USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 205 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 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N LEU A 4 -12.095 15.594 -4.316 1.00 0.00 N ATOM 55 CA LEU A 4 -10.750 15.033 -4.323 1.00 0.00 C ATOM 56 C LEU A 4 -10.601 13.872 -3.342 1.00 0.00 C ATOM 57 O LEU A 4 -9.779 12.980 -3.553 1.00 0.00 O ATOM 58 CB LEU A 4 -9.715 16.117 -4.019 1.00 0.00 C ATOM 59 CG LEU A 4 -9.608 17.223 -5.070 1.00 0.00 C ATOM 60 CD1 LEU A 4 -9.357 16.629 -6.447 1.00 0.00 C ATOM 61 CD2 LEU A 4 -10.869 18.074 -5.077 1.00 0.00 C ATOM 0 HA LEU A 4 -10.574 14.638 -5.324 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -9.959 16.572 -3.059 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -8.739 15.645 -3.910 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.763 17.862 -4.813 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -9.284 17.431 -7.181 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.426 16.062 -6.435 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -10.181 15.967 -6.713 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -10.776 18.856 -5.831 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -11.730 17.447 -5.309 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -11.006 18.530 -4.096 1.00 0.00 H new ATOM 73 N MET A 5 -11.382 13.886 -2.266 1.00 0.00 N ATOM 74 CA MET A 5 -11.311 12.829 -1.256 1.00 0.00 C ATOM 75 C MET A 5 -11.301 11.443 -1.895 1.00 0.00 C ATOM 76 O MET A 5 -10.443 10.615 -1.589 1.00 0.00 O ATOM 77 CB MET A 5 -12.483 12.937 -0.283 1.00 0.00 C ATOM 78 CG MET A 5 -12.343 14.073 0.718 1.00 0.00 C ATOM 79 SD MET A 5 -13.018 15.629 0.107 1.00 0.00 S ATOM 80 CE MET A 5 -11.825 16.795 0.759 1.00 0.00 C ATOM 0 H MET A 5 -12.069 14.613 -2.069 1.00 0.00 H new ATOM 0 HA MET A 5 -10.376 12.962 -0.711 1.00 0.00 H new ATOM 0 HB2 MET A 5 -13.403 13.076 -0.850 1.00 0.00 H new ATOM 0 HB3 MET A 5 -12.582 11.997 0.259 1.00 0.00 H new ATOM 0 HG2 MET A 5 -12.850 13.800 1.643 1.00 0.00 H new ATOM 0 HG3 MET A 5 -11.289 14.210 0.961 1.00 0.00 H new ATOM 0 HE1 MET A 5 -12.106 17.806 0.465 1.00 0.00 H new ATOM 0 HE2 MET A 5 -11.805 16.726 1.847 1.00 0.00 H new ATOM 0 HE3 MET A 5 -10.836 16.564 0.363 1.00 0.00 H new ATOM 90 N SER A 6 -12.256 11.199 -2.782 1.00 0.00 N ATOM 91 CA SER A 6 -12.353 9.915 -3.463 1.00 0.00 C ATOM 92 C SER A 6 -11.158 9.697 -4.386 1.00 0.00 C ATOM 93 O SER A 6 -10.847 8.566 -4.759 1.00 0.00 O ATOM 94 CB SER A 6 -13.655 9.836 -4.260 1.00 0.00 C ATOM 95 OG SER A 6 -13.992 8.493 -4.559 1.00 0.00 O ATOM 0 H SER A 6 -12.974 11.873 -3.047 1.00 0.00 H new ATOM 0 HA SER A 6 -12.351 9.128 -2.708 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.462 10.298 -3.691 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.553 10.403 -5.185 1.00 0.00 H new ATOM 0 HG SER A 6 -14.829 8.471 -5.068 1.00 0.00 H new ATOM 101 N LEU A 7 -10.487 10.788 -4.744 1.00 0.00 N ATOM 102 CA LEU A 7 -9.320 10.717 -5.615 1.00 0.00 C ATOM 103 C LEU A 7 -8.042 10.540 -4.799 1.00 0.00 C ATOM 104 O LEU A 7 -6.992 10.199 -5.343 1.00 0.00 O ATOM 105 CB LEU A 7 -9.221 11.980 -6.473 1.00 0.00 C ATOM 106 CG LEU A 7 -8.170 11.928 -7.583 1.00 0.00 C ATOM 107 CD1 LEU A 7 -8.703 11.169 -8.788 1.00 0.00 C ATOM 108 CD2 LEU A 7 -7.746 13.334 -7.980 1.00 0.00 C ATOM 0 H LEU A 7 -10.732 11.732 -4.444 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.436 9.851 -6.267 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -10.195 12.172 -6.924 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.999 12.826 -5.823 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.295 11.399 -7.205 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.941 11.142 -9.567 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -8.957 10.151 -8.494 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.594 11.669 -9.168 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.998 13.279 -8.771 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.613 13.888 -8.339 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -7.323 13.844 -7.115 1.00 0.00 H new ATOM 120 N VAL A 8 -8.137 10.774 -3.492 1.00 0.00 N ATOM 121 CA VAL A 8 -6.989 10.638 -2.606 1.00 0.00 C ATOM 122 C VAL A 8 -6.966 9.261 -1.950 1.00 0.00 C ATOM 123 O VAL A 8 -6.033 8.483 -2.150 1.00 0.00 O ATOM 124 CB VAL A 8 -7.000 11.716 -1.504 1.00 0.00 C ATOM 125 CG1 VAL A 8 -5.715 11.667 -0.690 1.00 0.00 C ATOM 126 CG2 VAL A 8 -7.206 13.099 -2.106 1.00 0.00 C ATOM 0 H VAL A 8 -8.998 11.059 -3.025 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.097 10.764 -3.219 1.00 0.00 H new ATOM 0 HB VAL A 8 -7.834 11.510 -0.834 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.744 12.436 0.082 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -5.617 10.687 -0.223 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.862 11.843 -1.346 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.211 13.845 -1.311 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.397 13.317 -2.803 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -8.158 13.127 -2.635 1.00 0.00 H new ATOM 136 N ILE A 9 -7.998 8.969 -1.165 1.00 0.00 N ATOM 137 CA ILE A 9 -8.102 7.691 -0.473 1.00 0.00 C ATOM 138 C ILE A 9 -8.109 6.515 -1.452 1.00 0.00 C ATOM 139 O ILE A 9 -7.811 5.382 -1.075 1.00 0.00 O ATOM 140 CB ILE A 9 -9.374 7.638 0.403 1.00 0.00 C ATOM 141 CG1 ILE A 9 -9.233 6.557 1.474 1.00 0.00 C ATOM 142 CG2 ILE A 9 -10.615 7.396 -0.447 1.00 0.00 C ATOM 143 CD1 ILE A 9 -8.192 6.888 2.519 1.00 0.00 C ATOM 0 H ILE A 9 -8.777 9.604 -0.992 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.222 7.605 0.164 1.00 0.00 H new ATOM 0 HB ILE A 9 -9.491 8.604 0.895 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -10.196 6.411 1.963 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -8.972 5.613 0.996 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -11.495 7.363 0.195 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -10.724 8.204 -1.171 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -10.515 6.447 -0.975 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -8.141 6.081 3.250 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.220 7.006 2.040 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.463 7.816 3.022 1.00 0.00 H new ATOM 155 N ALA A 10 -8.458 6.790 -2.706 1.00 0.00 N ATOM 156 CA ALA A 10 -8.512 5.751 -3.730 1.00 0.00 C ATOM 157 C ALA A 10 -7.116 5.245 -4.096 1.00 0.00 C ATOM 158 O ALA A 10 -6.804 4.071 -3.896 1.00 0.00 O ATOM 159 CB ALA A 10 -9.229 6.269 -4.968 1.00 0.00 C ATOM 0 H ALA A 10 -8.707 7.722 -3.037 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.070 4.909 -3.320 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.262 5.485 -5.724 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -10.245 6.562 -4.704 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.694 7.132 -5.364 1.00 0.00 H new ATOM 165 N PRO A 11 -6.257 6.121 -4.646 1.00 0.00 N ATOM 166 CA PRO A 11 -4.894 5.747 -5.045 1.00 0.00 C ATOM 167 C PRO A 11 -4.041 5.300 -3.863 1.00 0.00 C ATOM 168 O PRO A 11 -3.342 4.289 -3.937 1.00 0.00 O ATOM 169 CB PRO A 11 -4.328 7.034 -5.658 1.00 0.00 C ATOM 170 CG PRO A 11 -5.172 8.128 -5.105 1.00 0.00 C ATOM 171 CD PRO A 11 -6.541 7.539 -4.927 1.00 0.00 C ATOM 0 HA PRO A 11 -4.894 4.899 -5.730 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -3.280 7.171 -5.391 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.379 7.008 -6.747 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.774 8.487 -4.156 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -5.199 8.982 -5.782 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.081 8.013 -4.107 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.152 7.659 -5.822 1.00 0.00 H new ATOM 179 N ILE A 12 -4.101 6.058 -2.773 1.00 0.00 N ATOM 180 CA ILE A 12 -3.333 5.739 -1.574 1.00 0.00 C ATOM 181 C ILE A 12 -3.630 4.329 -1.078 1.00 0.00 C ATOM 182 O ILE A 12 -2.825 3.728 -0.367 1.00 0.00 O ATOM 183 CB ILE A 12 -3.624 6.741 -0.441 1.00 0.00 C ATOM 184 CG1 ILE A 12 -5.124 6.825 -0.183 1.00 0.00 C ATOM 185 CG2 ILE A 12 -3.062 8.112 -0.787 1.00 0.00 C ATOM 186 CD1 ILE A 12 -5.609 5.896 0.912 1.00 0.00 C ATOM 0 H ILE A 12 -4.674 6.898 -2.695 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.281 5.804 -1.851 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.136 6.391 0.469 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.381 7.850 0.083 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -5.656 6.593 -1.106 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -3.276 8.808 0.024 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.984 8.038 -0.927 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -3.523 8.473 -1.706 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -6.685 6.013 1.038 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.385 4.865 0.640 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -5.106 6.142 1.847 1.00 0.00 H new ATOM 198 N PHE A 13 -4.790 3.808 -1.455 1.00 0.00 N ATOM 199 CA PHE A 13 -5.193 2.468 -1.047 1.00 0.00 C ATOM 200 C PHE A 13 -4.251 1.416 -1.623 1.00 0.00 C ATOM 201 O PHE A 13 -3.500 0.774 -0.889 1.00 0.00 O ATOM 202 CB PHE A 13 -6.629 2.186 -1.496 1.00 0.00 C ATOM 203 CG PHE A 13 -7.436 1.426 -0.483 1.00 0.00 C ATOM 204 CD1 PHE A 13 -7.816 2.023 0.708 1.00 0.00 C ATOM 205 CD2 PHE A 13 -7.814 0.114 -0.722 1.00 0.00 C ATOM 206 CE1 PHE A 13 -8.559 1.326 1.643 1.00 0.00 C ATOM 207 CE2 PHE A 13 -8.557 -0.588 0.209 1.00 0.00 C ATOM 208 CZ PHE A 13 -8.929 0.019 1.392 1.00 0.00 C ATOM 0 H PHE A 13 -5.469 4.292 -2.043 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.143 2.416 0.041 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.127 3.132 -1.709 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.605 1.621 -2.428 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.529 3.045 0.909 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.525 -0.365 -1.646 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.849 1.803 2.568 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.846 -1.610 0.011 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.509 -0.528 2.121 1.00 0.00 H new ATOM 218 N VAL A 14 -4.296 1.245 -2.941 1.00 0.00 N ATOM 219 CA VAL A 14 -3.448 0.269 -3.620 1.00 0.00 C ATOM 220 C VAL A 14 -1.985 0.419 -3.208 1.00 0.00 C ATOM 221 O VAL A 14 -1.218 -0.543 -3.249 1.00 0.00 O ATOM 222 CB VAL A 14 -3.558 0.403 -5.152 1.00 0.00 C ATOM 223 CG1 VAL A 14 -3.085 1.775 -5.608 1.00 0.00 C ATOM 224 CG2 VAL A 14 -2.768 -0.699 -5.844 1.00 0.00 C ATOM 0 H VAL A 14 -4.912 1.770 -3.562 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.802 -0.718 -3.321 1.00 0.00 H new ATOM 0 HB VAL A 14 -4.606 0.297 -5.430 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -3.171 1.848 -6.692 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.700 2.545 -5.143 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.044 1.917 -5.316 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.858 -0.588 -6.925 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.719 -0.629 -5.558 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -3.161 -1.671 -5.546 1.00 0.00 H new ATOM 234 N GLY A 15 -1.605 1.629 -2.811 1.00 0.00 N ATOM 235 CA GLY A 15 -0.237 1.879 -2.399 1.00 0.00 C ATOM 236 C GLY A 15 0.057 1.355 -1.007 1.00 0.00 C ATOM 237 O GLY A 15 1.171 0.912 -0.726 1.00 0.00 O ATOM 0 H GLY A 15 -2.221 2.441 -2.767 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.444 1.412 -3.110 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.043 2.951 -2.428 1.00 0.00 H new ATOM 241 N LEU A 16 -0.942 1.406 -0.132 1.00 0.00 N ATOM 242 CA LEU A 16 -0.782 0.933 1.238 1.00 0.00 C ATOM 243 C LEU A 16 -0.974 -0.578 1.321 1.00 0.00 C ATOM 244 O LEU A 16 -0.376 -1.243 2.168 1.00 0.00 O ATOM 245 CB LEU A 16 -1.774 1.638 2.165 1.00 0.00 C ATOM 246 CG LEU A 16 -1.242 2.900 2.847 1.00 0.00 C ATOM 247 CD1 LEU A 16 -0.219 2.539 3.913 1.00 0.00 C ATOM 248 CD2 LEU A 16 -0.637 3.849 1.822 1.00 0.00 C ATOM 0 H LEU A 16 -1.870 1.770 -0.347 1.00 0.00 H new ATOM 0 HA LEU A 16 0.233 1.169 1.558 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.661 1.902 1.589 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.091 0.934 2.935 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.077 3.407 3.330 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.149 3.449 4.388 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.685 1.901 4.664 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.614 2.008 3.453 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.264 4.740 2.327 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.186 3.353 1.308 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.399 4.135 1.097 1.00 0.00 H new ATOM 260 N VAL A 17 -1.805 -1.118 0.434 1.00 0.00 N ATOM 261 CA VAL A 17 -2.062 -2.554 0.410 1.00 0.00 C ATOM 262 C VAL A 17 -0.873 -3.292 -0.174 1.00 0.00 C ATOM 263 O VAL A 17 -0.300 -4.180 0.458 1.00 0.00 O ATOM 264 CB VAL A 17 -3.302 -2.919 -0.431 1.00 0.00 C ATOM 265 CG1 VAL A 17 -3.916 -4.219 0.066 1.00 0.00 C ATOM 266 CG2 VAL A 17 -4.332 -1.796 -0.417 1.00 0.00 C ATOM 0 H VAL A 17 -2.310 -0.585 -0.275 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.239 -2.849 1.444 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.979 -3.058 -1.463 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.790 -4.463 -0.538 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.183 -5.022 -0.015 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -4.215 -4.105 1.108 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.194 -2.085 -1.019 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.652 -1.609 0.608 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.888 -0.890 -0.830 1.00 0.00 H new ATOM 276 N LEU A 18 -0.513 -2.917 -1.395 1.00 0.00 N ATOM 277 CA LEU A 18 0.603 -3.535 -2.089 1.00 0.00 C ATOM 278 C LEU A 18 1.827 -3.626 -1.180 1.00 0.00 C ATOM 279 O LEU A 18 2.646 -4.535 -1.310 1.00 0.00 O ATOM 280 CB LEU A 18 0.944 -2.741 -3.352 1.00 0.00 C ATOM 281 CG LEU A 18 0.236 -3.211 -4.623 1.00 0.00 C ATOM 282 CD1 LEU A 18 0.276 -2.126 -5.688 1.00 0.00 C ATOM 283 CD2 LEU A 18 0.870 -4.493 -5.141 1.00 0.00 C ATOM 0 H LEU A 18 -0.983 -2.183 -1.925 1.00 0.00 H new ATOM 0 HA LEU A 18 0.311 -4.546 -2.372 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.696 -1.693 -3.182 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.021 -2.791 -3.515 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.807 -3.416 -4.382 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.233 -2.478 -6.585 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.223 -1.232 -5.315 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.313 -1.889 -5.928 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.354 -4.814 -6.046 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.921 -4.314 -5.367 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.789 -5.271 -4.382 1.00 0.00 H new ATOM 295 N GLU A 19 1.936 -2.675 -0.257 1.00 0.00 N ATOM 296 CA GLU A 19 3.051 -2.640 0.682 1.00 0.00 C ATOM 297 C GLU A 19 2.816 -3.613 1.833 1.00 0.00 C ATOM 298 O GLU A 19 3.717 -4.352 2.229 1.00 0.00 O ATOM 299 CB GLU A 19 3.237 -1.223 1.228 1.00 0.00 C ATOM 300 CG GLU A 19 4.096 -0.337 0.340 1.00 0.00 C ATOM 301 CD GLU A 19 5.020 0.564 1.136 1.00 0.00 C ATOM 302 OE1 GLU A 19 4.574 1.110 2.167 1.00 0.00 O ATOM 303 OE2 GLU A 19 6.190 0.723 0.728 1.00 0.00 O ATOM 0 H GLU A 19 1.264 -1.917 -0.140 1.00 0.00 H new ATOM 0 HA GLU A 19 3.955 -2.940 0.152 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.259 -0.759 1.352 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.691 -1.280 2.217 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.690 -0.963 -0.326 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.450 0.276 -0.289 1.00 0.00 H new ATOM 310 N MET A 20 1.597 -3.604 2.365 1.00 0.00 N ATOM 311 CA MET A 20 1.231 -4.477 3.470 1.00 0.00 C ATOM 312 C MET A 20 1.616 -5.926 3.192 1.00 0.00 C ATOM 313 O MET A 20 2.054 -6.645 4.090 1.00 0.00 O ATOM 314 CB MET A 20 -0.271 -4.386 3.725 1.00 0.00 C ATOM 315 CG MET A 20 -0.659 -4.764 5.137 1.00 0.00 C ATOM 316 SD MET A 20 -2.445 -4.834 5.376 1.00 0.00 S ATOM 317 CE MET A 20 -2.559 -4.598 7.148 1.00 0.00 C ATOM 0 H MET A 20 0.843 -2.996 2.044 1.00 0.00 H new ATOM 0 HA MET A 20 1.778 -4.146 4.353 1.00 0.00 H new ATOM 0 HB2 MET A 20 -0.606 -3.369 3.523 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.792 -5.039 3.025 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.226 -5.734 5.380 1.00 0.00 H new ATOM 0 HG3 MET A 20 -0.232 -4.041 5.832 1.00 0.00 H new ATOM 0 HE1 MET A 20 -3.606 -4.617 7.451 1.00 0.00 H new ATOM 0 HE2 MET A 20 -2.020 -5.397 7.657 1.00 0.00 H new ATOM 0 HE3 MET A 20 -2.121 -3.637 7.416 1.00 0.00 H new ATOM 327 N ILE A 21 1.453 -6.348 1.944 1.00 0.00 N ATOM 328 CA ILE A 21 1.785 -7.706 1.554 1.00 0.00 C ATOM 329 C ILE A 21 3.256 -7.804 1.175 1.00 0.00 C ATOM 330 O ILE A 21 3.907 -8.816 1.432 1.00 0.00 O ATOM 331 CB ILE A 21 0.884 -8.192 0.389 1.00 0.00 C ATOM 332 CG1 ILE A 21 1.446 -9.470 -0.244 1.00 0.00 C ATOM 333 CG2 ILE A 21 0.712 -7.098 -0.659 1.00 0.00 C ATOM 334 CD1 ILE A 21 2.684 -9.233 -1.081 1.00 0.00 C ATOM 0 H ILE A 21 1.093 -5.767 1.187 1.00 0.00 H new ATOM 0 HA ILE A 21 1.602 -8.358 2.408 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.099 -8.424 0.800 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.681 -10.184 0.545 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.677 -9.926 -0.867 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.076 -7.463 -1.465 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.250 -6.224 -0.200 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.687 -6.823 -1.062 1.00 0.00 H new ATOM 0 HD11 ILE A 21 3.028 -10.179 -1.498 1.00 0.00 H new ATOM 0 HD12 ILE A 21 2.449 -8.543 -1.892 1.00 0.00 H new ATOM 0 HD13 ILE A 21 3.469 -8.805 -0.457 1.00 0.00 H new ATOM 346 N SER A 22 3.777 -6.747 0.564 1.00 0.00 N ATOM 347 CA SER A 22 5.174 -6.721 0.153 1.00 0.00 C ATOM 348 C SER A 22 6.091 -6.972 1.344 1.00 0.00 C ATOM 349 O SER A 22 7.187 -7.511 1.193 1.00 0.00 O ATOM 350 CB SER A 22 5.512 -5.381 -0.501 1.00 0.00 C ATOM 351 OG SER A 22 6.906 -5.260 -0.726 1.00 0.00 O ATOM 0 H SER A 22 3.255 -5.899 0.343 1.00 0.00 H new ATOM 0 HA SER A 22 5.330 -7.516 -0.576 1.00 0.00 H new ATOM 0 HB2 SER A 22 4.979 -5.290 -1.447 1.00 0.00 H new ATOM 0 HB3 SER A 22 5.171 -4.565 0.137 1.00 0.00 H new ATOM 0 HG SER A 22 7.096 -4.395 -1.146 1.00 0.00 H new ATOM 357 N ARG A 23 5.630 -6.591 2.531 1.00 0.00 N ATOM 358 CA ARG A 23 6.407 -6.789 3.746 1.00 0.00 C ATOM 359 C ARG A 23 6.357 -8.251 4.168 1.00 0.00 C ATOM 360 O ARG A 23 7.371 -8.830 4.554 1.00 0.00 O ATOM 361 CB ARG A 23 5.883 -5.892 4.871 1.00 0.00 C ATOM 362 CG ARG A 23 6.801 -4.724 5.195 1.00 0.00 C ATOM 363 CD ARG A 23 7.177 -3.947 3.944 1.00 0.00 C ATOM 364 NE ARG A 23 7.850 -2.689 4.261 1.00 0.00 N ATOM 365 CZ ARG A 23 7.242 -1.643 4.816 1.00 0.00 C ATOM 366 NH1 ARG A 23 5.950 -1.699 5.116 1.00 0.00 N ATOM 367 NH2 ARG A 23 7.928 -0.537 5.072 1.00 0.00 N ATOM 0 H ARG A 23 4.724 -6.145 2.676 1.00 0.00 H new ATOM 0 HA ARG A 23 7.443 -6.517 3.544 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.903 -5.506 4.590 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.743 -6.494 5.769 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.308 -4.058 5.904 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.704 -5.094 5.680 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.828 -4.559 3.320 1.00 0.00 H new ATOM 0 HD3 ARG A 23 6.279 -3.741 3.362 1.00 0.00 H new ATOM 0 HE ARG A 23 8.843 -2.608 4.044 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.418 -2.547 4.921 1.00 0.00 H new ATOM 0 HH12 ARG A 23 5.490 -0.894 5.541 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.921 -0.488 4.844 1.00 0.00 H new ATOM 0 HH22 ARG A 23 7.463 0.265 5.497 1.00 0.00 H new ATOM 381 N VAL A 24 5.172 -8.847 4.073 1.00 0.00 N ATOM 382 CA VAL A 24 4.993 -10.250 4.427 1.00 0.00 C ATOM 383 C VAL A 24 5.937 -11.118 3.616 1.00 0.00 C ATOM 384 O VAL A 24 6.417 -12.149 4.086 1.00 0.00 O ATOM 385 CB VAL A 24 3.546 -10.719 4.186 1.00 0.00 C ATOM 386 CG1 VAL A 24 3.300 -12.059 4.861 1.00 0.00 C ATOM 387 CG2 VAL A 24 2.553 -9.676 4.677 1.00 0.00 C ATOM 0 H VAL A 24 4.323 -8.380 3.754 1.00 0.00 H new ATOM 0 HA VAL A 24 5.215 -10.348 5.490 1.00 0.00 H new ATOM 0 HB VAL A 24 3.401 -10.845 3.113 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.272 -12.374 4.680 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.985 -12.803 4.454 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.466 -11.962 5.934 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.537 -10.028 4.497 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.696 -9.512 5.745 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.713 -8.740 4.141 1.00 0.00 H new ATOM 397 N LEU A 25 6.206 -10.680 2.394 1.00 0.00 N ATOM 398 CA LEU A 25 7.103 -11.400 1.507 1.00 0.00 C ATOM 399 C LEU A 25 8.491 -11.529 2.115 1.00 0.00 C ATOM 400 O LEU A 25 9.280 -12.380 1.704 1.00 0.00 O ATOM 401 CB LEU A 25 7.191 -10.688 0.156 1.00 0.00 C ATOM 402 CG LEU A 25 6.046 -10.992 -0.811 1.00 0.00 C ATOM 403 CD1 LEU A 25 5.931 -9.898 -1.861 1.00 0.00 C ATOM 404 CD2 LEU A 25 6.252 -12.347 -1.471 1.00 0.00 C ATOM 0 H LEU A 25 5.814 -9.827 1.995 1.00 0.00 H new ATOM 0 HA LEU A 25 6.700 -12.402 1.361 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.223 -9.613 0.331 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.132 -10.962 -0.321 1.00 0.00 H new ATOM 0 HG LEU A 25 5.115 -11.024 -0.245 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.111 -10.131 -2.541 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.737 -8.943 -1.372 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.862 -9.835 -2.424 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.428 -12.547 -2.156 1.00 0.00 H new ATOM 0 HD22 LEU A 25 7.191 -12.343 -2.024 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.285 -13.123 -0.706 1.00 0.00 H new ATOM 416 N ASP A 26 8.791 -10.678 3.085 1.00 0.00 N ATOM 417 CA ASP A 26 10.092 -10.704 3.726 1.00 0.00 C ATOM 418 C ASP A 26 10.022 -10.160 5.150 1.00 0.00 C ATOM 419 O ASP A 26 10.964 -9.531 5.632 1.00 0.00 O ATOM 420 CB ASP A 26 11.070 -9.896 2.885 1.00 0.00 C ATOM 421 CG ASP A 26 12.517 -10.242 3.179 1.00 0.00 C ATOM 422 OD1 ASP A 26 12.848 -11.446 3.196 1.00 0.00 O ATOM 423 OD2 ASP A 26 13.319 -9.308 3.390 1.00 0.00 O ATOM 0 H ASP A 26 8.154 -9.966 3.442 1.00 0.00 H new ATOM 0 HA ASP A 26 10.434 -11.736 3.796 1.00 0.00 H new ATOM 0 HB2 ASP A 26 10.866 -10.071 1.829 1.00 0.00 H new ATOM 0 HB3 ASP A 26 10.910 -8.834 3.069 1.00 0.00 H new ATOM 428 N GLU A 27 8.898 -10.405 5.817 1.00 0.00 N ATOM 429 CA GLU A 27 8.704 -9.940 7.185 1.00 0.00 C ATOM 430 C GLU A 27 9.617 -10.689 8.150 1.00 0.00 C ATOM 431 O GLU A 27 10.076 -10.130 9.146 1.00 0.00 O ATOM 432 CB GLU A 27 7.244 -10.119 7.603 1.00 0.00 C ATOM 433 CG GLU A 27 6.803 -11.570 7.655 1.00 0.00 C ATOM 434 CD GLU A 27 5.479 -11.754 8.371 1.00 0.00 C ATOM 435 OE1 GLU A 27 5.311 -11.176 9.465 1.00 0.00 O ATOM 436 OE2 GLU A 27 4.611 -12.475 7.837 1.00 0.00 O ATOM 0 H GLU A 27 8.108 -10.923 5.432 1.00 0.00 H new ATOM 0 HA GLU A 27 8.959 -8.881 7.222 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.097 -9.668 8.584 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.605 -9.578 6.905 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.719 -11.956 6.639 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.569 -12.160 8.158 1.00 0.00 H new