USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 233 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 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 165:sc= -0.0146 (180deg=-0.373) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0116 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0284 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.487 X(o=-0.49,f=0.0081) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 46:sc= 0.479 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 3.907 -2.115 -4.583 1.00 72.21 N ATOM 28 CA CYS A 3 5.132 -2.182 -5.370 1.00 23.32 C ATOM 29 C CYS A 3 6.317 -2.590 -4.497 1.00 52.45 C ATOM 30 O CYS A 3 6.262 -2.486 -3.272 1.00 31.55 O ATOM 31 CB CYS A 3 5.413 -0.833 -6.033 1.00 3.33 C ATOM 32 SG CYS A 3 5.252 0.594 -4.910 1.00 44.42 S ATOM 0 HA CYS A 3 4.996 -2.937 -6.144 1.00 23.32 H new ATOM 0 HB2 CYS A 3 6.422 -0.846 -6.445 1.00 3.33 H new ATOM 0 HB3 CYS A 3 4.728 -0.702 -6.871 1.00 3.33 H new ATOM 37 N ARG A 4 7.386 -3.052 -5.138 1.00 40.53 N ATOM 38 CA ARG A 4 8.583 -3.474 -4.421 1.00 34.14 C ATOM 39 C ARG A 4 9.406 -2.268 -3.979 1.00 32.42 C ATOM 40 O ARG A 4 9.676 -1.364 -4.769 1.00 71.00 O ATOM 41 CB ARG A 4 9.434 -4.391 -5.302 1.00 55.34 C ATOM 42 CG ARG A 4 8.623 -5.426 -6.066 1.00 2.03 C ATOM 43 CD ARG A 4 9.497 -6.226 -7.018 1.00 4.40 C ATOM 44 NE ARG A 4 9.862 -7.527 -6.464 1.00 40.22 N ATOM 45 CZ ARG A 4 9.021 -8.553 -6.384 1.00 0.30 C ATOM 46 NH1 ARG A 4 7.775 -8.428 -6.818 1.00 63.31 N1+ ATOM 47 NH2 ARG A 4 9.427 -9.705 -5.867 1.00 72.40 N ATOM 0 H ARG A 4 7.447 -3.143 -6.152 1.00 40.53 H new ATOM 0 HA ARG A 4 8.270 -4.023 -3.533 1.00 34.14 H new ATOM 0 HB2 ARG A 4 9.992 -3.782 -6.013 1.00 55.34 H new ATOM 0 HB3 ARG A 4 10.166 -4.904 -4.678 1.00 55.34 H new ATOM 0 HG2 ARG A 4 8.137 -6.101 -5.362 1.00 2.03 H new ATOM 0 HG3 ARG A 4 7.832 -4.928 -6.627 1.00 2.03 H new ATOM 0 HD2 ARG A 4 8.969 -6.369 -7.961 1.00 4.40 H new ATOM 0 HD3 ARG A 4 10.402 -5.660 -7.241 1.00 4.40 H new ATOM 0 HE ARG A 4 10.814 -7.655 -6.120 1.00 40.22 H new ATOM 0 HH11 ARG A 4 7.459 -7.543 -7.215 1.00 63.31 H new ATOM 0 HH12 ARG A 4 7.132 -9.217 -6.755 1.00 63.31 H new ATOM 0 HH21 ARG A 4 10.385 -9.804 -5.531 1.00 72.40 H new ATOM 0 HH22 ARG A 4 8.781 -10.492 -5.806 1.00 72.40 H new ATOM 61 N TYR A 5 9.802 -2.262 -2.711 1.00 12.35 N ATOM 62 CA TYR A 5 10.592 -1.166 -2.162 1.00 0.42 C ATOM 63 C TYR A 5 11.941 -1.060 -2.867 1.00 21.55 C ATOM 64 O TYR A 5 12.314 -1.933 -3.651 1.00 40.25 O ATOM 65 CB TYR A 5 10.802 -1.364 -0.659 1.00 44.45 C ATOM 66 CG TYR A 5 9.860 -0.547 0.196 1.00 32.11 C ATOM 67 CD1 TYR A 5 8.931 -1.166 1.025 1.00 2.41 C ATOM 68 CD2 TYR A 5 9.898 0.841 0.176 1.00 54.34 C ATOM 69 CE1 TYR A 5 8.068 -0.423 1.808 1.00 64.52 C ATOM 70 CE2 TYR A 5 9.039 1.591 0.956 1.00 50.21 C ATOM 71 CZ TYR A 5 8.126 0.953 1.771 1.00 45.44 C ATOM 72 OH TYR A 5 7.268 1.697 2.549 1.00 23.13 O ATOM 0 H TYR A 5 9.589 -3.004 -2.044 1.00 12.35 H new ATOM 0 HA TYR A 5 10.044 -0.238 -2.326 1.00 0.42 H new ATOM 0 HB2 TYR A 5 10.675 -2.420 -0.419 1.00 44.45 H new ATOM 0 HB3 TYR A 5 11.829 -1.101 -0.406 1.00 44.45 H new ATOM 0 HD1 TYR A 5 8.883 -2.244 1.058 1.00 2.41 H new ATOM 0 HD2 TYR A 5 10.612 1.343 -0.460 1.00 54.34 H new ATOM 0 HE1 TYR A 5 7.351 -0.919 2.446 1.00 64.52 H new ATOM 0 HE2 TYR A 5 9.082 2.670 0.928 1.00 50.21 H new ATOM 0 HH TYR A 5 7.441 2.651 2.406 1.00 23.13 H new ATOM 82 N LEU A 6 12.668 0.013 -2.580 1.00 32.24 N ATOM 83 CA LEU A 6 13.978 0.235 -3.184 1.00 72.41 C ATOM 84 C LEU A 6 14.791 -1.055 -3.207 1.00 64.43 C ATOM 85 O LEU A 6 14.843 -1.787 -2.218 1.00 61.20 O ATOM 86 CB LEU A 6 14.738 1.317 -2.418 1.00 2.51 C ATOM 87 CG LEU A 6 15.845 2.035 -3.192 1.00 43.01 C ATOM 88 CD1 LEU A 6 15.293 3.265 -3.896 1.00 54.24 C ATOM 89 CD2 LEU A 6 16.985 2.419 -2.260 1.00 52.12 C ATOM 0 H LEU A 6 12.373 0.744 -1.933 1.00 32.24 H new ATOM 0 HA LEU A 6 13.826 0.566 -4.211 1.00 72.41 H new ATOM 0 HB2 LEU A 6 14.021 2.062 -2.074 1.00 2.51 H new ATOM 0 HB3 LEU A 6 15.178 0.864 -1.530 1.00 2.51 H new ATOM 0 HG LEU A 6 16.234 1.353 -3.948 1.00 43.01 H new ATOM 0 HD11 LEU A 6 16.095 3.763 -4.441 1.00 54.24 H new ATOM 0 HD12 LEU A 6 14.512 2.965 -4.594 1.00 54.24 H new ATOM 0 HD13 LEU A 6 14.876 3.950 -3.158 1.00 54.24 H new ATOM 0 HD21 LEU A 6 17.763 2.929 -2.828 1.00 52.12 H new ATOM 0 HD22 LEU A 6 16.610 3.083 -1.481 1.00 52.12 H new ATOM 0 HD23 LEU A 6 17.399 1.521 -1.802 1.00 52.12 H new ATOM 101 N PHE A 7 15.428 -1.328 -4.341 1.00 41.05 N ATOM 102 CA PHE A 7 16.241 -2.529 -4.492 1.00 52.12 C ATOM 103 C PHE A 7 15.399 -3.785 -4.289 1.00 40.21 C ATOM 104 O PHE A 7 15.802 -4.709 -3.584 1.00 5.32 O ATOM 105 CB PHE A 7 17.403 -2.512 -3.496 1.00 60.43 C ATOM 106 CG PHE A 7 18.416 -1.440 -3.775 1.00 11.30 C ATOM 107 CD1 PHE A 7 18.545 -0.353 -2.926 1.00 13.42 C ATOM 108 CD2 PHE A 7 19.242 -1.519 -4.885 1.00 31.42 C ATOM 109 CE1 PHE A 7 19.475 0.637 -3.181 1.00 3.14 C ATOM 110 CE2 PHE A 7 20.175 -0.534 -5.145 1.00 13.15 C ATOM 111 CZ PHE A 7 20.293 0.546 -4.290 1.00 61.30 C ATOM 0 H PHE A 7 15.397 -0.733 -5.169 1.00 41.05 H new ATOM 0 HA PHE A 7 16.641 -2.542 -5.506 1.00 52.12 H new ATOM 0 HB2 PHE A 7 17.007 -2.373 -2.490 1.00 60.43 H new ATOM 0 HB3 PHE A 7 17.899 -3.482 -3.512 1.00 60.43 H new ATOM 0 HD1 PHE A 7 17.911 -0.278 -2.055 1.00 13.42 H new ATOM 0 HD2 PHE A 7 19.155 -2.361 -5.555 1.00 31.42 H new ATOM 0 HE1 PHE A 7 19.562 1.481 -2.513 1.00 3.14 H new ATOM 0 HE2 PHE A 7 20.811 -0.607 -6.015 1.00 13.15 H new ATOM 0 HZ PHE A 7 21.023 1.317 -4.489 1.00 61.30 H new ATOM 121 N GLY A 8 14.225 -3.811 -4.913 1.00 5.35 N ATOM 122 CA GLY A 8 13.344 -4.956 -4.787 1.00 71.54 C ATOM 123 C GLY A 8 13.637 -6.029 -5.818 1.00 51.24 C ATOM 124 O GLY A 8 12.942 -7.041 -5.886 1.00 35.43 O ATOM 0 H GLY A 8 13.869 -3.059 -5.503 1.00 5.35 H new ATOM 0 HA2 GLY A 8 13.444 -5.380 -3.788 1.00 71.54 H new ATOM 0 HA3 GLY A 8 12.310 -4.628 -4.892 1.00 71.54 H new ATOM 128 N GLY A 9 14.669 -5.805 -6.626 1.00 52.05 N ATOM 129 CA GLY A 9 15.032 -6.768 -7.649 1.00 44.25 C ATOM 130 C GLY A 9 13.986 -6.879 -8.739 1.00 50.22 C ATOM 131 O GLY A 9 13.544 -7.978 -9.078 1.00 4.32 O ATOM 0 H GLY A 9 15.260 -4.974 -6.590 1.00 52.05 H new ATOM 0 HA2 GLY A 9 15.985 -6.480 -8.093 1.00 44.25 H new ATOM 0 HA3 GLY A 9 15.177 -7.745 -7.188 1.00 44.25 H new ATOM 135 N CYS A 10 13.585 -5.738 -9.291 1.00 42.55 N ATOM 136 CA CYS A 10 12.582 -5.710 -10.349 1.00 13.14 C ATOM 137 C CYS A 10 13.223 -5.939 -11.714 1.00 3.32 C ATOM 138 O CYS A 10 14.443 -6.064 -11.826 1.00 4.52 O ATOM 139 CB CYS A 10 11.838 -4.373 -10.339 1.00 72.22 C ATOM 140 SG CYS A 10 12.839 -2.962 -10.910 1.00 32.34 S ATOM 0 H CYS A 10 13.940 -4.820 -9.023 1.00 42.55 H new ATOM 0 HA CYS A 10 11.871 -6.515 -10.163 1.00 13.14 H new ATOM 0 HB2 CYS A 10 10.954 -4.457 -10.970 1.00 72.22 H new ATOM 0 HB3 CYS A 10 11.489 -4.171 -9.326 1.00 72.22 H new ATOM 145 N LYS A 11 12.393 -5.993 -12.749 1.00 62.05 N ATOM 146 CA LYS A 11 12.878 -6.204 -14.109 1.00 32.33 C ATOM 147 C LYS A 11 12.332 -5.139 -15.054 1.00 12.44 C ATOM 148 O LYS A 11 13.022 -4.696 -15.972 1.00 12.21 O ATOM 149 CB LYS A 11 12.474 -7.595 -14.605 1.00 32.25 C ATOM 150 CG LYS A 11 13.349 -8.712 -14.063 1.00 34.31 C ATOM 151 CD LYS A 11 13.499 -9.841 -15.069 1.00 51.32 C ATOM 152 CE LYS A 11 12.470 -10.936 -14.836 1.00 2.34 C ATOM 153 NZ LYS A 11 11.083 -10.454 -15.079 1.00 12.24 N1+ ATOM 0 H LYS A 11 11.381 -5.894 -12.673 1.00 62.05 H new ATOM 0 HA LYS A 11 13.965 -6.129 -14.096 1.00 32.33 H new ATOM 0 HB2 LYS A 11 11.439 -7.786 -14.322 1.00 32.25 H new ATOM 0 HB3 LYS A 11 12.514 -7.609 -15.694 1.00 32.25 H new ATOM 0 HG2 LYS A 11 14.332 -8.315 -13.811 1.00 34.31 H new ATOM 0 HG3 LYS A 11 12.916 -9.100 -13.141 1.00 34.31 H new ATOM 0 HD2 LYS A 11 13.389 -9.446 -16.079 1.00 51.32 H new ATOM 0 HD3 LYS A 11 14.502 -10.262 -14.998 1.00 51.32 H new ATOM 0 HE2 LYS A 11 12.682 -11.779 -15.493 1.00 2.34 H new ATOM 0 HE3 LYS A 11 12.554 -11.301 -13.812 1.00 2.34 H new ATOM 0 HZ1 LYS A 11 10.442 -11.269 -15.161 1.00 12.24 H new ATOM 0 HZ2 LYS A 11 10.780 -9.853 -14.286 1.00 12.24 H new ATOM 0 HZ3 LYS A 11 11.056 -9.903 -15.961 1.00 12.24 H new ATOM 167 N THR A 12 11.090 -4.727 -14.821 1.00 33.34 N ATOM 168 CA THR A 12 10.452 -3.712 -15.649 1.00 74.44 C ATOM 169 C THR A 12 9.716 -2.687 -14.795 1.00 61.32 C ATOM 170 O THR A 12 9.463 -2.915 -13.612 1.00 33.41 O ATOM 171 CB THR A 12 9.459 -4.343 -16.645 1.00 12.12 C ATOM 172 OG1 THR A 12 8.538 -5.189 -15.947 1.00 74.21 O ATOM 173 CG2 THR A 12 10.194 -5.149 -17.705 1.00 74.35 C ATOM 0 H THR A 12 10.505 -5.082 -14.064 1.00 33.34 H new ATOM 0 HA THR A 12 11.246 -3.213 -16.205 1.00 74.44 H new ATOM 0 HB THR A 12 8.912 -3.540 -17.138 1.00 12.12 H new ATOM 0 HG1 THR A 12 7.909 -5.585 -16.586 1.00 74.21 H new ATOM 0 HG21 THR A 12 9.472 -5.585 -18.396 1.00 74.35 H new ATOM 0 HG22 THR A 12 10.873 -4.496 -18.253 1.00 74.35 H new ATOM 0 HG23 THR A 12 10.764 -5.945 -17.226 1.00 74.35 H new ATOM 181 N THR A 13 9.373 -1.555 -15.403 1.00 12.45 N ATOM 182 CA THR A 13 8.666 -0.493 -14.696 1.00 60.12 C ATOM 183 C THR A 13 7.340 -0.994 -14.138 1.00 14.34 C ATOM 184 O THR A 13 6.904 -0.565 -13.070 1.00 4.41 O ATOM 185 CB THR A 13 8.400 0.713 -15.618 1.00 4.15 C ATOM 186 OG1 THR A 13 9.481 0.870 -16.544 1.00 13.34 O ATOM 187 CG2 THR A 13 8.233 1.988 -14.804 1.00 74.33 C ATOM 0 H THR A 13 9.573 -1.350 -16.382 1.00 12.45 H new ATOM 0 HA THR A 13 9.307 -0.178 -13.873 1.00 60.12 H new ATOM 0 HB THR A 13 7.477 0.527 -16.167 1.00 4.15 H new ATOM 0 HG1 THR A 13 9.303 1.637 -17.127 1.00 13.34 H new ATOM 0 HG21 THR A 13 8.046 2.826 -15.475 1.00 74.33 H new ATOM 0 HG22 THR A 13 7.391 1.876 -14.121 1.00 74.33 H new ATOM 0 HG23 THR A 13 9.142 2.176 -14.232 1.00 74.33 H new ATOM 195 N ALA A 14 6.702 -1.904 -14.865 1.00 74.14 N ATOM 196 CA ALA A 14 5.426 -2.465 -14.440 1.00 31.12 C ATOM 197 C ALA A 14 5.567 -3.212 -13.118 1.00 2.23 C ATOM 198 O ALA A 14 4.604 -3.345 -12.363 1.00 20.44 O ATOM 199 CB ALA A 14 4.872 -3.391 -15.513 1.00 54.25 C ATOM 0 H ALA A 14 7.048 -2.269 -15.752 1.00 74.14 H new ATOM 0 HA ALA A 14 4.728 -1.641 -14.290 1.00 31.12 H new ATOM 0 HB1 ALA A 14 3.919 -3.803 -15.182 1.00 54.25 H new ATOM 0 HB2 ALA A 14 4.724 -2.831 -16.436 1.00 54.25 H new ATOM 0 HB3 ALA A 14 5.576 -4.204 -15.691 1.00 54.25 H new ATOM 205 N ASP A 15 6.774 -3.696 -12.843 1.00 51.31 N ATOM 206 CA ASP A 15 7.041 -4.429 -11.611 1.00 42.14 C ATOM 207 C ASP A 15 6.917 -3.514 -10.396 1.00 72.54 C ATOM 208 O ASP A 15 6.591 -3.964 -9.298 1.00 75.32 O ATOM 209 CB ASP A 15 8.439 -5.050 -11.656 1.00 54.21 C ATOM 210 CG ASP A 15 8.594 -6.044 -12.790 1.00 61.12 C ATOM 211 OD1 ASP A 15 9.686 -6.638 -12.914 1.00 31.22 O ATOM 212 OD2 ASP A 15 7.624 -6.228 -13.555 1.00 3.21 O1- ATOM 0 H ASP A 15 7.582 -3.594 -13.457 1.00 51.31 H new ATOM 0 HA ASP A 15 6.300 -5.224 -11.522 1.00 42.14 H new ATOM 0 HB2 ASP A 15 9.181 -4.259 -11.766 1.00 54.21 H new ATOM 0 HB3 ASP A 15 8.642 -5.549 -10.709 1.00 54.21 H new ATOM 217 N CYS A 16 7.180 -2.228 -10.602 1.00 35.42 N ATOM 218 CA CYS A 16 7.099 -1.250 -9.525 1.00 2.32 C ATOM 219 C CYS A 16 5.943 -0.280 -9.755 1.00 74.44 C ATOM 220 O CYS A 16 5.299 -0.303 -10.805 1.00 24.54 O ATOM 221 CB CYS A 16 8.413 -0.474 -9.411 1.00 62.30 C ATOM 222 SG CYS A 16 9.903 -1.499 -9.639 1.00 35.11 S ATOM 0 H CYS A 16 7.451 -1.839 -11.505 1.00 35.42 H new ATOM 0 HA CYS A 16 6.920 -1.788 -8.594 1.00 2.32 H new ATOM 0 HB2 CYS A 16 8.417 0.324 -10.153 1.00 62.30 H new ATOM 0 HB3 CYS A 16 8.458 0.001 -8.431 1.00 62.30 H new ATOM 227 N CYS A 17 5.686 0.571 -8.768 1.00 13.54 N ATOM 228 CA CYS A 17 4.608 1.549 -8.862 1.00 70.01 C ATOM 229 C CYS A 17 5.124 2.876 -9.410 1.00 72.34 C ATOM 230 O CYS A 17 6.328 3.064 -9.582 1.00 23.21 O ATOM 231 CB CYS A 17 3.967 1.766 -7.489 1.00 42.31 C ATOM 232 SG CYS A 17 5.144 2.259 -6.189 1.00 12.11 S ATOM 0 H CYS A 17 6.210 0.604 -7.893 1.00 13.54 H new ATOM 0 HA CYS A 17 3.857 1.160 -9.549 1.00 70.01 H new ATOM 0 HB2 CYS A 17 3.197 2.532 -7.576 1.00 42.31 H new ATOM 0 HB3 CYS A 17 3.468 0.846 -7.183 1.00 42.31 H new ATOM 237 N LYS A 18 4.203 3.795 -9.684 1.00 24.14 N ATOM 238 CA LYS A 18 4.564 5.105 -10.211 1.00 34.03 C ATOM 239 C LYS A 18 5.643 5.760 -9.354 1.00 73.31 C ATOM 240 O LYS A 18 6.601 6.331 -9.875 1.00 12.41 O ATOM 241 CB LYS A 18 3.329 6.009 -10.274 1.00 30.01 C ATOM 242 CG LYS A 18 2.613 6.154 -8.942 1.00 32.43 C ATOM 243 CD LYS A 18 1.146 6.500 -9.133 1.00 21.22 C ATOM 244 CE LYS A 18 0.366 6.356 -7.835 1.00 4.12 C ATOM 245 NZ LYS A 18 -1.103 6.458 -8.056 1.00 52.51 N1+ ATOM 0 H LYS A 18 3.202 3.656 -9.550 1.00 24.14 H new ATOM 0 HA LYS A 18 4.960 4.967 -11.217 1.00 34.03 H new ATOM 0 HB2 LYS A 18 3.629 6.996 -10.625 1.00 30.01 H new ATOM 0 HB3 LYS A 18 2.632 5.607 -11.010 1.00 30.01 H new ATOM 0 HG2 LYS A 18 2.698 5.225 -8.379 1.00 32.43 H new ATOM 0 HG3 LYS A 18 3.097 6.931 -8.350 1.00 32.43 H new ATOM 0 HD2 LYS A 18 1.057 7.522 -9.501 1.00 21.22 H new ATOM 0 HD3 LYS A 18 0.713 5.849 -9.893 1.00 21.22 H new ATOM 0 HE2 LYS A 18 0.598 5.395 -7.377 1.00 4.12 H new ATOM 0 HE3 LYS A 18 0.682 7.128 -7.134 1.00 4.12 H new ATOM 0 HZ1 LYS A 18 -1.599 6.355 -7.148 1.00 52.51 H new ATOM 0 HZ2 LYS A 18 -1.328 7.385 -8.470 1.00 52.51 H new ATOM 0 HZ3 LYS A 18 -1.409 5.705 -8.705 1.00 52.51 H new ATOM 259 N HIS A 19 5.480 5.671 -8.038 1.00 24.55 N ATOM 260 CA HIS A 19 6.443 6.253 -7.109 1.00 30.43 C ATOM 261 C HIS A 19 7.856 5.770 -7.418 1.00 24.03 C ATOM 262 O HIS A 19 8.831 6.492 -7.203 1.00 24.22 O ATOM 263 CB HIS A 19 6.073 5.895 -5.668 1.00 23.21 C ATOM 264 CG HIS A 19 4.733 6.415 -5.247 1.00 60.12 C ATOM 265 ND1 HIS A 19 4.575 7.454 -4.355 1.00 2.41 N ATOM 266 CD2 HIS A 19 3.484 6.034 -5.604 1.00 4.12 C ATOM 267 CE1 HIS A 19 3.287 7.689 -4.179 1.00 25.42 C ATOM 268 NE2 HIS A 19 2.604 6.840 -4.925 1.00 51.34 N ATOM 0 H HIS A 19 4.692 5.202 -7.591 1.00 24.55 H new ATOM 0 HA HIS A 19 6.415 7.336 -7.226 1.00 30.43 H new ATOM 0 HB2 HIS A 19 6.084 4.811 -5.557 1.00 23.21 H new ATOM 0 HB3 HIS A 19 6.835 6.292 -4.997 1.00 23.21 H new ATOM 0 HD2 HIS A 19 3.228 5.244 -6.294 1.00 4.12 H new ATOM 0 HE1 HIS A 19 2.865 8.446 -3.535 1.00 25.42 H new ATOM 0 HE2 HIS A 19 1.587 6.791 -4.987 1.00 51.34 H new ATOM 276 N LEU A 20 7.962 4.546 -7.923 1.00 31.24 N ATOM 277 CA LEU A 20 9.257 3.966 -8.261 1.00 22.12 C ATOM 278 C LEU A 20 9.479 3.973 -9.770 1.00 64.53 C ATOM 279 O LEU A 20 8.558 4.238 -10.542 1.00 3.21 O ATOM 280 CB LEU A 20 9.354 2.536 -7.725 1.00 62.02 C ATOM 281 CG LEU A 20 9.030 2.351 -6.242 1.00 53.41 C ATOM 282 CD1 LEU A 20 8.450 0.968 -5.991 1.00 54.11 C ATOM 283 CD2 LEU A 20 10.274 2.572 -5.394 1.00 14.21 C ATOM 0 H LEU A 20 7.166 3.935 -8.108 1.00 31.24 H new ATOM 0 HA LEU A 20 10.033 4.574 -7.796 1.00 22.12 H new ATOM 0 HB2 LEU A 20 8.680 1.906 -8.305 1.00 62.02 H new ATOM 0 HB3 LEU A 20 10.365 2.170 -7.904 1.00 62.02 H new ATOM 0 HG LEU A 20 8.283 3.092 -5.957 1.00 53.41 H new ATOM 0 HD11 LEU A 20 8.226 0.855 -4.930 1.00 54.11 H new ATOM 0 HD12 LEU A 20 7.535 0.847 -6.571 1.00 54.11 H new ATOM 0 HD13 LEU A 20 9.173 0.210 -6.292 1.00 54.11 H new ATOM 0 HD21 LEU A 20 10.026 2.436 -4.341 1.00 14.21 H new ATOM 0 HD22 LEU A 20 11.042 1.854 -5.681 1.00 14.21 H new ATOM 0 HD23 LEU A 20 10.647 3.584 -5.551 1.00 14.21 H new ATOM 295 N GLY A 21 10.707 3.676 -10.184 1.00 44.12 N ATOM 296 CA GLY A 21 11.027 3.651 -11.599 1.00 63.11 C ATOM 297 C GLY A 21 12.030 2.569 -11.947 1.00 44.30 C ATOM 298 O GLY A 21 13.235 2.822 -12.000 1.00 41.21 O ATOM 0 H GLY A 21 11.486 3.452 -9.565 1.00 44.12 H new ATOM 0 HA2 GLY A 21 10.113 3.493 -12.172 1.00 63.11 H new ATOM 0 HA3 GLY A 21 11.426 4.621 -11.895 1.00 63.11 H new ATOM 302 N CYS A 22 11.536 1.359 -12.186 1.00 14.24 N ATOM 303 CA CYS A 22 12.396 0.234 -12.528 1.00 43.20 C ATOM 304 C CYS A 22 13.343 0.601 -13.667 1.00 1.04 C ATOM 305 O CYS A 22 12.908 0.897 -14.780 1.00 35.31 O ATOM 306 CB CYS A 22 11.552 -0.979 -12.924 1.00 21.13 C ATOM 307 SG CYS A 22 12.436 -2.568 -12.815 1.00 22.12 S ATOM 0 H CYS A 22 10.542 1.133 -12.149 1.00 14.24 H new ATOM 0 HA CYS A 22 12.991 -0.017 -11.650 1.00 43.20 H new ATOM 0 HB2 CYS A 22 10.672 -1.021 -12.283 1.00 21.13 H new ATOM 0 HB3 CYS A 22 11.196 -0.843 -13.945 1.00 21.13 H new ATOM 312 N ARG A 23 14.641 0.580 -13.380 1.00 62.52 N ATOM 313 CA ARG A 23 15.650 0.911 -14.379 1.00 60.32 C ATOM 314 C ARG A 23 16.083 -0.334 -15.148 1.00 33.44 C ATOM 315 O ARG A 23 16.174 -1.425 -14.584 1.00 1.02 O ATOM 316 CB ARG A 23 16.864 1.560 -13.713 1.00 32.15 C ATOM 317 CG ARG A 23 16.692 3.047 -13.451 1.00 4.34 C ATOM 318 CD ARG A 23 18.029 3.727 -13.199 1.00 32.31 C ATOM 319 NE ARG A 23 18.881 3.716 -14.386 1.00 33.20 N ATOM 320 CZ ARG A 23 19.892 4.556 -14.572 1.00 51.15 C ATOM 321 NH1 ARG A 23 20.178 5.470 -13.654 1.00 55.32 N1+ ATOM 322 NH2 ARG A 23 20.621 4.484 -15.678 1.00 61.52 N ATOM 0 H ARG A 23 15.018 0.337 -12.464 1.00 62.52 H new ATOM 0 HA ARG A 23 15.210 1.617 -15.083 1.00 60.32 H new ATOM 0 HB2 ARG A 23 17.063 1.054 -12.768 1.00 32.15 H new ATOM 0 HB3 ARG A 23 17.739 1.410 -14.346 1.00 32.15 H new ATOM 0 HG2 ARG A 23 16.201 3.513 -14.305 1.00 4.34 H new ATOM 0 HG3 ARG A 23 16.040 3.193 -12.589 1.00 4.34 H new ATOM 0 HD2 ARG A 23 17.858 4.757 -12.885 1.00 32.31 H new ATOM 0 HD3 ARG A 23 18.543 3.224 -12.379 1.00 32.31 H new ATOM 0 HE ARG A 23 18.688 3.025 -15.111 1.00 33.20 H new ATOM 0 HH11 ARG A 23 19.620 5.529 -12.802 1.00 55.32 H new ATOM 0 HH12 ARG A 23 20.956 6.114 -13.800 1.00 55.32 H new ATOM 0 HH21 ARG A 23 20.405 3.783 -16.386 1.00 61.52 H new ATOM 0 HH22 ARG A 23 21.398 5.130 -15.820 1.00 61.52 H new ATOM 336 N THR A 24 16.350 -0.163 -16.439 1.00 72.10 N ATOM 337 CA THR A 24 16.771 -1.273 -17.286 1.00 2.31 C ATOM 338 C THR A 24 18.267 -1.532 -17.146 1.00 22.43 C ATOM 339 O THR A 24 18.758 -2.599 -17.514 1.00 74.32 O ATOM 340 CB THR A 24 16.444 -1.004 -18.767 1.00 23.21 C ATOM 341 OG1 THR A 24 17.308 0.016 -19.282 1.00 73.23 O ATOM 342 CG2 THR A 24 14.994 -0.579 -18.933 1.00 15.22 C ATOM 0 H THR A 24 16.282 0.733 -16.921 1.00 72.10 H new ATOM 0 HA THR A 24 16.219 -2.153 -16.954 1.00 2.31 H new ATOM 0 HB THR A 24 16.601 -1.928 -19.324 1.00 23.21 H new ATOM 0 HG1 THR A 24 17.095 0.180 -20.224 1.00 73.23 H new ATOM 0 HG21 THR A 24 14.787 -0.395 -19.987 1.00 15.22 H new ATOM 0 HG22 THR A 24 14.339 -1.370 -18.568 1.00 15.22 H new ATOM 0 HG23 THR A 24 14.815 0.333 -18.363 1.00 15.22 H new ATOM 350 N ASP A 25 18.986 -0.551 -16.612 1.00 33.45 N ATOM 351 CA ASP A 25 20.426 -0.676 -16.421 1.00 42.45 C ATOM 352 C ASP A 25 20.748 -1.187 -15.020 1.00 55.24 C ATOM 353 O ASP A 25 21.640 -2.017 -14.841 1.00 14.42 O ATOM 354 CB ASP A 25 21.111 0.673 -16.656 1.00 32.54 C ATOM 355 CG ASP A 25 22.601 0.619 -16.382 1.00 51.25 C ATOM 356 OD1 ASP A 25 23.376 0.460 -17.348 1.00 44.14 O ATOM 357 OD2 ASP A 25 22.993 0.739 -15.203 1.00 51.32 O1- ATOM 0 H ASP A 25 18.595 0.339 -16.304 1.00 33.45 H new ATOM 0 HA ASP A 25 20.802 -1.398 -17.145 1.00 42.45 H new ATOM 0 HB2 ASP A 25 20.945 0.987 -17.686 1.00 32.54 H new ATOM 0 HB3 ASP A 25 20.653 1.427 -16.015 1.00 32.54 H new ATOM 362 N LEU A 26 20.016 -0.685 -14.032 1.00 23.44 N ATOM 363 CA LEU A 26 20.223 -1.091 -12.646 1.00 4.31 C ATOM 364 C LEU A 26 19.319 -2.263 -12.279 1.00 43.31 C ATOM 365 O LEU A 26 19.681 -3.108 -11.460 1.00 43.41 O ATOM 366 CB LEU A 26 19.958 0.086 -11.705 1.00 25.33 C ATOM 367 CG LEU A 26 21.074 1.127 -11.600 1.00 71.04 C ATOM 368 CD1 LEU A 26 20.906 2.198 -12.668 1.00 21.23 C ATOM 369 CD2 LEU A 26 21.093 1.752 -10.214 1.00 12.42 C ATOM 0 H LEU A 26 19.275 0.003 -14.164 1.00 23.44 H new ATOM 0 HA LEU A 26 21.260 -1.410 -12.538 1.00 4.31 H new ATOM 0 HB2 LEU A 26 19.049 0.590 -12.033 1.00 25.33 H new ATOM 0 HB3 LEU A 26 19.762 -0.309 -10.708 1.00 25.33 H new ATOM 0 HG LEU A 26 22.028 0.626 -11.763 1.00 71.04 H new ATOM 0 HD11 LEU A 26 21.708 2.930 -12.578 1.00 21.23 H new ATOM 0 HD12 LEU A 26 20.944 1.737 -13.655 1.00 21.23 H new ATOM 0 HD13 LEU A 26 19.945 2.695 -12.537 1.00 21.23 H new ATOM 0 HD21 LEU A 26 21.893 2.490 -10.159 1.00 12.42 H new ATOM 0 HD22 LEU A 26 20.137 2.239 -10.021 1.00 12.42 H new ATOM 0 HD23 LEU A 26 21.262 0.976 -9.467 1.00 12.42 H new ATOM 381 N TYR A 27 18.143 -2.309 -12.894 1.00 73.34 N ATOM 382 CA TYR A 27 17.186 -3.378 -12.633 1.00 72.31 C ATOM 383 C TYR A 27 16.721 -3.351 -11.180 1.00 54.13 C ATOM 384 O TYR A 27 16.839 -4.342 -10.460 1.00 15.25 O ATOM 385 CB TYR A 27 17.807 -4.738 -12.955 1.00 1.11 C ATOM 386 CG TYR A 27 17.467 -5.247 -14.338 1.00 34.43 C ATOM 387 CD1 TYR A 27 17.421 -4.384 -15.425 1.00 55.44 C ATOM 388 CD2 TYR A 27 17.190 -6.591 -14.556 1.00 12.34 C ATOM 389 CE1 TYR A 27 17.110 -4.844 -16.690 1.00 34.44 C ATOM 390 CE2 TYR A 27 16.879 -7.061 -15.817 1.00 42.54 C ATOM 391 CZ TYR A 27 16.839 -6.183 -16.881 1.00 63.21 C ATOM 392 OH TYR A 27 16.529 -6.647 -18.138 1.00 60.14 O ATOM 0 H TYR A 27 17.829 -1.619 -13.577 1.00 73.34 H new ATOM 0 HA TYR A 27 16.320 -3.220 -13.276 1.00 72.31 H new ATOM 0 HB2 TYR A 27 18.890 -4.665 -12.860 1.00 1.11 H new ATOM 0 HB3 TYR A 27 17.471 -5.466 -12.216 1.00 1.11 H new ATOM 0 HD1 TYR A 27 17.632 -3.335 -15.279 1.00 55.44 H new ATOM 0 HD2 TYR A 27 17.218 -7.280 -13.725 1.00 12.34 H new ATOM 0 HE1 TYR A 27 17.079 -4.159 -17.525 1.00 34.44 H new ATOM 0 HE2 TYR A 27 16.668 -8.109 -15.969 1.00 42.54 H new ATOM 0 HH TYR A 27 16.367 -7.613 -18.099 1.00 60.14 H new ATOM 402 N TYR A 28 16.192 -2.208 -10.756 1.00 44.13 N ATOM 403 CA TYR A 28 15.710 -2.048 -9.390 1.00 64.20 C ATOM 404 C TYR A 28 14.753 -0.865 -9.283 1.00 63.44 C ATOM 405 O TYR A 28 14.911 0.140 -9.977 1.00 14.52 O ATOM 406 CB TYR A 28 16.887 -1.854 -8.432 1.00 20.12 C ATOM 407 CG TYR A 28 17.296 -0.409 -8.260 1.00 64.45 C ATOM 408 CD1 TYR A 28 17.702 0.353 -9.349 1.00 65.01 C ATOM 409 CD2 TYR A 28 17.276 0.195 -7.009 1.00 1.02 C ATOM 410 CE1 TYR A 28 18.078 1.674 -9.196 1.00 60.22 C ATOM 411 CE2 TYR A 28 17.649 1.516 -6.848 1.00 35.23 C ATOM 412 CZ TYR A 28 18.050 2.250 -7.944 1.00 55.23 C ATOM 413 OH TYR A 28 18.421 3.566 -7.788 1.00 44.20 O ATOM 0 H TYR A 28 16.086 -1.378 -11.340 1.00 44.13 H new ATOM 0 HA TYR A 28 15.170 -2.954 -9.115 1.00 64.20 H new ATOM 0 HB2 TYR A 28 16.624 -2.267 -7.458 1.00 20.12 H new ATOM 0 HB3 TYR A 28 17.741 -2.423 -8.799 1.00 20.12 H new ATOM 0 HD1 TYR A 28 17.724 -0.095 -10.332 1.00 65.01 H new ATOM 0 HD2 TYR A 28 16.964 -0.377 -6.148 1.00 1.02 H new ATOM 0 HE1 TYR A 28 18.392 2.252 -10.053 1.00 60.22 H new ATOM 0 HE2 TYR A 28 17.626 1.971 -5.869 1.00 35.23 H new ATOM 0 HH TYR A 28 18.344 3.818 -6.844 1.00 44.20 H new ATOM 423 N CYS A 29 13.761 -0.993 -8.410 1.00 4.53 N ATOM 424 CA CYS A 29 12.777 0.065 -8.210 1.00 34.50 C ATOM 425 C CYS A 29 13.431 1.315 -7.629 1.00 63.11 C ATOM 426 O CYS A 29 13.943 1.297 -6.510 1.00 31.01 O ATOM 427 CB CYS A 29 11.660 -0.418 -7.282 1.00 62.03 C ATOM 428 SG CYS A 29 10.763 -1.880 -7.896 1.00 2.52 S ATOM 0 H CYS A 29 13.616 -1.819 -7.829 1.00 4.53 H new ATOM 0 HA CYS A 29 12.351 0.318 -9.181 1.00 34.50 H new ATOM 0 HB2 CYS A 29 12.088 -0.651 -6.307 1.00 62.03 H new ATOM 0 HB3 CYS A 29 10.949 0.395 -7.133 1.00 62.03 H new ATOM 433 N ALA A 30 13.411 2.399 -8.397 1.00 72.35 N ATOM 434 CA ALA A 30 14.000 3.658 -7.959 1.00 12.11 C ATOM 435 C ALA A 30 12.942 4.583 -7.369 1.00 32.10 C ATOM 436 O ALA A 30 12.192 5.230 -8.099 1.00 51.21 O ATOM 437 CB ALA A 30 14.712 4.339 -9.119 1.00 11.34 C ATOM 0 H ALA A 30 12.993 2.430 -9.327 1.00 72.35 H new ATOM 0 HA ALA A 30 14.728 3.438 -7.178 1.00 12.11 H new ATOM 0 HB1 ALA A 30 15.147 5.278 -8.778 1.00 11.34 H new ATOM 0 HB2 ALA A 30 15.502 3.688 -9.494 1.00 11.34 H new ATOM 0 HB3 ALA A 30 13.997 4.539 -9.917 1.00 11.34 H new ATOM 443 N TRP A 31 12.885 4.639 -6.043 1.00 42.21 N ATOM 444 CA TRP A 31 11.917 5.484 -5.355 1.00 13.52 C ATOM 445 C TRP A 31 12.227 6.960 -5.579 1.00 54.02 C ATOM 446 O TRP A 31 13.211 7.484 -5.057 1.00 54.21 O ATOM 447 CB TRP A 31 11.911 5.173 -3.857 1.00 3.31 C ATOM 448 CG TRP A 31 10.870 5.938 -3.096 1.00 21.33 C ATOM 449 CD1 TRP A 31 10.898 7.266 -2.779 1.00 32.04 C ATOM 450 CD2 TRP A 31 9.651 5.419 -2.554 1.00 63.04 C ATOM 451 NE1 TRP A 31 9.768 7.604 -2.073 1.00 1.42 N ATOM 452 CE2 TRP A 31 8.988 6.489 -1.922 1.00 15.00 C ATOM 453 CE3 TRP A 31 9.054 4.155 -2.543 1.00 41.33 C ATOM 454 CZ2 TRP A 31 7.758 6.331 -1.287 1.00 5.24 C ATOM 455 CZ3 TRP A 31 7.835 4.000 -1.912 1.00 75.01 C ATOM 456 CH2 TRP A 31 7.197 5.083 -1.291 1.00 42.20 C ATOM 0 H TRP A 31 13.498 4.109 -5.423 1.00 42.21 H new ATOM 0 HA TRP A 31 10.930 5.273 -5.767 1.00 13.52 H new ATOM 0 HB2 TRP A 31 11.743 4.105 -3.715 1.00 3.31 H new ATOM 0 HB3 TRP A 31 12.893 5.399 -3.442 1.00 3.31 H new ATOM 0 HD1 TRP A 31 11.691 7.950 -3.044 1.00 32.04 H new ATOM 0 HE1 TRP A 31 9.547 8.535 -1.719 1.00 1.42 H new ATOM 0 HE3 TRP A 31 9.537 3.315 -3.019 1.00 41.33 H new ATOM 0 HZ2 TRP A 31 7.265 7.164 -0.809 1.00 5.24 H new ATOM 0 HZ3 TRP A 31 7.365 3.028 -1.897 1.00 75.01 H new ATOM 0 HH2 TRP A 31 6.244 4.929 -0.806 1.00 42.20 H new ATOM 467 N ASP A 32 11.381 7.626 -6.357 1.00 74.03 N ATOM 468 CA ASP A 32 11.564 9.043 -6.649 1.00 75.23 C ATOM 469 C ASP A 32 10.219 9.734 -6.858 1.00 71.44 C ATOM 470 O ASP A 32 9.903 10.716 -6.189 1.00 22.11 O ATOM 471 CB ASP A 32 12.440 9.221 -7.890 1.00 3.31 C ATOM 472 CG ASP A 32 12.867 10.661 -8.095 1.00 44.11 C ATOM 473 OD1 ASP A 32 12.805 11.443 -7.123 1.00 41.34 O ATOM 474 OD2 ASP A 32 13.264 11.006 -9.228 1.00 24.24 O1- ATOM 0 H ASP A 32 10.562 7.207 -6.797 1.00 74.03 H new ATOM 0 HA ASP A 32 12.060 9.503 -5.794 1.00 75.23 H new ATOM 0 HB2 ASP A 32 13.325 8.592 -7.799 1.00 3.31 H new ATOM 0 HB3 ASP A 32 11.894 8.878 -8.769 1.00 3.31 H new ATOM 479 N GLY A 33 9.431 9.212 -7.794 1.00 33.45 N ATOM 480 CA GLY A 33 8.130 9.791 -8.075 1.00 61.24 C ATOM 481 C GLY A 33 8.181 10.814 -9.193 1.00 25.24 C ATOM 482 O GLY A 33 7.171 11.087 -9.842 1.00 71.11 O ATOM 0 H GLY A 33 9.670 8.399 -8.362 1.00 33.45 H new ATOM 0 HA2 GLY A 33 7.433 8.997 -8.344 1.00 61.24 H new ATOM 0 HA3 GLY A 33 7.743 10.263 -7.172 1.00 61.24 H new ATOM 486 N THR A 34 9.361 11.384 -9.418 1.00 63.52 N ATOM 487 CA THR A 34 9.539 12.384 -10.463 1.00 13.13 C ATOM 488 C THR A 34 10.124 11.763 -11.726 1.00 62.52 C ATOM 489 O THR A 34 11.216 11.194 -11.702 1.00 61.05 O ATOM 490 CB THR A 34 10.458 13.528 -9.995 1.00 40.20 C ATOM 491 OG1 THR A 34 11.579 12.995 -9.281 1.00 44.04 O ATOM 492 CG2 THR A 34 9.701 14.501 -9.103 1.00 75.33 C ATOM 0 H THR A 34 10.207 11.170 -8.890 1.00 63.52 H new ATOM 0 HA THR A 34 8.551 12.788 -10.684 1.00 13.13 H new ATOM 0 HB THR A 34 10.809 14.065 -10.876 1.00 40.20 H new ATOM 0 HG1 THR A 34 11.954 12.239 -9.779 1.00 44.04 H new ATOM 0 HG21 THR A 34 10.371 15.300 -8.785 1.00 75.33 H new ATOM 0 HG22 THR A 34 8.865 14.928 -9.657 1.00 75.33 H new ATOM 0 HG23 THR A 34 9.324 13.973 -8.227 1.00 75.33 H new ATOM 500 N PHE A 35 9.391 11.875 -12.830 1.00 24.34 N ATOM 501 CA PHE A 35 9.838 11.322 -14.102 1.00 43.45 C ATOM 502 C PHE A 35 9.576 12.303 -15.242 1.00 21.20 C ATOM 503 O PHE A 35 9.208 11.903 -16.346 1.00 3.31 O ATOM 504 CB PHE A 35 9.130 9.996 -14.385 1.00 21.53 C ATOM 505 CG PHE A 35 9.498 8.904 -13.420 1.00 60.01 C ATOM 506 CD1 PHE A 35 10.349 7.879 -13.805 1.00 14.44 C ATOM 507 CD2 PHE A 35 8.993 8.902 -12.130 1.00 4.44 C ATOM 508 CE1 PHE A 35 10.687 6.873 -12.920 1.00 11.21 C ATOM 509 CE2 PHE A 35 9.330 7.899 -11.240 1.00 53.12 C ATOM 510 CZ PHE A 35 10.179 6.884 -11.636 1.00 30.32 C ATOM 0 H PHE A 35 8.486 12.344 -12.868 1.00 24.34 H new ATOM 0 HA PHE A 35 10.911 11.145 -14.035 1.00 43.45 H new ATOM 0 HB2 PHE A 35 8.052 10.154 -14.350 1.00 21.53 H new ATOM 0 HB3 PHE A 35 9.372 9.673 -15.397 1.00 21.53 H new ATOM 0 HD1 PHE A 35 10.752 7.867 -14.807 1.00 14.44 H new ATOM 0 HD2 PHE A 35 8.328 9.693 -11.816 1.00 4.44 H new ATOM 0 HE1 PHE A 35 11.348 6.078 -13.232 1.00 11.21 H new ATOM 0 HE2 PHE A 35 8.930 7.909 -10.237 1.00 53.12 H new ATOM 0 HZ PHE A 35 10.445 6.100 -10.942 1.00 30.32 H new