB3 PRO A 22 30.274 29.917 -5.066 1.00 0.00 H new ATOM 0 HG2 PRO A 22 31.417 29.009 -2.812 1.00 0.00 H new ATOM 0 HG3 PRO A 22 30.212 28.009 -3.598 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.253 27.780 -3.766 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.084 26.498 -3.518 1.00 0.00 H new ATOM 358 N VAL A 24 32.811 27.626 -10.493 1.00 0.00 N ATOM 359 CA VAL A 24 32.626 26.402 -11.345 1.00 0.00 C ATOM 360 C VAL A 24 31.190 25.853 -11.003 1.00 0.00 C ATOM 361 O VAL A 24 30.841 25.744 -9.819 1.00 0.00 O ATOM 362 CB VAL A 24 33.783 25.342 -11.103 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.682 24.017 -11.928 1.00 0.00 C ATOM 364 CG2 VAL A 24 35.243 25.870 -11.277 1.00 0.00 C ATOM 0 HA VAL A 24 32.694 26.631 -12.408 1.00 0.00 H new ATOM 0 HB VAL A 24 33.595 25.131 -10.050 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.524 23.370 -11.682 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.749 23.508 -11.685 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.702 24.249 -12.993 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.948 25.060 -11.087 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.378 26.238 -12.294 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.423 26.681 -10.571 1.00 0.00 H new ATOM 374 N THR A 25 30.401 25.513 -12.045 1.00 0.00 N ATOM 375 CA THR A 25 29.022 25.020 -11.920 1.00 0.00 C ATOM 376 C THR A 25 28.920 23.945 -13.039 1.00 0.00 C ATOM 377 O THR A 25 28.819 24.235 -14.238 1.00 0.00 O ATOM 378 CB THR A 25 27.949 26.117 -12.113 1.00 0.00 C ATOM 379 OG1 THR A 25 28.193 26.849 -13.307 1.00 0.00 O ATOM 380 CG2 THR A 25 27.726 27.108 -10.954 1.00 0.00 C ATOM 0 H THR A 25 30.716 25.577 -13.013 1.00 0.00 H new ATOM 0 HA THR A 25 28.829 24.639 -10.917 1.00 0.00 H new ATOM 0 HB THR A 25 27.025 25.542 -12.160 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.543 26.245 -13.995 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.947 27.819 -11.228 1.00 0.00 H new ATOM 0 HG22 THR A 25 27.421 26.562 -10.062 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.653 27.645 -10.751 1.00 0.00 H new ATOM 388 N ILE A 26 28.877 22.701 -12.560 1.00 0.00 N ATOM 389 CA ILE A 26 28.795 21.442 -13.339 1.00 0.00 C ATOM 390 C ILE A 26 27.396 21.232 -14.022 1.00 0.00 C ATOM 391 O ILE A 26 26.397 21.830 -13.600 1.00 0.00 O ATOM 392 CB ILE A 26 29.297 20.312 -12.320 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.922 19.070 -13.056 1.00 0.00 C ATOM 394 CG2 ILE A 26 28.256 19.812 -11.234 1.00 0.00 C ATOM 395 CD1 ILE A 26 31.039 18.354 -12.263 1.00 0.00 C ATOM 0 H ILE A 26 28.899 22.523 -11.556 1.00 0.00 H new ATOM 0 HA ILE A 26 29.431 21.430 -14.224 1.00 0.00 H new ATOM 0 HB ILE A 26 30.064 20.847 -11.759 1.00 0.00 H new ATOM 0 HG12 ILE A 26 29.129 18.353 -13.271 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.325 19.396 -14.015 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.720 19.049 -10.609 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.947 20.652 -10.612 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.384 19.390 -11.733 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.414 17.511 -12.843 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.853 19.052 -12.071 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.639 17.993 -11.315 1.00 0.00 H new ATOM 407 N ARG A 27 27.360 20.352 -15.045 1.00 0.00 N ATOM 408 CA ARG A 27 26.114 19.842 -15.665 1.00 0.00 C ATOM 409 C ARG A 27 26.493 18.405 -16.042 1.00 0.00 C ATOM 410 O ARG A 27 27.289 18.146 -16.945 1.00 0.00 O ATOM 411 CB ARG A 27 25.665 20.668 -16.880 1.00 0.00 C ATOM 412 CG ARG A 27 24.428 20.238 -17.672 1.00 0.00 C ATOM 413 CD ARG A 27 24.063 21.155 -18.844 1.00 0.00 C ATOM 414 NE ARG A 27 22.843 20.646 -19.520 1.00 0.00 N ATOM 415 CZ ARG A 27 22.105 21.304 -20.451 1.00 0.00 C ATOM 416 NH1 ARG A 27 22.346 22.534 -20.928 1.00 0.00 N ATOM 417 NH2 ARG A 27 21.050 20.672 -20.932 1.00 0.00 N ATOM 0 H ARG A 27 28.205 19.970 -15.470 1.00 0.00 H new ATOM 0 HA ARG A 27 25.255 19.902 -14.997 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.493 21.688 -16.535 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.502 20.704 -17.577 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.591 19.231 -18.055 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.578 20.186 -16.991 1.00 0.00 H new ATOM 0 HD2 ARG A 27 23.894 22.170 -18.484 1.00 0.00 H new ATOM 0 HD3 ARG A 27 24.890 21.201 -19.553 1.00 0.00 H new ATOM 0 HE ARG A 27 22.529 19.711 -19.260 1.00 0.00 H new ATOM 0 HH11 ARG A 27 23.149 23.064 -20.589 1.00 0.00 H new ATOM 0 HH12 ARG A 27 21.727 22.939 -21.630 1.00 0.00 H new ATOM 0 HH21 ARG A 27 20.823 19.734 -20.602 1.00 0.00 H new ATOM 0 HH22 ARG A 27 20.462 21.122 -21.634 1.00 0.00 H new ATOM 431 N CYS A 28 25.792 17.517 -15.367 1.00 0.00 N ATOM 432 CA CYS A 28 25.790 16.071 -15.684 1.00 0.00 C ATOM 433 C CYS A 28 24.506 15.810 -16.500 1.00 0.00 C ATOM 434 O CYS A 28 23.402 15.933 -15.957 1.00 0.00 O ATOM 435 CB CYS A 28 25.944 15.189 -14.434 1.00 0.00 C ATOM 436 SG CYS A 28 27.000 13.787 -14.859 1.00 0.00 S ATOM 0 H CYS A 28 25.198 17.762 -14.575 1.00 0.00 H new ATOM 0 HA CYS A 28 26.660 15.792 -16.278 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.383 15.761 -13.617 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.969 14.841 -14.092 1.00 0.00 H new ATOM 441 N GLU A 29 24.687 15.515 -17.804 1.00 0.00 N ATOM 442 CA GLU A 29 23.587 15.469 -18.812 1.00 0.00 C ATOM 443 C GLU A 29 22.916 14.085 -18.773 1.00 0.00 C ATOM 444 O GLU A 29 23.613 13.058 -18.933 1.00 0.00 O ATOM 445 CB GLU A 29 24.099 15.777 -20.252 1.00 0.00 C ATOM 446 CG GLU A 29 24.437 17.251 -20.572 1.00 0.00 C ATOM 447 CD GLU A 29 24.965 17.420 -21.990 1.00 0.00 C ATOM 448 OE1 GLU A 29 24.152 17.409 -22.940 1.00 0.00 O ATOM 449 OE2 GLU A 29 26.194 17.566 -22.162 1.00 0.00 O ATOM 450 OXT GLU A 29 21.682 14.030 -18.580 1.00 0.00 O ATOM 0 H GLU A 29 25.603 15.299 -18.198 1.00 0.00 H new ATOM 0 HA GLU A 29 22.862 16.242 -18.555 1.00 0.00 H new ATOM 0 HB2 GLU A 29 24.992 15.178 -20.430 1.00 0.00 H new ATOM 0 HB3 GLU A 29 23.342 15.441 -20.961 1.00 0.00 H new ATOM 0 HG2 GLU A 29 23.545 17.864 -20.442 1.00 0.00 H new ATOM 0 HG3 GLU A 29 25.180 17.615 -19.863 1.00 0.00 H new