USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 209 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 15 CYS SG : rot 158:sc= -0.458 USER MOD Set 1.2: A 18 CYS SG : rot -92:sc= 0.105 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.0541 K(o=-8,f=-9.1) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -7.72! C(o=-8!,f=-10!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0035 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot 24:sc= 0.635 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -0.746 K(o=-0.75,f=-2.2!) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -41:sc= 0.25 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.757 -6.701 -0.083 1.00 0.00 N ATOM 103 CA LYS A 11 -6.220 -5.322 -0.187 1.00 0.00 C ATOM 104 C LYS A 11 -6.557 -4.969 -1.632 1.00 0.00 C ATOM 105 O LYS A 11 -5.901 -5.412 -2.574 1.00 0.00 O ATOM 106 CB LYS A 11 -5.155 -4.363 0.349 1.00 0.00 C ATOM 107 CG LYS A 11 -4.779 -4.619 1.798 1.00 0.00 C ATOM 108 CD LYS A 11 -5.895 -4.209 2.744 1.00 0.00 C ATOM 109 CE LYS A 11 -5.490 -4.396 4.198 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.804 -5.766 4.689 1.00 0.00 N ATOM 0 HA LYS A 11 -7.124 -5.222 0.413 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.261 -4.444 -0.269 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.518 -3.340 0.252 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.555 -5.677 1.935 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.872 -4.066 2.043 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.156 -3.165 2.569 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.786 -4.800 2.535 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.422 -4.208 4.305 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.006 -3.661 4.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.513 -5.853 5.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.827 -5.937 4.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.292 -6.466 4.116 1.00 0.00 H new ATOM 124 N PRO A 12 -7.605 -4.151 -1.813 1.00 0.00 N ATOM 125 CA PRO A 12 -8.051 -3.718 -3.141 1.00 0.00 C ATOM 126 C PRO A 12 -7.064 -2.761 -3.801 1.00 0.00 C ATOM 127 O PRO A 12 -6.831 -2.830 -5.007 1.00 0.00 O ATOM 128 CB PRO A 12 -9.376 -3.007 -2.855 1.00 0.00 C ATOM 129 CG PRO A 12 -9.263 -2.548 -1.442 1.00 0.00 C ATOM 130 CD PRO A 12 -8.433 -3.584 -0.735 1.00 0.00 C ATOM 0 HA PRO A 12 -8.141 -4.555 -3.834 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.529 -2.167 -3.533 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.223 -3.681 -2.986 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.792 -1.567 -1.387 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.247 -2.456 -0.982 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.821 -3.141 0.051 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.055 -4.345 -0.264 1.00 0.00 H new ATOM 138 N TYR A 13 -6.488 -1.869 -3.002 1.00 0.00 N ATOM 139 CA TYR A 13 -5.528 -0.897 -3.510 1.00 0.00 C ATOM 140 C TYR A 13 -4.106 -1.272 -3.103 1.00 0.00 C ATOM 141 O TYR A 13 -3.882 -1.838 -2.032 1.00 0.00 O ATOM 142 CB TYR A 13 -5.866 0.502 -2.993 1.00 0.00 C ATOM 143 CG TYR A 13 -7.315 0.886 -3.188 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.842 1.065 -4.461 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.158 1.068 -2.098 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.166 1.417 -4.643 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.483 1.418 -2.271 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.982 1.592 -3.546 1.00 0.00 C ATOM 149 OH TYR A 13 -11.302 1.940 -3.723 1.00 0.00 O ATOM 0 H TYR A 13 -6.669 -1.799 -2.001 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.588 -0.899 -4.598 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.624 0.556 -1.932 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.234 1.230 -3.501 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.206 0.927 -5.323 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.771 0.933 -1.099 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.559 1.554 -5.639 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.125 1.555 -1.413 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.738 2.023 -2.849 1.00 0.00 H new ATOM 159 N LYS A 14 -3.147 -0.952 -3.965 1.00 0.00 N ATOM 160 CA LYS A 14 -1.745 -1.252 -3.697 1.00 0.00 C ATOM 161 C LYS A 14 -0.846 -0.113 -4.166 1.00 0.00 C ATOM 162 O LYS A 14 -1.122 0.534 -5.177 1.00 0.00 O ATOM 163 CB LYS A 14 -1.340 -2.554 -4.390 1.00 0.00 C ATOM 164 CG LYS A 14 0.120 -2.921 -4.189 1.00 0.00 C ATOM 165 CD LYS A 14 0.383 -4.376 -4.540 1.00 0.00 C ATOM 166 CE LYS A 14 0.425 -4.588 -6.046 1.00 0.00 C ATOM 167 NZ LYS A 14 1.067 -5.881 -6.407 1.00 0.00 N ATOM 0 H LYS A 14 -3.315 -0.485 -4.856 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.623 -1.368 -2.620 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.965 -3.365 -4.015 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.540 -2.465 -5.458 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.746 -2.278 -4.807 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.402 -2.739 -3.152 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.329 -4.692 -4.101 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.396 -5.003 -4.105 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.589 -4.563 -6.445 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.972 -3.769 -6.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.076 -5.987 -7.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.043 -5.896 -6.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.531 -6.665 -5.983 1.00 0.00 H new ATOM 181 N CYS A 15 0.232 0.127 -3.427 1.00 0.00 N ATOM 182 CA CYS A 15 1.173 1.187 -3.767 1.00 0.00 C ATOM 183 C CYS A 15 2.114 0.742 -4.882 1.00 0.00 C ATOM 184 O CYS A 15 2.355 -0.451 -5.064 1.00 0.00 O ATOM 185 CB CYS A 15 1.982 1.595 -2.534 1.00 0.00 C ATOM 186 SG CYS A 15 3.318 2.783 -2.881 1.00 0.00 S ATOM 0 H CYS A 15 0.476 -0.399 -2.588 1.00 0.00 H new ATOM 0 HA CYS A 15 0.602 2.046 -4.119 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.307 2.029 -1.797 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.413 0.701 -2.083 1.00 0.00 H new ATOM 0 HG CYS A 15 3.632 3.414 -1.789 1.00 0.00 H new ATOM 191 N GLU A 16 2.643 1.709 -5.625 1.00 0.00 N ATOM 192 CA GLU A 16 3.558 1.416 -6.722 1.00 0.00 C ATOM 193 C GLU A 16 5.009 1.548 -6.270 1.00 0.00 C ATOM 194 O GLU A 16 5.877 0.794 -6.710 1.00 0.00 O ATOM 195 CB GLU A 16 3.292 2.354 -7.901 1.00 0.00 C ATOM 196 CG GLU A 16 3.958 1.911 -9.193 1.00 0.00 C ATOM 197 CD GLU A 16 3.764 0.433 -9.472 1.00 0.00 C ATOM 198 OE1 GLU A 16 2.737 0.075 -10.086 1.00 0.00 O ATOM 199 OE2 GLU A 16 4.639 -0.366 -9.077 1.00 0.00 O ATOM 0 H GLU A 16 2.454 2.702 -5.487 1.00 0.00 H new ATOM 0 HA GLU A 16 3.387 0.387 -7.039 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.216 2.425 -8.062 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.643 3.354 -7.645 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.553 2.490 -10.023 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.024 2.130 -9.142 1.00 0.00 H new ATOM 206 N GLU A 17 5.264 2.511 -5.391 1.00 0.00 N ATOM 207 CA GLU A 17 6.611 2.743 -4.881 1.00 0.00 C ATOM 208 C GLU A 17 7.116 1.529 -4.107 1.00 0.00 C ATOM 209 O GLU A 17 8.178 0.983 -4.409 1.00 0.00 O ATOM 210 CB GLU A 17 6.633 3.980 -3.981 1.00 0.00 C ATOM 211 CG GLU A 17 6.421 5.284 -4.732 1.00 0.00 C ATOM 212 CD GLU A 17 7.252 5.370 -5.998 1.00 0.00 C ATOM 213 OE1 GLU A 17 8.440 4.989 -5.955 1.00 0.00 O ATOM 214 OE2 GLU A 17 6.713 5.818 -7.032 1.00 0.00 O ATOM 0 H GLU A 17 4.556 3.143 -5.017 1.00 0.00 H new ATOM 0 HA GLU A 17 7.271 2.910 -5.733 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.859 3.879 -3.220 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.589 4.022 -3.459 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.366 5.385 -4.987 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.673 6.120 -4.079 1.00 0.00 H new ATOM 221 N CYS A 18 6.347 1.110 -3.107 1.00 0.00 N ATOM 222 CA CYS A 18 6.715 -0.039 -2.289 1.00 0.00 C ATOM 223 C CYS A 18 5.652 -1.130 -2.372 1.00 0.00 C ATOM 224 O CYS A 18 5.960 -2.319 -2.303 1.00 0.00 O ATOM 225 CB CYS A 18 6.911 0.388 -0.832 1.00 0.00 C ATOM 226 SG CYS A 18 5.393 0.990 -0.024 1.00 0.00 S ATOM 0 H CYS A 18 5.465 1.550 -2.844 1.00 0.00 H new ATOM 0 HA CYS A 18 7.653 -0.441 -2.673 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.300 -0.458 -0.266 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.667 1.173 -0.793 1.00 0.00 H new ATOM 0 HG CYS A 18 5.312 2.280 -0.159 1.00 0.00 H new ATOM 231 N GLY A 19 4.397 -0.715 -2.521 1.00 0.00 N ATOM 232 CA GLY A 19 3.307 -1.668 -2.612 1.00 0.00 C ATOM 233 C GLY A 19 3.068 -2.402 -1.307 1.00 0.00 C ATOM 234 O GLY A 19 3.498 -3.544 -1.140 1.00 0.00 O ATOM 0 H GLY A 19 4.117 0.264 -2.580 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.396 -1.146 -2.904 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.526 -2.391 -3.397 1.00 0.00 H new ATOM 238 N LYS A 20 2.382 -1.746 -0.378 1.00 0.00 N ATOM 239 CA LYS A 20 2.086 -2.342 0.919 1.00 0.00 C ATOM 240 C LYS A 20 0.651 -2.857 0.968 1.00 0.00 C ATOM 241 O LYS A 20 0.399 -3.980 1.403 1.00 0.00 O ATOM 242 CB LYS A 20 2.311 -1.320 2.036 1.00 0.00 C ATOM 243 CG LYS A 20 2.514 -1.949 3.404 1.00 0.00 C ATOM 244 CD LYS A 20 2.800 -0.898 4.464 1.00 0.00 C ATOM 245 CE LYS A 20 1.584 -0.021 4.722 1.00 0.00 C ATOM 246 NZ LYS A 20 1.734 0.784 5.965 1.00 0.00 N ATOM 0 H LYS A 20 2.020 -0.800 -0.499 1.00 0.00 H new ATOM 0 HA LYS A 20 2.760 -3.186 1.065 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.183 -0.713 1.791 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.455 -0.646 2.078 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.624 -2.514 3.681 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.341 -2.658 3.361 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.101 -1.387 5.391 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.637 -0.277 4.145 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.431 0.646 3.874 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.695 -0.647 4.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.885 1.368 6.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.855 0.147 6.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.568 1.400 5.881 1.00 0.00 H new ATOM 260 N GLY A 21 -0.286 -2.028 0.517 1.00 0.00 N ATOM 261 CA GLY A 21 -1.683 -2.419 0.516 1.00 0.00 C ATOM 262 C GLY A 21 -2.525 -1.560 1.439 1.00 0.00 C ATOM 263 O GLY A 21 -2.183 -1.369 2.606 1.00 0.00 O ATOM 0 H GLY A 21 -0.102 -1.093 0.153 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.076 -2.350 -0.498 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.765 -3.463 0.820 1.00 0.00 H new ATOM 267 N PHE A 22 -3.630 -1.039 0.916 1.00 0.00 N ATOM 268 CA PHE A 22 -4.522 -0.193 1.700 1.00 0.00 C ATOM 269 C PHE A 22 -5.980 -0.449 1.329 1.00 0.00 C ATOM 270 O PHE A 22 -6.289 -0.800 0.190 1.00 0.00 O ATOM 271 CB PHE A 22 -4.181 1.283 1.484 1.00 0.00 C ATOM 272 CG PHE A 22 -2.727 1.598 1.687 1.00 0.00 C ATOM 273 CD1 PHE A 22 -1.805 1.352 0.682 1.00 0.00 C ATOM 274 CD2 PHE A 22 -2.281 2.139 2.882 1.00 0.00 C ATOM 275 CE1 PHE A 22 -0.465 1.640 0.865 1.00 0.00 C ATOM 276 CE2 PHE A 22 -0.943 2.430 3.070 1.00 0.00 C ATOM 277 CZ PHE A 22 -0.034 2.180 2.061 1.00 0.00 C ATOM 0 H PHE A 22 -3.929 -1.188 -0.048 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.384 -0.440 2.753 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.469 1.570 0.473 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.775 1.889 2.168 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.137 0.930 -0.255 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.987 2.336 3.676 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.243 1.443 0.074 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.608 2.853 4.006 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.012 2.406 2.207 1.00 0.00 H new ATOM 287 N ILE A 23 -6.871 -0.272 2.299 1.00 0.00 N ATOM 288 CA ILE A 23 -8.296 -0.483 2.074 1.00 0.00 C ATOM 289 C ILE A 23 -9.019 0.840 1.851 1.00 0.00 C ATOM 290 O ILE A 23 -10.189 0.988 2.208 1.00 0.00 O ATOM 291 CB ILE A 23 -8.949 -1.219 3.259 1.00 0.00 C ATOM 292 CG1 ILE A 23 -8.704 -0.453 4.561 1.00 0.00 C ATOM 293 CG2 ILE A 23 -8.410 -2.638 3.364 1.00 0.00 C ATOM 294 CD1 ILE A 23 -9.557 -0.933 5.714 1.00 0.00 C ATOM 0 H ILE A 23 -6.632 0.017 3.248 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.387 -1.099 1.179 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.024 -1.271 3.087 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -7.653 -0.544 4.835 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.898 0.606 4.392 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.881 -3.145 4.206 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.631 -3.180 2.445 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -7.331 -2.607 3.517 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.330 -0.345 6.604 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -10.611 -0.816 5.461 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.346 -1.984 5.910 1.00 0.00 H new ATOM 306 N CYS A 24 -8.317 1.799 1.257 1.00 0.00 N ATOM 307 CA CYS A 24 -8.893 3.111 0.984 1.00 0.00 C ATOM 308 C CYS A 24 -8.214 3.764 -0.215 1.00 0.00 C ATOM 309 O CYS A 24 -6.995 3.939 -0.232 1.00 0.00 O ATOM 310 CB CYS A 24 -8.764 4.013 2.212 1.00 0.00 C ATOM 311 SG CYS A 24 -10.023 3.723 3.477 1.00 0.00 S ATOM 0 H CYS A 24 -7.348 1.693 0.955 1.00 0.00 H new ATOM 0 HA CYS A 24 -9.949 2.975 0.751 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -7.779 3.867 2.655 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -8.818 5.054 1.892 1.00 0.00 H new ATOM 0 HG CYS A 24 -10.489 2.516 3.356 1.00 0.00 H new ATOM 317 N ARG A 25 -9.010 4.120 -1.218 1.00 0.00 N ATOM 318 CA ARG A 25 -8.485 4.751 -2.423 1.00 0.00 C ATOM 319 C ARG A 25 -7.716 6.024 -2.080 1.00 0.00 C ATOM 320 O ARG A 25 -6.561 6.188 -2.472 1.00 0.00 O ATOM 321 CB ARG A 25 -9.624 5.076 -3.392 1.00 0.00 C ATOM 322 CG ARG A 25 -9.164 5.276 -4.827 1.00 0.00 C ATOM 323 CD ARG A 25 -10.279 4.972 -5.816 1.00 0.00 C ATOM 324 NE ARG A 25 -9.944 5.408 -7.169 1.00 0.00 N ATOM 325 CZ ARG A 25 -10.577 4.982 -8.256 1.00 0.00 C ATOM 326 NH1 ARG A 25 -11.572 4.113 -8.150 1.00 0.00 N ATOM 327 NH2 ARG A 25 -10.214 5.426 -9.453 1.00 0.00 N ATOM 0 H ARG A 25 -10.021 3.982 -1.220 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.800 4.051 -2.900 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.356 4.269 -3.363 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.132 5.979 -3.053 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.826 6.303 -4.962 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.310 4.630 -5.030 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.478 3.900 -5.819 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -11.195 5.466 -5.492 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.182 6.076 -7.285 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.854 3.770 -7.232 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.056 3.788 -8.987 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.449 6.095 -9.538 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.700 5.098 -10.288 1.00 0.00 H new ATOM 341 N ARG A 26 -8.366 6.921 -1.346 1.00 0.00 N ATOM 342 CA ARG A 26 -7.744 8.180 -0.951 1.00 0.00 C ATOM 343 C ARG A 26 -6.448 7.929 -0.185 1.00 0.00 C ATOM 344 O ARG A 26 -5.391 8.445 -0.548 1.00 0.00 O ATOM 345 CB ARG A 26 -8.706 9.001 -0.092 1.00 0.00 C ATOM 346 CG ARG A 26 -9.955 9.449 -0.834 1.00 0.00 C ATOM 347 CD ARG A 26 -11.091 9.764 0.127 1.00 0.00 C ATOM 348 NE ARG A 26 -11.008 11.127 0.645 1.00 0.00 N ATOM 349 CZ ARG A 26 -11.326 12.203 -0.065 1.00 0.00 C ATOM 350 NH1 ARG A 26 -11.747 12.076 -1.316 1.00 0.00 N ATOM 351 NH2 ARG A 26 -11.224 13.410 0.477 1.00 0.00 N ATOM 0 H ARG A 26 -9.322 6.800 -1.013 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.508 8.740 -1.856 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -9.001 8.409 0.775 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -8.183 9.880 0.285 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -9.727 10.332 -1.432 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.269 8.667 -1.526 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -12.045 9.627 -0.382 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -11.069 9.059 0.958 1.00 0.00 H new ATOM 0 HE ARG A 26 -10.688 11.260 1.604 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -11.827 11.150 -1.736 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -11.991 12.905 -1.859 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -10.901 13.511 1.439 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -11.468 14.236 -0.069 1.00 0.00 H new ATOM 365 N ASP A 27 -6.538 7.135 0.876 1.00 0.00 N ATOM 366 CA ASP A 27 -5.374 6.816 1.694 1.00 0.00 C ATOM 367 C ASP A 27 -4.153 6.547 0.819 1.00 0.00 C ATOM 368 O ASP A 27 -3.109 7.180 0.979 1.00 0.00 O ATOM 369 CB ASP A 27 -5.662 5.601 2.577 1.00 0.00 C ATOM 370 CG ASP A 27 -4.882 5.632 3.877 1.00 0.00 C ATOM 371 OD1 ASP A 27 -3.692 6.010 3.846 1.00 0.00 O ATOM 372 OD2 ASP A 27 -5.462 5.279 4.924 1.00 0.00 O ATOM 0 H ASP A 27 -7.406 6.700 1.190 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.161 7.675 2.330 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.729 5.560 2.798 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.415 4.691 2.030 1.00 0.00 H new ATOM 377 N LEU A 28 -4.291 5.603 -0.106 1.00 0.00 N ATOM 378 CA LEU A 28 -3.200 5.248 -1.006 1.00 0.00 C ATOM 379 C LEU A 28 -2.419 6.488 -1.429 1.00 0.00 C ATOM 380 O LEU A 28 -1.249 6.647 -1.079 1.00 0.00 O ATOM 381 CB LEU A 28 -3.744 4.528 -2.241 1.00 0.00 C ATOM 382 CG LEU A 28 -2.751 4.309 -3.383 1.00 0.00 C ATOM 383 CD1 LEU A 28 -1.585 3.449 -2.919 1.00 0.00 C ATOM 384 CD2 LEU A 28 -3.444 3.671 -4.578 1.00 0.00 C ATOM 0 H LEU A 28 -5.148 5.070 -0.252 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.524 4.579 -0.472 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.129 3.557 -1.930 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.590 5.098 -2.626 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.361 5.279 -3.690 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.889 3.304 -3.745 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.072 3.945 -2.095 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.958 2.481 -2.584 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.722 3.523 -5.381 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.863 2.709 -4.284 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.244 4.324 -4.926 1.00 0.00 H new ATOM 396 N TYR A 29 -3.073 7.365 -2.183 1.00 0.00 N ATOM 397 CA TYR A 29 -2.441 8.591 -2.654 1.00 0.00 C ATOM 398 C TYR A 29 -1.714 9.301 -1.516 1.00 0.00 C ATOM 399 O TYR A 29 -0.556 9.697 -1.653 1.00 0.00 O ATOM 400 CB TYR A 29 -3.484 9.524 -3.270 1.00 0.00 C ATOM 401 CG TYR A 29 -3.842 9.175 -4.697 1.00 0.00 C ATOM 402 CD1 TYR A 29 -4.875 8.289 -4.978 1.00 0.00 C ATOM 403 CD2 TYR A 29 -3.147 9.731 -5.764 1.00 0.00 C ATOM 404 CE1 TYR A 29 -5.205 7.967 -6.280 1.00 0.00 C ATOM 405 CE2 TYR A 29 -3.472 9.416 -7.069 1.00 0.00 C ATOM 406 CZ TYR A 29 -4.501 8.533 -7.322 1.00 0.00 C ATOM 407 OH TYR A 29 -4.826 8.215 -8.621 1.00 0.00 O ATOM 0 H TYR A 29 -4.042 7.249 -2.481 1.00 0.00 H new ATOM 0 HA TYR A 29 -1.710 8.323 -3.416 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.388 9.498 -2.661 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.108 10.547 -3.238 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -5.429 7.845 -4.165 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.339 10.421 -5.570 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -6.010 7.276 -6.481 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.923 9.859 -7.887 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.235 8.700 -9.234 1.00 0.00 H new ATOM 417 N THR A 30 -2.404 9.459 -0.390 1.00 0.00 N ATOM 418 CA THR A 30 -1.827 10.122 0.772 1.00 0.00 C ATOM 419 C THR A 30 -0.508 9.473 1.177 1.00 0.00 C ATOM 420 O THR A 30 0.465 10.161 1.488 1.00 0.00 O ATOM 421 CB THR A 30 -2.791 10.090 1.973 1.00 0.00 C ATOM 422 OG1 THR A 30 -4.063 10.627 1.594 1.00 0.00 O ATOM 423 CG2 THR A 30 -2.227 10.885 3.141 1.00 0.00 C ATOM 0 H THR A 30 -3.363 9.137 -0.259 1.00 0.00 H new ATOM 0 HA THR A 30 -1.647 11.159 0.487 1.00 0.00 H new ATOM 0 HB THR A 30 -2.913 9.053 2.285 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.671 10.602 2.362 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.925 10.848 3.977 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.272 10.456 3.446 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.079 11.921 2.838 1.00 0.00 H new ATOM 431 N HIS A 31 -0.481 8.144 1.171 1.00 0.00 N ATOM 432 CA HIS A 31 0.720 7.402 1.536 1.00 0.00 C ATOM 433 C HIS A 31 1.872 7.733 0.592 1.00 0.00 C ATOM 434 O HIS A 31 2.995 7.983 1.031 1.00 0.00 O ATOM 435 CB HIS A 31 0.443 5.898 1.513 1.00 0.00 C ATOM 436 CG HIS A 31 1.672 5.066 1.315 1.00 0.00 C ATOM 437 ND1 HIS A 31 2.574 4.804 2.324 1.00 0.00 N ATOM 438 CD2 HIS A 31 2.145 4.433 0.216 1.00 0.00 C ATOM 439 CE1 HIS A 31 3.551 4.048 1.854 1.00 0.00 C ATOM 440 NE2 HIS A 31 3.314 3.808 0.577 1.00 0.00 N ATOM 0 H HIS A 31 -1.277 7.559 0.917 1.00 0.00 H new ATOM 0 HA HIS A 31 1.005 7.696 2.546 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.034 5.610 2.450 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.266 5.680 0.715 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.499 5.141 3.284 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.688 4.421 -0.763 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.399 3.688 2.418 1.00 0.00 H new ATOM 448 N HIS A 32 1.586 7.733 -0.706 1.00 0.00 N ATOM 449 CA HIS A 32 2.598 8.033 -1.712 1.00 0.00 C ATOM 450 C HIS A 32 3.436 9.239 -1.296 1.00 0.00 C ATOM 451 O HIS A 32 4.607 9.348 -1.660 1.00 0.00 O ATOM 452 CB HIS A 32 1.939 8.298 -3.066 1.00 0.00 C ATOM 453 CG HIS A 32 2.798 7.921 -4.234 1.00 0.00 C ATOM 454 ND1 HIS A 32 3.806 8.727 -4.718 1.00 0.00 N ATOM 455 CD2 HIS A 32 2.794 6.815 -5.014 1.00 0.00 C ATOM 456 CE1 HIS A 32 4.385 8.134 -5.746 1.00 0.00 C ATOM 457 NE2 HIS A 32 3.790 6.972 -5.947 1.00 0.00 N ATOM 0 H HIS A 32 0.662 7.529 -1.086 1.00 0.00 H new ATOM 0 HA HIS A 32 3.256 7.168 -1.800 1.00 0.00 H new ATOM 0 HB2 HIS A 32 1.003 7.743 -3.120 1.00 0.00 H new ATOM 0 HB3 HIS A 32 1.687 9.356 -3.137 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.131 5.967 -4.920 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.206 8.532 -6.324 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.031 6.301 -6.676 1.00 0.00 H new ATOM 465 N MET A 33 2.828 10.141 -0.533 1.00 0.00 N ATOM 466 CA MET A 33 3.519 11.338 -0.067 1.00 0.00 C ATOM 467 C MET A 33 4.858 10.980 0.569 1.00 0.00 C ATOM 468 O MET A 33 5.873 11.627 0.310 1.00 0.00 O ATOM 469 CB MET A 33 2.650 12.096 0.937 1.00 0.00 C ATOM 470 CG MET A 33 1.344 12.606 0.349 1.00 0.00 C ATOM 471 SD MET A 33 1.541 14.170 -0.526 1.00 0.00 S ATOM 472 CE MET A 33 0.059 15.034 -0.011 1.00 0.00 C ATOM 0 H MET A 33 1.859 10.066 -0.224 1.00 0.00 H new ATOM 0 HA MET A 33 3.707 11.978 -0.929 1.00 0.00 H new ATOM 0 HB2 MET A 33 2.428 11.441 1.780 1.00 0.00 H new ATOM 0 HB3 MET A 33 3.216 12.941 1.330 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.942 11.859 -0.336 1.00 0.00 H new ATOM 0 HG3 MET A 33 0.614 12.731 1.149 1.00 0.00 H new ATOM 0 HE1 MET A 33 0.035 16.022 -0.471 1.00 0.00 H new ATOM 0 HE2 MET A 33 -0.819 14.468 -0.322 1.00 0.00 H new ATOM 0 HE3 MET A 33 0.057 15.139 1.074 1.00 0.00 H new ATOM 482 N VAL A 34 4.854 9.945 1.404 1.00 0.00 N ATOM 483 CA VAL A 34 6.069 9.501 2.077 1.00 0.00 C ATOM 484 C VAL A 34 7.176 9.204 1.072 1.00 0.00 C ATOM 485 O VAL A 34 8.361 9.333 1.381 1.00 0.00 O ATOM 486 CB VAL A 34 5.811 8.243 2.928 1.00 0.00 C ATOM 487 CG1 VAL A 34 4.618 8.456 3.847 1.00 0.00 C ATOM 488 CG2 VAL A 34 5.597 7.031 2.034 1.00 0.00 C ATOM 0 H VAL A 34 4.023 9.399 1.630 1.00 0.00 H new ATOM 0 HA VAL A 34 6.385 10.314 2.731 1.00 0.00 H new ATOM 0 HB VAL A 34 6.688 8.058 3.548 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.451 7.557 4.440 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.816 9.297 4.511 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.731 8.666 3.249 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.416 6.151 2.651 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.737 7.203 1.387 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.484 6.869 1.422 1.00 0.00 H new ATOM 498 N HIS A 35 6.783 8.804 -0.133 1.00 0.00 N ATOM 499 CA HIS A 35 7.742 8.489 -1.185 1.00 0.00 C ATOM 500 C HIS A 35 8.230 9.760 -1.874 1.00 0.00 C ATOM 501 O HIS A 35 9.369 9.830 -2.338 1.00 0.00 O ATOM 502 CB HIS A 35 7.114 7.546 -2.212 1.00 0.00 C ATOM 503 CG HIS A 35 6.884 6.161 -1.692 1.00 0.00 C ATOM 504 ND1 HIS A 35 7.897 5.238 -1.534 1.00 0.00 N ATOM 505 CD2 HIS A 35 5.749 5.543 -1.291 1.00 0.00 C ATOM 506 CE1 HIS A 35 7.394 4.112 -1.061 1.00 0.00 C ATOM 507 NE2 HIS A 35 6.092 4.271 -0.904 1.00 0.00 N ATOM 0 H HIS A 35 5.807 8.690 -0.405 1.00 0.00 H new ATOM 0 HA HIS A 35 8.598 7.995 -0.726 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.163 7.964 -2.542 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.761 7.494 -3.088 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.881 5.400 -1.749 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.757 5.971 -1.278 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.952 3.214 -0.840 1.00 0.00 H new ATOM 515 N THR A 36 7.360 10.763 -1.939 1.00 0.00 N ATOM 516 CA THR A 36 7.701 12.030 -2.573 1.00 0.00 C ATOM 517 C THR A 36 8.331 12.993 -1.573 1.00 0.00 C ATOM 518 O THR A 36 8.298 14.209 -1.762 1.00 0.00 O ATOM 519 CB THR A 36 6.462 12.696 -3.199 1.00 0.00 C ATOM 520 OG1 THR A 36 5.747 13.436 -2.203 1.00 0.00 O ATOM 521 CG2 THR A 36 5.544 11.655 -3.821 1.00 0.00 C ATOM 0 H THR A 36 6.414 10.722 -1.560 1.00 0.00 H new ATOM 0 HA THR A 36 8.421 11.806 -3.360 1.00 0.00 H new ATOM 0 HB THR A 36 6.799 13.375 -3.983 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.722 12.922 -1.369 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.676 12.149 -4.257 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.082 11.114 -4.599 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.215 10.955 -3.053 1.00 0.00 H new