USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 230 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 ARG N :NH3+ 164:sc= -0.0551 (180deg=-0.273) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.034 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc=-0.00208 X(o=-0.0021,f=0) USER MOD Single : A 10 THR OG1 : rot 170:sc= 0 USER MOD Single : A 11 TYR OH : rot -100:sc= -0.939 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl -119:sc= 0 (180deg=-1.6!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -1.788 18.978 -0.602 1.00 15.42 N ATOM 2 CA ARG A 1 -0.847 18.825 0.494 1.00 23.30 C ATOM 3 C ARG A 1 -1.127 17.528 1.257 1.00 51.41 C ATOM 4 O ARG A 1 -2.276 17.228 1.576 1.00 74.23 O ATOM 5 CB ARG A 1 -0.931 20.006 1.462 1.00 5.41 C ATOM 6 CG ARG A 1 -2.372 20.240 1.919 1.00 20.52 C ATOM 7 CD ARG A 1 -3.046 21.323 1.075 1.00 34.12 C ATOM 8 NE ARG A 1 -3.502 22.431 1.944 1.00 34.21 N ATOM 9 CZ ARG A 1 -3.950 23.619 1.484 1.00 25.41 C ATOM 10 NH1 ARG A 1 -4.005 23.863 0.158 1.00 65.14 N ATOM 11 NH2 ARG A 1 -4.332 24.538 2.351 1.00 70.30 N ATOM 0 H1 ARG A 1 -1.772 19.962 -0.938 1.00 15.42 H new ATOM 0 H2 ARG A 1 -1.521 18.342 -1.380 1.00 15.42 H new ATOM 0 H3 ARG A 1 -2.745 18.740 -0.273 1.00 15.42 H new ATOM 0 HA ARG A 1 0.155 18.791 0.067 1.00 23.30 H new ATOM 0 HB2 ARG A 1 -0.297 19.816 2.328 1.00 5.41 H new ATOM 0 HB3 ARG A 1 -0.549 20.905 0.978 1.00 5.41 H new ATOM 0 HG2 ARG A 1 -2.937 19.311 1.843 1.00 20.52 H new ATOM 0 HG3 ARG A 1 -2.381 20.534 2.969 1.00 20.52 H new ATOM 0 HD2 ARG A 1 -2.348 21.700 0.327 1.00 34.12 H new ATOM 0 HD3 ARG A 1 -3.894 20.900 0.536 1.00 34.12 H new ATOM 0 HE ARG A 1 -3.476 22.288 2.954 1.00 34.21 H new ATOM 0 HH11 ARG A 1 -3.707 23.147 -0.505 1.00 65.14 H new ATOM 0 HH12 ARG A 1 -4.345 24.763 -0.181 1.00 65.14 H new ATOM 0 HH21 ARG A 1 -4.286 24.345 3.352 1.00 70.30 H new ATOM 0 HH22 ARG A 1 -4.673 25.441 2.020 1.00 70.30 H new ATOM 24 N GLY A 2 -0.057 16.795 1.528 1.00 51.35 N ATOM 25 CA GLY A 2 -0.174 15.538 2.247 1.00 44.30 C ATOM 26 C GLY A 2 0.986 14.601 1.904 1.00 21.14 C ATOM 27 O GLY A 2 1.896 14.412 2.711 1.00 53.53 O ATOM 0 H GLY A 2 0.895 17.048 1.263 1.00 51.35 H new ATOM 0 HA2 GLY A 2 -0.187 15.728 3.320 1.00 44.30 H new ATOM 0 HA3 GLY A 2 -1.120 15.058 1.997 1.00 44.30 H new ATOM 31 N LYS A 3 0.916 14.038 0.707 1.00 1.00 N ATOM 32 CA LYS A 3 1.949 13.125 0.248 1.00 71.22 C ATOM 33 C LYS A 3 3.236 13.909 -0.017 1.00 73.14 C ATOM 34 O LYS A 3 3.188 15.086 -0.373 1.00 32.44 O ATOM 35 CB LYS A 3 1.457 12.323 -0.959 1.00 43.31 C ATOM 36 CG LYS A 3 -0.045 12.050 -0.861 1.00 0.20 C ATOM 37 CD LYS A 3 -0.840 13.045 -1.710 1.00 24.41 C ATOM 38 CE LYS A 3 -2.028 13.606 -0.927 1.00 53.35 C ATOM 39 NZ LYS A 3 -3.286 12.957 -1.359 1.00 73.11 N ATOM 0 H LYS A 3 0.160 14.196 0.041 1.00 1.00 H new ATOM 0 HA LYS A 3 2.177 12.389 1.019 1.00 71.22 H new ATOM 0 HB2 LYS A 3 1.671 12.871 -1.876 1.00 43.31 H new ATOM 0 HB3 LYS A 3 1.999 11.379 -1.018 1.00 43.31 H new ATOM 0 HG2 LYS A 3 -0.256 11.033 -1.193 1.00 0.20 H new ATOM 0 HG3 LYS A 3 -0.364 12.118 0.179 1.00 0.20 H new ATOM 0 HD2 LYS A 3 -0.190 13.861 -2.025 1.00 24.41 H new ATOM 0 HD3 LYS A 3 -1.196 12.553 -2.615 1.00 24.41 H new ATOM 0 HE2 LYS A 3 -1.877 13.445 0.140 1.00 53.35 H new ATOM 0 HE3 LYS A 3 -2.096 14.683 -1.080 1.00 53.35 H new ATOM 0 HZ1 LYS A 3 -4.083 13.349 -0.818 1.00 73.11 H new ATOM 0 HZ2 LYS A 3 -3.437 13.132 -2.373 1.00 73.11 H new ATOM 0 HZ3 LYS A 3 -3.224 11.933 -1.190 1.00 73.11 H new ATOM 52 N TRP A 4 4.356 13.225 0.165 1.00 13.24 N ATOM 53 CA TRP A 4 5.653 13.843 -0.050 1.00 22.13 C ATOM 54 C TRP A 4 6.443 12.960 -1.018 1.00 32.52 C ATOM 55 O TRP A 4 6.282 11.740 -1.023 1.00 1.12 O ATOM 56 CB TRP A 4 6.378 14.072 1.278 1.00 64.51 C ATOM 57 CG TRP A 4 6.455 12.829 2.167 1.00 32.03 C ATOM 58 CD1 TRP A 4 5.462 12.239 2.847 1.00 22.40 C ATOM 59 CD2 TRP A 4 7.632 12.043 2.447 1.00 5.24 C ATOM 60 NE1 TRP A 4 5.912 11.134 3.542 1.00 41.30 N ATOM 61 CE2 TRP A 4 7.274 11.012 3.291 1.00 32.30 C ATOM 62 CE3 TRP A 4 8.957 12.199 2.002 1.00 21.34 C ATOM 63 CZ2 TRP A 4 8.182 10.056 3.763 1.00 53.13 C ATOM 64 CZ3 TRP A 4 9.852 11.236 2.483 1.00 64.52 C ATOM 65 CH2 TRP A 4 9.507 10.191 3.333 1.00 41.23 C ATOM 0 H TRP A 4 4.392 12.249 0.459 1.00 13.24 H new ATOM 0 HA TRP A 4 5.540 14.832 -0.494 1.00 22.13 H new ATOM 0 HB2 TRP A 4 7.389 14.422 1.072 1.00 64.51 H new ATOM 0 HB3 TRP A 4 5.871 14.867 1.825 1.00 64.51 H new ATOM 0 HD1 TRP A 4 4.439 12.584 2.851 1.00 22.40 H new ATOM 0 HE1 TRP A 4 5.349 10.520 4.131 1.00 41.30 H new ATOM 0 HE3 TRP A 4 9.260 12.998 1.342 1.00 21.34 H new ATOM 0 HZ2 TRP A 4 7.876 9.258 4.423 1.00 53.13 H new ATOM 0 HZ3 TRP A 4 10.884 11.310 2.172 1.00 64.52 H new ATOM 0 HH2 TRP A 4 10.258 9.487 3.660 1.00 41.23 H new ATOM 76 N THR A 5 7.279 13.610 -1.814 1.00 32.41 N ATOM 77 CA THR A 5 8.094 12.898 -2.784 1.00 52.42 C ATOM 78 C THR A 5 9.578 13.049 -2.446 1.00 23.40 C ATOM 79 O THR A 5 10.172 14.097 -2.694 1.00 63.32 O ATOM 80 CB THR A 5 7.732 13.418 -4.177 1.00 3.40 C ATOM 81 OG1 THR A 5 7.464 14.803 -3.972 1.00 32.32 O ATOM 82 CG2 THR A 5 6.405 12.853 -4.687 1.00 21.02 C ATOM 0 H THR A 5 7.410 14.622 -1.807 1.00 32.41 H new ATOM 0 HA THR A 5 7.894 11.827 -2.759 1.00 52.42 H new ATOM 0 HB THR A 5 8.528 13.163 -4.877 1.00 3.40 H new ATOM 0 HG1 THR A 5 7.223 15.219 -4.826 1.00 32.32 H new ATOM 0 HG21 THR A 5 6.196 13.254 -5.679 1.00 21.02 H new ATOM 0 HG22 THR A 5 6.469 11.766 -4.741 1.00 21.02 H new ATOM 0 HG23 THR A 5 5.603 13.136 -4.005 1.00 21.02 H new ATOM 90 N TYR A 6 10.135 11.985 -1.885 1.00 11.55 N ATOM 91 CA TYR A 6 11.539 11.986 -1.510 1.00 32.24 C ATOM 92 C TYR A 6 12.407 11.418 -2.634 1.00 72.04 C ATOM 93 O TYR A 6 13.478 11.948 -2.925 1.00 0.34 O ATOM 94 CB TYR A 6 11.649 11.073 -0.287 1.00 12.35 C ATOM 95 CG TYR A 6 12.758 11.471 0.689 1.00 42.21 C ATOM 96 CD1 TYR A 6 12.786 12.744 1.221 1.00 53.44 C ATOM 97 CD2 TYR A 6 13.732 10.557 1.037 1.00 33.22 C ATOM 98 CE1 TYR A 6 13.830 13.119 2.139 1.00 71.03 C ATOM 99 CE2 TYR A 6 14.776 10.931 1.955 1.00 11.43 C ATOM 100 CZ TYR A 6 14.774 12.194 2.461 1.00 75.03 C ATOM 101 OH TYR A 6 15.760 12.548 3.328 1.00 73.32 O ATOM 0 H TYR A 6 9.640 11.117 -1.681 1.00 11.55 H new ATOM 0 HA TYR A 6 11.881 13.001 -1.307 1.00 32.24 H new ATOM 0 HB2 TYR A 6 10.696 11.075 0.242 1.00 12.35 H new ATOM 0 HB3 TYR A 6 11.825 10.051 -0.624 1.00 12.35 H new ATOM 0 HD1 TYR A 6 12.024 13.460 0.949 1.00 53.44 H new ATOM 0 HD2 TYR A 6 13.711 9.561 0.620 1.00 33.22 H new ATOM 0 HE1 TYR A 6 13.863 14.112 2.562 1.00 71.03 H new ATOM 0 HE2 TYR A 6 15.544 10.225 2.236 1.00 11.43 H new ATOM 0 HH TYR A 6 16.362 11.787 3.467 1.00 73.32 H new ATOM 111 N ASN A 7 11.912 10.347 -3.237 1.00 61.12 N ATOM 112 CA ASN A 7 12.629 9.701 -4.324 1.00 1.43 C ATOM 113 C ASN A 7 12.003 10.113 -5.658 1.00 34.54 C ATOM 114 O ASN A 7 12.542 10.961 -6.366 1.00 5.23 O ATOM 115 CB ASN A 7 12.544 8.178 -4.211 1.00 64.02 C ATOM 116 CG ASN A 7 13.911 7.576 -3.881 1.00 65.40 C ATOM 117 OD1 ASN A 7 14.832 7.584 -4.682 1.00 31.42 O ATOM 118 ND2 ASN A 7 13.992 7.054 -2.660 1.00 44.42 N ATOM 0 H ASN A 7 11.023 9.910 -2.994 1.00 61.12 H new ATOM 0 HA ASN A 7 13.673 10.008 -4.269 1.00 1.43 H new ATOM 0 HB2 ASN A 7 11.827 7.907 -3.437 1.00 64.02 H new ATOM 0 HB3 ASN A 7 12.175 7.760 -5.148 1.00 64.02 H new ATOM 0 HD21 ASN A 7 14.863 6.627 -2.345 1.00 44.42 H new ATOM 0 HD22 ASN A 7 13.183 7.081 -2.039 1.00 44.42 H new ATOM 125 N GLY A 8 10.872 9.491 -5.960 1.00 41.53 N ATOM 126 CA GLY A 8 10.166 9.782 -7.197 1.00 4.13 C ATOM 127 C GLY A 8 8.774 9.147 -7.196 1.00 24.01 C ATOM 128 O GLY A 8 8.237 8.819 -8.253 1.00 1.13 O ATOM 0 H GLY A 8 10.428 8.788 -5.370 1.00 41.53 H new ATOM 0 HA2 GLY A 8 10.077 10.861 -7.324 1.00 4.13 H new ATOM 0 HA3 GLY A 8 10.740 9.407 -8.044 1.00 4.13 H new ATOM 132 N ILE A 9 8.230 8.992 -5.998 1.00 2.31 N ATOM 133 CA ILE A 9 6.911 8.402 -5.846 1.00 1.34 C ATOM 134 C ILE A 9 6.326 8.815 -4.494 1.00 33.25 C ATOM 135 O ILE A 9 7.058 8.975 -3.519 1.00 4.43 O ATOM 136 CB ILE A 9 6.975 6.888 -6.052 1.00 33.42 C ATOM 137 CG1 ILE A 9 7.962 6.242 -5.077 1.00 13.41 C ATOM 138 CG2 ILE A 9 7.300 6.546 -7.507 1.00 61.42 C ATOM 139 CD1 ILE A 9 7.229 5.613 -3.890 1.00 55.44 C ATOM 0 H ILE A 9 8.679 9.265 -5.124 1.00 2.31 H new ATOM 0 HA ILE A 9 6.235 8.776 -6.614 1.00 1.34 H new ATOM 0 HB ILE A 9 5.991 6.473 -5.835 1.00 33.42 H new ATOM 0 HG12 ILE A 9 8.544 5.480 -5.595 1.00 13.41 H new ATOM 0 HG13 ILE A 9 8.667 6.992 -4.718 1.00 13.41 H new ATOM 0 HG21 ILE A 9 7.340 5.463 -7.626 1.00 61.42 H new ATOM 0 HG22 ILE A 9 6.527 6.955 -8.158 1.00 61.42 H new ATOM 0 HG23 ILE A 9 8.265 6.976 -7.775 1.00 61.42 H new ATOM 0 HD11 ILE A 9 7.954 5.161 -3.213 1.00 55.44 H new ATOM 0 HD12 ILE A 9 6.668 6.382 -3.360 1.00 55.44 H new ATOM 0 HD13 ILE A 9 6.543 4.847 -4.251 1.00 55.44 H new ATOM 151 N THR A 10 5.011 8.975 -4.478 1.00 75.51 N ATOM 152 CA THR A 10 4.318 9.365 -3.262 1.00 3.22 C ATOM 153 C THR A 10 4.101 8.150 -2.358 1.00 1.10 C ATOM 154 O THR A 10 3.611 7.116 -2.809 1.00 64.12 O ATOM 155 CB THR A 10 3.018 10.065 -3.662 1.00 11.01 C ATOM 156 OG1 THR A 10 3.272 11.443 -3.405 1.00 43.55 O ATOM 157 CG2 THR A 10 1.856 9.721 -2.728 1.00 21.42 C ATOM 0 H THR A 10 4.407 8.841 -5.289 1.00 75.51 H new ATOM 0 HA THR A 10 4.913 10.065 -2.675 1.00 3.22 H new ATOM 0 HB THR A 10 2.757 9.788 -4.684 1.00 11.01 H new ATOM 0 HG1 THR A 10 2.549 11.985 -3.784 1.00 43.55 H new ATOM 0 HG21 THR A 10 0.958 10.244 -3.057 1.00 21.42 H new ATOM 0 HG22 THR A 10 1.678 8.646 -2.749 1.00 21.42 H new ATOM 0 HG23 THR A 10 2.103 10.028 -1.712 1.00 21.42 H new ATOM 165 N TYR A 11 4.476 8.315 -1.098 1.00 42.31 N ATOM 166 CA TYR A 11 4.329 7.245 -0.127 1.00 33.32 C ATOM 167 C TYR A 11 3.015 7.382 0.645 1.00 73.30 C ATOM 168 O TYR A 11 2.140 6.522 0.547 1.00 44.12 O ATOM 169 CB TYR A 11 5.497 7.396 0.849 1.00 45.42 C ATOM 170 CG TYR A 11 6.826 7.751 0.178 1.00 71.01 C ATOM 171 CD1 TYR A 11 7.075 7.344 -1.117 1.00 43.10 C ATOM 172 CD2 TYR A 11 7.775 8.478 0.868 1.00 61.13 C ATOM 173 CE1 TYR A 11 8.326 7.678 -1.748 1.00 73.24 C ATOM 174 CE2 TYR A 11 9.025 8.812 0.236 1.00 25.43 C ATOM 175 CZ TYR A 11 9.239 8.395 -1.041 1.00 1.04 C ATOM 176 OH TYR A 11 10.420 8.710 -1.637 1.00 1.20 O ATOM 0 H TYR A 11 4.882 9.174 -0.727 1.00 42.31 H new ATOM 0 HA TYR A 11 4.323 6.275 -0.624 1.00 33.32 H new ATOM 0 HB2 TYR A 11 5.251 8.169 1.577 1.00 45.42 H new ATOM 0 HB3 TYR A 11 5.618 6.464 1.402 1.00 45.42 H new ATOM 0 HD1 TYR A 11 6.332 6.775 -1.657 1.00 43.10 H new ATOM 0 HD2 TYR A 11 7.580 8.796 1.881 1.00 61.13 H new ATOM 0 HE1 TYR A 11 8.534 7.366 -2.761 1.00 73.24 H new ATOM 0 HE2 TYR A 11 9.776 9.381 0.764 1.00 25.43 H new ATOM 0 HH TYR A 11 11.115 8.090 -1.333 1.00 1.20 H new ATOM 186 N GLU A 12 2.917 8.469 1.395 1.00 12.34 N ATOM 187 CA GLU A 12 1.724 8.730 2.183 1.00 22.15 C ATOM 188 C GLU A 12 0.660 9.415 1.324 1.00 14.14 C ATOM 189 O GLU A 12 0.957 9.911 0.239 1.00 65.11 O ATOM 190 CB GLU A 12 2.056 9.570 3.419 1.00 71.34 C ATOM 191 CG GLU A 12 2.201 11.048 3.054 1.00 53.44 C ATOM 192 CD GLU A 12 2.459 11.898 4.300 1.00 70.04 C ATOM 193 OE1 GLU A 12 3.598 11.954 4.787 1.00 71.23 O ATOM 194 OE2 GLU A 12 1.425 12.516 4.762 1.00 23.42 O ATOM 0 H GLU A 12 3.644 9.180 1.474 1.00 12.34 H new ATOM 0 HA GLU A 12 1.325 7.777 2.529 1.00 22.15 H new ATOM 0 HB2 GLU A 12 1.271 9.451 4.165 1.00 71.34 H new ATOM 0 HB3 GLU A 12 2.981 9.211 3.870 1.00 71.34 H new ATOM 0 HG2 GLU A 12 3.022 11.173 2.348 1.00 53.44 H new ATOM 0 HG3 GLU A 12 1.296 11.393 2.555 1.00 53.44 H new ATOM 202 N GLY A 13 -0.560 9.421 1.843 1.00 63.02 N ATOM 203 CA GLY A 13 -1.670 10.037 1.137 1.00 52.22 C ATOM 204 C GLY A 13 -2.980 9.302 1.427 1.00 13.13 C ATOM 205 O GLY A 13 -3.020 8.407 2.270 1.00 13.00 O ATOM 0 H GLY A 13 -0.803 9.009 2.744 1.00 63.02 H new ATOM 0 HA2 GLY A 13 -1.761 11.081 1.436 1.00 52.22 H new ATOM 0 HA3 GLY A 13 -1.474 10.028 0.065 1.00 52.22 H new ATOM 209 N GLY A 14 -4.020 9.708 0.713 1.00 20.52 N ATOM 210 CA GLY A 14 -5.328 9.099 0.884 1.00 72.42 C ATOM 211 C GLY A 14 -5.430 7.788 0.100 1.00 4.34 C ATOM 212 O GLY A 14 -4.787 7.629 -0.936 1.00 43.31 O ATOM 0 H GLY A 14 -3.983 10.451 0.015 1.00 20.52 H new ATOM 0 HA2 GLY A 14 -5.509 8.909 1.942 1.00 72.42 H new ATOM 0 HA3 GLY A 14 -6.101 9.789 0.547 1.00 72.42 H new ATOM 216 N GLY A 15 -6.242 6.883 0.626 1.00 2.10 N ATOM 217 CA GLY A 15 -6.436 5.592 -0.011 1.00 64.41 C ATOM 218 C GLY A 15 -7.610 4.840 0.619 1.00 40.00 C ATOM 219 O GLY A 15 -8.669 4.711 0.007 1.00 61.52 O ATOM 0 H GLY A 15 -6.773 7.018 1.486 1.00 2.10 H new ATOM 0 HA2 GLY A 15 -6.619 5.732 -1.076 1.00 64.41 H new ATOM 0 HA3 GLY A 15 -5.527 4.997 0.081 1.00 64.41 H new ATOM 223 N GLY A 16 -7.383 4.364 1.834 1.00 2.25 N ATOM 224 CA GLY A 16 -8.409 3.629 2.554 1.00 1.02 C ATOM 225 C GLY A 16 -9.777 4.295 2.391 1.00 21.30 C ATOM 226 O GLY A 16 -9.860 5.481 2.078 1.00 54.24 O ATOM 0 H GLY A 16 -6.503 4.473 2.338 1.00 2.25 H new ATOM 0 HA2 GLY A 16 -8.453 2.604 2.186 1.00 1.02 H new ATOM 0 HA3 GLY A 16 -8.150 3.577 3.611 1.00 1.02 H new ATOM 230 N SER A 17 -10.815 3.502 2.611 1.00 72.31 N ATOM 231 CA SER A 17 -12.175 3.999 2.492 1.00 13.32 C ATOM 232 C SER A 17 -12.422 5.100 3.526 1.00 21.10 C ATOM 233 O SER A 17 -11.785 5.122 4.578 1.00 11.31 O ATOM 234 CB SER A 17 -13.192 2.870 2.667 1.00 72.43 C ATOM 235 OG SER A 17 -13.227 2.003 1.536 1.00 24.11 O ATOM 0 H SER A 17 -10.742 2.518 2.871 1.00 72.31 H new ATOM 0 HA SER A 17 -12.301 4.413 1.492 1.00 13.32 H new ATOM 0 HB2 SER A 17 -12.944 2.294 3.558 1.00 72.43 H new ATOM 0 HB3 SER A 17 -14.182 3.296 2.828 1.00 72.43 H new ATOM 0 HG SER A 17 -13.887 1.295 1.687 1.00 24.11 H new ATOM 241 N ALA A 18 -13.348 5.986 3.190 1.00 3.22 N ATOM 242 CA ALA A 18 -13.686 7.087 4.076 1.00 34.12 C ATOM 243 C ALA A 18 -14.181 6.527 5.411 1.00 13.44 C ATOM 244 O ALA A 18 -14.009 7.157 6.454 1.00 34.32 O ATOM 245 CB ALA A 18 -14.724 7.986 3.400 1.00 22.23 C ATOM 0 H ALA A 18 -13.875 5.964 2.317 1.00 3.22 H new ATOM 0 HA ALA A 18 -12.808 7.699 4.280 1.00 34.12 H new ATOM 0 HB1 ALA A 18 -14.978 8.812 4.064 1.00 22.23 H new ATOM 0 HB2 ALA A 18 -14.313 8.381 2.471 1.00 22.23 H new ATOM 0 HB3 ALA A 18 -15.621 7.406 3.183 1.00 22.23 H new ATOM 251 N ALA A 19 -14.786 5.351 5.336 1.00 70.01 N ATOM 252 CA ALA A 19 -15.307 4.700 6.526 1.00 71.53 C ATOM 253 C ALA A 19 -14.177 4.524 7.542 1.00 61.42 C ATOM 254 O ALA A 19 -14.428 4.403 8.740 1.00 62.31 O ATOM 255 CB ALA A 19 -15.954 3.369 6.137 1.00 33.32 C ATOM 0 H ALA A 19 -14.927 4.832 4.469 1.00 70.01 H new ATOM 0 HA ALA A 19 -16.077 5.313 6.993 1.00 71.53 H new ATOM 0 HB1 ALA A 19 -16.345 2.880 7.029 1.00 33.32 H new ATOM 0 HB2 ALA A 19 -16.769 3.552 5.437 1.00 33.32 H new ATOM 0 HB3 ALA A 19 -15.209 2.726 5.668 1.00 33.32 H new ATOM 261 N GLU A 20 -12.957 4.515 7.026 1.00 25.21 N ATOM 262 CA GLU A 20 -11.787 4.356 7.874 1.00 60.35 C ATOM 263 C GLU A 20 -11.904 5.246 9.113 1.00 73.54 C ATOM 264 O GLU A 20 -11.341 4.934 10.161 1.00 60.33 O ATOM 265 CB GLU A 20 -10.503 4.661 7.099 1.00 32.42 C ATOM 266 CG GLU A 20 -10.336 6.166 6.885 1.00 15.30 C ATOM 267 CD GLU A 20 -8.958 6.488 6.305 1.00 4.34 C ATOM 268 OE1 GLU A 20 -8.024 5.684 6.443 1.00 70.11 O ATOM 269 OE2 GLU A 20 -8.875 7.620 5.692 1.00 4.45 O ATOM 0 H GLU A 20 -12.753 4.615 6.032 1.00 25.21 H new ATOM 0 HA GLU A 20 -11.738 3.317 8.201 1.00 60.35 H new ATOM 0 HB2 GLU A 20 -9.644 4.270 7.644 1.00 32.42 H new ATOM 0 HB3 GLU A 20 -10.527 4.153 6.135 1.00 32.42 H new ATOM 0 HG2 GLU A 20 -11.112 6.529 6.211 1.00 15.30 H new ATOM 0 HG3 GLU A 20 -10.467 6.688 7.833 1.00 15.30 H new ATOM 277 N ALA A 21 -12.640 6.336 8.952 1.00 63.25 N ATOM 278 CA ALA A 21 -12.838 7.273 10.044 1.00 30.11 C ATOM 279 C ALA A 21 -13.273 6.507 11.295 1.00 73.42 C ATOM 280 O ALA A 21 -12.505 6.378 12.247 1.00 73.31 O ATOM 281 CB ALA A 21 -13.857 8.335 9.627 1.00 10.21 C ATOM 0 H ALA A 21 -13.106 6.591 8.081 1.00 63.25 H new ATOM 0 HA ALA A 21 -11.907 7.789 10.280 1.00 30.11 H new ATOM 0 HB1 ALA A 21 -14.006 9.038 10.446 1.00 10.21 H new ATOM 0 HB2 ALA A 21 -13.488 8.870 8.752 1.00 10.21 H new ATOM 0 HB3 ALA A 21 -14.805 7.854 9.385 1.00 10.21 H new ATOM 287 N TYR A 22 -14.504 6.018 11.252 1.00 11.11 N ATOM 288 CA TYR A 22 -15.051 5.268 12.370 1.00 1.00 C ATOM 289 C TYR A 22 -14.324 3.933 12.542 1.00 32.50 C ATOM 290 O TYR A 22 -14.009 3.533 13.662 1.00 75.21 O ATOM 291 CB TYR A 22 -16.515 4.997 12.020 1.00 73.21 C ATOM 292 CG TYR A 22 -16.735 3.716 11.212 1.00 11.30 C ATOM 293 CD1 TYR A 22 -16.597 2.485 11.820 1.00 71.34 C ATOM 294 CD2 TYR A 22 -17.071 3.793 9.876 1.00 73.43 C ATOM 295 CE1 TYR A 22 -16.804 1.279 11.059 1.00 1.52 C ATOM 296 CE2 TYR A 22 -17.278 2.587 9.115 1.00 12.43 C ATOM 297 CZ TYR A 22 -17.134 1.390 9.745 1.00 53.34 C ATOM 298 OH TYR A 22 -17.330 0.252 9.026 1.00 3.04 O ATOM 0 H TYR A 22 -15.138 6.127 10.460 1.00 11.11 H new ATOM 0 HA TYR A 22 -14.940 5.828 13.299 1.00 1.00 H new ATOM 0 HB2 TYR A 22 -17.093 4.937 12.942 1.00 73.21 H new ATOM 0 HB3 TYR A 22 -16.905 5.843 11.454 1.00 73.21 H new ATOM 0 HD1 TYR A 22 -16.334 2.425 12.866 1.00 71.34 H new ATOM 0 HD2 TYR A 22 -17.179 4.757 9.401 1.00 73.43 H new ATOM 0 HE1 TYR A 22 -16.699 0.309 11.522 1.00 1.52 H new ATOM 0 HE2 TYR A 22 -17.541 2.632 8.069 1.00 12.43 H new ATOM 0 HH TYR A 22 -17.561 0.484 8.102 1.00 3.04 H new ATOM 308 N ALA A 23 -14.079 3.279 11.416 1.00 51.33 N ATOM 309 CA ALA A 23 -13.395 1.997 11.428 1.00 54.23 C ATOM 310 C ALA A 23 -12.207 2.067 12.389 1.00 71.31 C ATOM 311 O ALA A 23 -11.973 1.138 13.161 1.00 72.03 O ATOM 312 CB ALA A 23 -12.973 1.630 10.004 1.00 41.53 C ATOM 0 H ALA A 23 -14.342 3.613 10.489 1.00 51.33 H new ATOM 0 HA ALA A 23 -14.060 1.210 11.783 1.00 54.23 H new ATOM 0 HB1 ALA A 23 -12.460 0.668 10.013 1.00 41.53 H new ATOM 0 HB2 ALA A 23 -13.856 1.564 9.368 1.00 41.53 H new ATOM 0 HB3 ALA A 23 -12.302 2.396 9.615 1.00 41.53 H new ATOM 318 N LYS A 24 -11.488 3.177 12.311 1.00 62.44 N ATOM 319 CA LYS A 24 -10.329 3.380 13.164 1.00 74.50 C ATOM 320 C LYS A 24 -10.772 3.367 14.629 1.00 41.25 C ATOM 321 O LYS A 24 -10.133 2.735 15.468 1.00 11.14 O ATOM 322 CB LYS A 24 -9.581 4.651 12.758 1.00 32.13 C ATOM 323 CG LYS A 24 -8.132 4.614 13.248 1.00 12.44 C ATOM 324 CD LYS A 24 -7.261 3.763 12.322 1.00 53.41 C ATOM 325 CE LYS A 24 -6.036 4.548 11.848 1.00 74.15 C ATOM 326 NZ LYS A 24 -4.824 4.104 12.571 1.00 33.53 N ATOM 0 H LYS A 24 -11.686 3.946 11.670 1.00 62.44 H new ATOM 0 HA LYS A 24 -9.616 2.565 13.039 1.00 74.50 H new ATOM 0 HB2 LYS A 24 -9.599 4.757 11.673 1.00 32.13 H new ATOM 0 HB3 LYS A 24 -10.087 5.523 13.172 1.00 32.13 H new ATOM 0 HG2 LYS A 24 -7.735 5.628 13.296 1.00 12.44 H new ATOM 0 HG3 LYS A 24 -8.097 4.209 14.260 1.00 12.44 H new ATOM 0 HD2 LYS A 24 -6.940 2.862 12.845 1.00 53.41 H new ATOM 0 HD3 LYS A 24 -7.846 3.440 11.461 1.00 53.41 H new ATOM 0 HE2 LYS A 24 -5.899 4.407 10.776 1.00 74.15 H new ATOM 0 HE3 LYS A 24 -6.194 5.614 12.012 1.00 74.15 H new ATOM 0 HZ1 LYS A 24 -4.002 4.647 12.237 1.00 33.53 H new ATOM 0 HZ2 LYS A 24 -4.951 4.261 13.591 1.00 33.53 H new ATOM 0 HZ3 LYS A 24 -4.665 3.092 12.394 1.00 33.53 H new ATOM 339 N ARG A 25 -11.862 4.073 14.890 1.00 73.00 N ATOM 340 CA ARG A 25 -12.398 4.151 16.239 1.00 43.25 C ATOM 341 C ARG A 25 -12.736 2.752 16.757 1.00 1.13 C ATOM 342 O ARG A 25 -12.495 2.444 17.923 1.00 30.34 O ATOM 343 CB ARG A 25 -13.655 5.022 16.282 1.00 32.42 C ATOM 344 CG ARG A 25 -13.326 6.478 15.948 1.00 61.11 C ATOM 345 CD ARG A 25 -12.600 7.157 17.111 1.00 23.30 C ATOM 346 NE ARG A 25 -13.575 7.854 17.979 1.00 40.35 N ATOM 347 CZ ARG A 25 -13.263 8.887 18.790 1.00 51.32 C ATOM 348 NH1 ARG A 25 -11.997 9.352 18.851 1.00 11.05 N ATOM 349 NH2 ARG A 25 -14.215 9.436 19.522 1.00 25.10 N ATOM 0 H ARG A 25 -12.389 4.596 14.191 1.00 73.00 H new ATOM 0 HA ARG A 25 -11.636 4.602 16.874 1.00 43.25 H new ATOM 0 HB2 ARG A 25 -14.390 4.640 15.574 1.00 32.42 H new ATOM 0 HB3 ARG A 25 -14.107 4.966 17.272 1.00 32.42 H new ATOM 0 HG2 ARG A 25 -12.704 6.518 15.054 1.00 61.11 H new ATOM 0 HG3 ARG A 25 -14.245 7.020 15.722 1.00 61.11 H new ATOM 0 HD2 ARG A 25 -12.050 6.415 17.690 1.00 23.30 H new ATOM 0 HD3 ARG A 25 -11.868 7.868 16.728 1.00 23.30 H new ATOM 0 HE ARG A 25 -14.543 7.534 17.964 1.00 40.35 H new ATOM 0 HH11 ARG A 25 -11.268 8.922 18.282 1.00 11.05 H new ATOM 0 HH12 ARG A 25 -11.770 10.133 19.466 1.00 11.05 H new ATOM 0 HH21 ARG A 25 -15.169 9.079 19.469 1.00 25.10 H new ATOM 0 HH22 ARG A 25 -13.996 10.217 20.140 1.00 25.10 H new ATOM 362 N ILE A 26 -13.289 1.943 15.866 1.00 62.11 N ATOM 363 CA ILE A 26 -13.663 0.584 16.219 1.00 25.22 C ATOM 364 C ILE A 26 -12.446 -0.140 16.800 1.00 33.21 C ATOM 365 O ILE A 26 -12.452 -0.534 17.965 1.00 32.52 O ATOM 366 CB ILE A 26 -14.287 -0.129 15.018 1.00 32.43 C ATOM 367 CG1 ILE A 26 -15.294 0.776 14.306 1.00 43.15 C ATOM 368 CG2 ILE A 26 -14.911 -1.463 15.436 1.00 11.51 C ATOM 369 CD1 ILE A 26 -16.140 1.555 15.314 1.00 54.30 C ATOM 0 H ILE A 26 -13.487 2.202 14.900 1.00 62.11 H new ATOM 0 HA ILE A 26 -14.431 0.589 16.992 1.00 25.22 H new ATOM 0 HB ILE A 26 -13.494 -0.353 14.304 1.00 32.43 H new ATOM 0 HG12 ILE A 26 -14.766 1.472 13.655 1.00 43.15 H new ATOM 0 HG13 ILE A 26 -15.943 0.174 13.670 1.00 43.15 H new ATOM 0 HG21 ILE A 26 -15.348 -1.950 14.564 1.00 11.51 H new ATOM 0 HG22 ILE A 26 -14.142 -2.106 15.863 1.00 11.51 H new ATOM 0 HG23 ILE A 26 -15.688 -1.284 16.179 1.00 11.51 H new ATOM 0 HD11 ILE A 26 -16.847 2.190 14.781 1.00 54.30 H new ATOM 0 HD12 ILE A 26 -16.686 0.856 15.948 1.00 54.30 H new ATOM 0 HD13 ILE A 26 -15.490 2.174 15.932 1.00 54.30 H new ATOM 381 N ALA A 27 -11.432 -0.293 15.961 1.00 34.32 N ATOM 382 CA ALA A 27 -10.212 -0.963 16.377 1.00 63.02 C ATOM 383 C ALA A 27 -9.807 -0.461 17.764 1.00 5.31 C ATOM 384 O ALA A 27 -9.522 -1.257 18.658 1.00 44.44 O ATOM 385 CB ALA A 27 -9.120 -0.730 15.331 1.00 61.34 C ATOM 0 H ALA A 27 -11.430 0.036 14.995 1.00 34.32 H new ATOM 0 HA ALA A 27 -10.370 -2.039 16.449 1.00 63.02 H new ATOM 0 HB1 ALA A 27 -8.204 -1.233 15.643 1.00 61.34 H new ATOM 0 HB2 ALA A 27 -9.445 -1.130 14.371 1.00 61.34 H new ATOM 0 HB3 ALA A 27 -8.932 0.339 15.233 1.00 61.34 H new ATOM 391 N GLU A 28 -9.794 0.857 17.901 1.00 43.03 N ATOM 392 CA GLU A 28 -9.428 1.475 19.164 1.00 32.00 C ATOM 393 C GLU A 28 -10.250 0.875 20.306 1.00 35.41 C ATOM 394 O GLU A 28 -9.694 0.307 21.245 1.00 61.13 O ATOM 395 CB GLU A 28 -9.603 2.994 19.102 1.00 23.33 C ATOM 396 CG GLU A 28 -8.538 3.632 18.208 1.00 72.04 C ATOM 397 CD GLU A 28 -7.985 4.911 18.840 1.00 32.43 C ATOM 398 OE1 GLU A 28 -8.289 6.017 18.369 1.00 30.25 O ATOM 399 OE2 GLU A 28 -7.214 4.726 19.858 1.00 13.10 O ATOM 0 H GLU A 28 -10.031 1.514 17.158 1.00 43.03 H new ATOM 0 HA GLU A 28 -8.374 1.271 19.354 1.00 32.00 H new ATOM 0 HB2 GLU A 28 -10.595 3.234 18.720 1.00 23.33 H new ATOM 0 HB3 GLU A 28 -9.538 3.413 20.106 1.00 23.33 H new ATOM 0 HG2 GLU A 28 -7.726 2.924 18.042 1.00 72.04 H new ATOM 0 HG3 GLU A 28 -8.967 3.860 17.232 1.00 72.04 H new ATOM 407 N ALA A 29 -11.562 1.020 20.189 1.00 50.53 N ATOM 408 CA ALA A 29 -12.466 0.500 21.200 1.00 75.33 C ATOM 409 C ALA A 29 -12.080 -0.944 21.528 1.00 12.25 C ATOM 410 O ALA A 29 -11.770 -1.261 22.676 1.00 72.33 O ATOM 411 CB ALA A 29 -13.909 0.619 20.704 1.00 32.24 C ATOM 0 H ALA A 29 -12.020 1.491 19.409 1.00 50.53 H new ATOM 0 HA ALA A 29 -12.388 1.080 22.120 1.00 75.33 H new ATOM 0 HB1 ALA A 29 -14.588 0.229 21.462 1.00 32.24 H new ATOM 0 HB2 ALA A 29 -14.143 1.666 20.512 1.00 32.24 H new ATOM 0 HB3 ALA A 29 -14.026 0.047 19.784 1.00 32.24 H new ATOM 417 N MET A 30 -12.111 -1.780 20.501 1.00 15.30 N ATOM 418 CA MET A 30 -11.768 -3.182 20.666 1.00 15.03 C ATOM 419 C MET A 30 -10.605 -3.350 21.646 1.00 60.14 C ATOM 420 O MET A 30 -10.715 -4.086 22.625 1.00 1.43 O ATOM 421 CB MET A 30 -11.385 -3.777 19.310 1.00 25.01 C ATOM 422 CG MET A 30 -12.582 -3.789 18.358 1.00 51.01 C ATOM 423 SD MET A 30 -12.145 -4.615 16.837 1.00 22.33 S ATOM 424 CE MET A 30 -13.773 -4.935 16.179 1.00 22.41 C ATOM 0 H MET A 30 -12.369 -1.513 19.551 1.00 15.30 H new ATOM 0 HA MET A 30 -12.636 -3.704 21.069 1.00 15.03 H new ATOM 0 HB2 MET A 30 -10.573 -3.198 18.871 1.00 25.01 H new ATOM 0 HB3 MET A 30 -11.014 -4.793 19.446 1.00 25.01 H new ATOM 0 HG2 MET A 30 -13.425 -4.296 18.827 1.00 51.01 H new ATOM 0 HG3 MET A 30 -12.900 -2.768 18.148 1.00 51.01 H new ATOM 0 HE1 MET A 30 -13.917 -6.010 16.072 1.00 22.41 H new ATOM 0 HE2 MET A 30 -14.525 -4.534 16.858 1.00 22.41 H new ATOM 0 HE3 MET A 30 -13.872 -4.456 15.205 1.00 22.41 H new ATOM 434 N ALA A 31 -9.517 -2.656 21.347 1.00 42.03 N ATOM 435 CA ALA A 31 -8.334 -2.719 22.188 1.00 30.25 C ATOM 436 C ALA A 31 -8.647 -2.090 23.548 1.00 65.03 C ATOM 437 O ALA A 31 -8.472 -0.887 23.734 1.00 53.35 O ATOM 438 CB ALA A 31 -7.166 -2.029 21.481 1.00 13.31 C ATOM 0 H ALA A 31 -9.430 -2.047 20.534 1.00 42.03 H new ATOM 0 HA ALA A 31 -8.042 -3.755 22.363 1.00 30.25 H new ATOM 0 HB1 ALA A 31 -6.279 -2.077 22.113 1.00 13.31 H new ATOM 0 HB2 ALA A 31 -6.965 -2.532 20.535 1.00 13.31 H new ATOM 0 HB3 ALA A 31 -7.420 -0.986 21.291 1.00 13.31 H new ATOM 444 N LYS A 32 -9.103 -2.932 24.463 1.00 62.41 N ATOM 445 CA LYS A 32 -9.441 -2.474 25.800 1.00 52.14 C ATOM 446 C LYS A 32 -8.156 -2.157 26.566 1.00 24.22 C ATOM 447 O LYS A 32 -7.905 -1.005 26.917 1.00 74.12 O ATOM 448 CB LYS A 32 -10.342 -3.491 26.503 1.00 60.11 C ATOM 449 CG LYS A 32 -10.990 -2.881 27.747 1.00 32.35 C ATOM 450 CD LYS A 32 -12.342 -2.250 27.408 1.00 31.22 C ATOM 451 CE LYS A 32 -12.162 -0.842 26.837 1.00 21.23 C ATOM 452 NZ LYS A 32 -13.237 0.054 27.319 1.00 61.21 N ATOM 0 H LYS A 32 -9.246 -3.929 24.305 1.00 62.41 H new ATOM 0 HA LYS A 32 -10.019 -1.551 25.752 1.00 52.14 H new ATOM 0 HB2 LYS A 32 -11.116 -3.833 25.816 1.00 60.11 H new ATOM 0 HB3 LYS A 32 -9.757 -4.366 26.785 1.00 60.11 H new ATOM 0 HG2 LYS A 32 -11.124 -3.652 28.506 1.00 32.35 H new ATOM 0 HG3 LYS A 32 -10.329 -2.126 28.173 1.00 32.35 H new ATOM 0 HD2 LYS A 32 -12.868 -2.875 26.686 1.00 31.22 H new ATOM 0 HD3 LYS A 32 -12.962 -2.207 28.303 1.00 31.22 H new ATOM 0 HE2 LYS A 32 -11.190 -0.445 27.131 1.00 21.23 H new ATOM 0 HE3 LYS A 32 -12.174 -0.881 25.748 1.00 21.23 H new ATOM 0 HZ1 LYS A 32 -13.100 1.005 26.922 1.00 61.21 H new ATOM 0 HZ2 LYS A 32 -14.160 -0.317 27.017 1.00 61.21 H new ATOM 0 HZ3 LYS A 32 -13.207 0.104 28.357 1.00 61.21 H new ATOM 465 N GLY A 33 -7.374 -3.200 26.804 1.00 72.40 N ATOM 466 CA GLY A 33 -6.120 -3.048 27.523 1.00 75.03 C ATOM 467 C GLY A 33 -5.169 -4.207 27.218 1.00 52.14 C ATOM 468 O GLY A 33 -4.681 -4.335 26.096 1.00 72.21 O ATOM 0 H GLY A 33 -7.585 -4.154 26.512 1.00 72.40 H new ATOM 0 HA2 GLY A 33 -5.650 -2.105 27.246 1.00 75.03 H new ATOM 0 HA3 GLY A 33 -6.314 -3.005 28.595 1.00 75.03 H new TER 472 GLY A 33