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 -35:sc= 0.825 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= 0.0467 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.923 9.114 -18.064 1.00 0.00 N ATOM 2 CA SER A 1 26.154 10.369 -17.324 1.00 0.00 C ATOM 3 C SER A 1 27.520 10.960 -17.732 1.00 0.00 C ATOM 4 O SER A 1 28.536 10.254 -17.693 1.00 0.00 O ATOM 5 CB SER A 1 26.125 10.090 -15.817 1.00 0.00 C ATOM 6 OG SER A 1 24.845 9.613 -15.424 1.00 0.00 O ATOM 0 H1 SER A 1 25.003 8.714 -17.790 1.00 0.00 H new ATOM 0 H2 SER A 1 25.926 9.308 -19.086 1.00 0.00 H new ATOM 0 H3 SER A 1 26.677 8.434 -17.838 1.00 0.00 H new ATOM 0 HA SER A 1 25.370 11.087 -17.564 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.888 9.354 -15.563 1.00 0.00 H new ATOM 0 HB3 SER A 1 26.365 11.001 -15.268 1.00 0.00 H new ATOM 0 HG SER A 1 24.843 9.438 -14.460 1.00 0.00 H new ATOM 14 N LYS A 2 27.520 12.258 -18.105 1.00 0.00 N ATOM 15 CA LYS A 2 28.738 13.014 -18.527 1.00 0.00 C ATOM 16 C LYS A 2 28.679 14.442 -17.923 1.00 0.00 C ATOM 17 O LYS A 2 27.669 15.129 -18.119 1.00 0.00 O ATOM 18 CB LYS A 2 28.996 13.009 -20.066 1.00 0.00 C ATOM 19 CG LYS A 2 27.949 13.581 -21.076 1.00 0.00 C ATOM 20 CD LYS A 2 28.336 13.563 -22.577 1.00 0.00 C ATOM 21 CE LYS A 2 28.091 12.245 -23.342 1.00 0.00 C ATOM 22 NZ LYS A 2 28.476 12.383 -24.755 1.00 0.00 N ATOM 0 H LYS A 2 26.671 12.823 -18.125 1.00 0.00 H new ATOM 0 HA LYS A 2 29.609 12.493 -18.129 1.00 0.00 H new ATOM 0 HB2 LYS A 2 29.925 13.554 -20.232 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.178 11.973 -20.352 1.00 0.00 H new ATOM 0 HG2 LYS A 2 27.023 13.019 -20.958 1.00 0.00 H new ATOM 0 HG3 LYS A 2 27.734 14.612 -20.794 1.00 0.00 H new ATOM 0 HD2 LYS A 2 27.783 14.356 -23.080 1.00 0.00 H new ATOM 0 HD3 LYS A 2 29.394 13.812 -22.658 1.00 0.00 H new ATOM 0 HE2 LYS A 2 28.663 11.440 -22.881 1.00 0.00 H new ATOM 0 HE3 LYS A 2 27.039 11.969 -23.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 28.303 11.485 -25.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 27.912 13.137 -25.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 29.486 12.624 -24.818 1.00 0.00 H new ATOM 36 N TYR A 3 29.763 14.869 -17.232 1.00 0.00 N ATOM 37 CA TYR A 3 29.880 16.224 -16.643 1.00 0.00 C ATOM 38 C TYR A 3 30.476 17.211 -17.672 1.00 0.00 C ATOM 39 O TYR A 3 31.494 16.882 -18.288 1.00 0.00 O ATOM 40 CB TYR A 3 30.741 16.185 -15.349 1.00 0.00 C ATOM 41 CG TYR A 3 32.295 15.971 -15.385 1.00 0.00 C ATOM 42 CD1 TYR A 3 32.875 14.860 -15.992 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.142 16.922 -14.817 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.248 14.724 -16.057 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.512 16.757 -14.846 1.00 0.00 C ATOM 46 CZ TYR A 3 35.067 15.665 -15.475 1.00 0.00 C ATOM 47 OH TYR A 3 36.428 15.515 -15.519 1.00 0.00 O ATOM 0 H TYR A 3 30.581 14.283 -17.067 1.00 0.00 H new ATOM 0 HA TYR A 3 28.883 16.573 -16.375 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.566 17.126 -14.828 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.330 15.393 -14.723 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.243 14.095 -16.418 1.00 0.00 H new ATOM 0 HD2 TYR A 3 32.721 17.799 -14.348 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.681 13.876 -16.567 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.152 17.488 -14.373 1.00 0.00 H new ATOM 0 HH TYR A 3 36.855 16.269 -15.061 1.00 0.00 H new ATOM 57 N GLU A 4 29.882 18.408 -17.764 1.00 0.00 N ATOM 58 CA GLU A 4 30.450 19.554 -18.524 1.00 0.00 C ATOM 59 C GLU A 4 30.649 20.599 -17.393 1.00 0.00 C ATOM 60 O GLU A 4 29.671 21.253 -17.015 1.00 0.00 O ATOM 61 CB GLU A 4 29.551 19.834 -19.780 1.00 0.00 C ATOM 62 CG GLU A 4 29.421 21.271 -20.341 1.00 0.00 C ATOM 63 CD GLU A 4 28.442 21.390 -21.508 1.00 0.00 C ATOM 64 OE1 GLU A 4 28.641 20.729 -22.551 1.00 0.00 O ATOM 65 OE2 GLU A 4 27.461 22.154 -21.382 1.00 0.00 O ATOM 0 H GLU A 4 28.991 18.620 -17.316 1.00 0.00 H new ATOM 0 HA GLU A 4 31.409 19.460 -19.034 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.921 19.204 -20.589 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.545 19.488 -19.541 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.100 21.936 -19.540 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.403 21.615 -20.666 1.00 0.00 H new ATOM 72 N TYR A 5 31.892 20.695 -16.856 1.00 0.00 N ATOM 73 CA TYR A 5 32.250 21.645 -15.773 1.00 0.00 C ATOM 74 C TYR A 5 33.202 22.652 -16.414 1.00 0.00 C ATOM 75 O TYR A 5 34.231 22.277 -16.991 1.00 0.00 O ATOM 76 CB TYR A 5 32.797 20.944 -14.481 1.00 0.00 C ATOM 77 CG TYR A 5 34.284 20.539 -14.212 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.132 20.070 -15.209 1.00 0.00 C ATOM 79 CD2 TYR A 5 34.816 20.722 -12.935 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.480 19.882 -14.960 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.165 20.555 -12.696 1.00 0.00 C ATOM 82 CZ TYR A 5 36.997 20.132 -13.708 1.00 0.00 C ATOM 83 OH TYR A 5 38.339 19.985 -13.477 1.00 0.00 O ATOM 0 H TYR A 5 32.674 20.116 -17.162 1.00 0.00 H new ATOM 0 HA TYR A 5 31.372 22.158 -15.382 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.515 21.593 -13.652 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.219 20.026 -14.378 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.734 19.850 -16.189 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.162 20.999 -12.121 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.130 19.538 -15.751 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.568 20.756 -11.714 1.00 0.00 H new ATOM 0 HH TYR A 5 38.536 20.202 -12.542 1.00 0.00 H new ATOM 93 N THR A 6 32.781 23.916 -16.322 1.00 0.00 N ATOM 94 CA THR A 6 33.400 25.036 -17.059 1.00 0.00 C ATOM 95 C THR A 6 34.190 25.875 -16.020 1.00 0.00 C ATOM 96 O THR A 6 33.682 26.169 -14.928 1.00 0.00 O ATOM 97 CB THR A 6 32.279 25.831 -17.793 1.00 0.00 C ATOM 98 OG1 THR A 6 31.297 24.968 -18.366 1.00 0.00 O ATOM 99 CG2 THR A 6 32.800 26.658 -18.967 1.00 0.00 C ATOM 0 H THR A 6 31.998 24.199 -15.733 1.00 0.00 H new ATOM 0 HA THR A 6 34.097 24.712 -17.832 1.00 0.00 H new ATOM 0 HB THR A 6 31.864 26.470 -17.014 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.611 25.505 -18.815 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.970 27.187 -19.436 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.534 27.379 -18.607 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.268 25.998 -19.697 1.00 0.00 H new ATOM 107 N ILE A 7 35.419 26.269 -16.406 1.00 0.00 N ATOM 108 CA ILE A 7 36.410 26.842 -15.459 1.00 0.00 C ATOM 109 C ILE A 7 36.928 28.101 -16.271 1.00 0.00 C ATOM 110 O ILE A 7 37.787 27.833 -17.120 1.00 0.00 O ATOM 111 CB ILE A 7 37.472 25.765 -14.938 1.00 0.00 C ATOM 112 CG1 ILE A 7 36.894 24.476 -14.214 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.489 26.400 -13.949 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.406 23.333 -15.093 1.00 0.00 C ATOM 0 H ILE A 7 35.755 26.203 -17.367 1.00 0.00 H new ATOM 0 HA ILE A 7 36.028 27.154 -14.487 1.00 0.00 H new ATOM 0 HB ILE A 7 37.927 25.436 -15.872 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.669 24.085 -13.554 1.00 0.00 H new ATOM 0 HG13 ILE A 7 36.065 24.790 -13.580 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.195 25.640 -13.615 1.00 0.00 H new ATOM 0 HG22 ILE A 7 39.030 27.203 -14.449 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.956 26.803 -13.088 1.00 0.00 H new ATOM 0 HD11 ILE A 7 36.039 22.522 -14.464 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.600 23.687 -15.736 1.00 0.00 H new ATOM 0 HD13 ILE A 7 37.229 22.971 -15.709 1.00 0.00 H new ATOM 140 N SER A 9 37.480 30.444 -19.186 1.00 0.00 N ATOM 141 CA SER A 9 37.058 30.417 -20.615 1.00 0.00 C ATOM 142 C SER A 9 37.094 28.992 -21.253 1.00 0.00 C ATOM 143 O SER A 9 36.890 28.882 -22.470 1.00 0.00 O ATOM 144 CB SER A 9 37.970 31.416 -21.354 1.00 0.00 C ATOM 145 OG SER A 9 37.587 31.504 -22.720 1.00 0.00 O ATOM 0 HA SER A 9 36.010 30.704 -20.698 1.00 0.00 H new ATOM 0 HB2 SER A 9 37.903 32.398 -20.885 1.00 0.00 H new ATOM 0 HB3 SER A 9 39.009 31.097 -21.279 1.00 0.00 H new ATOM 0 HG SER A 9 37.288 30.625 -23.033 1.00 0.00 H new ATOM 151 N TYR A 10 37.315 27.915 -20.454 1.00 0.00 N ATOM 152 CA TYR A 10 37.604 26.557 -20.970 1.00 0.00 C ATOM 153 C TYR A 10 36.477 25.613 -20.496 1.00 0.00 C ATOM 154 O TYR A 10 36.222 25.537 -19.286 1.00 0.00 O ATOM 155 CB TYR A 10 38.996 26.121 -20.418 1.00 0.00 C ATOM 156 CG TYR A 10 39.773 25.170 -21.348 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.585 23.795 -21.277 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.680 25.684 -22.271 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.292 22.951 -22.111 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.384 24.834 -23.100 1.00 0.00 C ATOM 161 CZ TYR A 10 41.191 23.470 -23.020 1.00 0.00 C ATOM 162 OH TYR A 10 41.890 22.630 -23.846 1.00 0.00 O ATOM 0 H TYR A 10 37.297 27.967 -19.435 1.00 0.00 H new ATOM 0 HA TYR A 10 37.639 26.529 -22.059 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.599 27.011 -20.241 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.856 25.634 -19.453 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.883 23.384 -20.566 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.833 26.751 -22.338 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.141 21.883 -22.052 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.088 25.238 -23.813 1.00 0.00 H new ATOM 0 HH TYR A 10 42.479 23.157 -24.426 1.00 0.00 H new ATOM 172 N THR A 11 35.829 24.894 -21.441 1.00 0.00 N ATOM 173 CA THR A 11 34.733 23.939 -21.141 1.00 0.00 C ATOM 174 C THR A 11 35.416 22.548 -21.091 1.00 0.00 C ATOM 175 O THR A 11 35.963 22.088 -22.103 1.00 0.00 O ATOM 176 CB THR A 11 33.627 24.048 -22.234 1.00 0.00 C ATOM 177 OG1 THR A 11 33.325 25.409 -22.532 1.00 0.00 O ATOM 178 CG2 THR A 11 32.280 23.399 -21.868 1.00 0.00 C ATOM 0 H THR A 11 36.050 24.958 -22.435 1.00 0.00 H new ATOM 0 HA THR A 11 34.225 24.138 -20.198 1.00 0.00 H new ATOM 0 HB THR A 11 34.063 23.513 -23.077 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.630 25.446 -23.222 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.578 23.528 -22.692 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.428 22.335 -21.680 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.879 23.873 -20.972 1.00 0.00 H new ATOM 186 N PHE A 12 35.363 21.933 -19.901 1.00 0.00 N ATOM 187 CA PHE A 12 35.971 20.594 -19.663 1.00 0.00 C ATOM 188 C PHE A 12 34.776 19.611 -19.602 1.00 0.00 C ATOM 189 O PHE A 12 33.950 19.713 -18.684 1.00 0.00 O ATOM 190 CB PHE A 12 36.817 20.576 -18.371 1.00 0.00 C ATOM 191 CG PHE A 12 38.137 21.379 -18.382 1.00 0.00 C ATOM 192 CD1 PHE A 12 38.137 22.723 -18.019 1.00 0.00 C ATOM 193 CD2 PHE A 12 39.352 20.758 -18.652 1.00 0.00 C ATOM 194 CE1 PHE A 12 39.325 23.412 -17.885 1.00 0.00 C ATOM 195 CE2 PHE A 12 40.536 21.460 -18.532 1.00 0.00 C ATOM 196 CZ PHE A 12 40.524 22.783 -18.139 1.00 0.00 C ATOM 0 H PHE A 12 34.907 22.333 -19.081 1.00 0.00 H new ATOM 0 HA PHE A 12 36.668 20.316 -20.453 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.199 20.953 -17.557 1.00 0.00 H new ATOM 0 HB3 PHE A 12 37.054 19.538 -18.137 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.200 23.230 -17.841 1.00 0.00 H new ATOM 0 HD2 PHE A 12 39.370 19.722 -18.957 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.315 24.448 -17.580 1.00 0.00 H new ATOM 0 HE2 PHE A 12 41.475 20.971 -18.747 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.453 23.324 -18.031 1.00 0.00 H new ATOM 206 N ARG A 13 34.671 18.702 -20.599 1.00 0.00 N ATOM 207 CA ARG A 13 33.464 17.842 -20.798 1.00 0.00 C ATOM 208 C ARG A 13 33.955 16.364 -20.880 1.00 0.00 C ATOM 209 O ARG A 13 34.756 16.061 -21.773 1.00 0.00 O ATOM 210 CB ARG A 13 32.579 18.199 -22.040 1.00 0.00 C ATOM 211 CG ARG A 13 32.216 19.656 -22.438 1.00 0.00 C ATOM 212 CD ARG A 13 31.321 19.752 -23.693 1.00 0.00 C ATOM 213 NE ARG A 13 31.081 21.160 -24.091 1.00 0.00 N ATOM 214 CZ ARG A 13 30.574 21.587 -25.277 1.00 0.00 C ATOM 215 NH1 ARG A 13 30.199 20.809 -26.303 1.00 0.00 N ATOM 216 NH2 ARG A 13 30.438 22.890 -25.434 1.00 0.00 N ATOM 0 H ARG A 13 35.408 18.539 -21.285 1.00 0.00 H new ATOM 0 HA ARG A 13 32.801 18.014 -19.950 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.071 17.757 -22.906 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.634 17.672 -21.907 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.707 20.136 -21.602 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.135 20.215 -22.614 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.792 19.216 -24.517 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.367 19.262 -23.498 1.00 0.00 H new ATOM 0 HE ARG A 13 31.320 21.878 -23.407 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.284 19.795 -26.232 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.829 21.231 -27.154 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.709 23.525 -24.683 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.062 23.262 -26.306 1.00 0.00 H new ATOM 230 N GLY A 14 33.466 15.481 -19.979 1.00 0.00 N ATOM 231 CA GLY A 14 33.813 14.033 -19.990 1.00 0.00 C ATOM 232 C GLY A 14 32.970 13.112 -19.023 1.00 0.00 C ATOM 233 O GLY A 14 31.866 13.573 -18.716 1.00 0.00 O ATOM 0 H GLY A 14 32.826 15.744 -19.230 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.697 13.660 -21.008 1.00 0.00 H new ATOM 0 HA3 GLY A 14 34.867 13.930 -19.731 1.00 0.00 H new ATOM 237 N PRO A 15 33.356 11.874 -18.508 1.00 0.00 N ATOM 238 CA PRO A 15 32.481 11.063 -17.603 1.00 0.00 C ATOM 239 C PRO A 15 32.688 11.341 -16.070 1.00 0.00 C ATOM 240 O PRO A 15 33.746 11.842 -15.674 1.00 0.00 O ATOM 241 CB PRO A 15 32.837 9.635 -18.052 1.00 0.00 C ATOM 242 CG PRO A 15 34.322 9.664 -18.385 1.00 0.00 C ATOM 243 CD PRO A 15 34.534 11.067 -18.955 1.00 0.00 C ATOM 0 HA PRO A 15 31.420 11.298 -17.692 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.627 8.913 -17.263 1.00 0.00 H new ATOM 0 HB3 PRO A 15 32.247 9.339 -18.920 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.935 9.494 -17.500 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.586 8.893 -19.109 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.465 11.500 -18.590 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.599 11.041 -20.043 1.00 0.00 H new ATOM 251 N GLY A 16 31.687 10.961 -15.244 1.00 0.00 N ATOM 252 CA GLY A 16 31.760 11.032 -13.767 1.00 0.00 C ATOM 253 C GLY A 16 31.328 12.419 -13.275 1.00 0.00 C ATOM 254 O GLY A 16 32.016 13.387 -13.607 1.00 0.00 O ATOM 0 H GLY A 16 30.799 10.594 -15.586 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.119 10.268 -13.328 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.777 10.823 -13.437 1.00 0.00 H new ATOM 258 N CYS A 17 30.213 12.489 -12.523 1.00 0.00 N ATOM 259 CA CYS A 17 29.622 13.776 -12.056 1.00 0.00 C ATOM 260 C CYS A 17 29.998 14.079 -10.542 1.00 0.00 C ATOM 261 O CYS A 17 29.167 13.744 -9.684 1.00 0.00 O ATOM 262 CB CYS A 17 28.117 13.811 -12.390 1.00 0.00 C ATOM 263 SG CYS A 17 27.813 13.667 -14.157 1.00 0.00 S ATOM 0 H CYS A 17 29.693 11.666 -12.219 1.00 0.00 H new ATOM 0 HA CYS A 17 30.063 14.611 -12.600 1.00 0.00 H new ATOM 0 HB2 CYS A 17 27.611 12.999 -11.868 1.00 0.00 H new ATOM 0 HB3 CYS A 17 27.686 14.743 -12.023 1.00 0.00 H new ATOM 268 N PRO A 18 31.156 14.738 -10.143 1.00 0.00 N ATOM 269 CA PRO A 18 31.405 15.185 -8.742 1.00 0.00 C ATOM 270 C PRO A 18 30.734 16.561 -8.384 1.00 0.00 C ATOM 271 O PRO A 18 30.192 17.239 -9.266 1.00 0.00 O ATOM 272 CB PRO A 18 32.953 15.164 -8.711 1.00 0.00 C ATOM 273 CG PRO A 18 33.436 15.557 -10.106 1.00 0.00 C ATOM 274 CD PRO A 18 32.344 14.993 -11.004 1.00 0.00 C ATOM 0 HA PRO A 18 30.953 14.559 -7.972 1.00 0.00 H new ATOM 0 HB2 PRO A 18 33.333 15.859 -7.962 1.00 0.00 H new ATOM 0 HB3 PRO A 18 33.319 14.173 -8.441 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.531 16.638 -10.213 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.411 15.127 -10.334 1.00 0.00 H new ATOM 0 HD2 PRO A 18 32.099 15.696 -11.800 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.677 14.072 -11.483 1.00 0.00 H new ATOM 282 N THR A 19 30.816 16.962 -7.089 1.00 0.00 N ATOM 283 CA THR A 19 30.462 18.328 -6.602 1.00 0.00 C ATOM 284 C THR A 19 31.530 19.396 -6.996 1.00 0.00 C ATOM 285 O THR A 19 32.694 19.045 -7.232 1.00 0.00 O ATOM 286 CB THR A 19 30.195 18.313 -5.061 1.00 0.00 C ATOM 287 OG1 THR A 19 30.973 17.353 -4.350 1.00 0.00 O ATOM 288 CG2 THR A 19 28.727 18.167 -4.696 1.00 0.00 C ATOM 0 H THR A 19 31.133 16.342 -6.343 1.00 0.00 H new ATOM 0 HA THR A 19 29.539 18.623 -7.102 1.00 0.00 H new ATOM 0 HB THR A 19 30.520 19.303 -4.740 1.00 0.00 H new ATOM 0 HG1 THR A 19 30.757 17.400 -3.395 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.620 18.165 -3.611 1.00 0.00 H new ATOM 0 HG22 THR A 19 28.163 19.001 -5.114 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.343 17.230 -5.100 1.00 0.00 H new ATOM 296 N VAL A 20 31.103 20.690 -7.060 1.00 0.00 N ATOM 297 CA VAL A 20 31.930 21.789 -7.644 1.00 0.00 C ATOM 298 C VAL A 20 31.917 23.092 -6.768 1.00 0.00 C ATOM 299 O VAL A 20 30.990 23.341 -5.989 1.00 0.00 O ATOM 300 CB VAL A 20 31.662 22.043 -9.197 1.00 0.00 C ATOM 301 CG1 VAL A 20 32.193 20.929 -10.128 1.00 0.00 C ATOM 302 CG2 VAL A 20 30.230 22.474 -9.620 1.00 0.00 C ATOM 0 H VAL A 20 30.194 20.997 -6.715 1.00 0.00 H new ATOM 0 HA VAL A 20 32.959 21.431 -7.610 1.00 0.00 H new ATOM 0 HB VAL A 20 32.270 22.936 -9.343 1.00 0.00 H new ATOM 0 HG11 VAL A 20 31.968 21.183 -11.164 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.272 20.834 -10.004 1.00 0.00 H new ATOM 0 HG13 VAL A 20 31.714 19.983 -9.874 1.00 0.00 H new ATOM 0 HG21 VAL A 20 30.195 22.610 -10.701 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.517 21.703 -9.329 1.00 0.00 H new ATOM 0 HG23 VAL A 20 29.972 23.412 -9.128 1.00 0.00 H new ATOM 312 N LYS A 21 32.999 23.884 -6.947 1.00 0.00 N ATOM 313 CA LYS A 21 33.349 25.072 -6.147 1.00 0.00 C ATOM 314 C LYS A 21 32.418 26.338 -6.310 1.00 0.00 C ATOM 315 O LYS A 21 31.728 26.367 -7.338 1.00 0.00 O ATOM 316 CB LYS A 21 34.853 25.417 -6.505 1.00 0.00 C ATOM 317 CG LYS A 21 35.877 25.480 -5.347 1.00 0.00 C ATOM 318 CD LYS A 21 36.353 24.120 -4.783 1.00 0.00 C ATOM 319 CE LYS A 21 37.419 24.169 -3.670 1.00 0.00 C ATOM 320 NZ LYS A 21 36.873 24.495 -2.336 1.00 0.00 N ATOM 0 H LYS A 21 33.679 23.702 -7.685 1.00 0.00 H new ATOM 0 HA LYS A 21 33.201 24.815 -5.098 1.00 0.00 H new ATOM 0 HB2 LYS A 21 35.205 24.675 -7.222 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.863 26.381 -7.013 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.751 26.033 -5.692 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.438 26.054 -4.532 1.00 0.00 H new ATOM 0 HD2 LYS A 21 35.483 23.588 -4.398 1.00 0.00 H new ATOM 0 HD3 LYS A 21 36.749 23.529 -5.609 1.00 0.00 H new ATOM 0 HE2 LYS A 21 37.923 23.204 -3.620 1.00 0.00 H new ATOM 0 HE3 LYS A 21 38.174 24.910 -3.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 37.645 24.510 -1.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 36.416 25.429 -2.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 36.174 23.776 -2.062 1.00 0.00 H new ATOM 334 N PRO A 22 32.413 27.431 -5.442 1.00 0.00 N ATOM 335 CA PRO A 22 31.710 28.714 -5.729 1.00 0.00 C ATOM 336 C PRO A 22 32.422 29.458 -6.904 1.00 0.00 C ATOM 337 O PRO A 22 33.516 30.009 -6.725 1.00 0.00 O ATOM 338 CB PRO A 22 31.740 29.470 -4.382 1.00 0.00 C ATOM 339 CG PRO A 22 32.092 28.420 -3.335 1.00 0.00 C ATOM 340 CD PRO A 22 33.010 27.464 -4.083 1.00 0.00 C ATOM 0 HA PRO A 22 30.681 28.600 -6.069 1.00 0.00 H new ATOM 0 HB2 PRO A 22 32.478 30.272 -4.398 1.00 0.00 H new ATOM 0 HB3 PRO A 22 30.775 29.930 -4.168 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.591 28.864 -2.474 1.00 0.00 H new ATOM 0 HG3 PRO A 22 31.203 27.912 -2.961 1.00 0.00 H new ATOM 0 HD2 PRO A 22 34.039 27.823 -4.102 1.00 0.00 H new ATOM 0 HD3 PRO A 22 33.025 26.476 -3.624 1.00 0.00 H new ATOM 358 N VAL A 24 32.706 27.487 -10.342 1.00 0.00 N ATOM 359 CA VAL A 24 32.559 26.334 -11.294 1.00 0.00 C ATOM 360 C VAL A 24 31.108 25.769 -11.065 1.00 0.00 C ATOM 361 O VAL A 24 30.731 25.491 -9.920 1.00 0.00 O ATOM 362 CB VAL A 24 33.684 25.230 -11.109 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.612 24.048 -12.135 1.00 0.00 C ATOM 364 CG2 VAL A 24 35.165 25.727 -11.100 1.00 0.00 C ATOM 0 HA VAL A 24 32.692 26.664 -12.324 1.00 0.00 H new ATOM 0 HB VAL A 24 33.431 24.890 -10.105 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.418 23.342 -11.934 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.652 23.540 -12.038 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.716 24.438 -13.147 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.833 24.876 -10.967 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.389 26.220 -12.046 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.307 26.432 -10.281 1.00 0.00 H new ATOM 374 N THR A 25 30.345 25.608 -12.168 1.00 0.00 N ATOM 375 CA THR A 25 28.951 25.095 -12.148 1.00 0.00 C ATOM 376 C THR A 25 28.776 24.136 -13.335 1.00 0.00 C ATOM 377 O THR A 25 28.683 24.506 -14.508 1.00 0.00 O ATOM 378 CB THR A 25 27.828 26.145 -12.019 1.00 0.00 C ATOM 379 OG1 THR A 25 26.567 25.487 -11.992 1.00 0.00 O ATOM 380 CG2 THR A 25 27.708 27.324 -13.015 1.00 0.00 C ATOM 0 H THR A 25 30.678 25.831 -13.106 1.00 0.00 H new ATOM 0 HA THR A 25 28.822 24.558 -11.208 1.00 0.00 H new ATOM 0 HB THR A 25 28.135 26.641 -11.098 1.00 0.00 H new ATOM 0 HG1 THR A 25 25.852 26.152 -11.908 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.852 27.943 -12.745 1.00 0.00 H new ATOM 0 HG22 THR A 25 28.616 27.925 -12.978 1.00 0.00 H new ATOM 0 HG23 THR A 25 27.571 26.935 -14.024 1.00 0.00 H new ATOM 388 N ILE A 26 28.685 22.898 -12.881 1.00 0.00 N ATOM 389 CA ILE A 26 28.626 21.648 -13.676 1.00 0.00 C ATOM 390 C ILE A 26 27.278 21.462 -14.464 1.00 0.00 C ATOM 391 O ILE A 26 26.270 22.099 -14.132 1.00 0.00 O ATOM 392 CB ILE A 26 29.028 20.510 -12.623 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.693 19.246 -13.286 1.00 0.00 C ATOM 394 CG2 ILE A 26 27.888 20.032 -11.631 1.00 0.00 C ATOM 395 CD1 ILE A 26 30.797 18.585 -12.424 1.00 0.00 C ATOM 0 H ILE A 26 28.647 22.709 -11.879 1.00 0.00 H new ATOM 0 HA ILE A 26 29.316 21.631 -14.520 1.00 0.00 H new ATOM 0 HB ILE A 26 29.763 21.038 -12.016 1.00 0.00 H new ATOM 0 HG12 ILE A 26 28.918 18.508 -13.493 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.121 19.536 -14.246 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.282 19.261 -10.969 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.543 20.879 -11.038 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.054 19.627 -12.204 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.203 17.722 -12.952 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.594 19.305 -12.238 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.372 18.261 -11.474 1.00 0.00 H new ATOM 407 N ARG A 27 27.294 20.556 -15.465 1.00 0.00 N ATOM 408 CA ARG A 27 26.078 20.048 -16.141 1.00 0.00 C ATOM 409 C ARG A 27 26.413 18.562 -16.337 1.00 0.00 C ATOM 410 O ARG A 27 27.246 18.167 -17.151 1.00 0.00 O ATOM 411 CB ARG A 27 25.759 20.778 -17.451 1.00 0.00 C ATOM 412 CG ARG A 27 24.518 20.376 -18.252 1.00 0.00 C ATOM 413 CD ARG A 27 24.242 21.238 -19.489 1.00 0.00 C ATOM 414 NE ARG A 27 23.013 20.760 -20.172 1.00 0.00 N ATOM 415 CZ ARG A 27 22.320 21.419 -21.136 1.00 0.00 C ATOM 416 NH1 ARG A 27 22.621 22.623 -21.645 1.00 0.00 N ATOM 417 NH2 ARG A 27 21.248 20.818 -21.617 1.00 0.00 N ATOM 0 H ARG A 27 28.157 20.153 -15.830 1.00 0.00 H new ATOM 0 HA ARG A 27 25.167 20.211 -15.565 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.670 21.840 -17.221 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.622 20.665 -18.107 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.627 19.338 -18.567 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.649 20.420 -17.595 1.00 0.00 H new ATOM 0 HD2 ARG A 27 24.124 22.282 -19.197 1.00 0.00 H new ATOM 0 HD3 ARG A 27 25.090 21.192 -20.172 1.00 0.00 H new ATOM 0 HE ARG A 27 22.655 19.848 -19.889 1.00 0.00 H new ATOM 0 HH11 ARG A 27 23.439 23.130 -21.307 1.00 0.00 H new ATOM 0 HH12 ARG A 27 22.032 23.032 -22.370 1.00 0.00 H new ATOM 0 HH21 ARG A 27 20.975 19.901 -21.263 1.00 0.00 H new ATOM 0 HH22 ARG A 27 20.692 21.270 -22.343 1.00 0.00 H new ATOM 431 N CYS A 28 25.664 17.791 -15.575 1.00 0.00 N ATOM 432 CA CYS A 28 25.644 16.314 -15.673 1.00 0.00 C ATOM 433 C CYS A 28 24.444 15.955 -16.574 1.00 0.00 C ATOM 434 O CYS A 28 23.290 16.218 -16.212 1.00 0.00 O ATOM 435 CB CYS A 28 25.557 15.682 -14.283 1.00 0.00 C ATOM 436 SG CYS A 28 25.855 13.920 -14.416 1.00 0.00 S ATOM 0 H CYS A 28 25.039 18.159 -14.857 1.00 0.00 H new ATOM 0 HA CYS A 28 26.562 15.921 -16.110 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.290 16.137 -13.617 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.574 15.865 -13.848 1.00 0.00 H new ATOM 441 N GLU A 29 24.760 15.420 -17.772 1.00 0.00 N ATOM 442 CA GLU A 29 23.784 15.234 -18.885 1.00 0.00 C ATOM 443 C GLU A 29 22.964 13.951 -18.663 1.00 0.00 C ATOM 444 O GLU A 29 21.716 14.034 -18.660 1.00 0.00 O ATOM 445 CB GLU A 29 24.485 15.184 -20.279 1.00 0.00 C ATOM 446 CG GLU A 29 25.052 16.501 -20.868 1.00 0.00 C ATOM 447 CD GLU A 29 24.005 17.445 -21.462 1.00 0.00 C ATOM 448 OE1 GLU A 29 23.102 17.890 -20.720 1.00 0.00 O ATOM 449 OE2 GLU A 29 24.084 17.744 -22.673 1.00 0.00 O ATOM 450 OXT GLU A 29 23.561 12.865 -18.493 1.00 0.00 O ATOM 0 H GLU A 29 25.701 15.101 -18.003 1.00 0.00 H new ATOM 0 HA GLU A 29 23.119 16.098 -18.882 1.00 0.00 H new ATOM 0 HB2 GLU A 29 25.306 14.470 -20.212 1.00 0.00 H new ATOM 0 HB3 GLU A 29 23.770 14.781 -20.996 1.00 0.00 H new ATOM 0 HG2 GLU A 29 25.593 17.030 -20.083 1.00 0.00 H new ATOM 0 HG3 GLU A 29 25.777 16.253 -21.643 1.00 0.00 H new