USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 205 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 LYS NZ :NH3+ 148:sc= 0.413 (180deg=0.083) USER MOD Single : A 6 GLN : amide:sc= -0.795 X(o=-0.79,f=-0.7) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0452 USER MOD Single : A 22 THR OG1 : rot -44:sc= 0.838 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -162:sc= -1.45! USER MOD Single : A 32 SER OG : rot 180:sc= 0.0621 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0932 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 7.117 -4.735 -5.062 1.00 0.00 N ATOM 11 CA CYS A 2 5.923 -4.545 -4.253 1.00 0.00 C ATOM 12 C CYS A 2 5.250 -3.226 -4.607 1.00 0.00 C ATOM 13 O CYS A 2 4.083 -3.008 -4.289 1.00 0.00 O ATOM 14 CB CYS A 2 6.268 -4.581 -2.767 1.00 0.00 C ATOM 15 SG CYS A 2 7.615 -3.459 -2.282 1.00 0.00 S ATOM 0 HA CYS A 2 5.231 -5.360 -4.465 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.376 -4.328 -2.193 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.544 -5.600 -2.495 1.00 0.00 H new ATOM 20 N GLU A 3 6.002 -2.352 -5.264 1.00 0.00 N ATOM 21 CA GLU A 3 5.490 -1.057 -5.686 1.00 0.00 C ATOM 22 C GLU A 3 4.308 -1.244 -6.626 1.00 0.00 C ATOM 23 O GLU A 3 4.284 -2.177 -7.431 1.00 0.00 O ATOM 24 CB GLU A 3 6.565 -0.225 -6.405 1.00 0.00 C ATOM 25 CG GLU A 3 8.003 -0.503 -5.972 1.00 0.00 C ATOM 26 CD GLU A 3 8.548 -1.809 -6.515 1.00 0.00 C ATOM 27 OE1 GLU A 3 8.838 -1.897 -7.721 1.00 0.00 O ATOM 28 OE2 GLU A 3 8.662 -2.777 -5.735 1.00 0.00 O ATOM 0 H GLU A 3 6.976 -2.520 -5.517 1.00 0.00 H new ATOM 0 HA GLU A 3 5.180 -0.524 -4.787 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.484 -0.406 -7.477 1.00 0.00 H new ATOM 0 HB3 GLU A 3 6.352 0.832 -6.243 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.641 0.316 -6.305 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.051 -0.522 -4.883 1.00 0.00 H new ATOM 35 N GLY A 4 3.328 -0.366 -6.508 1.00 0.00 N ATOM 36 CA GLY A 4 2.157 -0.441 -7.359 1.00 0.00 C ATOM 37 C GLY A 4 1.058 -1.310 -6.778 1.00 0.00 C ATOM 38 O GLY A 4 -0.068 -1.304 -7.276 1.00 0.00 O ATOM 0 H GLY A 4 3.320 0.401 -5.836 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.769 0.564 -7.524 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.447 -0.834 -8.333 1.00 0.00 H new ATOM 42 N LYS A 5 1.375 -2.056 -5.728 1.00 0.00 N ATOM 43 CA LYS A 5 0.389 -2.924 -5.097 1.00 0.00 C ATOM 44 C LYS A 5 -0.380 -2.176 -4.023 1.00 0.00 C ATOM 45 O LYS A 5 -0.025 -1.059 -3.644 1.00 0.00 O ATOM 46 CB LYS A 5 1.050 -4.153 -4.479 1.00 0.00 C ATOM 47 CG LYS A 5 1.802 -5.021 -5.472 1.00 0.00 C ATOM 48 CD LYS A 5 2.620 -6.078 -4.753 1.00 0.00 C ATOM 49 CE LYS A 5 3.081 -7.175 -5.695 1.00 0.00 C ATOM 50 NZ LYS A 5 4.023 -8.110 -5.023 1.00 0.00 N ATOM 0 H LYS A 5 2.300 -2.078 -5.298 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.302 -3.248 -5.875 1.00 0.00 H new ATOM 0 HB2 LYS A 5 1.741 -3.828 -3.702 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.284 -4.757 -3.992 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.096 -5.500 -6.150 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.458 -4.399 -6.081 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.488 -5.611 -4.287 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.025 -6.515 -3.951 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.216 -7.729 -6.061 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.566 -6.730 -6.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.907 -9.064 -5.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.000 -7.788 -5.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.822 -8.132 -4.003 1.00 0.00 H new ATOM 64 N GLN A 6 -1.413 -2.823 -3.522 1.00 0.00 N ATOM 65 CA GLN A 6 -2.266 -2.244 -2.498 1.00 0.00 C ATOM 66 C GLN A 6 -1.857 -2.736 -1.116 1.00 0.00 C ATOM 67 O GLN A 6 -1.470 -3.895 -0.945 1.00 0.00 O ATOM 68 CB GLN A 6 -3.729 -2.608 -2.775 1.00 0.00 C ATOM 69 CG GLN A 6 -4.722 -1.909 -1.860 1.00 0.00 C ATOM 70 CD GLN A 6 -6.153 -2.343 -2.109 1.00 0.00 C ATOM 71 OE1 GLN A 6 -6.521 -2.708 -3.223 1.00 0.00 O ATOM 72 NE2 GLN A 6 -6.971 -2.304 -1.070 1.00 0.00 N ATOM 0 H GLN A 6 -1.686 -3.762 -3.811 1.00 0.00 H new ATOM 0 HA GLN A 6 -2.154 -1.160 -2.523 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.966 -2.359 -3.809 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.851 -3.686 -2.671 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -4.460 -2.114 -0.822 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.644 -0.831 -2.002 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -6.627 -1.995 -0.161 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.946 -2.583 -1.178 1.00 0.00 H new ATOM 81 N CYS A 7 -1.932 -1.850 -0.138 1.00 0.00 N ATOM 82 CA CYS A 7 -1.588 -2.192 1.229 1.00 0.00 C ATOM 83 C CYS A 7 -2.716 -1.782 2.172 1.00 0.00 C ATOM 84 O CYS A 7 -3.796 -1.384 1.726 1.00 0.00 O ATOM 85 CB CYS A 7 -0.265 -1.535 1.641 1.00 0.00 C ATOM 86 SG CYS A 7 -0.299 0.284 1.675 1.00 0.00 S ATOM 0 H CYS A 7 -2.230 -0.883 -0.268 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.457 -3.272 1.294 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.013 -1.898 2.630 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.516 -1.858 0.952 1.00 0.00 H new ATOM 91 N GLY A 8 -2.461 -1.874 3.470 1.00 0.00 N ATOM 92 CA GLY A 8 -3.467 -1.529 4.452 1.00 0.00 C ATOM 93 C GLY A 8 -3.971 -2.763 5.169 1.00 0.00 C ATOM 94 O GLY A 8 -3.179 -3.489 5.778 1.00 0.00 O ATOM 0 H GLY A 8 -1.571 -2.183 3.861 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.049 -0.829 5.175 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.299 -1.023 3.963 1.00 0.00 H new ATOM 98 N LEU A 9 -5.277 -3.015 5.082 1.00 0.00 N ATOM 99 CA LEU A 9 -5.874 -4.187 5.719 1.00 0.00 C ATOM 100 C LEU A 9 -5.213 -5.457 5.187 1.00 0.00 C ATOM 101 O LEU A 9 -4.892 -6.372 5.944 1.00 0.00 O ATOM 102 CB LEU A 9 -7.396 -4.229 5.499 1.00 0.00 C ATOM 103 CG LEU A 9 -7.865 -4.381 4.047 1.00 0.00 C ATOM 104 CD1 LEU A 9 -9.171 -5.158 3.991 1.00 0.00 C ATOM 105 CD2 LEU A 9 -8.037 -3.019 3.389 1.00 0.00 C ATOM 0 H LEU A 9 -5.939 -2.425 4.578 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.702 -4.121 6.793 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.804 -5.057 6.079 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.826 -3.313 5.904 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.102 -4.934 3.499 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.491 -5.258 2.954 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.024 -6.148 4.422 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -9.936 -4.626 4.557 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.370 -3.152 2.360 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.779 -2.440 3.939 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.085 -2.488 3.397 1.00 0.00 H new ATOM 117 N PHE A 10 -4.992 -5.485 3.881 1.00 0.00 N ATOM 118 CA PHE A 10 -4.334 -6.603 3.232 1.00 0.00 C ATOM 119 C PHE A 10 -3.266 -6.045 2.302 1.00 0.00 C ATOM 120 O PHE A 10 -3.522 -5.114 1.541 1.00 0.00 O ATOM 121 CB PHE A 10 -5.339 -7.491 2.474 1.00 0.00 C ATOM 122 CG PHE A 10 -5.835 -6.922 1.170 1.00 0.00 C ATOM 123 CD1 PHE A 10 -6.848 -5.979 1.148 1.00 0.00 C ATOM 124 CD2 PHE A 10 -5.287 -7.341 -0.033 1.00 0.00 C ATOM 125 CE1 PHE A 10 -7.306 -5.462 -0.049 1.00 0.00 C ATOM 126 CE2 PHE A 10 -5.741 -6.827 -1.233 1.00 0.00 C ATOM 127 CZ PHE A 10 -6.751 -5.886 -1.240 1.00 0.00 C ATOM 0 H PHE A 10 -5.264 -4.735 3.246 1.00 0.00 H new ATOM 0 HA PHE A 10 -3.871 -7.245 3.982 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.872 -8.456 2.278 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.196 -7.677 3.121 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.285 -5.643 2.077 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -4.497 -8.077 -0.032 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -8.097 -4.727 -0.053 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.306 -7.161 -2.164 1.00 0.00 H new ATOM 0 HZ PHE A 10 -7.107 -5.482 -2.176 1.00 0.00 H new ATOM 137 N ARG A 11 -2.059 -6.568 2.406 1.00 0.00 N ATOM 138 CA ARG A 11 -0.964 -6.087 1.581 1.00 0.00 C ATOM 139 C ARG A 11 -0.205 -7.236 0.940 1.00 0.00 C ATOM 140 O ARG A 11 0.074 -8.244 1.585 1.00 0.00 O ATOM 141 CB ARG A 11 -0.003 -5.219 2.408 1.00 0.00 C ATOM 142 CG ARG A 11 0.474 -5.873 3.698 1.00 0.00 C ATOM 143 CD ARG A 11 -0.410 -5.500 4.881 1.00 0.00 C ATOM 144 NE ARG A 11 -0.213 -6.401 6.017 1.00 0.00 N ATOM 145 CZ ARG A 11 -1.068 -6.519 7.037 1.00 0.00 C ATOM 146 NH1 ARG A 11 -2.162 -5.765 7.087 1.00 0.00 N ATOM 147 NH2 ARG A 11 -0.820 -7.385 8.015 1.00 0.00 N ATOM 0 H ARG A 11 -1.811 -7.321 3.048 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.396 -5.479 0.786 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.865 -4.973 1.796 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.498 -4.279 2.652 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.480 -6.956 3.576 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.501 -5.569 3.901 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.193 -4.477 5.188 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.456 -5.526 4.575 1.00 0.00 H new ATOM 0 HE ARG A 11 0.630 -6.975 6.031 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.352 -5.092 6.344 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.811 -5.859 7.868 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.023 -7.959 7.986 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.472 -7.475 8.794 1.00 0.00 H new ATOM 161 N SER A 12 0.119 -7.077 -0.332 1.00 0.00 N ATOM 162 CA SER A 12 0.878 -8.077 -1.065 1.00 0.00 C ATOM 163 C SER A 12 2.334 -7.625 -1.152 1.00 0.00 C ATOM 164 O SER A 12 3.053 -7.913 -2.120 1.00 0.00 O ATOM 165 CB SER A 12 0.276 -8.265 -2.458 1.00 0.00 C ATOM 166 OG SER A 12 -0.550 -7.166 -2.806 1.00 0.00 O ATOM 0 H SER A 12 -0.134 -6.257 -0.883 1.00 0.00 H new ATOM 0 HA SER A 12 0.836 -9.036 -0.548 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.075 -8.371 -3.192 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.307 -9.186 -2.485 1.00 0.00 H new ATOM 0 HG SER A 12 -0.923 -7.307 -3.701 1.00 0.00 H new ATOM 172 N CYS A 13 2.747 -6.907 -0.115 1.00 0.00 N ATOM 173 CA CYS A 13 4.086 -6.361 -0.014 1.00 0.00 C ATOM 174 C CYS A 13 4.706 -6.751 1.321 1.00 0.00 C ATOM 175 O CYS A 13 3.991 -6.982 2.297 1.00 0.00 O ATOM 176 CB CYS A 13 4.019 -4.837 -0.138 1.00 0.00 C ATOM 177 SG CYS A 13 2.787 -4.259 -1.352 1.00 0.00 S ATOM 0 H CYS A 13 2.153 -6.688 0.685 1.00 0.00 H new ATOM 0 HA CYS A 13 4.705 -6.762 -0.816 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.784 -4.411 0.837 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.002 -4.460 -0.422 1.00 0.00 H new ATOM 182 N GLY A 14 6.030 -6.827 1.363 1.00 0.00 N ATOM 183 CA GLY A 14 6.709 -7.195 2.589 1.00 0.00 C ATOM 184 C GLY A 14 7.115 -5.986 3.404 1.00 0.00 C ATOM 185 O GLY A 14 6.723 -4.861 3.090 1.00 0.00 O ATOM 0 H GLY A 14 6.645 -6.641 0.571 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.056 -7.831 3.187 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.595 -7.783 2.349 1.00 0.00 H new ATOM 189 N GLY A 15 7.915 -6.212 4.438 1.00 0.00 N ATOM 190 CA GLY A 15 8.364 -5.126 5.291 1.00 0.00 C ATOM 191 C GLY A 15 9.522 -4.355 4.690 1.00 0.00 C ATOM 192 O GLY A 15 10.574 -4.215 5.310 1.00 0.00 O ATOM 0 H GLY A 15 8.263 -7.133 4.703 1.00 0.00 H new ATOM 0 HA2 GLY A 15 7.533 -4.444 5.473 1.00 0.00 H new ATOM 0 HA3 GLY A 15 8.663 -5.529 6.259 1.00 0.00 H new ATOM 196 N GLY A 16 9.327 -3.871 3.474 1.00 0.00 N ATOM 197 CA GLY A 16 10.355 -3.111 2.794 1.00 0.00 C ATOM 198 C GLY A 16 9.759 -2.174 1.768 1.00 0.00 C ATOM 199 O GLY A 16 10.419 -1.787 0.810 1.00 0.00 O ATOM 0 H GLY A 16 8.466 -3.992 2.941 1.00 0.00 H new ATOM 0 HA2 GLY A 16 10.928 -2.538 3.523 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.051 -3.793 2.306 1.00 0.00 H new ATOM 203 N CYS A 17 8.497 -1.827 1.973 1.00 0.00 N ATOM 204 CA CYS A 17 7.783 -0.938 1.071 1.00 0.00 C ATOM 205 C CYS A 17 6.935 0.027 1.888 1.00 0.00 C ATOM 206 O CYS A 17 6.414 -0.337 2.944 1.00 0.00 O ATOM 207 CB CYS A 17 6.887 -1.740 0.123 1.00 0.00 C ATOM 208 SG CYS A 17 7.497 -3.420 -0.257 1.00 0.00 S ATOM 0 H CYS A 17 7.942 -2.152 2.765 1.00 0.00 H new ATOM 0 HA CYS A 17 8.506 -0.382 0.474 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.893 -1.819 0.563 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.779 -1.187 -0.810 1.00 0.00 H new ATOM 213 N ARG A 18 6.798 1.251 1.406 1.00 0.00 N ATOM 214 CA ARG A 18 6.023 2.258 2.111 1.00 0.00 C ATOM 215 C ARG A 18 4.544 2.079 1.833 1.00 0.00 C ATOM 216 O ARG A 18 4.145 1.872 0.691 1.00 0.00 O ATOM 217 CB ARG A 18 6.461 3.663 1.701 1.00 0.00 C ATOM 218 CG ARG A 18 6.434 4.665 2.843 1.00 0.00 C ATOM 219 CD ARG A 18 7.799 5.299 3.056 1.00 0.00 C ATOM 220 NE ARG A 18 8.843 4.296 3.261 1.00 0.00 N ATOM 221 CZ ARG A 18 9.570 4.186 4.371 1.00 0.00 C ATOM 222 NH1 ARG A 18 9.390 5.035 5.380 1.00 0.00 N ATOM 223 NH2 ARG A 18 10.476 3.224 4.470 1.00 0.00 N ATOM 0 H ARG A 18 7.213 1.571 0.531 1.00 0.00 H new ATOM 0 HA ARG A 18 6.201 2.134 3.179 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.471 3.616 1.294 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.811 4.018 0.901 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.699 5.442 2.630 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.115 4.167 3.759 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.052 5.914 2.192 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.760 5.963 3.920 1.00 0.00 H new ATOM 0 HE ARG A 18 9.026 3.637 2.504 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.692 5.775 5.305 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.950 4.946 6.228 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.614 2.572 3.698 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.035 3.136 5.318 1.00 0.00 H new ATOM 237 N CYS A 19 3.739 2.147 2.875 1.00 0.00 N ATOM 238 CA CYS A 19 2.305 2.008 2.726 1.00 0.00 C ATOM 239 C CYS A 19 1.650 3.375 2.820 1.00 0.00 C ATOM 240 O CYS A 19 1.380 3.876 3.912 1.00 0.00 O ATOM 241 CB CYS A 19 1.739 1.065 3.793 1.00 0.00 C ATOM 242 SG CYS A 19 -0.050 0.737 3.638 1.00 0.00 S ATOM 0 H CYS A 19 4.054 2.298 3.833 1.00 0.00 H new ATOM 0 HA CYS A 19 2.090 1.576 1.749 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.275 0.117 3.744 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.934 1.491 4.777 1.00 0.00 H new ATOM 247 N TRP A 20 1.434 3.988 1.670 1.00 0.00 N ATOM 248 CA TRP A 20 0.815 5.298 1.613 1.00 0.00 C ATOM 249 C TRP A 20 -0.692 5.152 1.469 1.00 0.00 C ATOM 250 O TRP A 20 -1.171 4.540 0.516 1.00 0.00 O ATOM 251 CB TRP A 20 1.400 6.107 0.456 1.00 0.00 C ATOM 252 CG TRP A 20 2.779 6.622 0.741 1.00 0.00 C ATOM 253 CD1 TRP A 20 3.961 6.146 0.245 1.00 0.00 C ATOM 254 CD2 TRP A 20 3.120 7.712 1.607 1.00 0.00 C ATOM 255 NE1 TRP A 20 5.010 6.880 0.740 1.00 0.00 N ATOM 256 CE2 TRP A 20 4.521 7.847 1.579 1.00 0.00 C ATOM 257 CE3 TRP A 20 2.374 8.590 2.398 1.00 0.00 C ATOM 258 CZ2 TRP A 20 5.189 8.823 2.312 1.00 0.00 C ATOM 259 CZ3 TRP A 20 3.038 9.557 3.126 1.00 0.00 C ATOM 260 CH2 TRP A 20 4.434 9.668 3.079 1.00 0.00 C ATOM 0 H TRP A 20 1.679 3.597 0.760 1.00 0.00 H new ATOM 0 HA TRP A 20 1.022 5.834 2.539 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.428 5.484 -0.438 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.742 6.948 0.238 1.00 0.00 H new ATOM 0 HD1 TRP A 20 4.055 5.314 -0.437 1.00 0.00 H new ATOM 0 HE1 TRP A 20 5.994 6.730 0.519 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.297 8.513 2.439 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.265 8.910 2.277 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 2.472 10.240 3.742 1.00 0.00 H new ATOM 0 HH2 TRP A 20 4.924 10.436 3.660 1.00 0.00 H new ATOM 271 N PRO A 21 -1.454 5.699 2.428 1.00 0.00 N ATOM 272 CA PRO A 21 -2.916 5.608 2.426 1.00 0.00 C ATOM 273 C PRO A 21 -3.562 6.315 1.242 1.00 0.00 C ATOM 274 O PRO A 21 -2.987 7.230 0.651 1.00 0.00 O ATOM 275 CB PRO A 21 -3.335 6.283 3.733 1.00 0.00 C ATOM 276 CG PRO A 21 -2.172 7.122 4.141 1.00 0.00 C ATOM 277 CD PRO A 21 -0.945 6.455 3.584 1.00 0.00 C ATOM 0 HA PRO A 21 -3.238 4.570 2.342 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -4.227 6.892 3.591 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -3.572 5.543 4.498 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.271 8.136 3.754 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.112 7.199 5.227 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.193 7.185 3.285 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.478 5.798 4.318 1.00 0.00 H new ATOM 285 N THR A 22 -4.765 5.879 0.913 1.00 0.00 N ATOM 286 CA THR A 22 -5.510 6.451 -0.194 1.00 0.00 C ATOM 287 C THR A 22 -6.772 7.147 0.310 1.00 0.00 C ATOM 288 O THR A 22 -6.813 7.622 1.444 1.00 0.00 O ATOM 289 CB THR A 22 -5.897 5.376 -1.228 1.00 0.00 C ATOM 290 OG1 THR A 22 -6.629 4.323 -0.590 1.00 0.00 O ATOM 291 CG2 THR A 22 -4.663 4.802 -1.912 1.00 0.00 C ATOM 0 H THR A 22 -5.249 5.125 1.401 1.00 0.00 H new ATOM 0 HA THR A 22 -4.862 7.181 -0.678 1.00 0.00 H new ATOM 0 HB THR A 22 -6.522 5.847 -1.986 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.191 4.084 0.253 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.967 4.046 -2.636 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.127 5.601 -2.424 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.011 4.348 -1.165 1.00 0.00 H new ATOM 299 N VAL A 23 -7.802 7.184 -0.527 1.00 0.00 N ATOM 300 CA VAL A 23 -9.057 7.829 -0.165 1.00 0.00 C ATOM 301 C VAL A 23 -9.907 6.918 0.716 1.00 0.00 C ATOM 302 O VAL A 23 -10.758 7.380 1.473 1.00 0.00 O ATOM 303 CB VAL A 23 -9.868 8.229 -1.420 1.00 0.00 C ATOM 304 CG1 VAL A 23 -11.014 9.162 -1.053 1.00 0.00 C ATOM 305 CG2 VAL A 23 -8.966 8.876 -2.462 1.00 0.00 C ATOM 0 H VAL A 23 -7.792 6.775 -1.461 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.803 8.731 0.392 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.292 7.321 -1.849 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.569 9.428 -1.953 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -11.680 8.661 -0.351 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -10.614 10.065 -0.592 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.557 9.149 -3.336 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.507 9.770 -2.041 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.187 8.172 -2.756 1.00 0.00 H new ATOM 315 N THR A 24 -9.667 5.622 0.621 1.00 0.00 N ATOM 316 CA THR A 24 -10.420 4.662 1.405 1.00 0.00 C ATOM 317 C THR A 24 -9.688 4.334 2.705 1.00 0.00 C ATOM 318 O THR A 24 -8.524 3.930 2.685 1.00 0.00 O ATOM 319 CB THR A 24 -10.662 3.376 0.598 1.00 0.00 C ATOM 320 OG1 THR A 24 -10.857 3.714 -0.781 1.00 0.00 O ATOM 321 CG2 THR A 24 -11.880 2.626 1.118 1.00 0.00 C ATOM 0 H THR A 24 -8.959 5.212 0.011 1.00 0.00 H new ATOM 0 HA THR A 24 -11.384 5.108 1.651 1.00 0.00 H new ATOM 0 HB THR A 24 -9.792 2.728 0.705 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.010 2.897 -1.300 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.028 1.721 0.530 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.724 2.358 2.163 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.762 3.262 1.034 1.00 0.00 H new ATOM 329 N PRO A 25 -10.358 4.533 3.852 1.00 0.00 N ATOM 330 CA PRO A 25 -9.779 4.260 5.171 1.00 0.00 C ATOM 331 C PRO A 25 -9.347 2.804 5.316 1.00 0.00 C ATOM 332 O PRO A 25 -10.177 1.896 5.339 1.00 0.00 O ATOM 333 CB PRO A 25 -10.916 4.584 6.146 1.00 0.00 C ATOM 334 CG PRO A 25 -11.831 5.479 5.385 1.00 0.00 C ATOM 335 CD PRO A 25 -11.735 5.043 3.953 1.00 0.00 C ATOM 0 HA PRO A 25 -8.878 4.847 5.349 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.429 3.678 6.470 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -10.539 5.075 7.043 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.854 5.394 5.751 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.538 6.523 5.496 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -12.469 4.273 3.716 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -11.910 5.872 3.267 1.00 0.00 H new ATOM 343 N GLY A 26 -8.040 2.591 5.401 1.00 0.00 N ATOM 344 CA GLY A 26 -7.513 1.248 5.534 1.00 0.00 C ATOM 345 C GLY A 26 -6.925 0.747 4.233 1.00 0.00 C ATOM 346 O GLY A 26 -6.350 -0.340 4.176 1.00 0.00 O ATOM 0 H GLY A 26 -7.334 3.327 5.380 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.747 1.233 6.309 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -8.308 0.575 5.857 1.00 0.00 H new ATOM 350 N VAL A 27 -7.076 1.549 3.190 1.00 0.00 N ATOM 351 CA VAL A 27 -6.565 1.210 1.872 1.00 0.00 C ATOM 352 C VAL A 27 -5.400 2.120 1.509 1.00 0.00 C ATOM 353 O VAL A 27 -5.470 3.335 1.700 1.00 0.00 O ATOM 354 CB VAL A 27 -7.669 1.347 0.801 1.00 0.00 C ATOM 355 CG1 VAL A 27 -7.125 1.081 -0.595 1.00 0.00 C ATOM 356 CG2 VAL A 27 -8.833 0.418 1.108 1.00 0.00 C ATOM 0 H VAL A 27 -7.554 2.449 3.233 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.226 0.174 1.901 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.030 2.375 0.827 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.928 1.186 -1.325 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.335 1.797 -0.820 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.722 0.069 -0.642 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.600 0.530 0.342 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.481 -0.614 1.121 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.253 0.671 2.081 1.00 0.00 H new ATOM 366 N GLY A 28 -4.336 1.532 0.995 1.00 0.00 N ATOM 367 CA GLY A 28 -3.178 2.298 0.605 1.00 0.00 C ATOM 368 C GLY A 28 -2.421 1.619 -0.512 1.00 0.00 C ATOM 369 O GLY A 28 -2.874 0.606 -1.042 1.00 0.00 O ATOM 0 H GLY A 28 -4.254 0.527 0.840 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.488 3.293 0.285 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.521 2.431 1.464 1.00 0.00 H new ATOM 373 N ILE A 29 -1.270 2.162 -0.859 1.00 0.00 N ATOM 374 CA ILE A 29 -0.448 1.599 -1.921 1.00 0.00 C ATOM 375 C ILE A 29 1.012 1.505 -1.495 1.00 0.00 C ATOM 376 O ILE A 29 1.536 2.385 -0.807 1.00 0.00 O ATOM 377 CB ILE A 29 -0.577 2.410 -3.235 1.00 0.00 C ATOM 378 CG1 ILE A 29 0.613 2.162 -4.172 1.00 0.00 C ATOM 379 CG2 ILE A 29 -0.727 3.897 -2.942 1.00 0.00 C ATOM 380 CD1 ILE A 29 0.441 2.772 -5.548 1.00 0.00 C ATOM 0 H ILE A 29 -0.879 2.996 -0.421 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.817 0.591 -2.112 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.477 2.065 -3.744 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.515 2.568 -3.714 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.764 1.088 -4.277 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.816 4.445 -3.880 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.621 4.061 -2.340 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.148 4.250 -2.396 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.321 2.556 -6.154 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.442 2.348 -6.026 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.321 3.851 -5.455 1.00 0.00 H new ATOM 392 N CYS A 30 1.646 0.419 -1.902 1.00 0.00 N ATOM 393 CA CYS A 30 3.046 0.173 -1.578 1.00 0.00 C ATOM 394 C CYS A 30 3.960 0.943 -2.510 1.00 0.00 C ATOM 395 O CYS A 30 3.749 0.991 -3.725 1.00 0.00 O ATOM 396 CB CYS A 30 3.382 -1.312 -1.667 1.00 0.00 C ATOM 397 SG CYS A 30 2.280 -2.402 -0.710 1.00 0.00 S ATOM 0 H CYS A 30 1.211 -0.314 -2.462 1.00 0.00 H new ATOM 0 HA CYS A 30 3.203 0.512 -0.554 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.351 -1.615 -2.713 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.405 -1.460 -1.322 1.00 0.00 H new ATOM 402 N SER A 31 4.971 1.544 -1.926 1.00 0.00 N ATOM 403 CA SER A 31 5.946 2.312 -2.666 1.00 0.00 C ATOM 404 C SER A 31 7.232 1.502 -2.804 1.00 0.00 C ATOM 405 O SER A 31 7.267 0.337 -2.411 1.00 0.00 O ATOM 406 CB SER A 31 6.177 3.634 -1.942 1.00 0.00 C ATOM 407 OG SER A 31 4.959 4.108 -1.415 1.00 0.00 O ATOM 0 H SER A 31 5.141 1.514 -0.921 1.00 0.00 H new ATOM 0 HA SER A 31 5.588 2.531 -3.672 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.903 3.498 -1.140 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.596 4.368 -2.630 1.00 0.00 H new ATOM 0 HG SER A 31 5.042 5.062 -1.205 1.00 0.00 H new ATOM 413 N SER A 32 8.272 2.114 -3.357 1.00 0.00 N ATOM 414 CA SER A 32 9.551 1.439 -3.566 1.00 0.00 C ATOM 415 C SER A 32 10.122 0.848 -2.274 1.00 0.00 C ATOM 416 O SER A 32 10.496 -0.322 -2.234 1.00 0.00 O ATOM 417 CB SER A 32 10.542 2.424 -4.178 1.00 0.00 C ATOM 418 OG SER A 32 9.887 3.275 -5.109 1.00 0.00 O ATOM 0 H SER A 32 8.256 3.084 -3.672 1.00 0.00 H new ATOM 0 HA SER A 32 9.380 0.603 -4.244 1.00 0.00 H new ATOM 0 HB2 SER A 32 11.003 3.022 -3.391 1.00 0.00 H new ATOM 0 HB3 SER A 32 11.344 1.880 -4.676 1.00 0.00 H new ATOM 0 HG SER A 32 10.536 3.902 -5.492 1.00 0.00 H new ATOM 424 N SER A 33 10.195 1.661 -1.229 1.00 0.00 N ATOM 425 CA SER A 33 10.726 1.220 0.050 1.00 0.00 C ATOM 426 C SER A 33 10.077 2.012 1.176 1.00 0.00 C ATOM 427 O SER A 33 10.375 1.741 2.356 1.00 0.00 O ATOM 428 CB SER A 33 12.248 1.393 0.084 1.00 0.00 C ATOM 429 OG SER A 33 12.855 0.778 -1.043 1.00 0.00 O ATOM 430 OXT SER A 33 9.266 2.912 0.870 1.00 0.00 O ATOM 0 H SER A 33 9.891 2.634 -1.244 1.00 0.00 H new ATOM 0 HA SER A 33 10.498 0.162 0.183 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.497 2.454 0.102 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.647 0.957 1.000 1.00 0.00 H new ATOM 0 HG SER A 33 13.826 0.903 -1.000 1.00 0.00 H new