USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 171 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 12 CYS SG : rot -120:sc= -0.9 USER MOD Set 1.2: A 15 CYS SG : rot -59:sc= 0.0845 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -1.56 K(o=-5.2,f=-6.8) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -2.78 K(o=-5.2,f=-6.7) USER MOD Single : A 10 MET CE :methyl -151:sc= -7.57! (180deg=-11.3!) USER MOD Single : A 11 LYS NZ :NH3+ -161:sc= 1.18 (180deg=0.817) USER MOD Single : A 14 TYR OH : rot 160:sc= 0.165 USER MOD Single : A 18 TYR OH : rot 180:sc= -0.494 USER MOD Single : A 27 GLN : amide:sc= -0.797 X(o=-0.8,f=-0.8) USER MOD ----------------------------------------------------------------- ATOM 100 N MET A 10 -7.445 -7.429 -3.645 1.00 0.00 N ATOM 101 CA MET A 10 -6.576 -6.734 -4.587 1.00 0.00 C ATOM 102 C MET A 10 -5.144 -6.677 -4.066 1.00 0.00 C ATOM 103 O MET A 10 -4.914 -6.553 -2.862 1.00 0.00 O ATOM 104 CB MET A 10 -7.095 -5.317 -4.843 1.00 0.00 C ATOM 105 CG MET A 10 -6.530 -4.281 -3.885 1.00 0.00 C ATOM 106 SD MET A 10 -4.960 -3.598 -4.448 1.00 0.00 S ATOM 107 CE MET A 10 -3.948 -3.825 -2.987 1.00 0.00 C ATOM 0 HA MET A 10 -6.581 -7.290 -5.525 1.00 0.00 H new ATOM 0 HB2 MET A 10 -6.849 -5.028 -5.865 1.00 0.00 H new ATOM 0 HB3 MET A 10 -8.182 -5.317 -4.765 1.00 0.00 H new ATOM 0 HG2 MET A 10 -7.251 -3.472 -3.764 1.00 0.00 H new ATOM 0 HG3 MET A 10 -6.393 -4.736 -2.904 1.00 0.00 H new ATOM 0 HE1 MET A 10 -3.180 -3.052 -2.953 1.00 0.00 H new ATOM 0 HE2 MET A 10 -4.573 -3.755 -2.097 1.00 0.00 H new ATOM 0 HE3 MET A 10 -3.474 -4.806 -3.021 1.00 0.00 H new ATOM 117 N LYS A 11 -4.183 -6.768 -4.979 1.00 0.00 N ATOM 118 CA LYS A 11 -2.772 -6.726 -4.612 1.00 0.00 C ATOM 119 C LYS A 11 -2.171 -5.358 -4.917 1.00 0.00 C ATOM 120 O LYS A 11 -2.392 -4.797 -5.991 1.00 0.00 O ATOM 121 CB LYS A 11 -1.997 -7.814 -5.359 1.00 0.00 C ATOM 122 CG LYS A 11 -0.491 -7.712 -5.190 1.00 0.00 C ATOM 123 CD LYS A 11 -0.011 -8.496 -3.981 1.00 0.00 C ATOM 124 CE LYS A 11 0.321 -9.935 -4.345 1.00 0.00 C ATOM 125 NZ LYS A 11 1.686 -10.060 -4.926 1.00 0.00 N ATOM 0 H LYS A 11 -4.355 -6.871 -5.979 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.696 -6.906 -3.540 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.328 -8.791 -5.007 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.240 -7.758 -6.420 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.003 -8.086 -6.087 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.206 -6.665 -5.083 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.871 -8.013 -3.560 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.780 -8.483 -3.209 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.246 -10.561 -3.456 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.413 -10.307 -5.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.761 -10.957 -5.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.861 -9.267 -5.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.391 -10.044 -4.162 1.00 0.00 H new ATOM 139 N CYS A 12 -1.409 -4.826 -3.967 1.00 0.00 N ATOM 140 CA CYS A 12 -0.775 -3.524 -4.135 1.00 0.00 C ATOM 141 C CYS A 12 0.284 -3.571 -5.233 1.00 0.00 C ATOM 142 O CYS A 12 1.097 -4.493 -5.306 1.00 0.00 O ATOM 143 CB CYS A 12 -0.140 -3.069 -2.819 1.00 0.00 C ATOM 144 SG CYS A 12 -0.106 -1.262 -2.595 1.00 0.00 S ATOM 0 H CYS A 12 -1.216 -5.277 -3.073 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.544 -2.809 -4.427 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.688 -3.517 -1.990 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.880 -3.450 -2.770 1.00 0.00 H new ATOM 0 HG CYS A 12 1.125 -0.863 -2.469 1.00 0.00 H new ATOM 149 N PRO A 13 0.274 -2.555 -6.108 1.00 0.00 N ATOM 150 CA PRO A 13 1.227 -2.457 -7.217 1.00 0.00 C ATOM 151 C PRO A 13 2.645 -2.162 -6.740 1.00 0.00 C ATOM 152 O PRO A 13 3.601 -2.247 -7.511 1.00 0.00 O ATOM 153 CB PRO A 13 0.688 -1.289 -8.046 1.00 0.00 C ATOM 154 CG PRO A 13 -0.081 -0.460 -7.077 1.00 0.00 C ATOM 155 CD PRO A 13 -0.667 -1.423 -6.081 1.00 0.00 C ATOM 0 HA PRO A 13 1.303 -3.392 -7.772 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.498 -0.718 -8.500 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.052 -1.640 -8.858 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.566 0.265 -6.584 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.865 0.104 -7.582 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.736 -0.981 -5.087 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.674 -1.730 -6.363 1.00 0.00 H new ATOM 163 N TYR A 14 2.774 -1.815 -5.464 1.00 0.00 N ATOM 164 CA TYR A 14 4.075 -1.505 -4.884 1.00 0.00 C ATOM 165 C TYR A 14 4.489 -2.569 -3.873 1.00 0.00 C ATOM 166 O TYR A 14 5.521 -3.222 -4.027 1.00 0.00 O ATOM 167 CB TYR A 14 4.043 -0.131 -4.212 1.00 0.00 C ATOM 168 CG TYR A 14 3.938 1.019 -5.188 1.00 0.00 C ATOM 169 CD1 TYR A 14 2.699 1.494 -5.600 1.00 0.00 C ATOM 170 CD2 TYR A 14 5.077 1.628 -5.699 1.00 0.00 C ATOM 171 CE1 TYR A 14 2.598 2.544 -6.493 1.00 0.00 C ATOM 172 CE2 TYR A 14 4.985 2.680 -6.591 1.00 0.00 C ATOM 173 CZ TYR A 14 3.744 3.134 -6.985 1.00 0.00 C ATOM 174 OH TYR A 14 3.648 4.180 -7.874 1.00 0.00 O ATOM 0 H TYR A 14 1.993 -1.741 -4.812 1.00 0.00 H new ATOM 0 HA TYR A 14 4.809 -1.491 -5.690 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.198 -0.092 -3.525 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.946 -0.007 -3.614 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.800 1.035 -5.216 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.051 1.274 -5.394 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.627 2.901 -6.804 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.880 3.144 -6.977 1.00 0.00 H new ATOM 0 HH TYR A 14 4.487 4.687 -7.874 1.00 0.00 H new ATOM 184 N CYS A 15 3.674 -2.740 -2.837 1.00 0.00 N ATOM 185 CA CYS A 15 3.952 -3.724 -1.798 1.00 0.00 C ATOM 186 C CYS A 15 3.121 -4.987 -2.009 1.00 0.00 C ATOM 187 O CYS A 15 2.383 -5.100 -2.988 1.00 0.00 O ATOM 188 CB CYS A 15 3.662 -3.135 -0.417 1.00 0.00 C ATOM 189 SG CYS A 15 1.888 -2.984 -0.029 1.00 0.00 S ATOM 0 H CYS A 15 2.815 -2.209 -2.695 1.00 0.00 H new ATOM 0 HA CYS A 15 5.007 -3.990 -1.858 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.136 -3.760 0.340 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.123 -2.149 -0.350 1.00 0.00 H new ATOM 0 HG CYS A 15 1.315 -2.218 -0.910 1.00 0.00 H new ATOM 194 N ASP A 16 3.247 -5.932 -1.084 1.00 0.00 N ATOM 195 CA ASP A 16 2.507 -7.186 -1.167 1.00 0.00 C ATOM 196 C ASP A 16 1.387 -7.226 -0.132 1.00 0.00 C ATOM 197 O ASP A 16 1.126 -8.265 0.475 1.00 0.00 O ATOM 198 CB ASP A 16 3.449 -8.373 -0.964 1.00 0.00 C ATOM 199 CG ASP A 16 2.843 -9.681 -1.434 1.00 0.00 C ATOM 200 OD1 ASP A 16 2.032 -10.262 -0.683 1.00 0.00 O ATOM 201 OD2 ASP A 16 3.181 -10.124 -2.552 1.00 0.00 O ATOM 0 H ASP A 16 3.854 -5.854 -0.268 1.00 0.00 H new ATOM 0 HA ASP A 16 2.062 -7.251 -2.160 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.378 -8.192 -1.504 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.705 -8.453 0.093 1.00 0.00 H new ATOM 206 N PHE A 17 0.730 -6.088 0.066 1.00 0.00 N ATOM 207 CA PHE A 17 -0.360 -5.992 1.030 1.00 0.00 C ATOM 208 C PHE A 17 -1.713 -6.014 0.324 1.00 0.00 C ATOM 209 O PHE A 17 -2.026 -5.126 -0.469 1.00 0.00 O ATOM 210 CB PHE A 17 -0.225 -4.714 1.859 1.00 0.00 C ATOM 211 CG PHE A 17 -0.905 -4.792 3.196 1.00 0.00 C ATOM 212 CD1 PHE A 17 -2.237 -5.161 3.290 1.00 0.00 C ATOM 213 CD2 PHE A 17 -0.211 -4.497 4.359 1.00 0.00 C ATOM 214 CE1 PHE A 17 -2.865 -5.232 4.519 1.00 0.00 C ATOM 215 CE2 PHE A 17 -0.834 -4.567 5.591 1.00 0.00 C ATOM 216 CZ PHE A 17 -2.162 -4.937 5.671 1.00 0.00 C ATOM 0 H PHE A 17 0.933 -5.219 -0.428 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.302 -6.855 1.694 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.833 -4.499 2.010 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.643 -3.879 1.296 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.791 -5.396 2.393 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.828 -4.209 4.302 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -3.905 -5.518 4.579 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.283 -4.333 6.490 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.650 -4.996 6.633 1.00 0.00 H new ATOM 226 N TYR A 18 -2.511 -7.034 0.619 1.00 0.00 N ATOM 227 CA TYR A 18 -3.829 -7.174 0.012 1.00 0.00 C ATOM 228 C TYR A 18 -4.844 -6.264 0.697 1.00 0.00 C ATOM 229 O TYR A 18 -4.847 -6.128 1.921 1.00 0.00 O ATOM 230 CB TYR A 18 -4.297 -8.628 0.089 1.00 0.00 C ATOM 231 CG TYR A 18 -3.557 -9.553 -0.851 1.00 0.00 C ATOM 232 CD1 TYR A 18 -3.820 -9.547 -2.215 1.00 0.00 C ATOM 233 CD2 TYR A 18 -2.593 -10.433 -0.374 1.00 0.00 C ATOM 234 CE1 TYR A 18 -3.147 -10.391 -3.076 1.00 0.00 C ATOM 235 CE2 TYR A 18 -1.913 -11.279 -1.228 1.00 0.00 C ATOM 236 CZ TYR A 18 -2.194 -11.255 -2.578 1.00 0.00 C ATOM 237 OH TYR A 18 -1.520 -12.096 -3.433 1.00 0.00 O ATOM 0 H TYR A 18 -2.268 -7.776 1.275 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.752 -6.879 -1.034 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.173 -8.987 1.111 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -5.362 -8.670 -0.137 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.564 -8.870 -2.609 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.372 -10.456 0.683 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.366 -10.375 -4.134 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.165 -11.956 -0.841 1.00 0.00 H new ATOM 0 HH TYR A 18 -0.883 -12.639 -2.923 1.00 0.00 H new ATOM 247 N PHE A 19 -5.705 -5.642 -0.102 1.00 0.00 N ATOM 248 CA PHE A 19 -6.726 -4.744 0.426 1.00 0.00 C ATOM 249 C PHE A 19 -8.122 -5.317 0.203 1.00 0.00 C ATOM 250 O PHE A 19 -8.512 -5.606 -0.928 1.00 0.00 O ATOM 251 CB PHE A 19 -6.615 -3.368 -0.234 1.00 0.00 C ATOM 252 CG PHE A 19 -5.525 -2.512 0.344 1.00 0.00 C ATOM 253 CD1 PHE A 19 -4.248 -3.019 0.521 1.00 0.00 C ATOM 254 CD2 PHE A 19 -5.778 -1.200 0.712 1.00 0.00 C ATOM 255 CE1 PHE A 19 -3.242 -2.233 1.053 1.00 0.00 C ATOM 256 CE2 PHE A 19 -4.777 -0.410 1.243 1.00 0.00 C ATOM 257 CZ PHE A 19 -3.508 -0.927 1.415 1.00 0.00 C ATOM 0 H PHE A 19 -5.716 -5.743 -1.117 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.563 -4.639 1.499 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.436 -3.499 -1.301 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.567 -2.847 -0.132 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.036 -4.040 0.240 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.769 -0.791 0.582 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.250 -2.640 1.185 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.987 0.612 1.524 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.725 -0.311 1.832 1.00 0.00 H new ATOM 338 N ASP A 25 -9.384 4.266 -0.138 1.00 0.00 N ATOM 339 CA ASP A 25 -8.266 4.138 0.790 1.00 0.00 C ATOM 340 C ASP A 25 -7.032 3.590 0.081 1.00 0.00 C ATOM 341 O ASP A 25 -5.936 4.139 0.204 1.00 0.00 O ATOM 342 CB ASP A 25 -8.646 3.227 1.958 1.00 0.00 C ATOM 343 CG ASP A 25 -7.894 3.570 3.229 1.00 0.00 C ATOM 344 OD1 ASP A 25 -6.653 3.431 3.241 1.00 0.00 O ATOM 345 OD2 ASP A 25 -8.547 3.980 4.211 1.00 0.00 O ATOM 0 HA ASP A 25 -8.031 5.130 1.176 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.718 3.304 2.141 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -8.443 2.191 1.688 1.00 0.00 H new ATOM 350 N LEU A 26 -7.216 2.503 -0.660 1.00 0.00 N ATOM 351 CA LEU A 26 -6.117 1.878 -1.389 1.00 0.00 C ATOM 352 C LEU A 26 -5.333 2.915 -2.186 1.00 0.00 C ATOM 353 O LEU A 26 -4.104 2.953 -2.134 1.00 0.00 O ATOM 354 CB LEU A 26 -6.652 0.794 -2.327 1.00 0.00 C ATOM 355 CG LEU A 26 -5.657 0.238 -3.346 1.00 0.00 C ATOM 356 CD1 LEU A 26 -4.545 -0.526 -2.644 1.00 0.00 C ATOM 357 CD2 LEU A 26 -6.367 -0.655 -4.353 1.00 0.00 C ATOM 0 H LEU A 26 -8.116 2.036 -0.772 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.445 1.421 -0.662 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.021 -0.033 -1.721 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.507 1.199 -2.868 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.212 1.075 -3.884 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.846 -0.914 -3.385 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.018 0.143 -1.964 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.973 -1.354 -2.080 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.643 -1.042 -5.070 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.841 -1.487 -3.831 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.127 -0.077 -4.880 1.00 0.00 H new ATOM 369 N GLN A 27 -6.053 3.757 -2.922 1.00 0.00 N ATOM 370 CA GLN A 27 -5.424 4.796 -3.728 1.00 0.00 C ATOM 371 C GLN A 27 -4.510 5.669 -2.875 1.00 0.00 C ATOM 372 O GLN A 27 -3.402 6.013 -3.287 1.00 0.00 O ATOM 373 CB GLN A 27 -6.489 5.660 -4.405 1.00 0.00 C ATOM 374 CG GLN A 27 -5.938 6.940 -5.012 1.00 0.00 C ATOM 375 CD GLN A 27 -6.910 7.595 -5.974 1.00 0.00 C ATOM 376 OE1 GLN A 27 -7.801 8.340 -5.563 1.00 0.00 O ATOM 377 NE2 GLN A 27 -6.743 7.322 -7.262 1.00 0.00 N ATOM 0 H GLN A 27 -7.071 3.739 -2.976 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.820 4.310 -4.494 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.975 5.077 -5.187 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.256 5.915 -3.674 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.695 7.641 -4.214 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.008 6.718 -5.536 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.991 6.699 -7.558 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.366 7.735 -7.956 1.00 0.00 H new ATOM 386 N ARG A 28 -4.982 6.024 -1.685 1.00 0.00 N ATOM 387 CA ARG A 28 -4.207 6.859 -0.774 1.00 0.00 C ATOM 388 C ARG A 28 -2.964 6.122 -0.285 1.00 0.00 C ATOM 389 O ARG A 28 -1.866 6.677 -0.270 1.00 0.00 O ATOM 390 CB ARG A 28 -5.066 7.281 0.420 1.00 0.00 C ATOM 391 CG ARG A 28 -6.313 8.057 0.029 1.00 0.00 C ATOM 392 CD ARG A 28 -6.765 8.984 1.146 1.00 0.00 C ATOM 393 NE ARG A 28 -7.901 9.811 0.745 1.00 0.00 N ATOM 394 CZ ARG A 28 -7.799 10.851 -0.075 1.00 0.00 C ATOM 395 NH1 ARG A 28 -6.620 11.189 -0.579 1.00 0.00 N ATOM 396 NH2 ARG A 28 -8.878 11.554 -0.393 1.00 0.00 N ATOM 0 H ARG A 28 -5.897 5.747 -1.329 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.890 7.749 -1.318 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.361 6.392 0.977 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.464 7.892 1.092 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.113 8.640 -0.870 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.115 7.360 -0.214 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.038 8.392 2.020 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.936 9.626 1.442 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.822 9.577 1.115 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.789 10.650 -0.337 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.545 11.988 -1.208 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -9.787 11.296 -0.008 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.799 12.353 -1.023 1.00 0.00 H new ATOM 410 N HIS A 29 -3.146 4.867 0.116 1.00 0.00 N ATOM 411 CA HIS A 29 -2.039 4.053 0.606 1.00 0.00 C ATOM 412 C HIS A 29 -0.959 3.905 -0.462 1.00 0.00 C ATOM 413 O HIS A 29 0.233 3.904 -0.156 1.00 0.00 O ATOM 414 CB HIS A 29 -2.543 2.674 1.034 1.00 0.00 C ATOM 415 CG HIS A 29 -1.472 1.627 1.060 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.624 1.444 2.131 1.00 0.00 N ATOM 417 CD2 HIS A 29 -1.115 0.703 0.137 1.00 0.00 C ATOM 418 CE1 HIS A 29 0.209 0.454 1.867 1.00 0.00 C ATOM 419 NE2 HIS A 29 -0.068 -0.013 0.663 1.00 0.00 N ATOM 0 H HIS A 29 -4.049 4.392 0.111 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.604 4.556 1.469 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -2.989 2.751 2.026 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.333 2.357 0.353 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -0.638 1.989 2.993 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.569 0.556 -0.832 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.985 0.088 2.524 1.00 0.00 H new ATOM 427 N ILE A 30 -1.386 3.779 -1.714 1.00 0.00 N ATOM 428 CA ILE A 30 -0.455 3.630 -2.826 1.00 0.00 C ATOM 429 C ILE A 30 0.395 4.884 -3.003 1.00 0.00 C ATOM 430 O ILE A 30 1.621 4.833 -2.908 1.00 0.00 O ATOM 431 CB ILE A 30 -1.195 3.336 -4.144 1.00 0.00 C ATOM 432 CG1 ILE A 30 -1.829 1.944 -4.098 1.00 0.00 C ATOM 433 CG2 ILE A 30 -0.242 3.452 -5.324 1.00 0.00 C ATOM 434 CD1 ILE A 30 -2.612 1.595 -5.345 1.00 0.00 C ATOM 0 H ILE A 30 -2.370 3.777 -1.984 1.00 0.00 H new ATOM 0 HA ILE A 30 0.191 2.786 -2.585 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.989 4.072 -4.270 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -1.045 1.201 -3.951 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -2.491 1.883 -3.234 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.780 3.241 -6.248 1.00 0.00 H new ATOM 0 HG22 ILE A 30 0.166 4.462 -5.364 1.00 0.00 H new ATOM 0 HG23 ILE A 30 0.571 2.736 -5.206 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -3.033 0.595 -5.242 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -3.418 2.316 -5.482 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.950 1.623 -6.210 1.00 0.00 H new ATOM 446 N TRP A 31 -0.265 6.008 -3.257 1.00 0.00 N ATOM 447 CA TRP A 31 0.431 7.276 -3.445 1.00 0.00 C ATOM 448 C TRP A 31 1.551 7.439 -2.424 1.00 0.00 C ATOM 449 O TRP A 31 2.612 7.979 -2.734 1.00 0.00 O ATOM 450 CB TRP A 31 -0.553 8.442 -3.333 1.00 0.00 C ATOM 451 CG TRP A 31 -1.173 8.825 -4.642 1.00 0.00 C ATOM 452 CD1 TRP A 31 -0.563 8.840 -5.864 1.00 0.00 C ATOM 453 CD2 TRP A 31 -2.523 9.250 -4.860 1.00 0.00 C ATOM 454 NE1 TRP A 31 -1.453 9.249 -6.829 1.00 0.00 N ATOM 455 CE2 TRP A 31 -2.662 9.505 -6.238 1.00 0.00 C ATOM 456 CE3 TRP A 31 -3.628 9.437 -4.025 1.00 0.00 C ATOM 457 CZ2 TRP A 31 -3.862 9.938 -6.797 1.00 0.00 C ATOM 458 CZ3 TRP A 31 -4.817 9.867 -4.581 1.00 0.00 C ATOM 459 CH2 TRP A 31 -4.927 10.113 -5.956 1.00 0.00 C ATOM 0 H TRP A 31 -1.280 6.068 -3.338 1.00 0.00 H new ATOM 0 HA TRP A 31 0.872 7.276 -4.442 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -1.342 8.176 -2.630 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -0.035 9.307 -2.918 1.00 0.00 H new ATOM 0 HD1 TRP A 31 0.467 8.570 -6.046 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -1.247 9.346 -7.823 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -3.554 9.249 -2.964 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -3.949 10.129 -7.856 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -5.677 10.016 -3.945 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -5.871 10.447 -6.360 1.00 0.00 H new ATOM 470 N ALA A 32 1.308 6.969 -1.205 1.00 0.00 N ATOM 471 CA ALA A 32 2.297 7.062 -0.139 1.00 0.00 C ATOM 472 C ALA A 32 3.597 6.368 -0.535 1.00 0.00 C ATOM 473 O ALA A 32 4.678 6.949 -0.434 1.00 0.00 O ATOM 474 CB ALA A 32 1.747 6.461 1.146 1.00 0.00 C ATOM 0 H ALA A 32 0.434 6.520 -0.931 1.00 0.00 H new ATOM 0 HA ALA A 32 2.514 8.117 0.030 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.497 6.538 1.933 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.849 7.002 1.446 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.500 5.412 0.981 1.00 0.00 H new ATOM 480 N HIS A 33 3.484 5.123 -0.985 1.00 0.00 N ATOM 481 CA HIS A 33 4.651 4.350 -1.396 1.00 0.00 C ATOM 482 C HIS A 33 5.659 5.233 -2.124 1.00 0.00 C ATOM 483 O HIS A 33 6.864 5.130 -1.900 1.00 0.00 O ATOM 484 CB HIS A 33 4.228 3.189 -2.296 1.00 0.00 C ATOM 485 CG HIS A 33 3.764 1.982 -1.540 1.00 0.00 C ATOM 486 ND1 HIS A 33 4.556 1.314 -0.630 1.00 0.00 N ATOM 487 CD2 HIS A 33 2.581 1.324 -1.562 1.00 0.00 C ATOM 488 CE1 HIS A 33 3.880 0.297 -0.125 1.00 0.00 C ATOM 489 NE2 HIS A 33 2.679 0.281 -0.674 1.00 0.00 N ATOM 0 H HIS A 33 2.597 4.628 -1.074 1.00 0.00 H new ATOM 0 HA HIS A 33 5.126 3.951 -0.500 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.427 3.524 -2.955 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.068 2.908 -2.932 1.00 0.00 H new ATOM 0 HD2 HIS A 33 1.721 1.573 -2.165 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.247 -0.402 0.612 1.00 0.00 H new ATOM 0 HE2 HIS A 33 1.944 -0.396 -0.471 1.00 0.00 H new ATOM 497 N GLU A 34 5.156 6.101 -2.997 1.00 0.00 N ATOM 498 CA GLU A 34 6.014 7.001 -3.759 1.00 0.00 C ATOM 499 C GLU A 34 6.603 8.082 -2.859 1.00 0.00 C ATOM 500 O GLU A 34 7.793 8.387 -2.933 1.00 0.00 O ATOM 501 CB GLU A 34 5.226 7.646 -4.902 1.00 0.00 C ATOM 502 CG GLU A 34 4.971 6.709 -6.070 1.00 0.00 C ATOM 503 CD GLU A 34 6.206 6.489 -6.922 1.00 0.00 C ATOM 504 OE1 GLU A 34 7.327 6.623 -6.389 1.00 0.00 O ATOM 505 OE2 GLU A 34 6.051 6.182 -8.123 1.00 0.00 O ATOM 0 H GLU A 34 4.160 6.200 -3.194 1.00 0.00 H new ATOM 0 HA GLU A 34 6.833 6.415 -4.177 1.00 0.00 H new ATOM 0 HB2 GLU A 34 4.270 8.002 -4.517 1.00 0.00 H new ATOM 0 HB3 GLU A 34 5.771 8.519 -5.260 1.00 0.00 H new ATOM 0 HG2 GLU A 34 4.620 5.749 -5.691 1.00 0.00 H new ATOM 0 HG3 GLU A 34 4.174 7.117 -6.691 1.00 0.00 H new ATOM 512 N GLY A 35 5.761 8.661 -2.008 1.00 0.00 N ATOM 513 CA GLY A 35 6.215 9.703 -1.107 1.00 0.00 C ATOM 514 C GLY A 35 5.081 10.579 -0.614 1.00 0.00 C ATOM 515 O GLY A 35 5.077 11.014 0.538 1.00 0.00 O ATOM 0 H GLY A 35 4.772 8.426 -1.927 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.716 9.247 -0.253 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.953 10.322 -1.616 1.00 0.00 H new ATOM 519 N VAL A 36 4.115 10.842 -1.489 1.00 0.00 N ATOM 520 CA VAL A 36 2.970 11.673 -1.137 1.00 0.00 C ATOM 521 C VAL A 36 2.572 11.471 0.320 1.00 0.00 C ATOM 522 O VAL A 36 2.595 10.351 0.833 1.00 0.00 O ATOM 523 CB VAL A 36 1.758 11.368 -2.037 1.00 0.00 C ATOM 524 CG1 VAL A 36 0.550 12.182 -1.599 1.00 0.00 C ATOM 525 CG2 VAL A 36 2.095 11.640 -3.495 1.00 0.00 C ATOM 0 H VAL A 36 4.103 10.491 -2.447 1.00 0.00 H new ATOM 0 HA VAL A 36 3.272 12.709 -1.287 1.00 0.00 H new ATOM 0 HB VAL A 36 1.510 10.311 -1.937 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.297 11.954 -2.246 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.297 11.932 -0.569 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.783 13.245 -1.668 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.227 11.419 -4.116 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.370 12.688 -3.615 1.00 0.00 H new ATOM 0 HG23 VAL A 36 2.929 11.008 -3.800 1.00 0.00 H new