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+ -152:sc= 2.1 (180deg=0.851) USER MOD Single : A 6 GLN : amide:sc= -0.12 X(o=-0.12,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -54:sc= 0.364 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -167:sc= -1.54! USER MOD Single : A 32 SER OG : rot -70:sc= 1.22 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0787 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 9.126 -1.048 -5.478 1.00 0.00 N ATOM 11 CA CYS A 2 7.993 -1.801 -4.959 1.00 0.00 C ATOM 12 C CYS A 2 6.683 -1.054 -5.214 1.00 0.00 C ATOM 13 O CYS A 2 5.716 -1.187 -4.463 1.00 0.00 O ATOM 14 CB CYS A 2 8.185 -2.045 -3.460 1.00 0.00 C ATOM 15 SG CYS A 2 7.087 -3.313 -2.751 1.00 0.00 S ATOM 0 HA CYS A 2 7.940 -2.759 -5.476 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.220 -2.339 -3.283 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.025 -1.107 -2.929 1.00 0.00 H new ATOM 20 N GLU A 3 6.651 -0.272 -6.283 1.00 0.00 N ATOM 21 CA GLU A 3 5.461 0.489 -6.629 1.00 0.00 C ATOM 22 C GLU A 3 4.424 -0.427 -7.264 1.00 0.00 C ATOM 23 O GLU A 3 4.753 -1.518 -7.742 1.00 0.00 O ATOM 24 CB GLU A 3 5.796 1.635 -7.594 1.00 0.00 C ATOM 25 CG GLU A 3 7.032 2.437 -7.214 1.00 0.00 C ATOM 26 CD GLU A 3 8.315 1.803 -7.715 1.00 0.00 C ATOM 27 OE1 GLU A 3 8.255 0.697 -8.289 1.00 0.00 O ATOM 28 OE2 GLU A 3 9.397 2.388 -7.516 1.00 0.00 O ATOM 0 H GLU A 3 7.434 -0.148 -6.924 1.00 0.00 H new ATOM 0 HA GLU A 3 5.058 0.919 -5.712 1.00 0.00 H new ATOM 0 HB2 GLU A 3 5.939 1.222 -8.593 1.00 0.00 H new ATOM 0 HB3 GLU A 3 4.942 2.310 -7.647 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.946 3.445 -7.621 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.078 2.534 -6.129 1.00 0.00 H new ATOM 35 N GLY A 4 3.174 0.006 -7.257 1.00 0.00 N ATOM 36 CA GLY A 4 2.114 -0.789 -7.843 1.00 0.00 C ATOM 37 C GLY A 4 1.738 -1.976 -6.980 1.00 0.00 C ATOM 38 O GLY A 4 1.470 -3.064 -7.491 1.00 0.00 O ATOM 0 H GLY A 4 2.873 0.894 -6.856 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.236 -0.162 -7.996 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.429 -1.142 -8.825 1.00 0.00 H new ATOM 42 N LYS A 5 1.769 -1.778 -5.672 1.00 0.00 N ATOM 43 CA LYS A 5 1.404 -2.817 -4.718 1.00 0.00 C ATOM 44 C LYS A 5 0.447 -2.222 -3.705 1.00 0.00 C ATOM 45 O LYS A 5 0.298 -1.004 -3.640 1.00 0.00 O ATOM 46 CB LYS A 5 2.636 -3.378 -3.997 1.00 0.00 C ATOM 47 CG LYS A 5 3.792 -3.732 -4.918 1.00 0.00 C ATOM 48 CD LYS A 5 3.542 -5.036 -5.655 1.00 0.00 C ATOM 49 CE LYS A 5 4.417 -5.151 -6.893 1.00 0.00 C ATOM 50 NZ LYS A 5 4.087 -4.108 -7.903 1.00 0.00 N ATOM 0 H LYS A 5 2.047 -0.896 -5.241 1.00 0.00 H new ATOM 0 HA LYS A 5 0.934 -3.640 -5.256 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.980 -2.646 -3.266 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.343 -4.269 -3.442 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.942 -2.929 -5.640 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.710 -3.813 -4.336 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.740 -5.876 -4.989 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.492 -5.098 -5.943 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.465 -5.061 -6.607 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.291 -6.139 -7.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.315 -4.461 -8.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.073 -3.883 -7.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.642 -3.250 -7.710 1.00 0.00 H new ATOM 64 N GLN A 6 -0.186 -3.061 -2.915 1.00 0.00 N ATOM 65 CA GLN A 6 -1.129 -2.578 -1.921 1.00 0.00 C ATOM 66 C GLN A 6 -0.879 -3.212 -0.566 1.00 0.00 C ATOM 67 O GLN A 6 -0.323 -4.306 -0.463 1.00 0.00 O ATOM 68 CB GLN A 6 -2.570 -2.829 -2.368 1.00 0.00 C ATOM 69 CG GLN A 6 -3.196 -1.623 -3.043 1.00 0.00 C ATOM 70 CD GLN A 6 -4.631 -1.859 -3.462 1.00 0.00 C ATOM 71 OE1 GLN A 6 -4.901 -2.325 -4.565 1.00 0.00 O ATOM 72 NE2 GLN A 6 -5.563 -1.535 -2.581 1.00 0.00 N ATOM 0 H GLN A 6 -0.069 -4.074 -2.938 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.978 -1.503 -1.823 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.590 -3.675 -3.055 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.171 -3.107 -1.502 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.157 -0.772 -2.363 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -2.606 -1.357 -3.920 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -5.296 -1.150 -1.675 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -6.548 -1.670 -2.808 1.00 0.00 H new ATOM 81 N CYS A 7 -1.277 -2.496 0.469 1.00 0.00 N ATOM 82 CA CYS A 7 -1.119 -2.959 1.840 1.00 0.00 C ATOM 83 C CYS A 7 -2.480 -3.109 2.483 1.00 0.00 C ATOM 84 O CYS A 7 -2.829 -4.165 3.008 1.00 0.00 O ATOM 85 CB CYS A 7 -0.275 -1.963 2.630 1.00 0.00 C ATOM 86 SG CYS A 7 -0.551 -0.224 2.162 1.00 0.00 S ATOM 0 H CYS A 7 -1.718 -1.580 0.386 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.614 -3.925 1.839 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.490 -2.081 3.692 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.779 -2.204 2.490 1.00 0.00 H new ATOM 91 N GLY A 8 -3.227 -2.023 2.450 1.00 0.00 N ATOM 92 CA GLY A 8 -4.570 -2.019 2.995 1.00 0.00 C ATOM 93 C GLY A 8 -5.461 -3.032 2.301 1.00 0.00 C ATOM 94 O GLY A 8 -5.567 -3.025 1.072 1.00 0.00 O ATOM 0 H GLY A 8 -2.927 -1.133 2.052 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.530 -2.240 4.062 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.002 -1.024 2.891 1.00 0.00 H new ATOM 98 N LEU A 9 -6.092 -3.898 3.099 1.00 0.00 N ATOM 99 CA LEU A 9 -6.970 -4.960 2.599 1.00 0.00 C ATOM 100 C LEU A 9 -6.148 -6.036 1.894 1.00 0.00 C ATOM 101 O LEU A 9 -5.818 -7.066 2.485 1.00 0.00 O ATOM 102 CB LEU A 9 -8.055 -4.410 1.661 1.00 0.00 C ATOM 103 CG LEU A 9 -9.095 -3.503 2.321 1.00 0.00 C ATOM 104 CD1 LEU A 9 -10.113 -3.030 1.297 1.00 0.00 C ATOM 105 CD2 LEU A 9 -9.788 -4.226 3.466 1.00 0.00 C ATOM 0 H LEU A 9 -6.008 -3.882 4.115 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.476 -5.403 3.457 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.570 -3.854 0.859 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.572 -5.251 1.199 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.582 -2.631 2.727 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.846 -2.386 1.783 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.605 -2.473 0.510 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.619 -3.892 0.862 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -10.524 -3.564 3.922 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.288 -5.116 3.085 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.049 -4.517 4.213 1.00 0.00 H new ATOM 117 N PHE A 10 -5.801 -5.787 0.641 1.00 0.00 N ATOM 118 CA PHE A 10 -5.001 -6.726 -0.128 1.00 0.00 C ATOM 119 C PHE A 10 -3.533 -6.460 0.158 1.00 0.00 C ATOM 120 O PHE A 10 -2.853 -5.785 -0.611 1.00 0.00 O ATOM 121 CB PHE A 10 -5.275 -6.590 -1.632 1.00 0.00 C ATOM 122 CG PHE A 10 -6.602 -5.966 -1.957 1.00 0.00 C ATOM 123 CD1 PHE A 10 -7.765 -6.718 -1.935 1.00 0.00 C ATOM 124 CD2 PHE A 10 -6.682 -4.623 -2.285 1.00 0.00 C ATOM 125 CE1 PHE A 10 -8.983 -6.140 -2.236 1.00 0.00 C ATOM 126 CE2 PHE A 10 -7.895 -4.041 -2.585 1.00 0.00 C ATOM 127 CZ PHE A 10 -9.047 -4.798 -2.560 1.00 0.00 C ATOM 0 H PHE A 10 -6.062 -4.941 0.135 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.266 -7.742 0.165 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.483 -5.991 -2.082 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -5.228 -7.578 -2.090 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.719 -7.766 -1.680 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.783 -4.024 -2.306 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -9.884 -6.736 -2.218 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.943 -2.993 -2.840 1.00 0.00 H new ATOM 0 HZ PHE A 10 -9.998 -4.343 -2.793 1.00 0.00 H new ATOM 137 N ARG A 11 -3.058 -6.985 1.280 1.00 0.00 N ATOM 138 CA ARG A 11 -1.674 -6.784 1.701 1.00 0.00 C ATOM 139 C ARG A 11 -0.682 -7.603 0.873 1.00 0.00 C ATOM 140 O ARG A 11 0.050 -8.440 1.400 1.00 0.00 O ATOM 141 CB ARG A 11 -1.518 -7.100 3.193 1.00 0.00 C ATOM 142 CG ARG A 11 -2.064 -8.459 3.606 1.00 0.00 C ATOM 143 CD ARG A 11 -1.764 -8.752 5.067 1.00 0.00 C ATOM 144 NE ARG A 11 -2.303 -10.045 5.494 1.00 0.00 N ATOM 145 CZ ARG A 11 -1.680 -10.869 6.339 1.00 0.00 C ATOM 146 NH1 ARG A 11 -0.489 -10.544 6.834 1.00 0.00 N ATOM 147 NH2 ARG A 11 -2.249 -12.021 6.685 1.00 0.00 N ATOM 0 H ARG A 11 -3.612 -7.556 1.919 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.438 -5.734 1.529 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.461 -7.052 3.454 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.025 -6.327 3.771 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.141 -8.486 3.441 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.626 -9.236 2.979 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.685 -8.740 5.224 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.185 -7.962 5.688 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.209 -10.333 5.123 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.049 -9.663 6.568 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.015 -11.176 7.480 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.161 -12.274 6.304 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.773 -12.651 7.331 1.00 0.00 H new ATOM 161 N SER A 12 -0.658 -7.345 -0.422 1.00 0.00 N ATOM 162 CA SER A 12 0.260 -8.015 -1.324 1.00 0.00 C ATOM 163 C SER A 12 1.497 -7.140 -1.477 1.00 0.00 C ATOM 164 O SER A 12 1.794 -6.627 -2.557 1.00 0.00 O ATOM 165 CB SER A 12 -0.414 -8.255 -2.675 1.00 0.00 C ATOM 166 OG SER A 12 -1.741 -8.719 -2.494 1.00 0.00 O ATOM 0 H SER A 12 -1.271 -6.668 -0.876 1.00 0.00 H new ATOM 0 HA SER A 12 0.549 -8.987 -0.923 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.422 -7.331 -3.253 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.157 -8.985 -3.248 1.00 0.00 H new ATOM 0 HG SER A 12 -2.158 -8.866 -3.368 1.00 0.00 H new ATOM 172 N CYS A 13 2.199 -6.965 -0.370 1.00 0.00 N ATOM 173 CA CYS A 13 3.379 -6.123 -0.333 1.00 0.00 C ATOM 174 C CYS A 13 4.544 -6.847 0.328 1.00 0.00 C ATOM 175 O CYS A 13 4.382 -7.945 0.862 1.00 0.00 O ATOM 176 CB CYS A 13 3.051 -4.847 0.443 1.00 0.00 C ATOM 177 SG CYS A 13 4.023 -3.393 -0.052 1.00 0.00 S ATOM 0 H CYS A 13 1.967 -7.401 0.523 1.00 0.00 H new ATOM 0 HA CYS A 13 3.672 -5.876 -1.353 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.992 -4.621 0.315 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.212 -5.031 1.505 1.00 0.00 H new ATOM 182 N GLY A 14 5.712 -6.222 0.293 1.00 0.00 N ATOM 183 CA GLY A 14 6.889 -6.811 0.893 1.00 0.00 C ATOM 184 C GLY A 14 7.399 -5.981 2.053 1.00 0.00 C ATOM 185 O GLY A 14 6.938 -4.860 2.269 1.00 0.00 O ATOM 0 H GLY A 14 5.865 -5.313 -0.143 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.656 -7.818 1.240 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.672 -6.906 0.141 1.00 0.00 H new ATOM 189 N GLY A 15 8.362 -6.520 2.790 1.00 0.00 N ATOM 190 CA GLY A 15 8.916 -5.808 3.930 1.00 0.00 C ATOM 191 C GLY A 15 9.966 -4.790 3.527 1.00 0.00 C ATOM 192 O GLY A 15 11.039 -4.725 4.121 1.00 0.00 O ATOM 0 H GLY A 15 8.771 -7.439 2.620 1.00 0.00 H new ATOM 0 HA2 GLY A 15 8.111 -5.303 4.464 1.00 0.00 H new ATOM 0 HA3 GLY A 15 9.357 -6.525 4.622 1.00 0.00 H new ATOM 196 N GLY A 16 9.650 -3.998 2.515 1.00 0.00 N ATOM 197 CA GLY A 16 10.567 -2.984 2.037 1.00 0.00 C ATOM 198 C GLY A 16 9.867 -1.995 1.137 1.00 0.00 C ATOM 199 O GLY A 16 10.446 -1.495 0.175 1.00 0.00 O ATOM 0 H GLY A 16 8.764 -4.040 2.011 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.007 -2.459 2.885 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.386 -3.457 1.495 1.00 0.00 H new ATOM 203 N CYS A 17 8.607 -1.728 1.447 1.00 0.00 N ATOM 204 CA CYS A 17 7.804 -0.801 0.668 1.00 0.00 C ATOM 205 C CYS A 17 6.985 0.073 1.607 1.00 0.00 C ATOM 206 O CYS A 17 6.501 -0.390 2.642 1.00 0.00 O ATOM 207 CB CYS A 17 6.866 -1.570 -0.260 1.00 0.00 C ATOM 208 SG CYS A 17 7.487 -3.214 -0.766 1.00 0.00 S ATOM 0 H CYS A 17 8.117 -2.144 2.239 1.00 0.00 H new ATOM 0 HA CYS A 17 8.465 -0.176 0.067 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.904 -1.695 0.238 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.687 -0.972 -1.153 1.00 0.00 H new ATOM 213 N ARG A 18 6.851 1.336 1.257 1.00 0.00 N ATOM 214 CA ARG A 18 6.102 2.280 2.070 1.00 0.00 C ATOM 215 C ARG A 18 4.615 2.177 1.789 1.00 0.00 C ATOM 216 O ARG A 18 4.188 2.265 0.641 1.00 0.00 O ATOM 217 CB ARG A 18 6.598 3.705 1.820 1.00 0.00 C ATOM 218 CG ARG A 18 6.835 4.516 3.088 1.00 0.00 C ATOM 219 CD ARG A 18 7.405 3.669 4.221 1.00 0.00 C ATOM 220 NE ARG A 18 8.537 2.838 3.802 1.00 0.00 N ATOM 221 CZ ARG A 18 9.193 2.006 4.613 1.00 0.00 C ATOM 222 NH1 ARG A 18 8.864 1.928 5.900 1.00 0.00 N ATOM 223 NH2 ARG A 18 10.173 1.256 4.136 1.00 0.00 N ATOM 0 H ARG A 18 7.253 1.737 0.410 1.00 0.00 H new ATOM 0 HA ARG A 18 6.265 2.032 3.119 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.527 3.660 1.252 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.870 4.227 1.199 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.521 5.335 2.870 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.895 4.964 3.410 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.723 4.324 5.032 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.618 3.028 4.619 1.00 0.00 H new ATOM 0 HE ARG A 18 8.842 2.899 2.831 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.108 2.505 6.269 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.367 1.291 6.517 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.426 1.314 3.150 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.675 0.619 4.755 1.00 0.00 H new ATOM 237 N CYS A 19 3.836 1.973 2.836 1.00 0.00 N ATOM 238 CA CYS A 19 2.395 1.874 2.699 1.00 0.00 C ATOM 239 C CYS A 19 1.768 3.245 2.898 1.00 0.00 C ATOM 240 O CYS A 19 1.670 3.738 4.023 1.00 0.00 O ATOM 241 CB CYS A 19 1.829 0.869 3.708 1.00 0.00 C ATOM 242 SG CYS A 19 0.006 0.830 3.803 1.00 0.00 S ATOM 0 H CYS A 19 4.178 1.873 3.792 1.00 0.00 H new ATOM 0 HA CYS A 19 2.155 1.518 1.697 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.187 -0.127 3.448 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.226 1.103 4.696 1.00 0.00 H new ATOM 247 N TRP A 20 1.381 3.870 1.800 1.00 0.00 N ATOM 248 CA TRP A 20 0.767 5.182 1.851 1.00 0.00 C ATOM 249 C TRP A 20 -0.740 5.056 1.682 1.00 0.00 C ATOM 250 O TRP A 20 -1.216 4.479 0.701 1.00 0.00 O ATOM 251 CB TRP A 20 1.363 6.094 0.775 1.00 0.00 C ATOM 252 CG TRP A 20 2.712 6.635 1.148 1.00 0.00 C ATOM 253 CD1 TRP A 20 3.925 6.243 0.655 1.00 0.00 C ATOM 254 CD2 TRP A 20 2.984 7.668 2.104 1.00 0.00 C ATOM 255 NE1 TRP A 20 4.930 6.970 1.243 1.00 0.00 N ATOM 256 CE2 TRP A 20 4.379 7.850 2.135 1.00 0.00 C ATOM 257 CE3 TRP A 20 2.183 8.457 2.935 1.00 0.00 C ATOM 258 CZ2 TRP A 20 4.990 8.788 2.965 1.00 0.00 C ATOM 259 CZ3 TRP A 20 2.790 9.388 3.757 1.00 0.00 C ATOM 260 CH2 TRP A 20 4.181 9.547 3.766 1.00 0.00 C ATOM 0 H TRP A 20 1.482 3.487 0.860 1.00 0.00 H new ATOM 0 HA TRP A 20 0.970 5.631 2.823 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.446 5.539 -0.159 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.682 6.925 0.593 1.00 0.00 H new ATOM 0 HD1 TRP A 20 4.071 5.474 -0.089 1.00 0.00 H new ATOM 0 HE1 TRP A 20 5.926 6.871 1.047 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.109 8.341 2.935 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.063 8.911 2.976 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 2.181 10.003 4.403 1.00 0.00 H new ATOM 0 HH2 TRP A 20 4.625 10.284 4.419 1.00 0.00 H new ATOM 271 N PRO A 21 -1.506 5.575 2.652 1.00 0.00 N ATOM 272 CA PRO A 21 -2.970 5.514 2.632 1.00 0.00 C ATOM 273 C PRO A 21 -3.569 6.211 1.417 1.00 0.00 C ATOM 274 O PRO A 21 -3.034 7.203 0.920 1.00 0.00 O ATOM 275 CB PRO A 21 -3.392 6.234 3.916 1.00 0.00 C ATOM 276 CG PRO A 21 -2.177 6.238 4.781 1.00 0.00 C ATOM 277 CD PRO A 21 -1.003 6.270 3.846 1.00 0.00 C ATOM 0 HA PRO A 21 -3.321 4.484 2.574 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.729 7.249 3.706 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -4.220 5.718 4.403 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.172 7.104 5.443 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.147 5.352 5.415 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.697 7.291 3.619 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.136 5.764 4.271 1.00 0.00 H new ATOM 285 N THR A 22 -4.684 5.680 0.947 1.00 0.00 N ATOM 286 CA THR A 22 -5.368 6.235 -0.207 1.00 0.00 C ATOM 287 C THR A 22 -6.633 6.977 0.217 1.00 0.00 C ATOM 288 O THR A 22 -6.729 7.454 1.347 1.00 0.00 O ATOM 289 CB THR A 22 -5.735 5.132 -1.220 1.00 0.00 C ATOM 290 OG1 THR A 22 -6.483 4.098 -0.571 1.00 0.00 O ATOM 291 CG2 THR A 22 -4.488 4.539 -1.856 1.00 0.00 C ATOM 0 H THR A 22 -5.137 4.860 1.350 1.00 0.00 H new ATOM 0 HA THR A 22 -4.684 6.937 -0.684 1.00 0.00 H new ATOM 0 HB THR A 22 -6.343 5.582 -2.005 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.981 3.768 0.203 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.775 3.764 -2.566 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.938 5.322 -2.377 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.856 4.105 -1.081 1.00 0.00 H new ATOM 299 N VAL A 23 -7.603 7.056 -0.686 1.00 0.00 N ATOM 300 CA VAL A 23 -8.855 7.746 -0.406 1.00 0.00 C ATOM 301 C VAL A 23 -9.758 6.907 0.495 1.00 0.00 C ATOM 302 O VAL A 23 -10.575 7.437 1.246 1.00 0.00 O ATOM 303 CB VAL A 23 -9.611 8.092 -1.709 1.00 0.00 C ATOM 304 CG1 VAL A 23 -10.757 9.055 -1.436 1.00 0.00 C ATOM 305 CG2 VAL A 23 -8.659 8.676 -2.745 1.00 0.00 C ATOM 0 H VAL A 23 -7.546 6.650 -1.620 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.599 8.672 0.109 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.031 7.169 -2.108 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.272 9.282 -2.370 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -11.457 8.598 -0.737 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -10.364 9.976 -1.006 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.211 8.913 -3.654 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.204 9.584 -2.350 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.879 7.949 -2.973 1.00 0.00 H new ATOM 315 N THR A 24 -9.603 5.597 0.423 1.00 0.00 N ATOM 316 CA THR A 24 -10.407 4.698 1.228 1.00 0.00 C ATOM 317 C THR A 24 -9.728 4.422 2.568 1.00 0.00 C ATOM 318 O THR A 24 -8.592 3.945 2.610 1.00 0.00 O ATOM 319 CB THR A 24 -10.650 3.375 0.483 1.00 0.00 C ATOM 320 OG1 THR A 24 -10.751 3.630 -0.925 1.00 0.00 O ATOM 321 CG2 THR A 24 -11.924 2.699 0.973 1.00 0.00 C ATOM 0 H THR A 24 -8.928 5.133 -0.185 1.00 0.00 H new ATOM 0 HA THR A 24 -11.367 5.179 1.413 1.00 0.00 H new ATOM 0 HB THR A 24 -9.810 2.708 0.680 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.904 2.787 -1.400 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.073 1.766 0.430 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.837 2.489 2.039 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.775 3.358 0.801 1.00 0.00 H new ATOM 329 N PRO A 25 -10.413 4.740 3.681 1.00 0.00 N ATOM 330 CA PRO A 25 -9.885 4.526 5.031 1.00 0.00 C ATOM 331 C PRO A 25 -9.538 3.062 5.285 1.00 0.00 C ATOM 332 O PRO A 25 -10.420 2.214 5.412 1.00 0.00 O ATOM 333 CB PRO A 25 -11.026 4.979 5.954 1.00 0.00 C ATOM 334 CG PRO A 25 -12.241 5.015 5.090 1.00 0.00 C ATOM 335 CD PRO A 25 -11.757 5.339 3.708 1.00 0.00 C ATOM 0 HA PRO A 25 -8.958 5.075 5.194 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.156 4.288 6.787 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -10.819 5.960 6.383 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.760 4.057 5.107 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.948 5.766 5.442 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -12.405 4.912 2.943 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -11.724 6.414 3.534 1.00 0.00 H new ATOM 343 N GLY A 26 -8.245 2.776 5.341 1.00 0.00 N ATOM 344 CA GLY A 26 -7.793 1.418 5.568 1.00 0.00 C ATOM 345 C GLY A 26 -7.105 0.850 4.346 1.00 0.00 C ATOM 346 O GLY A 26 -6.474 -0.201 4.410 1.00 0.00 O ATOM 0 H GLY A 26 -7.498 3.463 5.233 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.107 1.399 6.415 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -8.644 0.790 5.833 1.00 0.00 H new ATOM 350 N VAL A 27 -7.232 1.554 3.232 1.00 0.00 N ATOM 351 CA VAL A 27 -6.624 1.139 1.978 1.00 0.00 C ATOM 352 C VAL A 27 -5.381 1.977 1.699 1.00 0.00 C ATOM 353 O VAL A 27 -5.403 3.199 1.858 1.00 0.00 O ATOM 354 CB VAL A 27 -7.617 1.289 0.805 1.00 0.00 C ATOM 355 CG1 VAL A 27 -6.977 0.891 -0.516 1.00 0.00 C ATOM 356 CG2 VAL A 27 -8.871 0.470 1.059 1.00 0.00 C ATOM 0 H VAL A 27 -7.758 2.426 3.172 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.347 0.089 2.068 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.896 2.340 0.737 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.702 1.008 -1.321 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.114 1.529 -0.709 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.655 -0.149 -0.466 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.559 0.588 0.222 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.604 -0.582 1.163 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.351 0.815 1.975 1.00 0.00 H new ATOM 366 N GLY A 28 -4.306 1.327 1.279 1.00 0.00 N ATOM 367 CA GLY A 28 -3.084 2.034 0.992 1.00 0.00 C ATOM 368 C GLY A 28 -2.284 1.348 -0.090 1.00 0.00 C ATOM 369 O GLY A 28 -2.465 0.150 -0.341 1.00 0.00 O ATOM 0 H GLY A 28 -4.262 0.319 1.133 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.317 3.053 0.682 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.483 2.106 1.899 1.00 0.00 H new ATOM 373 N ILE A 29 -1.397 2.099 -0.715 1.00 0.00 N ATOM 374 CA ILE A 29 -0.563 1.583 -1.790 1.00 0.00 C ATOM 375 C ILE A 29 0.912 1.637 -1.418 1.00 0.00 C ATOM 376 O ILE A 29 1.366 2.548 -0.724 1.00 0.00 O ATOM 377 CB ILE A 29 -0.809 2.352 -3.114 1.00 0.00 C ATOM 378 CG1 ILE A 29 0.318 2.111 -4.128 1.00 0.00 C ATOM 379 CG2 ILE A 29 -0.978 3.842 -2.850 1.00 0.00 C ATOM 380 CD1 ILE A 29 0.008 2.628 -5.517 1.00 0.00 C ATOM 0 H ILE A 29 -1.233 3.081 -0.495 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.842 0.540 -1.942 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.732 1.967 -3.547 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.228 2.589 -3.767 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.521 1.042 -4.185 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -1.149 4.361 -3.793 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.830 4.000 -2.189 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.076 4.233 -2.379 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.850 2.422 -6.178 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.884 2.131 -5.899 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.165 3.703 -5.475 1.00 0.00 H new ATOM 392 N CYS A 30 1.639 0.635 -1.872 1.00 0.00 N ATOM 393 CA CYS A 30 3.068 0.528 -1.612 1.00 0.00 C ATOM 394 C CYS A 30 3.864 1.389 -2.578 1.00 0.00 C ATOM 395 O CYS A 30 3.533 1.498 -3.761 1.00 0.00 O ATOM 396 CB CYS A 30 3.522 -0.920 -1.719 1.00 0.00 C ATOM 397 SG CYS A 30 2.610 -2.057 -0.629 1.00 0.00 S ATOM 0 H CYS A 30 1.260 -0.129 -2.431 1.00 0.00 H new ATOM 0 HA CYS A 30 3.250 0.885 -0.598 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.409 -1.251 -2.751 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.584 -0.977 -1.481 1.00 0.00 H new ATOM 402 N SER A 31 4.914 1.991 -2.058 1.00 0.00 N ATOM 403 CA SER A 31 5.777 2.853 -2.840 1.00 0.00 C ATOM 404 C SER A 31 7.082 2.136 -3.183 1.00 0.00 C ATOM 405 O SER A 31 7.235 0.954 -2.882 1.00 0.00 O ATOM 406 CB SER A 31 6.034 4.129 -2.046 1.00 0.00 C ATOM 407 OG SER A 31 4.881 4.475 -1.312 1.00 0.00 O ATOM 0 H SER A 31 5.193 1.897 -1.082 1.00 0.00 H new ATOM 0 HA SER A 31 5.295 3.109 -3.783 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.877 3.984 -1.370 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.303 4.941 -2.722 1.00 0.00 H new ATOM 0 HG SER A 31 4.973 5.389 -0.970 1.00 0.00 H new ATOM 413 N SER A 32 8.011 2.858 -3.807 1.00 0.00 N ATOM 414 CA SER A 32 9.301 2.308 -4.217 1.00 0.00 C ATOM 415 C SER A 32 10.006 1.541 -3.096 1.00 0.00 C ATOM 416 O SER A 32 10.514 0.439 -3.321 1.00 0.00 O ATOM 417 CB SER A 32 10.196 3.446 -4.702 1.00 0.00 C ATOM 418 OG SER A 32 9.499 4.268 -5.621 1.00 0.00 O ATOM 0 H SER A 32 7.890 3.843 -4.043 1.00 0.00 H new ATOM 0 HA SER A 32 9.112 1.593 -5.018 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.529 4.042 -3.852 1.00 0.00 H new ATOM 0 HB3 SER A 32 11.089 3.038 -5.175 1.00 0.00 H new ATOM 0 HG SER A 32 9.364 3.779 -6.460 1.00 0.00 H new ATOM 424 N SER A 33 10.032 2.118 -1.905 1.00 0.00 N ATOM 425 CA SER A 33 10.682 1.509 -0.761 1.00 0.00 C ATOM 426 C SER A 33 9.994 1.987 0.507 1.00 0.00 C ATOM 427 O SER A 33 10.392 1.565 1.609 1.00 0.00 O ATOM 428 CB SER A 33 12.172 1.866 -0.736 1.00 0.00 C ATOM 429 OG SER A 33 12.798 1.505 -1.959 1.00 0.00 O ATOM 430 OXT SER A 33 9.047 2.791 0.384 1.00 0.00 O ATOM 0 H SER A 33 9.602 3.022 -1.707 1.00 0.00 H new ATOM 0 HA SER A 33 10.602 0.424 -0.830 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.291 2.936 -0.563 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.660 1.353 0.093 1.00 0.00 H new ATOM 0 HG SER A 33 13.748 1.743 -1.923 1.00 0.00 H new