USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 164 hydrogens (13 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HE2:sc= -2.06 K(o=-2.1,f=-6.5!) USER MOD Single : A 20 HIS : no HD1:sc= -0.801 X(o=-0.8,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.500 -17.282 1.816 1.00 45.20 N ATOM 2 CA GLY A 1 -3.517 -17.528 0.809 1.00 30.43 C ATOM 3 C GLY A 1 -3.799 -16.306 -0.041 1.00 54.32 C ATOM 4 O GLY A 1 -2.966 -15.898 -0.851 1.00 52.13 O ATOM 0 H1 GLY A 1 -2.344 -18.148 2.370 1.00 45.20 H new ATOM 0 H2 GLY A 1 -1.612 -17.003 1.352 1.00 45.20 H new ATOM 0 H3 GLY A 1 -2.815 -16.518 2.448 1.00 45.20 H new ATOM 0 HA2 GLY A 1 -3.196 -18.348 0.166 1.00 30.43 H new ATOM 0 HA3 GLY A 1 -4.438 -17.847 1.297 1.00 30.43 H new ATOM 10 N LEU A 2 -4.978 -15.720 0.141 1.00 74.34 N ATOM 11 CA LEU A 2 -5.370 -14.538 -0.619 1.00 0.13 C ATOM 12 C LEU A 2 -4.793 -13.273 0.008 1.00 33.13 C ATOM 13 O LEU A 2 -4.009 -12.559 -0.617 1.00 32.30 O ATOM 14 CB LEU A 2 -6.895 -14.436 -0.691 1.00 33.45 C ATOM 15 CG LEU A 2 -7.473 -13.965 -2.025 1.00 33.43 C ATOM 16 CD1 LEU A 2 -6.977 -12.567 -2.358 1.00 63.25 C ATOM 17 CD2 LEU A 2 -7.114 -14.940 -3.137 1.00 35.12 C ATOM 0 H LEU A 2 -5.678 -16.044 0.808 1.00 74.34 H new ATOM 0 HA LEU A 2 -4.971 -14.636 -1.629 1.00 0.13 H new ATOM 0 HB2 LEU A 2 -7.316 -15.415 -0.461 1.00 33.45 H new ATOM 0 HB3 LEU A 2 -7.231 -13.753 0.089 1.00 33.45 H new ATOM 0 HG LEU A 2 -8.559 -13.931 -1.936 1.00 33.43 H new ATOM 0 HD11 LEU A 2 -7.399 -12.249 -3.311 1.00 63.25 H new ATOM 0 HD12 LEU A 2 -7.287 -11.875 -1.575 1.00 63.25 H new ATOM 0 HD13 LEU A 2 -5.889 -12.574 -2.427 1.00 63.25 H new ATOM 0 HD21 LEU A 2 -7.534 -14.588 -4.079 1.00 35.12 H new ATOM 0 HD22 LEU A 2 -6.030 -15.007 -3.226 1.00 35.12 H new ATOM 0 HD23 LEU A 2 -7.521 -15.924 -2.904 1.00 35.12 H new ATOM 29 N PHE A 3 -5.186 -13.001 1.249 1.00 64.53 N ATOM 30 CA PHE A 3 -4.707 -11.823 1.962 1.00 20.22 C ATOM 31 C PHE A 3 -3.188 -11.849 2.097 1.00 30.44 C ATOM 32 O PHE A 3 -2.542 -10.805 2.179 1.00 74.42 O ATOM 33 CB PHE A 3 -5.352 -11.742 3.347 1.00 60.15 C ATOM 34 CG PHE A 3 -6.148 -10.486 3.565 1.00 2.23 C ATOM 35 CD1 PHE A 3 -5.538 -9.340 4.050 1.00 72.11 C ATOM 36 CD2 PHE A 3 -7.504 -10.452 3.284 1.00 13.22 C ATOM 37 CE1 PHE A 3 -6.267 -8.183 4.252 1.00 70.42 C ATOM 38 CE2 PHE A 3 -8.238 -9.298 3.483 1.00 24.35 C ATOM 39 CZ PHE A 3 -7.619 -8.162 3.969 1.00 22.42 C ATOM 0 H PHE A 3 -5.835 -13.581 1.781 1.00 64.53 H new ATOM 0 HA PHE A 3 -4.988 -10.941 1.386 1.00 20.22 H new ATOM 0 HB2 PHE A 3 -6.004 -12.605 3.487 1.00 60.15 H new ATOM 0 HB3 PHE A 3 -4.573 -11.805 4.106 1.00 60.15 H new ATOM 0 HD1 PHE A 3 -4.481 -9.351 4.273 1.00 72.11 H new ATOM 0 HD2 PHE A 3 -7.993 -11.337 2.905 1.00 13.22 H new ATOM 0 HE1 PHE A 3 -5.780 -7.296 4.631 1.00 70.42 H new ATOM 0 HE2 PHE A 3 -9.294 -9.284 3.259 1.00 24.35 H new ATOM 0 HZ PHE A 3 -8.191 -7.260 4.127 1.00 22.42 H new ATOM 49 N GLY A 4 -2.621 -13.053 2.121 1.00 55.43 N ATOM 50 CA GLY A 4 -1.183 -13.194 2.248 1.00 45.32 C ATOM 51 C GLY A 4 -0.428 -12.366 1.227 1.00 21.01 C ATOM 52 O GLY A 4 0.708 -11.956 1.467 1.00 3.15 O ATOM 0 H GLY A 4 -3.133 -13.933 2.055 1.00 55.43 H new ATOM 0 HA2 GLY A 4 -0.879 -12.895 3.251 1.00 45.32 H new ATOM 0 HA3 GLY A 4 -0.912 -14.243 2.132 1.00 45.32 H new ATOM 56 N VAL A 5 -1.059 -12.119 0.083 1.00 45.52 N ATOM 57 CA VAL A 5 -0.438 -11.335 -0.978 1.00 41.45 C ATOM 58 C VAL A 5 -0.891 -9.880 -0.923 1.00 71.23 C ATOM 59 O VAL A 5 -0.178 -8.979 -1.367 1.00 5.13 O ATOM 60 CB VAL A 5 -0.768 -11.911 -2.368 1.00 53.13 C ATOM 61 CG1 VAL A 5 -0.142 -11.060 -3.462 1.00 24.30 C ATOM 62 CG2 VAL A 5 -0.301 -13.355 -2.471 1.00 23.34 C ATOM 0 H VAL A 5 -1.999 -12.450 -0.132 1.00 45.52 H new ATOM 0 HA VAL A 5 0.639 -11.384 -0.819 1.00 41.45 H new ATOM 0 HB VAL A 5 -1.850 -11.893 -2.502 1.00 53.13 H new ATOM 0 HG11 VAL A 5 -0.386 -11.483 -4.436 1.00 24.30 H new ATOM 0 HG12 VAL A 5 -0.531 -10.044 -3.400 1.00 24.30 H new ATOM 0 HG13 VAL A 5 0.940 -11.043 -3.335 1.00 24.30 H new ATOM 0 HG21 VAL A 5 -0.542 -13.746 -3.460 1.00 23.34 H new ATOM 0 HG22 VAL A 5 0.777 -13.401 -2.316 1.00 23.34 H new ATOM 0 HG23 VAL A 5 -0.803 -13.955 -1.711 1.00 23.34 H new ATOM 72 N LEU A 6 -2.080 -9.657 -0.375 1.00 31.11 N ATOM 73 CA LEU A 6 -2.629 -8.310 -0.261 1.00 22.31 C ATOM 74 C LEU A 6 -1.662 -7.389 0.475 1.00 44.11 C ATOM 75 O LEU A 6 -1.683 -6.173 0.286 1.00 4.41 O ATOM 76 CB LEU A 6 -3.972 -8.346 0.471 1.00 61.54 C ATOM 77 CG LEU A 6 -5.210 -8.526 -0.408 1.00 60.52 C ATOM 78 CD1 LEU A 6 -6.429 -8.843 0.445 1.00 74.04 C ATOM 79 CD2 LEU A 6 -5.454 -7.283 -1.249 1.00 1.50 C ATOM 0 H LEU A 6 -2.683 -10.391 -0.003 1.00 31.11 H new ATOM 0 HA LEU A 6 -2.780 -7.919 -1.267 1.00 22.31 H new ATOM 0 HB2 LEU A 6 -3.946 -9.158 1.198 1.00 61.54 H new ATOM 0 HB3 LEU A 6 -4.082 -7.419 1.033 1.00 61.54 H new ATOM 0 HG LEU A 6 -5.034 -9.365 -1.081 1.00 60.52 H new ATOM 0 HD11 LEU A 6 -7.300 -8.968 -0.198 1.00 74.04 H new ATOM 0 HD12 LEU A 6 -6.254 -9.764 1.002 1.00 74.04 H new ATOM 0 HD13 LEU A 6 -6.607 -8.025 1.143 1.00 74.04 H new ATOM 0 HD21 LEU A 6 -6.339 -7.430 -1.868 1.00 1.50 H new ATOM 0 HD22 LEU A 6 -5.608 -6.425 -0.594 1.00 1.50 H new ATOM 0 HD23 LEU A 6 -4.590 -7.101 -1.889 1.00 1.50 H new ATOM 91 N ALA A 7 -0.813 -7.977 1.311 1.00 43.30 N ATOM 92 CA ALA A 7 0.166 -7.209 2.071 1.00 1.32 C ATOM 93 C ALA A 7 1.164 -6.521 1.146 1.00 60.05 C ATOM 94 O ALA A 7 1.788 -5.528 1.517 1.00 45.31 O ATOM 95 CB ALA A 7 0.893 -8.110 3.058 1.00 23.34 C ATOM 0 H ALA A 7 -0.783 -8.983 1.479 1.00 43.30 H new ATOM 0 HA ALA A 7 -0.367 -6.437 2.625 1.00 1.32 H new ATOM 0 HB1 ALA A 7 1.621 -7.523 3.618 1.00 23.34 H new ATOM 0 HB2 ALA A 7 0.173 -8.550 3.748 1.00 23.34 H new ATOM 0 HB3 ALA A 7 1.407 -8.904 2.516 1.00 23.34 H new ATOM 101 N LYS A 8 1.309 -7.058 -0.062 1.00 1.54 N ATOM 102 CA LYS A 8 2.231 -6.495 -1.042 1.00 62.02 C ATOM 103 C LYS A 8 1.736 -5.142 -1.542 1.00 72.30 C ATOM 104 O LYS A 8 2.469 -4.407 -2.203 1.00 0.51 O ATOM 105 CB LYS A 8 2.400 -7.456 -2.222 1.00 1.42 C ATOM 106 CG LYS A 8 3.845 -7.646 -2.648 1.00 64.11 C ATOM 107 CD LYS A 8 4.167 -6.852 -3.903 1.00 71.44 C ATOM 108 CE LYS A 8 5.586 -7.115 -4.381 1.00 1.44 C ATOM 109 NZ LYS A 8 5.634 -8.176 -5.424 1.00 63.02 N ATOM 0 H LYS A 8 0.800 -7.881 -0.385 1.00 1.54 H new ATOM 0 HA LYS A 8 3.196 -6.351 -0.556 1.00 62.02 H new ATOM 0 HB2 LYS A 8 1.978 -8.425 -1.954 1.00 1.42 H new ATOM 0 HB3 LYS A 8 1.826 -7.082 -3.070 1.00 1.42 H new ATOM 0 HG2 LYS A 8 4.507 -7.335 -1.840 1.00 64.11 H new ATOM 0 HG3 LYS A 8 4.036 -8.704 -2.827 1.00 64.11 H new ATOM 0 HD2 LYS A 8 3.462 -7.115 -4.692 1.00 71.44 H new ATOM 0 HD3 LYS A 8 4.041 -5.788 -3.704 1.00 71.44 H new ATOM 0 HE2 LYS A 8 6.011 -6.194 -4.780 1.00 1.44 H new ATOM 0 HE3 LYS A 8 6.205 -7.411 -3.534 1.00 1.44 H new ATOM 0 HZ1 LYS A 8 6.619 -8.325 -5.723 1.00 63.02 H new ATOM 0 HZ2 LYS A 8 5.252 -9.062 -5.036 1.00 63.02 H new ATOM 0 HZ3 LYS A 8 5.064 -7.883 -6.243 1.00 63.02 H new ATOM 123 N VAL A 9 0.487 -4.818 -1.220 1.00 40.10 N ATOM 124 CA VAL A 9 -0.104 -3.552 -1.634 1.00 74.11 C ATOM 125 C VAL A 9 -0.954 -2.952 -0.519 1.00 3.05 C ATOM 126 O VAL A 9 -2.118 -2.611 -0.727 1.00 52.31 O ATOM 127 CB VAL A 9 -0.977 -3.725 -2.892 1.00 3.24 C ATOM 128 CG1 VAL A 9 -1.264 -2.374 -3.532 1.00 35.24 C ATOM 129 CG2 VAL A 9 -0.301 -4.660 -3.884 1.00 33.13 C ATOM 0 H VAL A 9 -0.134 -5.415 -0.674 1.00 40.10 H new ATOM 0 HA VAL A 9 0.721 -2.877 -1.862 1.00 74.11 H new ATOM 0 HB VAL A 9 -1.927 -4.170 -2.596 1.00 3.24 H new ATOM 0 HG11 VAL A 9 -1.882 -2.515 -4.419 1.00 35.24 H new ATOM 0 HG12 VAL A 9 -1.791 -1.739 -2.820 1.00 35.24 H new ATOM 0 HG13 VAL A 9 -0.325 -1.899 -3.816 1.00 35.24 H new ATOM 0 HG21 VAL A 9 -0.931 -4.771 -4.767 1.00 33.13 H new ATOM 0 HG22 VAL A 9 0.663 -4.245 -4.176 1.00 33.13 H new ATOM 0 HG23 VAL A 9 -0.150 -5.635 -3.421 1.00 33.13 H new ATOM 139 N ALA A 10 -0.364 -2.826 0.665 1.00 1.34 N ATOM 140 CA ALA A 10 -1.065 -2.265 1.813 1.00 51.22 C ATOM 141 C ALA A 10 -0.091 -1.900 2.927 1.00 22.54 C ATOM 142 O ALA A 10 0.315 -2.787 3.653 1.00 11.22 O ATOM 143 CB ALA A 10 -2.110 -3.245 2.323 1.00 54.22 C ATOM 0 H ALA A 10 0.599 -3.105 0.854 1.00 1.34 H new ATOM 0 HA ALA A 10 -1.565 -1.352 1.491 1.00 51.22 H new ATOM 0 HB1 ALA A 10 -2.626 -2.813 3.181 1.00 54.22 H new ATOM 0 HB2 ALA A 10 -2.831 -3.452 1.532 1.00 54.22 H new ATOM 0 HB3 ALA A 10 -1.623 -4.173 2.622 1.00 54.22 H new HETATM 149 N I4G A 11 0.301 -0.411 3.032 1.00 15.11 N HETATM 150 CB I4G A 11 -0.228 0.614 2.119 1.00 64.32 C HETATM 151 CG I4G A 11 -1.559 1.213 2.638 1.00 61.13 C HETATM 152 CD1 I4G A 11 -1.310 2.299 3.711 1.00 10.34 C HETATM 153 CD2 I4G A 11 -2.353 1.817 1.462 1.00 73.31 C HETATM 154 CA I4G A 11 1.324 0.089 3.967 1.00 44.25 C HETATM 155 C I4G A 11 2.507 0.760 3.312 1.00 25.33 C HETATM 156 O I4G A 11 3.164 1.633 3.881 1.00 62.40 O ATOM 168 N HIS A 12 2.760 0.357 2.071 1.00 3.23 N ATOM 169 CA HIS A 12 3.849 0.931 1.287 1.00 2.14 C ATOM 170 C HIS A 12 3.313 1.618 0.035 1.00 42.35 C ATOM 171 O HIS A 12 4.034 2.356 -0.638 1.00 73.43 O ATOM 172 CB HIS A 12 4.853 -0.154 0.899 1.00 4.22 C ATOM 173 CG HIS A 12 4.255 -1.524 0.822 1.00 23.41 C ATOM 174 ND1 HIS A 12 4.710 -2.587 1.573 1.00 22.50 N ATOM 175 CD2 HIS A 12 3.230 -2.003 0.079 1.00 1.34 C ATOM 176 CE1 HIS A 12 3.993 -3.660 1.294 1.00 74.32 C ATOM 177 NE2 HIS A 12 3.088 -3.332 0.391 1.00 74.14 N ATOM 0 H HIS A 12 2.226 -0.365 1.586 1.00 3.23 H new ATOM 0 HA HIS A 12 4.353 1.677 1.901 1.00 2.14 H new ATOM 0 HB2 HIS A 12 5.291 0.097 -0.067 1.00 4.22 H new ATOM 0 HB3 HIS A 12 5.666 -0.162 1.625 1.00 4.22 H new ATOM 0 HD1 HIS A 12 5.481 -2.550 2.240 1.00 22.50 H new ATOM 0 HD2 HIS A 12 2.635 -1.444 -0.628 1.00 1.34 H new ATOM 0 HE1 HIS A 12 4.125 -4.639 1.730 1.00 74.32 H new ATOM 185 N VAL A 13 2.044 1.370 -0.273 1.00 71.00 N ATOM 186 CA VAL A 13 1.412 1.965 -1.445 1.00 31.22 C ATOM 187 C VAL A 13 1.428 3.487 -1.366 1.00 1.32 C ATOM 188 O VAL A 13 1.797 4.165 -2.325 1.00 12.14 O ATOM 189 CB VAL A 13 -0.043 1.486 -1.601 1.00 74.43 C ATOM 190 CG1 VAL A 13 -0.714 2.186 -2.773 1.00 41.01 C ATOM 191 CG2 VAL A 13 -0.091 -0.025 -1.775 1.00 5.11 C ATOM 0 H VAL A 13 1.434 0.761 0.272 1.00 71.00 H new ATOM 0 HA VAL A 13 1.988 1.643 -2.312 1.00 31.22 H new ATOM 0 HB VAL A 13 -0.590 1.743 -0.694 1.00 74.43 H new ATOM 0 HG11 VAL A 13 -1.741 1.834 -2.867 1.00 41.01 H new ATOM 0 HG12 VAL A 13 -0.713 3.263 -2.603 1.00 41.01 H new ATOM 0 HG13 VAL A 13 -0.169 1.963 -3.690 1.00 41.01 H new ATOM 0 HG21 VAL A 13 -1.127 -0.346 -1.884 1.00 5.11 H new ATOM 0 HG22 VAL A 13 0.472 -0.307 -2.665 1.00 5.11 H new ATOM 0 HG23 VAL A 13 0.348 -0.506 -0.901 1.00 5.11 H new ATOM 201 N VAL A 14 1.027 4.018 -0.215 1.00 22.02 N ATOM 202 CA VAL A 14 0.997 5.462 -0.009 1.00 60.21 C ATOM 203 C VAL A 14 2.332 6.097 -0.379 1.00 11.01 C ATOM 204 O VAL A 14 2.379 7.091 -1.102 1.00 65.23 O ATOM 205 CB VAL A 14 0.661 5.812 1.452 1.00 53.20 C ATOM 206 CG1 VAL A 14 0.689 7.319 1.660 1.00 32.01 C ATOM 207 CG2 VAL A 14 -0.693 5.238 1.840 1.00 11.11 C ATOM 0 H VAL A 14 0.719 3.471 0.589 1.00 22.02 H new ATOM 0 HA VAL A 14 0.217 5.859 -0.659 1.00 60.21 H new ATOM 0 HB VAL A 14 1.418 5.365 2.097 1.00 53.20 H new ATOM 0 HG11 VAL A 14 0.449 7.547 2.698 1.00 32.01 H new ATOM 0 HG12 VAL A 14 1.683 7.700 1.425 1.00 32.01 H new ATOM 0 HG13 VAL A 14 -0.045 7.790 1.006 1.00 32.01 H new ATOM 0 HG21 VAL A 14 -0.914 5.495 2.876 1.00 11.11 H new ATOM 0 HG22 VAL A 14 -1.464 5.653 1.191 1.00 11.11 H new ATOM 0 HG23 VAL A 14 -0.673 4.154 1.732 1.00 11.11 H new ATOM 217 N GLY A 15 3.418 5.516 0.123 1.00 51.12 N ATOM 218 CA GLY A 15 4.740 6.039 -0.166 1.00 63.42 C ATOM 219 C GLY A 15 5.015 6.132 -1.653 1.00 63.22 C ATOM 220 O GLY A 15 5.860 6.913 -2.088 1.00 60.10 O ATOM 0 H GLY A 15 3.405 4.692 0.725 1.00 51.12 H new ATOM 0 HA2 GLY A 15 4.842 7.028 0.282 1.00 63.42 H new ATOM 0 HA3 GLY A 15 5.490 5.400 0.300 1.00 63.42 H new ATOM 224 N ALA A 16 4.300 5.331 -2.436 1.00 62.25 N ATOM 225 CA ALA A 16 4.471 5.325 -3.884 1.00 12.21 C ATOM 226 C ALA A 16 3.516 6.308 -4.553 1.00 53.32 C ATOM 227 O ALA A 16 3.931 7.143 -5.356 1.00 3.33 O ATOM 228 CB ALA A 16 4.260 3.923 -4.436 1.00 11.15 C ATOM 0 H ALA A 16 3.596 4.678 -2.092 1.00 62.25 H new ATOM 0 HA ALA A 16 5.491 5.640 -4.105 1.00 12.21 H new ATOM 0 HB1 ALA A 16 4.391 3.934 -5.518 1.00 11.15 H new ATOM 0 HB2 ALA A 16 4.986 3.243 -3.990 1.00 11.15 H new ATOM 0 HB3 ALA A 16 3.252 3.585 -4.196 1.00 11.15 H new ATOM 234 N ILE A 17 2.234 6.202 -4.217 1.00 45.21 N ATOM 235 CA ILE A 17 1.220 7.081 -4.786 1.00 44.30 C ATOM 236 C ILE A 17 1.567 8.547 -4.543 1.00 15.31 C ATOM 237 O ILE A 17 1.318 9.402 -5.393 1.00 20.13 O ATOM 238 CB ILE A 17 -0.172 6.790 -4.198 1.00 71.41 C ATOM 239 CG1 ILE A 17 -0.566 5.335 -4.461 1.00 54.32 C ATOM 240 CG2 ILE A 17 -1.205 7.740 -4.786 1.00 71.43 C ATOM 241 CD1 ILE A 17 -1.898 4.951 -3.854 1.00 24.42 C ATOM 0 H ILE A 17 1.874 5.516 -3.554 1.00 45.21 H new ATOM 0 HA ILE A 17 1.199 6.887 -5.858 1.00 44.30 H new ATOM 0 HB ILE A 17 -0.136 6.948 -3.120 1.00 71.41 H new ATOM 0 HG12 ILE A 17 -0.604 5.166 -5.537 1.00 54.32 H new ATOM 0 HG13 ILE A 17 0.208 4.680 -4.063 1.00 54.32 H new ATOM 0 HG21 ILE A 17 -2.184 7.521 -4.360 1.00 71.43 H new ATOM 0 HG22 ILE A 17 -0.929 8.768 -4.552 1.00 71.43 H new ATOM 0 HG23 ILE A 17 -1.243 7.612 -5.868 1.00 71.43 H new ATOM 0 HD11 ILE A 17 -2.113 3.907 -4.080 1.00 24.42 H new ATOM 0 HD12 ILE A 17 -1.858 5.088 -2.773 1.00 24.42 H new ATOM 0 HD13 ILE A 17 -2.683 5.582 -4.271 1.00 24.42 H new ATOM 253 N ALA A 18 2.141 8.828 -3.379 1.00 42.00 N ATOM 254 CA ALA A 18 2.525 10.189 -3.025 1.00 52.12 C ATOM 255 C ALA A 18 3.754 10.635 -3.810 1.00 13.21 C ATOM 256 O ALA A 18 4.086 11.820 -3.841 1.00 72.21 O ATOM 257 CB ALA A 18 2.785 10.293 -1.530 1.00 14.42 C ATOM 0 H ALA A 18 2.351 8.131 -2.664 1.00 42.00 H new ATOM 0 HA ALA A 18 1.700 10.852 -3.286 1.00 52.12 H new ATOM 0 HB1 ALA A 18 3.071 11.315 -1.281 1.00 14.42 H new ATOM 0 HB2 ALA A 18 1.880 10.026 -0.984 1.00 14.42 H new ATOM 0 HB3 ALA A 18 3.591 9.613 -1.253 1.00 14.42 H new ATOM 263 N GLU A 19 4.426 9.678 -4.442 1.00 31.33 N ATOM 264 CA GLU A 19 5.620 9.973 -5.225 1.00 60.44 C ATOM 265 C GLU A 19 5.254 10.661 -6.538 1.00 33.43 C ATOM 266 O GLU A 19 5.818 11.699 -6.886 1.00 33.23 O ATOM 267 CB GLU A 19 6.400 8.688 -5.511 1.00 34.43 C ATOM 268 CG GLU A 19 7.890 8.911 -5.707 1.00 43.20 C ATOM 269 CD GLU A 19 8.708 8.481 -4.505 1.00 22.02 C ATOM 270 OE1 GLU A 19 8.953 7.265 -4.360 1.00 14.23 O ATOM 271 OE2 GLU A 19 9.103 9.360 -3.709 1.00 63.35 O ATOM 0 H GLU A 19 4.164 8.692 -4.427 1.00 31.33 H new ATOM 0 HA GLU A 19 6.247 10.648 -4.643 1.00 60.44 H new ATOM 0 HB2 GLU A 19 6.251 7.991 -4.686 1.00 34.43 H new ATOM 0 HB3 GLU A 19 5.991 8.216 -6.405 1.00 34.43 H new ATOM 0 HG2 GLU A 19 8.224 8.358 -6.585 1.00 43.20 H new ATOM 0 HG3 GLU A 19 8.072 9.967 -5.907 1.00 43.20 H new ATOM 278 N HIS A 20 4.306 10.074 -7.261 1.00 44.04 N ATOM 279 CA HIS A 20 3.863 10.630 -8.536 1.00 20.54 C ATOM 280 C HIS A 20 2.916 11.804 -8.316 1.00 54.44 C ATOM 281 O HIS A 20 2.767 12.667 -9.182 1.00 45.23 O ATOM 282 CB HIS A 20 3.174 9.552 -9.373 1.00 41.52 C ATOM 283 CG HIS A 20 1.707 9.426 -9.098 1.00 10.31 C ATOM 284 ND1 HIS A 20 0.745 10.103 -9.818 1.00 30.31 N ATOM 285 CD2 HIS A 20 1.040 8.695 -8.175 1.00 63.13 C ATOM 286 CE1 HIS A 20 -0.450 9.794 -9.349 1.00 54.32 C ATOM 287 NE2 HIS A 20 -0.299 8.940 -8.352 1.00 51.23 N ATOM 0 H HIS A 20 3.830 9.215 -6.987 1.00 44.04 H new ATOM 0 HA HIS A 20 4.740 10.991 -9.073 1.00 20.54 H new ATOM 0 HB2 HIS A 20 3.319 9.776 -10.430 1.00 41.52 H new ATOM 0 HB3 HIS A 20 3.655 8.593 -9.182 1.00 41.52 H new ATOM 0 HD2 HIS A 20 1.479 8.041 -7.437 1.00 63.13 H new ATOM 0 HE1 HIS A 20 -1.391 10.175 -9.718 1.00 54.32 H new ATOM 0 HE2 HIS A 20 -1.055 8.530 -7.803 1.00 51.23 H new ATOM 295 N PHE A 21 2.273 11.831 -7.152 1.00 43.11 N ATOM 296 CA PHE A 21 1.338 12.899 -6.820 1.00 3.51 C ATOM 297 C PHE A 21 1.854 13.729 -5.647 1.00 73.13 C ATOM 298 O PHE A 21 1.105 14.216 -4.836 1.00 15.21 O ATOM 299 CB PHE A 21 -0.036 12.316 -6.481 1.00 44.12 C ATOM 300 CG PHE A 21 -1.178 13.080 -7.088 1.00 63.31 C ATOM 301 CD1 PHE A 21 -1.385 13.070 -8.458 1.00 12.14 C ATOM 302 CD2 PHE A 21 -2.044 13.809 -6.288 1.00 64.50 C ATOM 303 CE1 PHE A 21 -2.435 13.773 -9.020 1.00 31.34 C ATOM 304 CE2 PHE A 21 -3.096 14.512 -6.843 1.00 64.23 C ATOM 305 CZ PHE A 21 -3.291 14.495 -8.211 1.00 32.32 C ATOM 0 H PHE A 21 2.383 11.125 -6.424 1.00 43.11 H new ATOM 0 HA PHE A 21 1.245 13.549 -7.690 1.00 3.51 H new ATOM 0 HB2 PHE A 21 -0.078 11.282 -6.824 1.00 44.12 H new ATOM 0 HB3 PHE A 21 -0.157 12.297 -5.398 1.00 44.12 H new ATOM 0 HD1 PHE A 21 -0.719 12.507 -9.094 1.00 12.14 H new ATOM 0 HD2 PHE A 21 -1.895 13.828 -5.219 1.00 64.50 H new ATOM 0 HE1 PHE A 21 -2.586 13.758 -10.089 1.00 31.34 H new ATOM 0 HE2 PHE A 21 -3.765 15.074 -6.208 1.00 64.23 H new ATOM 0 HZ PHE A 21 -4.112 15.045 -8.647 1.00 32.32 H new HETATM 315 N NH2 A 22 3.359 13.903 -5.562 1.00 55.14 N TER 318 NH2 A 22