USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 181 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 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 75:sc= 0.072 USER MOD Single : A 20 SER OG : rot -91:sc= 0.736 USER MOD Single : A 24 THR OG1 : rot 78:sc= 0.0556 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 79:sc= 0.856 USER MOD ----------------------------------------------------------------- ATOM 93 N LEU A 7 -0.761 23.174 6.468 1.00 0.00 N ATOM 94 CA LEU A 7 -0.674 22.859 5.049 1.00 0.00 C ATOM 95 C LEU A 7 0.260 21.673 4.820 1.00 0.00 C ATOM 96 O LEU A 7 -0.087 20.721 4.121 1.00 0.00 O ATOM 97 CB LEU A 7 -0.156 24.074 4.276 1.00 0.00 C ATOM 98 CG LEU A 7 -0.173 23.774 2.776 1.00 0.00 C ATOM 99 CD1 LEU A 7 -1.078 24.781 2.064 1.00 0.00 C ATOM 100 CD2 LEU A 7 1.248 23.885 2.220 1.00 0.00 C ATOM 0 HA LEU A 7 -1.670 22.598 4.692 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.776 24.945 4.490 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.857 24.317 4.597 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.552 22.765 2.611 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.090 24.567 0.995 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.090 24.704 2.461 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.699 25.790 2.228 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.238 23.672 1.151 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.626 24.894 2.385 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.894 23.168 2.727 1.00 0.00 H new ATOM 112 N ILE A 8 1.445 21.735 5.415 1.00 0.00 N ATOM 113 CA ILE A 8 2.417 20.658 5.266 1.00 0.00 C ATOM 114 C ILE A 8 1.835 19.341 5.768 1.00 0.00 C ATOM 115 O ILE A 8 2.089 18.280 5.196 1.00 0.00 O ATOM 116 CB ILE A 8 3.690 20.992 6.047 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.322 22.261 5.471 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.682 19.832 5.932 1.00 0.00 C ATOM 119 CD1 ILE A 8 5.460 22.724 6.381 1.00 0.00 C ATOM 0 H ILE A 8 1.755 22.511 6.000 1.00 0.00 H new ATOM 0 HA ILE A 8 2.660 20.554 4.209 1.00 0.00 H new ATOM 0 HB ILE A 8 3.440 21.152 7.096 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.701 22.068 4.467 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.571 23.046 5.383 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.588 20.071 6.489 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.233 18.927 6.342 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.933 19.670 4.884 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.910 23.628 5.970 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.068 22.934 7.376 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.215 21.941 6.447 1.00 0.00 H new ATOM 131 N THR A 9 1.052 19.416 6.839 1.00 0.00 N ATOM 132 CA THR A 9 0.438 18.224 7.408 1.00 0.00 C ATOM 133 C THR A 9 -0.563 17.620 6.428 1.00 0.00 C ATOM 134 O THR A 9 -0.559 16.413 6.187 1.00 0.00 O ATOM 135 CB THR A 9 -0.272 18.576 8.719 1.00 0.00 C ATOM 136 OG1 THR A 9 0.687 19.000 9.675 1.00 0.00 O ATOM 137 CG2 THR A 9 -1.014 17.346 9.249 1.00 0.00 C ATOM 0 H THR A 9 0.829 20.284 7.327 1.00 0.00 H new ATOM 0 HA THR A 9 1.221 17.492 7.607 1.00 0.00 H new ATOM 0 HB THR A 9 -0.988 19.378 8.540 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.234 19.227 10.514 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.518 17.599 10.182 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.751 17.021 8.515 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.302 16.541 9.429 1.00 0.00 H new ATOM 145 N LEU A 10 -1.416 18.468 5.865 1.00 0.00 N ATOM 146 CA LEU A 10 -2.419 18.007 4.910 1.00 0.00 C ATOM 147 C LEU A 10 -1.748 17.345 3.712 1.00 0.00 C ATOM 148 O LEU A 10 -2.259 16.370 3.162 1.00 0.00 O ATOM 149 CB LEU A 10 -3.270 19.187 4.437 1.00 0.00 C ATOM 150 CG LEU A 10 -4.645 19.128 5.106 1.00 0.00 C ATOM 151 CD1 LEU A 10 -4.479 19.189 6.624 1.00 0.00 C ATOM 152 CD2 LEU A 10 -5.488 20.316 4.638 1.00 0.00 C ATOM 0 H LEU A 10 -1.434 19.471 6.051 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.059 17.276 5.404 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.775 20.127 4.682 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.380 19.158 3.353 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.142 18.197 4.833 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.459 19.147 7.099 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.877 18.344 6.958 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.982 20.120 6.899 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.468 20.276 5.113 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.990 21.246 4.911 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.608 20.273 3.555 1.00 0.00 H new ATOM 164 N THR A 11 -0.600 17.880 3.313 1.00 0.00 N ATOM 165 CA THR A 11 0.131 17.331 2.179 1.00 0.00 C ATOM 166 C THR A 11 0.688 15.952 2.519 1.00 0.00 C ATOM 167 O THR A 11 0.558 15.010 1.740 1.00 0.00 O ATOM 168 CB THR A 11 1.279 18.267 1.792 1.00 0.00 C ATOM 169 OG1 THR A 11 0.744 19.485 1.293 1.00 0.00 O ATOM 170 CG2 THR A 11 2.141 17.607 0.717 1.00 0.00 C ATOM 0 H THR A 11 -0.159 18.687 3.754 1.00 0.00 H new ATOM 0 HA THR A 11 -0.557 17.236 1.339 1.00 0.00 H new ATOM 0 HB THR A 11 1.894 18.470 2.669 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.404 20.023 2.039 1.00 0.00 H new ATOM 0 HG21 THR A 11 2.957 18.276 0.444 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.551 16.673 1.102 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.531 17.401 -0.163 1.00 0.00 H new ATOM 178 N VAL A 12 1.312 15.842 3.684 1.00 0.00 N ATOM 179 CA VAL A 12 1.887 14.570 4.111 1.00 0.00 C ATOM 180 C VAL A 12 0.822 13.476 4.138 1.00 0.00 C ATOM 181 O VAL A 12 1.084 12.326 3.787 1.00 0.00 O ATOM 182 CB VAL A 12 2.501 14.721 5.506 1.00 0.00 C ATOM 183 CG1 VAL A 12 3.147 13.400 5.933 1.00 0.00 C ATOM 184 CG2 VAL A 12 3.564 15.823 5.481 1.00 0.00 C ATOM 0 H VAL A 12 1.433 16.609 4.346 1.00 0.00 H new ATOM 0 HA VAL A 12 2.661 14.286 3.398 1.00 0.00 H new ATOM 0 HB VAL A 12 1.718 14.986 6.216 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.582 13.512 6.926 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.391 12.615 5.955 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.928 13.131 5.222 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.001 15.930 6.474 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.345 15.559 4.768 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.104 16.765 5.183 1.00 0.00 H new ATOM 194 N GLY A 13 -0.378 13.846 4.555 1.00 0.00 N ATOM 195 CA GLY A 13 -1.480 12.895 4.635 1.00 0.00 C ATOM 196 C GLY A 13 -1.902 12.441 3.247 1.00 0.00 C ATOM 197 O GLY A 13 -2.150 11.260 3.012 1.00 0.00 O ATOM 0 H GLY A 13 -0.616 14.795 4.843 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.179 12.032 5.229 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.326 13.354 5.146 1.00 0.00 H new ATOM 201 N PHE A 14 -1.976 13.393 2.327 1.00 0.00 N ATOM 202 CA PHE A 14 -2.367 13.088 0.960 1.00 0.00 C ATOM 203 C PHE A 14 -1.296 12.239 0.292 1.00 0.00 C ATOM 204 O PHE A 14 -1.594 11.383 -0.543 1.00 0.00 O ATOM 205 CB PHE A 14 -2.565 14.385 0.166 1.00 0.00 C ATOM 206 CG PHE A 14 -3.046 14.056 -1.230 1.00 0.00 C ATOM 207 CD1 PHE A 14 -4.329 13.525 -1.415 1.00 0.00 C ATOM 208 CD2 PHE A 14 -2.215 14.278 -2.333 1.00 0.00 C ATOM 209 CE1 PHE A 14 -4.779 13.220 -2.705 1.00 0.00 C ATOM 210 CE2 PHE A 14 -2.664 13.971 -3.623 1.00 0.00 C ATOM 211 CZ PHE A 14 -3.948 13.441 -3.808 1.00 0.00 C ATOM 0 H PHE A 14 -1.772 14.377 2.502 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.306 12.535 0.979 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.289 15.025 0.670 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.628 14.940 0.118 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.970 13.351 -0.563 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.226 14.687 -2.189 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.769 12.813 -2.849 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.022 14.142 -4.474 1.00 0.00 H new ATOM 0 HZ PHE A 14 -4.296 13.203 -4.802 1.00 0.00 H new ATOM 221 N GLY A 15 -0.046 12.478 0.672 1.00 0.00 N ATOM 222 CA GLY A 15 1.070 11.726 0.097 1.00 0.00 C ATOM 223 C GLY A 15 1.088 10.303 0.636 1.00 0.00 C ATOM 224 O GLY A 15 1.436 9.359 -0.074 1.00 0.00 O ATOM 0 H GLY A 15 0.221 13.176 1.366 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.983 11.709 -0.989 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.011 12.223 0.333 1.00 0.00 H new ATOM 228 N ILE A 16 0.702 10.156 1.897 1.00 0.00 N ATOM 229 CA ILE A 16 0.674 8.834 2.522 1.00 0.00 C ATOM 230 C ILE A 16 -0.447 7.989 1.932 1.00 0.00 C ATOM 231 O ILE A 16 -0.314 6.774 1.786 1.00 0.00 O ATOM 232 CB ILE A 16 0.479 8.973 4.030 1.00 0.00 C ATOM 233 CG1 ILE A 16 1.762 9.519 4.660 1.00 0.00 C ATOM 234 CG2 ILE A 16 0.156 7.607 4.635 1.00 0.00 C ATOM 235 CD1 ILE A 16 1.425 10.200 5.984 1.00 0.00 C ATOM 0 H ILE A 16 0.407 10.922 2.502 1.00 0.00 H new ATOM 0 HA ILE A 16 1.625 8.339 2.327 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.345 9.659 4.227 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.473 8.709 4.825 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.239 10.229 3.984 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.017 7.709 5.711 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.758 7.218 4.187 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.978 6.919 4.439 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.337 10.590 6.435 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.730 11.020 5.805 1.00 0.00 H new ATOM 0 HD13 ILE A 16 0.967 9.477 6.659 1.00 0.00 H new ATOM 247 N LEU A 17 -1.547 8.642 1.592 1.00 0.00 N ATOM 248 CA LEU A 17 -2.688 7.941 1.009 1.00 0.00 C ATOM 249 C LEU A 17 -2.338 7.398 -0.371 1.00 0.00 C ATOM 250 O LEU A 17 -2.683 6.267 -0.708 1.00 0.00 O ATOM 251 CB LEU A 17 -3.886 8.887 0.896 1.00 0.00 C ATOM 252 CG LEU A 17 -5.093 8.285 1.621 1.00 0.00 C ATOM 253 CD1 LEU A 17 -4.797 8.179 3.121 1.00 0.00 C ATOM 254 CD2 LEU A 17 -6.324 9.179 1.413 1.00 0.00 C ATOM 0 H LEU A 17 -1.677 9.647 1.707 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.945 7.107 1.662 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.637 9.856 1.328 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.128 9.058 -0.153 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.290 7.292 1.216 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.659 7.750 3.632 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.928 7.540 3.276 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.594 9.172 3.523 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -7.180 8.746 1.931 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -6.123 10.173 1.812 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -6.544 9.253 0.348 1.00 0.00 H new ATOM 266 N ILE A 18 -1.652 8.210 -1.165 1.00 0.00 N ATOM 267 CA ILE A 18 -1.260 7.796 -2.506 1.00 0.00 C ATOM 268 C ILE A 18 -0.312 6.603 -2.442 1.00 0.00 C ATOM 269 O ILE A 18 -0.393 5.690 -3.264 1.00 0.00 O ATOM 270 CB ILE A 18 -0.578 8.956 -3.232 1.00 0.00 C ATOM 271 CG1 ILE A 18 -1.608 10.051 -3.523 1.00 0.00 C ATOM 272 CG2 ILE A 18 0.023 8.450 -4.546 1.00 0.00 C ATOM 273 CD1 ILE A 18 -0.894 11.316 -4.009 1.00 0.00 C ATOM 0 H ILE A 18 -1.357 9.152 -0.907 1.00 0.00 H new ATOM 0 HA ILE A 18 -2.156 7.504 -3.053 1.00 0.00 H new ATOM 0 HB ILE A 18 0.215 9.365 -2.606 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -2.314 9.708 -4.279 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -2.184 10.270 -2.624 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.510 9.276 -5.065 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.756 7.671 -4.335 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.768 8.042 -5.175 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.630 12.093 -4.215 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -0.205 11.664 -3.239 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.338 11.093 -4.919 1.00 0.00 H new ATOM 285 N PHE A 19 0.585 6.618 -1.462 1.00 0.00 N ATOM 286 CA PHE A 19 1.544 5.528 -1.300 1.00 0.00 C ATOM 287 C PHE A 19 0.831 4.244 -0.894 1.00 0.00 C ATOM 288 O PHE A 19 1.089 3.174 -1.443 1.00 0.00 O ATOM 289 CB PHE A 19 2.581 5.902 -0.238 1.00 0.00 C ATOM 290 CG PHE A 19 3.933 6.068 -0.891 1.00 0.00 C ATOM 291 CD1 PHE A 19 4.599 4.951 -1.411 1.00 0.00 C ATOM 292 CD2 PHE A 19 4.520 7.335 -0.974 1.00 0.00 C ATOM 293 CE1 PHE A 19 5.852 5.103 -2.016 1.00 0.00 C ATOM 294 CE2 PHE A 19 5.774 7.487 -1.580 1.00 0.00 C ATOM 295 CZ PHE A 19 6.440 6.371 -2.101 1.00 0.00 C ATOM 0 H PHE A 19 0.669 7.365 -0.773 1.00 0.00 H new ATOM 0 HA PHE A 19 2.046 5.362 -2.253 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.290 6.827 0.260 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.628 5.128 0.528 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.146 3.973 -1.345 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.007 8.196 -0.571 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.366 4.242 -2.417 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.227 8.465 -1.645 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.407 6.488 -2.568 1.00 0.00 H new ATOM 305 N SER A 20 -0.071 4.356 0.075 1.00 0.00 N ATOM 306 CA SER A 20 -0.811 3.192 0.541 1.00 0.00 C ATOM 307 C SER A 20 -1.678 2.629 -0.576 1.00 0.00 C ATOM 308 O SER A 20 -1.852 1.416 -0.679 1.00 0.00 O ATOM 309 CB SER A 20 -1.685 3.573 1.739 1.00 0.00 C ATOM 310 OG SER A 20 -2.133 4.913 1.581 1.00 0.00 O ATOM 0 H SER A 20 -0.305 5.229 0.547 1.00 0.00 H new ATOM 0 HA SER A 20 -0.098 2.427 0.847 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.538 2.898 1.812 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.118 3.473 2.665 1.00 0.00 H new ATOM 0 HG SER A 20 -1.496 5.523 2.008 1.00 0.00 H new ATOM 316 N LEU A 21 -2.225 3.512 -1.408 1.00 0.00 N ATOM 317 CA LEU A 21 -3.065 3.081 -2.502 1.00 0.00 C ATOM 318 C LEU A 21 -2.264 2.238 -3.484 1.00 0.00 C ATOM 319 O LEU A 21 -2.743 1.221 -3.980 1.00 0.00 O ATOM 320 CB LEU A 21 -3.639 4.311 -3.218 1.00 0.00 C ATOM 321 CG LEU A 21 -4.455 3.874 -4.436 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.585 2.950 -3.989 1.00 0.00 C ATOM 323 CD2 LEU A 21 -5.045 5.102 -5.127 1.00 0.00 C ATOM 0 H LEU A 21 -2.098 4.522 -1.340 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.880 2.474 -2.108 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.268 4.880 -2.533 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.830 4.971 -3.530 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.806 3.344 -5.133 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.166 2.639 -4.857 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.165 2.071 -3.500 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.233 3.479 -3.290 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.626 4.788 -5.994 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.692 5.635 -4.431 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.239 5.760 -5.450 1.00 0.00 H new ATOM 335 N ILE A 22 -1.043 2.675 -3.767 1.00 0.00 N ATOM 336 CA ILE A 22 -0.191 1.955 -4.708 1.00 0.00 C ATOM 337 C ILE A 22 0.192 0.592 -4.149 1.00 0.00 C ATOM 338 O ILE A 22 0.375 -0.369 -4.898 1.00 0.00 O ATOM 339 CB ILE A 22 1.072 2.767 -5.004 1.00 0.00 C ATOM 340 CG1 ILE A 22 0.697 4.027 -5.793 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.044 1.920 -5.834 1.00 0.00 C ATOM 342 CD1 ILE A 22 1.899 4.974 -5.851 1.00 0.00 C ATOM 0 H ILE A 22 -0.624 3.513 -3.365 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.748 1.810 -5.633 1.00 0.00 H new ATOM 0 HB ILE A 22 1.547 3.051 -4.065 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.385 3.757 -6.802 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.149 4.526 -5.320 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.943 2.499 -6.044 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.312 1.023 -5.276 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.568 1.635 -6.772 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.630 5.869 -6.412 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.191 5.254 -4.839 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.733 4.474 -6.343 1.00 0.00 H new ATOM 354 N VAL A 23 0.304 0.518 -2.829 1.00 0.00 N ATOM 355 CA VAL A 23 0.663 -0.730 -2.169 1.00 0.00 C ATOM 356 C VAL A 23 -0.464 -1.750 -2.307 1.00 0.00 C ATOM 357 O VAL A 23 -0.241 -2.882 -2.732 1.00 0.00 O ATOM 358 CB VAL A 23 0.947 -0.476 -0.687 1.00 0.00 C ATOM 359 CG1 VAL A 23 1.060 -1.812 0.047 1.00 0.00 C ATOM 360 CG2 VAL A 23 2.266 0.291 -0.547 1.00 0.00 C ATOM 0 H VAL A 23 0.152 1.304 -2.197 1.00 0.00 H new ATOM 0 HA VAL A 23 1.559 -1.127 -2.646 1.00 0.00 H new ATOM 0 HB VAL A 23 0.134 0.109 -0.256 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.262 -1.631 1.103 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.125 -2.363 -0.054 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.873 -2.396 -0.383 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.471 0.473 0.508 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.076 -0.297 -0.978 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.191 1.243 -1.072 1.00 0.00 H new ATOM 370 N THR A 24 -1.673 -1.338 -1.946 1.00 0.00 N ATOM 371 CA THR A 24 -2.825 -2.226 -2.034 1.00 0.00 C ATOM 372 C THR A 24 -3.096 -2.605 -3.486 1.00 0.00 C ATOM 373 O THR A 24 -3.563 -3.707 -3.774 1.00 0.00 O ATOM 374 CB THR A 24 -4.059 -1.543 -1.440 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.773 -1.122 -0.114 1.00 0.00 O ATOM 376 CG2 THR A 24 -5.234 -2.523 -1.424 1.00 0.00 C ATOM 0 H THR A 24 -1.880 -0.404 -1.593 1.00 0.00 H new ATOM 0 HA THR A 24 -2.608 -3.132 -1.469 1.00 0.00 H new ATOM 0 HB THR A 24 -4.322 -0.678 -2.049 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.235 -0.303 -0.140 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.111 -2.033 -1.000 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.454 -2.844 -2.442 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.975 -3.391 -0.818 1.00 0.00 H new ATOM 384 N TYR A 25 -2.801 -1.684 -4.397 1.00 0.00 N ATOM 385 CA TYR A 25 -3.019 -1.932 -5.818 1.00 0.00 C ATOM 386 C TYR A 25 -2.099 -3.044 -6.311 1.00 0.00 C ATOM 387 O TYR A 25 -2.549 -3.999 -6.944 1.00 0.00 O ATOM 388 CB TYR A 25 -2.755 -0.655 -6.617 1.00 0.00 C ATOM 389 CG TYR A 25 -2.906 -0.942 -8.094 1.00 0.00 C ATOM 390 CD1 TYR A 25 -4.153 -1.321 -8.605 1.00 0.00 C ATOM 391 CD2 TYR A 25 -1.803 -0.832 -8.948 1.00 0.00 C ATOM 392 CE1 TYR A 25 -4.297 -1.587 -9.973 1.00 0.00 C ATOM 393 CE2 TYR A 25 -1.947 -1.098 -10.314 1.00 0.00 C ATOM 394 CZ TYR A 25 -3.193 -1.476 -10.827 1.00 0.00 C ATOM 395 OH TYR A 25 -3.335 -1.739 -12.173 1.00 0.00 O ATOM 0 H TYR A 25 -2.413 -0.766 -4.180 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.054 -2.241 -5.962 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.452 0.126 -6.315 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.751 -0.284 -6.409 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.003 -1.408 -7.945 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.841 -0.542 -8.553 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.259 -1.878 -10.369 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.096 -1.012 -10.973 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.474 -1.614 -12.623 1.00 0.00 H new ATOM 405 N CYS A 26 -0.810 -2.911 -6.017 1.00 0.00 N ATOM 406 CA CYS A 26 0.165 -3.911 -6.438 1.00 0.00 C ATOM 407 C CYS A 26 -0.199 -5.279 -5.874 1.00 0.00 C ATOM 408 O CYS A 26 0.051 -6.304 -6.504 1.00 0.00 O ATOM 409 CB CYS A 26 1.562 -3.514 -5.959 1.00 0.00 C ATOM 410 SG CYS A 26 2.087 -2.009 -6.815 1.00 0.00 S ATOM 0 H CYS A 26 -0.418 -2.128 -5.494 1.00 0.00 H new ATOM 0 HA CYS A 26 0.158 -3.964 -7.527 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.556 -3.349 -4.882 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.268 -4.321 -6.154 1.00 0.00 H new ATOM 0 HG CYS A 26 1.528 -0.976 -6.259 1.00 0.00 H new ATOM 416 N ILE A 27 -0.791 -5.286 -4.684 1.00 0.00 N ATOM 417 CA ILE A 27 -1.183 -6.538 -4.045 1.00 0.00 C ATOM 418 C ILE A 27 -2.379 -7.156 -4.761 1.00 0.00 C ATOM 419 O ILE A 27 -2.409 -8.361 -5.013 1.00 0.00 O ATOM 420 CB ILE A 27 -1.539 -6.285 -2.580 1.00 0.00 C ATOM 421 CG1 ILE A 27 -0.270 -5.934 -1.801 1.00 0.00 C ATOM 422 CG2 ILE A 27 -2.170 -7.544 -1.982 1.00 0.00 C ATOM 423 CD1 ILE A 27 -0.647 -5.384 -0.423 1.00 0.00 C ATOM 0 H ILE A 27 -1.009 -4.447 -4.146 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.344 -7.231 -4.102 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.247 -5.459 -2.517 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.357 -6.819 -1.691 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.314 -5.196 -2.351 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.424 -7.363 -0.937 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.074 -7.796 -2.536 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.463 -8.371 -2.046 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.259 -5.135 0.130 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.257 -4.488 -0.543 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.212 -6.137 0.127 1.00 0.00 H new