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+ -112:sc= 0.0725 (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=-0.085) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.917 -0.540 -0.837 1.00 54.15 N ATOM 2 CA GLY A 1 1.735 0.552 -1.776 1.00 33.01 C ATOM 3 C GLY A 1 2.959 1.440 -1.877 1.00 22.32 C ATOM 4 O GLY A 1 3.837 1.401 -1.013 1.00 73.42 O ATOM 0 H1 GLY A 1 1.944 -1.442 -1.354 1.00 54.15 H new ATOM 0 H2 GLY A 1 2.811 -0.409 -0.322 1.00 54.15 H new ATOM 0 H3 GLY A 1 1.127 -0.552 -0.161 1.00 54.15 H new ATOM 0 HA2 GLY A 1 1.503 0.146 -2.760 1.00 33.01 H new ATOM 0 HA3 GLY A 1 0.879 1.152 -1.469 1.00 33.01 H new ATOM 8 N LEU A 2 3.021 2.241 -2.934 1.00 41.43 N ATOM 9 CA LEU A 2 4.149 3.142 -3.146 1.00 53.35 C ATOM 10 C LEU A 2 4.095 4.319 -2.178 1.00 51.51 C ATOM 11 O LEU A 2 5.129 4.855 -1.777 1.00 54.25 O ATOM 12 CB LEU A 2 4.154 3.653 -4.588 1.00 45.13 C ATOM 13 CG LEU A 2 5.223 4.692 -4.928 1.00 3.51 C ATOM 14 CD1 LEU A 2 6.578 4.026 -5.107 1.00 64.33 C ATOM 15 CD2 LEU A 2 4.837 5.465 -6.181 1.00 10.13 C ATOM 0 H LEU A 2 2.304 2.286 -3.658 1.00 41.43 H new ATOM 0 HA LEU A 2 5.067 2.585 -2.961 1.00 53.35 H new ATOM 0 HB2 LEU A 2 4.280 2.800 -5.254 1.00 45.13 H new ATOM 0 HB3 LEU A 2 3.176 4.083 -4.803 1.00 45.13 H new ATOM 0 HG LEU A 2 5.294 5.396 -4.099 1.00 3.51 H new ATOM 0 HD11 LEU A 2 7.326 4.781 -5.348 1.00 64.33 H new ATOM 0 HD12 LEU A 2 6.859 3.519 -4.184 1.00 64.33 H new ATOM 0 HD13 LEU A 2 6.522 3.299 -5.917 1.00 64.33 H new ATOM 0 HD21 LEU A 2 5.609 6.200 -6.408 1.00 10.13 H new ATOM 0 HD22 LEU A 2 4.737 4.774 -7.018 1.00 10.13 H new ATOM 0 HD23 LEU A 2 3.888 5.975 -6.016 1.00 10.13 H new ATOM 27 N PHE A 3 2.883 4.716 -1.804 1.00 1.22 N ATOM 28 CA PHE A 3 2.694 5.829 -0.881 1.00 1.40 C ATOM 29 C PHE A 3 3.422 5.574 0.436 1.00 72.23 C ATOM 30 O PHE A 3 4.157 6.429 0.927 1.00 24.42 O ATOM 31 CB PHE A 3 1.204 6.054 -0.618 1.00 34.13 C ATOM 32 CG PHE A 3 0.754 7.462 -0.883 1.00 55.02 C ATOM 33 CD1 PHE A 3 0.729 7.964 -2.174 1.00 62.14 C ATOM 34 CD2 PHE A 3 0.355 8.284 0.159 1.00 42.13 C ATOM 35 CE1 PHE A 3 0.315 9.259 -2.422 1.00 42.23 C ATOM 36 CE2 PHE A 3 -0.060 9.580 -0.083 1.00 72.11 C ATOM 37 CZ PHE A 3 -0.079 10.068 -1.375 1.00 10.51 C ATOM 0 H PHE A 3 2.017 4.283 -2.126 1.00 1.22 H new ATOM 0 HA PHE A 3 3.114 6.724 -1.340 1.00 1.40 H new ATOM 0 HB2 PHE A 3 0.626 5.373 -1.243 1.00 34.13 H new ATOM 0 HB3 PHE A 3 0.984 5.800 0.419 1.00 34.13 H new ATOM 0 HD1 PHE A 3 1.037 7.336 -2.997 1.00 62.14 H new ATOM 0 HD2 PHE A 3 0.368 7.908 1.171 1.00 42.13 H new ATOM 0 HE1 PHE A 3 0.300 9.638 -3.433 1.00 42.23 H new ATOM 0 HE2 PHE A 3 -0.369 10.211 0.737 1.00 72.11 H new ATOM 0 HZ PHE A 3 -0.402 11.081 -1.566 1.00 10.51 H new ATOM 47 N GLY A 4 3.210 4.390 1.002 1.00 34.32 N ATOM 48 CA GLY A 4 3.851 4.042 2.257 1.00 70.02 C ATOM 49 C GLY A 4 5.362 4.134 2.180 1.00 0.25 C ATOM 50 O GLY A 4 6.031 4.342 3.193 1.00 33.42 O ATOM 0 H GLY A 4 2.606 3.665 0.614 1.00 34.32 H new ATOM 0 HA2 GLY A 4 3.489 4.705 3.043 1.00 70.02 H new ATOM 0 HA3 GLY A 4 3.565 3.028 2.539 1.00 70.02 H new ATOM 54 N VAL A 5 5.903 3.978 0.976 1.00 11.22 N ATOM 55 CA VAL A 5 7.345 4.044 0.771 1.00 10.44 C ATOM 56 C VAL A 5 7.877 5.445 1.055 1.00 75.13 C ATOM 57 O VAL A 5 9.002 5.610 1.527 1.00 30.04 O ATOM 58 CB VAL A 5 7.727 3.643 -0.666 1.00 13.32 C ATOM 59 CG1 VAL A 5 9.237 3.522 -0.803 1.00 53.34 C ATOM 60 CG2 VAL A 5 7.042 2.342 -1.055 1.00 53.11 C ATOM 0 H VAL A 5 5.364 3.805 0.127 1.00 11.22 H new ATOM 0 HA VAL A 5 7.796 3.339 1.469 1.00 10.44 H new ATOM 0 HB VAL A 5 7.386 4.424 -1.346 1.00 13.32 H new ATOM 0 HG11 VAL A 5 9.488 3.238 -1.825 1.00 53.34 H new ATOM 0 HG12 VAL A 5 9.702 4.480 -0.568 1.00 53.34 H new ATOM 0 HG13 VAL A 5 9.605 2.762 -0.114 1.00 53.34 H new ATOM 0 HG21 VAL A 5 7.323 2.073 -2.073 1.00 53.11 H new ATOM 0 HG22 VAL A 5 7.351 1.550 -0.372 1.00 53.11 H new ATOM 0 HG23 VAL A 5 5.961 2.469 -0.998 1.00 53.11 H new ATOM 70 N LEU A 6 7.060 6.452 0.764 1.00 61.44 N ATOM 71 CA LEU A 6 7.447 7.840 0.988 1.00 44.15 C ATOM 72 C LEU A 6 7.600 8.129 2.477 1.00 12.44 C ATOM 73 O LEU A 6 8.486 8.879 2.887 1.00 61.43 O ATOM 74 CB LEU A 6 6.411 8.784 0.376 1.00 14.35 C ATOM 75 CG LEU A 6 6.950 9.838 -0.591 1.00 62.25 C ATOM 76 CD1 LEU A 6 5.808 10.531 -1.317 1.00 74.25 C ATOM 77 CD2 LEU A 6 7.808 10.853 0.149 1.00 14.55 C ATOM 0 H LEU A 6 6.126 6.333 0.373 1.00 61.44 H new ATOM 0 HA LEU A 6 8.410 8.006 0.505 1.00 44.15 H new ATOM 0 HB2 LEU A 6 5.668 8.184 -0.150 1.00 14.35 H new ATOM 0 HB3 LEU A 6 5.892 9.296 1.186 1.00 14.35 H new ATOM 0 HG LEU A 6 7.573 9.337 -1.332 1.00 62.25 H new ATOM 0 HD11 LEU A 6 6.212 11.278 -2.001 1.00 74.25 H new ATOM 0 HD12 LEU A 6 5.235 9.795 -1.881 1.00 74.25 H new ATOM 0 HD13 LEU A 6 5.157 11.018 -0.591 1.00 74.25 H new ATOM 0 HD21 LEU A 6 8.183 11.595 -0.556 1.00 14.55 H new ATOM 0 HD22 LEU A 6 7.209 11.348 0.913 1.00 14.55 H new ATOM 0 HD23 LEU A 6 8.648 10.344 0.621 1.00 14.55 H new ATOM 89 N ALA A 7 6.731 7.529 3.284 1.00 73.55 N ATOM 90 CA ALA A 7 6.771 7.718 4.728 1.00 4.22 C ATOM 91 C ALA A 7 7.795 6.792 5.375 1.00 63.41 C ATOM 92 O ALA A 7 8.319 7.082 6.451 1.00 71.13 O ATOM 93 CB ALA A 7 5.393 7.487 5.330 1.00 42.12 C ATOM 0 H ALA A 7 5.990 6.907 2.961 1.00 73.55 H new ATOM 0 HA ALA A 7 7.074 8.746 4.926 1.00 4.22 H new ATOM 0 HB1 ALA A 7 5.439 7.632 6.409 1.00 42.12 H new ATOM 0 HB2 ALA A 7 4.684 8.194 4.899 1.00 42.12 H new ATOM 0 HB3 ALA A 7 5.067 6.469 5.114 1.00 42.12 H new ATOM 99 N LYS A 8 8.076 5.674 4.713 1.00 44.30 N ATOM 100 CA LYS A 8 9.038 4.704 5.222 1.00 3.14 C ATOM 101 C LYS A 8 10.404 5.350 5.430 1.00 25.21 C ATOM 102 O LYS A 8 11.190 4.909 6.270 1.00 75.24 O ATOM 103 CB LYS A 8 9.162 3.523 4.257 1.00 22.12 C ATOM 104 CG LYS A 8 8.794 2.187 4.880 1.00 41.41 C ATOM 105 CD LYS A 8 9.827 1.745 5.902 1.00 5.14 C ATOM 106 CE LYS A 8 10.426 0.394 5.541 1.00 0.24 C ATOM 107 NZ LYS A 8 11.470 -0.028 6.516 1.00 41.13 N ATOM 0 H LYS A 8 7.650 5.418 3.822 1.00 44.30 H new ATOM 0 HA LYS A 8 8.677 4.342 6.185 1.00 3.14 H new ATOM 0 HB2 LYS A 8 8.520 3.701 3.394 1.00 22.12 H new ATOM 0 HB3 LYS A 8 10.186 3.472 3.888 1.00 22.12 H new ATOM 0 HG2 LYS A 8 7.818 2.264 5.358 1.00 41.41 H new ATOM 0 HG3 LYS A 8 8.707 1.432 4.099 1.00 41.41 H new ATOM 0 HD2 LYS A 8 10.620 2.490 5.965 1.00 5.14 H new ATOM 0 HD3 LYS A 8 9.364 1.687 6.887 1.00 5.14 H new ATOM 0 HE2 LYS A 8 9.636 -0.356 5.507 1.00 0.24 H new ATOM 0 HE3 LYS A 8 10.861 0.444 4.543 1.00 0.24 H new ATOM 0 HZ1 LYS A 8 11.854 -0.953 6.235 1.00 41.13 H new ATOM 0 HZ2 LYS A 8 12.236 0.675 6.530 1.00 41.13 H new ATOM 0 HZ3 LYS A 8 11.050 -0.101 7.465 1.00 41.13 H new ATOM 121 N VAL A 9 10.682 6.398 4.661 1.00 13.11 N ATOM 122 CA VAL A 9 11.952 7.106 4.763 1.00 41.30 C ATOM 123 C VAL A 9 12.139 7.702 6.154 1.00 63.21 C ATOM 124 O VAL A 9 13.227 7.639 6.726 1.00 43.45 O ATOM 125 CB VAL A 9 12.052 8.232 3.717 1.00 44.23 C ATOM 126 CG1 VAL A 9 13.451 8.830 3.708 1.00 62.23 C ATOM 127 CG2 VAL A 9 11.677 7.712 2.337 1.00 0.14 C ATOM 0 H VAL A 9 10.044 6.775 3.960 1.00 13.11 H new ATOM 0 HA VAL A 9 12.738 6.375 4.575 1.00 41.30 H new ATOM 0 HB VAL A 9 11.348 9.019 3.987 1.00 44.23 H new ATOM 0 HG11 VAL A 9 13.503 9.624 2.963 1.00 62.23 H new ATOM 0 HG12 VAL A 9 13.677 9.241 4.692 1.00 62.23 H new ATOM 0 HG13 VAL A 9 14.177 8.054 3.463 1.00 62.23 H new ATOM 0 HG21 VAL A 9 11.753 8.521 1.610 1.00 0.14 H new ATOM 0 HG22 VAL A 9 12.355 6.906 2.055 1.00 0.14 H new ATOM 0 HG23 VAL A 9 10.654 7.336 2.355 1.00 0.14 H new ATOM 137 N ALA A 10 11.071 8.279 6.693 1.00 35.23 N ATOM 138 CA ALA A 10 11.116 8.884 8.019 1.00 61.43 C ATOM 139 C ALA A 10 11.394 7.836 9.091 1.00 62.40 C ATOM 140 O ALA A 10 11.928 8.149 10.155 1.00 74.12 O ATOM 141 CB ALA A 10 9.812 9.609 8.313 1.00 55.21 C ATOM 0 H ALA A 10 10.163 8.341 6.232 1.00 35.23 H new ATOM 0 HA ALA A 10 11.932 9.607 8.034 1.00 61.43 H new ATOM 0 HB1 ALA A 10 9.860 10.056 9.306 1.00 55.21 H new ATOM 0 HB2 ALA A 10 9.655 10.391 7.570 1.00 55.21 H new ATOM 0 HB3 ALA A 10 8.985 8.900 8.274 1.00 55.21 H new ATOM 147 N ALA A 11 11.028 6.591 8.804 1.00 65.40 N ATOM 148 CA ALA A 11 11.240 5.496 9.744 1.00 40.45 C ATOM 149 C ALA A 11 12.637 4.904 9.591 1.00 51.11 C ATOM 150 O ALA A 11 13.183 4.326 10.531 1.00 21.10 O ATOM 151 CB ALA A 11 10.184 4.419 9.546 1.00 15.50 C ATOM 0 H ALA A 11 10.583 6.315 7.928 1.00 65.40 H new ATOM 0 HA ALA A 11 11.152 5.895 10.754 1.00 40.45 H new ATOM 0 HB1 ALA A 11 10.354 3.608 10.254 1.00 15.50 H new ATOM 0 HB2 ALA A 11 9.194 4.845 9.713 1.00 15.50 H new ATOM 0 HB3 ALA A 11 10.246 4.032 8.529 1.00 15.50 H new ATOM 157 N HIS A 12 13.210 5.051 8.401 1.00 42.13 N ATOM 158 CA HIS A 12 14.544 4.530 8.125 1.00 5.02 C ATOM 159 C HIS A 12 15.444 5.618 7.546 1.00 74.13 C ATOM 160 O HIS A 12 15.950 5.430 6.457 1.00 62.22 O ATOM 161 CB HIS A 12 14.464 3.349 7.157 1.00 1.32 C ATOM 162 CG HIS A 12 15.598 2.381 7.298 1.00 43.33 C ATOM 163 ND1 HIS A 12 15.816 1.638 8.439 1.00 45.15 N ATOM 164 CD2 HIS A 12 16.579 2.035 6.432 1.00 43.33 C ATOM 165 CE1 HIS A 12 16.884 0.878 8.269 1.00 53.22 C ATOM 166 NE2 HIS A 12 17.365 1.100 7.059 1.00 1.00 N ATOM 0 H HIS A 12 12.772 5.527 7.612 1.00 42.13 H new ATOM 0 HA HIS A 12 14.975 4.189 9.066 1.00 5.02 H new ATOM 0 HB2 HIS A 12 13.524 2.821 7.318 1.00 1.32 H new ATOM 0 HB3 HIS A 12 14.446 3.728 6.135 1.00 1.32 H new ATOM 0 HD2 HIS A 12 16.718 2.422 5.433 1.00 43.33 H new ATOM 0 HE1 HIS A 12 17.294 0.192 8.996 1.00 53.22 H new ATOM 0 HE2 HIS A 12 18.187 0.650 6.656 1.00 1.00 H new HETATM 174 N I4G A 13 15.630 6.882 8.412 1.00 33.12 N HETATM 175 CB I4G A 13 16.464 8.016 7.991 1.00 41.21 C HETATM 176 CG I4G A 13 16.225 8.382 6.504 1.00 3.40 C HETATM 177 CD1 I4G A 13 15.647 9.811 6.359 1.00 21.11 C HETATM 178 CD2 I4G A 13 17.549 8.277 5.721 1.00 21.13 C HETATM 179 CA I4G A 13 15.095 7.006 9.780 1.00 73.42 C HETATM 180 C I4G A 13 16.047 7.612 10.781 1.00 3.00 C HETATM 181 O I4G A 13 17.245 7.329 10.801 1.00 4.42 O ATOM 193 N VAL A 14 15.486 8.445 11.652 1.00 61.12 N ATOM 194 CA VAL A 14 16.263 9.088 12.705 1.00 61.31 C ATOM 195 C VAL A 14 15.846 8.583 14.082 1.00 61.24 C ATOM 196 O VAL A 14 16.015 9.274 15.085 1.00 24.33 O ATOM 197 CB VAL A 14 16.106 10.619 12.663 1.00 44.32 C ATOM 198 CG1 VAL A 14 17.218 11.292 13.454 1.00 33.11 C ATOM 199 CG2 VAL A 14 16.091 11.114 11.224 1.00 32.51 C ATOM 0 H VAL A 14 14.496 8.690 11.649 1.00 61.12 H new ATOM 0 HA VAL A 14 17.308 8.832 12.528 1.00 61.31 H new ATOM 0 HB VAL A 14 15.154 10.881 13.124 1.00 44.32 H new ATOM 0 HG11 VAL A 14 17.090 12.374 13.413 1.00 33.11 H new ATOM 0 HG12 VAL A 14 17.178 10.961 14.492 1.00 33.11 H new ATOM 0 HG13 VAL A 14 18.183 11.024 13.025 1.00 33.11 H new ATOM 0 HG21 VAL A 14 15.979 12.198 11.213 1.00 32.51 H new ATOM 0 HG22 VAL A 14 17.026 10.841 10.735 1.00 32.51 H new ATOM 0 HG23 VAL A 14 15.257 10.658 10.691 1.00 32.51 H new ATOM 209 N GLY A 15 15.300 7.371 14.121 1.00 13.23 N ATOM 210 CA GLY A 15 14.867 6.793 15.380 1.00 10.42 C ATOM 211 C GLY A 15 16.029 6.317 16.229 1.00 32.02 C ATOM 212 O GLY A 15 16.198 6.758 17.365 1.00 11.25 O ATOM 0 H GLY A 15 15.150 6.780 13.304 1.00 13.23 H new ATOM 0 HA2 GLY A 15 14.293 7.533 15.938 1.00 10.42 H new ATOM 0 HA3 GLY A 15 14.199 5.955 15.181 1.00 10.42 H new ATOM 216 N ALA A 16 16.831 5.412 15.678 1.00 51.35 N ATOM 217 CA ALA A 16 17.983 4.876 16.392 1.00 72.23 C ATOM 218 C ALA A 16 18.856 5.997 16.946 1.00 60.55 C ATOM 219 O ALA A 16 19.484 5.846 17.994 1.00 13.22 O ATOM 220 CB ALA A 16 18.797 3.973 15.477 1.00 31.42 C ATOM 0 H ALA A 16 16.704 5.035 14.739 1.00 51.35 H new ATOM 0 HA ALA A 16 17.617 4.287 17.233 1.00 72.23 H new ATOM 0 HB1 ALA A 16 19.654 3.580 16.023 1.00 31.42 H new ATOM 0 HB2 ALA A 16 18.175 3.146 15.134 1.00 31.42 H new ATOM 0 HB3 ALA A 16 19.146 4.545 14.617 1.00 31.42 H new ATOM 226 N ILE A 17 18.892 7.119 16.235 1.00 71.53 N ATOM 227 CA ILE A 17 19.688 8.264 16.656 1.00 3.23 C ATOM 228 C ILE A 17 19.391 8.637 18.105 1.00 40.23 C ATOM 229 O ILE A 17 20.288 9.023 18.853 1.00 1.35 O ATOM 230 CB ILE A 17 19.431 9.489 15.759 1.00 11.43 C ATOM 231 CG1 ILE A 17 19.842 9.188 14.317 1.00 74.24 C ATOM 232 CG2 ILE A 17 20.185 10.701 16.288 1.00 34.41 C ATOM 233 CD1 ILE A 17 21.298 8.805 14.170 1.00 34.02 C ATOM 0 H ILE A 17 18.379 7.259 15.365 1.00 71.53 H new ATOM 0 HA ILE A 17 20.734 7.971 16.566 1.00 3.23 H new ATOM 0 HB ILE A 17 18.365 9.714 15.774 1.00 11.43 H new ATOM 0 HG12 ILE A 17 19.221 8.379 13.933 1.00 74.24 H new ATOM 0 HG13 ILE A 17 19.641 10.064 13.700 1.00 74.24 H new ATOM 0 HG21 ILE A 17 19.993 11.559 15.643 1.00 34.41 H new ATOM 0 HG22 ILE A 17 19.849 10.925 17.300 1.00 34.41 H new ATOM 0 HG23 ILE A 17 21.254 10.488 16.300 1.00 34.41 H new ATOM 0 HD11 ILE A 17 21.518 8.606 13.121 1.00 34.02 H new ATOM 0 HD12 ILE A 17 21.927 9.622 14.524 1.00 34.02 H new ATOM 0 HD13 ILE A 17 21.500 7.911 14.759 1.00 34.02 H new ATOM 245 N ALA A 18 18.126 8.517 18.493 1.00 13.32 N ATOM 246 CA ALA A 18 17.710 8.838 19.853 1.00 5.00 C ATOM 247 C ALA A 18 18.174 7.768 20.835 1.00 33.44 C ATOM 248 O ALA A 18 18.735 8.078 21.885 1.00 23.13 O ATOM 249 CB ALA A 18 16.199 8.999 19.919 1.00 10.22 C ATOM 0 H ALA A 18 17.371 8.200 17.885 1.00 13.32 H new ATOM 0 HA ALA A 18 18.177 9.781 20.137 1.00 5.00 H new ATOM 0 HB1 ALA A 18 15.903 9.238 20.940 1.00 10.22 H new ATOM 0 HB2 ALA A 18 15.889 9.805 19.253 1.00 10.22 H new ATOM 0 HB3 ALA A 18 15.720 8.069 19.611 1.00 10.22 H new ATOM 255 N GLU A 19 17.934 6.507 20.487 1.00 53.30 N ATOM 256 CA GLU A 19 18.326 5.392 21.340 1.00 34.32 C ATOM 257 C GLU A 19 19.830 5.403 21.594 1.00 44.31 C ATOM 258 O GLU A 19 20.310 4.836 22.576 1.00 41.00 O ATOM 259 CB GLU A 19 17.915 4.063 20.701 1.00 2.33 C ATOM 260 CG GLU A 19 17.223 3.113 21.664 1.00 40.11 C ATOM 261 CD GLU A 19 17.861 1.738 21.686 1.00 62.30 C ATOM 262 OE1 GLU A 19 18.126 1.190 20.595 1.00 32.33 O ATOM 263 OE2 GLU A 19 18.096 1.209 22.793 1.00 54.52 O ATOM 0 H GLU A 19 17.470 6.233 19.621 1.00 53.30 H new ATOM 0 HA GLU A 19 17.813 5.502 22.296 1.00 34.32 H new ATOM 0 HB2 GLU A 19 17.250 4.264 19.861 1.00 2.33 H new ATOM 0 HB3 GLU A 19 18.801 3.575 20.296 1.00 2.33 H new ATOM 0 HG2 GLU A 19 17.248 3.537 22.668 1.00 40.11 H new ATOM 0 HG3 GLU A 19 16.174 3.018 21.384 1.00 40.11 H new ATOM 270 N HIS A 20 20.570 6.053 20.701 1.00 61.13 N ATOM 271 CA HIS A 20 22.021 6.139 20.827 1.00 73.10 C ATOM 272 C HIS A 20 22.421 7.329 21.694 1.00 20.43 C ATOM 273 O HIS A 20 23.381 7.255 22.462 1.00 52.21 O ATOM 274 CB HIS A 20 22.668 6.258 19.447 1.00 53.52 C ATOM 275 CG HIS A 20 23.339 5.000 18.989 1.00 52.31 C ATOM 276 ND1 HIS A 20 24.625 4.659 19.349 1.00 3.45 N ATOM 277 CD2 HIS A 20 22.894 3.997 18.196 1.00 14.52 C ATOM 278 CE1 HIS A 20 24.943 3.502 18.797 1.00 41.20 C ATOM 279 NE2 HIS A 20 23.909 3.079 18.092 1.00 2.13 N ATOM 0 H HIS A 20 20.189 6.528 19.883 1.00 61.13 H new ATOM 0 HA HIS A 20 22.374 5.227 21.308 1.00 73.10 H new ATOM 0 HB2 HIS A 20 21.905 6.538 18.720 1.00 53.52 H new ATOM 0 HB3 HIS A 20 23.401 7.064 19.467 1.00 53.52 H new ATOM 0 HD2 HIS A 20 21.921 3.931 17.732 1.00 14.52 H new ATOM 0 HE1 HIS A 20 25.887 2.989 18.904 1.00 41.20 H new ATOM 0 HE2 HIS A 20 23.871 2.211 17.557 1.00 2.13 H new ATOM 287 N PHE A 21 21.680 8.424 21.566 1.00 12.11 N ATOM 288 CA PHE A 21 21.959 9.630 22.337 1.00 55.21 C ATOM 289 C PHE A 21 20.874 9.870 23.383 1.00 30.12 C ATOM 290 O PHE A 21 20.441 10.974 23.609 1.00 64.21 O ATOM 291 CB PHE A 21 22.063 10.842 21.408 1.00 24.40 C ATOM 292 CG PHE A 21 23.271 10.810 20.516 1.00 43.12 C ATOM 293 CD1 PHE A 21 24.544 10.712 21.054 1.00 22.50 C ATOM 294 CD2 PHE A 21 23.134 10.880 19.139 1.00 73.42 C ATOM 295 CE1 PHE A 21 25.658 10.682 20.236 1.00 72.12 C ATOM 296 CE2 PHE A 21 24.244 10.850 18.316 1.00 75.13 C ATOM 297 CZ PHE A 21 25.507 10.752 18.865 1.00 42.22 C ATOM 0 H PHE A 21 20.882 8.501 20.936 1.00 12.11 H new ATOM 0 HA PHE A 21 22.910 9.491 22.850 1.00 55.21 H new ATOM 0 HB2 PHE A 21 21.166 10.895 20.791 1.00 24.40 H new ATOM 0 HB3 PHE A 21 22.089 11.750 22.010 1.00 24.40 H new ATOM 0 HD1 PHE A 21 24.668 10.658 22.126 1.00 22.50 H new ATOM 0 HD2 PHE A 21 22.149 10.959 18.704 1.00 73.42 H new ATOM 0 HE1 PHE A 21 26.645 10.604 20.668 1.00 72.12 H new ATOM 0 HE2 PHE A 21 24.123 10.903 17.244 1.00 75.13 H new ATOM 0 HZ PHE A 21 26.375 10.730 18.223 1.00 42.22 H new HETATM 307 N NH2 A 22 20.373 8.642 24.120 1.00 32.00 N TER 310 NH2 A 22