USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=2 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 K(o=-2,f=-7.4!) USER MOD Single : A 20 HIS : no HE2:sc= -0.816 X(o=-0.82,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.885 -17.062 2.396 1.00 3.03 N ATOM 2 CA GLY A 1 -3.547 -17.400 1.150 1.00 54.24 C ATOM 3 C GLY A 1 -3.768 -16.190 0.263 1.00 71.52 C ATOM 4 O GLY A 1 -2.889 -15.810 -0.510 1.00 40.44 O ATOM 0 H1 GLY A 1 -2.757 -17.923 2.966 1.00 3.03 H new ATOM 0 H2 GLY A 1 -1.956 -16.641 2.192 1.00 3.03 H new ATOM 0 H3 GLY A 1 -3.466 -16.380 2.924 1.00 3.03 H new ATOM 0 HA2 GLY A 1 -2.949 -18.136 0.613 1.00 54.24 H new ATOM 0 HA3 GLY A 1 -4.507 -17.867 1.368 1.00 54.24 H new ATOM 10 N LEU A 2 -4.945 -15.586 0.374 1.00 53.11 N ATOM 11 CA LEU A 2 -5.281 -14.412 -0.426 1.00 33.33 C ATOM 12 C LEU A 2 -4.680 -13.149 0.182 1.00 61.32 C ATOM 13 O LEU A 2 -3.856 -12.479 -0.442 1.00 34.44 O ATOM 14 CB LEU A 2 -6.799 -14.265 -0.539 1.00 51.33 C ATOM 15 CG LEU A 2 -7.339 -13.929 -1.930 1.00 20.35 C ATOM 16 CD1 LEU A 2 -7.314 -15.159 -2.823 1.00 71.04 C ATOM 17 CD2 LEU A 2 -8.750 -13.368 -1.833 1.00 13.52 C ATOM 0 H LEU A 2 -5.683 -15.889 1.010 1.00 53.11 H new ATOM 0 HA LEU A 2 -4.860 -14.549 -1.422 1.00 33.33 H new ATOM 0 HB2 LEU A 2 -7.260 -15.195 -0.207 1.00 51.33 H new ATOM 0 HB3 LEU A 2 -7.121 -13.486 0.152 1.00 51.33 H new ATOM 0 HG LEU A 2 -6.697 -13.169 -2.374 1.00 20.35 H new ATOM 0 HD11 LEU A 2 -7.702 -14.901 -3.809 1.00 71.04 H new ATOM 0 HD12 LEU A 2 -6.289 -15.518 -2.919 1.00 71.04 H new ATOM 0 HD13 LEU A 2 -7.933 -15.941 -2.383 1.00 71.04 H new ATOM 0 HD21 LEU A 2 -9.118 -13.135 -2.832 1.00 13.52 H new ATOM 0 HD22 LEU A 2 -9.404 -14.106 -1.369 1.00 13.52 H new ATOM 0 HD23 LEU A 2 -8.740 -12.461 -1.229 1.00 13.52 H new ATOM 29 N PHE A 3 -5.095 -12.831 1.403 1.00 10.30 N ATOM 30 CA PHE A 3 -4.596 -11.649 2.096 1.00 2.14 C ATOM 31 C PHE A 3 -3.075 -11.691 2.218 1.00 34.33 C ATOM 32 O PHE A 3 -2.418 -10.653 2.280 1.00 44.32 O ATOM 33 CB PHE A 3 -5.228 -11.542 3.486 1.00 72.55 C ATOM 34 CG PHE A 3 -5.924 -10.234 3.729 1.00 33.33 C ATOM 35 CD1 PHE A 3 -5.231 -9.150 4.243 1.00 40.52 C ATOM 36 CD2 PHE A 3 -7.273 -10.088 3.444 1.00 70.22 C ATOM 37 CE1 PHE A 3 -5.869 -7.945 4.467 1.00 40.51 C ATOM 38 CE2 PHE A 3 -7.916 -8.885 3.666 1.00 42.04 C ATOM 39 CZ PHE A 3 -7.213 -7.812 4.179 1.00 74.10 C ATOM 0 H PHE A 3 -5.776 -13.375 1.933 1.00 10.30 H new ATOM 0 HA PHE A 3 -4.872 -10.772 1.511 1.00 2.14 H new ATOM 0 HB2 PHE A 3 -5.943 -12.354 3.615 1.00 72.55 H new ATOM 0 HB3 PHE A 3 -4.453 -11.678 4.240 1.00 72.55 H new ATOM 0 HD1 PHE A 3 -4.180 -9.248 4.471 1.00 40.52 H new ATOM 0 HD2 PHE A 3 -7.828 -10.924 3.044 1.00 70.22 H new ATOM 0 HE1 PHE A 3 -5.317 -7.108 4.867 1.00 40.51 H new ATOM 0 HE2 PHE A 3 -8.967 -8.784 3.439 1.00 42.04 H new ATOM 0 HZ PHE A 3 -7.714 -6.871 4.354 1.00 74.10 H new ATOM 49 N GLY A 4 -2.524 -12.900 2.254 1.00 4.21 N ATOM 50 CA GLY A 4 -1.085 -13.056 2.369 1.00 32.22 C ATOM 51 C GLY A 4 -0.330 -12.241 1.340 1.00 43.42 C ATOM 52 O GLY A 4 0.788 -11.789 1.592 1.00 0.31 O ATOM 0 H GLY A 4 -3.048 -13.774 2.206 1.00 4.21 H new ATOM 0 HA2 GLY A 4 -0.769 -12.757 3.368 1.00 32.22 H new ATOM 0 HA3 GLY A 4 -0.827 -14.109 2.255 1.00 32.22 H new ATOM 56 N VAL A 5 -0.939 -12.052 0.173 1.00 20.24 N ATOM 57 CA VAL A 5 -0.316 -11.286 -0.899 1.00 41.33 C ATOM 58 C VAL A 5 -0.814 -9.845 -0.908 1.00 21.44 C ATOM 59 O VAL A 5 -0.144 -8.947 -1.419 1.00 23.00 O ATOM 60 CB VAL A 5 -0.592 -11.920 -2.275 1.00 44.32 C ATOM 61 CG1 VAL A 5 0.037 -11.088 -3.383 1.00 12.21 C ATOM 62 CG2 VAL A 5 -0.077 -13.351 -2.315 1.00 34.23 C ATOM 0 H VAL A 5 -1.863 -12.419 -0.053 1.00 20.24 H new ATOM 0 HA VAL A 5 0.758 -11.295 -0.711 1.00 41.33 H new ATOM 0 HB VAL A 5 -1.670 -11.941 -2.436 1.00 44.32 H new ATOM 0 HG11 VAL A 5 -0.169 -11.552 -4.348 1.00 12.21 H new ATOM 0 HG12 VAL A 5 -0.384 -10.083 -3.367 1.00 12.21 H new ATOM 0 HG13 VAL A 5 1.115 -11.033 -3.229 1.00 12.21 H new ATOM 0 HG21 VAL A 5 -0.280 -13.784 -3.295 1.00 34.23 H new ATOM 0 HG22 VAL A 5 0.998 -13.356 -2.132 1.00 34.23 H new ATOM 0 HG23 VAL A 5 -0.579 -13.940 -1.547 1.00 34.23 H new ATOM 72 N LEU A 6 -1.995 -9.631 -0.336 1.00 45.22 N ATOM 73 CA LEU A 6 -2.584 -8.297 -0.276 1.00 23.13 C ATOM 74 C LEU A 6 -1.610 -7.298 0.339 1.00 21.35 C ATOM 75 O LEU A 6 -1.659 -6.105 0.044 1.00 13.35 O ATOM 76 CB LEU A 6 -3.881 -8.328 0.534 1.00 24.34 C ATOM 77 CG LEU A 6 -5.165 -8.562 -0.262 1.00 4.55 C ATOM 78 CD1 LEU A 6 -6.358 -8.684 0.673 1.00 53.11 C ATOM 79 CD2 LEU A 6 -5.382 -7.437 -1.263 1.00 54.22 C ATOM 0 H LEU A 6 -2.562 -10.363 0.092 1.00 45.22 H new ATOM 0 HA LEU A 6 -2.806 -7.978 -1.294 1.00 23.13 H new ATOM 0 HB2 LEU A 6 -3.797 -9.111 1.287 1.00 24.34 H new ATOM 0 HB3 LEU A 6 -3.975 -7.382 1.067 1.00 24.34 H new ATOM 0 HG LEU A 6 -5.064 -9.498 -0.812 1.00 4.55 H new ATOM 0 HD11 LEU A 6 -7.263 -8.850 0.088 1.00 53.11 H new ATOM 0 HD12 LEU A 6 -6.205 -9.524 1.351 1.00 53.11 H new ATOM 0 HD13 LEU A 6 -6.463 -7.766 1.251 1.00 53.11 H new ATOM 0 HD21 LEU A 6 -6.300 -7.619 -1.821 1.00 54.22 H new ATOM 0 HD22 LEU A 6 -5.462 -6.488 -0.732 1.00 54.22 H new ATOM 0 HD23 LEU A 6 -4.539 -7.397 -1.953 1.00 54.22 H new ATOM 91 N ALA A 7 -0.722 -7.795 1.195 1.00 32.52 N ATOM 92 CA ALA A 7 0.266 -6.947 1.849 1.00 24.12 C ATOM 93 C ALA A 7 1.157 -6.252 0.825 1.00 71.03 C ATOM 94 O ALA A 7 1.705 -5.181 1.087 1.00 53.44 O ATOM 95 CB ALA A 7 1.110 -7.767 2.815 1.00 52.13 C ATOM 0 H ALA A 7 -0.667 -8.781 1.451 1.00 32.52 H new ATOM 0 HA ALA A 7 -0.266 -6.179 2.410 1.00 24.12 H new ATOM 0 HB1 ALA A 7 1.844 -7.120 3.296 1.00 52.13 H new ATOM 0 HB2 ALA A 7 0.466 -8.212 3.573 1.00 52.13 H new ATOM 0 HB3 ALA A 7 1.625 -8.556 2.268 1.00 52.13 H new ATOM 101 N LYS A 8 1.300 -6.869 -0.343 1.00 54.14 N ATOM 102 CA LYS A 8 2.124 -6.311 -1.409 1.00 4.01 C ATOM 103 C LYS A 8 1.551 -4.987 -1.903 1.00 14.11 C ATOM 104 O LYS A 8 2.232 -4.220 -2.585 1.00 13.14 O ATOM 105 CB LYS A 8 2.227 -7.300 -2.572 1.00 44.45 C ATOM 106 CG LYS A 8 3.627 -7.410 -3.154 1.00 1.22 C ATOM 107 CD LYS A 8 3.710 -6.773 -4.532 1.00 34.44 C ATOM 108 CE LYS A 8 5.144 -6.717 -5.034 1.00 25.13 C ATOM 109 NZ LYS A 8 5.611 -5.315 -5.223 1.00 53.21 N ATOM 0 H LYS A 8 0.855 -7.757 -0.576 1.00 54.14 H new ATOM 0 HA LYS A 8 3.120 -6.128 -1.006 1.00 4.01 H new ATOM 0 HB2 LYS A 8 1.906 -8.284 -2.231 1.00 44.45 H new ATOM 0 HB3 LYS A 8 1.538 -6.995 -3.360 1.00 44.45 H new ATOM 0 HG2 LYS A 8 4.339 -6.927 -2.485 1.00 1.22 H new ATOM 0 HG3 LYS A 8 3.913 -8.460 -3.220 1.00 1.22 H new ATOM 0 HD2 LYS A 8 3.099 -7.341 -5.234 1.00 34.44 H new ATOM 0 HD3 LYS A 8 3.297 -5.765 -4.494 1.00 34.44 H new ATOM 0 HE2 LYS A 8 5.797 -7.225 -4.325 1.00 25.13 H new ATOM 0 HE3 LYS A 8 5.219 -7.255 -5.979 1.00 25.13 H new ATOM 0 HZ1 LYS A 8 6.593 -5.319 -5.566 1.00 53.21 H new ATOM 0 HZ2 LYS A 8 5.003 -4.838 -5.919 1.00 53.21 H new ATOM 0 HZ3 LYS A 8 5.563 -4.808 -4.316 1.00 53.21 H new ATOM 123 N VAL A 9 0.295 -4.723 -1.553 1.00 44.53 N ATOM 124 CA VAL A 9 -0.368 -3.490 -1.959 1.00 22.32 C ATOM 125 C VAL A 9 -1.201 -2.913 -0.819 1.00 63.42 C ATOM 126 O VAL A 9 -2.372 -2.581 -0.999 1.00 63.33 O ATOM 127 CB VAL A 9 -1.277 -3.717 -3.181 1.00 72.00 C ATOM 128 CG1 VAL A 9 -2.425 -4.651 -2.826 1.00 64.04 C ATOM 129 CG2 VAL A 9 -1.802 -2.390 -3.708 1.00 71.24 C ATOM 0 H VAL A 9 -0.283 -5.347 -0.989 1.00 44.53 H new ATOM 0 HA VAL A 9 0.417 -2.782 -2.226 1.00 22.32 H new ATOM 0 HB VAL A 9 -0.688 -4.187 -3.968 1.00 72.00 H new ATOM 0 HG11 VAL A 9 -3.057 -4.800 -3.702 1.00 64.04 H new ATOM 0 HG12 VAL A 9 -2.025 -5.611 -2.499 1.00 64.04 H new ATOM 0 HG13 VAL A 9 -3.016 -4.212 -2.022 1.00 64.04 H new ATOM 0 HG21 VAL A 9 -2.443 -2.569 -4.572 1.00 71.24 H new ATOM 0 HG22 VAL A 9 -2.376 -1.890 -2.928 1.00 71.24 H new ATOM 0 HG23 VAL A 9 -0.964 -1.758 -4.003 1.00 71.24 H new ATOM 139 N ALA A 10 -0.587 -2.797 0.355 1.00 54.24 N ATOM 140 CA ALA A 10 -1.271 -2.258 1.523 1.00 15.34 C ATOM 141 C ALA A 10 -0.296 -2.030 2.673 1.00 32.45 C ATOM 142 O ALA A 10 0.039 -2.986 3.344 1.00 65.15 O ATOM 143 CB ALA A 10 -2.392 -3.192 1.956 1.00 24.13 C ATOM 0 H ALA A 10 0.382 -3.069 0.521 1.00 54.24 H new ATOM 0 HA ALA A 10 -1.701 -1.295 1.249 1.00 15.34 H new ATOM 0 HB1 ALA A 10 -2.894 -2.777 2.830 1.00 24.13 H new ATOM 0 HB2 ALA A 10 -3.109 -3.301 1.143 1.00 24.13 H new ATOM 0 HB3 ALA A 10 -1.976 -4.168 2.206 1.00 24.13 H new HETATM 149 N I4G A 11 0.184 -0.578 2.882 1.00 1.43 N HETATM 150 CB I4G A 11 -0.263 0.535 2.033 1.00 61.14 C HETATM 151 CG I4G A 11 -1.510 1.242 2.623 1.00 71.24 C HETATM 152 CD1 I4G A 11 -2.427 0.243 3.368 1.00 65.42 C HETATM 153 CD2 I4G A 11 -1.069 2.361 3.587 1.00 44.14 C HETATM 154 CA I4G A 11 1.220 -0.206 3.862 1.00 23.02 C HETATM 155 C I4G A 11 2.400 0.538 3.286 1.00 74.31 C HETATM 156 O I4G A 11 2.965 1.445 3.897 1.00 12.34 O ATOM 168 N HIS A 12 2.756 0.158 2.063 1.00 43.11 N ATOM 169 CA HIS A 12 3.855 0.802 1.353 1.00 22.40 C ATOM 170 C HIS A 12 3.359 1.475 0.078 1.00 74.13 C ATOM 171 O HIS A 12 4.095 2.217 -0.573 1.00 32.41 O ATOM 172 CB HIS A 12 4.940 -0.221 1.015 1.00 74.33 C ATOM 173 CG HIS A 12 4.398 -1.568 0.643 1.00 43.50 C ATOM 174 ND1 HIS A 12 4.864 -2.744 1.192 1.00 14.42 N ATOM 175 CD2 HIS A 12 3.423 -1.921 -0.227 1.00 2.40 C ATOM 176 CE1 HIS A 12 4.198 -3.762 0.675 1.00 43.24 C ATOM 177 NE2 HIS A 12 3.319 -3.289 -0.189 1.00 32.11 N ATOM 0 H HIS A 12 2.300 -0.592 1.544 1.00 43.11 H new ATOM 0 HA HIS A 12 4.277 1.567 2.005 1.00 22.40 H new ATOM 0 HB2 HIS A 12 5.543 0.160 0.190 1.00 74.33 H new ATOM 0 HB3 HIS A 12 5.605 -0.330 1.872 1.00 74.33 H new ATOM 0 HD1 HIS A 12 5.606 -2.817 1.888 1.00 14.42 H new ATOM 0 HD2 HIS A 12 2.836 -1.251 -0.838 1.00 2.40 H new ATOM 0 HE1 HIS A 12 4.348 -4.804 0.918 1.00 43.24 H new ATOM 185 N VAL A 13 2.105 1.211 -0.275 1.00 53.32 N ATOM 186 CA VAL A 13 1.508 1.791 -1.473 1.00 43.13 C ATOM 187 C VAL A 13 1.545 3.314 -1.422 1.00 44.23 C ATOM 188 O VAL A 13 1.996 3.968 -2.363 1.00 74.44 O ATOM 189 CB VAL A 13 0.051 1.329 -1.655 1.00 42.21 C ATOM 190 CG1 VAL A 13 -0.528 1.885 -2.947 1.00 50.14 C ATOM 191 CG2 VAL A 13 -0.032 -0.190 -1.634 1.00 13.13 C ATOM 0 H VAL A 13 1.482 0.599 0.252 1.00 53.32 H new ATOM 0 HA VAL A 13 2.099 1.444 -2.321 1.00 43.13 H new ATOM 0 HB VAL A 13 -0.541 1.714 -0.825 1.00 42.21 H new ATOM 0 HG11 VAL A 13 -1.559 1.548 -3.059 1.00 50.14 H new ATOM 0 HG12 VAL A 13 -0.504 2.974 -2.917 1.00 50.14 H new ATOM 0 HG13 VAL A 13 0.063 1.532 -3.792 1.00 50.14 H new ATOM 0 HG21 VAL A 13 -1.069 -0.500 -1.764 1.00 13.13 H new ATOM 0 HG22 VAL A 13 0.573 -0.599 -2.443 1.00 13.13 H new ATOM 0 HG23 VAL A 13 0.341 -0.562 -0.679 1.00 13.13 H new ATOM 201 N VAL A 14 1.067 3.875 -0.315 1.00 43.23 N ATOM 202 CA VAL A 14 1.046 5.323 -0.140 1.00 55.21 C ATOM 203 C VAL A 14 2.420 5.928 -0.399 1.00 45.22 C ATOM 204 O VAL A 14 2.534 7.041 -0.911 1.00 20.12 O ATOM 205 CB VAL A 14 0.586 5.709 1.279 1.00 53.43 C ATOM 206 CG1 VAL A 14 0.624 7.219 1.459 1.00 3.13 C ATOM 207 CG2 VAL A 14 -0.808 5.166 1.553 1.00 55.22 C ATOM 0 H VAL A 14 0.689 3.349 0.473 1.00 43.23 H new ATOM 0 HA VAL A 14 0.336 5.720 -0.865 1.00 55.21 H new ATOM 0 HB VAL A 14 1.272 5.263 1.999 1.00 53.43 H new ATOM 0 HG11 VAL A 14 0.296 7.474 2.467 1.00 3.13 H new ATOM 0 HG12 VAL A 14 1.642 7.578 1.307 1.00 3.13 H new ATOM 0 HG13 VAL A 14 -0.039 7.689 0.732 1.00 3.13 H new ATOM 0 HG21 VAL A 14 -1.117 5.448 2.560 1.00 55.22 H new ATOM 0 HG22 VAL A 14 -1.509 5.581 0.829 1.00 55.22 H new ATOM 0 HG23 VAL A 14 -0.799 4.079 1.467 1.00 55.22 H new ATOM 217 N GLY A 15 3.465 5.185 -0.043 1.00 42.20 N ATOM 218 CA GLY A 15 4.819 5.666 -0.246 1.00 60.23 C ATOM 219 C GLY A 15 5.141 5.895 -1.709 1.00 52.45 C ATOM 220 O GLY A 15 5.999 6.711 -2.043 1.00 24.14 O ATOM 0 H GLY A 15 3.397 4.260 0.382 1.00 42.20 H new ATOM 0 HA2 GLY A 15 4.956 6.598 0.303 1.00 60.23 H new ATOM 0 HA3 GLY A 15 5.523 4.945 0.169 1.00 60.23 H new ATOM 224 N ALA A 16 4.450 5.173 -2.586 1.00 2.13 N ATOM 225 CA ALA A 16 4.666 5.303 -4.021 1.00 61.31 C ATOM 226 C ALA A 16 3.672 6.280 -4.640 1.00 31.00 C ATOM 227 O ALA A 16 4.056 7.181 -5.387 1.00 72.31 O ATOM 228 CB ALA A 16 4.562 3.943 -4.695 1.00 51.24 C ATOM 0 H ALA A 16 3.736 4.492 -2.327 1.00 2.13 H new ATOM 0 HA ALA A 16 5.669 5.699 -4.178 1.00 61.31 H new ATOM 0 HB1 ALA A 16 4.725 4.055 -5.767 1.00 51.24 H new ATOM 0 HB2 ALA A 16 5.316 3.273 -4.281 1.00 51.24 H new ATOM 0 HB3 ALA A 16 3.570 3.525 -4.521 1.00 51.24 H new ATOM 234 N ILE A 17 2.395 6.095 -4.325 1.00 12.31 N ATOM 235 CA ILE A 17 1.346 6.961 -4.850 1.00 44.24 C ATOM 236 C ILE A 17 1.622 8.423 -4.515 1.00 11.45 C ATOM 237 O ILE A 17 1.342 9.317 -5.314 1.00 62.31 O ATOM 238 CB ILE A 17 -0.037 6.571 -4.297 1.00 21.25 C ATOM 239 CG1 ILE A 17 -0.361 5.119 -4.651 1.00 63.33 C ATOM 240 CG2 ILE A 17 -1.108 7.507 -4.838 1.00 22.42 C ATOM 241 CD1 ILE A 17 -1.680 4.639 -4.087 1.00 70.42 C ATOM 0 H ILE A 17 2.061 5.354 -3.709 1.00 12.31 H new ATOM 0 HA ILE A 17 1.343 6.833 -5.932 1.00 44.24 H new ATOM 0 HB ILE A 17 -0.017 6.664 -3.211 1.00 21.25 H new ATOM 0 HG12 ILE A 17 -0.379 5.013 -5.736 1.00 63.33 H new ATOM 0 HG13 ILE A 17 0.438 4.476 -4.281 1.00 63.33 H new ATOM 0 HG21 ILE A 17 -2.080 7.218 -4.438 1.00 22.42 H new ATOM 0 HG22 ILE A 17 -0.882 8.530 -4.538 1.00 22.42 H new ATOM 0 HG23 ILE A 17 -1.130 7.444 -5.926 1.00 22.42 H new ATOM 0 HD11 ILE A 17 -1.844 3.601 -4.378 1.00 70.42 H new ATOM 0 HD12 ILE A 17 -1.659 4.712 -3.000 1.00 70.42 H new ATOM 0 HD13 ILE A 17 -2.489 5.257 -4.477 1.00 70.42 H new ATOM 253 N ALA A 18 2.173 8.659 -3.329 1.00 22.11 N ATOM 254 CA ALA A 18 2.490 10.012 -2.890 1.00 65.41 C ATOM 255 C ALA A 18 3.697 10.565 -3.642 1.00 12.13 C ATOM 256 O ALA A 18 3.971 11.763 -3.594 1.00 45.34 O ATOM 257 CB ALA A 18 2.746 10.033 -1.390 1.00 3.14 C ATOM 0 H ALA A 18 2.409 7.931 -2.655 1.00 22.11 H new ATOM 0 HA ALA A 18 1.634 10.649 -3.111 1.00 65.41 H new ATOM 0 HB1 ALA A 18 2.982 11.050 -1.075 1.00 3.14 H new ATOM 0 HB2 ALA A 18 1.856 9.687 -0.864 1.00 3.14 H new ATOM 0 HB3 ALA A 18 3.584 9.377 -1.155 1.00 3.14 H new ATOM 263 N GLU A 19 4.411 9.683 -4.334 1.00 2.43 N ATOM 264 CA GLU A 19 5.589 10.085 -5.094 1.00 42.55 C ATOM 265 C GLU A 19 5.189 10.838 -6.360 1.00 75.35 C ATOM 266 O GLU A 19 5.692 11.927 -6.635 1.00 63.33 O ATOM 267 CB GLU A 19 6.430 8.861 -5.459 1.00 51.14 C ATOM 268 CG GLU A 19 7.905 9.170 -5.649 1.00 64.41 C ATOM 269 CD GLU A 19 8.618 9.441 -4.338 1.00 53.33 C ATOM 270 OE1 GLU A 19 7.958 9.383 -3.280 1.00 54.22 O ATOM 271 OE2 GLU A 19 9.837 9.711 -4.371 1.00 62.41 O ATOM 0 H GLU A 19 4.195 8.687 -4.384 1.00 2.43 H new ATOM 0 HA GLU A 19 6.183 10.751 -4.469 1.00 42.55 H new ATOM 0 HB2 GLU A 19 6.323 8.111 -4.676 1.00 51.14 H new ATOM 0 HB3 GLU A 19 6.038 8.422 -6.377 1.00 51.14 H new ATOM 0 HG2 GLU A 19 8.386 8.332 -6.153 1.00 64.41 H new ATOM 0 HG3 GLU A 19 8.010 10.037 -6.301 1.00 64.41 H new ATOM 278 N HIS A 20 4.279 10.246 -7.130 1.00 31.22 N ATOM 279 CA HIS A 20 3.810 10.859 -8.367 1.00 45.32 C ATOM 280 C HIS A 20 2.807 11.972 -8.077 1.00 71.12 C ATOM 281 O HIS A 20 2.620 12.880 -8.887 1.00 25.31 O ATOM 282 CB HIS A 20 3.173 9.805 -9.274 1.00 14.34 C ATOM 283 CG HIS A 20 1.714 9.592 -9.009 1.00 70.25 C ATOM 284 ND1 HIS A 20 0.720 10.262 -9.690 1.00 42.13 N ATOM 285 CD2 HIS A 20 1.084 8.775 -8.134 1.00 14.14 C ATOM 286 CE1 HIS A 20 -0.459 9.869 -9.244 1.00 60.10 C ATOM 287 NE2 HIS A 20 -0.266 8.966 -8.299 1.00 32.01 N ATOM 0 H HIS A 20 3.853 9.344 -6.918 1.00 31.22 H new ATOM 0 HA HIS A 20 4.670 11.294 -8.876 1.00 45.32 H new ATOM 0 HB2 HIS A 20 3.306 10.104 -10.314 1.00 14.34 H new ATOM 0 HB3 HIS A 20 3.700 8.859 -9.145 1.00 14.34 H new ATOM 0 HD1 HIS A 20 0.872 10.954 -10.424 1.00 42.13 H new ATOM 0 HD2 HIS A 20 1.555 8.099 -7.436 1.00 14.14 H new ATOM 0 HE1 HIS A 20 -1.417 10.225 -9.592 1.00 60.10 H new ATOM 295 N PHE A 21 2.163 11.893 -6.917 1.00 72.03 N ATOM 296 CA PHE A 21 1.178 12.892 -6.521 1.00 74.43 C ATOM 297 C PHE A 21 1.643 13.655 -5.285 1.00 24.02 C ATOM 298 O PHE A 21 0.867 14.039 -4.444 1.00 40.54 O ATOM 299 CB PHE A 21 -0.172 12.226 -6.244 1.00 35.23 C ATOM 300 CG PHE A 21 -1.340 12.978 -6.816 1.00 22.31 C ATOM 301 CD1 PHE A 21 -1.540 13.037 -8.185 1.00 24.31 C ATOM 302 CD2 PHE A 21 -2.238 13.626 -5.983 1.00 22.31 C ATOM 303 CE1 PHE A 21 -2.614 13.728 -8.714 1.00 41.33 C ATOM 304 CE2 PHE A 21 -3.314 14.318 -6.505 1.00 51.12 C ATOM 305 CZ PHE A 21 -3.502 14.370 -7.873 1.00 62.41 C ATOM 0 H PHE A 21 2.306 11.148 -6.235 1.00 72.03 H new ATOM 0 HA PHE A 21 1.065 13.600 -7.342 1.00 74.43 H new ATOM 0 HB2 PHE A 21 -0.162 11.217 -6.657 1.00 35.23 H new ATOM 0 HB3 PHE A 21 -0.306 12.128 -5.167 1.00 35.23 H new ATOM 0 HD1 PHE A 21 -0.849 12.537 -8.847 1.00 24.31 H new ATOM 0 HD2 PHE A 21 -2.095 13.590 -4.913 1.00 22.31 H new ATOM 0 HE1 PHE A 21 -2.759 13.766 -9.784 1.00 41.33 H new ATOM 0 HE2 PHE A 21 -4.007 14.818 -5.845 1.00 51.12 H new ATOM 0 HZ PHE A 21 -4.341 14.911 -8.284 1.00 62.41 H new HETATM 315 N NH2 A 22 3.136 13.901 -5.174 1.00 61.03 N TER 318 NH2 A 22