USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 137 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 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -83:sc= 0.685 USER MOD ----------------------------------------------------------------- ATOM 118 N GLY A 8 51.880 36.831 -4.913 1.00 0.00 N ATOM 119 CA GLY A 8 50.854 35.862 -4.458 1.00 0.00 C ATOM 120 C GLY A 8 49.722 36.476 -3.621 1.00 0.00 C ATOM 121 O GLY A 8 48.609 36.630 -4.134 1.00 0.00 O ATOM 0 HA2 GLY A 8 50.420 35.376 -5.331 1.00 0.00 H new ATOM 0 HA3 GLY A 8 51.342 35.085 -3.870 1.00 0.00 H new ATOM 125 N SER A 9 50.031 36.809 -2.351 1.00 0.00 N ATOM 126 CA SER A 9 49.075 37.393 -1.363 1.00 0.00 C ATOM 127 C SER A 9 48.125 38.566 -1.734 1.00 0.00 C ATOM 128 O SER A 9 47.052 38.614 -1.123 1.00 0.00 O ATOM 129 CB SER A 9 49.869 37.768 -0.102 1.00 0.00 C ATOM 130 OG SER A 9 50.758 38.840 -0.386 1.00 0.00 O ATOM 0 H SER A 9 50.967 36.681 -1.967 1.00 0.00 H new ATOM 0 HA SER A 9 48.350 36.586 -1.257 1.00 0.00 H new ATOM 0 HB2 SER A 9 49.185 38.055 0.696 1.00 0.00 H new ATOM 0 HB3 SER A 9 50.430 36.904 0.254 1.00 0.00 H new ATOM 0 HG SER A 9 51.258 39.073 0.424 1.00 0.00 H new ATOM 136 N HIS A 10 48.473 39.479 -2.679 1.00 0.00 N ATOM 137 CA HIS A 10 47.608 40.644 -3.081 1.00 0.00 C ATOM 138 C HIS A 10 46.082 40.366 -3.338 1.00 0.00 C ATOM 139 O HIS A 10 45.249 41.072 -2.754 1.00 0.00 O ATOM 140 CB HIS A 10 48.299 41.466 -4.207 1.00 0.00 C ATOM 141 CG HIS A 10 48.335 40.858 -5.613 1.00 0.00 C ATOM 142 ND1 HIS A 10 49.125 39.786 -5.993 1.00 0.00 N ATOM 143 CD2 HIS A 10 47.557 41.297 -6.700 1.00 0.00 C ATOM 144 CE1 HIS A 10 48.750 39.670 -7.306 1.00 0.00 C ATOM 145 NE2 HIS A 10 47.818 40.531 -7.821 1.00 0.00 N ATOM 0 H HIS A 10 49.356 39.437 -3.188 1.00 0.00 H new ATOM 0 HA HIS A 10 47.538 41.256 -2.182 1.00 0.00 H new ATOM 0 HB2 HIS A 10 47.799 42.432 -4.272 1.00 0.00 H new ATOM 0 HB3 HIS A 10 49.326 41.659 -3.899 1.00 0.00 H new ATOM 0 HD2 HIS A 10 46.855 42.117 -6.664 1.00 0.00 H new ATOM 0 HE1 HIS A 10 49.187 38.905 -7.930 1.00 0.00 H new ATOM 0 HE2 HIS A 10 47.428 40.590 -8.762 1.00 0.00 H new ATOM 154 N LEU A 11 45.747 39.315 -4.139 1.00 0.00 N ATOM 155 CA LEU A 11 44.348 38.900 -4.459 1.00 0.00 C ATOM 156 C LEU A 11 43.611 38.420 -3.161 1.00 0.00 C ATOM 157 O LEU A 11 42.854 39.232 -2.633 1.00 0.00 O ATOM 158 CB LEU A 11 44.402 37.920 -5.713 1.00 0.00 C ATOM 159 CG LEU A 11 43.243 36.895 -6.019 1.00 0.00 C ATOM 160 CD1 LEU A 11 41.917 37.560 -6.475 1.00 0.00 C ATOM 161 CD2 LEU A 11 43.669 35.827 -7.058 1.00 0.00 C ATOM 0 H LEU A 11 46.448 38.725 -4.586 1.00 0.00 H new ATOM 0 HA LEU A 11 43.710 39.722 -4.784 1.00 0.00 H new ATOM 0 HB2 LEU A 11 44.510 38.547 -6.598 1.00 0.00 H new ATOM 0 HB3 LEU A 11 45.320 37.339 -5.620 1.00 0.00 H new ATOM 0 HG LEU A 11 43.050 36.411 -5.062 1.00 0.00 H new ATOM 0 HD11 LEU A 11 41.170 36.789 -6.666 1.00 0.00 H new ATOM 0 HD12 LEU A 11 41.557 38.228 -5.693 1.00 0.00 H new ATOM 0 HD13 LEU A 11 42.091 38.130 -7.387 1.00 0.00 H new ATOM 0 HD21 LEU A 11 42.840 35.143 -7.238 1.00 0.00 H new ATOM 0 HD22 LEU A 11 43.944 36.317 -7.992 1.00 0.00 H new ATOM 0 HD23 LEU A 11 44.524 35.269 -6.676 1.00 0.00 H new ATOM 173 N VAL A 12 43.938 37.230 -2.603 1.00 0.00 N ATOM 174 CA VAL A 12 43.330 36.648 -1.353 1.00 0.00 C ATOM 175 C VAL A 12 43.301 37.570 -0.094 1.00 0.00 C ATOM 176 O VAL A 12 42.466 37.310 0.777 1.00 0.00 O ATOM 177 CB VAL A 12 43.832 35.151 -1.195 1.00 0.00 C ATOM 178 CG1 VAL A 12 45.282 34.946 -0.681 1.00 0.00 C ATOM 179 CG2 VAL A 12 42.847 34.236 -0.430 1.00 0.00 C ATOM 0 H VAL A 12 44.649 36.622 -3.010 1.00 0.00 H new ATOM 0 HA VAL A 12 42.248 36.596 -1.471 1.00 0.00 H new ATOM 0 HB VAL A 12 43.859 34.835 -2.238 1.00 0.00 H new ATOM 0 HG11 VAL A 12 45.499 33.880 -0.619 1.00 0.00 H new ATOM 0 HG12 VAL A 12 45.982 35.419 -1.369 1.00 0.00 H new ATOM 0 HG13 VAL A 12 45.385 35.395 0.307 1.00 0.00 H new ATOM 0 HG21 VAL A 12 43.261 33.230 -0.364 1.00 0.00 H new ATOM 0 HG22 VAL A 12 42.689 34.630 0.574 1.00 0.00 H new ATOM 0 HG23 VAL A 12 41.895 34.202 -0.960 1.00 0.00 H new ATOM 189 N GLU A 13 44.228 38.551 0.049 1.00 0.00 N ATOM 190 CA GLU A 13 44.176 39.549 1.158 1.00 0.00 C ATOM 191 C GLU A 13 43.032 40.568 0.798 1.00 0.00 C ATOM 192 O GLU A 13 42.011 40.437 1.457 1.00 0.00 O ATOM 193 CB GLU A 13 45.521 40.241 1.522 1.00 0.00 C ATOM 194 CG GLU A 13 46.616 39.365 2.161 1.00 0.00 C ATOM 195 CD GLU A 13 47.872 40.170 2.460 1.00 0.00 C ATOM 196 OE1 GLU A 13 48.790 40.318 1.655 1.00 0.00 O ATOM 197 OE2 GLU A 13 47.849 40.703 3.722 1.00 0.00 O ATOM 0 H GLU A 13 45.018 38.675 -0.584 1.00 0.00 H new ATOM 0 HA GLU A 13 43.959 39.017 2.084 1.00 0.00 H new ATOM 0 HB2 GLU A 13 45.930 40.683 0.613 1.00 0.00 H new ATOM 0 HB3 GLU A 13 45.304 41.062 2.206 1.00 0.00 H new ATOM 0 HG2 GLU A 13 46.238 38.923 3.083 1.00 0.00 H new ATOM 0 HG3 GLU A 13 46.862 38.541 1.490 1.00 0.00 H new ATOM 205 N ALA A 14 43.037 41.336 -0.329 1.00 0.00 N ATOM 206 CA ALA A 14 41.984 42.345 -0.702 1.00 0.00 C ATOM 207 C ALA A 14 40.463 42.135 -0.408 1.00 0.00 C ATOM 208 O ALA A 14 39.807 43.125 -0.066 1.00 0.00 O ATOM 209 CB ALA A 14 42.127 42.411 -2.247 1.00 0.00 C ATOM 0 H ALA A 14 43.784 41.275 -1.021 1.00 0.00 H new ATOM 0 HA ALA A 14 42.189 43.208 -0.069 1.00 0.00 H new ATOM 0 HB1 ALA A 14 41.405 43.122 -2.649 1.00 0.00 H new ATOM 0 HB2 ALA A 14 43.136 42.733 -2.506 1.00 0.00 H new ATOM 0 HB3 ALA A 14 41.941 41.425 -2.672 1.00 0.00 H new ATOM 215 N LEU A 15 39.929 40.907 -0.529 1.00 0.00 N ATOM 216 CA LEU A 15 38.487 40.572 -0.294 1.00 0.00 C ATOM 217 C LEU A 15 37.962 40.514 1.144 1.00 0.00 C ATOM 218 O LEU A 15 36.793 40.829 1.399 1.00 0.00 O ATOM 219 CB LEU A 15 38.088 39.262 -1.099 1.00 0.00 C ATOM 220 CG LEU A 15 38.944 37.942 -1.210 1.00 0.00 C ATOM 221 CD1 LEU A 15 40.041 38.105 -2.285 1.00 0.00 C ATOM 222 CD2 LEU A 15 39.534 37.440 0.138 1.00 0.00 C ATOM 0 H LEU A 15 40.486 40.095 -0.797 1.00 0.00 H new ATOM 0 HA LEU A 15 37.977 41.457 -0.675 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.123 38.953 -0.698 1.00 0.00 H new ATOM 0 HB3 LEU A 15 37.917 39.588 -2.125 1.00 0.00 H new ATOM 0 HG LEU A 15 38.252 37.158 -1.516 1.00 0.00 H new ATOM 0 HD11 LEU A 15 40.625 37.187 -2.351 1.00 0.00 H new ATOM 0 HD12 LEU A 15 39.577 38.311 -3.250 1.00 0.00 H new ATOM 0 HD13 LEU A 15 40.696 38.933 -2.013 1.00 0.00 H new ATOM 0 HD21 LEU A 15 40.107 36.529 -0.033 1.00 0.00 H new ATOM 0 HD22 LEU A 15 40.187 38.206 0.557 1.00 0.00 H new ATOM 0 HD23 LEU A 15 38.723 37.233 0.836 1.00 0.00 H new ATOM 234 N TYR A 16 38.850 40.133 2.046 1.00 0.00 N ATOM 235 CA TYR A 16 38.662 40.067 3.513 1.00 0.00 C ATOM 236 C TYR A 16 37.843 41.196 4.276 1.00 0.00 C ATOM 237 O TYR A 16 37.227 40.924 5.310 1.00 0.00 O ATOM 238 CB TYR A 16 40.190 40.046 3.877 1.00 0.00 C ATOM 239 CG TYR A 16 41.052 41.383 3.946 1.00 0.00 C ATOM 240 CD1 TYR A 16 40.939 42.457 3.048 1.00 0.00 C ATOM 241 CD2 TYR A 16 42.092 41.417 4.855 1.00 0.00 C ATOM 242 CE1 TYR A 16 41.800 43.534 3.119 1.00 0.00 C ATOM 243 CE2 TYR A 16 42.954 42.493 4.926 1.00 0.00 C ATOM 244 CZ TYR A 16 42.805 43.555 4.061 1.00 0.00 C ATOM 245 OH TYR A 16 43.665 44.619 4.125 1.00 0.00 O ATOM 0 H TYR A 16 39.787 39.839 1.771 1.00 0.00 H new ATOM 0 HA TYR A 16 38.015 39.246 3.822 1.00 0.00 H new ATOM 0 HB2 TYR A 16 40.276 39.564 4.851 1.00 0.00 H new ATOM 0 HB3 TYR A 16 40.678 39.393 3.154 1.00 0.00 H new ATOM 0 HD1 TYR A 16 40.168 42.440 2.292 1.00 0.00 H new ATOM 0 HD2 TYR A 16 42.234 40.582 5.526 1.00 0.00 H new ATOM 0 HE1 TYR A 16 41.685 44.362 2.435 1.00 0.00 H new ATOM 0 HE2 TYR A 16 43.746 42.502 5.660 1.00 0.00 H new ATOM 0 HH TYR A 16 44.312 44.473 4.846 1.00 0.00 H new ATOM 255 N LEU A 17 37.889 42.425 3.723 1.00 0.00 N ATOM 256 CA LEU A 17 37.273 43.671 4.215 1.00 0.00 C ATOM 257 C LEU A 17 35.756 43.793 3.873 1.00 0.00 C ATOM 258 O LEU A 17 34.973 44.004 4.805 1.00 0.00 O ATOM 259 CB LEU A 17 38.243 44.826 3.700 1.00 0.00 C ATOM 260 CG LEU A 17 38.772 45.886 4.734 1.00 0.00 C ATOM 261 CD1 LEU A 17 39.838 45.327 5.726 1.00 0.00 C ATOM 262 CD2 LEU A 17 39.353 47.131 4.018 1.00 0.00 C ATOM 0 H LEU A 17 38.398 42.583 2.853 1.00 0.00 H new ATOM 0 HA LEU A 17 37.206 43.723 5.302 1.00 0.00 H new ATOM 0 HB2 LEU A 17 39.110 44.350 3.242 1.00 0.00 H new ATOM 0 HB3 LEU A 17 37.722 45.367 2.910 1.00 0.00 H new ATOM 0 HG LEU A 17 37.896 46.164 5.321 1.00 0.00 H new ATOM 0 HD11 LEU A 17 40.153 46.119 6.406 1.00 0.00 H new ATOM 0 HD12 LEU A 17 39.407 44.506 6.299 1.00 0.00 H new ATOM 0 HD13 LEU A 17 40.701 44.965 5.167 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.710 47.844 4.761 1.00 0.00 H new ATOM 0 HD22 LEU A 17 40.182 46.829 3.378 1.00 0.00 H new ATOM 0 HD23 LEU A 17 38.577 47.597 3.411 1.00 0.00 H new ATOM 274 N VAL A 18 35.349 43.664 2.580 1.00 0.00 N ATOM 275 CA VAL A 18 33.917 43.737 2.115 1.00 0.00 C ATOM 276 C VAL A 18 33.234 42.335 2.389 1.00 0.00 C ATOM 277 O VAL A 18 32.225 42.335 3.102 1.00 0.00 O ATOM 278 CB VAL A 18 33.775 44.342 0.648 1.00 0.00 C ATOM 279 CG1 VAL A 18 32.322 44.375 0.077 1.00 0.00 C ATOM 280 CG2 VAL A 18 34.369 45.776 0.461 1.00 0.00 C ATOM 0 H VAL A 18 36.006 43.504 1.816 1.00 0.00 H new ATOM 0 HA VAL A 18 33.351 44.467 2.694 1.00 0.00 H new ATOM 0 HB VAL A 18 34.370 43.622 0.086 1.00 0.00 H new ATOM 0 HG11 VAL A 18 32.334 44.804 -0.925 1.00 0.00 H new ATOM 0 HG12 VAL A 18 31.925 43.361 0.032 1.00 0.00 H new ATOM 0 HG13 VAL A 18 31.690 44.983 0.724 1.00 0.00 H new ATOM 0 HG21 VAL A 18 34.223 46.099 -0.570 1.00 0.00 H new ATOM 0 HG22 VAL A 18 33.864 46.470 1.133 1.00 0.00 H new ATOM 0 HG23 VAL A 18 35.435 45.761 0.689 1.00 0.00 H new ATOM 290 N SER A 19 33.753 41.202 1.838 1.00 0.00 N ATOM 291 CA SER A 19 33.176 39.841 2.035 1.00 0.00 C ATOM 292 C SER A 19 33.202 39.250 3.484 1.00 0.00 C ATOM 293 O SER A 19 32.176 38.675 3.864 1.00 0.00 O ATOM 294 CB SER A 19 33.815 38.889 1.005 1.00 0.00 C ATOM 295 OG SER A 19 33.167 37.623 1.033 1.00 0.00 O ATOM 0 H SER A 19 34.583 41.207 1.245 1.00 0.00 H new ATOM 0 HA SER A 19 32.104 39.949 1.871 1.00 0.00 H new ATOM 0 HB2 SER A 19 33.742 39.320 0.007 1.00 0.00 H new ATOM 0 HB3 SER A 19 34.876 38.767 1.222 1.00 0.00 H new ATOM 0 HG SER A 19 33.546 37.078 1.754 1.00 0.00 H new ATOM 301 N GLY A 20 34.312 39.379 4.257 1.00 0.00 N ATOM 302 CA GLY A 20 34.415 38.852 5.637 1.00 0.00 C ATOM 303 C GLY A 20 34.995 37.429 5.629 1.00 0.00 C ATOM 304 O GLY A 20 34.450 36.556 4.944 1.00 0.00 O ATOM 0 H GLY A 20 35.158 39.851 3.938 1.00 0.00 H new ATOM 0 HA2 GLY A 20 35.049 39.506 6.236 1.00 0.00 H new ATOM 0 HA3 GLY A 20 33.431 38.847 6.105 1.00 0.00 H new ATOM 308 N GLU A 21 36.058 37.203 6.435 1.00 0.00 N ATOM 309 CA GLU A 21 36.781 35.885 6.569 1.00 0.00 C ATOM 310 C GLU A 21 35.932 34.566 6.582 1.00 0.00 C ATOM 311 O GLU A 21 36.400 33.583 5.998 1.00 0.00 O ATOM 312 CB GLU A 21 37.768 35.909 7.786 1.00 0.00 C ATOM 313 CG GLU A 21 39.049 36.780 7.706 1.00 0.00 C ATOM 314 CD GLU A 21 40.155 36.212 6.816 1.00 0.00 C ATOM 315 OE1 GLU A 21 40.331 36.559 5.649 1.00 0.00 O ATOM 316 OE2 GLU A 21 40.914 35.281 7.474 1.00 0.00 O ATOM 0 H GLU A 21 36.456 37.933 7.026 1.00 0.00 H new ATOM 0 HA GLU A 21 37.313 35.820 5.620 1.00 0.00 H new ATOM 0 HB2 GLU A 21 37.204 36.236 8.659 1.00 0.00 H new ATOM 0 HB3 GLU A 21 38.081 34.882 7.974 1.00 0.00 H new ATOM 0 HG2 GLU A 21 38.777 37.769 7.337 1.00 0.00 H new ATOM 0 HG3 GLU A 21 39.445 36.913 8.713 1.00 0.00 H new ATOM 324 N ARG A 22 34.736 34.557 7.221 1.00 0.00 N ATOM 325 CA ARG A 22 33.824 33.367 7.276 1.00 0.00 C ATOM 326 C ARG A 22 33.087 33.069 5.922 1.00 0.00 C ATOM 327 O ARG A 22 32.966 31.879 5.611 1.00 0.00 O ATOM 328 CB ARG A 22 32.805 33.470 8.457 1.00 0.00 C ATOM 329 CG ARG A 22 33.362 33.268 9.891 1.00 0.00 C ATOM 330 CD ARG A 22 32.313 33.420 11.002 1.00 0.00 C ATOM 331 NE ARG A 22 32.940 33.202 12.335 1.00 0.00 N ATOM 332 CZ ARG A 22 33.289 34.157 13.237 1.00 0.00 C ATOM 333 NH1 ARG A 22 33.131 35.480 13.087 1.00 0.00 N ATOM 334 NH2 ARG A 22 33.834 33.744 14.366 1.00 0.00 N ATOM 0 H ARG A 22 34.369 35.370 7.715 1.00 0.00 H new ATOM 0 HA ARG A 22 34.478 32.514 7.459 1.00 0.00 H new ATOM 0 HB2 ARG A 22 32.334 34.452 8.412 1.00 0.00 H new ATOM 0 HB3 ARG A 22 32.020 32.732 8.292 1.00 0.00 H new ATOM 0 HG2 ARG A 22 33.806 32.275 9.960 1.00 0.00 H new ATOM 0 HG3 ARG A 22 34.163 33.987 10.062 1.00 0.00 H new ATOM 0 HD2 ARG A 22 31.869 34.415 10.959 1.00 0.00 H new ATOM 0 HD3 ARG A 22 31.506 32.704 10.850 1.00 0.00 H new ATOM 0 HE ARG A 22 33.127 32.235 12.599 1.00 0.00 H new ATOM 0 HH11 ARG A 22 32.714 35.850 12.233 1.00 0.00 H new ATOM 0 HH12 ARG A 22 33.427 36.116 13.827 1.00 0.00 H new ATOM 0 HH21 ARG A 22 33.976 32.747 14.529 1.00 0.00 H new ATOM 0 HH22 ARG A 22 34.113 34.422 15.075 1.00 0.00 H new ATOM 348 N GLY A 23 32.599 34.088 5.163 1.00 0.00 N ATOM 349 CA GLY A 23 31.900 33.886 3.876 1.00 0.00 C ATOM 350 C GLY A 23 32.869 34.150 2.723 1.00 0.00 C ATOM 351 O GLY A 23 32.982 35.303 2.292 1.00 0.00 O ATOM 0 H GLY A 23 32.682 35.069 5.431 1.00 0.00 H new ATOM 0 HA2 GLY A 23 31.514 32.868 3.815 1.00 0.00 H new ATOM 0 HA3 GLY A 23 31.043 34.556 3.806 1.00 0.00 H new ATOM 355 N PHE A 24 33.546 33.082 2.253 1.00 0.00 N ATOM 356 CA PHE A 24 34.531 33.153 1.144 1.00 0.00 C ATOM 357 C PHE A 24 33.769 32.798 -0.164 1.00 0.00 C ATOM 358 O PHE A 24 33.511 31.619 -0.444 1.00 0.00 O ATOM 359 CB PHE A 24 35.724 32.215 1.477 1.00 0.00 C ATOM 360 CG PHE A 24 36.937 32.347 0.529 1.00 0.00 C ATOM 361 CD1 PHE A 24 37.954 33.259 0.796 1.00 0.00 C ATOM 362 CD2 PHE A 24 37.033 31.547 -0.606 1.00 0.00 C ATOM 363 CE1 PHE A 24 39.036 33.368 -0.054 1.00 0.00 C ATOM 364 CE2 PHE A 24 38.119 31.662 -1.451 1.00 0.00 C ATOM 365 CZ PHE A 24 39.120 32.571 -1.177 1.00 0.00 C ATOM 0 H PHE A 24 33.428 32.142 2.630 1.00 0.00 H new ATOM 0 HA PHE A 24 34.965 34.144 1.009 1.00 0.00 H new ATOM 0 HB2 PHE A 24 36.054 32.418 2.496 1.00 0.00 H new ATOM 0 HB3 PHE A 24 35.374 31.183 1.454 1.00 0.00 H new ATOM 0 HD1 PHE A 24 37.896 33.885 1.674 1.00 0.00 H new ATOM 0 HD2 PHE A 24 36.254 30.832 -0.827 1.00 0.00 H new ATOM 0 HE1 PHE A 24 39.820 34.080 0.161 1.00 0.00 H new ATOM 0 HE2 PHE A 24 38.185 31.038 -2.330 1.00 0.00 H new ATOM 0 HZ PHE A 24 39.968 32.659 -1.840 1.00 0.00 H new ATOM 375 N PHE A 25 33.386 33.852 -0.917 1.00 0.00 N ATOM 376 CA PHE A 25 32.648 33.737 -2.206 1.00 0.00 C ATOM 377 C PHE A 25 33.202 34.861 -3.117 1.00 0.00 C ATOM 378 O PHE A 25 33.108 36.045 -2.763 1.00 0.00 O ATOM 379 CB PHE A 25 31.112 33.886 -2.028 1.00 0.00 C ATOM 380 CG PHE A 25 30.418 32.693 -1.332 1.00 0.00 C ATOM 381 CD1 PHE A 25 29.939 31.616 -2.072 1.00 0.00 C ATOM 382 CD2 PHE A 25 30.259 32.683 0.050 1.00 0.00 C ATOM 383 CE1 PHE A 25 29.318 30.556 -1.441 1.00 0.00 C ATOM 384 CE2 PHE A 25 29.636 31.620 0.674 1.00 0.00 C ATOM 385 CZ PHE A 25 29.166 30.558 -0.070 1.00 0.00 C ATOM 0 H PHE A 25 33.579 34.817 -0.650 1.00 0.00 H new ATOM 0 HA PHE A 25 32.798 32.747 -2.638 1.00 0.00 H new ATOM 0 HB2 PHE A 25 30.914 34.789 -1.451 1.00 0.00 H new ATOM 0 HB3 PHE A 25 30.659 34.029 -3.009 1.00 0.00 H new ATOM 0 HD1 PHE A 25 30.054 31.609 -3.146 1.00 0.00 H new ATOM 0 HD2 PHE A 25 30.625 33.511 0.638 1.00 0.00 H new ATOM 0 HE1 PHE A 25 28.950 29.723 -2.022 1.00 0.00 H new ATOM 0 HE2 PHE A 25 29.517 31.620 1.747 1.00 0.00 H new ATOM 0 HZ PHE A 25 28.679 29.728 0.421 1.00 0.00 H new