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+ -139:sc= 0.0174 (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=-0.025) USER MOD Single : A 20 HIS : no HD1:sc= -0.0486 X(o=-0.049,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.544 5.851 -0.414 1.00 14.23 N ATOM 2 CA GLY A 1 2.285 6.030 -1.648 1.00 62.12 C ATOM 3 C GLY A 1 3.725 6.437 -1.406 1.00 0.12 C ATOM 4 O GLY A 1 4.350 5.993 -0.441 1.00 52.25 O ATOM 0 H1 GLY A 1 0.935 5.012 -0.493 1.00 14.23 H new ATOM 0 H2 GLY A 1 2.209 5.723 0.375 1.00 14.23 H new ATOM 0 H3 GLY A 1 0.955 6.690 -0.238 1.00 14.23 H new ATOM 0 HA2 GLY A 1 2.264 5.102 -2.219 1.00 62.12 H new ATOM 0 HA3 GLY A 1 1.793 6.789 -2.256 1.00 62.12 H new ATOM 8 N LEU A 2 4.255 7.283 -2.283 1.00 34.41 N ATOM 9 CA LEU A 2 5.632 7.749 -2.161 1.00 35.11 C ATOM 10 C LEU A 2 5.836 8.508 -0.854 1.00 15.03 C ATOM 11 O LEU A 2 6.964 8.680 -0.393 1.00 22.52 O ATOM 12 CB LEU A 2 5.994 8.645 -3.346 1.00 43.03 C ATOM 13 CG LEU A 2 7.031 8.083 -4.320 1.00 10.21 C ATOM 14 CD1 LEU A 2 6.371 7.685 -5.631 1.00 42.10 C ATOM 15 CD2 LEU A 2 8.138 9.098 -4.564 1.00 41.23 C ATOM 0 H LEU A 2 3.752 7.660 -3.086 1.00 34.41 H new ATOM 0 HA LEU A 2 6.286 6.877 -2.159 1.00 35.11 H new ATOM 0 HB2 LEU A 2 5.083 8.863 -3.903 1.00 43.03 H new ATOM 0 HB3 LEU A 2 6.365 9.594 -2.958 1.00 43.03 H new ATOM 0 HG LEU A 2 7.474 7.192 -3.875 1.00 10.21 H new ATOM 0 HD11 LEU A 2 7.124 7.287 -6.311 1.00 42.10 H new ATOM 0 HD12 LEU A 2 5.615 6.923 -5.441 1.00 42.10 H new ATOM 0 HD13 LEU A 2 5.900 8.559 -6.081 1.00 42.10 H new ATOM 0 HD21 LEU A 2 8.867 8.681 -5.259 1.00 41.23 H new ATOM 0 HD22 LEU A 2 7.711 10.007 -4.987 1.00 41.23 H new ATOM 0 HD23 LEU A 2 8.630 9.334 -3.620 1.00 41.23 H new ATOM 27 N PHE A 3 4.736 8.959 -0.260 1.00 13.13 N ATOM 28 CA PHE A 3 4.793 9.699 0.996 1.00 64.03 C ATOM 29 C PHE A 3 4.640 8.760 2.188 1.00 32.42 C ATOM 30 O PHE A 3 5.199 8.999 3.258 1.00 52.55 O ATOM 31 CB PHE A 3 3.701 10.770 1.032 1.00 63.03 C ATOM 32 CG PHE A 3 3.225 11.094 2.419 1.00 74.32 C ATOM 33 CD1 PHE A 3 3.844 12.083 3.165 1.00 51.40 C ATOM 34 CD2 PHE A 3 2.157 10.409 2.976 1.00 21.33 C ATOM 35 CE1 PHE A 3 3.408 12.383 4.442 1.00 73.42 C ATOM 36 CE2 PHE A 3 1.716 10.704 4.253 1.00 62.24 C ATOM 37 CZ PHE A 3 2.342 11.693 4.986 1.00 72.21 C ATOM 0 H PHE A 3 3.794 8.825 -0.628 1.00 13.13 H new ATOM 0 HA PHE A 3 5.768 10.182 1.060 1.00 64.03 H new ATOM 0 HB2 PHE A 3 4.079 11.679 0.565 1.00 63.03 H new ATOM 0 HB3 PHE A 3 2.853 10.434 0.435 1.00 63.03 H new ATOM 0 HD1 PHE A 3 4.677 12.626 2.744 1.00 51.40 H new ATOM 0 HD2 PHE A 3 1.663 9.636 2.406 1.00 21.33 H new ATOM 0 HE1 PHE A 3 3.900 13.156 5.014 1.00 73.42 H new ATOM 0 HE2 PHE A 3 0.883 10.162 4.676 1.00 62.24 H new ATOM 0 HZ PHE A 3 1.999 11.927 5.983 1.00 72.21 H new ATOM 47 N GLY A 4 3.876 7.688 1.996 1.00 43.04 N ATOM 48 CA GLY A 4 3.661 6.729 3.063 1.00 25.31 C ATOM 49 C GLY A 4 4.742 5.667 3.114 1.00 30.24 C ATOM 50 O GLY A 4 4.906 4.986 4.127 1.00 72.32 O ATOM 0 H GLY A 4 3.402 7.467 1.120 1.00 43.04 H new ATOM 0 HA2 GLY A 4 3.626 7.254 4.018 1.00 25.31 H new ATOM 0 HA3 GLY A 4 2.691 6.250 2.927 1.00 25.31 H new ATOM 54 N VAL A 5 5.481 5.523 2.019 1.00 41.31 N ATOM 55 CA VAL A 5 6.551 4.536 1.943 1.00 43.04 C ATOM 56 C VAL A 5 7.880 5.130 2.396 1.00 42.13 C ATOM 57 O VAL A 5 8.689 4.455 3.034 1.00 1.32 O ATOM 58 CB VAL A 5 6.708 3.987 0.512 1.00 50.41 C ATOM 59 CG1 VAL A 5 7.862 2.999 0.442 1.00 3.42 C ATOM 60 CG2 VAL A 5 5.413 3.341 0.045 1.00 33.51 C ATOM 0 H VAL A 5 5.358 6.078 1.172 1.00 41.31 H new ATOM 0 HA VAL A 5 6.275 3.719 2.610 1.00 43.04 H new ATOM 0 HB VAL A 5 6.934 4.819 -0.155 1.00 50.41 H new ATOM 0 HG11 VAL A 5 7.957 2.622 -0.576 1.00 3.42 H new ATOM 0 HG12 VAL A 5 8.787 3.498 0.732 1.00 3.42 H new ATOM 0 HG13 VAL A 5 7.671 2.167 1.120 1.00 3.42 H new ATOM 0 HG21 VAL A 5 5.542 2.959 -0.968 1.00 33.51 H new ATOM 0 HG22 VAL A 5 5.155 2.519 0.713 1.00 33.51 H new ATOM 0 HG23 VAL A 5 4.613 4.081 0.054 1.00 33.51 H new ATOM 70 N LEU A 6 8.100 6.397 2.062 1.00 12.02 N ATOM 71 CA LEU A 6 9.332 7.084 2.435 1.00 35.03 C ATOM 72 C LEU A 6 9.590 6.962 3.934 1.00 44.44 C ATOM 73 O LEU A 6 10.739 6.911 4.373 1.00 72.42 O ATOM 74 CB LEU A 6 9.257 8.559 2.037 1.00 13.02 C ATOM 75 CG LEU A 6 10.461 9.110 1.272 1.00 74.52 C ATOM 76 CD1 LEU A 6 10.260 10.582 0.949 1.00 40.10 C ATOM 77 CD2 LEU A 6 11.739 8.906 2.071 1.00 3.33 C ATOM 0 H LEU A 6 7.441 6.969 1.534 1.00 12.02 H new ATOM 0 HA LEU A 6 10.158 6.612 1.903 1.00 35.03 H new ATOM 0 HB2 LEU A 6 8.366 8.705 1.426 1.00 13.02 H new ATOM 0 HB3 LEU A 6 9.124 9.152 2.942 1.00 13.02 H new ATOM 0 HG LEU A 6 10.553 8.563 0.334 1.00 74.52 H new ATOM 0 HD11 LEU A 6 11.127 10.957 0.405 1.00 40.10 H new ATOM 0 HD12 LEU A 6 9.367 10.701 0.336 1.00 40.10 H new ATOM 0 HD13 LEU A 6 10.142 11.145 1.875 1.00 40.10 H new ATOM 0 HD21 LEU A 6 12.585 9.304 1.511 1.00 3.33 H new ATOM 0 HD22 LEU A 6 11.658 9.426 3.026 1.00 3.33 H new ATOM 0 HD23 LEU A 6 11.890 7.841 2.250 1.00 3.33 H new ATOM 89 N ALA A 7 8.515 6.915 4.713 1.00 52.32 N ATOM 90 CA ALA A 7 8.626 6.795 6.161 1.00 15.32 C ATOM 91 C ALA A 7 9.131 5.413 6.561 1.00 50.15 C ATOM 92 O ALA A 7 9.859 5.266 7.543 1.00 54.42 O ATOM 93 CB ALA A 7 7.283 7.079 6.818 1.00 32.54 C ATOM 0 H ALA A 7 7.557 6.958 4.365 1.00 52.32 H new ATOM 0 HA ALA A 7 9.351 7.532 6.507 1.00 15.32 H new ATOM 0 HB1 ALA A 7 7.380 6.986 7.900 1.00 32.54 H new ATOM 0 HB2 ALA A 7 6.962 8.090 6.568 1.00 32.54 H new ATOM 0 HB3 ALA A 7 6.543 6.364 6.457 1.00 32.54 H new ATOM 99 N LYS A 8 8.740 4.401 5.793 1.00 4.13 N ATOM 100 CA LYS A 8 9.154 3.030 6.066 1.00 71.31 C ATOM 101 C LYS A 8 10.675 2.910 6.068 1.00 54.10 C ATOM 102 O LYS A 8 11.239 2.060 6.756 1.00 65.42 O ATOM 103 CB LYS A 8 8.558 2.079 5.025 1.00 44.12 C ATOM 104 CG LYS A 8 7.661 1.009 5.621 1.00 14.13 C ATOM 105 CD LYS A 8 8.460 -0.011 6.415 1.00 51.22 C ATOM 106 CE LYS A 8 7.636 -1.253 6.716 1.00 73.24 C ATOM 107 NZ LYS A 8 7.896 -1.773 8.087 1.00 53.22 N ATOM 0 H LYS A 8 8.137 4.505 4.977 1.00 4.13 H new ATOM 0 HA LYS A 8 8.785 2.756 7.054 1.00 71.31 H new ATOM 0 HB2 LYS A 8 7.986 2.659 4.301 1.00 44.12 H new ATOM 0 HB3 LYS A 8 9.369 1.598 4.478 1.00 44.12 H new ATOM 0 HG2 LYS A 8 6.919 1.475 6.269 1.00 14.13 H new ATOM 0 HG3 LYS A 8 7.116 0.504 4.823 1.00 14.13 H new ATOM 0 HD2 LYS A 8 9.352 -0.292 5.855 1.00 51.22 H new ATOM 0 HD3 LYS A 8 8.798 0.438 7.349 1.00 51.22 H new ATOM 0 HE2 LYS A 8 6.576 -1.020 6.611 1.00 73.24 H new ATOM 0 HE3 LYS A 8 7.866 -2.027 5.984 1.00 73.24 H new ATOM 0 HZ1 LYS A 8 7.315 -2.620 8.253 1.00 53.22 H new ATOM 0 HZ2 LYS A 8 8.902 -2.020 8.180 1.00 53.22 H new ATOM 0 HZ3 LYS A 8 7.652 -1.043 8.787 1.00 53.22 H new ATOM 121 N VAL A 9 11.332 3.769 5.295 1.00 63.40 N ATOM 122 CA VAL A 9 12.788 3.761 5.210 1.00 72.31 C ATOM 123 C VAL A 9 13.418 4.158 6.540 1.00 41.41 C ATOM 124 O VAL A 9 14.397 3.556 6.979 1.00 32.54 O ATOM 125 CB VAL A 9 13.291 4.715 4.110 1.00 31.43 C ATOM 126 CG1 VAL A 9 14.789 4.550 3.905 1.00 40.11 C ATOM 127 CG2 VAL A 9 12.537 4.474 2.811 1.00 12.32 C ATOM 0 H VAL A 9 10.880 4.479 4.719 1.00 63.40 H new ATOM 0 HA VAL A 9 13.085 2.742 4.961 1.00 72.31 H new ATOM 0 HB VAL A 9 13.103 5.740 4.428 1.00 31.43 H new ATOM 0 HG11 VAL A 9 15.127 5.232 3.124 1.00 40.11 H new ATOM 0 HG12 VAL A 9 15.311 4.776 4.835 1.00 40.11 H new ATOM 0 HG13 VAL A 9 15.005 3.524 3.609 1.00 40.11 H new ATOM 0 HG21 VAL A 9 12.905 5.156 2.045 1.00 12.32 H new ATOM 0 HG22 VAL A 9 12.692 3.445 2.486 1.00 12.32 H new ATOM 0 HG23 VAL A 9 11.473 4.647 2.970 1.00 12.32 H new ATOM 137 N ALA A 10 12.850 5.177 7.177 1.00 50.35 N ATOM 138 CA ALA A 10 13.355 5.654 8.458 1.00 14.31 C ATOM 139 C ALA A 10 13.168 4.603 9.547 1.00 4.10 C ATOM 140 O ALA A 10 13.877 4.606 10.553 1.00 20.21 O ATOM 141 CB ALA A 10 12.661 6.951 8.849 1.00 33.30 C ATOM 0 H ALA A 10 12.040 5.688 6.826 1.00 50.35 H new ATOM 0 HA ALA A 10 14.423 5.844 8.352 1.00 14.31 H new ATOM 0 HB1 ALA A 10 13.048 7.296 9.808 1.00 33.30 H new ATOM 0 HB2 ALA A 10 12.850 7.708 8.088 1.00 33.30 H new ATOM 0 HB3 ALA A 10 11.588 6.779 8.932 1.00 33.30 H new ATOM 147 N ALA A 11 12.210 3.706 9.339 1.00 22.03 N ATOM 148 CA ALA A 11 11.932 2.648 10.303 1.00 0.40 C ATOM 149 C ALA A 11 12.832 1.440 10.067 1.00 1.22 C ATOM 150 O ALA A 11 12.763 0.450 10.796 1.00 12.01 O ATOM 151 CB ALA A 11 10.468 2.240 10.231 1.00 50.41 C ATOM 0 H ALA A 11 11.613 3.691 8.512 1.00 22.03 H new ATOM 0 HA ALA A 11 12.141 3.035 11.300 1.00 0.40 H new ATOM 0 HB1 ALA A 11 10.275 1.449 10.956 1.00 50.41 H new ATOM 0 HB2 ALA A 11 9.839 3.101 10.456 1.00 50.41 H new ATOM 0 HB3 ALA A 11 10.240 1.877 9.229 1.00 50.41 H new ATOM 157 N HIS A 12 13.676 1.528 9.044 1.00 22.40 N ATOM 158 CA HIS A 12 14.590 0.441 8.712 1.00 24.42 C ATOM 159 C HIS A 12 15.995 0.974 8.446 1.00 11.01 C ATOM 160 O HIS A 12 16.449 0.871 7.323 1.00 22.44 O ATOM 161 CB HIS A 12 14.083 -0.326 7.490 1.00 2.42 C ATOM 162 CG HIS A 12 14.584 -1.735 7.417 1.00 74.31 C ATOM 163 ND1 HIS A 12 14.242 -2.704 8.337 1.00 74.14 N ATOM 164 CD2 HIS A 12 15.404 -2.338 6.525 1.00 71.31 C ATOM 165 CE1 HIS A 12 14.831 -3.842 8.015 1.00 43.54 C ATOM 166 NE2 HIS A 12 15.542 -3.647 6.919 1.00 42.44 N ATOM 0 H HIS A 12 13.746 2.340 8.431 1.00 22.40 H new ATOM 0 HA HIS A 12 14.633 -0.237 9.564 1.00 24.42 H new ATOM 0 HB2 HIS A 12 12.993 -0.337 7.505 1.00 2.42 H new ATOM 0 HB3 HIS A 12 14.384 0.205 6.587 1.00 2.42 H new ATOM 0 HD2 HIS A 12 15.864 -1.876 5.664 1.00 71.31 H new ATOM 0 HE1 HIS A 12 14.746 -4.773 8.556 1.00 43.54 H new ATOM 0 HE2 HIS A 12 16.103 -4.354 6.443 1.00 42.44 H new HETATM 174 N I4G A 13 16.723 1.609 9.650 1.00 33.24 N HETATM 175 CB I4G A 13 18.079 2.167 9.553 1.00 53.32 C HETATM 176 CG I4G A 13 18.232 3.086 8.314 1.00 5.22 C HETATM 177 CD1 I4G A 13 17.237 4.270 8.361 1.00 11.53 C HETATM 178 CD2 I4G A 13 19.675 3.624 8.239 1.00 1.11 C HETATM 179 CA I4G A 13 16.176 1.595 11.019 1.00 2.01 C HETATM 180 C I4G A 13 16.184 2.932 11.718 1.00 11.54 C HETATM 181 O I4G A 13 16.340 3.991 11.109 1.00 61.41 O ATOM 193 N VAL A 14 16.041 2.873 13.039 1.00 60.34 N ATOM 194 CA VAL A 14 16.061 4.074 13.865 1.00 63.21 C ATOM 195 C VAL A 14 17.359 4.173 14.658 1.00 3.23 C ATOM 196 O VAL A 14 17.405 4.794 15.719 1.00 13.32 O ATOM 197 CB VAL A 14 14.871 4.103 14.843 1.00 65.45 C ATOM 198 CG1 VAL A 14 14.655 5.509 15.379 1.00 51.40 C ATOM 199 CG2 VAL A 14 13.613 3.582 14.165 1.00 50.01 C ATOM 0 H VAL A 14 15.910 2.006 13.560 1.00 60.34 H new ATOM 0 HA VAL A 14 15.986 4.925 13.188 1.00 63.21 H new ATOM 0 HB VAL A 14 15.099 3.450 15.686 1.00 65.45 H new ATOM 0 HG11 VAL A 14 13.810 5.510 16.068 1.00 51.40 H new ATOM 0 HG12 VAL A 14 15.551 5.840 15.903 1.00 51.40 H new ATOM 0 HG13 VAL A 14 14.448 6.186 14.551 1.00 51.40 H new ATOM 0 HG21 VAL A 14 12.782 3.609 14.870 1.00 50.01 H new ATOM 0 HG22 VAL A 14 13.379 4.207 13.303 1.00 50.01 H new ATOM 0 HG23 VAL A 14 13.776 2.556 13.835 1.00 50.01 H new ATOM 209 N GLY A 15 18.415 3.556 14.136 1.00 50.34 N ATOM 210 CA GLY A 15 19.701 3.587 14.808 1.00 14.41 C ATOM 211 C GLY A 15 20.238 4.996 14.967 1.00 71.14 C ATOM 212 O GLY A 15 20.311 5.518 16.079 1.00 54.15 O ATOM 0 H GLY A 15 18.403 3.035 13.259 1.00 50.34 H new ATOM 0 HA2 GLY A 15 19.605 3.125 15.791 1.00 14.41 H new ATOM 0 HA3 GLY A 15 20.417 2.990 14.243 1.00 14.41 H new ATOM 216 N ALA A 16 20.617 5.612 13.852 1.00 61.13 N ATOM 217 CA ALA A 16 21.150 6.968 13.872 1.00 44.31 C ATOM 218 C ALA A 16 20.099 7.965 14.349 1.00 70.52 C ATOM 219 O ALA A 16 20.373 8.811 15.200 1.00 23.44 O ATOM 220 CB ALA A 16 21.660 7.356 12.491 1.00 33.25 C ATOM 0 H ALA A 16 20.565 5.193 12.923 1.00 61.13 H new ATOM 0 HA ALA A 16 21.982 6.993 14.575 1.00 44.31 H new ATOM 0 HB1 ALA A 16 22.055 8.371 12.521 1.00 33.25 H new ATOM 0 HB2 ALA A 16 22.449 6.668 12.188 1.00 33.25 H new ATOM 0 HB3 ALA A 16 20.841 7.307 11.774 1.00 33.25 H new ATOM 226 N ILE A 17 18.896 7.859 13.794 1.00 21.14 N ATOM 227 CA ILE A 17 17.804 8.751 14.164 1.00 21.31 C ATOM 228 C ILE A 17 17.615 8.791 15.677 1.00 45.13 C ATOM 229 O ILE A 17 17.228 9.816 16.237 1.00 43.10 O ATOM 230 CB ILE A 17 16.480 8.323 13.504 1.00 11.02 C ATOM 231 CG1 ILE A 17 16.625 8.308 11.981 1.00 3.11 C ATOM 232 CG2 ILE A 17 15.353 9.255 13.925 1.00 62.30 C ATOM 233 CD1 ILE A 17 15.453 7.672 11.268 1.00 34.13 C ATOM 0 H ILE A 17 18.653 7.165 13.087 1.00 21.14 H new ATOM 0 HA ILE A 17 18.074 9.745 13.808 1.00 21.31 H new ATOM 0 HB ILE A 17 16.235 7.314 13.837 1.00 11.02 H new ATOM 0 HG12 ILE A 17 16.744 9.332 11.626 1.00 3.11 H new ATOM 0 HG13 ILE A 17 17.536 7.771 11.716 1.00 3.11 H new ATOM 0 HG21 ILE A 17 14.424 8.940 13.450 1.00 62.30 H new ATOM 0 HG22 ILE A 17 15.237 9.220 15.008 1.00 62.30 H new ATOM 0 HG23 ILE A 17 15.590 10.274 13.618 1.00 62.30 H new ATOM 0 HD11 ILE A 17 15.625 7.697 10.192 1.00 34.13 H new ATOM 0 HD12 ILE A 17 15.346 6.638 11.595 1.00 34.13 H new ATOM 0 HD13 ILE A 17 14.542 8.223 11.503 1.00 34.13 H new ATOM 245 N ALA A 18 17.894 7.669 16.332 1.00 14.14 N ATOM 246 CA ALA A 18 17.758 7.577 17.781 1.00 44.12 C ATOM 247 C ALA A 18 18.768 8.478 18.485 1.00 60.54 C ATOM 248 O ALA A 18 18.397 9.322 19.300 1.00 64.53 O ATOM 249 CB ALA A 18 17.927 6.135 18.236 1.00 11.21 C ATOM 0 H ALA A 18 18.215 6.811 15.883 1.00 14.14 H new ATOM 0 HA ALA A 18 16.758 7.917 18.050 1.00 44.12 H new ATOM 0 HB1 ALA A 18 17.823 6.081 19.320 1.00 11.21 H new ATOM 0 HB2 ALA A 18 17.164 5.514 17.767 1.00 11.21 H new ATOM 0 HB3 ALA A 18 18.915 5.776 17.948 1.00 11.21 H new ATOM 255 N GLU A 19 20.045 8.291 18.164 1.00 33.15 N ATOM 256 CA GLU A 19 21.107 9.086 18.768 1.00 2.34 C ATOM 257 C GLU A 19 20.894 10.573 18.499 1.00 50.11 C ATOM 258 O GLU A 19 21.403 11.427 19.226 1.00 21.31 O ATOM 259 CB GLU A 19 22.471 8.649 18.229 1.00 11.54 C ATOM 260 CG GLU A 19 23.519 8.452 19.312 1.00 14.41 C ATOM 261 CD GLU A 19 24.483 9.618 19.409 1.00 4.15 C ATOM 262 OE1 GLU A 19 24.104 10.654 19.996 1.00 65.40 O ATOM 263 OE2 GLU A 19 25.617 9.495 18.899 1.00 15.44 O ATOM 0 H GLU A 19 20.368 7.597 17.490 1.00 33.15 H new ATOM 0 HA GLU A 19 21.081 8.922 19.845 1.00 2.34 H new ATOM 0 HB2 GLU A 19 22.352 7.717 17.676 1.00 11.54 H new ATOM 0 HB3 GLU A 19 22.829 9.396 17.521 1.00 11.54 H new ATOM 0 HG2 GLU A 19 23.022 8.315 20.273 1.00 14.41 H new ATOM 0 HG3 GLU A 19 24.078 7.539 19.109 1.00 14.41 H new ATOM 270 N HIS A 20 20.138 10.876 17.448 1.00 22.40 N ATOM 271 CA HIS A 20 19.857 12.259 17.081 1.00 0.14 C ATOM 272 C HIS A 20 18.932 12.914 18.102 1.00 13.33 C ATOM 273 O HIS A 20 19.175 14.037 18.546 1.00 64.31 O ATOM 274 CB HIS A 20 19.227 12.322 15.690 1.00 55.20 C ATOM 275 CG HIS A 20 20.217 12.572 14.594 1.00 32.14 C ATOM 276 ND1 HIS A 20 21.107 13.625 14.610 1.00 21.34 N ATOM 277 CD2 HIS A 20 20.455 11.897 13.446 1.00 63.22 C ATOM 278 CE1 HIS A 20 21.849 13.587 13.518 1.00 2.41 C ATOM 279 NE2 HIS A 20 21.474 12.548 12.795 1.00 70.03 N ATOM 0 H HIS A 20 19.709 10.182 16.836 1.00 22.40 H new ATOM 0 HA HIS A 20 20.800 12.805 17.069 1.00 0.14 H new ATOM 0 HB2 HIS A 20 18.708 11.384 15.493 1.00 55.20 H new ATOM 0 HB3 HIS A 20 18.475 13.111 15.676 1.00 55.20 H new ATOM 0 HD2 HIS A 20 19.940 11.011 13.105 1.00 63.22 H new ATOM 0 HE1 HIS A 20 22.630 14.287 13.260 1.00 2.41 H new ATOM 0 HE2 HIS A 20 21.876 12.273 11.899 1.00 70.03 H new ATOM 287 N PHE A 21 17.869 12.207 18.470 1.00 31.53 N ATOM 288 CA PHE A 21 16.906 12.720 19.438 1.00 51.04 C ATOM 289 C PHE A 21 17.378 12.461 20.865 1.00 30.22 C ATOM 290 O PHE A 21 16.876 13.017 21.811 1.00 3.35 O ATOM 291 CB PHE A 21 15.536 12.076 19.216 1.00 31.55 C ATOM 292 CG PHE A 21 14.719 12.754 18.154 1.00 33.24 C ATOM 293 CD1 PHE A 21 13.948 13.865 18.458 1.00 22.41 C ATOM 294 CD2 PHE A 21 14.721 12.280 16.852 1.00 15.22 C ATOM 295 CE1 PHE A 21 13.195 14.491 17.483 1.00 43.40 C ATOM 296 CE2 PHE A 21 13.970 12.903 15.873 1.00 41.01 C ATOM 297 CZ PHE A 21 13.206 14.009 16.189 1.00 54.21 C ATOM 0 H PHE A 21 17.652 11.277 18.112 1.00 31.53 H new ATOM 0 HA PHE A 21 16.821 13.797 19.293 1.00 51.04 H new ATOM 0 HB2 PHE A 21 15.675 11.030 18.943 1.00 31.55 H new ATOM 0 HB3 PHE A 21 14.981 12.090 20.154 1.00 31.55 H new ATOM 0 HD1 PHE A 21 13.936 14.246 19.469 1.00 22.41 H new ATOM 0 HD2 PHE A 21 15.316 11.415 16.599 1.00 15.22 H new ATOM 0 HE1 PHE A 21 12.599 15.356 17.733 1.00 43.40 H new ATOM 0 HE2 PHE A 21 13.981 12.525 14.861 1.00 41.01 H new ATOM 0 HZ PHE A 21 12.618 14.496 15.425 1.00 54.21 H new HETATM 307 N NH2 A 22 18.511 11.465 21.024 1.00 23.32 N TER 310 NH2 A 22