USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 227 hydrogens (12 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 NoAdj-H: A 8 DPR H : A 8 DPR N : A 7 VAL C :(H bumps) USER MOD NoAdj-H: A 23 DAL H2 : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD NoAdj-H: A 23 DAL H : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= -0.335 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= -0.162 USER MOD Single : A 9 SER OG : rot -50:sc= 0.392 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.121 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 22.032 20.036 -10.238 1.00 0.00 N ATOM 2 CA SER A 1 22.202 18.859 -9.352 1.00 0.00 C ATOM 3 C SER A 1 23.473 17.991 -9.572 1.00 0.00 C ATOM 4 O SER A 1 24.036 17.562 -8.559 1.00 0.00 O ATOM 5 CB SER A 1 20.920 18.014 -9.375 1.00 0.00 C ATOM 6 OG SER A 1 20.732 17.453 -10.665 1.00 0.00 O ATOM 0 H1 SER A 1 21.151 20.531 -9.993 1.00 0.00 H new ATOM 0 H2 SER A 1 22.837 20.682 -10.115 1.00 0.00 H new ATOM 0 H3 SER A 1 21.989 19.722 -11.228 1.00 0.00 H new ATOM 0 HA SER A 1 22.376 19.274 -8.359 1.00 0.00 H new ATOM 0 HB2 SER A 1 20.984 17.221 -8.630 1.00 0.00 H new ATOM 0 HB3 SER A 1 20.062 18.632 -9.110 1.00 0.00 H new ATOM 0 HG SER A 1 19.913 16.914 -10.671 1.00 0.00 H new ATOM 14 N LYS A 2 23.909 17.718 -10.831 1.00 0.00 N ATOM 15 CA LYS A 2 25.143 16.940 -11.151 1.00 0.00 C ATOM 16 C LYS A 2 25.794 17.607 -12.400 1.00 0.00 C ATOM 17 O LYS A 2 25.435 17.274 -13.537 1.00 0.00 O ATOM 18 CB LYS A 2 24.923 15.392 -11.249 1.00 0.00 C ATOM 19 CG LYS A 2 23.977 14.790 -12.328 1.00 0.00 C ATOM 20 CD LYS A 2 23.864 13.248 -12.291 1.00 0.00 C ATOM 21 CE LYS A 2 22.928 12.616 -13.343 1.00 0.00 C ATOM 22 NZ LYS A 2 23.526 12.506 -14.691 1.00 0.00 N ATOM 0 H LYS A 2 23.410 18.034 -11.663 1.00 0.00 H new ATOM 0 HA LYS A 2 25.846 16.990 -10.319 1.00 0.00 H new ATOM 0 HB2 LYS A 2 25.903 14.937 -11.392 1.00 0.00 H new ATOM 0 HB3 LYS A 2 24.556 15.058 -10.278 1.00 0.00 H new ATOM 0 HG2 LYS A 2 22.983 15.218 -12.201 1.00 0.00 H new ATOM 0 HG3 LYS A 2 24.331 15.093 -13.314 1.00 0.00 H new ATOM 0 HD2 LYS A 2 24.861 12.827 -12.420 1.00 0.00 H new ATOM 0 HD3 LYS A 2 23.518 12.952 -11.301 1.00 0.00 H new ATOM 0 HE2 LYS A 2 22.636 11.622 -13.004 1.00 0.00 H new ATOM 0 HE3 LYS A 2 22.017 13.211 -13.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 22.839 12.073 -15.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 23.780 13.453 -15.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 24.380 11.914 -14.645 1.00 0.00 H new ATOM 36 N TYR A 3 26.718 18.561 -12.155 1.00 0.00 N ATOM 37 CA TYR A 3 27.426 19.332 -13.216 1.00 0.00 C ATOM 38 C TYR A 3 28.659 18.562 -13.783 1.00 0.00 C ATOM 39 O TYR A 3 29.339 17.861 -13.026 1.00 0.00 O ATOM 40 CB TYR A 3 27.792 20.752 -12.683 1.00 0.00 C ATOM 41 CG TYR A 3 28.840 20.905 -11.547 1.00 0.00 C ATOM 42 CD1 TYR A 3 30.196 20.767 -11.823 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.449 21.182 -10.243 1.00 0.00 C ATOM 44 CE1 TYR A 3 31.134 20.883 -10.820 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.392 21.288 -9.241 1.00 0.00 C ATOM 46 CZ TYR A 3 30.734 21.143 -9.527 1.00 0.00 C ATOM 47 OH TYR A 3 31.665 21.253 -8.528 1.00 0.00 O ATOM 0 H TYR A 3 27.000 18.824 -11.211 1.00 0.00 H new ATOM 0 HA TYR A 3 26.751 19.456 -14.063 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.146 21.337 -13.532 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.869 21.217 -12.338 1.00 0.00 H new ATOM 0 HD1 TYR A 3 30.518 20.567 -12.834 1.00 0.00 H new ATOM 0 HD2 TYR A 3 27.402 21.315 -10.012 1.00 0.00 H new ATOM 0 HE1 TYR A 3 32.184 20.770 -11.047 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.078 21.486 -8.227 1.00 0.00 H new ATOM 0 HH TYR A 3 31.213 21.439 -7.679 1.00 0.00 H new ATOM 57 N GLU A 4 28.944 18.747 -15.094 1.00 0.00 N ATOM 58 CA GLU A 4 30.196 18.301 -15.762 1.00 0.00 C ATOM 59 C GLU A 4 30.562 19.536 -16.634 1.00 0.00 C ATOM 60 O GLU A 4 29.880 19.775 -17.641 1.00 0.00 O ATOM 61 CB GLU A 4 29.934 16.969 -16.527 1.00 0.00 C ATOM 62 CG GLU A 4 31.117 16.339 -17.294 1.00 0.00 C ATOM 63 CD GLU A 4 30.722 15.033 -17.976 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.331 14.039 -17.364 1.00 0.00 O ATOM 65 OE2 GLU A 4 30.852 15.102 -19.338 1.00 0.00 O ATOM 0 H GLU A 4 28.301 19.218 -15.730 1.00 0.00 H new ATOM 0 HA GLU A 4 31.032 18.043 -15.112 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.571 16.235 -15.808 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.127 17.144 -17.239 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.481 17.043 -18.042 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.940 16.154 -16.604 1.00 0.00 H new ATOM 73 N TYR A 5 31.615 20.296 -16.241 1.00 0.00 N ATOM 74 CA TYR A 5 32.098 21.473 -17.025 1.00 0.00 C ATOM 75 C TYR A 5 33.596 21.352 -17.381 1.00 0.00 C ATOM 76 O TYR A 5 34.441 21.435 -16.483 1.00 0.00 O ATOM 77 CB TYR A 5 31.741 22.817 -16.363 1.00 0.00 C ATOM 78 CG TYR A 5 32.380 23.250 -15.024 1.00 0.00 C ATOM 79 CD1 TYR A 5 33.582 23.952 -15.018 1.00 0.00 C ATOM 80 CD2 TYR A 5 31.707 23.063 -13.822 1.00 0.00 C ATOM 81 CE1 TYR A 5 34.104 24.434 -13.834 1.00 0.00 C ATOM 82 CE2 TYR A 5 32.235 23.547 -12.642 1.00 0.00 C ATOM 83 CZ TYR A 5 33.434 24.229 -12.646 1.00 0.00 C ATOM 84 OH TYR A 5 33.951 24.716 -11.475 1.00 0.00 O ATOM 0 H TYR A 5 32.148 20.120 -15.389 1.00 0.00 H new ATOM 0 HA TYR A 5 31.556 21.464 -17.971 1.00 0.00 H new ATOM 0 HB2 TYR A 5 31.966 23.598 -17.089 1.00 0.00 H new ATOM 0 HB3 TYR A 5 30.661 22.821 -16.215 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.110 24.121 -15.945 1.00 0.00 H new ATOM 0 HD2 TYR A 5 30.765 22.535 -13.811 1.00 0.00 H new ATOM 0 HE1 TYR A 5 35.040 24.973 -13.838 1.00 0.00 H new ATOM 0 HE2 TYR A 5 31.708 23.391 -11.713 1.00 0.00 H new ATOM 0 HH TYR A 5 33.354 24.485 -10.733 1.00 0.00 H new ATOM 94 N THR A 6 33.896 21.176 -18.688 1.00 0.00 N ATOM 95 CA THR A 6 35.254 20.865 -19.195 1.00 0.00 C ATOM 96 C THR A 6 35.891 22.218 -19.609 1.00 0.00 C ATOM 97 O THR A 6 35.494 22.802 -20.626 1.00 0.00 O ATOM 98 CB THR A 6 35.138 19.812 -20.346 1.00 0.00 C ATOM 99 OG1 THR A 6 34.211 18.780 -20.019 1.00 0.00 O ATOM 100 CG2 THR A 6 36.441 19.082 -20.707 1.00 0.00 C ATOM 0 H THR A 6 33.197 21.246 -19.427 1.00 0.00 H new ATOM 0 HA THR A 6 35.906 20.405 -18.452 1.00 0.00 H new ATOM 0 HB THR A 6 34.823 20.422 -21.193 1.00 0.00 H new ATOM 0 HG1 THR A 6 34.160 18.139 -20.759 1.00 0.00 H new ATOM 0 HG21 THR A 6 36.250 18.375 -21.515 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.188 19.808 -21.029 1.00 0.00 H new ATOM 0 HG23 THR A 6 36.810 18.544 -19.834 1.00 0.00 H new ATOM 108 N VAL A 7 36.857 22.687 -18.791 1.00 0.00 N ATOM 109 CA VAL A 7 37.564 23.993 -19.012 1.00 0.00 C ATOM 110 C VAL A 7 39.093 23.599 -19.120 1.00 0.00 C ATOM 111 O VAL A 7 39.567 23.159 -18.064 1.00 0.00 O ATOM 112 CB VAL A 7 37.167 25.108 -17.958 1.00 0.00 C ATOM 113 CG1 VAL A 7 38.010 26.420 -18.009 1.00 0.00 C ATOM 114 CG2 VAL A 7 35.661 25.526 -18.007 1.00 0.00 C ATOM 0 H VAL A 7 37.176 22.185 -17.962 1.00 0.00 H new ATOM 0 HA VAL A 7 37.263 24.504 -19.927 1.00 0.00 H new ATOM 0 HB VAL A 7 37.388 24.590 -17.025 1.00 0.00 H new ATOM 0 HG11 VAL A 7 37.653 27.112 -17.246 1.00 0.00 H new ATOM 0 HG12 VAL A 7 39.059 26.186 -17.825 1.00 0.00 H new ATOM 0 HG13 VAL A 7 37.908 26.880 -18.992 1.00 0.00 H new ATOM 0 HG21 VAL A 7 35.471 26.292 -17.255 1.00 0.00 H new ATOM 0 HG22 VAL A 7 35.425 25.921 -18.995 1.00 0.00 H new ATOM 0 HG23 VAL A 7 35.035 24.657 -17.805 1.00 0.00 H new HETATM 124 N DPR A 8 39.902 23.687 -20.258 1.00 0.00 N HETATM 125 CA DPR A 8 41.285 23.138 -20.303 1.00 0.00 C HETATM 126 CB DPR A 8 41.922 23.850 -21.509 1.00 0.00 C HETATM 127 CG DPR A 8 40.773 24.094 -22.472 1.00 0.00 C HETATM 128 CD DPR A 8 39.587 24.371 -21.547 1.00 0.00 C HETATM 129 C DPR A 8 41.285 21.578 -20.349 1.00 0.00 C HETATM 130 O DPR A 8 40.288 20.950 -20.733 1.00 0.00 O HETATM 0 HG3 DPR A 8 40.974 24.938 -23.131 1.00 0.00 H new HETATM 0 HG2 DPR A 8 40.592 23.228 -23.109 1.00 0.00 H new HETATM 0 HD3 DPR A 8 38.660 23.989 -21.975 1.00 0.00 H new HETATM 0 HD2 DPR A 8 39.451 25.442 -21.397 1.00 0.00 H new HETATM 0 HB3 DPR A 8 42.393 24.787 -21.211 1.00 0.00 H new HETATM 0 HB2 DPR A 8 42.697 23.235 -21.967 1.00 0.00 H new HETATM 0 HA DPR A 8 41.875 23.330 -19.407 1.00 0.00 H new ATOM 138 N SER A 9 42.401 21.006 -19.877 1.00 0.00 N ATOM 139 CA SER A 9 42.480 19.558 -19.538 1.00 0.00 C ATOM 140 C SER A 9 41.971 19.278 -18.072 1.00 0.00 C ATOM 141 O SER A 9 42.645 18.592 -17.289 1.00 0.00 O ATOM 142 CB SER A 9 43.925 19.110 -19.830 1.00 0.00 C ATOM 143 OG SER A 9 44.050 17.721 -19.565 1.00 0.00 O ATOM 0 H SER A 9 43.270 21.516 -19.717 1.00 0.00 H new ATOM 0 HA SER A 9 41.809 18.956 -20.150 1.00 0.00 H new ATOM 0 HB2 SER A 9 44.179 19.318 -20.870 1.00 0.00 H new ATOM 0 HB3 SER A 9 44.624 19.674 -19.212 1.00 0.00 H new ATOM 0 HG SER A 9 43.683 17.523 -18.678 1.00 0.00 H new ATOM 149 N TYR A 10 40.756 19.795 -17.706 1.00 0.00 N ATOM 150 CA TYR A 10 40.160 19.648 -16.357 1.00 0.00 C ATOM 151 C TYR A 10 38.637 19.594 -16.631 1.00 0.00 C ATOM 152 O TYR A 10 37.992 20.619 -16.886 1.00 0.00 O ATOM 153 CB TYR A 10 40.573 20.791 -15.359 1.00 0.00 C ATOM 154 CG TYR A 10 41.437 20.325 -14.168 1.00 0.00 C ATOM 155 CD1 TYR A 10 42.824 20.304 -14.264 1.00 0.00 C ATOM 156 CD2 TYR A 10 40.837 19.889 -12.990 1.00 0.00 C ATOM 157 CE1 TYR A 10 43.588 19.855 -13.206 1.00 0.00 C ATOM 158 CE2 TYR A 10 41.607 19.441 -11.937 1.00 0.00 C ATOM 159 CZ TYR A 10 42.983 19.424 -12.043 1.00 0.00 C ATOM 160 OH TYR A 10 43.746 18.976 -10.998 1.00 0.00 O ATOM 0 H TYR A 10 40.168 20.326 -18.349 1.00 0.00 H new ATOM 0 HA TYR A 10 40.520 18.755 -15.846 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.120 21.556 -15.910 1.00 0.00 H new ATOM 0 HB3 TYR A 10 39.669 21.262 -14.973 1.00 0.00 H new ATOM 0 HD1 TYR A 10 43.305 20.640 -15.170 1.00 0.00 H new ATOM 0 HD2 TYR A 10 39.761 19.902 -12.900 1.00 0.00 H new ATOM 0 HE1 TYR A 10 44.665 19.841 -13.289 1.00 0.00 H new ATOM 0 HE2 TYR A 10 41.132 19.103 -11.028 1.00 0.00 H new ATOM 0 HH TYR A 10 43.162 18.712 -10.257 1.00 0.00 H new ATOM 170 N THR A 11 38.105 18.362 -16.543 1.00 0.00 N ATOM 171 CA THR A 11 36.653 18.049 -16.622 1.00 0.00 C ATOM 172 C THR A 11 36.127 18.186 -15.162 1.00 0.00 C ATOM 173 O THR A 11 36.387 17.288 -14.349 1.00 0.00 O ATOM 174 CB THR A 11 36.469 16.644 -17.284 1.00 0.00 C ATOM 175 OG1 THR A 11 37.243 16.542 -18.477 1.00 0.00 O ATOM 176 CG2 THR A 11 35.032 16.276 -17.694 1.00 0.00 C ATOM 0 H THR A 11 38.681 17.530 -16.412 1.00 0.00 H new ATOM 0 HA THR A 11 36.071 18.719 -17.255 1.00 0.00 H new ATOM 0 HB THR A 11 36.786 15.962 -16.495 1.00 0.00 H new ATOM 0 HG1 THR A 11 37.116 15.656 -18.875 1.00 0.00 H new ATOM 0 HG21 THR A 11 35.025 15.282 -18.141 1.00 0.00 H new ATOM 0 HG22 THR A 11 34.389 16.282 -16.814 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.663 17.003 -18.418 1.00 0.00 H new ATOM 184 N PHE A 12 35.470 19.332 -14.828 1.00 0.00 N ATOM 185 CA PHE A 12 35.100 19.657 -13.420 1.00 0.00 C ATOM 186 C PHE A 12 33.713 19.013 -13.137 1.00 0.00 C ATOM 187 O PHE A 12 32.664 19.573 -13.489 1.00 0.00 O ATOM 188 CB PHE A 12 35.090 21.184 -13.162 1.00 0.00 C ATOM 189 CG PHE A 12 36.453 21.910 -13.152 1.00 0.00 C ATOM 190 CD1 PHE A 12 37.235 21.932 -12.001 1.00 0.00 C ATOM 191 CD2 PHE A 12 36.878 22.623 -14.267 1.00 0.00 C ATOM 192 CE1 PHE A 12 38.410 22.655 -11.968 1.00 0.00 C ATOM 193 CE2 PHE A 12 38.047 23.356 -14.222 1.00 0.00 C ATOM 194 CZ PHE A 12 38.816 23.369 -13.076 1.00 0.00 C ATOM 0 H PHE A 12 35.188 20.039 -15.507 1.00 0.00 H new ATOM 0 HA PHE A 12 35.846 19.251 -12.737 1.00 0.00 H new ATOM 0 HB2 PHE A 12 34.465 21.651 -13.923 1.00 0.00 H new ATOM 0 HB3 PHE A 12 34.607 21.360 -12.201 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.920 21.380 -11.128 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.291 22.603 -15.173 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.013 22.662 -11.072 1.00 0.00 H new ATOM 0 HE2 PHE A 12 38.361 23.921 -15.087 1.00 0.00 H new ATOM 0 HZ PHE A 12 39.734 23.937 -13.047 1.00 0.00 H new ATOM 204 N ARG A 13 33.747 17.799 -12.554 1.00 0.00 N ATOM 205 CA ARG A 13 32.525 17.009 -12.229 1.00 0.00 C ATOM 206 C ARG A 13 32.282 17.137 -10.701 1.00 0.00 C ATOM 207 O ARG A 13 33.212 16.920 -9.911 1.00 0.00 O ATOM 208 CB ARG A 13 32.669 15.500 -12.587 1.00 0.00 C ATOM 209 CG ARG A 13 32.654 15.150 -14.091 1.00 0.00 C ATOM 210 CD ARG A 13 32.764 13.653 -14.404 1.00 0.00 C ATOM 211 NE ARG A 13 32.773 13.436 -15.873 1.00 0.00 N ATOM 212 CZ ARG A 13 33.130 12.294 -16.515 1.00 0.00 C ATOM 213 NH1 ARG A 13 33.539 11.155 -15.937 1.00 0.00 N ATOM 214 NH2 ARG A 13 33.070 12.306 -17.834 1.00 0.00 N ATOM 0 H ARG A 13 34.615 17.332 -12.292 1.00 0.00 H new ATOM 0 HA ARG A 13 31.696 17.400 -12.818 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.603 15.134 -12.160 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.861 14.954 -12.100 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.732 15.532 -14.529 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.478 15.670 -14.579 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.675 13.248 -13.964 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.927 13.118 -13.955 1.00 0.00 H new ATOM 0 HE ARG A 13 32.483 14.221 -16.456 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.604 11.093 -14.921 1.00 0.00 H new ATOM 0 HH12 ARG A 13 33.785 10.350 -16.513 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.766 13.148 -18.323 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.328 11.473 -18.364 1.00 0.00 H new ATOM 228 N GLY A 14 31.027 17.441 -10.324 1.00 0.00 N ATOM 229 CA GLY A 14 30.625 17.575 -8.906 1.00 0.00 C ATOM 230 C GLY A 14 29.098 17.862 -8.665 1.00 0.00 C ATOM 231 O GLY A 14 28.494 18.331 -9.639 1.00 0.00 O ATOM 0 H GLY A 14 30.266 17.600 -10.985 1.00 0.00 H new ATOM 0 HA2 GLY A 14 30.893 16.658 -8.381 1.00 0.00 H new ATOM 0 HA3 GLY A 14 31.205 18.381 -8.456 1.00 0.00 H new ATOM 235 N PRO A 15 28.411 17.675 -7.471 1.00 0.00 N ATOM 236 CA PRO A 15 26.979 18.053 -7.306 1.00 0.00 C ATOM 237 C PRO A 15 26.777 19.570 -6.992 1.00 0.00 C ATOM 238 O PRO A 15 27.630 20.185 -6.340 1.00 0.00 O ATOM 239 CB PRO A 15 26.512 17.111 -6.184 1.00 0.00 C ATOM 240 CG PRO A 15 27.731 16.860 -5.300 1.00 0.00 C ATOM 241 CD PRO A 15 28.902 16.926 -6.277 1.00 0.00 C ATOM 0 HA PRO A 15 26.392 17.937 -8.217 1.00 0.00 H new ATOM 0 HB2 PRO A 15 25.702 17.561 -5.610 1.00 0.00 H new ATOM 0 HB3 PRO A 15 26.131 16.176 -6.595 1.00 0.00 H new ATOM 0 HG2 PRO A 15 27.820 17.612 -4.516 1.00 0.00 H new ATOM 0 HG3 PRO A 15 27.675 15.890 -4.806 1.00 0.00 H new ATOM 0 HD2 PRO A 15 29.756 17.431 -5.826 1.00 0.00 H new ATOM 0 HD3 PRO A 15 29.233 15.925 -6.555 1.00 0.00 H new ATOM 249 N GLY A 16 25.630 20.121 -7.448 1.00 0.00 N ATOM 250 CA GLY A 16 25.202 21.513 -7.153 1.00 0.00 C ATOM 251 C GLY A 16 25.955 22.548 -8.007 1.00 0.00 C ATOM 252 O GLY A 16 27.123 22.800 -7.701 1.00 0.00 O ATOM 0 H GLY A 16 24.969 19.612 -8.035 1.00 0.00 H new ATOM 0 HA2 GLY A 16 24.131 21.607 -7.332 1.00 0.00 H new ATOM 0 HA3 GLY A 16 25.368 21.726 -6.097 1.00 0.00 H new ATOM 256 N CYS A 17 25.294 23.121 -9.037 1.00 0.00 N ATOM 257 CA CYS A 17 25.954 23.948 -10.088 1.00 0.00 C ATOM 258 C CYS A 17 26.364 25.380 -9.536 1.00 0.00 C ATOM 259 O CYS A 17 25.406 26.131 -9.300 1.00 0.00 O ATOM 260 CB CYS A 17 25.067 24.009 -11.350 1.00 0.00 C ATOM 261 SG CYS A 17 24.524 22.364 -11.892 1.00 0.00 S ATOM 0 H CYS A 17 24.287 23.027 -9.169 1.00 0.00 H new ATOM 0 HA CYS A 17 26.890 23.471 -10.378 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.194 24.629 -11.148 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.620 24.491 -12.157 1.00 0.00 H new ATOM 266 N PRO A 18 27.660 25.825 -9.272 1.00 0.00 N ATOM 267 CA PRO A 18 27.945 27.096 -8.539 1.00 0.00 C ATOM 268 C PRO A 18 28.289 28.345 -9.428 1.00 0.00 C ATOM 269 O PRO A 18 27.521 29.312 -9.399 1.00 0.00 O ATOM 270 CB PRO A 18 28.974 26.604 -7.496 1.00 0.00 C ATOM 271 CG PRO A 18 29.821 25.555 -8.221 1.00 0.00 C ATOM 272 CD PRO A 18 28.903 24.998 -9.310 1.00 0.00 C ATOM 0 HA PRO A 18 27.081 27.561 -8.064 1.00 0.00 H new ATOM 0 HB2 PRO A 18 29.592 27.427 -7.136 1.00 0.00 H new ATOM 0 HB3 PRO A 18 28.477 26.174 -6.626 1.00 0.00 H new ATOM 0 HG2 PRO A 18 30.719 25.999 -8.650 1.00 0.00 H new ATOM 0 HG3 PRO A 18 30.148 24.770 -7.539 1.00 0.00 H new ATOM 0 HD2 PRO A 18 29.380 25.057 -10.288 1.00 0.00 H new ATOM 0 HD3 PRO A 18 28.677 23.947 -9.128 1.00 0.00 H new ATOM 280 N THR A 19 29.413 28.308 -10.180 1.00 0.00 N ATOM 281 CA THR A 19 29.972 29.453 -10.948 1.00 0.00 C ATOM 282 C THR A 19 29.651 29.229 -12.454 1.00 0.00 C ATOM 283 O THR A 19 29.680 28.091 -12.944 1.00 0.00 O ATOM 284 CB THR A 19 31.513 29.569 -10.727 1.00 0.00 C ATOM 285 OG1 THR A 19 32.152 28.313 -10.929 1.00 0.00 O ATOM 286 CG2 THR A 19 31.984 30.162 -9.385 1.00 0.00 C ATOM 0 H THR A 19 29.973 27.461 -10.274 1.00 0.00 H new ATOM 0 HA THR A 19 29.522 30.384 -10.604 1.00 0.00 H new ATOM 0 HB THR A 19 31.811 30.300 -11.478 1.00 0.00 H new ATOM 0 HG1 THR A 19 33.117 28.410 -10.787 1.00 0.00 H new ATOM 0 HG21 THR A 19 33.073 30.186 -9.360 1.00 0.00 H new ATOM 0 HG22 THR A 19 31.596 31.175 -9.279 1.00 0.00 H new ATOM 0 HG23 THR A 19 31.616 29.545 -8.565 1.00 0.00 H new ATOM 294 N VAL A 20 29.346 30.335 -13.171 1.00 0.00 N ATOM 295 CA VAL A 20 29.033 30.318 -14.648 1.00 0.00 C ATOM 296 C VAL A 20 29.642 31.657 -15.249 1.00 0.00 C ATOM 297 O VAL A 20 28.949 32.571 -15.718 1.00 0.00 O ATOM 298 CB VAL A 20 27.504 30.122 -14.974 1.00 0.00 C ATOM 299 CG1 VAL A 20 27.150 29.988 -16.490 1.00 0.00 C ATOM 300 CG2 VAL A 20 26.697 29.030 -14.205 1.00 0.00 C ATOM 0 H VAL A 20 29.306 31.267 -12.759 1.00 0.00 H new ATOM 0 HA VAL A 20 29.487 29.446 -15.118 1.00 0.00 H new ATOM 0 HB VAL A 20 27.174 31.084 -14.581 1.00 0.00 H new ATOM 0 HG11 VAL A 20 26.074 29.857 -16.602 1.00 0.00 H new ATOM 0 HG12 VAL A 20 27.463 30.889 -17.018 1.00 0.00 H new ATOM 0 HG13 VAL A 20 27.666 29.124 -16.909 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.663 29.030 -14.551 1.00 0.00 H new ATOM 0 HG22 VAL A 20 27.141 28.052 -14.389 1.00 0.00 H new ATOM 0 HG23 VAL A 20 26.722 29.244 -13.137 1.00 0.00 H new ATOM 310 N LYS A 21 30.963 31.629 -15.290 1.00 0.00 N ATOM 311 CA LYS A 21 31.850 32.708 -15.821 1.00 0.00 C ATOM 312 C LYS A 21 31.850 32.774 -17.402 1.00 0.00 C ATOM 313 O LYS A 21 31.523 31.733 -17.990 1.00 0.00 O ATOM 314 CB LYS A 21 33.291 32.565 -15.251 1.00 0.00 C ATOM 315 CG LYS A 21 33.490 33.003 -13.772 1.00 0.00 C ATOM 316 CD LYS A 21 34.894 32.700 -13.220 1.00 0.00 C ATOM 317 CE LYS A 21 35.105 33.160 -11.770 1.00 0.00 C ATOM 318 NZ LYS A 21 36.466 32.825 -11.324 1.00 0.00 N ATOM 0 H LYS A 21 31.492 30.828 -14.944 1.00 0.00 H new ATOM 0 HA LYS A 21 31.441 33.659 -15.479 1.00 0.00 H new ATOM 0 HB2 LYS A 21 33.594 31.522 -15.343 1.00 0.00 H new ATOM 0 HB3 LYS A 21 33.966 33.150 -15.876 1.00 0.00 H new ATOM 0 HG2 LYS A 21 33.301 34.073 -13.691 1.00 0.00 H new ATOM 0 HG3 LYS A 21 32.749 32.500 -13.151 1.00 0.00 H new ATOM 0 HD2 LYS A 21 35.073 31.627 -13.280 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.636 33.183 -13.856 1.00 0.00 H new ATOM 0 HE2 LYS A 21 34.944 34.235 -11.695 1.00 0.00 H new ATOM 0 HE3 LYS A 21 34.373 32.682 -11.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 36.597 33.141 -10.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 36.606 31.796 -11.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 37.159 33.301 -11.936 1.00 0.00 H new ATOM 332 N PRO A 22 32.195 33.894 -18.154 1.00 0.00 N ATOM 333 CA PRO A 22 31.929 34.003 -19.619 1.00 0.00 C ATOM 334 C PRO A 22 32.907 33.142 -20.454 1.00 0.00 C ATOM 335 O PRO A 22 34.120 33.220 -20.229 1.00 0.00 O ATOM 336 CB PRO A 22 32.001 35.514 -19.907 1.00 0.00 C ATOM 337 CG PRO A 22 31.863 36.155 -18.523 1.00 0.00 C ATOM 338 CD PRO A 22 32.635 35.213 -17.628 1.00 0.00 C ATOM 0 HA PRO A 22 30.957 33.604 -19.908 1.00 0.00 H new ATOM 0 HB2 PRO A 22 32.943 35.786 -20.382 1.00 0.00 H new ATOM 0 HB3 PRO A 22 31.202 35.832 -20.577 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.279 37.162 -18.502 1.00 0.00 H new ATOM 0 HG3 PRO A 22 30.819 36.235 -18.219 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.713 35.353 -17.715 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.381 35.343 -16.576 1.00 0.00 H new HETATM 346 N DAL A 23 32.352 32.324 -21.374 1.00 0.00 N HETATM 347 CA DAL A 23 33.104 31.244 -22.082 1.00 0.00 C HETATM 348 CB DAL A 23 33.273 31.690 -23.547 1.00 0.00 C HETATM 349 C DAL A 23 32.438 29.838 -21.879 1.00 0.00 C HETATM 350 O DAL A 23 32.035 29.160 -22.833 1.00 0.00 O HETATM 0 HB3 DAL A 23 32.292 31.833 -23.999 1.00 0.00 H new HETATM 0 HB2 DAL A 23 33.828 32.628 -23.580 1.00 0.00 H new HETATM 0 HB1 DAL A 23 33.819 30.925 -24.099 1.00 0.00 H new HETATM 0 HA DAL A 23 34.099 31.103 -21.659 1.00 0.00 H new ATOM 356 N ILE A 24 32.359 29.407 -20.595 1.00 0.00 N ATOM 357 CA ILE A 24 31.906 28.097 -20.078 1.00 0.00 C ATOM 358 C ILE A 24 30.949 27.166 -20.912 1.00 0.00 C ATOM 359 O ILE A 24 30.262 27.601 -21.840 1.00 0.00 O ATOM 360 CB ILE A 24 31.495 28.419 -18.550 1.00 0.00 C ATOM 361 CG1 ILE A 24 32.069 27.322 -17.597 1.00 0.00 C ATOM 362 CG2 ILE A 24 29.976 28.777 -18.340 1.00 0.00 C ATOM 363 CD1 ILE A 24 32.033 27.481 -16.055 1.00 0.00 C ATOM 0 H ILE A 24 32.635 30.023 -19.831 1.00 0.00 H new ATOM 0 HA ILE A 24 32.718 27.377 -20.176 1.00 0.00 H new ATOM 0 HB ILE A 24 31.972 29.357 -18.267 1.00 0.00 H new ATOM 0 HG12 ILE A 24 31.545 26.395 -17.831 1.00 0.00 H new ATOM 0 HG13 ILE A 24 33.113 27.177 -17.875 1.00 0.00 H new ATOM 0 HG21 ILE A 24 29.792 28.978 -17.285 1.00 0.00 H new ATOM 0 HG22 ILE A 24 29.726 29.661 -18.927 1.00 0.00 H new ATOM 0 HG23 ILE A 24 29.357 27.940 -18.663 1.00 0.00 H new ATOM 0 HD11 ILE A 24 32.483 26.605 -15.588 1.00 0.00 H new ATOM 0 HD12 ILE A 24 32.591 28.372 -15.768 1.00 0.00 H new ATOM 0 HD13 ILE A 24 30.999 27.578 -15.723 1.00 0.00 H new ATOM 375 N SER A 25 30.955 25.887 -20.484 1.00 0.00 N ATOM 376 CA SER A 25 30.091 24.805 -21.016 1.00 0.00 C ATOM 377 C SER A 25 29.638 23.950 -19.808 1.00 0.00 C ATOM 378 O SER A 25 30.481 23.370 -19.114 1.00 0.00 O ATOM 379 CB SER A 25 30.891 23.964 -22.027 1.00 0.00 C ATOM 380 OG SER A 25 30.076 22.929 -22.559 1.00 0.00 O ATOM 0 H SER A 25 31.575 25.567 -19.740 1.00 0.00 H new ATOM 0 HA SER A 25 29.219 25.203 -21.535 1.00 0.00 H new ATOM 0 HB2 SER A 25 31.255 24.601 -22.833 1.00 0.00 H new ATOM 0 HB3 SER A 25 31.767 23.534 -21.541 1.00 0.00 H new ATOM 0 HG SER A 25 30.595 22.402 -23.202 1.00 0.00 H new ATOM 386 N LEU A 26 28.314 23.914 -19.552 1.00 0.00 N ATOM 387 CA LEU A 26 27.686 23.123 -18.452 1.00 0.00 C ATOM 388 C LEU A 26 26.621 22.146 -19.045 1.00 0.00 C ATOM 389 O LEU A 26 26.005 22.420 -20.084 1.00 0.00 O ATOM 390 CB LEU A 26 27.066 24.111 -17.388 1.00 0.00 C ATOM 391 CG LEU A 26 27.977 24.672 -16.241 1.00 0.00 C ATOM 392 CD1 LEU A 26 28.981 25.760 -16.692 1.00 0.00 C ATOM 393 CD2 LEU A 26 27.137 25.229 -15.061 1.00 0.00 C ATOM 0 H LEU A 26 27.635 24.437 -20.105 1.00 0.00 H new ATOM 0 HA LEU A 26 28.436 22.515 -17.945 1.00 0.00 H new ATOM 0 HB2 LEU A 26 26.659 24.964 -17.931 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.224 23.601 -16.919 1.00 0.00 H new ATOM 0 HG LEU A 26 28.558 23.808 -15.919 1.00 0.00 H new ATOM 0 HD11 LEU A 26 29.569 26.090 -15.836 1.00 0.00 H new ATOM 0 HD12 LEU A 26 29.646 25.349 -17.452 1.00 0.00 H new ATOM 0 HD13 LEU A 26 28.436 26.608 -17.107 1.00 0.00 H new ATOM 0 HD21 LEU A 26 27.804 25.608 -14.287 1.00 0.00 H new ATOM 0 HD22 LEU A 26 26.499 26.037 -15.418 1.00 0.00 H new ATOM 0 HD23 LEU A 26 26.517 24.433 -14.648 1.00 0.00 H new ATOM 405 N ARG A 27 26.411 21.023 -18.322 1.00 0.00 N ATOM 406 CA ARG A 27 25.270 20.083 -18.558 1.00 0.00 C ATOM 407 C ARG A 27 24.551 19.806 -17.188 1.00 0.00 C ATOM 408 O ARG A 27 24.398 18.659 -16.743 1.00 0.00 O ATOM 409 CB ARG A 27 25.756 18.806 -19.313 1.00 0.00 C ATOM 410 CG ARG A 27 26.001 18.952 -20.839 1.00 0.00 C ATOM 411 CD ARG A 27 26.496 17.690 -21.575 1.00 0.00 C ATOM 412 NE ARG A 27 25.411 16.711 -21.873 1.00 0.00 N ATOM 413 CZ ARG A 27 25.564 15.495 -22.458 1.00 0.00 C ATOM 414 NH1 ARG A 27 26.720 14.957 -22.874 1.00 0.00 N ATOM 415 NH2 ARG A 27 24.472 14.775 -22.635 1.00 0.00 N ATOM 0 H ARG A 27 27.022 20.735 -17.557 1.00 0.00 H new ATOM 0 HA ARG A 27 24.525 20.526 -19.218 1.00 0.00 H new ATOM 0 HB2 ARG A 27 26.683 18.469 -18.850 1.00 0.00 H new ATOM 0 HB3 ARG A 27 25.018 18.018 -19.160 1.00 0.00 H new ATOM 0 HG2 ARG A 27 25.071 19.277 -21.305 1.00 0.00 H new ATOM 0 HG3 ARG A 27 26.731 19.747 -20.994 1.00 0.00 H new ATOM 0 HD2 ARG A 27 26.973 17.987 -22.509 1.00 0.00 H new ATOM 0 HD3 ARG A 27 27.259 17.201 -20.969 1.00 0.00 H new ATOM 0 HE ARG A 27 24.463 16.981 -21.612 1.00 0.00 H new ATOM 0 HH11 ARG A 27 27.593 15.473 -22.761 1.00 0.00 H new ATOM 0 HH12 ARG A 27 26.727 14.032 -23.303 1.00 0.00 H new ATOM 0 HH21 ARG A 27 23.567 15.139 -22.337 1.00 0.00 H new ATOM 0 HH22 ARG A 27 24.533 13.854 -23.070 1.00 0.00 H new ATOM 429 N CYS A 28 24.020 20.900 -16.581 1.00 0.00 N ATOM 430 CA CYS A 28 23.454 20.929 -15.219 1.00 0.00 C ATOM 431 C CYS A 28 22.061 20.261 -15.155 1.00 0.00 C ATOM 432 O CYS A 28 21.191 20.579 -15.972 1.00 0.00 O ATOM 433 CB CYS A 28 23.355 22.397 -14.768 1.00 0.00 C ATOM 434 SG CYS A 28 22.887 22.495 -13.030 1.00 0.00 S ATOM 0 H CYS A 28 23.976 21.808 -17.044 1.00 0.00 H new ATOM 0 HA CYS A 28 24.109 20.363 -14.556 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.312 22.896 -14.921 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.620 22.922 -15.378 1.00 0.00 H new ATOM 439 N GLU A 29 21.871 19.335 -14.179 1.00 0.00 N ATOM 440 CA GLU A 29 20.614 18.538 -13.936 1.00 0.00 C ATOM 441 C GLU A 29 20.348 17.557 -15.093 1.00 0.00 C ATOM 442 O GLU A 29 20.187 16.344 -14.833 1.00 0.00 O ATOM 443 CB GLU A 29 19.298 19.316 -13.596 1.00 0.00 C ATOM 444 CG GLU A 29 19.293 20.099 -12.268 1.00 0.00 C ATOM 445 CD GLU A 29 17.986 20.849 -12.057 1.00 0.00 C ATOM 446 OE1 GLU A 29 17.062 20.422 -11.365 1.00 0.00 O ATOM 447 OE2 GLU A 29 17.969 22.045 -12.725 1.00 0.00 O ATOM 448 OXT GLU A 29 20.299 18.003 -16.260 1.00 0.00 O ATOM 0 H GLU A 29 22.607 19.106 -13.511 1.00 0.00 H new ATOM 0 HA GLU A 29 20.854 18.020 -13.008 1.00 0.00 H new ATOM 0 HB2 GLU A 29 19.095 20.016 -14.407 1.00 0.00 H new ATOM 0 HB3 GLU A 29 18.474 18.603 -13.576 1.00 0.00 H new ATOM 0 HG2 GLU A 29 19.454 19.409 -11.439 1.00 0.00 H new ATOM 0 HG3 GLU A 29 20.123 20.806 -12.260 1.00 0.00 H new TER 456 GLU A 29