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 -28:sc= 0.00735 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 -12.174 15.254 -5.603 1.00 0.00 N ATOM 55 CA LEU A 4 -10.992 14.738 -4.928 1.00 0.00 C ATOM 56 C LEU A 4 -11.351 14.037 -3.618 1.00 0.00 C ATOM 57 O LEU A 4 -10.566 13.246 -3.097 1.00 0.00 O ATOM 58 CB LEU A 4 -9.985 15.860 -4.669 1.00 0.00 C ATOM 59 CG LEU A 4 -9.119 16.243 -5.870 1.00 0.00 C ATOM 60 CD1 LEU A 4 -9.945 16.987 -6.908 1.00 0.00 C ATOM 61 CD2 LEU A 4 -7.935 17.088 -5.423 1.00 0.00 C ATOM 0 HA LEU A 4 -10.536 14.000 -5.588 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.528 16.744 -4.335 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.331 15.559 -3.850 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.738 15.329 -6.326 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -9.312 17.251 -7.755 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.760 16.349 -7.249 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -10.355 17.894 -6.464 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.329 17.352 -6.289 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.297 17.997 -4.943 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.330 16.521 -4.716 1.00 0.00 H new ATOM 73 N MET A 5 -12.535 14.331 -3.085 1.00 0.00 N ATOM 74 CA MET A 5 -12.977 13.724 -1.834 1.00 0.00 C ATOM 75 C MET A 5 -12.903 12.203 -1.904 1.00 0.00 C ATOM 76 O MET A 5 -12.423 11.553 -0.976 1.00 0.00 O ATOM 77 CB MET A 5 -14.404 14.164 -1.503 1.00 0.00 C ATOM 78 CG MET A 5 -14.653 14.350 -0.016 1.00 0.00 C ATOM 79 SD MET A 5 -16.401 14.560 0.375 1.00 0.00 S ATOM 80 CE MET A 5 -16.570 16.337 0.232 1.00 0.00 C ATOM 0 H MET A 5 -13.202 14.983 -3.498 1.00 0.00 H new ATOM 0 HA MET A 5 -12.308 14.063 -1.043 1.00 0.00 H new ATOM 0 HB2 MET A 5 -14.615 15.101 -2.018 1.00 0.00 H new ATOM 0 HB3 MET A 5 -15.103 13.423 -1.890 1.00 0.00 H new ATOM 0 HG2 MET A 5 -14.265 13.486 0.524 1.00 0.00 H new ATOM 0 HG3 MET A 5 -14.099 15.221 0.335 1.00 0.00 H new ATOM 0 HE1 MET A 5 -17.600 16.623 0.446 1.00 0.00 H new ATOM 0 HE2 MET A 5 -15.903 16.824 0.943 1.00 0.00 H new ATOM 0 HE3 MET A 5 -16.310 16.647 -0.780 1.00 0.00 H new ATOM 90 N SER A 6 -13.372 11.641 -3.010 1.00 0.00 N ATOM 91 CA SER A 6 -13.347 10.196 -3.198 1.00 0.00 C ATOM 92 C SER A 6 -11.935 9.716 -3.525 1.00 0.00 C ATOM 93 O SER A 6 -11.641 8.524 -3.445 1.00 0.00 O ATOM 94 CB SER A 6 -14.309 9.787 -4.314 1.00 0.00 C ATOM 95 OG SER A 6 -14.630 8.409 -4.232 1.00 0.00 O ATOM 0 H SER A 6 -13.774 12.162 -3.789 1.00 0.00 H new ATOM 0 HA SER A 6 -13.665 9.728 -2.267 1.00 0.00 H new ATOM 0 HB2 SER A 6 -15.221 10.380 -4.248 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.859 10.002 -5.283 1.00 0.00 H new ATOM 0 HG SER A 6 -13.890 7.925 -3.809 1.00 0.00 H new ATOM 101 N LEU A 7 -11.064 10.653 -3.893 1.00 0.00 N ATOM 102 CA LEU A 7 -9.684 10.329 -4.233 1.00 0.00 C ATOM 103 C LEU A 7 -8.748 10.560 -3.046 1.00 0.00 C ATOM 104 O LEU A 7 -7.560 10.248 -3.117 1.00 0.00 O ATOM 105 CB LEU A 7 -9.226 11.169 -5.427 1.00 0.00 C ATOM 106 CG LEU A 7 -8.278 10.460 -6.396 1.00 0.00 C ATOM 107 CD1 LEU A 7 -8.966 9.267 -7.042 1.00 0.00 C ATOM 108 CD2 LEU A 7 -7.781 11.430 -7.458 1.00 0.00 C ATOM 0 H LEU A 7 -11.292 11.645 -3.963 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.644 9.272 -4.496 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -10.107 11.497 -5.980 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.733 12.066 -5.052 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.419 10.095 -5.832 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.275 8.776 -7.728 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.273 8.562 -6.270 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.843 9.607 -7.592 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.108 10.910 -8.139 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.630 11.824 -8.017 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -7.249 12.252 -6.979 1.00 0.00 H new ATOM 120 N VAL A 8 -9.280 11.112 -1.957 1.00 0.00 N ATOM 121 CA VAL A 8 -8.472 11.379 -0.771 1.00 0.00 C ATOM 122 C VAL A 8 -8.296 10.123 0.083 1.00 0.00 C ATOM 123 O VAL A 8 -7.323 10.003 0.827 1.00 0.00 O ATOM 124 CB VAL A 8 -9.089 12.501 0.092 1.00 0.00 C ATOM 125 CG1 VAL A 8 -10.294 11.992 0.873 1.00 0.00 C ATOM 126 CG2 VAL A 8 -8.045 13.082 1.033 1.00 0.00 C ATOM 0 H VAL A 8 -10.260 11.381 -1.872 1.00 0.00 H new ATOM 0 HA VAL A 8 -7.494 11.703 -1.127 1.00 0.00 H new ATOM 0 HB VAL A 8 -9.433 13.292 -0.575 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -10.708 12.803 1.472 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -11.052 11.630 0.178 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -9.985 11.178 1.529 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.496 13.872 1.634 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.669 12.297 1.689 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.221 13.495 0.452 1.00 0.00 H new ATOM 136 N ILE A 9 -9.249 9.199 -0.015 1.00 0.00 N ATOM 137 CA ILE A 9 -9.199 7.965 0.761 1.00 0.00 C ATOM 138 C ILE A 9 -9.188 6.721 -0.132 1.00 0.00 C ATOM 139 O ILE A 9 -9.046 5.601 0.359 1.00 0.00 O ATOM 140 CB ILE A 9 -10.387 7.892 1.754 1.00 0.00 C ATOM 141 CG1 ILE A 9 -9.902 7.409 3.121 1.00 0.00 C ATOM 142 CG2 ILE A 9 -11.502 6.993 1.231 1.00 0.00 C ATOM 143 CD1 ILE A 9 -8.829 8.292 3.715 1.00 0.00 C ATOM 0 H ILE A 9 -10.063 9.282 -0.623 1.00 0.00 H new ATOM 0 HA ILE A 9 -8.264 7.981 1.320 1.00 0.00 H new ATOM 0 HB ILE A 9 -10.799 8.896 1.859 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -10.749 7.366 3.806 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -9.517 6.394 3.025 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -12.317 6.967 1.954 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -11.870 7.384 0.283 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -11.116 5.984 1.082 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -8.527 7.896 4.685 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.967 8.316 3.048 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -9.218 9.302 3.841 1.00 0.00 H new ATOM 155 N ALA A 10 -9.350 6.915 -1.439 1.00 0.00 N ATOM 156 CA ALA A 10 -9.369 5.796 -2.377 1.00 0.00 C ATOM 157 C ALA A 10 -7.958 5.307 -2.712 1.00 0.00 C ATOM 158 O ALA A 10 -7.608 4.163 -2.424 1.00 0.00 O ATOM 159 CB ALA A 10 -10.109 6.186 -3.648 1.00 0.00 C ATOM 0 H ALA A 10 -9.469 7.832 -1.870 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.895 4.972 -1.894 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.116 5.343 -4.339 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -11.134 6.462 -3.402 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.608 7.034 -4.115 1.00 0.00 H new ATOM 165 N PRO A 11 -7.130 6.163 -3.339 1.00 0.00 N ATOM 166 CA PRO A 11 -5.760 5.801 -3.722 1.00 0.00 C ATOM 167 C PRO A 11 -4.853 5.554 -2.521 1.00 0.00 C ATOM 168 O PRO A 11 -4.041 4.628 -2.526 1.00 0.00 O ATOM 169 CB PRO A 11 -5.272 7.017 -4.515 1.00 0.00 C ATOM 170 CG PRO A 11 -6.125 8.144 -4.048 1.00 0.00 C ATOM 171 CD PRO A 11 -7.465 7.543 -3.732 1.00 0.00 C ATOM 0 HA PRO A 11 -5.739 4.868 -4.285 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -4.217 7.215 -4.326 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.379 6.858 -5.588 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -5.694 8.622 -3.168 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -6.213 8.912 -4.817 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.968 8.080 -2.928 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -8.130 7.566 -4.595 1.00 0.00 H new ATOM 179 N ILE A 12 -4.989 6.386 -1.494 1.00 0.00 N ATOM 180 CA ILE A 12 -4.176 6.252 -0.295 1.00 0.00 C ATOM 181 C ILE A 12 -4.402 4.903 0.373 1.00 0.00 C ATOM 182 O ILE A 12 -3.513 4.369 1.035 1.00 0.00 O ATOM 183 CB ILE A 12 -4.470 7.390 0.705 1.00 0.00 C ATOM 184 CG1 ILE A 12 -3.579 7.269 1.951 1.00 0.00 C ATOM 185 CG2 ILE A 12 -5.946 7.403 1.078 1.00 0.00 C ATOM 186 CD1 ILE A 12 -4.053 6.240 2.964 1.00 0.00 C ATOM 0 H ILE A 12 -5.654 7.159 -1.470 1.00 0.00 H new ATOM 0 HA ILE A 12 -3.132 6.318 -0.601 1.00 0.00 H new ATOM 0 HB ILE A 12 -4.236 8.340 0.225 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -2.568 7.012 1.636 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.523 8.242 2.439 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -6.136 8.212 1.784 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -6.547 7.556 0.181 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -6.214 6.451 1.536 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.367 6.220 3.811 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.051 6.505 3.312 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -4.081 5.256 2.497 1.00 0.00 H new ATOM 198 N PHE A 13 -5.591 4.354 0.185 1.00 0.00 N ATOM 199 CA PHE A 13 -5.932 3.060 0.760 1.00 0.00 C ATOM 200 C PHE A 13 -5.117 1.957 0.098 1.00 0.00 C ATOM 201 O PHE A 13 -4.223 1.377 0.712 1.00 0.00 O ATOM 202 CB PHE A 13 -7.427 2.781 0.596 1.00 0.00 C ATOM 203 CG PHE A 13 -8.095 2.328 1.862 1.00 0.00 C ATOM 204 CD1 PHE A 13 -8.415 3.238 2.856 1.00 0.00 C ATOM 205 CD2 PHE A 13 -8.405 0.991 2.057 1.00 0.00 C ATOM 206 CE1 PHE A 13 -9.030 2.824 4.022 1.00 0.00 C ATOM 207 CE2 PHE A 13 -9.020 0.571 3.221 1.00 0.00 C ATOM 208 CZ PHE A 13 -9.333 1.488 4.205 1.00 0.00 C ATOM 0 H PHE A 13 -6.338 4.783 -0.361 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.696 3.081 1.824 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.920 3.685 0.238 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -7.564 2.018 -0.171 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.181 4.283 2.718 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.163 0.270 1.291 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.274 3.544 4.790 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.256 -0.474 3.361 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.814 1.162 5.116 1.00 0.00 H new ATOM 218 N VAL A 14 -5.429 1.681 -1.163 1.00 0.00 N ATOM 219 CA VAL A 14 -4.724 0.654 -1.918 1.00 0.00 C ATOM 220 C VAL A 14 -3.219 0.916 -1.935 1.00 0.00 C ATOM 221 O VAL A 14 -2.425 -0.001 -2.135 1.00 0.00 O ATOM 222 CB VAL A 14 -5.240 0.570 -3.368 1.00 0.00 C ATOM 223 CG1 VAL A 14 -5.012 1.886 -4.097 1.00 0.00 C ATOM 224 CG2 VAL A 14 -4.577 -0.582 -4.109 1.00 0.00 C ATOM 0 H VAL A 14 -6.167 2.155 -1.684 1.00 0.00 H new ATOM 0 HA VAL A 14 -4.916 -0.295 -1.417 1.00 0.00 H new ATOM 0 HB VAL A 14 -6.313 0.381 -3.338 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -5.383 1.805 -5.119 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -5.543 2.685 -3.580 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -3.946 2.112 -4.115 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -4.955 -0.623 -5.130 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.498 -0.430 -4.128 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -4.802 -1.519 -3.600 1.00 0.00 H new ATOM 234 N GLY A 15 -2.833 2.173 -1.725 1.00 0.00 N ATOM 235 CA GLY A 15 -1.426 2.525 -1.723 1.00 0.00 C ATOM 236 C GLY A 15 -0.721 2.101 -0.449 1.00 0.00 C ATOM 237 O GLY A 15 0.480 1.832 -0.458 1.00 0.00 O ATOM 0 H GLY A 15 -3.470 2.952 -1.557 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.937 2.057 -2.577 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.325 3.603 -1.849 1.00 0.00 H new ATOM 241 N LEU A 16 -1.467 2.042 0.650 1.00 0.00 N ATOM 242 CA LEU A 16 -0.899 1.648 1.935 1.00 0.00 C ATOM 243 C LEU A 16 -1.047 0.146 2.160 1.00 0.00 C ATOM 244 O LEU A 16 -0.219 -0.475 2.825 1.00 0.00 O ATOM 245 CB LEU A 16 -1.570 2.417 3.074 1.00 0.00 C ATOM 246 CG LEU A 16 -0.779 3.617 3.598 1.00 0.00 C ATOM 247 CD1 LEU A 16 -0.665 4.691 2.526 1.00 0.00 C ATOM 248 CD2 LEU A 16 -1.431 4.180 4.852 1.00 0.00 C ATOM 0 H LEU A 16 -2.463 2.261 0.677 1.00 0.00 H new ATOM 0 HA LEU A 16 0.164 1.891 1.922 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.545 2.765 2.733 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.748 1.729 3.901 1.00 0.00 H new ATOM 0 HG LEU A 16 0.226 3.281 3.855 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.099 5.537 2.917 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.152 4.283 1.655 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.662 5.024 2.237 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.854 5.033 5.210 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.447 4.500 4.621 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.459 3.411 5.624 1.00 0.00 H new ATOM 260 N VAL A 17 -2.102 -0.434 1.595 1.00 0.00 N ATOM 261 CA VAL A 17 -2.344 -1.867 1.733 1.00 0.00 C ATOM 262 C VAL A 17 -1.377 -2.648 0.865 1.00 0.00 C ATOM 263 O VAL A 17 -0.666 -3.533 1.341 1.00 0.00 O ATOM 264 CB VAL A 17 -3.775 -2.267 1.320 1.00 0.00 C ATOM 265 CG1 VAL A 17 -4.198 -3.536 2.044 1.00 0.00 C ATOM 266 CG2 VAL A 17 -4.767 -1.140 1.585 1.00 0.00 C ATOM 0 H VAL A 17 -2.799 0.063 1.040 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.204 -2.101 2.788 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.774 -2.459 0.247 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.210 -3.807 1.743 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.515 -4.346 1.788 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -4.173 -3.366 3.120 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.766 -1.456 1.282 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.769 -0.900 2.648 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -4.477 -0.258 1.014 1.00 0.00 H new ATOM 276 N LEU A 18 -1.364 -2.311 -0.420 1.00 0.00 N ATOM 277 CA LEU A 18 -0.494 -2.975 -1.376 1.00 0.00 C ATOM 278 C LEU A 18 0.929 -3.078 -0.835 1.00 0.00 C ATOM 279 O LEU A 18 1.663 -4.013 -1.154 1.00 0.00 O ATOM 280 CB LEU A 18 -0.495 -2.218 -2.705 1.00 0.00 C ATOM 281 CG LEU A 18 -1.574 -2.654 -3.698 1.00 0.00 C ATOM 282 CD1 LEU A 18 -1.739 -1.614 -4.795 1.00 0.00 C ATOM 283 CD2 LEU A 18 -1.231 -4.011 -4.294 1.00 0.00 C ATOM 0 H LEU A 18 -1.949 -1.579 -0.822 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.874 -3.983 -1.540 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.620 -1.155 -2.500 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.481 -2.339 -3.176 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.520 -2.743 -3.164 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.510 -1.940 -5.493 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.029 -0.661 -4.352 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.796 -1.494 -5.328 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.009 -4.306 -4.998 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.275 -3.949 -4.814 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.163 -4.752 -3.497 1.00 0.00 H new ATOM 295 N GLU A 19 1.306 -2.107 -0.007 1.00 0.00 N ATOM 296 CA GLU A 19 2.634 -2.081 0.591 1.00 0.00 C ATOM 297 C GLU A 19 2.721 -3.072 1.746 1.00 0.00 C ATOM 298 O GLU A 19 3.666 -3.855 1.836 1.00 0.00 O ATOM 299 CB GLU A 19 2.961 -0.670 1.087 1.00 0.00 C ATOM 300 CG GLU A 19 4.336 -0.552 1.723 1.00 0.00 C ATOM 301 CD GLU A 19 5.443 -0.413 0.697 1.00 0.00 C ATOM 302 OE1 GLU A 19 5.932 -1.452 0.206 1.00 0.00 O ATOM 303 OE2 GLU A 19 5.821 0.736 0.383 1.00 0.00 O ATOM 0 H GLU A 19 0.707 -1.327 0.264 1.00 0.00 H new ATOM 0 HA GLU A 19 3.360 -2.368 -0.169 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.897 0.025 0.249 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.207 -0.365 1.813 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.352 0.311 2.388 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.524 -1.432 2.338 1.00 0.00 H new ATOM 310 N MET A 20 1.725 -3.029 2.628 1.00 0.00 N ATOM 311 CA MET A 20 1.672 -3.915 3.784 1.00 0.00 C ATOM 312 C MET A 20 2.000 -5.355 3.404 1.00 0.00 C ATOM 313 O MET A 20 2.745 -6.039 4.107 1.00 0.00 O ATOM 314 CB MET A 20 0.283 -3.855 4.416 1.00 0.00 C ATOM 315 CG MET A 20 0.277 -4.229 5.883 1.00 0.00 C ATOM 316 SD MET A 20 -1.389 -4.431 6.544 1.00 0.00 S ATOM 317 CE MET A 20 -1.650 -6.182 6.276 1.00 0.00 C ATOM 0 H MET A 20 0.938 -2.383 2.561 1.00 0.00 H new ATOM 0 HA MET A 20 2.421 -3.577 4.500 1.00 0.00 H new ATOM 0 HB2 MET A 20 -0.117 -2.847 4.303 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.384 -4.525 3.874 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.832 -5.157 6.019 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.798 -3.459 6.452 1.00 0.00 H new ATOM 0 HE1 MET A 20 -2.641 -6.461 6.635 1.00 0.00 H new ATOM 0 HE2 MET A 20 -1.574 -6.402 5.211 1.00 0.00 H new ATOM 0 HE3 MET A 20 -0.894 -6.750 6.819 1.00 0.00 H new ATOM 327 N ILE A 21 1.443 -5.808 2.289 1.00 0.00 N ATOM 328 CA ILE A 21 1.678 -7.162 1.816 1.00 0.00 C ATOM 329 C ILE A 21 3.003 -7.239 1.071 1.00 0.00 C ATOM 330 O ILE A 21 3.690 -8.260 1.111 1.00 0.00 O ATOM 331 CB ILE A 21 0.509 -7.653 0.919 1.00 0.00 C ATOM 332 CG1 ILE A 21 0.910 -8.898 0.120 1.00 0.00 C ATOM 333 CG2 ILE A 21 0.035 -6.544 -0.013 1.00 0.00 C ATOM 334 CD1 ILE A 21 1.880 -8.604 -1.003 1.00 0.00 C ATOM 0 H ILE A 21 0.824 -5.255 1.696 1.00 0.00 H new ATOM 0 HA ILE A 21 1.729 -7.822 2.682 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.319 -7.926 1.573 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.358 -9.626 0.796 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.014 -9.359 -0.295 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.784 -6.913 -0.631 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.310 -5.695 0.577 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.859 -6.230 -0.653 1.00 0.00 H new ATOM 0 HD11 ILE A 21 2.121 -9.529 -1.527 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.427 -7.900 -1.700 1.00 0.00 H new ATOM 0 HD13 ILE A 21 2.792 -8.171 -0.592 1.00 0.00 H new ATOM 346 N SER A 22 3.359 -6.156 0.393 1.00 0.00 N ATOM 347 CA SER A 22 4.603 -6.107 -0.359 1.00 0.00 C ATOM 348 C SER A 22 5.797 -6.405 0.542 1.00 0.00 C ATOM 349 O SER A 22 6.814 -6.926 0.086 1.00 0.00 O ATOM 350 CB SER A 22 4.769 -4.740 -1.023 1.00 0.00 C ATOM 351 OG SER A 22 6.061 -4.599 -1.588 1.00 0.00 O ATOM 0 H SER A 22 2.804 -5.301 0.349 1.00 0.00 H new ATOM 0 HA SER A 22 4.561 -6.872 -1.134 1.00 0.00 H new ATOM 0 HB2 SER A 22 4.014 -4.616 -1.799 1.00 0.00 H new ATOM 0 HB3 SER A 22 4.603 -3.953 -0.288 1.00 0.00 H new ATOM 0 HG SER A 22 6.140 -3.717 -2.007 1.00 0.00 H new ATOM 357 N ARG A 23 5.663 -6.085 1.826 1.00 0.00 N ATOM 358 CA ARG A 23 6.733 -6.338 2.782 1.00 0.00 C ATOM 359 C ARG A 23 6.806 -7.823 3.104 1.00 0.00 C ATOM 360 O ARG A 23 7.885 -8.413 3.116 1.00 0.00 O ATOM 361 CB ARG A 23 6.520 -5.530 4.065 1.00 0.00 C ATOM 362 CG ARG A 23 6.095 -4.089 3.825 1.00 0.00 C ATOM 363 CD ARG A 23 6.930 -3.425 2.739 1.00 0.00 C ATOM 364 NE ARG A 23 7.465 -2.136 3.171 1.00 0.00 N ATOM 365 CZ ARG A 23 8.532 -2.002 3.955 1.00 0.00 C ATOM 366 NH1 ARG A 23 9.181 -3.073 4.395 1.00 0.00 N ATOM 367 NH2 ARG A 23 8.953 -0.792 4.300 1.00 0.00 N ATOM 0 H ARG A 23 4.830 -5.653 2.225 1.00 0.00 H new ATOM 0 HA ARG A 23 7.675 -6.024 2.333 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.762 -6.025 4.673 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.444 -5.534 4.643 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.043 -4.063 3.541 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.189 -3.523 4.752 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.752 -4.084 2.460 1.00 0.00 H new ATOM 0 HD3 ARG A 23 6.319 -3.283 1.848 1.00 0.00 H new ATOM 0 HE ARG A 23 6.993 -1.289 2.853 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.863 -4.006 4.132 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.998 -2.963 4.996 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.459 0.035 3.964 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.771 -0.689 4.901 1.00 0.00 H new ATOM 381 N VAL A 24 5.646 -8.428 3.344 1.00 0.00 N ATOM 382 CA VAL A 24 5.577 -9.854 3.643 1.00 0.00 C ATOM 383 C VAL A 24 6.259 -10.649 2.544 1.00 0.00 C ATOM 384 O VAL A 24 6.851 -11.700 2.791 1.00 0.00 O ATOM 385 CB VAL A 24 4.123 -10.343 3.788 1.00 0.00 C ATOM 386 CG1 VAL A 24 4.083 -11.698 4.476 1.00 0.00 C ATOM 387 CG2 VAL A 24 3.284 -9.327 4.549 1.00 0.00 C ATOM 0 H VAL A 24 4.743 -7.954 3.337 1.00 0.00 H new ATOM 0 HA VAL A 24 6.086 -10.010 4.594 1.00 0.00 H new ATOM 0 HB VAL A 24 3.698 -10.452 2.790 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.048 -12.028 4.570 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.643 -12.423 3.885 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.529 -11.616 5.467 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.262 -9.694 4.639 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.705 -9.179 5.543 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.283 -8.379 4.011 1.00 0.00 H new ATOM 397 N LEU A 25 6.180 -10.124 1.329 1.00 0.00 N ATOM 398 CA LEU A 25 6.797 -10.763 0.180 1.00 0.00 C ATOM 399 C LEU A 25 8.304 -10.863 0.353 1.00 0.00 C ATOM 400 O LEU A 25 8.967 -11.631 -0.344 1.00 0.00 O ATOM 401 CB LEU A 25 6.469 -9.985 -1.095 1.00 0.00 C ATOM 402 CG LEU A 25 5.106 -10.297 -1.714 1.00 0.00 C ATOM 403 CD1 LEU A 25 4.703 -9.205 -2.692 1.00 0.00 C ATOM 404 CD2 LEU A 25 5.134 -11.651 -2.407 1.00 0.00 C ATOM 0 H LEU A 25 5.692 -9.254 1.116 1.00 0.00 H new ATOM 0 HA LEU A 25 6.394 -11.773 0.099 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.514 -8.919 -0.873 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.242 -10.189 -1.836 1.00 0.00 H new ATOM 0 HG LEU A 25 4.365 -10.334 -0.916 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.731 -9.443 -3.123 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.644 -8.251 -2.168 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.445 -9.137 -3.487 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.156 -11.857 -2.842 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.887 -11.641 -3.195 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.379 -12.426 -1.681 1.00 0.00 H new ATOM 416 N ASP A 26 8.846 -10.076 1.272 1.00 0.00 N ATOM 417 CA ASP A 26 10.275 -10.078 1.510 1.00 0.00 C ATOM 418 C ASP A 26 10.599 -9.656 2.940 1.00 0.00 C ATOM 419 O ASP A 26 11.627 -9.029 3.195 1.00 0.00 O ATOM 420 CB ASP A 26 10.940 -9.148 0.506 1.00 0.00 C ATOM 421 CG ASP A 26 12.417 -9.442 0.325 1.00 0.00 C ATOM 422 OD1 ASP A 26 13.011 -10.070 1.226 1.00 0.00 O ATOM 423 OD2 ASP A 26 12.978 -9.044 -0.717 1.00 0.00 O ATOM 0 H ASP A 26 8.317 -9.432 1.860 1.00 0.00 H new ATOM 0 HA ASP A 26 10.659 -11.090 1.381 1.00 0.00 H new ATOM 0 HB2 ASP A 26 10.435 -9.238 -0.456 1.00 0.00 H new ATOM 0 HB3 ASP A 26 10.817 -8.116 0.836 1.00 0.00 H new ATOM 428 N GLU A 27 9.713 -10.004 3.868 1.00 0.00 N ATOM 429 CA GLU A 27 9.902 -9.662 5.273 1.00 0.00 C ATOM 430 C GLU A 27 11.063 -10.450 5.874 1.00 0.00 C ATOM 431 O GLU A 27 10.861 -11.343 6.698 1.00 0.00 O ATOM 432 CB GLU A 27 8.620 -9.936 6.060 1.00 0.00 C ATOM 433 CG GLU A 27 8.157 -11.378 5.976 1.00 0.00 C ATOM 434 CD GLU A 27 7.656 -11.910 7.304 1.00 0.00 C ATOM 435 OE1 GLU A 27 7.072 -11.122 8.077 1.00 0.00 O ATOM 436 OE2 GLU A 27 7.849 -13.115 7.572 1.00 0.00 O ATOM 0 H GLU A 27 8.857 -10.523 3.672 1.00 0.00 H new ATOM 0 HA GLU A 27 10.139 -8.600 5.336 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.782 -9.675 7.106 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.828 -9.286 5.688 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.362 -11.457 5.234 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.981 -12.000 5.628 1.00 0.00 H new