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+ -156:sc= 2.15 (180deg=0.868) USER MOD Single : A 6 GLN : amide:sc= 0.152 X(o=0.15,f=0) USER MOD Single : A 12 SER OG : rot -170:sc= 0.477 USER MOD Single : A 22 THR OG1 : rot -51:sc= 0.863 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 77:sc= 0.612 USER MOD Single : A 32 SER OG : rot -80:sc= 1.25 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0476 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 8.292 -2.323 -5.479 1.00 0.00 N ATOM 11 CA CYS A 2 7.033 -2.955 -5.118 1.00 0.00 C ATOM 12 C CYS A 2 5.886 -1.959 -5.231 1.00 0.00 C ATOM 13 O CYS A 2 4.926 -2.003 -4.461 1.00 0.00 O ATOM 14 CB CYS A 2 7.119 -3.508 -3.696 1.00 0.00 C ATOM 15 SG CYS A 2 8.349 -2.661 -2.653 1.00 0.00 S ATOM 0 HA CYS A 2 6.842 -3.778 -5.807 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.139 -3.428 -3.225 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.364 -4.569 -3.743 1.00 0.00 H new ATOM 20 N GLU A 3 5.991 -1.068 -6.208 1.00 0.00 N ATOM 21 CA GLU A 3 4.980 -0.049 -6.436 1.00 0.00 C ATOM 22 C GLU A 3 3.736 -0.662 -7.066 1.00 0.00 C ATOM 23 O GLU A 3 3.782 -1.765 -7.621 1.00 0.00 O ATOM 24 CB GLU A 3 5.519 1.058 -7.352 1.00 0.00 C ATOM 25 CG GLU A 3 6.878 1.611 -6.943 1.00 0.00 C ATOM 26 CD GLU A 3 8.039 0.781 -7.463 1.00 0.00 C ATOM 27 OE1 GLU A 3 7.804 -0.313 -8.014 1.00 0.00 O ATOM 28 OE2 GLU A 3 9.200 1.202 -7.304 1.00 0.00 O ATOM 0 H GLU A 3 6.775 -1.032 -6.860 1.00 0.00 H new ATOM 0 HA GLU A 3 4.720 0.384 -5.470 1.00 0.00 H new ATOM 0 HB2 GLU A 3 5.590 0.669 -8.368 1.00 0.00 H new ATOM 0 HB3 GLU A 3 4.799 1.876 -7.374 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.975 2.632 -7.313 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.932 1.659 -5.855 1.00 0.00 H new ATOM 35 N GLY A 4 2.624 0.051 -6.967 1.00 0.00 N ATOM 36 CA GLY A 4 1.380 -0.420 -7.540 1.00 0.00 C ATOM 37 C GLY A 4 0.825 -1.633 -6.822 1.00 0.00 C ATOM 38 O GLY A 4 0.302 -2.549 -7.457 1.00 0.00 O ATOM 0 H GLY A 4 2.561 0.954 -6.497 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.644 0.383 -7.509 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.539 -0.666 -8.590 1.00 0.00 H new ATOM 42 N LYS A 5 0.983 -1.665 -5.509 1.00 0.00 N ATOM 43 CA LYS A 5 0.469 -2.763 -4.701 1.00 0.00 C ATOM 44 C LYS A 5 -0.341 -2.193 -3.557 1.00 0.00 C ATOM 45 O LYS A 5 -0.300 -0.991 -3.310 1.00 0.00 O ATOM 46 CB LYS A 5 1.605 -3.628 -4.147 1.00 0.00 C ATOM 47 CG LYS A 5 2.578 -4.124 -5.205 1.00 0.00 C ATOM 48 CD LYS A 5 1.951 -5.195 -6.081 1.00 0.00 C ATOM 49 CE LYS A 5 2.667 -5.311 -7.417 1.00 0.00 C ATOM 50 NZ LYS A 5 2.559 -4.060 -8.215 1.00 0.00 N ATOM 0 H LYS A 5 1.465 -0.941 -4.976 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.156 -3.396 -5.331 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.156 -3.053 -3.403 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.175 -4.487 -3.632 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.900 -3.288 -5.825 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.470 -4.524 -4.722 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.984 -6.154 -5.565 1.00 0.00 H new ATOM 0 HD3 LYS A 5 0.900 -4.960 -6.249 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.718 -5.543 -7.246 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.245 -6.141 -7.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.679 -4.281 -9.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.624 -3.631 -8.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.298 -3.393 -7.916 1.00 0.00 H new ATOM 64 N GLN A 6 -1.056 -3.046 -2.861 1.00 0.00 N ATOM 65 CA GLN A 6 -1.869 -2.612 -1.737 1.00 0.00 C ATOM 66 C GLN A 6 -1.169 -2.949 -0.435 1.00 0.00 C ATOM 67 O GLN A 6 -0.513 -3.980 -0.329 1.00 0.00 O ATOM 68 CB GLN A 6 -3.249 -3.263 -1.787 1.00 0.00 C ATOM 69 CG GLN A 6 -4.277 -2.432 -2.532 1.00 0.00 C ATOM 70 CD GLN A 6 -5.438 -3.258 -3.048 1.00 0.00 C ATOM 71 OE1 GLN A 6 -5.399 -3.781 -4.158 1.00 0.00 O ATOM 72 NE2 GLN A 6 -6.486 -3.374 -2.247 1.00 0.00 N ATOM 0 H GLN A 6 -1.095 -4.048 -3.050 1.00 0.00 H new ATOM 0 HA GLN A 6 -2.003 -1.532 -1.797 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.166 -4.239 -2.265 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.599 -3.435 -0.769 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -4.657 -1.654 -1.870 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.793 -1.930 -3.370 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -6.480 -2.924 -1.331 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.299 -3.913 -2.546 1.00 0.00 H new ATOM 81 N CYS A 7 -1.289 -2.077 0.547 1.00 0.00 N ATOM 82 CA CYS A 7 -0.646 -2.306 1.831 1.00 0.00 C ATOM 83 C CYS A 7 -1.678 -2.431 2.947 1.00 0.00 C ATOM 84 O CYS A 7 -2.884 -2.477 2.691 1.00 0.00 O ATOM 85 CB CYS A 7 0.345 -1.182 2.140 1.00 0.00 C ATOM 86 SG CYS A 7 -0.417 0.462 2.304 1.00 0.00 S ATOM 0 H CYS A 7 -1.821 -1.209 0.484 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.099 -3.247 1.772 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.870 -1.420 3.065 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.094 -1.146 1.349 1.00 0.00 H new ATOM 91 N GLY A 8 -1.200 -2.495 4.184 1.00 0.00 N ATOM 92 CA GLY A 8 -2.089 -2.623 5.319 1.00 0.00 C ATOM 93 C GLY A 8 -2.468 -4.067 5.567 1.00 0.00 C ATOM 94 O GLY A 8 -1.605 -4.901 5.855 1.00 0.00 O ATOM 0 H GLY A 8 -0.208 -2.460 4.420 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.607 -2.214 6.207 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.990 -2.034 5.145 1.00 0.00 H new ATOM 98 N LEU A 9 -3.752 -4.368 5.441 1.00 0.00 N ATOM 99 CA LEU A 9 -4.240 -5.725 5.644 1.00 0.00 C ATOM 100 C LEU A 9 -3.876 -6.586 4.440 1.00 0.00 C ATOM 101 O LEU A 9 -3.165 -7.582 4.564 1.00 0.00 O ATOM 102 CB LEU A 9 -5.759 -5.716 5.859 1.00 0.00 C ATOM 103 CG LEU A 9 -6.364 -7.048 6.312 1.00 0.00 C ATOM 104 CD1 LEU A 9 -7.391 -6.816 7.409 1.00 0.00 C ATOM 105 CD2 LEU A 9 -7.000 -7.775 5.137 1.00 0.00 C ATOM 0 H LEU A 9 -4.475 -3.691 5.199 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.771 -6.145 6.534 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.000 -4.955 6.602 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.239 -5.416 4.928 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.563 -7.672 6.709 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.812 -7.772 7.721 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.911 -6.336 8.261 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.187 -6.174 7.032 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.424 -8.719 5.480 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.789 -7.156 4.710 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.243 -7.972 4.378 1.00 0.00 H new ATOM 117 N PHE A 10 -4.340 -6.163 3.274 1.00 0.00 N ATOM 118 CA PHE A 10 -4.078 -6.869 2.025 1.00 0.00 C ATOM 119 C PHE A 10 -2.752 -6.406 1.431 1.00 0.00 C ATOM 120 O PHE A 10 -2.689 -5.958 0.287 1.00 0.00 O ATOM 121 CB PHE A 10 -5.222 -6.630 1.032 1.00 0.00 C ATOM 122 CG PHE A 10 -5.982 -5.351 1.274 1.00 0.00 C ATOM 123 CD1 PHE A 10 -5.418 -4.122 0.968 1.00 0.00 C ATOM 124 CD2 PHE A 10 -7.258 -5.382 1.812 1.00 0.00 C ATOM 125 CE1 PHE A 10 -6.112 -2.949 1.195 1.00 0.00 C ATOM 126 CE2 PHE A 10 -7.958 -4.212 2.040 1.00 0.00 C ATOM 127 CZ PHE A 10 -7.384 -2.994 1.731 1.00 0.00 C ATOM 0 H PHE A 10 -4.908 -5.323 3.165 1.00 0.00 H new ATOM 0 HA PHE A 10 -4.014 -7.938 2.230 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.815 -6.614 0.021 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -5.916 -7.469 1.083 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.424 -4.081 0.547 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -7.711 -6.331 2.056 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.660 -1.998 0.954 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -8.953 -4.250 2.459 1.00 0.00 H new ATOM 0 HZ PHE A 10 -7.929 -2.079 1.908 1.00 0.00 H new ATOM 137 N ARG A 11 -1.698 -6.525 2.223 1.00 0.00 N ATOM 138 CA ARG A 11 -0.368 -6.107 1.807 1.00 0.00 C ATOM 139 C ARG A 11 0.207 -7.039 0.745 1.00 0.00 C ATOM 140 O ARG A 11 0.437 -8.222 0.991 1.00 0.00 O ATOM 141 CB ARG A 11 0.570 -6.026 3.015 1.00 0.00 C ATOM 142 CG ARG A 11 0.510 -7.244 3.920 1.00 0.00 C ATOM 143 CD ARG A 11 1.076 -6.942 5.297 1.00 0.00 C ATOM 144 NE ARG A 11 0.929 -8.076 6.208 1.00 0.00 N ATOM 145 CZ ARG A 11 -0.060 -8.198 7.096 1.00 0.00 C ATOM 146 NH1 ARG A 11 -0.996 -7.258 7.192 1.00 0.00 N ATOM 147 NH2 ARG A 11 -0.115 -9.267 7.883 1.00 0.00 N ATOM 0 H ARG A 11 -1.739 -6.911 3.166 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.456 -5.115 1.363 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.593 -5.898 2.661 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.321 -5.139 3.598 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.523 -7.577 4.015 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.069 -8.063 3.467 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.131 -6.683 5.207 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.569 -6.072 5.715 1.00 0.00 H new ATOM 0 HE ARG A 11 1.625 -8.820 6.162 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.960 -6.439 6.585 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.750 -7.356 7.872 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.598 -9.993 7.808 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.870 -9.362 8.562 1.00 0.00 H new ATOM 161 N SER A 12 0.426 -6.488 -0.436 1.00 0.00 N ATOM 162 CA SER A 12 0.983 -7.235 -1.551 1.00 0.00 C ATOM 163 C SER A 12 2.420 -6.789 -1.807 1.00 0.00 C ATOM 164 O SER A 12 2.921 -6.849 -2.932 1.00 0.00 O ATOM 165 CB SER A 12 0.123 -7.017 -2.797 1.00 0.00 C ATOM 166 OG SER A 12 -0.827 -5.982 -2.584 1.00 0.00 O ATOM 0 H SER A 12 0.223 -5.511 -0.649 1.00 0.00 H new ATOM 0 HA SER A 12 0.988 -8.298 -1.310 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.761 -6.762 -3.643 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.393 -7.942 -3.054 1.00 0.00 H new ATOM 0 HG SER A 12 -1.465 -5.966 -3.328 1.00 0.00 H new ATOM 172 N CYS A 13 3.072 -6.332 -0.749 1.00 0.00 N ATOM 173 CA CYS A 13 4.444 -5.864 -0.828 1.00 0.00 C ATOM 174 C CYS A 13 5.228 -6.334 0.392 1.00 0.00 C ATOM 175 O CYS A 13 4.650 -6.872 1.338 1.00 0.00 O ATOM 176 CB CYS A 13 4.475 -4.337 -0.927 1.00 0.00 C ATOM 177 SG CYS A 13 3.461 -3.483 0.328 1.00 0.00 S ATOM 0 H CYS A 13 2.665 -6.276 0.185 1.00 0.00 H new ATOM 0 HA CYS A 13 4.909 -6.279 -1.722 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.507 -3.999 -0.835 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.131 -4.042 -1.918 1.00 0.00 H new ATOM 182 N GLY A 14 6.541 -6.135 0.367 1.00 0.00 N ATOM 183 CA GLY A 14 7.372 -6.553 1.477 1.00 0.00 C ATOM 184 C GLY A 14 7.568 -5.451 2.496 1.00 0.00 C ATOM 185 O GLY A 14 6.937 -4.399 2.411 1.00 0.00 O ATOM 0 H GLY A 14 7.043 -5.692 -0.402 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.918 -7.417 1.962 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.343 -6.873 1.100 1.00 0.00 H new ATOM 189 N GLY A 15 8.465 -5.683 3.448 1.00 0.00 N ATOM 190 CA GLY A 15 8.732 -4.697 4.482 1.00 0.00 C ATOM 191 C GLY A 15 9.680 -3.608 4.019 1.00 0.00 C ATOM 192 O GLY A 15 10.169 -2.818 4.822 1.00 0.00 O ATOM 0 H GLY A 15 9.014 -6.539 3.523 1.00 0.00 H new ATOM 0 HA2 GLY A 15 7.792 -4.245 4.799 1.00 0.00 H new ATOM 0 HA3 GLY A 15 9.156 -5.196 5.354 1.00 0.00 H new ATOM 196 N GLY A 16 9.943 -3.575 2.721 1.00 0.00 N ATOM 197 CA GLY A 16 10.827 -2.573 2.163 1.00 0.00 C ATOM 198 C GLY A 16 10.067 -1.595 1.298 1.00 0.00 C ATOM 199 O GLY A 16 10.646 -0.905 0.465 1.00 0.00 O ATOM 0 H GLY A 16 9.557 -4.229 2.040 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.328 -2.037 2.969 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.604 -3.058 1.572 1.00 0.00 H new ATOM 203 N CYS A 17 8.758 -1.556 1.496 1.00 0.00 N ATOM 204 CA CYS A 17 7.887 -0.669 0.746 1.00 0.00 C ATOM 205 C CYS A 17 7.023 0.119 1.720 1.00 0.00 C ATOM 206 O CYS A 17 6.613 -0.404 2.758 1.00 0.00 O ATOM 207 CB CYS A 17 6.995 -1.478 -0.194 1.00 0.00 C ATOM 208 SG CYS A 17 7.732 -3.051 -0.761 1.00 0.00 S ATOM 0 H CYS A 17 8.272 -2.137 2.179 1.00 0.00 H new ATOM 0 HA CYS A 17 8.493 0.015 0.152 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.054 -1.693 0.312 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.756 -0.867 -1.065 1.00 0.00 H new ATOM 213 N ARG A 18 6.752 1.369 1.396 1.00 0.00 N ATOM 214 CA ARG A 18 5.951 2.215 2.262 1.00 0.00 C ATOM 215 C ARG A 18 4.471 1.966 2.051 1.00 0.00 C ATOM 216 O ARG A 18 4.047 1.539 0.977 1.00 0.00 O ATOM 217 CB ARG A 18 6.264 3.690 2.024 1.00 0.00 C ATOM 218 CG ARG A 18 6.693 4.436 3.271 1.00 0.00 C ATOM 219 CD ARG A 18 7.841 3.727 3.970 1.00 0.00 C ATOM 220 NE ARG A 18 8.542 4.600 4.909 1.00 0.00 N ATOM 221 CZ ARG A 18 9.851 4.851 4.851 1.00 0.00 C ATOM 222 NH1 ARG A 18 10.591 4.318 3.884 1.00 0.00 N ATOM 223 NH2 ARG A 18 10.419 5.643 5.756 1.00 0.00 N ATOM 0 H ARG A 18 7.074 1.821 0.540 1.00 0.00 H new ATOM 0 HA ARG A 18 6.205 1.962 3.291 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.053 3.768 1.276 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.382 4.176 1.607 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.996 5.449 3.006 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.848 4.525 3.953 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.457 2.857 4.503 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.546 3.359 3.224 1.00 0.00 H new ATOM 0 HE ARG A 18 8.000 5.043 5.651 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.158 3.715 3.184 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.592 4.512 3.842 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.854 6.059 6.496 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.420 5.834 5.710 1.00 0.00 H new ATOM 237 N CYS A 19 3.698 2.230 3.085 1.00 0.00 N ATOM 238 CA CYS A 19 2.261 2.072 3.021 1.00 0.00 C ATOM 239 C CYS A 19 1.628 3.449 2.928 1.00 0.00 C ATOM 240 O CYS A 19 1.352 4.087 3.944 1.00 0.00 O ATOM 241 CB CYS A 19 1.746 1.322 4.254 1.00 0.00 C ATOM 242 SG CYS A 19 -0.045 0.975 4.232 1.00 0.00 S ATOM 0 H CYS A 19 4.046 2.558 3.986 1.00 0.00 H new ATOM 0 HA CYS A 19 1.993 1.485 2.143 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.285 0.379 4.342 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.979 1.907 5.144 1.00 0.00 H new ATOM 247 N TRP A 20 1.442 3.917 1.705 1.00 0.00 N ATOM 248 CA TRP A 20 0.860 5.226 1.472 1.00 0.00 C ATOM 249 C TRP A 20 -0.656 5.114 1.378 1.00 0.00 C ATOM 250 O TRP A 20 -1.187 4.556 0.421 1.00 0.00 O ATOM 251 CB TRP A 20 1.456 5.841 0.203 1.00 0.00 C ATOM 252 CG TRP A 20 2.874 6.303 0.388 1.00 0.00 C ATOM 253 CD1 TRP A 20 4.017 5.685 -0.048 1.00 0.00 C ATOM 254 CD2 TRP A 20 3.300 7.486 1.075 1.00 0.00 C ATOM 255 NE1 TRP A 20 5.118 6.416 0.324 1.00 0.00 N ATOM 256 CE2 TRP A 20 4.705 7.525 1.013 1.00 0.00 C ATOM 257 CE3 TRP A 20 2.626 8.519 1.734 1.00 0.00 C ATOM 258 CZ2 TRP A 20 5.447 8.556 1.584 1.00 0.00 C ATOM 259 CZ3 TRP A 20 3.364 9.541 2.301 1.00 0.00 C ATOM 260 CH2 TRP A 20 4.762 9.553 2.223 1.00 0.00 C ATOM 0 H TRP A 20 1.687 3.407 0.856 1.00 0.00 H new ATOM 0 HA TRP A 20 1.095 5.884 2.309 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.420 5.107 -0.602 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.842 6.686 -0.109 1.00 0.00 H new ATOM 0 HD1 TRP A 20 4.047 4.759 -0.603 1.00 0.00 H new ATOM 0 HE1 TRP A 20 6.087 6.172 0.120 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.548 8.518 1.799 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.525 8.568 1.524 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 2.854 10.344 2.813 1.00 0.00 H new ATOM 0 HH2 TRP A 20 5.310 10.365 2.676 1.00 0.00 H new ATOM 271 N PRO A 21 -1.370 5.636 2.389 1.00 0.00 N ATOM 272 CA PRO A 21 -2.833 5.576 2.447 1.00 0.00 C ATOM 273 C PRO A 21 -3.501 6.273 1.268 1.00 0.00 C ATOM 274 O PRO A 21 -2.987 7.255 0.733 1.00 0.00 O ATOM 275 CB PRO A 21 -3.183 6.295 3.754 1.00 0.00 C ATOM 276 CG PRO A 21 -1.921 6.299 4.548 1.00 0.00 C ATOM 277 CD PRO A 21 -0.805 6.345 3.547 1.00 0.00 C ATOM 0 HA PRO A 21 -3.186 4.546 2.405 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.532 7.310 3.564 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -3.981 5.778 4.286 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -1.882 7.160 5.216 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.849 5.408 5.172 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.529 7.369 3.297 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.094 5.855 3.921 1.00 0.00 H new ATOM 285 N THR A 22 -4.649 5.752 0.873 1.00 0.00 N ATOM 286 CA THR A 22 -5.399 6.311 -0.238 1.00 0.00 C ATOM 287 C THR A 22 -6.621 7.071 0.270 1.00 0.00 C ATOM 288 O THR A 22 -6.639 7.540 1.407 1.00 0.00 O ATOM 289 CB THR A 22 -5.850 5.209 -1.218 1.00 0.00 C ATOM 290 OG1 THR A 22 -6.668 4.251 -0.537 1.00 0.00 O ATOM 291 CG2 THR A 22 -4.652 4.508 -1.840 1.00 0.00 C ATOM 0 H THR A 22 -5.084 4.938 1.308 1.00 0.00 H new ATOM 0 HA THR A 22 -4.739 6.999 -0.767 1.00 0.00 H new ATOM 0 HB THR A 22 -6.427 5.680 -2.014 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.209 3.947 0.274 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.999 3.736 -2.527 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.048 5.234 -2.385 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.050 4.051 -1.055 1.00 0.00 H new ATOM 299 N VAL A 23 -7.643 7.176 -0.569 1.00 0.00 N ATOM 300 CA VAL A 23 -8.863 7.885 -0.203 1.00 0.00 C ATOM 301 C VAL A 23 -9.769 7.009 0.660 1.00 0.00 C ATOM 302 O VAL A 23 -10.628 7.507 1.387 1.00 0.00 O ATOM 303 CB VAL A 23 -9.637 8.355 -1.455 1.00 0.00 C ATOM 304 CG1 VAL A 23 -10.698 9.382 -1.086 1.00 0.00 C ATOM 305 CG2 VAL A 23 -8.682 8.925 -2.495 1.00 0.00 C ATOM 0 H VAL A 23 -7.652 6.779 -1.509 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.565 8.761 0.373 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.139 7.488 -1.885 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.228 9.696 -1.985 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -11.405 8.939 -0.384 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -10.222 10.247 -0.624 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.247 9.250 -3.369 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.148 9.775 -2.071 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.966 8.158 -2.791 1.00 0.00 H new ATOM 315 N THR A 24 -9.570 5.706 0.584 1.00 0.00 N ATOM 316 CA THR A 24 -10.376 4.776 1.355 1.00 0.00 C ATOM 317 C THR A 24 -9.679 4.407 2.664 1.00 0.00 C ATOM 318 O THR A 24 -8.550 3.914 2.656 1.00 0.00 O ATOM 319 CB THR A 24 -10.662 3.503 0.541 1.00 0.00 C ATOM 320 OG1 THR A 24 -10.781 3.838 -0.848 1.00 0.00 O ATOM 321 CG2 THR A 24 -11.942 2.830 1.014 1.00 0.00 C ATOM 0 H THR A 24 -8.859 5.268 -0.002 1.00 0.00 H new ATOM 0 HA THR A 24 -11.321 5.267 1.588 1.00 0.00 H new ATOM 0 HB THR A 24 -9.834 2.809 0.685 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.962 3.026 -1.366 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.121 1.932 0.422 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.843 2.558 2.065 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.780 3.517 0.894 1.00 0.00 H new ATOM 329 N PRO A 25 -10.340 4.668 3.808 1.00 0.00 N ATOM 330 CA PRO A 25 -9.791 4.358 5.134 1.00 0.00 C ATOM 331 C PRO A 25 -9.462 2.876 5.284 1.00 0.00 C ATOM 332 O PRO A 25 -10.357 2.034 5.349 1.00 0.00 O ATOM 333 CB PRO A 25 -10.915 4.758 6.097 1.00 0.00 C ATOM 334 CG PRO A 25 -11.746 5.728 5.333 1.00 0.00 C ATOM 335 CD PRO A 25 -11.669 5.294 3.897 1.00 0.00 C ATOM 0 HA PRO A 25 -8.854 4.883 5.320 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.501 3.891 6.403 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -10.515 5.209 7.005 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.777 5.724 5.688 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.371 6.744 5.455 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -12.463 4.591 3.645 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -11.763 6.139 3.215 1.00 0.00 H new ATOM 343 N GLY A 26 -8.174 2.569 5.328 1.00 0.00 N ATOM 344 CA GLY A 26 -7.740 1.192 5.459 1.00 0.00 C ATOM 345 C GLY A 26 -7.079 0.700 4.191 1.00 0.00 C ATOM 346 O GLY A 26 -6.445 -0.355 4.171 1.00 0.00 O ATOM 0 H GLY A 26 -7.418 3.252 5.275 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.042 1.106 6.292 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -8.596 0.560 5.694 1.00 0.00 H new ATOM 350 N VAL A 27 -7.231 1.477 3.130 1.00 0.00 N ATOM 351 CA VAL A 27 -6.653 1.146 1.841 1.00 0.00 C ATOM 352 C VAL A 27 -5.432 2.015 1.576 1.00 0.00 C ATOM 353 O VAL A 27 -5.484 3.240 1.714 1.00 0.00 O ATOM 354 CB VAL A 27 -7.673 1.344 0.700 1.00 0.00 C ATOM 355 CG1 VAL A 27 -7.066 0.995 -0.650 1.00 0.00 C ATOM 356 CG2 VAL A 27 -8.928 0.525 0.952 1.00 0.00 C ATOM 0 H VAL A 27 -7.757 2.351 3.140 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.362 0.096 1.869 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.948 2.398 0.679 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.809 1.145 -1.433 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.206 1.637 -0.839 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.747 -0.047 -0.647 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.633 0.680 0.136 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.667 -0.532 1.011 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.385 0.839 1.891 1.00 0.00 H new ATOM 366 N GLY A 28 -4.342 1.380 1.198 1.00 0.00 N ATOM 367 CA GLY A 28 -3.124 2.088 0.911 1.00 0.00 C ATOM 368 C GLY A 28 -2.362 1.416 -0.203 1.00 0.00 C ATOM 369 O GLY A 28 -2.671 0.279 -0.569 1.00 0.00 O ATOM 0 H GLY A 28 -4.281 0.368 1.084 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.353 3.116 0.632 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.504 2.132 1.807 1.00 0.00 H new ATOM 373 N ILE A 29 -1.370 2.100 -0.731 1.00 0.00 N ATOM 374 CA ILE A 29 -0.570 1.570 -1.818 1.00 0.00 C ATOM 375 C ILE A 29 0.905 1.516 -1.451 1.00 0.00 C ATOM 376 O ILE A 29 1.436 2.403 -0.779 1.00 0.00 O ATOM 377 CB ILE A 29 -0.767 2.381 -3.124 1.00 0.00 C ATOM 378 CG1 ILE A 29 0.377 2.138 -4.117 1.00 0.00 C ATOM 379 CG2 ILE A 29 -0.908 3.870 -2.825 1.00 0.00 C ATOM 380 CD1 ILE A 29 0.139 2.743 -5.485 1.00 0.00 C ATOM 0 H ILE A 29 -1.095 3.033 -0.423 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.917 0.552 -1.995 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.690 2.032 -3.587 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.298 2.549 -3.704 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.528 1.064 -4.226 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -1.045 4.417 -3.758 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.771 4.031 -2.179 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.008 4.227 -2.324 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.991 2.529 -6.131 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.763 2.314 -5.921 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.018 3.822 -5.390 1.00 0.00 H new ATOM 392 N CYS A 30 1.539 0.446 -1.887 1.00 0.00 N ATOM 393 CA CYS A 30 2.956 0.224 -1.645 1.00 0.00 C ATOM 394 C CYS A 30 3.790 1.004 -2.646 1.00 0.00 C ATOM 395 O CYS A 30 3.473 1.054 -3.839 1.00 0.00 O ATOM 396 CB CYS A 30 3.289 -1.262 -1.745 1.00 0.00 C ATOM 397 SG CYS A 30 2.191 -2.337 -0.765 1.00 0.00 S ATOM 0 H CYS A 30 1.088 -0.297 -2.420 1.00 0.00 H new ATOM 0 HA CYS A 30 3.190 0.571 -0.639 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.238 -1.565 -2.791 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.317 -1.416 -1.418 1.00 0.00 H new ATOM 402 N SER A 31 4.844 1.613 -2.152 1.00 0.00 N ATOM 403 CA SER A 31 5.740 2.399 -2.977 1.00 0.00 C ATOM 404 C SER A 31 7.063 1.658 -3.168 1.00 0.00 C ATOM 405 O SER A 31 7.175 0.488 -2.804 1.00 0.00 O ATOM 406 CB SER A 31 5.955 3.754 -2.303 1.00 0.00 C ATOM 407 OG SER A 31 6.158 3.589 -0.914 1.00 0.00 O ATOM 0 H SER A 31 5.106 1.579 -1.167 1.00 0.00 H new ATOM 0 HA SER A 31 5.307 2.556 -3.965 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.816 4.254 -2.746 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.090 4.395 -2.477 1.00 0.00 H new ATOM 0 HG SER A 31 7.069 3.266 -0.753 1.00 0.00 H new ATOM 413 N SER A 32 8.051 2.328 -3.752 1.00 0.00 N ATOM 414 CA SER A 32 9.363 1.730 -3.974 1.00 0.00 C ATOM 415 C SER A 32 10.011 1.342 -2.647 1.00 0.00 C ATOM 416 O SER A 32 10.600 0.269 -2.515 1.00 0.00 O ATOM 417 CB SER A 32 10.255 2.724 -4.715 1.00 0.00 C ATOM 418 OG SER A 32 9.546 3.335 -5.779 1.00 0.00 O ATOM 0 H SER A 32 7.967 3.290 -4.081 1.00 0.00 H new ATOM 0 HA SER A 32 9.241 0.828 -4.574 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.611 3.487 -4.023 1.00 0.00 H new ATOM 0 HB3 SER A 32 11.135 2.211 -5.104 1.00 0.00 H new ATOM 0 HG SER A 32 9.526 2.729 -6.549 1.00 0.00 H new ATOM 424 N SER A 33 9.895 2.240 -1.685 1.00 0.00 N ATOM 425 CA SER A 33 10.439 2.056 -0.356 1.00 0.00 C ATOM 426 C SER A 33 9.584 2.846 0.621 1.00 0.00 C ATOM 427 O SER A 33 9.890 2.861 1.829 1.00 0.00 O ATOM 428 CB SER A 33 11.898 2.521 -0.299 1.00 0.00 C ATOM 429 OG SER A 33 12.673 1.883 -1.301 1.00 0.00 O ATOM 430 OXT SER A 33 8.598 3.463 0.152 1.00 0.00 O ATOM 0 H SER A 33 9.413 3.130 -1.809 1.00 0.00 H new ATOM 0 HA SER A 33 10.424 0.999 -0.091 1.00 0.00 H new ATOM 0 HB2 SER A 33 11.945 3.602 -0.431 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.315 2.302 0.684 1.00 0.00 H new ATOM 0 HG SER A 33 13.600 2.196 -1.247 1.00 0.00 H new