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+ -154:sc= 0 (180deg=-0.421) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0557 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0121 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.617 K(o=-0.62,f=0.0012) 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= 0.19 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 3.932 -2.145 -4.654 1.00 72.21 N ATOM 28 CA CYS A 3 5.169 -2.195 -5.424 1.00 23.32 C ATOM 29 C CYS A 3 6.346 -2.598 -4.539 1.00 52.45 C ATOM 30 O CYS A 3 6.280 -2.486 -3.315 1.00 31.55 O ATOM 31 CB CYS A 3 5.448 -0.837 -6.073 1.00 3.33 C ATOM 32 SG CYS A 3 5.251 0.579 -4.945 1.00 44.42 S ATOM 0 HA CYS A 3 5.049 -2.946 -6.205 1.00 23.32 H new ATOM 0 HB2 CYS A 3 6.465 -0.836 -6.466 1.00 3.33 H new ATOM 0 HB3 CYS A 3 4.777 -0.707 -6.922 1.00 3.33 H new ATOM 37 N ARG A 4 7.418 -3.067 -5.167 1.00 40.53 N ATOM 38 CA ARG A 4 8.608 -3.487 -4.437 1.00 34.14 C ATOM 39 C ARG A 4 9.426 -2.279 -3.989 1.00 32.42 C ATOM 40 O ARG A 4 9.714 -1.384 -4.782 1.00 71.00 O ATOM 41 CB ARG A 4 9.469 -4.405 -5.307 1.00 55.34 C ATOM 42 CG ARG A 4 8.667 -5.439 -6.080 1.00 2.03 C ATOM 43 CD ARG A 4 9.555 -6.250 -7.011 1.00 4.40 C ATOM 44 NE ARG A 4 9.886 -7.557 -6.451 1.00 40.22 N ATOM 45 CZ ARG A 4 9.012 -8.552 -6.339 1.00 0.30 C ATOM 46 NH1 ARG A 4 7.761 -8.388 -6.746 1.00 63.31 N1+ ATOM 47 NH2 ARG A 4 9.389 -9.713 -5.818 1.00 72.40 N ATOM 0 H ARG A 4 7.487 -3.166 -6.180 1.00 40.53 H new ATOM 0 HA ARG A 4 8.286 -4.035 -3.551 1.00 34.14 H new ATOM 0 HB2 ARG A 4 10.036 -3.797 -6.011 1.00 55.34 H new ATOM 0 HB3 ARG A 4 10.193 -4.918 -4.674 1.00 55.34 H new ATOM 0 HG2 ARG A 4 8.164 -6.107 -5.381 1.00 2.03 H new ATOM 0 HG3 ARG A 4 7.890 -4.940 -6.659 1.00 2.03 H new ATOM 0 HD2 ARG A 4 9.051 -6.383 -7.968 1.00 4.40 H new ATOM 0 HD3 ARG A 4 10.473 -5.697 -7.209 1.00 4.40 H new ATOM 0 HE ARG A 4 10.840 -7.715 -6.128 1.00 40.22 H new ATOM 0 HH11 ARG A 4 7.468 -7.497 -7.146 1.00 63.31 H new ATOM 0 HH12 ARG A 4 7.092 -9.153 -6.659 1.00 63.31 H new ATOM 0 HH21 ARG A 4 10.350 -9.842 -5.503 1.00 72.40 H new ATOM 0 HH22 ARG A 4 8.717 -10.476 -5.733 1.00 72.40 H new ATOM 61 N TYR A 5 9.796 -2.263 -2.712 1.00 12.35 N ATOM 62 CA TYR A 5 10.577 -1.164 -2.157 1.00 0.42 C ATOM 63 C TYR A 5 11.925 -1.044 -2.862 1.00 21.55 C ATOM 64 O TYR A 5 12.306 -1.910 -3.652 1.00 40.25 O ATOM 65 CB TYR A 5 10.789 -1.369 -0.656 1.00 44.45 C ATOM 66 CG TYR A 5 9.842 -0.565 0.205 1.00 32.11 C ATOM 67 CD1 TYR A 5 8.912 -1.196 1.023 1.00 2.41 C ATOM 68 CD2 TYR A 5 9.875 0.823 0.200 1.00 54.34 C ATOM 69 CE1 TYR A 5 8.043 -0.466 1.811 1.00 64.52 C ATOM 70 CE2 TYR A 5 9.011 1.562 0.985 1.00 50.21 C ATOM 71 CZ TYR A 5 8.097 0.913 1.789 1.00 45.44 C ATOM 72 OH TYR A 5 7.234 1.645 2.572 1.00 23.13 O ATOM 0 H TYR A 5 9.567 -2.998 -2.043 1.00 12.35 H new ATOM 0 HA TYR A 5 10.021 -0.240 -2.315 1.00 0.42 H new ATOM 0 HB2 TYR A 5 10.670 -2.427 -0.422 1.00 44.45 H new ATOM 0 HB3 TYR A 5 11.814 -1.100 -0.402 1.00 44.45 H new ATOM 0 HD1 TYR A 5 8.868 -2.275 1.043 1.00 2.41 H new ATOM 0 HD2 TYR A 5 10.589 1.334 -0.429 1.00 54.34 H new ATOM 0 HE1 TYR A 5 7.326 -0.971 2.441 1.00 64.52 H new ATOM 0 HE2 TYR A 5 9.051 2.641 0.969 1.00 50.21 H new ATOM 0 HH TYR A 5 7.404 2.601 2.440 1.00 23.13 H new ATOM 82 N LEU A 6 12.643 0.034 -2.570 1.00 32.24 N ATOM 83 CA LEU A 6 13.950 0.269 -3.174 1.00 72.41 C ATOM 84 C LEU A 6 14.775 -1.015 -3.204 1.00 64.43 C ATOM 85 O LEU A 6 14.833 -1.751 -2.219 1.00 61.20 O ATOM 86 CB LEU A 6 14.704 1.353 -2.401 1.00 2.51 C ATOM 87 CG LEU A 6 15.832 2.055 -3.157 1.00 43.01 C ATOM 88 CD1 LEU A 6 15.304 3.280 -3.889 1.00 54.24 C ATOM 89 CD2 LEU A 6 16.953 2.443 -2.204 1.00 52.12 C ATOM 0 H LEU A 6 12.343 0.759 -1.919 1.00 32.24 H new ATOM 0 HA LEU A 6 13.793 0.604 -4.199 1.00 72.41 H new ATOM 0 HB2 LEU A 6 13.986 2.107 -2.078 1.00 2.51 H new ATOM 0 HB3 LEU A 6 15.122 0.904 -1.500 1.00 2.51 H new ATOM 0 HG LEU A 6 16.234 1.361 -3.896 1.00 43.01 H new ATOM 0 HD11 LEU A 6 16.122 3.766 -4.421 1.00 54.24 H new ATOM 0 HD12 LEU A 6 14.537 2.976 -4.602 1.00 54.24 H new ATOM 0 HD13 LEU A 6 14.874 3.977 -3.169 1.00 54.24 H new ATOM 0 HD21 LEU A 6 17.747 2.941 -2.760 1.00 52.12 H new ATOM 0 HD22 LEU A 6 16.565 3.118 -1.441 1.00 52.12 H new ATOM 0 HD23 LEU A 6 17.351 1.548 -1.727 1.00 52.12 H new ATOM 101 N PHE A 7 15.412 -1.275 -4.341 1.00 41.05 N ATOM 102 CA PHE A 7 16.234 -2.468 -4.500 1.00 52.12 C ATOM 103 C PHE A 7 15.403 -3.732 -4.300 1.00 40.21 C ATOM 104 O PHE A 7 15.818 -4.658 -3.603 1.00 5.32 O ATOM 105 CB PHE A 7 17.399 -2.448 -3.507 1.00 60.43 C ATOM 106 CG PHE A 7 18.545 -1.582 -3.946 1.00 11.30 C ATOM 107 CD1 PHE A 7 18.670 -0.285 -3.476 1.00 13.42 C ATOM 108 CD2 PHE A 7 19.499 -2.067 -4.827 1.00 31.42 C ATOM 109 CE1 PHE A 7 19.724 0.513 -3.878 1.00 3.14 C ATOM 110 CE2 PHE A 7 20.554 -1.273 -5.233 1.00 13.15 C ATOM 111 CZ PHE A 7 20.667 0.019 -4.757 1.00 61.30 C ATOM 0 H PHE A 7 15.375 -0.675 -5.165 1.00 41.05 H new ATOM 0 HA PHE A 7 16.631 -2.472 -5.515 1.00 52.12 H new ATOM 0 HB2 PHE A 7 17.037 -2.096 -2.541 1.00 60.43 H new ATOM 0 HB3 PHE A 7 17.759 -3.466 -3.360 1.00 60.43 H new ATOM 0 HD1 PHE A 7 17.936 0.107 -2.788 1.00 13.42 H new ATOM 0 HD2 PHE A 7 19.417 -3.077 -5.200 1.00 31.42 H new ATOM 0 HE1 PHE A 7 19.810 1.523 -3.505 1.00 3.14 H new ATOM 0 HE2 PHE A 7 21.290 -1.662 -5.922 1.00 13.15 H new ATOM 0 HZ PHE A 7 21.492 0.641 -5.072 1.00 61.30 H new ATOM 121 N GLY A 8 14.226 -3.763 -4.918 1.00 5.35 N ATOM 122 CA GLY A 8 13.354 -4.916 -4.795 1.00 71.54 C ATOM 123 C GLY A 8 13.652 -5.982 -5.833 1.00 51.24 C ATOM 124 O GLY A 8 12.935 -6.975 -5.936 1.00 35.43 O ATOM 0 H GLY A 8 13.861 -3.010 -5.501 1.00 5.35 H new ATOM 0 HA2 GLY A 8 13.461 -5.344 -3.798 1.00 71.54 H new ATOM 0 HA3 GLY A 8 12.317 -4.596 -4.895 1.00 71.54 H new ATOM 128 N GLY A 9 14.714 -5.773 -6.605 1.00 52.05 N ATOM 129 CA GLY A 9 15.084 -6.730 -7.630 1.00 44.25 C ATOM 130 C GLY A 9 14.039 -6.846 -8.721 1.00 50.22 C ATOM 131 O GLY A 9 13.602 -7.946 -9.059 1.00 4.32 O ATOM 0 H GLY A 9 15.324 -4.958 -6.539 1.00 52.05 H new ATOM 0 HA2 GLY A 9 16.035 -6.434 -8.073 1.00 44.25 H new ATOM 0 HA3 GLY A 9 15.236 -7.707 -7.172 1.00 44.25 H new ATOM 135 N CYS A 10 13.634 -5.707 -9.274 1.00 42.55 N ATOM 136 CA CYS A 10 12.632 -5.683 -10.332 1.00 13.14 C ATOM 137 C CYS A 10 13.275 -5.916 -11.696 1.00 3.32 C ATOM 138 O CYS A 10 14.493 -6.061 -11.805 1.00 4.52 O ATOM 139 CB CYS A 10 11.887 -4.347 -10.329 1.00 72.22 C ATOM 140 SG CYS A 10 12.876 -2.943 -10.936 1.00 32.34 S ATOM 0 H CYS A 10 13.985 -4.788 -9.006 1.00 42.55 H new ATOM 0 HA CYS A 10 11.921 -6.488 -10.142 1.00 13.14 H new ATOM 0 HB2 CYS A 10 10.992 -4.441 -10.945 1.00 72.22 H new ATOM 0 HB3 CYS A 10 11.554 -4.131 -9.314 1.00 72.22 H new ATOM 145 N LYS A 11 12.447 -5.952 -12.736 1.00 62.05 N ATOM 146 CA LYS A 11 12.933 -6.165 -14.094 1.00 32.33 C ATOM 147 C LYS A 11 12.369 -5.114 -15.045 1.00 12.44 C ATOM 148 O LYS A 11 13.061 -4.647 -15.951 1.00 12.21 O ATOM 149 CB LYS A 11 12.552 -7.566 -14.580 1.00 32.25 C ATOM 150 CG LYS A 11 13.047 -8.680 -13.674 1.00 34.31 C ATOM 151 CD LYS A 11 14.444 -9.134 -14.062 1.00 51.32 C ATOM 152 CE LYS A 11 14.438 -9.889 -15.383 1.00 2.34 C ATOM 153 NZ LYS A 11 15.742 -10.561 -15.643 1.00 12.24 N1+ ATOM 0 H LYS A 11 11.436 -5.836 -12.663 1.00 62.05 H new ATOM 0 HA LYS A 11 14.019 -6.074 -14.083 1.00 32.33 H new ATOM 0 HB2 LYS A 11 11.467 -7.631 -14.661 1.00 32.25 H new ATOM 0 HB3 LYS A 11 12.956 -7.717 -15.581 1.00 32.25 H new ATOM 0 HG2 LYS A 11 13.049 -8.335 -12.640 1.00 34.31 H new ATOM 0 HG3 LYS A 11 12.361 -9.525 -13.727 1.00 34.31 H new ATOM 0 HD2 LYS A 11 15.101 -8.268 -14.140 1.00 51.32 H new ATOM 0 HD3 LYS A 11 14.851 -9.773 -13.278 1.00 51.32 H new ATOM 0 HE2 LYS A 11 13.642 -10.633 -15.373 1.00 2.34 H new ATOM 0 HE3 LYS A 11 14.217 -9.197 -16.196 1.00 2.34 H new ATOM 0 HZ1 LYS A 11 15.874 -10.677 -16.668 1.00 12.24 H new ATOM 0 HZ2 LYS A 11 16.514 -9.981 -15.258 1.00 12.24 H new ATOM 0 HZ3 LYS A 11 15.749 -11.495 -15.185 1.00 12.24 H new ATOM 167 N THR A 12 11.111 -4.745 -14.832 1.00 33.34 N ATOM 168 CA THR A 12 10.454 -3.749 -15.670 1.00 74.44 C ATOM 169 C THR A 12 9.709 -2.723 -14.824 1.00 61.32 C ATOM 170 O THR A 12 9.438 -2.954 -13.645 1.00 33.41 O ATOM 171 CB THR A 12 9.463 -4.404 -16.651 1.00 12.12 C ATOM 172 OG1 THR A 12 8.489 -5.164 -15.928 1.00 74.21 O ATOM 173 CG2 THR A 12 10.192 -5.310 -17.633 1.00 74.35 C ATOM 0 H THR A 12 10.526 -5.121 -14.086 1.00 33.34 H new ATOM 0 HA THR A 12 11.238 -3.248 -16.237 1.00 74.44 H new ATOM 0 HB THR A 12 8.965 -3.613 -17.211 1.00 12.12 H new ATOM 0 HG1 THR A 12 7.862 -5.576 -16.558 1.00 74.21 H new ATOM 0 HG21 THR A 12 9.472 -5.761 -18.315 1.00 74.35 H new ATOM 0 HG22 THR A 12 10.913 -4.724 -18.202 1.00 74.35 H new ATOM 0 HG23 THR A 12 10.714 -6.095 -17.085 1.00 74.35 H new ATOM 181 N THR A 13 9.380 -1.587 -15.432 1.00 12.45 N ATOM 182 CA THR A 13 8.668 -0.525 -14.733 1.00 60.12 C ATOM 183 C THR A 13 7.348 -1.032 -14.163 1.00 14.34 C ATOM 184 O THR A 13 6.913 -0.595 -13.097 1.00 4.41 O ATOM 185 CB THR A 13 8.386 0.669 -15.665 1.00 4.15 C ATOM 186 OG1 THR A 13 9.511 0.899 -16.520 1.00 13.34 O ATOM 187 CG2 THR A 13 8.090 1.925 -14.860 1.00 74.33 C ATOM 0 H THR A 13 9.596 -1.379 -16.407 1.00 12.45 H new ATOM 0 HA THR A 13 9.311 -0.196 -13.917 1.00 60.12 H new ATOM 0 HB THR A 13 7.512 0.430 -16.271 1.00 4.15 H new ATOM 0 HG1 THR A 13 9.323 1.658 -17.110 1.00 13.34 H new ATOM 0 HG21 THR A 13 7.894 2.755 -15.539 1.00 74.33 H new ATOM 0 HG22 THR A 13 7.216 1.757 -14.231 1.00 74.33 H new ATOM 0 HG23 THR A 13 8.948 2.165 -14.232 1.00 74.33 H new ATOM 195 N ALA A 14 6.715 -1.957 -14.878 1.00 74.14 N ATOM 196 CA ALA A 14 5.446 -2.524 -14.440 1.00 31.12 C ATOM 197 C ALA A 14 5.601 -3.257 -13.112 1.00 2.23 C ATOM 198 O ALA A 14 4.644 -3.393 -12.350 1.00 20.44 O ATOM 199 CB ALA A 14 4.894 -3.464 -15.503 1.00 54.25 C ATOM 0 H ALA A 14 7.061 -2.329 -15.763 1.00 74.14 H new ATOM 0 HA ALA A 14 4.742 -1.705 -14.292 1.00 31.12 H new ATOM 0 HB1 ALA A 14 3.946 -3.881 -15.163 1.00 54.25 H new ATOM 0 HB2 ALA A 14 4.737 -2.913 -16.430 1.00 54.25 H new ATOM 0 HB3 ALA A 14 5.604 -4.273 -15.678 1.00 54.25 H new ATOM 205 N ASP A 15 6.814 -3.731 -12.842 1.00 51.31 N ATOM 206 CA ASP A 15 7.095 -4.451 -11.605 1.00 42.14 C ATOM 207 C ASP A 15 6.970 -3.526 -10.398 1.00 72.54 C ATOM 208 O ASP A 15 6.653 -3.969 -9.293 1.00 75.32 O ATOM 209 CB ASP A 15 8.495 -5.062 -11.653 1.00 54.21 C ATOM 210 CG ASP A 15 8.654 -6.058 -12.784 1.00 61.12 C ATOM 211 OD1 ASP A 15 9.745 -6.652 -12.902 1.00 31.22 O ATOM 212 OD2 ASP A 15 7.687 -6.242 -13.553 1.00 3.21 O1- ATOM 0 H ASP A 15 7.617 -3.629 -13.463 1.00 51.31 H new ATOM 0 HA ASP A 15 6.362 -5.251 -11.504 1.00 42.14 H new ATOM 0 HB2 ASP A 15 9.232 -4.267 -11.767 1.00 54.21 H new ATOM 0 HB3 ASP A 15 8.705 -5.557 -10.705 1.00 54.21 H new ATOM 217 N CYS A 16 7.223 -2.240 -10.616 1.00 35.42 N ATOM 218 CA CYS A 16 7.141 -1.252 -9.546 1.00 2.32 C ATOM 219 C CYS A 16 5.981 -0.290 -9.782 1.00 74.44 C ATOM 220 O CYS A 16 5.335 -0.323 -10.830 1.00 24.54 O ATOM 221 CB CYS A 16 8.453 -0.472 -9.442 1.00 62.30 C ATOM 222 SG CYS A 16 9.946 -1.498 -9.638 1.00 35.11 S ATOM 0 H CYS A 16 7.487 -1.857 -11.524 1.00 35.42 H new ATOM 0 HA CYS A 16 6.966 -1.781 -8.609 1.00 2.32 H new ATOM 0 HB2 CYS A 16 8.460 0.309 -10.202 1.00 62.30 H new ATOM 0 HB3 CYS A 16 8.492 0.025 -8.473 1.00 62.30 H new ATOM 227 N CYS A 17 5.722 0.568 -8.801 1.00 13.54 N ATOM 228 CA CYS A 17 4.641 1.541 -8.900 1.00 70.01 C ATOM 229 C CYS A 17 5.154 2.872 -9.442 1.00 72.34 C ATOM 230 O CYS A 17 6.360 3.069 -9.595 1.00 23.21 O ATOM 231 CB CYS A 17 3.990 1.752 -7.532 1.00 42.31 C ATOM 232 SG CYS A 17 5.155 2.250 -6.223 1.00 12.11 S ATOM 0 H CYS A 17 6.247 0.609 -7.927 1.00 13.54 H new ATOM 0 HA CYS A 17 3.896 1.150 -9.593 1.00 70.01 H new ATOM 0 HB2 CYS A 17 3.216 2.514 -7.624 1.00 42.31 H new ATOM 0 HB3 CYS A 17 3.495 0.829 -7.231 1.00 42.31 H new ATOM 237 N LYS A 18 4.231 3.782 -9.731 1.00 24.14 N ATOM 238 CA LYS A 18 4.587 5.095 -10.255 1.00 34.03 C ATOM 239 C LYS A 18 5.652 5.756 -9.386 1.00 73.31 C ATOM 240 O LYS A 18 6.614 6.335 -9.895 1.00 12.41 O ATOM 241 CB LYS A 18 3.349 5.991 -10.331 1.00 30.01 C ATOM 242 CG LYS A 18 2.565 6.057 -9.031 1.00 32.43 C ATOM 243 CD LYS A 18 1.198 6.688 -9.236 1.00 21.22 C ATOM 244 CE LYS A 18 0.707 7.377 -7.972 1.00 4.12 C ATOM 245 NZ LYS A 18 -0.363 8.370 -8.261 1.00 52.51 N1+ ATOM 0 H LYS A 18 3.229 3.634 -9.611 1.00 24.14 H new ATOM 0 HA LYS A 18 4.992 4.960 -11.258 1.00 34.03 H new ATOM 0 HB2 LYS A 18 3.657 6.998 -10.612 1.00 30.01 H new ATOM 0 HB3 LYS A 18 2.694 5.626 -11.122 1.00 30.01 H new ATOM 0 HG2 LYS A 18 2.446 5.052 -8.625 1.00 32.43 H new ATOM 0 HG3 LYS A 18 3.126 6.633 -8.295 1.00 32.43 H new ATOM 0 HD2 LYS A 18 1.248 7.411 -10.050 1.00 21.22 H new ATOM 0 HD3 LYS A 18 0.483 5.921 -9.535 1.00 21.22 H new ATOM 0 HE2 LYS A 18 0.330 6.629 -7.274 1.00 4.12 H new ATOM 0 HE3 LYS A 18 1.543 7.876 -7.483 1.00 4.12 H new ATOM 0 HZ1 LYS A 18 -0.670 8.817 -7.374 1.00 52.51 H new ATOM 0 HZ2 LYS A 18 0.004 9.098 -8.907 1.00 52.51 H new ATOM 0 HZ3 LYS A 18 -1.172 7.890 -8.705 1.00 52.51 H new ATOM 259 N HIS A 19 5.477 5.667 -8.071 1.00 24.55 N ATOM 260 CA HIS A 19 6.425 6.255 -7.132 1.00 30.43 C ATOM 261 C HIS A 19 7.846 5.783 -7.426 1.00 24.03 C ATOM 262 O HIS A 19 8.812 6.513 -7.199 1.00 24.22 O ATOM 263 CB HIS A 19 6.043 5.893 -5.695 1.00 23.21 C ATOM 264 CG HIS A 19 4.690 6.394 -5.292 1.00 60.12 C ATOM 265 ND1 HIS A 19 4.505 7.448 -4.423 1.00 2.41 N ATOM 266 CD2 HIS A 19 3.451 5.977 -5.645 1.00 4.12 C ATOM 267 CE1 HIS A 19 3.212 7.659 -4.258 1.00 25.42 C ATOM 268 NE2 HIS A 19 2.550 6.780 -4.988 1.00 51.34 N ATOM 0 H HIS A 19 4.687 5.193 -7.632 1.00 24.55 H new ATOM 0 HA HIS A 19 6.389 7.338 -7.249 1.00 30.43 H new ATOM 0 HB2 HIS A 19 6.069 4.809 -5.583 1.00 23.21 H new ATOM 0 HB3 HIS A 19 6.790 6.302 -5.015 1.00 23.21 H new ATOM 0 HD2 HIS A 19 3.215 5.165 -6.317 1.00 4.12 H new ATOM 0 HE1 HIS A 19 2.771 8.421 -3.632 1.00 25.42 H new ATOM 0 HE2 HIS A 19 1.535 6.709 -5.054 1.00 51.34 H new ATOM 276 N LEU A 20 7.965 4.561 -7.932 1.00 31.24 N ATOM 277 CA LEU A 20 9.268 3.991 -8.257 1.00 22.12 C ATOM 278 C LEU A 20 9.499 3.987 -9.765 1.00 64.53 C ATOM 279 O LEU A 20 8.581 4.237 -10.545 1.00 3.21 O ATOM 280 CB LEU A 20 9.375 2.567 -7.710 1.00 62.02 C ATOM 281 CG LEU A 20 9.040 2.391 -6.228 1.00 53.41 C ATOM 282 CD1 LEU A 20 8.450 1.013 -5.974 1.00 54.11 C ATOM 283 CD2 LEU A 20 10.278 2.610 -5.371 1.00 14.21 C ATOM 0 H LEU A 20 7.175 3.945 -8.126 1.00 31.24 H new ATOM 0 HA LEU A 20 10.034 4.611 -7.792 1.00 22.12 H new ATOM 0 HB2 LEU A 20 8.712 1.925 -8.291 1.00 62.02 H new ATOM 0 HB3 LEU A 20 10.391 2.210 -7.877 1.00 62.02 H new ATOM 0 HG LEU A 20 8.296 3.138 -5.953 1.00 53.41 H new ATOM 0 HD11 LEU A 20 8.218 0.906 -4.914 1.00 54.11 H new ATOM 0 HD12 LEU A 20 7.538 0.894 -6.559 1.00 54.11 H new ATOM 0 HD13 LEU A 20 9.171 0.249 -6.266 1.00 54.11 H new ATOM 0 HD21 LEU A 20 10.020 2.481 -4.320 1.00 14.21 H new ATOM 0 HD22 LEU A 20 11.045 1.887 -5.648 1.00 14.21 H new ATOM 0 HD23 LEU A 20 10.657 3.620 -5.530 1.00 14.21 H new ATOM 295 N GLY A 21 10.733 3.699 -10.169 1.00 44.12 N ATOM 296 CA GLY A 21 11.061 3.664 -11.582 1.00 63.11 C ATOM 297 C GLY A 21 12.056 2.571 -11.919 1.00 44.30 C ATOM 298 O GLY A 21 13.265 2.809 -11.952 1.00 41.21 O ATOM 0 H GLY A 21 11.511 3.489 -9.543 1.00 44.12 H new ATOM 0 HA2 GLY A 21 10.149 3.512 -12.160 1.00 63.11 H new ATOM 0 HA3 GLY A 21 11.471 4.629 -11.881 1.00 63.11 H new ATOM 302 N CYS A 22 11.550 1.369 -12.169 1.00 14.24 N ATOM 303 CA CYS A 22 12.401 0.233 -12.503 1.00 43.20 C ATOM 304 C CYS A 22 13.379 0.597 -13.618 1.00 1.04 C ATOM 305 O CYS A 22 12.972 0.911 -14.736 1.00 35.31 O ATOM 306 CB CYS A 22 11.548 -0.963 -12.929 1.00 21.13 C ATOM 307 SG CYS A 22 12.411 -2.564 -12.831 1.00 22.12 S ATOM 0 H CYS A 22 10.553 1.156 -12.147 1.00 14.24 H new ATOM 0 HA CYS A 22 12.972 -0.035 -11.614 1.00 43.20 H new ATOM 0 HB2 CYS A 22 10.658 -1.003 -12.301 1.00 21.13 H new ATOM 0 HB3 CYS A 22 11.209 -0.807 -13.953 1.00 21.13 H new ATOM 312 N ARG A 23 14.669 0.550 -13.303 1.00 62.52 N ATOM 313 CA ARG A 23 15.704 0.875 -14.276 1.00 60.32 C ATOM 314 C ARG A 23 16.039 -0.338 -15.140 1.00 33.44 C ATOM 315 O ARG A 23 16.018 -1.475 -14.668 1.00 1.02 O ATOM 316 CB ARG A 23 16.965 1.370 -13.565 1.00 32.15 C ATOM 317 CG ARG A 23 16.937 2.854 -13.239 1.00 4.34 C ATOM 318 CD ARG A 23 18.329 3.385 -12.936 1.00 32.31 C ATOM 319 NE ARG A 23 19.052 3.752 -14.151 1.00 33.20 N ATOM 320 CZ ARG A 23 20.088 4.582 -14.168 1.00 51.15 C ATOM 321 NH1 ARG A 23 20.522 5.130 -13.041 1.00 55.32 N1+ ATOM 322 NH2 ARG A 23 20.694 4.866 -15.314 1.00 61.52 N ATOM 0 H ARG A 23 15.022 0.290 -12.382 1.00 62.52 H new ATOM 0 HA ARG A 23 15.324 1.666 -14.922 1.00 60.32 H new ATOM 0 HB2 ARG A 23 17.096 0.806 -12.641 1.00 32.15 H new ATOM 0 HB3 ARG A 23 17.832 1.161 -14.192 1.00 32.15 H new ATOM 0 HG2 ARG A 23 16.512 3.404 -14.079 1.00 4.34 H new ATOM 0 HG3 ARG A 23 16.286 3.027 -12.382 1.00 4.34 H new ATOM 0 HD2 ARG A 23 18.251 4.255 -12.284 1.00 32.31 H new ATOM 0 HD3 ARG A 23 18.895 2.629 -12.392 1.00 32.31 H new ATOM 0 HE ARG A 23 18.744 3.348 -15.035 1.00 33.20 H new ATOM 0 HH11 ARG A 23 20.060 4.914 -12.158 1.00 55.32 H new ATOM 0 HH12 ARG A 23 21.318 5.767 -13.057 1.00 55.32 H new ATOM 0 HH21 ARG A 23 20.364 4.446 -16.183 1.00 61.52 H new ATOM 0 HH22 ARG A 23 21.490 5.504 -15.326 1.00 61.52 H new ATOM 336 N THR A 24 16.347 -0.089 -16.409 1.00 72.10 N ATOM 337 CA THR A 24 16.683 -1.159 -17.339 1.00 2.31 C ATOM 338 C THR A 24 18.147 -1.562 -17.206 1.00 22.43 C ATOM 339 O THR A 24 18.528 -2.680 -17.555 1.00 74.32 O ATOM 340 CB THR A 24 16.407 -0.744 -18.796 1.00 23.21 C ATOM 341 OG1 THR A 24 17.374 0.222 -19.223 1.00 73.23 O ATOM 342 CG2 THR A 24 15.008 -0.165 -18.938 1.00 15.22 C ATOM 0 H THR A 24 16.371 0.846 -16.816 1.00 72.10 H new ATOM 0 HA THR A 24 16.050 -2.009 -17.085 1.00 2.31 H new ATOM 0 HB THR A 24 16.481 -1.632 -19.423 1.00 23.21 H new ATOM 0 HG1 THR A 24 17.192 0.479 -20.151 1.00 73.23 H new ATOM 0 HG21 THR A 24 14.836 0.121 -19.976 1.00 15.22 H new ATOM 0 HG22 THR A 24 14.273 -0.913 -18.641 1.00 15.22 H new ATOM 0 HG23 THR A 24 14.911 0.713 -18.299 1.00 15.22 H new ATOM 350 N ASP A 25 18.966 -0.645 -16.700 1.00 33.45 N ATOM 351 CA ASP A 25 20.389 -0.906 -16.519 1.00 42.45 C ATOM 352 C ASP A 25 20.678 -1.381 -15.099 1.00 55.24 C ATOM 353 O ASP A 25 21.514 -2.260 -14.885 1.00 14.42 O ATOM 354 CB ASP A 25 21.202 0.351 -16.827 1.00 32.54 C ATOM 355 CG ASP A 25 21.409 0.558 -18.314 1.00 51.25 C ATOM 356 OD1 ASP A 25 20.605 1.290 -18.928 1.00 44.14 O ATOM 357 OD2 ASP A 25 22.375 -0.012 -18.864 1.00 51.32 O1- ATOM 0 H ASP A 25 18.668 0.286 -16.408 1.00 33.45 H new ATOM 0 HA ASP A 25 20.680 -1.695 -17.212 1.00 42.45 H new ATOM 0 HB2 ASP A 25 20.693 1.220 -16.410 1.00 32.54 H new ATOM 0 HB3 ASP A 25 22.172 0.282 -16.334 1.00 32.54 H new ATOM 362 N LEU A 26 19.983 -0.794 -14.132 1.00 23.44 N ATOM 363 CA LEU A 26 20.166 -1.155 -12.730 1.00 4.31 C ATOM 364 C LEU A 26 19.244 -2.306 -12.340 1.00 43.31 C ATOM 365 O LEU A 26 19.604 -3.152 -11.521 1.00 43.41 O ATOM 366 CB LEU A 26 19.899 0.054 -11.832 1.00 25.33 C ATOM 367 CG LEU A 26 21.023 1.088 -11.748 1.00 71.04 C ATOM 368 CD1 LEU A 26 22.310 0.439 -11.262 1.00 21.23 C ATOM 369 CD2 LEU A 26 21.236 1.755 -13.099 1.00 12.42 C ATOM 0 H LEU A 26 19.287 -0.066 -14.292 1.00 23.44 H new ATOM 0 HA LEU A 26 21.198 -1.478 -12.595 1.00 4.31 H new ATOM 0 HB2 LEU A 26 18.998 0.554 -12.188 1.00 25.33 H new ATOM 0 HB3 LEU A 26 19.687 -0.306 -10.825 1.00 25.33 H new ATOM 0 HG LEU A 26 20.733 1.854 -11.029 1.00 71.04 H new ATOM 0 HD11 LEU A 26 23.098 1.190 -11.209 1.00 21.23 H new ATOM 0 HD12 LEU A 26 22.150 0.010 -10.273 1.00 21.23 H new ATOM 0 HD13 LEU A 26 22.605 -0.348 -11.956 1.00 21.23 H new ATOM 0 HD21 LEU A 26 22.039 2.488 -13.020 1.00 12.42 H new ATOM 0 HD22 LEU A 26 21.504 1.001 -13.839 1.00 12.42 H new ATOM 0 HD23 LEU A 26 20.318 2.255 -13.407 1.00 12.42 H new ATOM 381 N TYR A 27 18.055 -2.331 -12.931 1.00 73.34 N ATOM 382 CA TYR A 27 17.081 -3.378 -12.646 1.00 72.31 C ATOM 383 C TYR A 27 16.648 -3.334 -11.184 1.00 54.13 C ATOM 384 O TYR A 27 16.755 -4.326 -10.462 1.00 15.25 O ATOM 385 CB TYR A 27 17.667 -4.752 -12.975 1.00 1.11 C ATOM 386 CG TYR A 27 17.291 -5.257 -14.350 1.00 34.43 C ATOM 387 CD1 TYR A 27 17.186 -4.385 -15.427 1.00 55.44 C ATOM 388 CD2 TYR A 27 17.040 -6.606 -14.572 1.00 12.34 C ATOM 389 CE1 TYR A 27 16.843 -4.842 -16.684 1.00 34.44 C ATOM 390 CE2 TYR A 27 16.697 -7.071 -15.826 1.00 42.54 C ATOM 391 CZ TYR A 27 16.600 -6.185 -16.879 1.00 63.21 C ATOM 392 OH TYR A 27 16.257 -6.645 -18.131 1.00 60.14 O ATOM 0 H TYR A 27 17.742 -1.638 -13.611 1.00 73.34 H new ATOM 0 HA TYR A 27 16.205 -3.205 -13.271 1.00 72.31 H new ATOM 0 HB2 TYR A 27 18.753 -4.702 -12.900 1.00 1.11 H new ATOM 0 HB3 TYR A 27 17.329 -5.470 -12.228 1.00 1.11 H new ATOM 0 HD1 TYR A 27 17.376 -3.332 -15.278 1.00 55.44 H new ATOM 0 HD2 TYR A 27 17.115 -7.302 -13.750 1.00 12.34 H new ATOM 0 HE1 TYR A 27 16.765 -4.151 -17.510 1.00 34.44 H new ATOM 0 HE2 TYR A 27 16.506 -8.122 -15.982 1.00 42.54 H new ATOM 0 HH TYR A 27 16.121 -7.615 -18.097 1.00 60.14 H new ATOM 402 N TYR A 28 16.157 -2.177 -10.754 1.00 44.13 N ATOM 403 CA TYR A 28 15.707 -2.001 -9.378 1.00 64.20 C ATOM 404 C TYR A 28 14.748 -0.821 -9.265 1.00 63.44 C ATOM 405 O TYR A 28 14.896 0.184 -9.960 1.00 14.52 O ATOM 406 CB TYR A 28 16.906 -1.789 -8.451 1.00 20.12 C ATOM 407 CG TYR A 28 17.314 -0.341 -8.312 1.00 64.45 C ATOM 408 CD1 TYR A 28 17.702 0.403 -9.420 1.00 65.01 C ATOM 409 CD2 TYR A 28 17.311 0.286 -7.071 1.00 1.02 C ATOM 410 CE1 TYR A 28 18.077 1.727 -9.297 1.00 60.22 C ATOM 411 CE2 TYR A 28 17.682 1.610 -6.939 1.00 35.23 C ATOM 412 CZ TYR A 28 18.065 2.325 -8.054 1.00 55.23 C ATOM 413 OH TYR A 28 18.436 3.644 -7.927 1.00 44.20 O ATOM 0 H TYR A 28 16.060 -1.347 -11.339 1.00 44.13 H new ATOM 0 HA TYR A 28 15.178 -2.905 -9.077 1.00 64.20 H new ATOM 0 HB2 TYR A 28 16.667 -2.187 -7.465 1.00 20.12 H new ATOM 0 HB3 TYR A 28 17.753 -2.362 -8.829 1.00 20.12 H new ATOM 0 HD1 TYR A 28 17.711 -0.062 -10.395 1.00 65.01 H new ATOM 0 HD2 TYR A 28 17.014 -0.272 -6.195 1.00 1.02 H new ATOM 0 HE1 TYR A 28 18.378 2.290 -10.168 1.00 60.22 H new ATOM 0 HE2 TYR A 28 17.672 2.082 -5.968 1.00 35.23 H new ATOM 0 HH TYR A 28 18.371 3.913 -6.987 1.00 44.20 H new ATOM 423 N CYS A 29 13.763 -0.951 -8.382 1.00 4.53 N ATOM 424 CA CYS A 29 12.777 0.103 -8.175 1.00 34.50 C ATOM 425 C CYS A 29 13.428 1.347 -7.576 1.00 63.11 C ATOM 426 O CYS A 29 13.933 1.316 -6.454 1.00 31.01 O ATOM 427 CB CYS A 29 11.656 -0.391 -7.258 1.00 62.03 C ATOM 428 SG CYS A 29 10.781 -1.862 -7.881 1.00 2.52 S ATOM 0 H CYS A 29 13.627 -1.776 -7.798 1.00 4.53 H new ATOM 0 HA CYS A 29 12.355 0.366 -9.145 1.00 34.50 H new ATOM 0 HB2 CYS A 29 12.076 -0.619 -6.278 1.00 62.03 H new ATOM 0 HB3 CYS A 29 10.935 0.414 -7.116 1.00 62.03 H new ATOM 433 N ALA A 30 13.412 2.439 -8.332 1.00 72.35 N ATOM 434 CA ALA A 30 13.998 3.693 -7.875 1.00 12.11 C ATOM 435 C ALA A 30 12.931 4.620 -7.300 1.00 32.10 C ATOM 436 O ALA A 30 12.199 5.274 -8.041 1.00 51.21 O ATOM 437 CB ALA A 30 14.734 4.378 -9.017 1.00 11.34 C ATOM 0 H ALA A 30 13.000 2.481 -9.264 1.00 72.35 H new ATOM 0 HA ALA A 30 14.710 3.465 -7.082 1.00 12.11 H new ATOM 0 HB1 ALA A 30 15.167 5.313 -8.662 1.00 11.34 H new ATOM 0 HB2 ALA A 30 15.528 3.726 -9.381 1.00 11.34 H new ATOM 0 HB3 ALA A 30 14.035 4.586 -9.827 1.00 11.34 H new ATOM 443 N TRP A 31 12.851 4.670 -5.974 1.00 42.21 N ATOM 444 CA TRP A 31 11.874 5.516 -5.300 1.00 13.52 C ATOM 445 C TRP A 31 12.168 6.992 -5.548 1.00 54.02 C ATOM 446 O TRP A 31 13.159 7.527 -5.054 1.00 54.21 O ATOM 447 CB TRP A 31 11.871 5.229 -3.797 1.00 3.31 C ATOM 448 CG TRP A 31 10.808 5.978 -3.052 1.00 21.33 C ATOM 449 CD1 TRP A 31 10.812 7.306 -2.731 1.00 32.04 C ATOM 450 CD2 TRP A 31 9.588 5.441 -2.531 1.00 63.04 C ATOM 451 NE1 TRP A 31 9.667 7.626 -2.043 1.00 1.42 N ATOM 452 CE2 TRP A 31 8.899 6.500 -1.908 1.00 15.00 C ATOM 453 CE3 TRP A 31 9.008 4.170 -2.532 1.00 41.33 C ATOM 454 CZ2 TRP A 31 7.662 6.324 -1.294 1.00 5.24 C ATOM 455 CZ3 TRP A 31 7.780 3.997 -1.922 1.00 75.01 C ATOM 456 CH2 TRP A 31 7.117 5.069 -1.310 1.00 42.20 C ATOM 0 H TRP A 31 13.451 4.135 -5.346 1.00 42.21 H new ATOM 0 HA TRP A 31 10.890 5.288 -5.708 1.00 13.52 H new ATOM 0 HB2 TRP A 31 11.731 4.160 -3.639 1.00 3.31 H new ATOM 0 HB3 TRP A 31 12.846 5.487 -3.383 1.00 3.31 H new ATOM 0 HD1 TRP A 31 11.599 8.002 -2.981 1.00 32.04 H new ATOM 0 HE1 TRP A 31 9.427 8.552 -1.690 1.00 1.42 H new ATOM 0 HE3 TRP A 31 9.511 3.337 -3.001 1.00 41.33 H new ATOM 0 HZ2 TRP A 31 7.150 7.149 -0.821 1.00 5.24 H new ATOM 0 HZ3 TRP A 31 7.323 3.018 -1.917 1.00 75.01 H new ATOM 0 HH2 TRP A 31 6.158 4.902 -0.842 1.00 42.20 H new ATOM 467 N ASP A 32 11.300 7.642 -6.316 1.00 74.03 N ATOM 468 CA ASP A 32 11.466 9.056 -6.629 1.00 75.23 C ATOM 469 C ASP A 32 10.116 9.722 -6.869 1.00 71.44 C ATOM 470 O ASP A 32 9.783 10.724 -6.236 1.00 22.11 O ATOM 471 CB ASP A 32 12.360 9.227 -7.858 1.00 3.31 C ATOM 472 CG ASP A 32 12.822 10.659 -8.043 1.00 44.11 C ATOM 473 OD1 ASP A 32 12.657 11.462 -7.101 1.00 41.34 O ATOM 474 OD2 ASP A 32 13.349 10.977 -9.130 1.00 24.24 O1- ATOM 0 H ASP A 32 10.474 7.212 -6.733 1.00 74.03 H new ATOM 0 HA ASP A 32 11.941 9.538 -5.775 1.00 75.23 H new ATOM 0 HB2 ASP A 32 13.230 8.577 -7.764 1.00 3.31 H new ATOM 0 HB3 ASP A 32 11.816 8.906 -8.747 1.00 3.31 H new ATOM 479 N GLY A 33 9.340 9.159 -7.791 1.00 33.45 N ATOM 480 CA GLY A 33 8.034 9.712 -8.100 1.00 61.24 C ATOM 481 C GLY A 33 8.077 10.688 -9.259 1.00 25.24 C ATOM 482 O GLY A 33 7.066 10.924 -9.921 1.00 71.11 O ATOM 0 H GLY A 33 9.593 8.330 -8.329 1.00 33.45 H new ATOM 0 HA2 GLY A 33 7.346 8.900 -8.338 1.00 61.24 H new ATOM 0 HA3 GLY A 33 7.639 10.217 -7.218 1.00 61.24 H new ATOM 486 N THR A 34 9.252 11.259 -9.505 1.00 63.52 N ATOM 487 CA THR A 34 9.424 12.218 -10.590 1.00 13.13 C ATOM 488 C THR A 34 10.614 11.849 -11.468 1.00 62.52 C ATOM 489 O THR A 34 11.762 11.894 -11.025 1.00 61.05 O ATOM 490 CB THR A 34 9.621 13.647 -10.051 1.00 40.20 C ATOM 491 OG1 THR A 34 10.598 13.645 -9.005 1.00 44.04 O ATOM 492 CG2 THR A 34 8.310 14.214 -9.527 1.00 75.33 C ATOM 0 H THR A 34 10.099 11.074 -8.968 1.00 63.52 H new ATOM 0 HA THR A 34 8.513 12.185 -11.187 1.00 13.13 H new ATOM 0 HB THR A 34 9.968 14.276 -10.871 1.00 40.20 H new ATOM 0 HG1 THR A 34 11.372 13.111 -9.281 1.00 44.04 H new ATOM 0 HG21 THR A 34 8.475 15.224 -9.152 1.00 75.33 H new ATOM 0 HG22 THR A 34 7.577 14.241 -10.334 1.00 75.33 H new ATOM 0 HG23 THR A 34 7.938 13.583 -8.720 1.00 75.33 H new ATOM 500 N PHE A 35 10.334 11.483 -12.714 1.00 24.34 N ATOM 501 CA PHE A 35 11.382 11.105 -13.654 1.00 43.45 C ATOM 502 C PHE A 35 12.040 12.341 -14.260 1.00 21.20 C ATOM 503 O PHE A 35 11.493 13.441 -14.197 1.00 3.31 O ATOM 504 CB PHE A 35 10.809 10.223 -14.763 1.00 21.53 C ATOM 505 CG PHE A 35 10.981 8.752 -14.510 1.00 60.01 C ATOM 506 CD1 PHE A 35 11.572 7.935 -15.461 1.00 14.44 C ATOM 507 CD2 PHE A 35 10.551 8.186 -13.320 1.00 4.44 C ATOM 508 CE1 PHE A 35 11.731 6.582 -15.230 1.00 11.21 C ATOM 509 CE2 PHE A 35 10.708 6.833 -13.084 1.00 53.12 C ATOM 510 CZ PHE A 35 11.299 6.031 -14.040 1.00 30.32 C ATOM 0 H PHE A 35 9.389 11.440 -13.096 1.00 24.34 H new ATOM 0 HA PHE A 35 12.139 10.542 -13.108 1.00 43.45 H new ATOM 0 HB2 PHE A 35 9.747 10.442 -14.878 1.00 21.53 H new ATOM 0 HB3 PHE A 35 11.291 10.480 -15.706 1.00 21.53 H new ATOM 0 HD1 PHE A 35 11.912 8.361 -16.393 1.00 14.44 H new ATOM 0 HD2 PHE A 35 10.088 8.809 -12.569 1.00 4.44 H new ATOM 0 HE1 PHE A 35 12.193 5.956 -15.979 1.00 11.21 H new ATOM 0 HE2 PHE A 35 10.369 6.404 -12.153 1.00 53.12 H new ATOM 0 HZ PHE A 35 11.423 4.974 -13.857 1.00 30.32 H new