USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 210 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 GLY N :NH3+ -108:sc= 0.751 (180deg=-1.33!) USER MOD Single : A 5 LYS NZ :NH3+ -152:sc= 2.13 (180deg=0.8) USER MOD Single : A 6 GLN : amide:sc= 0.72 K(o=0.72,f=-1.3!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 150:sc= -0.181 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 78:sc= -1.43! USER MOD Single : A 32 SER OG : rot -60:sc= 1.28 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0744 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.153 0.911 -7.757 1.00 0.00 N ATOM 2 CA GLY A 1 11.359 0.084 -6.542 1.00 0.00 C ATOM 3 C GLY A 1 10.404 -1.087 -6.507 1.00 0.00 C ATOM 4 O GLY A 1 10.423 -1.931 -7.402 1.00 0.00 O ATOM 0 H1 GLY A 1 11.948 0.770 -8.412 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.267 0.629 -8.223 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.099 1.914 -7.489 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.386 -0.281 -6.517 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.217 0.698 -5.653 1.00 0.00 H new ATOM 10 N CYS A 2 9.570 -1.141 -5.481 1.00 0.00 N ATOM 11 CA CYS A 2 8.593 -2.209 -5.353 1.00 0.00 C ATOM 12 C CYS A 2 7.183 -1.628 -5.358 1.00 0.00 C ATOM 13 O CYS A 2 6.299 -2.088 -4.635 1.00 0.00 O ATOM 14 CB CYS A 2 8.847 -3.007 -4.073 1.00 0.00 C ATOM 15 SG CYS A 2 9.122 -1.976 -2.598 1.00 0.00 S ATOM 0 H CYS A 2 9.550 -0.457 -4.725 1.00 0.00 H new ATOM 0 HA CYS A 2 8.691 -2.886 -6.202 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.996 -3.663 -3.891 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.716 -3.647 -4.223 1.00 0.00 H new ATOM 20 N GLU A 3 6.984 -0.619 -6.201 1.00 0.00 N ATOM 21 CA GLU A 3 5.701 0.060 -6.326 1.00 0.00 C ATOM 22 C GLU A 3 4.638 -0.875 -6.891 1.00 0.00 C ATOM 23 O GLU A 3 4.942 -1.969 -7.373 1.00 0.00 O ATOM 24 CB GLU A 3 5.827 1.285 -7.242 1.00 0.00 C ATOM 25 CG GLU A 3 6.918 2.268 -6.839 1.00 0.00 C ATOM 26 CD GLU A 3 8.271 1.935 -7.446 1.00 0.00 C ATOM 27 OE1 GLU A 3 8.477 0.786 -7.877 1.00 0.00 O ATOM 28 OE2 GLU A 3 9.153 2.815 -7.471 1.00 0.00 O ATOM 0 H GLU A 3 7.709 -0.250 -6.816 1.00 0.00 H new ATOM 0 HA GLU A 3 5.401 0.378 -5.328 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.021 0.944 -8.259 1.00 0.00 H new ATOM 0 HB3 GLU A 3 4.872 1.810 -7.259 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.626 3.272 -7.145 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.006 2.279 -5.753 1.00 0.00 H new ATOM 35 N GLY A 4 3.389 -0.439 -6.827 1.00 0.00 N ATOM 36 CA GLY A 4 2.299 -1.234 -7.350 1.00 0.00 C ATOM 37 C GLY A 4 1.901 -2.363 -6.424 1.00 0.00 C ATOM 38 O GLY A 4 1.688 -3.493 -6.868 1.00 0.00 O ATOM 0 H GLY A 4 3.111 0.454 -6.421 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.436 -0.591 -7.523 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.588 -1.647 -8.316 1.00 0.00 H new ATOM 42 N LYS A 5 1.847 -2.074 -5.134 1.00 0.00 N ATOM 43 CA LYS A 5 1.450 -3.058 -4.136 1.00 0.00 C ATOM 44 C LYS A 5 0.419 -2.431 -3.220 1.00 0.00 C ATOM 45 O LYS A 5 0.253 -1.214 -3.220 1.00 0.00 O ATOM 46 CB LYS A 5 2.647 -3.547 -3.316 1.00 0.00 C ATOM 47 CG LYS A 5 3.846 -3.965 -4.152 1.00 0.00 C ATOM 48 CD LYS A 5 3.617 -5.307 -4.829 1.00 0.00 C ATOM 49 CE LYS A 5 4.544 -5.499 -6.018 1.00 0.00 C ATOM 50 NZ LYS A 5 4.262 -4.525 -7.106 1.00 0.00 N ATOM 0 H LYS A 5 2.075 -1.157 -4.749 1.00 0.00 H new ATOM 0 HA LYS A 5 1.030 -3.924 -4.648 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.953 -2.755 -2.633 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.333 -4.392 -2.704 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.046 -3.205 -4.908 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.730 -4.023 -3.517 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.776 -6.110 -4.109 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.581 -5.376 -5.160 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.579 -5.390 -5.693 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.436 -6.513 -6.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.531 -4.939 -8.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.247 -4.298 -7.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.810 -3.656 -6.945 1.00 0.00 H new ATOM 64 N GLN A 6 -0.249 -3.244 -2.432 1.00 0.00 N ATOM 65 CA GLN A 6 -1.279 -2.745 -1.534 1.00 0.00 C ATOM 66 C GLN A 6 -1.249 -3.486 -0.205 1.00 0.00 C ATOM 67 O GLN A 6 -0.898 -4.664 -0.148 1.00 0.00 O ATOM 68 CB GLN A 6 -2.657 -2.889 -2.195 1.00 0.00 C ATOM 69 CG GLN A 6 -3.804 -2.365 -1.348 1.00 0.00 C ATOM 70 CD GLN A 6 -5.060 -2.100 -2.153 1.00 0.00 C ATOM 71 OE1 GLN A 6 -5.000 -1.737 -3.324 1.00 0.00 O ATOM 72 NE2 GLN A 6 -6.209 -2.288 -1.527 1.00 0.00 N ATOM 0 H GLN A 6 -0.101 -4.252 -2.391 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.085 -1.691 -1.335 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.650 -2.358 -3.147 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.834 -3.941 -2.418 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -4.028 -3.087 -0.562 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.493 -1.444 -0.855 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -6.216 -2.590 -0.553 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.089 -2.131 -2.018 1.00 0.00 H new ATOM 81 N CYS A 7 -1.588 -2.781 0.866 1.00 0.00 N ATOM 82 CA CYS A 7 -1.625 -3.385 2.195 1.00 0.00 C ATOM 83 C CYS A 7 -3.059 -3.552 2.651 1.00 0.00 C ATOM 84 O CYS A 7 -3.478 -4.633 3.065 1.00 0.00 O ATOM 85 CB CYS A 7 -0.860 -2.526 3.199 1.00 0.00 C ATOM 86 SG CYS A 7 -1.179 -0.739 3.061 1.00 0.00 S ATOM 0 H CYS A 7 -1.841 -1.793 0.843 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.149 -4.364 2.140 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.117 -2.851 4.207 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.208 -2.703 3.070 1.00 0.00 H new ATOM 91 N GLY A 8 -3.789 -2.456 2.591 1.00 0.00 N ATOM 92 CA GLY A 8 -5.191 -2.457 2.974 1.00 0.00 C ATOM 93 C GLY A 8 -6.003 -3.469 2.187 1.00 0.00 C ATOM 94 O GLY A 8 -5.904 -3.524 0.959 1.00 0.00 O ATOM 0 H GLY A 8 -3.436 -1.551 2.280 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.274 -2.677 4.038 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.608 -1.462 2.820 1.00 0.00 H new ATOM 98 N LEU A 9 -6.805 -4.259 2.904 1.00 0.00 N ATOM 99 CA LEU A 9 -7.643 -5.304 2.308 1.00 0.00 C ATOM 100 C LEU A 9 -6.772 -6.460 1.821 1.00 0.00 C ATOM 101 O LEU A 9 -6.551 -7.429 2.548 1.00 0.00 O ATOM 102 CB LEU A 9 -8.507 -4.757 1.160 1.00 0.00 C ATOM 103 CG LEU A 9 -9.491 -3.651 1.548 1.00 0.00 C ATOM 104 CD1 LEU A 9 -10.175 -3.093 0.311 1.00 0.00 C ATOM 105 CD2 LEU A 9 -10.523 -4.174 2.537 1.00 0.00 C ATOM 0 H LEU A 9 -6.892 -4.192 3.918 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.322 -5.669 3.079 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.847 -4.376 0.381 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -9.069 -5.584 0.725 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.933 -2.847 2.028 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.872 -2.307 0.604 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.425 -2.680 -0.364 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.719 -3.891 -0.195 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -11.213 -3.373 2.800 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -11.077 -4.996 2.084 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -10.019 -4.528 3.436 1.00 0.00 H new ATOM 117 N PHE A 10 -6.265 -6.349 0.604 1.00 0.00 N ATOM 118 CA PHE A 10 -5.406 -7.380 0.043 1.00 0.00 C ATOM 119 C PHE A 10 -3.956 -7.018 0.320 1.00 0.00 C ATOM 120 O PHE A 10 -3.321 -6.319 -0.470 1.00 0.00 O ATOM 121 CB PHE A 10 -5.630 -7.546 -1.467 1.00 0.00 C ATOM 122 CG PHE A 10 -6.779 -6.749 -2.018 1.00 0.00 C ATOM 123 CD1 PHE A 10 -8.081 -7.211 -1.904 1.00 0.00 C ATOM 124 CD2 PHE A 10 -6.555 -5.539 -2.657 1.00 0.00 C ATOM 125 CE1 PHE A 10 -9.137 -6.480 -2.414 1.00 0.00 C ATOM 126 CE2 PHE A 10 -7.607 -4.805 -3.168 1.00 0.00 C ATOM 127 CZ PHE A 10 -8.898 -5.275 -3.046 1.00 0.00 C ATOM 0 H PHE A 10 -6.433 -5.556 -0.015 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.653 -8.331 0.514 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.719 -7.256 -1.991 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -5.800 -8.601 -1.683 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -8.272 -8.153 -1.411 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.546 -5.166 -2.756 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -10.147 -6.850 -2.319 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.419 -3.864 -3.663 1.00 0.00 H new ATOM 0 HZ PHE A 10 -9.722 -4.701 -3.444 1.00 0.00 H new ATOM 137 N ARG A 11 -3.450 -7.485 1.455 1.00 0.00 N ATOM 138 CA ARG A 11 -2.080 -7.203 1.877 1.00 0.00 C ATOM 139 C ARG A 11 -1.042 -7.929 1.017 1.00 0.00 C ATOM 140 O ARG A 11 -0.322 -8.814 1.492 1.00 0.00 O ATOM 141 CB ARG A 11 -1.894 -7.568 3.352 1.00 0.00 C ATOM 142 CG ARG A 11 -2.430 -8.944 3.720 1.00 0.00 C ATOM 143 CD ARG A 11 -1.692 -9.521 4.914 1.00 0.00 C ATOM 144 NE ARG A 11 -0.259 -9.661 4.649 1.00 0.00 N ATOM 145 CZ ARG A 11 0.672 -9.747 5.600 1.00 0.00 C ATOM 146 NH1 ARG A 11 0.324 -9.710 6.884 1.00 0.00 N ATOM 147 NH2 ARG A 11 1.953 -9.870 5.265 1.00 0.00 N ATOM 0 H ARG A 11 -3.974 -8.068 2.108 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.917 -6.134 1.744 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.832 -7.526 3.595 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.392 -6.819 3.967 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.494 -8.874 3.946 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.329 -9.616 2.868 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.841 -8.876 5.780 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.112 -10.495 5.166 1.00 0.00 H new ATOM 0 HE ARG A 11 0.046 -9.695 3.676 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.658 -9.616 7.144 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.039 -9.776 7.608 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.223 -9.898 4.282 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.666 -9.936 5.991 1.00 0.00 H new ATOM 161 N SER A 12 -0.960 -7.529 -0.238 1.00 0.00 N ATOM 162 CA SER A 12 -0.019 -8.103 -1.180 1.00 0.00 C ATOM 163 C SER A 12 1.158 -7.150 -1.351 1.00 0.00 C ATOM 164 O SER A 12 1.263 -6.439 -2.352 1.00 0.00 O ATOM 165 CB SER A 12 -0.712 -8.350 -2.521 1.00 0.00 C ATOM 166 OG SER A 12 -2.069 -8.717 -2.327 1.00 0.00 O ATOM 0 H SER A 12 -1.546 -6.794 -0.634 1.00 0.00 H new ATOM 0 HA SER A 12 0.347 -9.058 -0.803 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.658 -7.451 -3.134 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.192 -9.138 -3.065 1.00 0.00 H new ATOM 0 HG SER A 12 -2.494 -8.869 -3.197 1.00 0.00 H new ATOM 172 N CYS A 13 2.028 -7.126 -0.355 1.00 0.00 N ATOM 173 CA CYS A 13 3.183 -6.245 -0.371 1.00 0.00 C ATOM 174 C CYS A 13 4.361 -6.898 0.338 1.00 0.00 C ATOM 175 O CYS A 13 4.205 -7.925 1.001 1.00 0.00 O ATOM 176 CB CYS A 13 2.826 -4.923 0.310 1.00 0.00 C ATOM 177 SG CYS A 13 3.997 -3.568 -0.018 1.00 0.00 S ATOM 0 H CYS A 13 1.955 -7.710 0.478 1.00 0.00 H new ATOM 0 HA CYS A 13 3.469 -6.053 -1.405 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.833 -4.616 -0.018 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.770 -5.086 1.386 1.00 0.00 H new ATOM 182 N GLY A 14 5.533 -6.294 0.199 1.00 0.00 N ATOM 183 CA GLY A 14 6.723 -6.822 0.828 1.00 0.00 C ATOM 184 C GLY A 14 7.229 -5.907 1.923 1.00 0.00 C ATOM 185 O GLY A 14 6.912 -4.717 1.938 1.00 0.00 O ATOM 0 H GLY A 14 5.679 -5.442 -0.342 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.508 -7.806 1.246 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.502 -6.957 0.078 1.00 0.00 H new ATOM 189 N GLY A 15 8.014 -6.460 2.838 1.00 0.00 N ATOM 190 CA GLY A 15 8.548 -5.675 3.933 1.00 0.00 C ATOM 191 C GLY A 15 9.679 -4.769 3.493 1.00 0.00 C ATOM 192 O GLY A 15 10.849 -5.131 3.598 1.00 0.00 O ATOM 0 H GLY A 15 8.291 -7.442 2.841 1.00 0.00 H new ATOM 0 HA2 GLY A 15 7.751 -5.072 4.368 1.00 0.00 H new ATOM 0 HA3 GLY A 15 8.905 -6.344 4.716 1.00 0.00 H new ATOM 196 N GLY A 16 9.326 -3.594 2.992 1.00 0.00 N ATOM 197 CA GLY A 16 10.325 -2.648 2.541 1.00 0.00 C ATOM 198 C GLY A 16 9.707 -1.433 1.884 1.00 0.00 C ATOM 199 O GLY A 16 10.257 -0.338 1.953 1.00 0.00 O ATOM 0 H GLY A 16 8.361 -3.278 2.890 1.00 0.00 H new ATOM 0 HA2 GLY A 16 10.932 -2.331 3.389 1.00 0.00 H new ATOM 0 HA3 GLY A 16 10.995 -3.139 1.835 1.00 0.00 H new ATOM 203 N CYS A 17 8.552 -1.627 1.266 1.00 0.00 N ATOM 204 CA CYS A 17 7.853 -0.543 0.587 1.00 0.00 C ATOM 205 C CYS A 17 6.926 0.178 1.557 1.00 0.00 C ATOM 206 O CYS A 17 6.294 -0.442 2.415 1.00 0.00 O ATOM 207 CB CYS A 17 7.033 -1.103 -0.569 1.00 0.00 C ATOM 208 SG CYS A 17 7.711 -2.630 -1.296 1.00 0.00 S ATOM 0 H CYS A 17 8.076 -2.528 1.220 1.00 0.00 H new ATOM 0 HA CYS A 17 8.591 0.163 0.206 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.020 -1.300 -0.219 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.960 -0.345 -1.348 1.00 0.00 H new ATOM 213 N ARG A 18 6.859 1.486 1.419 1.00 0.00 N ATOM 214 CA ARG A 18 6.029 2.312 2.274 1.00 0.00 C ATOM 215 C ARG A 18 4.598 2.313 1.776 1.00 0.00 C ATOM 216 O ARG A 18 4.316 2.822 0.691 1.00 0.00 O ATOM 217 CB ARG A 18 6.566 3.744 2.309 1.00 0.00 C ATOM 218 CG ARG A 18 6.617 4.352 3.700 1.00 0.00 C ATOM 219 CD ARG A 18 7.425 3.493 4.666 1.00 0.00 C ATOM 220 NE ARG A 18 8.673 2.999 4.077 1.00 0.00 N ATOM 221 CZ ARG A 18 9.623 2.358 4.758 1.00 0.00 C ATOM 222 NH1 ARG A 18 9.499 2.167 6.069 1.00 0.00 N ATOM 223 NH2 ARG A 18 10.696 1.912 4.123 1.00 0.00 N ATOM 0 H ARG A 18 7.378 2.007 0.712 1.00 0.00 H new ATOM 0 HA ARG A 18 6.053 1.899 3.282 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.569 3.755 1.882 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.941 4.371 1.673 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.056 5.348 3.645 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.603 4.472 4.081 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.655 4.075 5.558 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.819 2.645 4.986 1.00 0.00 H new ATOM 0 HE ARG A 18 8.825 3.156 3.081 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.673 2.512 6.559 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.230 1.676 6.584 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.792 2.060 3.118 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.426 1.421 4.639 1.00 0.00 H new ATOM 237 N CYS A 19 3.703 1.726 2.545 1.00 0.00 N ATOM 238 CA CYS A 19 2.309 1.696 2.161 1.00 0.00 C ATOM 239 C CYS A 19 1.638 2.988 2.594 1.00 0.00 C ATOM 240 O CYS A 19 1.393 3.209 3.780 1.00 0.00 O ATOM 241 CB CYS A 19 1.594 0.488 2.766 1.00 0.00 C ATOM 242 SG CYS A 19 0.227 -0.127 1.734 1.00 0.00 S ATOM 0 H CYS A 19 3.915 1.268 3.431 1.00 0.00 H new ATOM 0 HA CYS A 19 2.247 1.603 1.077 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.316 -0.315 2.918 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.206 0.758 3.748 1.00 0.00 H new ATOM 247 N TRP A 20 1.370 3.845 1.627 1.00 0.00 N ATOM 248 CA TRP A 20 0.745 5.123 1.889 1.00 0.00 C ATOM 249 C TRP A 20 -0.759 5.017 1.677 1.00 0.00 C ATOM 250 O TRP A 20 -1.214 4.545 0.631 1.00 0.00 O ATOM 251 CB TRP A 20 1.355 6.203 0.989 1.00 0.00 C ATOM 252 CG TRP A 20 2.733 6.622 1.420 1.00 0.00 C ATOM 253 CD1 TRP A 20 3.921 6.356 0.791 1.00 0.00 C ATOM 254 CD2 TRP A 20 3.064 7.382 2.590 1.00 0.00 C ATOM 255 NE1 TRP A 20 4.961 6.907 1.497 1.00 0.00 N ATOM 256 CE2 TRP A 20 4.463 7.542 2.603 1.00 0.00 C ATOM 257 CE3 TRP A 20 2.313 7.945 3.626 1.00 0.00 C ATOM 258 CZ2 TRP A 20 5.124 8.240 3.612 1.00 0.00 C ATOM 259 CZ3 TRP A 20 2.970 8.637 4.626 1.00 0.00 C ATOM 260 CH2 TRP A 20 4.363 8.779 4.612 1.00 0.00 C ATOM 0 H TRP A 20 1.579 3.674 0.643 1.00 0.00 H new ATOM 0 HA TRP A 20 0.925 5.407 2.926 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.398 5.832 -0.035 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.701 7.075 0.985 1.00 0.00 H new ATOM 0 HD1 TRP A 20 4.024 5.795 -0.126 1.00 0.00 H new ATOM 0 HE1 TRP A 20 5.946 6.852 1.239 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.238 7.841 3.645 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.198 8.351 3.604 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 2.400 9.075 5.431 1.00 0.00 H new ATOM 0 HH2 TRP A 20 4.847 9.326 5.408 1.00 0.00 H new ATOM 271 N PRO A 21 -1.544 5.425 2.686 1.00 0.00 N ATOM 272 CA PRO A 21 -3.007 5.371 2.629 1.00 0.00 C ATOM 273 C PRO A 21 -3.578 6.172 1.465 1.00 0.00 C ATOM 274 O PRO A 21 -3.014 7.185 1.050 1.00 0.00 O ATOM 275 CB PRO A 21 -3.453 5.981 3.961 1.00 0.00 C ATOM 276 CG PRO A 21 -2.266 5.869 4.855 1.00 0.00 C ATOM 277 CD PRO A 21 -1.064 5.975 3.963 1.00 0.00 C ATOM 0 HA PRO A 21 -3.360 4.351 2.475 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.756 7.021 3.837 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -4.309 5.446 4.373 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.266 6.660 5.605 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.271 4.921 5.392 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.731 7.007 3.857 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.220 5.407 4.355 1.00 0.00 H new ATOM 285 N THR A 22 -4.699 5.706 0.947 1.00 0.00 N ATOM 286 CA THR A 22 -5.351 6.363 -0.170 1.00 0.00 C ATOM 287 C THR A 22 -6.643 7.048 0.272 1.00 0.00 C ATOM 288 O THR A 22 -6.779 7.446 1.428 1.00 0.00 O ATOM 289 CB THR A 22 -5.650 5.365 -1.303 1.00 0.00 C ATOM 290 OG1 THR A 22 -6.015 4.097 -0.752 1.00 0.00 O ATOM 291 CG2 THR A 22 -4.445 5.201 -2.216 1.00 0.00 C ATOM 0 H THR A 22 -5.179 4.871 1.284 1.00 0.00 H new ATOM 0 HA THR A 22 -4.665 7.122 -0.546 1.00 0.00 H new ATOM 0 HB THR A 22 -6.478 5.757 -1.893 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.634 3.642 -1.360 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.683 4.491 -3.008 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.189 6.164 -2.657 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.598 4.830 -1.638 1.00 0.00 H new ATOM 299 N VAL A 23 -7.594 7.169 -0.650 1.00 0.00 N ATOM 300 CA VAL A 23 -8.866 7.824 -0.363 1.00 0.00 C ATOM 301 C VAL A 23 -9.767 6.951 0.508 1.00 0.00 C ATOM 302 O VAL A 23 -10.599 7.454 1.260 1.00 0.00 O ATOM 303 CB VAL A 23 -9.614 8.188 -1.666 1.00 0.00 C ATOM 304 CG1 VAL A 23 -10.774 9.132 -1.383 1.00 0.00 C ATOM 305 CG2 VAL A 23 -8.660 8.804 -2.680 1.00 0.00 C ATOM 0 H VAL A 23 -7.507 6.821 -1.605 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.631 8.738 0.183 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.020 7.269 -2.088 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.283 9.372 -2.316 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -11.475 8.652 -0.700 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -10.395 10.048 -0.930 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.207 9.053 -3.590 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.220 9.709 -2.262 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.869 8.091 -2.915 1.00 0.00 H new ATOM 315 N THR A 24 -9.596 5.644 0.409 1.00 0.00 N ATOM 316 CA THR A 24 -10.402 4.722 1.186 1.00 0.00 C ATOM 317 C THR A 24 -9.741 4.431 2.532 1.00 0.00 C ATOM 318 O THR A 24 -8.607 3.949 2.582 1.00 0.00 O ATOM 319 CB THR A 24 -10.619 3.410 0.417 1.00 0.00 C ATOM 320 OG1 THR A 24 -10.686 3.687 -0.989 1.00 0.00 O ATOM 321 CG2 THR A 24 -11.901 2.722 0.864 1.00 0.00 C ATOM 0 H THR A 24 -8.909 5.200 -0.200 1.00 0.00 H new ATOM 0 HA THR A 24 -11.371 5.189 1.363 1.00 0.00 H new ATOM 0 HB THR A 24 -9.782 2.744 0.625 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.823 2.851 -1.481 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.031 1.796 0.304 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.841 2.497 1.929 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.750 3.380 0.679 1.00 0.00 H new ATOM 329 N PRO A 25 -10.437 4.743 3.639 1.00 0.00 N ATOM 330 CA PRO A 25 -9.926 4.517 4.996 1.00 0.00 C ATOM 331 C PRO A 25 -9.543 3.060 5.232 1.00 0.00 C ATOM 332 O PRO A 25 -10.401 2.180 5.288 1.00 0.00 O ATOM 333 CB PRO A 25 -11.098 4.917 5.897 1.00 0.00 C ATOM 334 CG PRO A 25 -11.924 5.836 5.066 1.00 0.00 C ATOM 335 CD PRO A 25 -11.780 5.349 3.652 1.00 0.00 C ATOM 0 HA PRO A 25 -9.017 5.087 5.187 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.671 4.044 6.210 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -10.749 5.411 6.804 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.967 5.818 5.382 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.580 6.866 5.162 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -12.552 4.623 3.396 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -11.860 6.166 2.935 1.00 0.00 H new ATOM 343 N GLY A 26 -8.246 2.814 5.354 1.00 0.00 N ATOM 344 CA GLY A 26 -7.762 1.467 5.577 1.00 0.00 C ATOM 345 C GLY A 26 -7.045 0.922 4.360 1.00 0.00 C ATOM 346 O GLY A 26 -6.334 -0.076 4.441 1.00 0.00 O ATOM 0 H GLY A 26 -7.518 3.527 5.302 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.085 1.460 6.432 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -8.599 0.816 5.828 1.00 0.00 H new ATOM 350 N VAL A 27 -7.232 1.590 3.233 1.00 0.00 N ATOM 351 CA VAL A 27 -6.608 1.187 1.984 1.00 0.00 C ATOM 352 C VAL A 27 -5.347 2.006 1.738 1.00 0.00 C ATOM 353 O VAL A 27 -5.341 3.222 1.928 1.00 0.00 O ATOM 354 CB VAL A 27 -7.582 1.366 0.799 1.00 0.00 C ATOM 355 CG1 VAL A 27 -6.918 1.018 -0.526 1.00 0.00 C ATOM 356 CG2 VAL A 27 -8.832 0.527 1.006 1.00 0.00 C ATOM 0 H VAL A 27 -7.817 2.422 3.159 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.345 0.132 2.063 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.868 2.417 0.760 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.632 1.155 -1.338 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.059 1.670 -0.685 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.587 -0.020 -0.506 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.507 0.665 0.161 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.556 -0.525 1.081 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.331 0.838 1.924 1.00 0.00 H new ATOM 366 N GLY A 28 -4.284 1.340 1.319 1.00 0.00 N ATOM 367 CA GLY A 28 -3.040 2.021 1.055 1.00 0.00 C ATOM 368 C GLY A 28 -2.199 1.266 0.055 1.00 0.00 C ATOM 369 O GLY A 28 -2.303 0.037 -0.053 1.00 0.00 O ATOM 0 H GLY A 28 -4.263 0.333 1.157 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.245 3.023 0.677 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.484 2.139 1.985 1.00 0.00 H new ATOM 373 N ILE A 29 -1.356 1.997 -0.653 1.00 0.00 N ATOM 374 CA ILE A 29 -0.500 1.417 -1.677 1.00 0.00 C ATOM 375 C ILE A 29 0.972 1.587 -1.330 1.00 0.00 C ATOM 376 O ILE A 29 1.389 2.609 -0.789 1.00 0.00 O ATOM 377 CB ILE A 29 -0.796 2.027 -3.071 1.00 0.00 C ATOM 378 CG1 ILE A 29 0.379 1.828 -4.039 1.00 0.00 C ATOM 379 CG2 ILE A 29 -1.141 3.506 -2.952 1.00 0.00 C ATOM 380 CD1 ILE A 29 0.055 2.189 -5.473 1.00 0.00 C ATOM 0 H ILE A 29 -1.245 3.004 -0.537 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.722 0.351 -1.715 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.657 1.499 -3.480 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.221 2.433 -3.703 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.698 0.787 -3.999 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -1.345 3.913 -3.942 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.023 3.624 -2.322 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.302 4.040 -2.506 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.933 2.023 -6.097 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.766 1.567 -5.828 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.235 3.238 -5.527 1.00 0.00 H new ATOM 392 N CYS A 30 1.743 0.568 -1.650 1.00 0.00 N ATOM 393 CA CYS A 30 3.175 0.562 -1.384 1.00 0.00 C ATOM 394 C CYS A 30 3.922 1.369 -2.430 1.00 0.00 C ATOM 395 O CYS A 30 3.624 1.304 -3.627 1.00 0.00 O ATOM 396 CB CYS A 30 3.695 -0.865 -1.353 1.00 0.00 C ATOM 397 SG CYS A 30 2.797 -1.943 -0.195 1.00 0.00 S ATOM 0 H CYS A 30 1.400 -0.280 -2.101 1.00 0.00 H new ATOM 0 HA CYS A 30 3.345 1.023 -0.411 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.630 -1.288 -2.355 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.750 -0.852 -1.080 1.00 0.00 H new ATOM 402 N SER A 31 4.899 2.114 -1.959 1.00 0.00 N ATOM 403 CA SER A 31 5.704 2.974 -2.802 1.00 0.00 C ATOM 404 C SER A 31 7.030 2.298 -3.158 1.00 0.00 C ATOM 405 O SER A 31 7.203 1.104 -2.916 1.00 0.00 O ATOM 406 CB SER A 31 5.930 4.293 -2.063 1.00 0.00 C ATOM 407 OG SER A 31 4.739 4.701 -1.422 1.00 0.00 O ATOM 0 H SER A 31 5.159 2.141 -0.973 1.00 0.00 H new ATOM 0 HA SER A 31 5.187 3.169 -3.741 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.726 4.175 -1.328 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.256 5.061 -2.765 1.00 0.00 H new ATOM 0 HG SER A 31 4.615 4.181 -0.601 1.00 0.00 H new ATOM 413 N SER A 32 7.944 3.064 -3.746 1.00 0.00 N ATOM 414 CA SER A 32 9.256 2.561 -4.147 1.00 0.00 C ATOM 415 C SER A 32 9.988 1.876 -2.995 1.00 0.00 C ATOM 416 O SER A 32 10.571 0.804 -3.166 1.00 0.00 O ATOM 417 CB SER A 32 10.095 3.724 -4.667 1.00 0.00 C ATOM 418 OG SER A 32 9.326 4.554 -5.520 1.00 0.00 O ATOM 0 H SER A 32 7.797 4.051 -3.958 1.00 0.00 H new ATOM 0 HA SER A 32 9.107 1.815 -4.927 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.475 4.308 -3.829 1.00 0.00 H new ATOM 0 HB3 SER A 32 10.961 3.341 -5.207 1.00 0.00 H new ATOM 0 HG SER A 32 9.002 4.029 -6.282 1.00 0.00 H new ATOM 424 N SER A 33 9.964 2.521 -1.843 1.00 0.00 N ATOM 425 CA SER A 33 10.612 2.031 -0.646 1.00 0.00 C ATOM 426 C SER A 33 9.863 2.593 0.550 1.00 0.00 C ATOM 427 O SER A 33 8.708 3.027 0.350 1.00 0.00 O ATOM 428 CB SER A 33 12.085 2.451 -0.619 1.00 0.00 C ATOM 429 OG SER A 33 12.751 2.027 -1.799 1.00 0.00 O ATOM 430 OXT SER A 33 10.418 2.620 1.664 1.00 0.00 O ATOM 0 H SER A 33 9.486 3.413 -1.714 1.00 0.00 H new ATOM 0 HA SER A 33 10.589 0.942 -0.621 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.157 3.534 -0.524 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.575 2.021 0.255 1.00 0.00 H new ATOM 0 HG SER A 33 13.690 2.306 -1.763 1.00 0.00 H new TER 436 SER A 33