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 24:sc= 0.277 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 37:sc= 0.0546 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= 0.017 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 39:sc= 0.394 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.535 9.160 -17.642 1.00 0.00 N ATOM 2 CA SER A 1 25.717 10.494 -17.044 1.00 0.00 C ATOM 3 C SER A 1 27.158 10.988 -17.288 1.00 0.00 C ATOM 4 O SER A 1 28.113 10.266 -16.974 1.00 0.00 O ATOM 5 CB SER A 1 25.407 10.430 -15.543 1.00 0.00 C ATOM 6 OG SER A 1 26.292 9.541 -14.870 1.00 0.00 O ATOM 0 H1 SER A 1 24.562 8.834 -17.474 1.00 0.00 H new ATOM 0 H2 SER A 1 25.711 9.212 -18.666 1.00 0.00 H new ATOM 0 H3 SER A 1 26.204 8.491 -17.209 1.00 0.00 H new ATOM 0 HA SER A 1 25.031 11.201 -17.511 1.00 0.00 H new ATOM 0 HB2 SER A 1 25.490 11.427 -15.109 1.00 0.00 H new ATOM 0 HB3 SER A 1 24.378 10.103 -15.396 1.00 0.00 H new ATOM 0 HG SER A 1 27.123 9.457 -15.382 1.00 0.00 H new ATOM 14 N LYS A 2 27.290 12.217 -17.833 1.00 0.00 N ATOM 15 CA LYS A 2 28.603 12.868 -18.139 1.00 0.00 C ATOM 16 C LYS A 2 28.575 14.363 -17.698 1.00 0.00 C ATOM 17 O LYS A 2 27.553 15.035 -17.889 1.00 0.00 O ATOM 18 CB LYS A 2 29.064 12.652 -19.615 1.00 0.00 C ATOM 19 CG LYS A 2 28.245 13.225 -20.815 1.00 0.00 C ATOM 20 CD LYS A 2 28.809 12.966 -22.237 1.00 0.00 C ATOM 21 CE LYS A 2 29.942 13.883 -22.764 1.00 0.00 C ATOM 22 NZ LYS A 2 29.481 15.224 -23.180 1.00 0.00 N ATOM 0 H LYS A 2 26.488 12.798 -18.078 1.00 0.00 H new ATOM 0 HA LYS A 2 29.374 12.372 -17.550 1.00 0.00 H new ATOM 0 HB2 LYS A 2 30.072 13.059 -19.695 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.142 11.576 -19.769 1.00 0.00 H new ATOM 0 HG2 LYS A 2 27.239 12.809 -20.768 1.00 0.00 H new ATOM 0 HG3 LYS A 2 28.151 14.302 -20.678 1.00 0.00 H new ATOM 0 HD2 LYS A 2 29.173 11.939 -22.267 1.00 0.00 H new ATOM 0 HD3 LYS A 2 27.978 13.030 -22.939 1.00 0.00 H new ATOM 0 HE2 LYS A 2 30.698 13.994 -21.986 1.00 0.00 H new ATOM 0 HE3 LYS A 2 30.426 13.397 -23.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 30.292 15.780 -23.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 28.781 15.129 -23.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 29.045 15.708 -22.369 1.00 0.00 H new ATOM 36 N TYR A 3 29.704 14.858 -17.139 1.00 0.00 N ATOM 37 CA TYR A 3 29.840 16.260 -16.666 1.00 0.00 C ATOM 38 C TYR A 3 30.309 17.205 -17.804 1.00 0.00 C ATOM 39 O TYR A 3 31.161 16.812 -18.607 1.00 0.00 O ATOM 40 CB TYR A 3 30.772 16.370 -15.427 1.00 0.00 C ATOM 41 CG TYR A 3 32.281 16.045 -15.561 1.00 0.00 C ATOM 42 CD1 TYR A 3 32.737 14.746 -15.401 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.199 17.053 -15.840 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.088 14.468 -15.485 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.545 16.766 -15.936 1.00 0.00 C ATOM 46 CZ TYR A 3 34.991 15.475 -15.753 1.00 0.00 C ATOM 47 OH TYR A 3 36.329 15.192 -15.841 1.00 0.00 O ATOM 0 H TYR A 3 30.546 14.299 -17.002 1.00 0.00 H new ATOM 0 HA TYR A 3 28.847 16.583 -16.354 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.692 17.390 -15.051 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.366 15.714 -14.657 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.034 13.948 -15.210 1.00 0.00 H new ATOM 0 HD2 TYR A 3 32.855 18.067 -15.982 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.438 13.457 -15.340 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.250 17.554 -16.155 1.00 0.00 H new ATOM 0 HH TYR A 3 36.825 16.014 -16.036 1.00 0.00 H new ATOM 57 N GLU A 4 29.789 18.448 -17.794 1.00 0.00 N ATOM 58 CA GLU A 4 30.316 19.577 -18.608 1.00 0.00 C ATOM 59 C GLU A 4 30.537 20.642 -17.495 1.00 0.00 C ATOM 60 O GLU A 4 29.560 21.283 -17.096 1.00 0.00 O ATOM 61 CB GLU A 4 29.373 19.842 -19.832 1.00 0.00 C ATOM 62 CG GLU A 4 29.260 21.260 -20.446 1.00 0.00 C ATOM 63 CD GLU A 4 28.251 21.344 -21.590 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.046 21.109 -21.353 1.00 0.00 O ATOM 65 OE2 GLU A 4 28.655 21.660 -22.729 1.00 0.00 O ATOM 0 H GLU A 4 28.986 18.705 -17.220 1.00 0.00 H new ATOM 0 HA GLU A 4 31.249 19.468 -19.160 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.686 19.170 -20.631 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.369 19.539 -19.536 1.00 0.00 H new ATOM 0 HG2 GLU A 4 28.973 21.965 -19.665 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.239 21.570 -20.811 1.00 0.00 H new ATOM 72 N TYR A 5 31.791 20.761 -16.980 1.00 0.00 N ATOM 73 CA TYR A 5 32.157 21.707 -15.895 1.00 0.00 C ATOM 74 C TYR A 5 33.129 22.703 -16.520 1.00 0.00 C ATOM 75 O TYR A 5 34.162 22.320 -17.084 1.00 0.00 O ATOM 76 CB TYR A 5 32.688 21.017 -14.591 1.00 0.00 C ATOM 77 CG TYR A 5 34.163 20.595 -14.284 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.045 20.138 -15.257 1.00 0.00 C ATOM 79 CD2 TYR A 5 34.651 20.748 -12.985 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.380 19.924 -14.958 1.00 0.00 C ATOM 81 CE2 TYR A 5 35.989 20.565 -12.699 1.00 0.00 C ATOM 82 CZ TYR A 5 36.853 20.146 -13.684 1.00 0.00 C ATOM 83 OH TYR A 5 38.184 19.981 -13.407 1.00 0.00 O ATOM 0 H TYR A 5 32.577 20.201 -17.308 1.00 0.00 H new ATOM 0 HA TYR A 5 31.272 22.222 -15.521 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.401 21.680 -13.775 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.098 20.107 -14.484 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.685 19.948 -16.257 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.970 21.014 -12.190 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.054 19.581 -15.729 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.358 20.751 -11.701 1.00 0.00 H new ATOM 0 HH TYR A 5 38.348 20.179 -12.461 1.00 0.00 H new ATOM 93 N THR A 6 32.717 23.969 -16.421 1.00 0.00 N ATOM 94 CA THR A 6 33.351 25.090 -17.143 1.00 0.00 C ATOM 95 C THR A 6 34.120 25.924 -16.084 1.00 0.00 C ATOM 96 O THR A 6 33.590 26.219 -15.003 1.00 0.00 O ATOM 97 CB THR A 6 32.242 25.885 -17.894 1.00 0.00 C ATOM 98 OG1 THR A 6 31.292 25.019 -18.513 1.00 0.00 O ATOM 99 CG2 THR A 6 32.783 26.747 -19.033 1.00 0.00 C ATOM 0 H THR A 6 31.931 24.253 -15.837 1.00 0.00 H new ATOM 0 HA THR A 6 34.064 24.772 -17.904 1.00 0.00 H new ATOM 0 HB THR A 6 31.795 26.503 -17.115 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.612 25.555 -18.972 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.959 27.274 -19.514 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.494 27.471 -18.635 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.283 26.112 -19.764 1.00 0.00 H new ATOM 107 N ILE A 7 35.358 26.309 -16.445 1.00 0.00 N ATOM 108 CA ILE A 7 36.334 26.878 -15.482 1.00 0.00 C ATOM 109 C ILE A 7 36.845 28.153 -16.274 1.00 0.00 C ATOM 110 O ILE A 7 37.713 27.903 -17.121 1.00 0.00 O ATOM 111 CB ILE A 7 37.394 25.797 -14.969 1.00 0.00 C ATOM 112 CG1 ILE A 7 36.810 24.512 -14.244 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.418 26.423 -13.983 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.332 23.368 -15.125 1.00 0.00 C ATOM 0 H ILE A 7 35.712 26.238 -17.399 1.00 0.00 H new ATOM 0 HA ILE A 7 35.948 27.179 -14.508 1.00 0.00 H new ATOM 0 HB ILE A 7 37.846 25.470 -15.905 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.579 24.124 -13.576 1.00 0.00 H new ATOM 0 HG13 ILE A 7 35.974 24.828 -13.620 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.122 25.658 -13.656 1.00 0.00 H new ATOM 0 HG22 ILE A 7 38.960 27.226 -14.483 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.891 26.825 -13.118 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.959 22.558 -14.499 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.532 23.720 -15.777 1.00 0.00 H new ATOM 0 HD13 ILE A 7 37.161 23.005 -15.732 1.00 0.00 H new ATOM 140 N SER A 9 37.364 30.536 -19.164 1.00 0.00 N ATOM 141 CA SER A 9 36.936 30.520 -20.592 1.00 0.00 C ATOM 142 C SER A 9 36.979 29.101 -21.245 1.00 0.00 C ATOM 143 O SER A 9 36.765 28.998 -22.462 1.00 0.00 O ATOM 144 CB SER A 9 37.835 31.524 -21.339 1.00 0.00 C ATOM 145 OG SER A 9 37.631 32.846 -20.856 1.00 0.00 O ATOM 0 HA SER A 9 35.886 30.807 -20.656 1.00 0.00 H new ATOM 0 HB2 SER A 9 38.881 31.244 -21.214 1.00 0.00 H new ATOM 0 HB3 SER A 9 37.620 31.486 -22.407 1.00 0.00 H new ATOM 0 HG SER A 9 37.476 32.821 -19.889 1.00 0.00 H new ATOM 151 N TYR A 10 37.214 28.020 -20.457 1.00 0.00 N ATOM 152 CA TYR A 10 37.513 26.668 -20.985 1.00 0.00 C ATOM 153 C TYR A 10 36.404 25.703 -20.508 1.00 0.00 C ATOM 154 O TYR A 10 36.147 25.631 -19.298 1.00 0.00 O ATOM 155 CB TYR A 10 38.914 26.252 -20.442 1.00 0.00 C ATOM 156 CG TYR A 10 39.699 25.313 -21.377 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.541 23.935 -21.296 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.587 25.840 -22.312 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.254 23.101 -22.134 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.298 24.999 -23.145 1.00 0.00 C ATOM 161 CZ TYR A 10 41.132 23.632 -23.056 1.00 0.00 C ATOM 162 OH TYR A 10 41.839 22.802 -23.886 1.00 0.00 O ATOM 0 H TYR A 10 37.201 28.064 -19.438 1.00 0.00 H new ATOM 0 HA TYR A 10 37.535 26.645 -22.075 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.505 27.151 -20.268 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.787 25.762 -19.477 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.857 23.514 -20.574 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.720 26.909 -22.386 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.124 22.031 -22.068 1.00 0.00 H new ATOM 0 HE2 TYR A 10 41.986 25.412 -23.868 1.00 0.00 H new ATOM 0 HH TYR A 10 42.411 23.338 -24.475 1.00 0.00 H new ATOM 172 N THR A 11 35.776 24.960 -21.447 1.00 0.00 N ATOM 173 CA THR A 11 34.685 24.001 -21.145 1.00 0.00 C ATOM 174 C THR A 11 35.387 22.620 -21.070 1.00 0.00 C ATOM 175 O THR A 11 35.900 22.128 -22.084 1.00 0.00 O ATOM 176 CB THR A 11 33.587 24.090 -22.250 1.00 0.00 C ATOM 177 OG1 THR A 11 33.298 25.444 -22.592 1.00 0.00 O ATOM 178 CG2 THR A 11 32.226 23.464 -21.886 1.00 0.00 C ATOM 0 H THR A 11 36.011 25.007 -22.438 1.00 0.00 H new ATOM 0 HA THR A 11 34.161 24.203 -20.211 1.00 0.00 H new ATOM 0 HB THR A 11 34.031 23.524 -23.069 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.608 25.466 -23.288 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.537 23.580 -22.722 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.359 22.404 -21.670 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.819 23.965 -21.008 1.00 0.00 H new ATOM 186 N PHE A 12 35.411 22.058 -19.852 1.00 0.00 N ATOM 187 CA PHE A 12 36.040 20.729 -19.585 1.00 0.00 C ATOM 188 C PHE A 12 34.862 19.733 -19.469 1.00 0.00 C ATOM 189 O PHE A 12 34.008 19.919 -18.593 1.00 0.00 O ATOM 190 CB PHE A 12 36.890 20.752 -18.297 1.00 0.00 C ATOM 191 CG PHE A 12 38.208 21.557 -18.343 1.00 0.00 C ATOM 192 CD1 PHE A 12 38.213 22.905 -18.000 1.00 0.00 C ATOM 193 CD2 PHE A 12 39.417 20.933 -18.631 1.00 0.00 C ATOM 194 CE1 PHE A 12 39.402 23.597 -17.900 1.00 0.00 C ATOM 195 CE2 PHE A 12 40.603 21.637 -18.545 1.00 0.00 C ATOM 196 CZ PHE A 12 40.596 22.965 -18.170 1.00 0.00 C ATOM 0 H PHE A 12 35.004 22.495 -19.025 1.00 0.00 H new ATOM 0 HA PHE A 12 36.728 20.445 -20.381 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.275 21.154 -17.492 1.00 0.00 H new ATOM 0 HB3 PHE A 12 37.130 19.723 -18.031 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.279 23.413 -17.811 1.00 0.00 H new ATOM 0 HD2 PHE A 12 39.429 19.893 -18.923 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.397 24.637 -17.609 1.00 0.00 H new ATOM 0 HE2 PHE A 12 41.538 21.146 -18.772 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.526 23.508 -18.088 1.00 0.00 H new ATOM 206 N ARG A 13 34.803 18.699 -20.341 1.00 0.00 N ATOM 207 CA ARG A 13 33.583 17.841 -20.477 1.00 0.00 C ATOM 208 C ARG A 13 34.038 16.361 -20.603 1.00 0.00 C ATOM 209 O ARG A 13 34.807 16.056 -21.522 1.00 0.00 O ATOM 210 CB ARG A 13 32.642 18.235 -21.664 1.00 0.00 C ATOM 211 CG ARG A 13 32.302 19.720 -21.959 1.00 0.00 C ATOM 212 CD ARG A 13 31.311 20.009 -23.107 1.00 0.00 C ATOM 213 NE ARG A 13 31.879 19.804 -24.475 1.00 0.00 N ATOM 214 CZ ARG A 13 32.475 20.741 -25.260 1.00 0.00 C ATOM 215 NH1 ARG A 13 32.657 22.031 -24.948 1.00 0.00 N ATOM 216 NH2 ARG A 13 32.913 20.343 -26.440 1.00 0.00 N ATOM 0 H ARG A 13 35.571 18.434 -20.958 1.00 0.00 H new ATOM 0 HA ARG A 13 32.978 17.994 -19.583 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.084 17.823 -22.571 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.696 17.717 -21.506 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.898 20.160 -21.047 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.234 20.241 -22.179 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.438 19.367 -22.988 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.963 21.038 -23.021 1.00 0.00 H new ATOM 0 HE ARG A 13 31.812 18.862 -24.860 1.00 0.00 H new ATOM 0 HH11 ARG A 13 32.335 22.389 -24.049 1.00 0.00 H new ATOM 0 HH12 ARG A 13 33.118 22.656 -25.610 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.797 19.371 -26.726 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.367 21.008 -27.066 1.00 0.00 H new ATOM 230 N GLY A 14 33.554 15.479 -19.698 1.00 0.00 N ATOM 231 CA GLY A 14 33.931 14.040 -19.677 1.00 0.00 C ATOM 232 C GLY A 14 33.062 13.095 -18.754 1.00 0.00 C ATOM 233 O GLY A 14 32.184 13.668 -18.096 1.00 0.00 O ATOM 0 H GLY A 14 32.895 15.739 -18.964 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.881 13.660 -20.697 1.00 0.00 H new ATOM 0 HA3 GLY A 14 34.971 13.965 -19.359 1.00 0.00 H new ATOM 237 N PRO A 15 33.205 11.713 -18.629 1.00 0.00 N ATOM 238 CA PRO A 15 32.280 10.878 -17.805 1.00 0.00 C ATOM 239 C PRO A 15 32.602 10.896 -16.270 1.00 0.00 C ATOM 240 O PRO A 15 33.720 11.240 -15.870 1.00 0.00 O ATOM 241 CB PRO A 15 32.386 9.498 -18.483 1.00 0.00 C ATOM 242 CG PRO A 15 33.811 9.409 -19.003 1.00 0.00 C ATOM 243 CD PRO A 15 34.119 10.844 -19.428 1.00 0.00 C ATOM 0 HA PRO A 15 31.256 11.251 -17.790 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.176 8.696 -17.775 1.00 0.00 H new ATOM 0 HB3 PRO A 15 31.665 9.403 -19.295 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.499 9.061 -18.233 1.00 0.00 H new ATOM 0 HG3 PRO A 15 33.891 8.715 -19.840 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.162 11.093 -19.235 1.00 0.00 H new ATOM 0 HD3 PRO A 15 33.951 10.979 -20.497 1.00 0.00 H new ATOM 251 N GLY A 16 31.590 10.523 -15.453 1.00 0.00 N ATOM 252 CA GLY A 16 31.684 10.465 -13.970 1.00 0.00 C ATOM 253 C GLY A 16 31.502 11.859 -13.347 1.00 0.00 C ATOM 254 O GLY A 16 32.490 12.598 -13.314 1.00 0.00 O ATOM 0 H GLY A 16 30.673 10.250 -15.806 1.00 0.00 H new ATOM 0 HA2 GLY A 16 30.924 9.788 -13.581 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.652 10.058 -13.680 1.00 0.00 H new ATOM 258 N CYS A 17 30.272 12.193 -12.898 1.00 0.00 N ATOM 259 CA CYS A 17 29.891 13.584 -12.530 1.00 0.00 C ATOM 260 C CYS A 17 29.862 13.858 -10.970 1.00 0.00 C ATOM 261 O CYS A 17 28.796 13.602 -10.394 1.00 0.00 O ATOM 262 CB CYS A 17 28.650 13.971 -13.339 1.00 0.00 C ATOM 263 SG CYS A 17 27.084 13.413 -12.671 1.00 0.00 S ATOM 0 H CYS A 17 29.518 11.516 -12.780 1.00 0.00 H new ATOM 0 HA CYS A 17 30.677 14.282 -12.817 1.00 0.00 H new ATOM 0 HB2 CYS A 17 28.620 15.057 -13.427 1.00 0.00 H new ATOM 0 HB3 CYS A 17 28.757 13.572 -14.348 1.00 0.00 H new ATOM 268 N PRO A 18 30.921 14.408 -10.250 1.00 0.00 N ATOM 269 CA PRO A 18 30.825 14.794 -8.809 1.00 0.00 C ATOM 270 C PRO A 18 30.252 16.243 -8.570 1.00 0.00 C ATOM 271 O PRO A 18 29.964 16.970 -9.529 1.00 0.00 O ATOM 272 CB PRO A 18 32.290 14.538 -8.367 1.00 0.00 C ATOM 273 CG PRO A 18 33.185 14.917 -9.544 1.00 0.00 C ATOM 274 CD PRO A 18 32.322 14.552 -10.743 1.00 0.00 C ATOM 0 HA PRO A 18 30.100 14.236 -8.216 1.00 0.00 H new ATOM 0 HB2 PRO A 18 32.537 15.133 -7.488 1.00 0.00 H new ATOM 0 HB3 PRO A 18 32.433 13.492 -8.095 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.440 15.977 -9.535 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.124 14.363 -9.535 1.00 0.00 H new ATOM 0 HD2 PRO A 18 32.383 15.324 -11.510 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.667 13.623 -11.197 1.00 0.00 H new ATOM 282 N THR A 19 30.131 16.648 -7.279 1.00 0.00 N ATOM 283 CA THR A 19 29.829 18.045 -6.827 1.00 0.00 C ATOM 284 C THR A 19 30.912 19.095 -7.248 1.00 0.00 C ATOM 285 O THR A 19 32.044 18.704 -7.564 1.00 0.00 O ATOM 286 CB THR A 19 29.631 18.054 -5.270 1.00 0.00 C ATOM 287 OG1 THR A 19 30.568 17.227 -4.585 1.00 0.00 O ATOM 288 CG2 THR A 19 28.222 17.746 -4.787 1.00 0.00 C ATOM 0 H THR A 19 30.242 16.001 -6.499 1.00 0.00 H new ATOM 0 HA THR A 19 28.912 18.351 -7.331 1.00 0.00 H new ATOM 0 HB THR A 19 29.820 19.097 -5.014 1.00 0.00 H new ATOM 0 HG1 THR A 19 30.400 17.272 -3.621 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.196 17.778 -3.698 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.530 18.486 -5.189 1.00 0.00 H new ATOM 0 HG23 THR A 19 27.929 16.753 -5.128 1.00 0.00 H new ATOM 296 N VAL A 20 30.551 20.411 -7.222 1.00 0.00 N ATOM 297 CA VAL A 20 31.494 21.521 -7.563 1.00 0.00 C ATOM 298 C VAL A 20 31.405 22.714 -6.539 1.00 0.00 C ATOM 299 O VAL A 20 30.363 22.939 -5.912 1.00 0.00 O ATOM 300 CB VAL A 20 31.445 21.985 -9.085 1.00 0.00 C ATOM 301 CG1 VAL A 20 32.039 20.969 -10.086 1.00 0.00 C ATOM 302 CG2 VAL A 20 30.102 22.560 -9.620 1.00 0.00 C ATOM 0 H VAL A 20 29.616 20.729 -6.969 1.00 0.00 H new ATOM 0 HA VAL A 20 32.491 21.094 -7.455 1.00 0.00 H new ATOM 0 HB VAL A 20 32.111 22.846 -9.032 1.00 0.00 H new ATOM 0 HG11 VAL A 20 31.963 21.368 -11.097 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.087 20.790 -9.844 1.00 0.00 H new ATOM 0 HG13 VAL A 20 31.487 20.031 -10.024 1.00 0.00 H new ATOM 0 HG21 VAL A 20 30.216 22.834 -10.669 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.320 21.807 -9.524 1.00 0.00 H new ATOM 0 HG23 VAL A 20 29.828 23.443 -9.042 1.00 0.00 H new ATOM 312 N LYS A 21 32.526 23.463 -6.433 1.00 0.00 N ATOM 313 CA LYS A 21 32.734 24.584 -5.491 1.00 0.00 C ATOM 314 C LYS A 21 31.994 25.959 -5.844 1.00 0.00 C ATOM 315 O LYS A 21 31.226 25.899 -6.814 1.00 0.00 O ATOM 316 CB LYS A 21 34.282 24.601 -5.352 1.00 0.00 C ATOM 317 CG LYS A 21 35.162 25.262 -6.466 1.00 0.00 C ATOM 318 CD LYS A 21 36.638 24.954 -6.252 1.00 0.00 C ATOM 319 CE LYS A 21 37.581 25.593 -7.276 1.00 0.00 C ATOM 320 NZ LYS A 21 38.968 25.218 -6.966 1.00 0.00 N ATOM 0 H LYS A 21 33.341 23.296 -7.024 1.00 0.00 H new ATOM 0 HA LYS A 21 32.242 24.444 -4.529 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.517 25.102 -4.413 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.610 23.566 -5.252 1.00 0.00 H new ATOM 0 HG2 LYS A 21 34.849 24.898 -7.445 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.008 26.341 -6.463 1.00 0.00 H new ATOM 0 HD2 LYS A 21 36.924 25.290 -5.255 1.00 0.00 H new ATOM 0 HD3 LYS A 21 36.777 23.873 -6.276 1.00 0.00 H new ATOM 0 HE2 LYS A 21 37.320 25.263 -8.282 1.00 0.00 H new ATOM 0 HE3 LYS A 21 37.474 26.678 -7.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 39.609 25.652 -7.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 39.213 25.553 -6.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 39.065 24.183 -7.005 1.00 0.00 H new ATOM 334 N PRO A 22 32.162 27.187 -5.193 1.00 0.00 N ATOM 335 CA PRO A 22 31.530 28.448 -5.669 1.00 0.00 C ATOM 336 C PRO A 22 32.381 29.101 -6.803 1.00 0.00 C ATOM 337 O PRO A 22 33.567 29.360 -6.567 1.00 0.00 O ATOM 338 CB PRO A 22 31.438 29.276 -4.376 1.00 0.00 C ATOM 339 CG PRO A 22 32.550 28.806 -3.432 1.00 0.00 C ATOM 340 CD PRO A 22 32.929 27.414 -3.931 1.00 0.00 C ATOM 0 HA PRO A 22 30.552 28.330 -6.135 1.00 0.00 H new ATOM 0 HB2 PRO A 22 31.548 30.338 -4.595 1.00 0.00 H new ATOM 0 HB3 PRO A 22 30.462 29.146 -3.909 1.00 0.00 H new ATOM 0 HG2 PRO A 22 33.405 29.482 -3.461 1.00 0.00 H new ATOM 0 HG3 PRO A 22 32.204 28.774 -2.399 1.00 0.00 H new ATOM 0 HD2 PRO A 22 34.002 27.347 -4.113 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.683 26.656 -3.187 1.00 0.00 H new ATOM 358 N VAL A 24 32.719 27.471 -10.257 1.00 0.00 N ATOM 359 CA VAL A 24 32.531 26.356 -11.242 1.00 0.00 C ATOM 360 C VAL A 24 31.074 25.812 -11.000 1.00 0.00 C ATOM 361 O VAL A 24 30.697 25.553 -9.849 1.00 0.00 O ATOM 362 CB VAL A 24 33.644 25.234 -11.110 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.541 24.095 -12.178 1.00 0.00 C ATOM 364 CG2 VAL A 24 35.134 25.706 -11.096 1.00 0.00 C ATOM 0 HA VAL A 24 32.644 26.711 -12.266 1.00 0.00 H new ATOM 0 HB VAL A 24 33.400 24.864 -10.114 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.339 23.371 -12.015 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.575 23.598 -12.087 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.637 24.522 -13.176 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.789 24.840 -11.001 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.358 26.231 -12.025 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.295 26.377 -10.252 1.00 0.00 H new ATOM 374 N THR A 25 30.305 25.644 -12.094 1.00 0.00 N ATOM 375 CA THR A 25 28.903 25.207 -12.064 1.00 0.00 C ATOM 376 C THR A 25 28.811 24.181 -13.229 1.00 0.00 C ATOM 377 O THR A 25 28.766 24.512 -14.421 1.00 0.00 O ATOM 378 CB THR A 25 27.899 26.365 -12.261 1.00 0.00 C ATOM 379 OG1 THR A 25 28.237 27.132 -13.410 1.00 0.00 O ATOM 380 CG2 THR A 25 27.662 27.320 -11.074 1.00 0.00 C ATOM 0 H THR A 25 30.651 25.812 -13.039 1.00 0.00 H new ATOM 0 HA THR A 25 28.637 24.788 -11.093 1.00 0.00 H new ATOM 0 HB THR A 25 26.952 25.837 -12.376 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.542 26.534 -14.124 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.935 28.080 -11.358 1.00 0.00 H new ATOM 0 HG22 THR A 25 27.282 26.755 -10.223 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.601 27.801 -10.800 1.00 0.00 H new ATOM 388 N ILE A 26 28.722 22.928 -12.789 1.00 0.00 N ATOM 389 CA ILE A 26 28.649 21.691 -13.604 1.00 0.00 C ATOM 390 C ILE A 26 27.285 21.520 -14.367 1.00 0.00 C ATOM 391 O ILE A 26 26.282 22.145 -13.999 1.00 0.00 O ATOM 392 CB ILE A 26 29.046 20.522 -12.577 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.667 19.255 -13.279 1.00 0.00 C ATOM 394 CG2 ILE A 26 27.923 20.055 -11.563 1.00 0.00 C ATOM 395 CD1 ILE A 26 30.835 18.616 -12.491 1.00 0.00 C ATOM 0 H ILE A 26 28.696 22.723 -11.790 1.00 0.00 H new ATOM 0 HA ILE A 26 29.336 21.694 -14.450 1.00 0.00 H new ATOM 0 HB ILE A 26 29.805 21.023 -11.977 1.00 0.00 H new ATOM 0 HG12 ILE A 26 28.885 18.509 -13.420 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.021 19.537 -14.271 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.315 19.263 -10.925 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.616 20.899 -10.946 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.063 19.681 -12.119 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.211 17.750 -13.036 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.636 19.346 -12.372 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.482 18.302 -11.509 1.00 0.00 H new ATOM 407 N ARG A 27 27.284 20.632 -15.382 1.00 0.00 N ATOM 408 CA ARG A 27 26.052 20.112 -16.020 1.00 0.00 C ATOM 409 C ARG A 27 26.385 18.622 -16.182 1.00 0.00 C ATOM 410 O ARG A 27 27.175 18.202 -17.027 1.00 0.00 O ATOM 411 CB ARG A 27 25.698 20.817 -17.332 1.00 0.00 C ATOM 412 CG ARG A 27 24.448 20.380 -18.100 1.00 0.00 C ATOM 413 CD ARG A 27 24.131 21.213 -19.347 1.00 0.00 C ATOM 414 NE ARG A 27 22.908 20.686 -20.002 1.00 0.00 N ATOM 415 CZ ARG A 27 22.413 21.066 -21.208 1.00 0.00 C ATOM 416 NH1 ARG A 27 22.943 21.988 -22.026 1.00 0.00 N ATOM 417 NH2 ARG A 27 21.306 20.473 -21.615 1.00 0.00 N ATOM 0 H ARG A 27 28.140 20.252 -15.786 1.00 0.00 H new ATOM 0 HA ARG A 27 25.150 20.287 -15.433 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.595 21.880 -17.116 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.550 20.709 -18.003 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.568 19.338 -18.398 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.592 20.422 -17.426 1.00 0.00 H new ATOM 0 HD2 ARG A 27 23.986 22.258 -19.071 1.00 0.00 H new ATOM 0 HD3 ARG A 27 24.970 21.180 -20.042 1.00 0.00 H new ATOM 0 HE ARG A 27 22.388 19.968 -19.497 1.00 0.00 H new ATOM 0 HH11 ARG A 27 23.798 22.476 -21.759 1.00 0.00 H new ATOM 0 HH12 ARG A 27 22.491 22.201 -22.915 1.00 0.00 H new ATOM 0 HH21 ARG A 27 20.862 19.764 -21.030 1.00 0.00 H new ATOM 0 HH22 ARG A 27 20.894 20.723 -22.514 1.00 0.00 H new ATOM 431 N CYS A 28 25.687 17.876 -15.348 1.00 0.00 N ATOM 432 CA CYS A 28 25.665 16.399 -15.389 1.00 0.00 C ATOM 433 C CYS A 28 24.384 16.023 -16.158 1.00 0.00 C ATOM 434 O CYS A 28 23.269 16.256 -15.674 1.00 0.00 O ATOM 435 CB CYS A 28 25.742 15.845 -13.966 1.00 0.00 C ATOM 436 SG CYS A 28 25.731 14.043 -13.999 1.00 0.00 S ATOM 0 H CYS A 28 25.106 18.269 -14.607 1.00 0.00 H new ATOM 0 HA CYS A 28 26.521 15.960 -15.902 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.649 16.202 -13.478 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.899 16.211 -13.379 1.00 0.00 H new ATOM 441 N GLU A 29 24.593 15.511 -17.387 1.00 0.00 N ATOM 442 CA GLU A 29 23.523 15.319 -18.409 1.00 0.00 C ATOM 443 C GLU A 29 22.740 14.024 -18.119 1.00 0.00 C ATOM 444 O GLU A 29 23.362 12.945 -18.003 1.00 0.00 O ATOM 445 CB GLU A 29 24.098 15.275 -19.858 1.00 0.00 C ATOM 446 CG GLU A 29 24.563 16.617 -20.467 1.00 0.00 C ATOM 447 CD GLU A 29 25.144 16.439 -21.864 1.00 0.00 C ATOM 448 OE1 GLU A 29 26.317 16.024 -21.980 1.00 0.00 O ATOM 449 OE2 GLU A 29 24.429 16.713 -22.852 1.00 0.00 O ATOM 450 OXT GLU A 29 21.497 14.093 -18.008 1.00 0.00 O ATOM 0 H GLU A 29 25.514 15.214 -17.709 1.00 0.00 H new ATOM 0 HA GLU A 29 22.853 16.177 -18.344 1.00 0.00 H new ATOM 0 HB2 GLU A 29 24.944 14.588 -19.867 1.00 0.00 H new ATOM 0 HB3 GLU A 29 23.336 14.851 -20.512 1.00 0.00 H new ATOM 0 HG2 GLU A 29 23.720 17.307 -20.510 1.00 0.00 H new ATOM 0 HG3 GLU A 29 25.312 17.069 -19.818 1.00 0.00 H new