USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 185 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 Set 1.1: A 13 CYS SG : rot 90:sc= 0.701 USER MOD Set 1.2: A 16 CYS SG : rot -44:sc= 0.217 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -0.605 K(o=0.31,f=-1.4) USER MOD Single : A 9 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0157) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -129:sc= -0.397 (180deg=-3.58!) USER MOD Single : A 24 SER OG : rot 180:sc= -0.0116 USER MOD Single : A 25 GLN : amide:sc= -1.23 K(o=-1.2,f=-5.5!) USER MOD Single : A 30 GLN : amide:sc= -0.294 K(o=-0.29,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.083 -3.936 -3.881 1.00 0.00 N ATOM 82 CA LYS A 9 -9.733 -3.700 -3.383 1.00 0.00 C ATOM 83 C LYS A 9 -9.765 -3.171 -1.953 1.00 0.00 C ATOM 84 O LYS A 9 -9.958 -1.979 -1.710 1.00 0.00 O ATOM 85 CB LYS A 9 -9.000 -2.708 -4.289 1.00 0.00 C ATOM 86 CG LYS A 9 -9.029 -3.090 -5.759 1.00 0.00 C ATOM 87 CD LYS A 9 -8.320 -2.056 -6.618 1.00 0.00 C ATOM 88 CE LYS A 9 -8.579 -2.289 -8.098 1.00 0.00 C ATOM 89 NZ LYS A 9 -8.045 -3.603 -8.554 1.00 0.00 N ATOM 0 HA LYS A 9 -9.199 -4.650 -3.388 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.447 -1.721 -4.170 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.963 -2.629 -3.963 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.555 -4.062 -5.893 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.063 -3.192 -6.089 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.658 -1.058 -6.341 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.248 -2.094 -6.425 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.651 -2.246 -8.290 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.119 -1.489 -8.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.165 -3.688 -9.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.034 -3.668 -8.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.562 -4.371 -8.080 1.00 0.00 H new ATOM 103 N PRO A 10 -9.571 -4.076 -0.982 1.00 0.00 N ATOM 104 CA PRO A 10 -9.571 -3.723 0.441 1.00 0.00 C ATOM 105 C PRO A 10 -8.352 -2.896 0.833 1.00 0.00 C ATOM 106 O PRO A 10 -8.213 -2.485 1.985 1.00 0.00 O ATOM 107 CB PRO A 10 -9.544 -5.082 1.143 1.00 0.00 C ATOM 108 CG PRO A 10 -8.914 -6.006 0.158 1.00 0.00 C ATOM 109 CD PRO A 10 -9.336 -5.513 -1.199 1.00 0.00 C ATOM 0 HA PRO A 10 -10.430 -3.107 0.708 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.969 -5.038 2.068 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.549 -5.411 1.407 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.828 -6.000 0.256 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.243 -7.033 0.320 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.563 -5.685 -1.947 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.236 -6.019 -1.548 1.00 0.00 H new ATOM 117 N TYR A 11 -7.471 -2.655 -0.132 1.00 0.00 N ATOM 118 CA TYR A 11 -6.262 -1.878 0.114 1.00 0.00 C ATOM 119 C TYR A 11 -6.272 -0.584 -0.695 1.00 0.00 C ATOM 120 O TYR A 11 -6.351 -0.608 -1.923 1.00 0.00 O ATOM 121 CB TYR A 11 -5.022 -2.702 -0.237 1.00 0.00 C ATOM 122 CG TYR A 11 -4.980 -4.052 0.443 1.00 0.00 C ATOM 123 CD1 TYR A 11 -5.577 -5.163 -0.141 1.00 0.00 C ATOM 124 CD2 TYR A 11 -4.345 -4.216 1.668 1.00 0.00 C ATOM 125 CE1 TYR A 11 -5.542 -6.399 0.476 1.00 0.00 C ATOM 126 CE2 TYR A 11 -4.304 -5.449 2.291 1.00 0.00 C ATOM 127 CZ TYR A 11 -4.904 -6.536 1.692 1.00 0.00 C ATOM 128 OH TYR A 11 -4.867 -7.765 2.310 1.00 0.00 O ATOM 0 H TYR A 11 -7.572 -2.986 -1.091 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.233 -1.623 1.173 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.986 -2.847 -1.317 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.131 -2.138 0.039 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.077 -5.059 -1.093 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.876 -3.366 2.141 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.011 -7.253 0.009 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.805 -5.560 3.242 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.379 -7.691 3.157 1.00 0.00 H new ATOM 138 N GLU A 12 -6.190 0.544 0.004 1.00 0.00 N ATOM 139 CA GLU A 12 -6.190 1.848 -0.649 1.00 0.00 C ATOM 140 C GLU A 12 -4.919 2.623 -0.314 1.00 0.00 C ATOM 141 O GLU A 12 -4.288 2.388 0.716 1.00 0.00 O ATOM 142 CB GLU A 12 -7.419 2.655 -0.225 1.00 0.00 C ATOM 143 CG GLU A 12 -7.960 3.559 -1.320 1.00 0.00 C ATOM 144 CD GLU A 12 -9.258 4.239 -0.927 1.00 0.00 C ATOM 145 OE1 GLU A 12 -9.466 4.468 0.282 1.00 0.00 O ATOM 146 OE2 GLU A 12 -10.065 4.541 -1.831 1.00 0.00 O ATOM 0 H GLU A 12 -6.123 0.581 1.021 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.224 1.687 -1.727 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.205 1.967 0.088 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.163 3.263 0.643 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.215 4.318 -1.561 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.121 2.972 -2.224 1.00 0.00 H new ATOM 153 N CYS A 13 -4.549 3.548 -1.194 1.00 0.00 N ATOM 154 CA CYS A 13 -3.354 4.358 -0.994 1.00 0.00 C ATOM 155 C CYS A 13 -3.639 5.528 -0.057 1.00 0.00 C ATOM 156 O CYS A 13 -4.494 6.369 -0.338 1.00 0.00 O ATOM 157 CB CYS A 13 -2.836 4.880 -2.336 1.00 0.00 C ATOM 158 SG CYS A 13 -1.358 5.936 -2.204 1.00 0.00 S ATOM 0 H CYS A 13 -5.060 3.755 -2.052 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.591 3.728 -0.537 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.606 4.031 -2.979 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.630 5.445 -2.825 1.00 0.00 H new ATOM 0 HG CYS A 13 -0.290 5.199 -2.279 1.00 0.00 H new ATOM 163 N THR A 14 -2.917 5.576 1.058 1.00 0.00 N ATOM 164 CA THR A 14 -3.093 6.642 2.037 1.00 0.00 C ATOM 165 C THR A 14 -2.323 7.893 1.632 1.00 0.00 C ATOM 166 O THR A 14 -1.860 8.652 2.484 1.00 0.00 O ATOM 167 CB THR A 14 -2.630 6.199 3.438 1.00 0.00 C ATOM 168 OG1 THR A 14 -1.247 5.829 3.403 1.00 0.00 O ATOM 169 CG2 THR A 14 -3.461 5.027 3.937 1.00 0.00 C ATOM 0 H THR A 14 -2.205 4.889 1.306 1.00 0.00 H new ATOM 0 HA THR A 14 -4.159 6.869 2.069 1.00 0.00 H new ATOM 0 HB THR A 14 -2.764 7.037 4.122 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.960 5.550 4.298 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.116 4.732 4.928 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.509 5.321 3.991 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.354 4.187 3.251 1.00 0.00 H new ATOM 177 N ASP A 15 -2.190 8.104 0.327 1.00 0.00 N ATOM 178 CA ASP A 15 -1.477 9.266 -0.192 1.00 0.00 C ATOM 179 C ASP A 15 -2.312 9.990 -1.243 1.00 0.00 C ATOM 180 O ASP A 15 -2.313 11.220 -1.310 1.00 0.00 O ATOM 181 CB ASP A 15 -0.135 8.842 -0.791 1.00 0.00 C ATOM 182 CG ASP A 15 0.922 9.920 -0.662 1.00 0.00 C ATOM 183 OD1 ASP A 15 0.707 11.030 -1.194 1.00 0.00 O ATOM 184 OD2 ASP A 15 1.966 9.655 -0.029 1.00 0.00 O ATOM 0 H ASP A 15 -2.567 7.485 -0.391 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.295 9.951 0.637 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.212 7.936 -0.294 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.272 8.595 -1.844 1.00 0.00 H new ATOM 189 N CYS A 16 -3.019 9.221 -2.063 1.00 0.00 N ATOM 190 CA CYS A 16 -3.857 9.788 -3.113 1.00 0.00 C ATOM 191 C CYS A 16 -5.263 9.199 -3.065 1.00 0.00 C ATOM 192 O CYS A 16 -6.238 9.861 -3.417 1.00 0.00 O ATOM 193 CB CYS A 16 -3.232 9.533 -4.486 1.00 0.00 C ATOM 194 SG CYS A 16 -2.894 7.778 -4.835 1.00 0.00 S ATOM 0 H CYS A 16 -3.029 8.202 -2.021 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.927 10.863 -2.947 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.899 9.923 -5.255 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.300 10.093 -4.558 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.354 7.224 -3.790 1.00 0.00 H new ATOM 199 N GLY A 17 -5.360 7.948 -2.625 1.00 0.00 N ATOM 200 CA GLY A 17 -6.651 7.289 -2.538 1.00 0.00 C ATOM 201 C GLY A 17 -6.750 6.085 -3.453 1.00 0.00 C ATOM 202 O GLY A 17 -7.733 5.345 -3.413 1.00 0.00 O ATOM 0 H GLY A 17 -4.568 7.379 -2.327 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.827 6.975 -1.509 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.437 8.000 -2.793 1.00 0.00 H new ATOM 206 N LYS A 18 -5.731 5.888 -4.282 1.00 0.00 N ATOM 207 CA LYS A 18 -5.706 4.766 -5.212 1.00 0.00 C ATOM 208 C LYS A 18 -6.175 3.484 -4.531 1.00 0.00 C ATOM 209 O LYS A 18 -6.290 3.427 -3.307 1.00 0.00 O ATOM 210 CB LYS A 18 -4.295 4.572 -5.773 1.00 0.00 C ATOM 211 CG LYS A 18 -4.273 3.996 -7.178 1.00 0.00 C ATOM 212 CD LYS A 18 -3.060 4.477 -7.958 1.00 0.00 C ATOM 213 CE LYS A 18 -3.327 4.481 -9.455 1.00 0.00 C ATOM 214 NZ LYS A 18 -3.132 3.133 -10.058 1.00 0.00 N ATOM 0 H LYS A 18 -4.910 6.492 -4.329 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.388 4.991 -6.032 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.779 5.532 -5.775 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.737 3.911 -5.110 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.265 2.907 -7.126 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.183 4.283 -7.705 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.792 5.482 -7.632 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.208 3.833 -7.741 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.347 4.818 -9.641 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.662 5.195 -9.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.324 3.178 -11.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.152 2.822 -9.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.784 2.456 -9.613 1.00 0.00 H new ATOM 228 N ALA A 19 -6.442 2.457 -5.332 1.00 0.00 N ATOM 229 CA ALA A 19 -6.894 1.176 -4.805 1.00 0.00 C ATOM 230 C ALA A 19 -6.089 0.024 -5.397 1.00 0.00 C ATOM 231 O ALA A 19 -5.647 0.088 -6.545 1.00 0.00 O ATOM 232 CB ALA A 19 -8.377 0.984 -5.084 1.00 0.00 C ATOM 0 H ALA A 19 -6.353 2.488 -6.348 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.736 1.179 -3.727 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.701 0.023 -4.685 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.943 1.784 -4.608 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.551 1.007 -6.160 1.00 0.00 H new ATOM 238 N PHE A 20 -5.901 -1.028 -4.608 1.00 0.00 N ATOM 239 CA PHE A 20 -5.147 -2.194 -5.054 1.00 0.00 C ATOM 240 C PHE A 20 -5.715 -3.474 -4.447 1.00 0.00 C ATOM 241 O PHE A 20 -5.757 -3.631 -3.228 1.00 0.00 O ATOM 242 CB PHE A 20 -3.672 -2.049 -4.676 1.00 0.00 C ATOM 243 CG PHE A 20 -3.031 -0.808 -5.230 1.00 0.00 C ATOM 244 CD1 PHE A 20 -3.079 0.385 -4.527 1.00 0.00 C ATOM 245 CD2 PHE A 20 -2.381 -0.835 -6.453 1.00 0.00 C ATOM 246 CE1 PHE A 20 -2.490 1.528 -5.033 1.00 0.00 C ATOM 247 CE2 PHE A 20 -1.790 0.305 -6.964 1.00 0.00 C ATOM 248 CZ PHE A 20 -1.845 1.488 -6.254 1.00 0.00 C ATOM 0 H PHE A 20 -6.260 -1.097 -3.656 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.233 -2.257 -6.139 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.583 -2.041 -3.590 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.126 -2.922 -5.034 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.583 0.422 -3.572 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.336 -1.757 -7.013 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.534 2.451 -4.475 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.285 0.271 -7.918 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.385 2.380 -6.652 1.00 0.00 H new ATOM 258 N GLY A 21 -6.154 -4.387 -5.309 1.00 0.00 N ATOM 259 CA GLY A 21 -6.714 -5.641 -4.840 1.00 0.00 C ATOM 260 C GLY A 21 -5.706 -6.478 -4.078 1.00 0.00 C ATOM 261 O GLY A 21 -6.048 -7.523 -3.524 1.00 0.00 O ATOM 0 H GLY A 21 -6.132 -4.280 -6.323 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.570 -5.435 -4.198 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.085 -6.211 -5.692 1.00 0.00 H new ATOM 265 N LEU A 22 -4.460 -6.019 -4.050 1.00 0.00 N ATOM 266 CA LEU A 22 -3.397 -6.734 -3.351 1.00 0.00 C ATOM 267 C LEU A 22 -2.698 -5.823 -2.347 1.00 0.00 C ATOM 268 O LEU A 22 -2.675 -4.603 -2.509 1.00 0.00 O ATOM 269 CB LEU A 22 -2.380 -7.283 -4.353 1.00 0.00 C ATOM 270 CG LEU A 22 -2.653 -8.691 -4.882 1.00 0.00 C ATOM 271 CD1 LEU A 22 -1.430 -9.235 -5.605 1.00 0.00 C ATOM 272 CD2 LEU A 22 -3.060 -9.618 -3.747 1.00 0.00 C ATOM 0 H LEU A 22 -4.160 -5.155 -4.503 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.847 -7.565 -2.808 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.331 -6.601 -5.202 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.397 -7.277 -3.883 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.477 -8.638 -5.593 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.642 -10.238 -5.975 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.183 -8.584 -6.443 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.587 -9.274 -4.915 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.250 -10.616 -4.143 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.257 -9.666 -3.011 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.965 -9.237 -3.273 1.00 0.00 H new ATOM 284 N LYS A 23 -2.126 -6.424 -1.309 1.00 0.00 N ATOM 285 CA LYS A 23 -1.422 -5.669 -0.279 1.00 0.00 C ATOM 286 C LYS A 23 -0.050 -5.223 -0.773 1.00 0.00 C ATOM 287 O LYS A 23 0.496 -4.226 -0.301 1.00 0.00 O ATOM 288 CB LYS A 23 -1.270 -6.515 0.988 1.00 0.00 C ATOM 289 CG LYS A 23 -0.310 -5.921 2.004 1.00 0.00 C ATOM 290 CD LYS A 23 -0.972 -4.824 2.821 1.00 0.00 C ATOM 291 CE LYS A 23 -0.020 -4.250 3.859 1.00 0.00 C ATOM 292 NZ LYS A 23 0.756 -3.097 3.323 1.00 0.00 N ATOM 0 H LYS A 23 -2.136 -7.433 -1.159 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.011 -4.782 -0.048 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.248 -6.637 1.453 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.923 -7.510 0.711 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.048 -6.706 2.670 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.562 -5.517 1.489 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.311 -4.029 2.157 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.856 -5.223 3.318 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.586 -3.931 4.734 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.668 -5.028 4.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.769 -3.246 3.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.596 -3.017 2.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.445 -2.222 3.791 1.00 0.00 H new ATOM 306 N SER A 24 0.501 -5.967 -1.727 1.00 0.00 N ATOM 307 CA SER A 24 1.811 -5.649 -2.284 1.00 0.00 C ATOM 308 C SER A 24 1.691 -4.609 -3.393 1.00 0.00 C ATOM 309 O SER A 24 2.541 -3.729 -3.527 1.00 0.00 O ATOM 310 CB SER A 24 2.479 -6.915 -2.825 1.00 0.00 C ATOM 311 OG SER A 24 2.163 -7.113 -4.192 1.00 0.00 O ATOM 0 H SER A 24 0.061 -6.794 -2.130 1.00 0.00 H new ATOM 0 HA SER A 24 2.428 -5.234 -1.487 1.00 0.00 H new ATOM 0 HB2 SER A 24 3.560 -6.839 -2.705 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.154 -7.778 -2.244 1.00 0.00 H new ATOM 0 HG SER A 24 2.603 -7.927 -4.515 1.00 0.00 H new ATOM 317 N GLN A 25 0.630 -4.718 -4.186 1.00 0.00 N ATOM 318 CA GLN A 25 0.400 -3.787 -5.285 1.00 0.00 C ATOM 319 C GLN A 25 0.253 -2.360 -4.767 1.00 0.00 C ATOM 320 O GLN A 25 0.387 -1.397 -5.524 1.00 0.00 O ATOM 321 CB GLN A 25 -0.851 -4.189 -6.068 1.00 0.00 C ATOM 322 CG GLN A 25 -0.698 -5.495 -6.831 1.00 0.00 C ATOM 323 CD GLN A 25 -1.876 -5.782 -7.740 1.00 0.00 C ATOM 324 OE1 GLN A 25 -2.890 -6.332 -7.308 1.00 0.00 O ATOM 325 NE2 GLN A 25 -1.750 -5.409 -9.008 1.00 0.00 N ATOM 0 H GLN A 25 -0.083 -5.441 -4.088 1.00 0.00 H new ATOM 0 HA GLN A 25 1.264 -3.826 -5.949 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.689 -4.278 -5.377 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.100 -3.394 -6.771 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.215 -5.459 -7.426 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.584 -6.314 -6.121 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.892 -4.956 -9.324 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -2.511 -5.575 -9.667 1.00 0.00 H new ATOM 334 N LEU A 26 -0.023 -2.230 -3.474 1.00 0.00 N ATOM 335 CA LEU A 26 -0.188 -0.919 -2.855 1.00 0.00 C ATOM 336 C LEU A 26 1.136 -0.413 -2.291 1.00 0.00 C ATOM 337 O LEU A 26 1.511 0.741 -2.503 1.00 0.00 O ATOM 338 CB LEU A 26 -1.236 -0.987 -1.743 1.00 0.00 C ATOM 339 CG LEU A 26 -1.233 0.171 -0.746 1.00 0.00 C ATOM 340 CD1 LEU A 26 -1.523 1.486 -1.453 1.00 0.00 C ATOM 341 CD2 LEU A 26 -2.246 -0.076 0.362 1.00 0.00 C ATOM 0 H LEU A 26 -0.137 -3.016 -2.834 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.525 -0.222 -3.622 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.222 -1.041 -2.204 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.091 -1.916 -1.191 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.242 0.235 -0.297 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.517 2.299 -0.727 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.759 1.669 -2.209 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.501 1.434 -1.931 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.230 0.759 1.063 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.243 -0.168 -0.070 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.992 -0.996 0.888 1.00 0.00 H new ATOM 353 N ILE A 27 1.840 -1.283 -1.576 1.00 0.00 N ATOM 354 CA ILE A 27 3.123 -0.924 -0.985 1.00 0.00 C ATOM 355 C ILE A 27 4.095 -0.420 -2.046 1.00 0.00 C ATOM 356 O ILE A 27 4.776 0.587 -1.850 1.00 0.00 O ATOM 357 CB ILE A 27 3.758 -2.120 -0.249 1.00 0.00 C ATOM 358 CG1 ILE A 27 2.789 -2.676 0.796 1.00 0.00 C ATOM 359 CG2 ILE A 27 5.068 -1.705 0.403 1.00 0.00 C ATOM 360 CD1 ILE A 27 3.040 -4.128 1.140 1.00 0.00 C ATOM 0 H ILE A 27 1.544 -2.242 -1.392 1.00 0.00 H new ATOM 0 HA ILE A 27 2.928 -0.128 -0.267 1.00 0.00 H new ATOM 0 HB ILE A 27 3.969 -2.905 -0.975 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.864 -2.078 1.704 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.769 -2.569 0.427 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.505 -2.560 0.919 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.759 -1.351 -0.362 1.00 0.00 H new ATOM 0 HG23 ILE A 27 4.880 -0.906 1.120 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.316 -4.455 1.887 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.936 -4.738 0.242 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.048 -4.238 1.539 1.00 0.00 H new ATOM 372 N ILE A 28 4.153 -1.125 -3.170 1.00 0.00 N ATOM 373 CA ILE A 28 5.039 -0.747 -4.264 1.00 0.00 C ATOM 374 C ILE A 28 4.653 0.611 -4.840 1.00 0.00 C ATOM 375 O ILE A 28 5.514 1.394 -5.242 1.00 0.00 O ATOM 376 CB ILE A 28 5.020 -1.796 -5.392 1.00 0.00 C ATOM 377 CG1 ILE A 28 5.495 -3.152 -4.866 1.00 0.00 C ATOM 378 CG2 ILE A 28 5.889 -1.338 -6.555 1.00 0.00 C ATOM 379 CD1 ILE A 28 4.903 -4.329 -5.609 1.00 0.00 C ATOM 0 H ILE A 28 3.597 -1.961 -3.347 1.00 0.00 H new ATOM 0 HA ILE A 28 6.046 -0.690 -3.850 1.00 0.00 H new ATOM 0 HB ILE A 28 3.996 -1.905 -5.750 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.582 -3.199 -4.935 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.238 -3.233 -3.810 1.00 0.00 H new ATOM 0 HG21 ILE A 28 5.866 -2.089 -7.344 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.509 -0.393 -6.943 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.915 -1.204 -6.212 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.284 -5.257 -5.183 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.817 -4.307 -5.519 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.181 -4.272 -6.661 1.00 0.00 H new ATOM 391 N HIS A 29 3.353 0.884 -4.876 1.00 0.00 N ATOM 392 CA HIS A 29 2.852 2.149 -5.401 1.00 0.00 C ATOM 393 C HIS A 29 3.232 3.307 -4.483 1.00 0.00 C ATOM 394 O HIS A 29 3.798 4.304 -4.929 1.00 0.00 O ATOM 395 CB HIS A 29 1.333 2.092 -5.566 1.00 0.00 C ATOM 396 CG HIS A 29 0.690 3.441 -5.672 1.00 0.00 C ATOM 397 ND1 HIS A 29 0.763 4.221 -6.807 1.00 0.00 N ATOM 398 CD2 HIS A 29 -0.041 4.146 -4.778 1.00 0.00 C ATOM 399 CE1 HIS A 29 0.105 5.349 -6.605 1.00 0.00 C ATOM 400 NE2 HIS A 29 -0.393 5.328 -5.382 1.00 0.00 N ATOM 0 H HIS A 29 2.627 0.246 -4.548 1.00 0.00 H new ATOM 0 HA HIS A 29 3.310 2.315 -6.376 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.094 1.514 -6.459 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.903 1.560 -4.717 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.300 3.837 -3.776 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.007 6.152 -7.319 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -0.949 6.069 -4.955 1.00 0.00 H new ATOM 408 N GLN A 30 2.916 3.167 -3.199 1.00 0.00 N ATOM 409 CA GLN A 30 3.224 4.202 -2.220 1.00 0.00 C ATOM 410 C GLN A 30 4.650 4.712 -2.396 1.00 0.00 C ATOM 411 O GLN A 30 4.979 5.822 -1.977 1.00 0.00 O ATOM 412 CB GLN A 30 3.034 3.663 -0.801 1.00 0.00 C ATOM 413 CG GLN A 30 1.576 3.511 -0.398 1.00 0.00 C ATOM 414 CD GLN A 30 1.408 3.201 1.077 1.00 0.00 C ATOM 415 OE1 GLN A 30 2.384 3.136 1.825 1.00 0.00 O ATOM 416 NE2 GLN A 30 0.165 3.007 1.503 1.00 0.00 N ATOM 0 H GLN A 30 2.447 2.347 -2.813 1.00 0.00 H new ATOM 0 HA GLN A 30 2.538 5.034 -2.381 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.528 2.695 -0.720 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.529 4.333 -0.098 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.039 4.430 -0.636 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.121 2.715 -0.987 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.614 3.071 0.848 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.010 2.795 2.485 1.00 0.00 H new ATOM 425 N ARG A 31 5.493 3.894 -3.019 1.00 0.00 N ATOM 426 CA ARG A 31 6.884 4.263 -3.250 1.00 0.00 C ATOM 427 C ARG A 31 6.979 5.547 -4.068 1.00 0.00 C ATOM 428 O ARG A 31 7.799 6.420 -3.781 1.00 0.00 O ATOM 429 CB ARG A 31 7.620 3.132 -3.970 1.00 0.00 C ATOM 430 CG ARG A 31 7.672 1.836 -3.177 1.00 0.00 C ATOM 431 CD ARG A 31 8.778 0.920 -3.678 1.00 0.00 C ATOM 432 NE ARG A 31 10.074 1.256 -3.094 1.00 0.00 N ATOM 433 CZ ARG A 31 10.433 0.920 -1.860 1.00 0.00 C ATOM 434 NH1 ARG A 31 9.599 0.241 -1.085 1.00 0.00 N ATOM 435 NH2 ARG A 31 11.630 1.262 -1.399 1.00 0.00 N ATOM 0 H ARG A 31 5.237 2.972 -3.372 1.00 0.00 H new ATOM 0 HA ARG A 31 7.353 4.435 -2.281 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.132 2.943 -4.926 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.638 3.454 -4.190 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.833 2.060 -2.122 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.713 1.324 -3.251 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.529 -0.114 -3.438 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.841 0.988 -4.764 1.00 0.00 H new ATOM 0 HE ARG A 31 10.740 1.777 -3.665 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.679 -0.025 -1.436 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.877 -0.016 -0.138 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.275 1.783 -1.993 1.00 0.00 H new ATOM 0 HH22 ARG A 31 11.904 1.003 -0.451 1.00 0.00 H new