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= 0.0168 (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=-0.07) USER MOD Single : A 20 HIS : no HD1:sc= -0.0774 X(o=-0.077,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.730 0.770 -3.299 1.00 75.42 N ATOM 2 CA GLY A 1 -2.612 0.828 -4.744 1.00 64.43 C ATOM 3 C GLY A 1 -2.112 2.173 -5.231 1.00 55.45 C ATOM 4 O GLY A 1 -1.272 2.803 -4.587 1.00 61.54 O ATOM 0 H1 GLY A 1 -2.391 -0.153 -2.960 1.00 75.42 H new ATOM 0 H2 GLY A 1 -2.158 1.527 -2.873 1.00 75.42 H new ATOM 0 H3 GLY A 1 -3.726 0.894 -3.027 1.00 75.42 H new ATOM 0 HA2 GLY A 1 -1.931 0.047 -5.081 1.00 64.43 H new ATOM 0 HA3 GLY A 1 -3.583 0.620 -5.193 1.00 64.43 H new ATOM 8 N LEU A 2 -2.629 2.616 -6.372 1.00 41.44 N ATOM 9 CA LEU A 2 -2.229 3.896 -6.947 1.00 54.41 C ATOM 10 C LEU A 2 -3.118 5.025 -6.434 1.00 31.11 C ATOM 11 O LEU A 2 -2.811 6.203 -6.617 1.00 54.05 O ATOM 12 CB LEU A 2 -2.295 3.835 -8.474 1.00 64.31 C ATOM 13 CG LEU A 2 -1.667 2.600 -9.123 1.00 55.54 C ATOM 14 CD1 LEU A 2 -2.693 1.484 -9.249 1.00 42.44 C ATOM 15 CD2 LEU A 2 -1.088 2.951 -10.486 1.00 41.11 C ATOM 0 H LEU A 2 -3.326 2.108 -6.917 1.00 41.44 H new ATOM 0 HA LEU A 2 -1.202 4.098 -6.641 1.00 54.41 H new ATOM 0 HB2 LEU A 2 -3.341 3.887 -8.775 1.00 64.31 H new ATOM 0 HB3 LEU A 2 -1.803 4.721 -8.875 1.00 64.31 H new ATOM 0 HG LEU A 2 -0.856 2.250 -8.485 1.00 55.54 H new ATOM 0 HD11 LEU A 2 -2.229 0.614 -9.713 1.00 42.44 H new ATOM 0 HD12 LEU A 2 -3.061 1.215 -8.259 1.00 42.44 H new ATOM 0 HD13 LEU A 2 -3.525 1.823 -9.866 1.00 42.44 H new ATOM 0 HD21 LEU A 2 -0.645 2.061 -10.933 1.00 41.11 H new ATOM 0 HD22 LEU A 2 -1.881 3.326 -11.133 1.00 41.11 H new ATOM 0 HD23 LEU A 2 -0.322 3.718 -10.369 1.00 41.11 H new ATOM 27 N PHE A 3 -4.220 4.657 -5.788 1.00 64.42 N ATOM 28 CA PHE A 3 -5.153 5.638 -5.247 1.00 24.22 C ATOM 29 C PHE A 3 -4.432 6.630 -4.338 1.00 73.41 C ATOM 30 O PHE A 3 -4.862 7.772 -4.184 1.00 1.03 O ATOM 31 CB PHE A 3 -6.270 4.937 -4.471 1.00 60.14 C ATOM 32 CG PHE A 3 -7.519 4.726 -5.279 1.00 1.13 C ATOM 33 CD1 PHE A 3 -7.448 4.245 -6.576 1.00 51.21 C ATOM 34 CD2 PHE A 3 -8.764 5.009 -4.740 1.00 43.51 C ATOM 35 CE1 PHE A 3 -8.596 4.050 -7.322 1.00 25.23 C ATOM 36 CE2 PHE A 3 -9.914 4.816 -5.481 1.00 35.44 C ATOM 37 CZ PHE A 3 -9.830 4.336 -6.773 1.00 52.44 C ATOM 0 H PHE A 3 -4.488 3.686 -5.627 1.00 64.42 H new ATOM 0 HA PHE A 3 -5.589 6.187 -6.082 1.00 24.22 H new ATOM 0 HB2 PHE A 3 -5.907 3.971 -4.119 1.00 60.14 H new ATOM 0 HB3 PHE A 3 -6.514 5.527 -3.587 1.00 60.14 H new ATOM 0 HD1 PHE A 3 -6.485 4.020 -7.010 1.00 51.21 H new ATOM 0 HD2 PHE A 3 -8.836 5.384 -3.730 1.00 43.51 H new ATOM 0 HE1 PHE A 3 -8.527 3.675 -8.332 1.00 25.23 H new ATOM 0 HE2 PHE A 3 -10.878 5.040 -5.050 1.00 35.44 H new ATOM 0 HZ PHE A 3 -10.728 4.185 -7.353 1.00 52.44 H new ATOM 47 N GLY A 4 -3.333 6.183 -3.738 1.00 31.12 N ATOM 48 CA GLY A 4 -2.571 7.042 -2.851 1.00 44.43 C ATOM 49 C GLY A 4 -1.434 7.748 -3.564 1.00 21.12 C ATOM 50 O GLY A 4 -0.870 8.712 -3.046 1.00 25.43 O ATOM 0 H GLY A 4 -2.957 5.242 -3.850 1.00 31.12 H new ATOM 0 HA2 GLY A 4 -3.236 7.784 -2.409 1.00 44.43 H new ATOM 0 HA3 GLY A 4 -2.168 6.447 -2.031 1.00 44.43 H new ATOM 54 N VAL A 5 -1.095 7.267 -4.756 1.00 31.43 N ATOM 55 CA VAL A 5 -0.018 7.857 -5.541 1.00 4.24 C ATOM 56 C VAL A 5 -0.541 8.969 -6.443 1.00 3.11 C ATOM 57 O VAL A 5 0.112 9.998 -6.620 1.00 42.45 O ATOM 58 CB VAL A 5 0.691 6.799 -6.407 1.00 20.23 C ATOM 59 CG1 VAL A 5 1.933 7.387 -7.059 1.00 30.10 C ATOM 60 CG2 VAL A 5 1.045 5.578 -5.572 1.00 32.54 C ATOM 0 H VAL A 5 -1.551 6.470 -5.199 1.00 31.43 H new ATOM 0 HA VAL A 5 0.698 8.274 -4.833 1.00 4.24 H new ATOM 0 HB VAL A 5 0.009 6.485 -7.197 1.00 20.23 H new ATOM 0 HG11 VAL A 5 2.420 6.625 -7.667 1.00 30.10 H new ATOM 0 HG12 VAL A 5 1.648 8.228 -7.691 1.00 30.10 H new ATOM 0 HG13 VAL A 5 2.621 7.730 -6.287 1.00 30.10 H new ATOM 0 HG21 VAL A 5 1.545 4.841 -6.200 1.00 32.54 H new ATOM 0 HG22 VAL A 5 1.709 5.873 -4.759 1.00 32.54 H new ATOM 0 HG23 VAL A 5 0.135 5.144 -5.158 1.00 32.54 H new ATOM 70 N LEU A 6 -1.723 8.756 -7.011 1.00 25.23 N ATOM 71 CA LEU A 6 -2.335 9.741 -7.895 1.00 72.34 C ATOM 72 C LEU A 6 -2.609 11.044 -7.152 1.00 43.54 C ATOM 73 O LEU A 6 -2.637 12.118 -7.753 1.00 4.33 O ATOM 74 CB LEU A 6 -3.638 9.190 -8.479 1.00 45.45 C ATOM 75 CG LEU A 6 -3.558 8.653 -9.909 1.00 23.13 C ATOM 76 CD1 LEU A 6 -4.862 7.974 -10.297 1.00 51.34 C ATOM 77 CD2 LEU A 6 -3.227 9.774 -10.883 1.00 11.44 C ATOM 0 H LEU A 6 -2.276 7.910 -6.875 1.00 25.23 H new ATOM 0 HA LEU A 6 -1.638 9.947 -8.707 1.00 72.34 H new ATOM 0 HB2 LEU A 6 -3.993 8.389 -7.831 1.00 45.45 H new ATOM 0 HB3 LEU A 6 -4.388 9.980 -8.450 1.00 45.45 H new ATOM 0 HG LEU A 6 -2.759 7.913 -9.955 1.00 23.13 H new ATOM 0 HD11 LEU A 6 -4.787 7.598 -11.317 1.00 51.34 H new ATOM 0 HD12 LEU A 6 -5.056 7.144 -9.618 1.00 51.34 H new ATOM 0 HD13 LEU A 6 -5.679 8.693 -10.234 1.00 51.34 H new ATOM 0 HD21 LEU A 6 -3.174 9.373 -11.895 1.00 11.44 H new ATOM 0 HD22 LEU A 6 -4.003 10.538 -10.835 1.00 11.44 H new ATOM 0 HD23 LEU A 6 -2.266 10.215 -10.617 1.00 11.44 H new ATOM 89 N ALA A 7 -2.808 10.942 -5.842 1.00 40.44 N ATOM 90 CA ALA A 7 -3.075 12.114 -5.017 1.00 22.43 C ATOM 91 C ALA A 7 -1.798 12.906 -4.759 1.00 43.11 C ATOM 92 O ALA A 7 -1.836 14.122 -4.570 1.00 54.14 O ATOM 93 CB ALA A 7 -3.714 11.697 -3.701 1.00 32.15 C ATOM 0 H ALA A 7 -2.789 10.060 -5.329 1.00 40.44 H new ATOM 0 HA ALA A 7 -3.768 12.759 -5.558 1.00 22.43 H new ATOM 0 HB1 ALA A 7 -3.908 12.582 -3.094 1.00 32.15 H new ATOM 0 HB2 ALA A 7 -4.653 11.180 -3.900 1.00 32.15 H new ATOM 0 HB3 ALA A 7 -3.039 11.030 -3.164 1.00 32.15 H new ATOM 99 N LYS A 8 -0.666 12.210 -4.752 1.00 31.33 N ATOM 100 CA LYS A 8 0.624 12.848 -4.518 1.00 31.43 C ATOM 101 C LYS A 8 1.000 13.757 -5.683 1.00 3.32 C ATOM 102 O LYS A 8 1.699 14.755 -5.504 1.00 1.01 O ATOM 103 CB LYS A 8 1.710 11.789 -4.312 1.00 73.00 C ATOM 104 CG LYS A 8 1.979 11.470 -2.852 1.00 5.23 C ATOM 105 CD LYS A 8 3.043 12.385 -2.269 1.00 24.15 C ATOM 106 CE LYS A 8 2.436 13.425 -1.340 1.00 1.03 C ATOM 107 NZ LYS A 8 2.325 12.923 0.058 1.00 54.11 N ATOM 0 H LYS A 8 -0.616 11.203 -4.906 1.00 31.33 H new ATOM 0 HA LYS A 8 0.543 13.456 -3.617 1.00 31.43 H new ATOM 0 HB2 LYS A 8 1.416 10.874 -4.827 1.00 73.00 H new ATOM 0 HB3 LYS A 8 2.634 12.133 -4.776 1.00 73.00 H new ATOM 0 HG2 LYS A 8 1.057 11.572 -2.280 1.00 5.23 H new ATOM 0 HG3 LYS A 8 2.299 10.432 -2.758 1.00 5.23 H new ATOM 0 HD2 LYS A 8 3.776 11.791 -1.723 1.00 24.15 H new ATOM 0 HD3 LYS A 8 3.577 12.885 -3.077 1.00 24.15 H new ATOM 0 HE2 LYS A 8 3.049 14.327 -1.355 1.00 1.03 H new ATOM 0 HE3 LYS A 8 1.448 13.705 -1.705 1.00 1.03 H new ATOM 0 HZ1 LYS A 8 1.907 13.661 0.660 1.00 54.11 H new ATOM 0 HZ2 LYS A 8 1.720 12.077 0.076 1.00 54.11 H new ATOM 0 HZ3 LYS A 8 3.271 12.680 0.416 1.00 54.11 H new ATOM 121 N VAL A 9 0.532 13.407 -6.876 1.00 54.45 N ATOM 122 CA VAL A 9 0.817 14.194 -8.070 1.00 71.05 C ATOM 123 C VAL A 9 0.036 15.504 -8.065 1.00 65.44 C ATOM 124 O VAL A 9 0.486 16.508 -8.616 1.00 41.01 O ATOM 125 CB VAL A 9 0.477 13.411 -9.353 1.00 14.33 C ATOM 126 CG1 VAL A 9 0.878 14.206 -10.586 1.00 13.30 C ATOM 127 CG2 VAL A 9 1.156 12.050 -9.342 1.00 13.15 C ATOM 0 H VAL A 9 -0.046 12.583 -7.042 1.00 54.45 H new ATOM 0 HA VAL A 9 1.885 14.411 -8.058 1.00 71.05 H new ATOM 0 HB VAL A 9 -0.601 13.253 -9.387 1.00 14.33 H new ATOM 0 HG11 VAL A 9 0.630 13.637 -11.482 1.00 13.30 H new ATOM 0 HG12 VAL A 9 0.341 15.154 -10.598 1.00 13.30 H new ATOM 0 HG13 VAL A 9 1.951 14.397 -10.563 1.00 13.30 H new ATOM 0 HG21 VAL A 9 0.905 11.511 -10.255 1.00 13.15 H new ATOM 0 HG22 VAL A 9 2.236 12.183 -9.284 1.00 13.15 H new ATOM 0 HG23 VAL A 9 0.814 11.480 -8.478 1.00 13.15 H new ATOM 137 N ALA A 10 -1.135 15.485 -7.439 1.00 15.11 N ATOM 138 CA ALA A 10 -1.978 16.672 -7.360 1.00 20.15 C ATOM 139 C ALA A 10 -1.255 17.812 -6.649 1.00 75.42 C ATOM 140 O ALA A 10 -1.623 18.977 -6.792 1.00 54.13 O ATOM 141 CB ALA A 10 -3.283 16.346 -6.647 1.00 44.44 C ATOM 0 H ALA A 10 -1.522 14.661 -6.979 1.00 15.11 H new ATOM 0 HA ALA A 10 -2.203 16.996 -8.376 1.00 20.15 H new ATOM 0 HB1 ALA A 10 -3.903 17.241 -6.595 1.00 44.44 H new ATOM 0 HB2 ALA A 10 -3.814 15.569 -7.197 1.00 44.44 H new ATOM 0 HB3 ALA A 10 -3.068 15.994 -5.638 1.00 44.44 H new ATOM 147 N ALA A 11 -0.226 17.467 -5.883 1.00 31.34 N ATOM 148 CA ALA A 11 0.549 18.461 -5.151 1.00 15.40 C ATOM 149 C ALA A 11 1.529 19.179 -6.072 1.00 5.22 C ATOM 150 O ALA A 11 2.231 20.100 -5.651 1.00 61.25 O ATOM 151 CB ALA A 11 1.290 17.807 -3.994 1.00 54.04 C ATOM 0 H ALA A 11 0.091 16.506 -5.753 1.00 31.34 H new ATOM 0 HA ALA A 11 -0.143 19.202 -4.751 1.00 15.40 H new ATOM 0 HB1 ALA A 11 1.864 18.562 -3.457 1.00 54.04 H new ATOM 0 HB2 ALA A 11 0.572 17.347 -3.316 1.00 54.04 H new ATOM 0 HB3 ALA A 11 1.966 17.044 -4.380 1.00 54.04 H new ATOM 157 N HIS A 12 1.574 18.752 -7.330 1.00 22.13 N ATOM 158 CA HIS A 12 2.470 19.354 -8.310 1.00 41.54 C ATOM 159 C HIS A 12 1.680 19.987 -9.452 1.00 73.10 C ATOM 160 O HIS A 12 1.401 19.297 -10.413 1.00 51.34 O ATOM 161 CB HIS A 12 3.435 18.305 -8.863 1.00 5.41 C ATOM 162 CG HIS A 12 4.866 18.558 -8.499 1.00 63.23 C ATOM 163 ND1 HIS A 12 5.524 19.732 -8.801 1.00 71.43 N ATOM 164 CD2 HIS A 12 5.766 17.780 -7.853 1.00 60.22 C ATOM 165 CE1 HIS A 12 6.767 19.664 -8.358 1.00 74.04 C ATOM 166 NE2 HIS A 12 6.939 18.490 -7.779 1.00 21.25 N ATOM 0 H HIS A 12 1.000 17.991 -7.694 1.00 22.13 H new ATOM 0 HA HIS A 12 3.042 20.135 -7.810 1.00 41.54 H new ATOM 0 HB2 HIS A 12 3.142 17.323 -8.492 1.00 5.41 H new ATOM 0 HB3 HIS A 12 3.344 18.276 -9.949 1.00 5.41 H new ATOM 0 HD2 HIS A 12 5.594 16.786 -7.468 1.00 60.22 H new ATOM 0 HE1 HIS A 12 7.515 20.437 -8.453 1.00 74.04 H new ATOM 0 HE2 HIS A 12 7.803 18.163 -7.347 1.00 21.25 H new HETATM 174 N I4G A 13 1.299 21.473 -9.277 1.00 20.44 N HETATM 175 CB I4G A 13 1.669 22.250 -8.086 1.00 13.54 C HETATM 176 CG I4G A 13 3.151 22.701 -8.133 1.00 13.45 C HETATM 177 CD1 I4G A 13 3.316 24.020 -8.926 1.00 71.04 C HETATM 178 CD2 I4G A 13 3.685 22.889 -6.699 1.00 21.22 C HETATM 179 CA I4G A 13 0.431 22.198 -10.221 1.00 72.43 C HETATM 180 C I4G A 13 -0.831 21.467 -10.611 1.00 51.33 C HETATM 181 O I4G A 13 -1.048 20.304 -10.271 1.00 1.34 O ATOM 193 N VAL A 14 -1.668 22.166 -11.373 1.00 25.25 N ATOM 194 CA VAL A 14 -2.915 21.592 -11.863 1.00 12.32 C ATOM 195 C VAL A 14 -3.235 22.091 -13.268 1.00 25.14 C ATOM 196 O VAL A 14 -4.305 22.645 -13.513 1.00 34.24 O ATOM 197 CB VAL A 14 -4.093 21.930 -10.930 1.00 11.42 C ATOM 198 CG1 VAL A 14 -5.317 21.103 -11.293 1.00 42.21 C ATOM 199 CG2 VAL A 14 -3.702 21.709 -9.477 1.00 22.44 C ATOM 0 H VAL A 14 -1.504 23.130 -11.664 1.00 25.25 H new ATOM 0 HA VAL A 14 -2.778 20.511 -11.887 1.00 12.32 H new ATOM 0 HB VAL A 14 -4.345 22.983 -11.059 1.00 11.42 H new ATOM 0 HG11 VAL A 14 -6.139 21.356 -10.623 1.00 42.21 H new ATOM 0 HG12 VAL A 14 -5.609 21.317 -12.321 1.00 42.21 H new ATOM 0 HG13 VAL A 14 -5.082 20.043 -11.195 1.00 42.21 H new ATOM 0 HG21 VAL A 14 -4.546 21.953 -8.832 1.00 22.44 H new ATOM 0 HG22 VAL A 14 -3.422 20.666 -9.330 1.00 22.44 H new ATOM 0 HG23 VAL A 14 -2.857 22.350 -9.226 1.00 22.44 H new ATOM 209 N GLY A 15 -2.297 21.890 -14.189 1.00 21.33 N ATOM 210 CA GLY A 15 -2.497 22.324 -15.559 1.00 14.43 C ATOM 211 C GLY A 15 -3.160 21.262 -16.413 1.00 70.00 C ATOM 212 O GLY A 15 -4.297 21.430 -16.853 1.00 31.44 O ATOM 0 H GLY A 15 -1.402 21.434 -14.010 1.00 21.33 H new ATOM 0 HA2 GLY A 15 -3.110 23.226 -15.565 1.00 14.43 H new ATOM 0 HA3 GLY A 15 -1.535 22.589 -15.997 1.00 14.43 H new ATOM 216 N ALA A 16 -2.447 20.166 -16.650 1.00 62.12 N ATOM 217 CA ALA A 16 -2.973 19.072 -17.457 1.00 42.13 C ATOM 218 C ALA A 16 -4.345 18.633 -16.959 1.00 33.43 C ATOM 219 O ALA A 16 -5.226 18.298 -17.752 1.00 22.54 O ATOM 220 CB ALA A 16 -2.005 17.898 -17.449 1.00 74.24 C ATOM 0 H ALA A 16 -1.503 20.012 -16.295 1.00 62.12 H new ATOM 0 HA ALA A 16 -3.085 19.429 -18.481 1.00 42.13 H new ATOM 0 HB1 ALA A 16 -2.410 17.088 -18.055 1.00 74.24 H new ATOM 0 HB2 ALA A 16 -1.046 18.214 -17.860 1.00 74.24 H new ATOM 0 HB3 ALA A 16 -1.864 17.550 -16.426 1.00 74.24 H new ATOM 226 N ILE A 17 -4.520 18.636 -15.642 1.00 21.35 N ATOM 227 CA ILE A 17 -5.786 18.238 -15.038 1.00 63.54 C ATOM 228 C ILE A 17 -6.955 18.989 -15.667 1.00 25.23 C ATOM 229 O ILE A 17 -8.037 18.432 -15.850 1.00 44.32 O ATOM 230 CB ILE A 17 -5.788 18.486 -13.518 1.00 41.04 C ATOM 231 CG1 ILE A 17 -4.706 17.643 -12.840 1.00 42.23 C ATOM 232 CG2 ILE A 17 -7.156 18.172 -12.932 1.00 53.14 C ATOM 233 CD1 ILE A 17 -4.871 16.156 -13.062 1.00 43.12 C ATOM 0 H ILE A 17 -3.801 18.910 -14.972 1.00 21.35 H new ATOM 0 HA ILE A 17 -5.902 17.170 -15.223 1.00 63.54 H new ATOM 0 HB ILE A 17 -5.569 19.538 -13.336 1.00 41.04 H new ATOM 0 HG12 ILE A 17 -3.729 17.952 -13.213 1.00 42.23 H new ATOM 0 HG13 ILE A 17 -4.717 17.846 -11.769 1.00 42.23 H new ATOM 0 HG21 ILE A 17 -7.141 18.352 -11.857 1.00 53.14 H new ATOM 0 HG22 ILE A 17 -7.906 18.811 -13.397 1.00 53.14 H new ATOM 0 HG23 ILE A 17 -7.402 17.127 -13.121 1.00 53.14 H new ATOM 0 HD11 ILE A 17 -4.069 15.621 -12.553 1.00 43.12 H new ATOM 0 HD12 ILE A 17 -5.833 15.833 -12.663 1.00 43.12 H new ATOM 0 HD13 ILE A 17 -4.830 15.941 -14.130 1.00 43.12 H new ATOM 245 N ALA A 18 -6.728 20.256 -15.996 1.00 44.21 N ATOM 246 CA ALA A 18 -7.760 21.083 -16.608 1.00 13.22 C ATOM 247 C ALA A 18 -7.993 20.685 -18.061 1.00 74.22 C ATOM 248 O ALA A 18 -9.134 20.577 -18.509 1.00 34.33 O ATOM 249 CB ALA A 18 -7.382 22.554 -16.516 1.00 1.01 C ATOM 0 H ALA A 18 -5.838 20.732 -15.849 1.00 44.21 H new ATOM 0 HA ALA A 18 -8.689 20.923 -16.061 1.00 13.22 H new ATOM 0 HB1 ALA A 18 -8.162 23.160 -16.977 1.00 1.01 H new ATOM 0 HB2 ALA A 18 -7.274 22.837 -15.469 1.00 1.01 H new ATOM 0 HB3 ALA A 18 -6.439 22.720 -17.036 1.00 1.01 H new ATOM 255 N GLU A 19 -6.905 20.469 -18.793 1.00 24.54 N ATOM 256 CA GLU A 19 -6.992 20.084 -20.196 1.00 72.44 C ATOM 257 C GLU A 19 -7.659 18.719 -20.346 1.00 11.22 C ATOM 258 O GLU A 19 -8.180 18.384 -21.410 1.00 33.52 O ATOM 259 CB GLU A 19 -5.599 20.054 -20.828 1.00 41.41 C ATOM 260 CG GLU A 19 -5.549 20.660 -22.221 1.00 13.02 C ATOM 261 CD GLU A 19 -4.140 20.733 -22.775 1.00 42.42 C ATOM 262 OE1 GLU A 19 -3.569 19.667 -23.086 1.00 21.23 O ATOM 263 OE2 GLU A 19 -3.608 21.856 -22.898 1.00 42.23 O ATOM 0 H GLU A 19 -5.953 20.554 -18.437 1.00 24.54 H new ATOM 0 HA GLU A 19 -7.601 20.826 -20.712 1.00 72.44 H new ATOM 0 HB2 GLU A 19 -4.905 20.591 -20.182 1.00 41.41 H new ATOM 0 HB3 GLU A 19 -5.254 19.021 -20.878 1.00 41.41 H new ATOM 0 HG2 GLU A 19 -6.169 20.068 -22.893 1.00 13.02 H new ATOM 0 HG3 GLU A 19 -5.977 21.662 -22.193 1.00 13.02 H new ATOM 270 N HIS A 20 -7.638 17.936 -19.272 1.00 31.01 N ATOM 271 CA HIS A 20 -8.240 16.608 -19.283 1.00 34.45 C ATOM 272 C HIS A 20 -9.749 16.693 -19.068 1.00 44.23 C ATOM 273 O HIS A 20 -10.518 15.969 -19.701 1.00 2.23 O ATOM 274 CB HIS A 20 -7.609 15.730 -18.202 1.00 30.42 C ATOM 275 CG HIS A 20 -6.259 15.199 -18.574 1.00 70.33 C ATOM 276 ND1 HIS A 20 -5.955 14.734 -19.836 1.00 73.44 N ATOM 277 CD2 HIS A 20 -5.129 15.062 -17.843 1.00 5.34 C ATOM 278 CE1 HIS A 20 -4.697 14.332 -19.864 1.00 41.44 C ATOM 279 NE2 HIS A 20 -4.173 14.522 -18.667 1.00 24.30 N ATOM 0 H HIS A 20 -7.211 18.198 -18.384 1.00 31.01 H new ATOM 0 HA HIS A 20 -8.054 16.160 -20.259 1.00 34.45 H new ATOM 0 HB2 HIS A 20 -7.522 16.307 -17.282 1.00 30.42 H new ATOM 0 HB3 HIS A 20 -8.274 14.893 -17.992 1.00 30.42 H new ATOM 0 HD2 HIS A 20 -5.002 15.328 -16.804 1.00 5.34 H new ATOM 0 HE1 HIS A 20 -4.184 13.918 -20.720 1.00 41.44 H new ATOM 0 HE2 HIS A 20 -3.214 14.303 -18.398 1.00 24.30 H new ATOM 287 N PHE A 21 -10.165 17.582 -18.172 1.00 64.02 N ATOM 288 CA PHE A 21 -11.581 17.761 -17.873 1.00 64.21 C ATOM 289 C PHE A 21 -12.135 18.992 -18.584 1.00 74.43 C ATOM 290 O PHE A 21 -13.150 19.534 -18.219 1.00 22.34 O ATOM 291 CB PHE A 21 -11.792 17.892 -16.363 1.00 72.44 C ATOM 292 CG PHE A 21 -11.213 16.751 -15.576 1.00 12.21 C ATOM 293 CD1 PHE A 21 -11.585 15.445 -15.848 1.00 61.53 C ATOM 294 CD2 PHE A 21 -10.298 16.986 -14.563 1.00 25.01 C ATOM 295 CE1 PHE A 21 -11.054 14.393 -15.126 1.00 24.32 C ATOM 296 CE2 PHE A 21 -9.763 15.938 -13.837 1.00 44.34 C ATOM 297 CZ PHE A 21 -10.142 14.640 -14.118 1.00 51.23 C ATOM 0 H PHE A 21 -9.542 18.190 -17.640 1.00 64.02 H new ATOM 0 HA PHE A 21 -12.117 16.883 -18.233 1.00 64.21 H new ATOM 0 HB2 PHE A 21 -11.342 18.824 -16.021 1.00 72.44 H new ATOM 0 HB3 PHE A 21 -12.860 17.959 -16.158 1.00 72.44 H new ATOM 0 HD1 PHE A 21 -12.299 15.246 -16.634 1.00 61.53 H new ATOM 0 HD2 PHE A 21 -9.999 17.999 -14.338 1.00 25.01 H new ATOM 0 HE1 PHE A 21 -11.352 13.379 -15.349 1.00 24.32 H new ATOM 0 HE2 PHE A 21 -9.049 16.134 -13.051 1.00 44.34 H new ATOM 0 HZ PHE A 21 -9.726 13.820 -13.551 1.00 51.23 H new HETATM 307 N NH2 A 22 -11.338 19.492 -19.774 1.00 53.33 N TER 310 NH2 A 22