USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 158 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+ -114:sc= 0.082 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=-0.094) USER MOD Single : A 20 HIS : no HD1:sc= -0.0381 X(o=-0.038,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.875 -0.315 -2.499 1.00 40.14 N ATOM 2 CA GLY A 1 -2.824 0.297 -3.411 1.00 44.41 C ATOM 3 C GLY A 1 -2.366 1.658 -3.897 1.00 5.34 C ATOM 4 O GLY A 1 -1.418 2.232 -3.358 1.00 22.55 O ATOM 0 H1 GLY A 1 -1.471 -1.166 -2.939 1.00 40.14 H new ATOM 0 H2 GLY A 1 -1.113 0.360 -2.286 1.00 40.14 H new ATOM 0 H3 GLY A 1 -2.361 -0.578 -1.618 1.00 40.14 H new ATOM 0 HA2 GLY A 1 -2.975 -0.360 -4.268 1.00 44.41 H new ATOM 0 HA3 GLY A 1 -3.788 0.398 -2.913 1.00 44.41 H new ATOM 8 N LEU A 2 -3.038 2.177 -4.918 1.00 45.04 N ATOM 9 CA LEU A 2 -2.693 3.479 -5.478 1.00 51.34 C ATOM 10 C LEU A 2 -3.269 4.607 -4.628 1.00 40.23 C ATOM 11 O LEU A 2 -2.907 5.772 -4.796 1.00 54.12 O ATOM 12 CB LEU A 2 -3.210 3.592 -6.914 1.00 12.13 C ATOM 13 CG LEU A 2 -2.941 2.391 -7.820 1.00 72.44 C ATOM 14 CD1 LEU A 2 -4.133 1.445 -7.821 1.00 45.34 C ATOM 15 CD2 LEU A 2 -2.622 2.851 -9.235 1.00 51.02 C ATOM 0 H LEU A 2 -3.825 1.716 -5.375 1.00 45.04 H new ATOM 0 HA LEU A 2 -1.607 3.569 -5.481 1.00 51.34 H new ATOM 0 HB2 LEU A 2 -4.286 3.762 -6.879 1.00 12.13 H new ATOM 0 HB3 LEU A 2 -2.763 4.474 -7.372 1.00 12.13 H new ATOM 0 HG LEU A 2 -2.077 1.853 -7.431 1.00 72.44 H new ATOM 0 HD11 LEU A 2 -3.923 0.596 -8.472 1.00 45.34 H new ATOM 0 HD12 LEU A 2 -4.316 1.089 -6.807 1.00 45.34 H new ATOM 0 HD13 LEU A 2 -5.015 1.972 -8.185 1.00 45.34 H new ATOM 0 HD21 LEU A 2 -2.433 1.983 -9.866 1.00 51.02 H new ATOM 0 HD22 LEU A 2 -3.467 3.413 -9.634 1.00 51.02 H new ATOM 0 HD23 LEU A 2 -1.737 3.488 -9.220 1.00 51.02 H new ATOM 27 N PHE A 3 -4.166 4.253 -3.714 1.00 5.25 N ATOM 28 CA PHE A 3 -4.791 5.235 -2.836 1.00 2.45 C ATOM 29 C PHE A 3 -3.736 6.064 -2.109 1.00 0.45 C ATOM 30 O PHE A 3 -3.979 7.212 -1.739 1.00 11.40 O ATOM 31 CB PHE A 3 -5.697 4.538 -1.819 1.00 54.21 C ATOM 32 CG PHE A 3 -7.143 4.510 -2.226 1.00 20.52 C ATOM 33 CD1 PHE A 3 -7.506 4.169 -3.519 1.00 22.31 C ATOM 34 CD2 PHE A 3 -8.139 4.823 -1.315 1.00 70.21 C ATOM 35 CE1 PHE A 3 -8.835 4.142 -3.896 1.00 12.41 C ATOM 36 CE2 PHE A 3 -9.470 4.798 -1.686 1.00 73.32 C ATOM 37 CZ PHE A 3 -9.819 4.456 -2.978 1.00 43.01 C ATOM 0 H PHE A 3 -4.476 3.293 -3.562 1.00 5.25 H new ATOM 0 HA PHE A 3 -5.393 5.904 -3.451 1.00 2.45 H new ATOM 0 HB2 PHE A 3 -5.348 3.515 -1.674 1.00 54.21 H new ATOM 0 HB3 PHE A 3 -5.608 5.044 -0.858 1.00 54.21 H new ATOM 0 HD1 PHE A 3 -6.741 3.921 -4.240 1.00 22.31 H new ATOM 0 HD2 PHE A 3 -7.872 5.090 -0.303 1.00 70.21 H new ATOM 0 HE1 PHE A 3 -9.105 3.876 -4.907 1.00 12.41 H new ATOM 0 HE2 PHE A 3 -10.236 5.046 -0.967 1.00 73.32 H new ATOM 0 HZ PHE A 3 -10.859 4.434 -3.270 1.00 43.01 H new ATOM 47 N GLY A 4 -2.562 5.473 -1.906 1.00 75.34 N ATOM 48 CA GLY A 4 -1.488 6.170 -1.224 1.00 70.20 C ATOM 49 C GLY A 4 -0.542 6.861 -2.186 1.00 72.31 C ATOM 50 O GLY A 4 0.245 7.718 -1.786 1.00 3.21 O ATOM 0 H GLY A 4 -2.336 4.523 -2.202 1.00 75.34 H new ATOM 0 HA2 GLY A 4 -1.913 6.908 -0.544 1.00 70.20 H new ATOM 0 HA3 GLY A 4 -0.928 5.461 -0.615 1.00 70.20 H new ATOM 54 N VAL A 5 -0.618 6.486 -3.459 1.00 44.13 N ATOM 55 CA VAL A 5 0.239 7.075 -4.482 1.00 11.24 C ATOM 56 C VAL A 5 -0.445 8.259 -5.156 1.00 3.42 C ATOM 57 O VAL A 5 0.217 9.158 -5.677 1.00 50.03 O ATOM 58 CB VAL A 5 0.625 6.040 -5.555 1.00 2.21 C ATOM 59 CG1 VAL A 5 1.676 6.612 -6.495 1.00 34.02 C ATOM 60 CG2 VAL A 5 1.122 4.758 -4.904 1.00 14.11 C ATOM 0 H VAL A 5 -1.264 5.777 -3.807 1.00 44.13 H new ATOM 0 HA VAL A 5 1.143 7.419 -3.979 1.00 11.24 H new ATOM 0 HB VAL A 5 -0.262 5.802 -6.142 1.00 2.21 H new ATOM 0 HG11 VAL A 5 1.936 5.867 -7.246 1.00 34.02 H new ATOM 0 HG12 VAL A 5 1.279 7.500 -6.987 1.00 34.02 H new ATOM 0 HG13 VAL A 5 2.566 6.880 -5.926 1.00 34.02 H new ATOM 0 HG21 VAL A 5 1.390 4.038 -5.677 1.00 14.11 H new ATOM 0 HG22 VAL A 5 1.997 4.976 -4.292 1.00 14.11 H new ATOM 0 HG23 VAL A 5 0.335 4.340 -4.276 1.00 14.11 H new ATOM 70 N LEU A 6 -1.773 8.255 -5.142 1.00 30.13 N ATOM 71 CA LEU A 6 -2.548 9.330 -5.752 1.00 33.25 C ATOM 72 C LEU A 6 -2.378 10.632 -4.976 1.00 4.01 C ATOM 73 O LEU A 6 -2.341 11.714 -5.561 1.00 4.11 O ATOM 74 CB LEU A 6 -4.028 8.948 -5.810 1.00 34.11 C ATOM 75 CG LEU A 6 -4.641 8.848 -7.207 1.00 52.13 C ATOM 76 CD1 LEU A 6 -6.089 8.391 -7.124 1.00 32.23 C ATOM 77 CD2 LEU A 6 -4.543 10.184 -7.930 1.00 24.15 C ATOM 0 H LEU A 6 -2.336 7.519 -4.715 1.00 30.13 H new ATOM 0 HA LEU A 6 -2.177 9.482 -6.766 1.00 33.25 H new ATOM 0 HB2 LEU A 6 -4.155 7.988 -5.310 1.00 34.11 H new ATOM 0 HB3 LEU A 6 -4.595 9.683 -5.238 1.00 34.11 H new ATOM 0 HG LEU A 6 -4.080 8.107 -7.776 1.00 52.13 H new ATOM 0 HD11 LEU A 6 -6.508 8.326 -8.128 1.00 32.23 H new ATOM 0 HD12 LEU A 6 -6.135 7.412 -6.647 1.00 32.23 H new ATOM 0 HD13 LEU A 6 -6.664 9.107 -6.537 1.00 32.23 H new ATOM 0 HD21 LEU A 6 -4.984 10.094 -8.923 1.00 24.15 H new ATOM 0 HD22 LEU A 6 -5.079 10.945 -7.363 1.00 24.15 H new ATOM 0 HD23 LEU A 6 -3.496 10.471 -8.023 1.00 24.15 H new ATOM 89 N ALA A 7 -2.272 10.519 -3.656 1.00 1.10 N ATOM 90 CA ALA A 7 -2.101 11.687 -2.801 1.00 24.14 C ATOM 91 C ALA A 7 -0.810 12.427 -3.134 1.00 63.11 C ATOM 92 O ALA A 7 -0.698 13.633 -2.914 1.00 15.21 O ATOM 93 CB ALA A 7 -2.112 11.275 -1.336 1.00 64.51 C ATOM 0 H ALA A 7 -2.302 9.631 -3.156 1.00 1.10 H new ATOM 0 HA ALA A 7 -2.935 12.365 -2.983 1.00 24.14 H new ATOM 0 HB1 ALA A 7 -1.983 12.157 -0.709 1.00 64.51 H new ATOM 0 HB2 ALA A 7 -3.063 10.797 -1.100 1.00 64.51 H new ATOM 0 HB3 ALA A 7 -1.298 10.575 -1.149 1.00 64.51 H new ATOM 99 N LYS A 8 0.165 11.697 -3.666 1.00 31.12 N ATOM 100 CA LYS A 8 1.449 12.283 -4.031 1.00 11.43 C ATOM 101 C LYS A 8 1.351 13.022 -5.362 1.00 23.41 C ATOM 102 O LYS A 8 2.112 13.953 -5.624 1.00 4.11 O ATOM 103 CB LYS A 8 2.523 11.197 -4.115 1.00 64.05 C ATOM 104 CG LYS A 8 3.488 11.202 -2.942 1.00 14.21 C ATOM 105 CD LYS A 8 4.899 11.552 -3.382 1.00 4.15 C ATOM 106 CE LYS A 8 5.649 10.325 -3.877 1.00 22.23 C ATOM 107 NZ LYS A 8 6.582 9.792 -2.846 1.00 24.32 N ATOM 0 H LYS A 8 0.090 10.697 -3.854 1.00 31.12 H new ATOM 0 HA LYS A 8 1.726 13.000 -3.258 1.00 11.43 H new ATOM 0 HB2 LYS A 8 2.038 10.222 -4.171 1.00 64.05 H new ATOM 0 HB3 LYS A 8 3.087 11.326 -5.039 1.00 64.05 H new ATOM 0 HG2 LYS A 8 3.150 11.920 -2.195 1.00 14.21 H new ATOM 0 HG3 LYS A 8 3.487 10.222 -2.465 1.00 14.21 H new ATOM 0 HD2 LYS A 8 4.859 12.300 -4.174 1.00 4.15 H new ATOM 0 HD3 LYS A 8 5.441 11.999 -2.549 1.00 4.15 H new ATOM 0 HE2 LYS A 8 4.934 9.550 -4.155 1.00 22.23 H new ATOM 0 HE3 LYS A 8 6.209 10.580 -4.777 1.00 22.23 H new ATOM 0 HZ1 LYS A 8 7.074 8.956 -3.222 1.00 24.32 H new ATOM 0 HZ2 LYS A 8 7.280 10.522 -2.598 1.00 24.32 H new ATOM 0 HZ3 LYS A 8 6.045 9.525 -1.997 1.00 24.32 H new ATOM 121 N VAL A 9 0.409 12.600 -6.199 1.00 52.54 N ATOM 122 CA VAL A 9 0.210 13.224 -7.502 1.00 60.44 C ATOM 123 C VAL A 9 -0.267 14.664 -7.356 1.00 35.12 C ATOM 124 O VAL A 9 0.015 15.512 -8.202 1.00 25.42 O ATOM 125 CB VAL A 9 -0.810 12.440 -8.350 1.00 31.15 C ATOM 126 CG1 VAL A 9 -0.928 13.046 -9.739 1.00 53.35 C ATOM 127 CG2 VAL A 9 -0.419 10.972 -8.431 1.00 1.13 C ATOM 0 H VAL A 9 -0.228 11.829 -5.998 1.00 52.54 H new ATOM 0 HA VAL A 9 1.176 13.215 -8.007 1.00 60.44 H new ATOM 0 HB VAL A 9 -1.785 12.507 -7.867 1.00 31.15 H new ATOM 0 HG11 VAL A 9 -1.653 12.479 -10.323 1.00 53.35 H new ATOM 0 HG12 VAL A 9 -1.258 14.082 -9.657 1.00 53.35 H new ATOM 0 HG13 VAL A 9 0.043 13.013 -10.234 1.00 53.35 H new ATOM 0 HG21 VAL A 9 -1.150 10.433 -9.034 1.00 1.13 H new ATOM 0 HG22 VAL A 9 0.566 10.883 -8.890 1.00 1.13 H new ATOM 0 HG23 VAL A 9 -0.392 10.547 -7.428 1.00 1.13 H new ATOM 137 N ALA A 10 -0.993 14.934 -6.276 1.00 31.14 N ATOM 138 CA ALA A 10 -1.508 16.273 -6.016 1.00 71.42 C ATOM 139 C ALA A 10 -0.373 17.284 -5.898 1.00 50.14 C ATOM 140 O ALA A 10 -0.584 18.488 -6.045 1.00 62.43 O ATOM 141 CB ALA A 10 -2.355 16.277 -4.752 1.00 24.41 C ATOM 0 H ALA A 10 -1.238 14.243 -5.567 1.00 31.14 H new ATOM 0 HA ALA A 10 -2.133 16.565 -6.860 1.00 71.42 H new ATOM 0 HB1 ALA A 10 -2.733 17.283 -4.570 1.00 24.41 H new ATOM 0 HB2 ALA A 10 -3.193 15.591 -4.874 1.00 24.41 H new ATOM 0 HB3 ALA A 10 -1.746 15.960 -3.905 1.00 24.41 H new ATOM 147 N ALA A 11 0.831 16.788 -5.632 1.00 35.43 N ATOM 148 CA ALA A 11 1.999 17.648 -5.495 1.00 51.44 C ATOM 149 C ALA A 11 2.532 18.070 -6.860 1.00 64.14 C ATOM 150 O ALA A 11 3.486 18.844 -6.954 1.00 33.04 O ATOM 151 CB ALA A 11 3.085 16.942 -4.697 1.00 72.14 C ATOM 0 H ALA A 11 1.023 15.794 -5.507 1.00 35.43 H new ATOM 0 HA ALA A 11 1.697 18.547 -4.958 1.00 51.44 H new ATOM 0 HB1 ALA A 11 3.951 17.597 -4.603 1.00 72.14 H new ATOM 0 HB2 ALA A 11 2.706 16.697 -3.705 1.00 72.14 H new ATOM 0 HB3 ALA A 11 3.377 16.026 -5.211 1.00 72.14 H new ATOM 157 N HIS A 12 1.912 17.555 -7.918 1.00 3.53 N ATOM 158 CA HIS A 12 2.326 17.879 -9.279 1.00 35.04 C ATOM 159 C HIS A 12 1.204 18.586 -10.034 1.00 34.55 C ATOM 160 O HIS A 12 0.400 17.907 -10.643 1.00 31.34 O ATOM 161 CB HIS A 12 2.737 16.609 -10.025 1.00 2.45 C ATOM 162 CG HIS A 12 4.190 16.572 -10.387 1.00 0.12 C ATOM 163 ND1 HIS A 12 4.800 17.542 -11.154 1.00 15.41 N ATOM 164 CD2 HIS A 12 5.156 15.674 -10.081 1.00 51.50 C ATOM 165 CE1 HIS A 12 6.077 17.242 -11.306 1.00 1.32 C ATOM 166 NE2 HIS A 12 6.319 16.114 -10.664 1.00 21.40 N ATOM 0 H HIS A 12 1.122 16.912 -7.859 1.00 3.53 H new ATOM 0 HA HIS A 12 3.182 18.551 -9.222 1.00 35.04 H new ATOM 0 HB2 HIS A 12 2.503 15.742 -9.407 1.00 2.45 H new ATOM 0 HB3 HIS A 12 2.142 16.523 -10.934 1.00 2.45 H new ATOM 0 HD2 HIS A 12 5.035 14.779 -9.489 1.00 51.50 H new ATOM 0 HE1 HIS A 12 6.800 17.821 -11.861 1.00 1.32 H new ATOM 0 HE2 HIS A 12 7.223 15.645 -10.610 1.00 21.40 H new HETATM 174 N I4G A 13 1.192 20.127 -9.952 1.00 3.12 N HETATM 175 CB I4G A 13 2.197 20.888 -9.196 1.00 12.34 C HETATM 176 CG I4G A 13 3.533 21.003 -9.972 1.00 23.20 C HETATM 177 CD1 I4G A 13 3.482 22.138 -11.023 1.00 74.10 C HETATM 178 CD2 I4G A 13 4.689 21.261 -8.986 1.00 5.43 C HETATM 179 CA I4G A 13 0.110 20.955 -10.514 1.00 21.41 C HETATM 180 C I4G A 13 -0.684 20.297 -11.616 1.00 33.44 C HETATM 181 O I4G A 13 -0.146 19.669 -12.528 1.00 21.13 O ATOM 193 N VAL A 14 -1.999 20.475 -11.539 1.00 13.42 N ATOM 194 CA VAL A 14 -2.905 19.933 -12.545 1.00 4.12 C ATOM 195 C VAL A 14 -4.072 20.880 -12.802 1.00 25.05 C ATOM 196 O VAL A 14 -5.234 20.496 -12.681 1.00 52.14 O ATOM 197 CB VAL A 14 -3.456 18.559 -12.121 1.00 15.01 C ATOM 198 CG1 VAL A 14 -4.165 17.885 -13.286 1.00 40.31 C ATOM 199 CG2 VAL A 14 -2.338 17.678 -11.585 1.00 42.32 C ATOM 0 H VAL A 14 -2.461 20.991 -10.790 1.00 13.42 H new ATOM 0 HA VAL A 14 -2.327 19.817 -13.462 1.00 4.12 H new ATOM 0 HB VAL A 14 -4.183 18.710 -11.323 1.00 15.01 H new ATOM 0 HG11 VAL A 14 -4.548 16.915 -12.967 1.00 40.31 H new ATOM 0 HG12 VAL A 14 -4.993 18.510 -13.619 1.00 40.31 H new ATOM 0 HG13 VAL A 14 -3.463 17.746 -14.108 1.00 40.31 H new ATOM 0 HG21 VAL A 14 -2.746 16.711 -11.290 1.00 42.32 H new ATOM 0 HG22 VAL A 14 -1.586 17.533 -12.360 1.00 42.32 H new ATOM 0 HG23 VAL A 14 -1.880 18.157 -10.720 1.00 42.32 H new ATOM 209 N GLY A 15 -3.753 22.121 -13.157 1.00 4.14 N ATOM 210 CA GLY A 15 -4.786 23.104 -13.425 1.00 45.44 C ATOM 211 C GLY A 15 -5.199 23.127 -14.884 1.00 31.05 C ATOM 212 O GLY A 15 -6.327 22.769 -15.221 1.00 51.23 O ATOM 0 H GLY A 15 -2.798 22.463 -13.264 1.00 4.14 H new ATOM 0 HA2 GLY A 15 -5.658 22.888 -12.807 1.00 45.44 H new ATOM 0 HA3 GLY A 15 -4.427 24.092 -13.136 1.00 45.44 H new ATOM 216 N ALA A 16 -4.285 23.550 -15.750 1.00 4.31 N ATOM 217 CA ALA A 16 -4.560 23.618 -17.180 1.00 12.04 C ATOM 218 C ALA A 16 -5.109 22.293 -17.696 1.00 74.42 C ATOM 219 O ALA A 16 -6.004 22.268 -18.542 1.00 14.24 O ATOM 220 CB ALA A 16 -3.301 24.003 -17.942 1.00 51.02 C ATOM 0 H ALA A 16 -3.347 23.851 -15.486 1.00 4.31 H new ATOM 0 HA ALA A 16 -5.318 24.384 -17.343 1.00 12.04 H new ATOM 0 HB1 ALA A 16 -3.521 24.050 -19.008 1.00 51.02 H new ATOM 0 HB2 ALA A 16 -2.953 24.978 -17.600 1.00 51.02 H new ATOM 0 HB3 ALA A 16 -2.526 23.258 -17.764 1.00 51.02 H new ATOM 226 N ILE A 17 -4.567 21.193 -17.184 1.00 35.04 N ATOM 227 CA ILE A 17 -5.004 19.864 -17.594 1.00 12.24 C ATOM 228 C ILE A 17 -6.501 19.682 -17.364 1.00 3.12 C ATOM 229 O ILE A 17 -7.197 19.087 -18.185 1.00 52.04 O ATOM 230 CB ILE A 17 -4.242 18.762 -16.835 1.00 21.13 C ATOM 231 CG1 ILE A 17 -2.733 18.941 -17.012 1.00 23.22 C ATOM 232 CG2 ILE A 17 -4.678 17.387 -17.318 1.00 53.14 C ATOM 233 CD1 ILE A 17 -1.910 17.951 -16.218 1.00 64.41 C ATOM 0 H ILE A 17 -3.825 21.196 -16.485 1.00 35.04 H new ATOM 0 HA ILE A 17 -4.789 19.776 -18.659 1.00 12.24 H new ATOM 0 HB ILE A 17 -4.477 18.844 -15.774 1.00 21.13 H new ATOM 0 HG12 ILE A 17 -2.485 18.842 -18.069 1.00 23.22 H new ATOM 0 HG13 ILE A 17 -2.458 19.952 -16.713 1.00 23.22 H new ATOM 0 HG21 ILE A 17 -4.130 16.619 -16.772 1.00 53.14 H new ATOM 0 HG22 ILE A 17 -5.747 17.263 -17.145 1.00 53.14 H new ATOM 0 HG23 ILE A 17 -4.470 17.293 -18.384 1.00 53.14 H new ATOM 0 HD11 ILE A 17 -0.850 18.137 -16.392 1.00 64.41 H new ATOM 0 HD12 ILE A 17 -2.129 18.064 -15.156 1.00 64.41 H new ATOM 0 HD13 ILE A 17 -2.157 16.937 -16.533 1.00 64.41 H new ATOM 245 N ALA A 18 -6.989 20.200 -16.242 1.00 2.34 N ATOM 246 CA ALA A 18 -8.403 20.099 -15.905 1.00 74.42 C ATOM 247 C ALA A 18 -9.256 20.924 -16.863 1.00 72.41 C ATOM 248 O ALA A 18 -10.416 20.598 -17.112 1.00 54.22 O ATOM 249 CB ALA A 18 -8.638 20.544 -14.469 1.00 41.14 C ATOM 0 H ALA A 18 -6.425 20.694 -15.550 1.00 2.34 H new ATOM 0 HA ALA A 18 -8.700 19.055 -16.003 1.00 74.42 H new ATOM 0 HB1 ALA A 18 -9.699 20.463 -14.232 1.00 41.14 H new ATOM 0 HB2 ALA A 18 -8.066 19.909 -13.793 1.00 41.14 H new ATOM 0 HB3 ALA A 18 -8.318 21.579 -14.352 1.00 41.14 H new ATOM 255 N GLU A 19 -8.673 21.993 -17.396 1.00 71.22 N ATOM 256 CA GLU A 19 -9.382 22.865 -18.326 1.00 23.34 C ATOM 257 C GLU A 19 -9.506 22.210 -19.698 1.00 52.15 C ATOM 258 O GLU A 19 -10.374 22.570 -20.494 1.00 54.41 O ATOM 259 CB GLU A 19 -8.659 24.207 -18.452 1.00 44.23 C ATOM 260 CG GLU A 19 -9.569 25.409 -18.264 1.00 51.13 C ATOM 261 CD GLU A 19 -9.893 26.106 -19.572 1.00 4.14 C ATOM 262 OE1 GLU A 19 -10.857 25.686 -20.244 1.00 74.22 O ATOM 263 OE2 GLU A 19 -9.182 27.071 -19.922 1.00 64.20 O ATOM 0 H GLU A 19 -7.713 22.276 -17.200 1.00 71.22 H new ATOM 0 HA GLU A 19 -10.384 23.036 -17.933 1.00 23.34 H new ATOM 0 HB2 GLU A 19 -7.858 24.249 -17.714 1.00 44.23 H new ATOM 0 HB3 GLU A 19 -8.190 24.267 -19.434 1.00 44.23 H new ATOM 0 HG2 GLU A 19 -10.496 25.088 -17.789 1.00 51.13 H new ATOM 0 HG3 GLU A 19 -9.093 26.118 -17.587 1.00 51.13 H new ATOM 270 N HIS A 20 -8.632 21.246 -19.970 1.00 3.45 N ATOM 271 CA HIS A 20 -8.643 20.541 -21.246 1.00 70.30 C ATOM 272 C HIS A 20 -9.762 19.504 -21.284 1.00 22.02 C ATOM 273 O HIS A 20 -10.271 19.164 -22.352 1.00 22.40 O ATOM 274 CB HIS A 20 -7.295 19.862 -21.490 1.00 3.24 C ATOM 275 CG HIS A 20 -6.193 20.821 -21.820 1.00 4.13 C ATOM 276 ND1 HIS A 20 -6.371 21.924 -22.628 1.00 73.45 N ATOM 277 CD2 HIS A 20 -4.892 20.839 -21.444 1.00 34.02 C ATOM 278 CE1 HIS A 20 -5.228 22.577 -22.737 1.00 53.11 C ATOM 279 NE2 HIS A 20 -4.315 21.940 -22.027 1.00 61.22 N ATOM 0 H HIS A 20 -7.907 20.935 -19.323 1.00 3.45 H new ATOM 0 HA HIS A 20 -8.821 21.272 -22.035 1.00 70.30 H new ATOM 0 HB2 HIS A 20 -7.018 19.294 -20.602 1.00 3.24 H new ATOM 0 HB3 HIS A 20 -7.400 19.147 -22.306 1.00 3.24 H new ATOM 0 HD2 HIS A 20 -4.400 20.121 -20.805 1.00 34.02 H new ATOM 0 HE1 HIS A 20 -5.068 23.479 -23.309 1.00 53.11 H new ATOM 0 HE2 HIS A 20 -3.339 22.220 -21.928 1.00 61.22 H new ATOM 287 N PHE A 21 -10.139 19.005 -20.111 1.00 73.05 N ATOM 288 CA PHE A 21 -11.196 18.006 -20.011 1.00 35.43 C ATOM 289 C PHE A 21 -12.545 18.666 -19.742 1.00 15.21 C ATOM 290 O PHE A 21 -13.559 18.020 -19.634 1.00 12.15 O ATOM 291 CB PHE A 21 -10.876 17.004 -18.900 1.00 31.44 C ATOM 292 CG PHE A 21 -10.121 15.797 -19.380 1.00 2.43 C ATOM 293 CD1 PHE A 21 -10.785 14.744 -19.986 1.00 71.33 C ATOM 294 CD2 PHE A 21 -8.746 15.717 -19.224 1.00 13.13 C ATOM 295 CE1 PHE A 21 -10.093 13.632 -20.430 1.00 10.45 C ATOM 296 CE2 PHE A 21 -8.049 14.609 -19.665 1.00 61.43 C ATOM 297 CZ PHE A 21 -8.723 13.564 -20.268 1.00 11.42 C ATOM 0 H PHE A 21 -9.728 19.276 -19.217 1.00 73.05 H new ATOM 0 HA PHE A 21 -11.253 17.478 -20.963 1.00 35.43 H new ATOM 0 HB2 PHE A 21 -10.292 17.504 -18.128 1.00 31.44 H new ATOM 0 HB3 PHE A 21 -11.807 16.679 -18.435 1.00 31.44 H new ATOM 0 HD1 PHE A 21 -11.856 14.792 -20.114 1.00 71.33 H new ATOM 0 HD2 PHE A 21 -8.214 16.530 -18.752 1.00 13.13 H new ATOM 0 HE1 PHE A 21 -10.623 12.818 -20.903 1.00 10.45 H new ATOM 0 HE2 PHE A 21 -6.978 14.559 -19.539 1.00 61.43 H new ATOM 0 HZ PHE A 21 -8.180 12.696 -20.612 1.00 11.42 H new HETATM 307 N NH2 A 22 -12.537 20.178 -19.619 1.00 2.34 N TER 310 NH2 A 22