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+ -121:sc= 0.094 (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=-0.087) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.852 1.560 -1.517 1.00 24.32 N ATOM 2 CA GLY A 1 -2.785 1.415 -2.959 1.00 42.12 C ATOM 3 C GLY A 1 -2.136 2.608 -3.632 1.00 5.30 C ATOM 4 O GLY A 1 -1.632 3.510 -2.962 1.00 3.54 O ATOM 0 H1 GLY A 1 -2.340 0.775 -1.065 1.00 24.32 H new ATOM 0 H2 GLY A 1 -2.417 2.463 -1.238 1.00 24.32 H new ATOM 0 H3 GLY A 1 -3.846 1.546 -1.213 1.00 24.32 H new ATOM 0 HA2 GLY A 1 -2.224 0.513 -3.205 1.00 42.12 H new ATOM 0 HA3 GLY A 1 -3.792 1.282 -3.355 1.00 42.12 H new ATOM 8 N LEU A 2 -2.145 2.614 -4.960 1.00 70.13 N ATOM 9 CA LEU A 2 -1.551 3.705 -5.725 1.00 61.11 C ATOM 10 C LEU A 2 -2.576 4.802 -5.996 1.00 21.44 C ATOM 11 O LEU A 2 -2.226 5.901 -6.424 1.00 44.32 O ATOM 12 CB LEU A 2 -0.988 3.180 -7.047 1.00 60.10 C ATOM 13 CG LEU A 2 -0.145 1.907 -6.959 1.00 42.32 C ATOM 14 CD1 LEU A 2 -1.025 0.674 -7.090 1.00 62.11 C ATOM 15 CD2 LEU A 2 0.937 1.909 -8.030 1.00 13.23 C ATOM 0 H LEU A 2 -2.557 1.875 -5.530 1.00 70.13 H new ATOM 0 HA LEU A 2 -0.739 4.130 -5.134 1.00 61.11 H new ATOM 0 HB2 LEU A 2 -1.821 2.994 -7.725 1.00 60.10 H new ATOM 0 HB3 LEU A 2 -0.379 3.965 -7.497 1.00 60.10 H new ATOM 0 HG LEU A 2 0.338 1.881 -5.982 1.00 42.32 H new ATOM 0 HD11 LEU A 2 -0.408 -0.222 -7.025 1.00 62.11 H new ATOM 0 HD12 LEU A 2 -1.762 0.666 -6.287 1.00 62.11 H new ATOM 0 HD13 LEU A 2 -1.537 0.693 -8.052 1.00 62.11 H new ATOM 0 HD21 LEU A 2 1.527 0.996 -7.953 1.00 13.23 H new ATOM 0 HD22 LEU A 2 0.474 1.959 -9.015 1.00 13.23 H new ATOM 0 HD23 LEU A 2 1.586 2.773 -7.890 1.00 13.23 H new ATOM 27 N PHE A 3 -3.844 4.495 -5.740 1.00 43.45 N ATOM 28 CA PHE A 3 -4.920 5.455 -5.955 1.00 51.42 C ATOM 29 C PHE A 3 -4.636 6.764 -5.222 1.00 75.55 C ATOM 30 O PHE A 3 -5.095 7.829 -5.632 1.00 10.21 O ATOM 31 CB PHE A 3 -6.254 4.872 -5.483 1.00 42.33 C ATOM 32 CG PHE A 3 -7.064 4.258 -6.589 1.00 12.41 C ATOM 33 CD1 PHE A 3 -6.469 3.424 -7.521 1.00 43.22 C ATOM 34 CD2 PHE A 3 -8.422 4.515 -6.695 1.00 64.04 C ATOM 35 CE1 PHE A 3 -7.212 2.859 -8.540 1.00 31.31 C ATOM 36 CE2 PHE A 3 -9.170 3.952 -7.712 1.00 33.12 C ATOM 37 CZ PHE A 3 -8.565 3.122 -8.635 1.00 23.24 C ATOM 0 H PHE A 3 -4.151 3.590 -5.384 1.00 43.45 H new ATOM 0 HA PHE A 3 -4.980 5.663 -7.023 1.00 51.42 H new ATOM 0 HB2 PHE A 3 -6.062 4.116 -4.721 1.00 42.33 H new ATOM 0 HB3 PHE A 3 -6.839 5.661 -5.010 1.00 42.33 H new ATOM 0 HD1 PHE A 3 -5.412 3.213 -7.451 1.00 43.22 H new ATOM 0 HD2 PHE A 3 -8.901 5.162 -5.975 1.00 64.04 H new ATOM 0 HE1 PHE A 3 -6.735 2.212 -9.262 1.00 31.31 H new ATOM 0 HE2 PHE A 3 -10.227 4.161 -7.785 1.00 33.12 H new ATOM 0 HZ PHE A 3 -9.148 2.680 -9.429 1.00 23.24 H new ATOM 47 N GLY A 4 -3.877 6.673 -4.135 1.00 3.21 N ATOM 48 CA GLY A 4 -3.545 7.855 -3.361 1.00 51.55 C ATOM 49 C GLY A 4 -2.219 8.464 -3.772 1.00 24.52 C ATOM 50 O GLY A 4 -1.918 9.606 -3.427 1.00 51.50 O ATOM 0 H GLY A 4 -3.486 5.802 -3.776 1.00 3.21 H new ATOM 0 HA2 GLY A 4 -4.334 8.597 -3.480 1.00 51.55 H new ATOM 0 HA3 GLY A 4 -3.509 7.595 -2.303 1.00 51.55 H new ATOM 54 N VAL A 5 -1.421 7.697 -4.509 1.00 50.43 N ATOM 55 CA VAL A 5 -0.119 8.167 -4.967 1.00 23.04 C ATOM 56 C VAL A 5 -0.227 8.852 -6.324 1.00 71.34 C ATOM 57 O VAL A 5 0.600 9.695 -6.675 1.00 32.31 O ATOM 58 CB VAL A 5 0.892 7.009 -5.067 1.00 71.02 C ATOM 59 CG1 VAL A 5 2.289 7.542 -5.346 1.00 71.13 C ATOM 60 CG2 VAL A 5 0.875 6.175 -3.795 1.00 13.42 C ATOM 0 H VAL A 5 -1.654 6.748 -4.801 1.00 50.43 H new ATOM 0 HA VAL A 5 0.235 8.886 -4.229 1.00 23.04 H new ATOM 0 HB VAL A 5 0.601 6.367 -5.899 1.00 71.02 H new ATOM 0 HG11 VAL A 5 2.989 6.709 -5.413 1.00 71.13 H new ATOM 0 HG12 VAL A 5 2.287 8.092 -6.287 1.00 71.13 H new ATOM 0 HG13 VAL A 5 2.593 8.207 -4.538 1.00 71.13 H new ATOM 0 HG21 VAL A 5 1.595 5.362 -3.884 1.00 13.42 H new ATOM 0 HG22 VAL A 5 1.140 6.803 -2.944 1.00 13.42 H new ATOM 0 HG23 VAL A 5 -0.122 5.762 -3.644 1.00 13.42 H new ATOM 70 N LEU A 6 -1.252 8.485 -7.086 1.00 32.35 N ATOM 71 CA LEU A 6 -1.470 9.064 -8.406 1.00 53.05 C ATOM 72 C LEU A 6 -2.305 10.337 -8.312 1.00 2.34 C ATOM 73 O LEU A 6 -2.114 11.275 -9.085 1.00 54.13 O ATOM 74 CB LEU A 6 -2.164 8.053 -9.320 1.00 74.44 C ATOM 75 CG LEU A 6 -1.391 7.638 -10.573 1.00 10.33 C ATOM 76 CD1 LEU A 6 -1.393 6.125 -10.725 1.00 3.11 C ATOM 77 CD2 LEU A 6 -1.982 8.301 -11.808 1.00 53.03 C ATOM 0 H LEU A 6 -1.945 7.789 -6.812 1.00 32.35 H new ATOM 0 HA LEU A 6 -0.498 9.319 -8.828 1.00 53.05 H new ATOM 0 HB2 LEU A 6 -2.381 7.157 -8.738 1.00 74.44 H new ATOM 0 HB3 LEU A 6 -3.121 8.472 -9.630 1.00 74.44 H new ATOM 0 HG LEU A 6 -0.358 7.970 -10.466 1.00 10.33 H new ATOM 0 HD11 LEU A 6 -0.838 5.849 -11.622 1.00 3.11 H new ATOM 0 HD12 LEU A 6 -0.922 5.671 -9.853 1.00 3.11 H new ATOM 0 HD13 LEU A 6 -2.420 5.769 -10.809 1.00 3.11 H new ATOM 0 HD21 LEU A 6 -1.420 7.994 -12.690 1.00 53.03 H new ATOM 0 HD22 LEU A 6 -3.024 8.000 -11.919 1.00 53.03 H new ATOM 0 HD23 LEU A 6 -1.927 9.384 -11.701 1.00 53.03 H new ATOM 89 N ALA A 7 -3.229 10.363 -7.356 1.00 45.44 N ATOM 90 CA ALA A 7 -4.089 11.523 -7.157 1.00 71.14 C ATOM 91 C ALA A 7 -3.323 12.670 -6.509 1.00 4.54 C ATOM 92 O ALA A 7 -3.597 13.842 -6.771 1.00 72.54 O ATOM 93 CB ALA A 7 -5.295 11.146 -6.310 1.00 74.34 C ATOM 0 H ALA A 7 -3.401 9.594 -6.708 1.00 45.44 H new ATOM 0 HA ALA A 7 -4.436 11.859 -8.134 1.00 71.14 H new ATOM 0 HB1 ALA A 7 -5.929 12.022 -6.169 1.00 74.34 H new ATOM 0 HB2 ALA A 7 -5.863 10.364 -6.814 1.00 74.34 H new ATOM 0 HB3 ALA A 7 -4.958 10.782 -5.339 1.00 74.34 H new ATOM 99 N LYS A 8 -2.360 12.327 -5.659 1.00 15.41 N ATOM 100 CA LYS A 8 -1.553 13.328 -4.972 1.00 0.41 C ATOM 101 C LYS A 8 -0.773 14.177 -5.971 1.00 13.52 C ATOM 102 O LYS A 8 -0.417 15.321 -5.684 1.00 72.44 O ATOM 103 CB LYS A 8 -0.586 12.652 -3.997 1.00 52.31 C ATOM 104 CG LYS A 8 0.504 11.846 -4.682 1.00 75.02 C ATOM 105 CD LYS A 8 1.866 12.500 -4.522 1.00 14.21 C ATOM 106 CE LYS A 8 2.230 13.336 -5.740 1.00 35.53 C ATOM 107 NZ LYS A 8 3.703 13.399 -5.949 1.00 14.14 N ATOM 0 H LYS A 8 -2.120 11.363 -5.430 1.00 15.41 H new ATOM 0 HA LYS A 8 -2.225 13.980 -4.414 1.00 0.41 H new ATOM 0 HB2 LYS A 8 -0.123 13.414 -3.370 1.00 52.31 H new ATOM 0 HB3 LYS A 8 -1.151 11.995 -3.335 1.00 52.31 H new ATOM 0 HG2 LYS A 8 0.531 10.840 -4.263 1.00 75.02 H new ATOM 0 HG3 LYS A 8 0.271 11.744 -5.742 1.00 75.02 H new ATOM 0 HD2 LYS A 8 1.866 13.131 -3.633 1.00 14.21 H new ATOM 0 HD3 LYS A 8 2.624 11.732 -4.367 1.00 14.21 H new ATOM 0 HE2 LYS A 8 1.755 12.914 -6.626 1.00 35.53 H new ATOM 0 HE3 LYS A 8 1.837 14.345 -5.618 1.00 35.53 H new ATOM 0 HZ1 LYS A 8 3.910 13.977 -6.788 1.00 14.14 H new ATOM 0 HZ2 LYS A 8 4.154 13.825 -5.115 1.00 14.14 H new ATOM 0 HZ3 LYS A 8 4.075 12.438 -6.090 1.00 14.14 H new ATOM 121 N VAL A 9 -0.512 13.612 -7.145 1.00 32.41 N ATOM 122 CA VAL A 9 0.223 14.318 -8.187 1.00 71.24 C ATOM 123 C VAL A 9 -0.518 15.576 -8.626 1.00 5.34 C ATOM 124 O VAL A 9 0.098 16.561 -9.032 1.00 2.44 O ATOM 125 CB VAL A 9 0.457 13.419 -9.416 1.00 41.01 C ATOM 126 CG1 VAL A 9 1.311 14.138 -10.449 1.00 41.30 C ATOM 127 CG2 VAL A 9 1.102 12.106 -9.000 1.00 24.21 C ATOM 0 H VAL A 9 -0.799 12.667 -7.398 1.00 32.41 H new ATOM 0 HA VAL A 9 1.187 14.597 -7.761 1.00 71.24 H new ATOM 0 HB VAL A 9 -0.508 13.196 -9.870 1.00 41.01 H new ATOM 0 HG11 VAL A 9 1.466 13.487 -11.310 1.00 41.30 H new ATOM 0 HG12 VAL A 9 0.805 15.049 -10.769 1.00 41.30 H new ATOM 0 HG13 VAL A 9 2.275 14.394 -10.010 1.00 41.30 H new ATOM 0 HG21 VAL A 9 1.260 11.483 -9.880 1.00 24.21 H new ATOM 0 HG22 VAL A 9 2.060 12.307 -8.521 1.00 24.21 H new ATOM 0 HG23 VAL A 9 0.449 11.585 -8.300 1.00 24.21 H new ATOM 137 N ALA A 10 -1.843 15.536 -8.540 1.00 52.22 N ATOM 138 CA ALA A 10 -2.668 16.674 -8.925 1.00 52.35 C ATOM 139 C ALA A 10 -2.335 17.903 -8.086 1.00 52.10 C ATOM 140 O ALA A 10 -2.638 19.031 -8.473 1.00 10.32 O ATOM 141 CB ALA A 10 -4.143 16.326 -8.792 1.00 73.15 C ATOM 0 H ALA A 10 -2.368 14.728 -8.207 1.00 52.22 H new ATOM 0 HA ALA A 10 -2.454 16.909 -9.968 1.00 52.35 H new ATOM 0 HB1 ALA A 10 -4.747 17.185 -9.083 1.00 73.15 H new ATOM 0 HB2 ALA A 10 -4.377 15.481 -9.440 1.00 73.15 H new ATOM 0 HB3 ALA A 10 -4.363 16.062 -7.758 1.00 73.15 H new ATOM 147 N ALA A 11 -1.711 17.676 -6.935 1.00 42.10 N ATOM 148 CA ALA A 11 -1.336 18.765 -6.042 1.00 4.03 C ATOM 149 C ALA A 11 -0.057 19.448 -6.515 1.00 52.15 C ATOM 150 O ALA A 11 0.403 20.417 -5.909 1.00 75.54 O ATOM 151 CB ALA A 11 -1.165 18.247 -4.621 1.00 45.33 C ATOM 0 H ALA A 11 -1.455 16.748 -6.599 1.00 42.10 H new ATOM 0 HA ALA A 11 -2.137 19.504 -6.054 1.00 4.03 H new ATOM 0 HB1 ALA A 11 -0.885 19.071 -3.965 1.00 45.33 H new ATOM 0 HB2 ALA A 11 -2.103 17.812 -4.277 1.00 45.33 H new ATOM 0 HB3 ALA A 11 -0.384 17.487 -4.602 1.00 45.33 H new ATOM 157 N HIS A 12 0.514 18.937 -7.602 1.00 14.31 N ATOM 158 CA HIS A 12 1.740 19.499 -8.157 1.00 21.31 C ATOM 159 C HIS A 12 1.511 20.008 -9.577 1.00 15.24 C ATOM 160 O HIS A 12 1.669 19.235 -10.501 1.00 31.21 O ATOM 161 CB HIS A 12 2.853 18.451 -8.152 1.00 63.45 C ATOM 162 CG HIS A 12 3.996 18.794 -7.247 1.00 51.32 C ATOM 163 ND1 HIS A 12 4.729 19.956 -7.369 1.00 24.44 N ATOM 164 CD2 HIS A 12 4.529 18.122 -6.200 1.00 51.12 C ATOM 165 CE1 HIS A 12 5.665 19.982 -6.437 1.00 3.13 C ATOM 166 NE2 HIS A 12 5.565 18.881 -5.714 1.00 11.11 N ATOM 0 H HIS A 12 0.147 18.135 -8.115 1.00 14.31 H new ATOM 0 HA HIS A 12 2.040 20.341 -7.533 1.00 21.31 H new ATOM 0 HB2 HIS A 12 2.435 17.491 -7.848 1.00 63.45 H new ATOM 0 HB3 HIS A 12 3.229 18.328 -9.168 1.00 63.45 H new ATOM 0 HD2 HIS A 12 4.201 17.167 -5.818 1.00 51.12 H new ATOM 0 HE1 HIS A 12 6.389 20.770 -6.291 1.00 3.13 H new ATOM 0 HE2 HIS A 12 6.160 18.635 -4.923 1.00 11.11 H new HETATM 174 N I4G A 13 1.089 21.487 -9.710 1.00 44.43 N HETATM 175 CB I4G A 13 0.915 22.370 -8.548 1.00 42.32 C HETATM 176 CG I4G A 13 2.268 22.944 -8.056 1.00 24.41 C HETATM 177 CD1 I4G A 13 3.158 23.390 -9.241 1.00 64.11 C HETATM 178 CD2 I4G A 13 2.018 24.140 -7.116 1.00 73.24 C HETATM 179 CA I4G A 13 0.705 22.102 -10.994 1.00 25.33 C HETATM 180 C I4G A 13 -0.719 21.841 -11.420 1.00 44.44 C HETATM 181 O I4G A 13 -1.190 20.705 -11.475 1.00 41.43 O ATOM 193 N VAL A 14 -1.407 22.927 -11.760 1.00 22.14 N ATOM 194 CA VAL A 14 -2.785 22.843 -12.227 1.00 53.11 C ATOM 195 C VAL A 14 -2.842 22.597 -13.731 1.00 23.24 C ATOM 196 O VAL A 14 -3.916 22.598 -14.331 1.00 3.44 O ATOM 197 CB VAL A 14 -3.568 24.128 -11.899 1.00 14.13 C ATOM 198 CG1 VAL A 14 -5.064 23.894 -12.043 1.00 73.41 C ATOM 199 CG2 VAL A 14 -3.229 24.615 -10.498 1.00 34.21 C ATOM 0 H VAL A 14 -1.032 23.875 -11.721 1.00 22.14 H new ATOM 0 HA VAL A 14 -3.245 22.003 -11.706 1.00 53.11 H new ATOM 0 HB VAL A 14 -3.276 24.902 -12.609 1.00 14.13 H new ATOM 0 HG11 VAL A 14 -5.600 24.813 -11.807 1.00 73.41 H new ATOM 0 HG12 VAL A 14 -5.289 23.595 -13.067 1.00 73.41 H new ATOM 0 HG13 VAL A 14 -5.377 23.106 -11.358 1.00 73.41 H new ATOM 0 HG21 VAL A 14 -3.791 25.524 -10.283 1.00 34.21 H new ATOM 0 HG22 VAL A 14 -3.491 23.846 -9.772 1.00 34.21 H new ATOM 0 HG23 VAL A 14 -2.161 24.825 -10.434 1.00 34.21 H new ATOM 209 N GLY A 15 -1.676 22.385 -14.334 1.00 71.53 N ATOM 210 CA GLY A 15 -1.615 22.139 -15.763 1.00 43.13 C ATOM 211 C GLY A 15 -2.138 20.767 -16.139 1.00 22.22 C ATOM 212 O GLY A 15 -2.975 20.637 -17.031 1.00 15.31 O ATOM 0 H GLY A 15 -0.773 22.379 -13.859 1.00 71.53 H new ATOM 0 HA2 GLY A 15 -2.195 22.901 -16.285 1.00 43.13 H new ATOM 0 HA3 GLY A 15 -0.583 22.236 -16.101 1.00 43.13 H new ATOM 216 N ALA A 16 -1.642 19.739 -15.458 1.00 5.34 N ATOM 217 CA ALA A 16 -2.064 18.370 -15.724 1.00 53.14 C ATOM 218 C ALA A 16 -3.570 18.214 -15.539 1.00 1.52 C ATOM 219 O ALA A 16 -4.211 17.421 -16.229 1.00 1.03 O ATOM 220 CB ALA A 16 -1.316 17.401 -14.821 1.00 12.11 C ATOM 0 H ALA A 16 -0.947 19.829 -14.717 1.00 5.34 H new ATOM 0 HA ALA A 16 -1.826 18.138 -16.762 1.00 53.14 H new ATOM 0 HB1 ALA A 16 -1.642 16.382 -15.031 1.00 12.11 H new ATOM 0 HB2 ALA A 16 -0.245 17.485 -15.005 1.00 12.11 H new ATOM 0 HB3 ALA A 16 -1.524 17.641 -13.778 1.00 12.11 H new ATOM 226 N ILE A 17 -4.128 18.975 -14.603 1.00 42.53 N ATOM 227 CA ILE A 17 -5.558 18.921 -14.328 1.00 51.51 C ATOM 228 C ILE A 17 -6.370 19.301 -15.562 1.00 70.50 C ATOM 229 O ILE A 17 -7.345 18.633 -15.905 1.00 71.21 O ATOM 230 CB ILE A 17 -5.944 19.857 -13.167 1.00 24.54 C ATOM 231 CG1 ILE A 17 -5.077 19.565 -11.940 1.00 11.44 C ATOM 232 CG2 ILE A 17 -7.419 19.701 -12.829 1.00 1.21 C ATOM 233 CD1 ILE A 17 -5.387 20.456 -10.756 1.00 65.44 C ATOM 0 H ILE A 17 -3.611 19.636 -14.023 1.00 42.53 H new ATOM 0 HA ILE A 17 -5.786 17.893 -14.047 1.00 51.51 H new ATOM 0 HB ILE A 17 -5.770 20.888 -13.476 1.00 24.54 H new ATOM 0 HG12 ILE A 17 -5.214 18.524 -11.647 1.00 11.44 H new ATOM 0 HG13 ILE A 17 -4.028 19.684 -12.210 1.00 11.44 H new ATOM 0 HG21 ILE A 17 -7.676 20.369 -12.007 1.00 1.21 H new ATOM 0 HG22 ILE A 17 -8.021 19.952 -13.702 1.00 1.21 H new ATOM 0 HG23 ILE A 17 -7.618 18.670 -12.535 1.00 1.21 H new ATOM 0 HD11 ILE A 17 -4.735 20.193 -9.923 1.00 65.44 H new ATOM 0 HD12 ILE A 17 -5.222 21.498 -11.031 1.00 65.44 H new ATOM 0 HD13 ILE A 17 -6.427 20.319 -10.460 1.00 65.44 H new ATOM 245 N ALA A 18 -5.960 20.376 -16.226 1.00 44.02 N ATOM 246 CA ALA A 18 -6.646 20.842 -17.425 1.00 32.05 C ATOM 247 C ALA A 18 -6.672 19.759 -18.498 1.00 53.52 C ATOM 248 O ALA A 18 -7.592 19.704 -19.314 1.00 32.05 O ATOM 249 CB ALA A 18 -5.980 22.102 -17.958 1.00 73.43 C ATOM 0 H ALA A 18 -5.156 20.941 -15.954 1.00 44.02 H new ATOM 0 HA ALA A 18 -7.677 21.075 -17.157 1.00 32.05 H new ATOM 0 HB1 ALA A 18 -6.503 22.439 -18.853 1.00 73.43 H new ATOM 0 HB2 ALA A 18 -6.020 22.883 -17.199 1.00 73.43 H new ATOM 0 HB3 ALA A 18 -4.940 21.888 -18.204 1.00 73.43 H new ATOM 255 N GLU A 19 -5.657 18.902 -18.492 1.00 64.23 N ATOM 256 CA GLU A 19 -5.564 17.822 -19.468 1.00 22.02 C ATOM 257 C GLU A 19 -6.565 16.715 -19.151 1.00 54.11 C ATOM 258 O GLU A 19 -6.931 15.926 -20.022 1.00 73.54 O ATOM 259 CB GLU A 19 -4.145 17.249 -19.494 1.00 53.01 C ATOM 260 CG GLU A 19 -3.583 17.081 -20.895 1.00 63.45 C ATOM 261 CD GLU A 19 -2.510 16.012 -20.969 1.00 24.22 C ATOM 262 OE1 GLU A 19 -1.815 15.799 -19.953 1.00 44.20 O ATOM 263 OE2 GLU A 19 -2.364 15.388 -22.041 1.00 14.51 O ATOM 0 H GLU A 19 -4.888 18.934 -17.823 1.00 64.23 H new ATOM 0 HA GLU A 19 -5.801 18.232 -20.450 1.00 22.02 H new ATOM 0 HB2 GLU A 19 -3.487 17.905 -18.924 1.00 53.01 H new ATOM 0 HB3 GLU A 19 -4.144 16.281 -18.992 1.00 53.01 H new ATOM 0 HG2 GLU A 19 -4.392 16.826 -21.579 1.00 63.45 H new ATOM 0 HG3 GLU A 19 -3.168 18.031 -21.232 1.00 63.45 H new ATOM 270 N HIS A 20 -7.005 16.664 -17.898 1.00 23.54 N ATOM 271 CA HIS A 20 -7.964 15.654 -17.465 1.00 31.34 C ATOM 272 C HIS A 20 -9.358 15.963 -18.002 1.00 71.13 C ATOM 273 O HIS A 20 -10.173 15.061 -18.198 1.00 12.11 O ATOM 274 CB HIS A 20 -7.999 15.575 -15.938 1.00 75.31 C ATOM 275 CG HIS A 20 -7.659 14.219 -15.400 1.00 74.15 C ATOM 276 ND1 HIS A 20 -8.609 13.255 -15.133 1.00 41.34 N ATOM 277 CD2 HIS A 20 -6.465 13.667 -15.082 1.00 33.14 C ATOM 278 CE1 HIS A 20 -8.014 12.170 -14.672 1.00 23.12 C ATOM 279 NE2 HIS A 20 -6.713 12.393 -14.631 1.00 44.51 N ATOM 0 H HIS A 20 -6.713 17.310 -17.165 1.00 23.54 H new ATOM 0 HA HIS A 20 -7.645 14.691 -17.864 1.00 31.34 H new ATOM 0 HB2 HIS A 20 -7.300 16.305 -15.529 1.00 75.31 H new ATOM 0 HB3 HIS A 20 -8.993 15.856 -15.591 1.00 75.31 H new ATOM 0 HD2 HIS A 20 -5.498 14.140 -15.167 1.00 33.14 H new ATOM 0 HE1 HIS A 20 -8.508 11.255 -14.378 1.00 23.12 H new ATOM 0 HE2 HIS A 20 -6.007 11.728 -14.316 1.00 44.51 H new ATOM 287 N PHE A 21 -9.625 17.243 -18.239 1.00 34.05 N ATOM 288 CA PHE A 21 -10.921 17.671 -18.752 1.00 14.32 C ATOM 289 C PHE A 21 -10.787 18.243 -20.160 1.00 62.32 C ATOM 290 O PHE A 21 -11.126 17.617 -21.135 1.00 41.11 O ATOM 291 CB PHE A 21 -11.542 18.716 -17.822 1.00 42.43 C ATOM 292 CG PHE A 21 -11.830 18.196 -16.443 1.00 2.40 C ATOM 293 CD1 PHE A 21 -10.829 18.139 -15.487 1.00 25.20 C ATOM 294 CD2 PHE A 21 -13.102 17.766 -16.102 1.00 61.22 C ATOM 295 CE1 PHE A 21 -11.091 17.660 -14.217 1.00 62.13 C ATOM 296 CE2 PHE A 21 -13.370 17.286 -14.834 1.00 13.41 C ATOM 297 CZ PHE A 21 -12.363 17.234 -13.890 1.00 15.41 C ATOM 0 H PHE A 21 -8.961 18.002 -18.084 1.00 34.05 H new ATOM 0 HA PHE A 21 -11.573 16.798 -18.794 1.00 14.32 H new ATOM 0 HB2 PHE A 21 -10.868 19.569 -17.746 1.00 42.43 H new ATOM 0 HB3 PHE A 21 -12.469 19.080 -18.265 1.00 42.43 H new ATOM 0 HD1 PHE A 21 -9.833 18.473 -15.737 1.00 25.20 H new ATOM 0 HD2 PHE A 21 -13.894 17.806 -16.836 1.00 61.22 H new ATOM 0 HE1 PHE A 21 -10.301 17.619 -13.481 1.00 62.13 H new ATOM 0 HE2 PHE A 21 -14.366 16.952 -14.582 1.00 13.41 H new ATOM 0 HZ PHE A 21 -12.570 16.861 -12.898 1.00 15.41 H new HETATM 307 N NH2 A 22 -10.204 19.640 -20.262 1.00 62.31 N TER 310 NH2 A 22