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+ -153:sc=0.000308 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.249 X(o=-0.25,f=-0.029) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.753 3.506 2.594 1.00 15.34 N ATOM 2 CA GLY A 1 -1.902 2.732 1.710 1.00 52.42 C ATOM 3 C GLY A 1 -1.333 3.565 0.578 1.00 73.31 C ATOM 4 O GLY A 1 -0.950 4.718 0.777 1.00 2.13 O ATOM 0 H1 GLY A 1 -2.746 3.080 3.543 1.00 15.34 H new ATOM 0 H2 GLY A 1 -2.399 4.482 2.650 1.00 15.34 H new ATOM 0 H3 GLY A 1 -3.725 3.511 2.224 1.00 15.34 H new ATOM 0 HA2 GLY A 1 -1.084 2.299 2.285 1.00 52.42 H new ATOM 0 HA3 GLY A 1 -2.474 1.902 1.295 1.00 52.42 H new ATOM 8 N LEU A 2 -1.276 2.980 -0.613 1.00 72.24 N ATOM 9 CA LEU A 2 -0.748 3.675 -1.782 1.00 70.44 C ATOM 10 C LEU A 2 -1.853 4.434 -2.510 1.00 2.44 C ATOM 11 O LEU A 2 -1.582 5.261 -3.381 1.00 13.44 O ATOM 12 CB LEU A 2 -0.085 2.679 -2.736 1.00 35.31 C ATOM 13 CG LEU A 2 0.861 1.663 -2.095 1.00 11.35 C ATOM 14 CD1 LEU A 2 0.100 0.415 -1.675 1.00 51.21 C ATOM 15 CD2 LEU A 2 1.988 1.306 -3.052 1.00 44.21 C ATOM 0 H LEU A 2 -1.589 2.026 -0.795 1.00 72.24 H new ATOM 0 HA LEU A 2 -0.003 4.394 -1.440 1.00 70.44 H new ATOM 0 HB2 LEU A 2 -0.869 2.134 -3.262 1.00 35.31 H new ATOM 0 HB3 LEU A 2 0.472 3.241 -3.486 1.00 35.31 H new ATOM 0 HG LEU A 2 1.297 2.114 -1.204 1.00 11.35 H new ATOM 0 HD11 LEU A 2 0.790 -0.296 -1.221 1.00 51.21 H new ATOM 0 HD12 LEU A 2 -0.671 0.685 -0.953 1.00 51.21 H new ATOM 0 HD13 LEU A 2 -0.365 -0.039 -2.550 1.00 51.21 H new ATOM 0 HD21 LEU A 2 2.651 0.582 -2.579 1.00 44.21 H new ATOM 0 HD22 LEU A 2 1.570 0.875 -3.962 1.00 44.21 H new ATOM 0 HD23 LEU A 2 2.551 2.205 -3.302 1.00 44.21 H new ATOM 27 N PHE A 3 -3.099 4.150 -2.145 1.00 25.24 N ATOM 28 CA PHE A 3 -4.245 4.807 -2.761 1.00 41.13 C ATOM 29 C PHE A 3 -4.109 6.325 -2.683 1.00 64.10 C ATOM 30 O PHE A 3 -4.641 7.051 -3.521 1.00 41.14 O ATOM 31 CB PHE A 3 -5.541 4.364 -2.079 1.00 52.45 C ATOM 32 CG PHE A 3 -6.247 3.251 -2.799 1.00 52.24 C ATOM 33 CD1 PHE A 3 -5.542 2.154 -3.268 1.00 11.34 C ATOM 34 CD2 PHE A 3 -7.616 3.302 -3.008 1.00 50.03 C ATOM 35 CE1 PHE A 3 -6.189 1.128 -3.930 1.00 62.12 C ATOM 36 CE2 PHE A 3 -8.268 2.279 -3.670 1.00 31.42 C ATOM 37 CZ PHE A 3 -7.553 1.191 -4.132 1.00 75.24 C ATOM 0 H PHE A 3 -3.340 3.469 -1.425 1.00 25.24 H new ATOM 0 HA PHE A 3 -4.277 4.516 -3.811 1.00 41.13 H new ATOM 0 HB2 PHE A 3 -5.316 4.043 -1.062 1.00 52.45 H new ATOM 0 HB3 PHE A 3 -6.212 5.219 -2.002 1.00 52.45 H new ATOM 0 HD1 PHE A 3 -4.474 2.100 -3.114 1.00 11.34 H new ATOM 0 HD2 PHE A 3 -8.180 4.151 -2.650 1.00 50.03 H new ATOM 0 HE1 PHE A 3 -5.628 0.278 -4.289 1.00 62.12 H new ATOM 0 HE2 PHE A 3 -9.335 2.330 -3.826 1.00 31.42 H new ATOM 0 HZ PHE A 3 -8.060 0.391 -4.650 1.00 75.24 H new ATOM 47 N GLY A 4 -3.391 6.797 -1.668 1.00 50.31 N ATOM 48 CA GLY A 4 -3.198 8.225 -1.498 1.00 3.44 C ATOM 49 C GLY A 4 -1.913 8.717 -2.135 1.00 73.21 C ATOM 50 O GLY A 4 -1.729 9.918 -2.332 1.00 73.02 O ATOM 0 H GLY A 4 -2.940 6.216 -0.961 1.00 50.31 H new ATOM 0 HA2 GLY A 4 -4.043 8.757 -1.935 1.00 3.44 H new ATOM 0 HA3 GLY A 4 -3.187 8.463 -0.434 1.00 3.44 H new ATOM 54 N VAL A 5 -1.021 7.786 -2.457 1.00 45.14 N ATOM 55 CA VAL A 5 0.254 8.131 -3.076 1.00 20.22 C ATOM 56 C VAL A 5 0.149 8.114 -4.597 1.00 2.23 C ATOM 57 O VAL A 5 0.474 9.098 -5.263 1.00 74.12 O ATOM 58 CB VAL A 5 1.370 7.163 -2.638 1.00 51.55 C ATOM 59 CG1 VAL A 5 2.724 7.654 -3.127 1.00 2.51 C ATOM 60 CG2 VAL A 5 1.368 6.997 -1.126 1.00 74.24 C ATOM 0 H VAL A 5 -1.157 6.787 -2.300 1.00 45.14 H new ATOM 0 HA VAL A 5 0.505 9.138 -2.744 1.00 20.22 H new ATOM 0 HB VAL A 5 1.179 6.188 -3.087 1.00 51.55 H new ATOM 0 HG11 VAL A 5 3.500 6.958 -2.808 1.00 2.51 H new ATOM 0 HG12 VAL A 5 2.717 7.717 -4.215 1.00 2.51 H new ATOM 0 HG13 VAL A 5 2.926 8.640 -2.708 1.00 2.51 H new ATOM 0 HG21 VAL A 5 2.162 6.310 -0.834 1.00 74.24 H new ATOM 0 HG22 VAL A 5 1.534 7.965 -0.653 1.00 74.24 H new ATOM 0 HG23 VAL A 5 0.406 6.597 -0.805 1.00 74.24 H new ATOM 70 N LEU A 6 -0.306 6.991 -5.140 1.00 72.04 N ATOM 71 CA LEU A 6 -0.455 6.845 -6.584 1.00 41.43 C ATOM 72 C LEU A 6 -1.379 7.920 -7.148 1.00 11.14 C ATOM 73 O LEU A 6 -1.226 8.347 -8.291 1.00 43.44 O ATOM 74 CB LEU A 6 -1.002 5.458 -6.923 1.00 61.41 C ATOM 75 CG LEU A 6 -0.008 4.478 -7.548 1.00 45.52 C ATOM 76 CD1 LEU A 6 0.438 4.971 -8.916 1.00 45.21 C ATOM 77 CD2 LEU A 6 1.192 4.280 -6.634 1.00 3.05 C ATOM 0 H LEU A 6 -0.578 6.168 -4.603 1.00 72.04 H new ATOM 0 HA LEU A 6 0.529 6.962 -7.039 1.00 41.43 H new ATOM 0 HB2 LEU A 6 -1.396 5.012 -6.010 1.00 61.41 H new ATOM 0 HB3 LEU A 6 -1.842 5.578 -7.607 1.00 61.41 H new ATOM 0 HG LEU A 6 -0.506 3.517 -7.675 1.00 45.52 H new ATOM 0 HD11 LEU A 6 1.145 4.261 -9.346 1.00 45.21 H new ATOM 0 HD12 LEU A 6 -0.429 5.061 -9.571 1.00 45.21 H new ATOM 0 HD13 LEU A 6 0.918 5.944 -8.813 1.00 45.21 H new ATOM 0 HD21 LEU A 6 1.889 3.580 -7.095 1.00 3.05 H new ATOM 0 HD22 LEU A 6 1.690 5.236 -6.476 1.00 3.05 H new ATOM 0 HD23 LEU A 6 0.858 3.882 -5.676 1.00 3.05 H new ATOM 89 N ALA A 7 -2.337 8.354 -6.336 1.00 14.24 N ATOM 90 CA ALA A 7 -3.284 9.382 -6.751 1.00 45.23 C ATOM 91 C ALA A 7 -2.616 10.752 -6.806 1.00 55.32 C ATOM 92 O ALA A 7 -2.920 11.568 -7.677 1.00 61.12 O ATOM 93 CB ALA A 7 -4.478 9.412 -5.809 1.00 71.05 C ATOM 0 H ALA A 7 -2.478 8.010 -5.386 1.00 14.24 H new ATOM 0 HA ALA A 7 -3.634 9.136 -7.754 1.00 45.23 H new ATOM 0 HB1 ALA A 7 -5.176 10.184 -6.131 1.00 71.05 H new ATOM 0 HB2 ALA A 7 -4.977 8.443 -5.823 1.00 71.05 H new ATOM 0 HB3 ALA A 7 -4.138 9.630 -4.797 1.00 71.05 H new ATOM 99 N LYS A 8 -1.706 11.000 -5.870 1.00 55.13 N ATOM 100 CA LYS A 8 -0.995 12.271 -5.812 1.00 11.54 C ATOM 101 C LYS A 8 -0.253 12.540 -7.117 1.00 1.53 C ATOM 102 O LYS A 8 -0.123 13.688 -7.544 1.00 32.23 O ATOM 103 CB LYS A 8 -0.009 12.274 -4.642 1.00 24.14 C ATOM 104 CG LYS A 8 -0.446 13.148 -3.479 1.00 40.00 C ATOM 105 CD LYS A 8 0.595 13.165 -2.372 1.00 35.02 C ATOM 106 CE LYS A 8 -0.035 13.466 -1.020 1.00 62.22 C ATOM 107 NZ LYS A 8 -0.416 14.900 -0.893 1.00 31.33 N ATOM 0 H LYS A 8 -1.444 10.337 -5.141 1.00 55.13 H new ATOM 0 HA LYS A 8 -1.729 13.063 -5.663 1.00 11.54 H new ATOM 0 HB2 LYS A 8 0.124 11.252 -4.287 1.00 24.14 H new ATOM 0 HB3 LYS A 8 0.963 12.617 -4.998 1.00 24.14 H new ATOM 0 HG2 LYS A 8 -0.620 14.165 -3.832 1.00 40.00 H new ATOM 0 HG3 LYS A 8 -1.393 12.782 -3.083 1.00 40.00 H new ATOM 0 HD2 LYS A 8 1.101 12.201 -2.332 1.00 35.02 H new ATOM 0 HD3 LYS A 8 1.354 13.915 -2.596 1.00 35.02 H new ATOM 0 HE2 LYS A 8 -0.918 12.842 -0.884 1.00 62.22 H new ATOM 0 HE3 LYS A 8 0.665 13.205 -0.227 1.00 62.22 H new ATOM 0 HZ1 LYS A 8 -0.842 15.065 0.042 1.00 31.33 H new ATOM 0 HZ2 LYS A 8 0.431 15.495 -0.998 1.00 31.33 H new ATOM 0 HZ3 LYS A 8 -1.104 15.143 -1.634 1.00 31.33 H new ATOM 121 N VAL A 9 0.232 11.475 -7.747 1.00 53.21 N ATOM 122 CA VAL A 9 0.959 11.596 -9.005 1.00 54.32 C ATOM 123 C VAL A 9 0.029 12.016 -10.139 1.00 4.15 C ATOM 124 O VAL A 9 0.447 12.689 -11.080 1.00 42.23 O ATOM 125 CB VAL A 9 1.648 10.272 -9.385 1.00 11.31 C ATOM 126 CG1 VAL A 9 2.480 10.446 -10.646 1.00 62.12 C ATOM 127 CG2 VAL A 9 2.507 9.770 -8.234 1.00 41.32 C ATOM 0 H VAL A 9 0.135 10.518 -7.407 1.00 53.21 H new ATOM 0 HA VAL A 9 1.719 12.363 -8.859 1.00 54.32 H new ATOM 0 HB VAL A 9 0.879 9.526 -9.586 1.00 11.31 H new ATOM 0 HG11 VAL A 9 2.959 9.500 -10.899 1.00 62.12 H new ATOM 0 HG12 VAL A 9 1.835 10.757 -11.468 1.00 62.12 H new ATOM 0 HG13 VAL A 9 3.243 11.206 -10.476 1.00 62.12 H new ATOM 0 HG21 VAL A 9 2.987 8.834 -8.519 1.00 41.32 H new ATOM 0 HG22 VAL A 9 3.270 10.512 -7.999 1.00 41.32 H new ATOM 0 HG23 VAL A 9 1.880 9.604 -7.358 1.00 41.32 H new ATOM 137 N ALA A 10 -1.234 11.614 -10.040 1.00 44.34 N ATOM 138 CA ALA A 10 -2.223 11.951 -11.056 1.00 74.11 C ATOM 139 C ALA A 10 -2.601 13.427 -10.986 1.00 74.44 C ATOM 140 O ALA A 10 -3.131 13.987 -11.946 1.00 3.35 O ATOM 141 CB ALA A 10 -3.460 11.079 -10.897 1.00 52.11 C ATOM 0 H ALA A 10 -1.596 11.055 -9.267 1.00 44.34 H new ATOM 0 HA ALA A 10 -1.782 11.762 -12.035 1.00 74.11 H new ATOM 0 HB1 ALA A 10 -4.191 11.341 -11.662 1.00 52.11 H new ATOM 0 HB2 ALA A 10 -3.182 10.030 -11.004 1.00 52.11 H new ATOM 0 HB3 ALA A 10 -3.894 11.240 -9.910 1.00 52.11 H new ATOM 147 N ALA A 11 -2.327 14.050 -9.845 1.00 60.31 N ATOM 148 CA ALA A 11 -2.637 15.461 -9.651 1.00 73.33 C ATOM 149 C ALA A 11 -1.394 16.326 -9.827 1.00 62.53 C ATOM 150 O ALA A 11 -1.485 17.550 -9.916 1.00 44.43 O ATOM 151 CB ALA A 11 -3.247 15.683 -8.275 1.00 24.20 C ATOM 0 H ALA A 11 -1.891 13.600 -9.040 1.00 60.31 H new ATOM 0 HA ALA A 11 -3.362 15.756 -10.410 1.00 73.33 H new ATOM 0 HB1 ALA A 11 -3.473 16.741 -8.144 1.00 24.20 H new ATOM 0 HB2 ALA A 11 -4.165 15.102 -8.186 1.00 24.20 H new ATOM 0 HB3 ALA A 11 -2.540 15.365 -7.508 1.00 24.20 H new ATOM 157 N HIS A 12 -0.232 15.681 -9.876 1.00 72.11 N ATOM 158 CA HIS A 12 1.030 16.392 -10.041 1.00 45.14 C ATOM 159 C HIS A 12 0.965 17.347 -11.230 1.00 32.33 C ATOM 160 O HIS A 12 0.990 16.877 -12.351 1.00 34.04 O ATOM 161 CB HIS A 12 2.178 15.400 -10.232 1.00 72.33 C ATOM 162 CG HIS A 12 3.219 15.474 -9.158 1.00 72.21 C ATOM 163 ND1 HIS A 12 4.564 15.289 -9.399 1.00 72.54 N ATOM 164 CD2 HIS A 12 3.106 15.716 -7.831 1.00 41.42 C ATOM 165 CE1 HIS A 12 5.233 15.412 -8.267 1.00 41.32 C ATOM 166 NE2 HIS A 12 4.372 15.673 -7.300 1.00 73.53 N ATOM 0 H HIS A 12 -0.139 14.668 -9.804 1.00 72.11 H new ATOM 0 HA HIS A 12 1.210 16.975 -9.138 1.00 45.14 H new ATOM 0 HB2 HIS A 12 1.772 14.389 -10.264 1.00 72.33 H new ATOM 0 HB3 HIS A 12 2.650 15.585 -11.197 1.00 72.33 H new ATOM 0 HD2 HIS A 12 2.191 15.907 -7.290 1.00 41.42 H new ATOM 0 HE1 HIS A 12 6.302 15.316 -8.152 1.00 41.32 H new ATOM 0 HE2 HIS A 12 4.609 15.819 -6.319 1.00 73.53 H new HETATM 174 N I4G A 13 0.870 18.850 -10.892 1.00 42.10 N HETATM 175 CB I4G A 13 0.845 19.352 -9.511 1.00 15.40 C HETATM 176 CG I4G A 13 2.268 19.427 -8.901 1.00 74.15 C HETATM 177 CD1 I4G A 13 3.042 20.662 -9.422 1.00 11.12 C HETATM 178 CD2 I4G A 13 2.175 19.483 -7.364 1.00 14.13 C HETATM 179 CA I4G A 13 0.671 19.893 -11.914 1.00 11.21 C HETATM 180 C I4G A 13 -0.749 20.038 -12.403 1.00 53.43 C HETATM 181 O I4G A 13 -1.612 19.191 -12.174 1.00 32.31 O ATOM 193 N VAL A 14 -0.983 21.131 -13.123 1.00 3.42 N ATOM 194 CA VAL A 14 -2.295 21.403 -13.698 1.00 21.43 C ATOM 195 C VAL A 14 -2.170 22.074 -15.061 1.00 4.13 C ATOM 196 O VAL A 14 -2.715 23.154 -15.285 1.00 21.21 O ATOM 197 CB VAL A 14 -3.139 22.299 -12.772 1.00 20.41 C ATOM 198 CG1 VAL A 14 -4.585 22.342 -13.243 1.00 65.12 C ATOM 199 CG2 VAL A 14 -3.053 21.809 -11.334 1.00 43.21 C ATOM 0 H VAL A 14 -0.280 21.843 -13.322 1.00 3.42 H new ATOM 0 HA VAL A 14 -2.795 20.441 -13.815 1.00 21.43 H new ATOM 0 HB VAL A 14 -2.739 23.312 -12.812 1.00 20.41 H new ATOM 0 HG11 VAL A 14 -5.166 22.980 -12.577 1.00 65.12 H new ATOM 0 HG12 VAL A 14 -4.626 22.743 -14.256 1.00 65.12 H new ATOM 0 HG13 VAL A 14 -5.001 21.334 -13.234 1.00 65.12 H new ATOM 0 HG21 VAL A 14 -3.655 22.453 -10.693 1.00 43.21 H new ATOM 0 HG22 VAL A 14 -3.427 20.787 -11.275 1.00 43.21 H new ATOM 0 HG23 VAL A 14 -2.015 21.835 -11.002 1.00 43.21 H new ATOM 209 N GLY A 15 -1.447 21.426 -15.970 1.00 10.15 N ATOM 210 CA GLY A 15 -1.263 21.975 -17.300 1.00 52.32 C ATOM 211 C GLY A 15 -2.383 21.591 -18.246 1.00 75.40 C ATOM 212 O GLY A 15 -3.180 22.436 -18.652 1.00 44.35 O ATOM 0 H GLY A 15 -0.986 20.531 -15.808 1.00 10.15 H new ATOM 0 HA2 GLY A 15 -1.202 23.061 -17.236 1.00 52.32 H new ATOM 0 HA3 GLY A 15 -0.313 21.626 -17.706 1.00 52.32 H new ATOM 216 N ALA A 16 -2.445 20.311 -18.599 1.00 23.33 N ATOM 217 CA ALA A 16 -3.476 19.816 -19.502 1.00 63.25 C ATOM 218 C ALA A 16 -4.868 20.049 -18.927 1.00 14.12 C ATOM 219 O ALA A 16 -5.771 20.506 -19.628 1.00 75.03 O ATOM 220 CB ALA A 16 -3.262 18.337 -19.788 1.00 65.21 C ATOM 0 H ALA A 16 -1.793 19.598 -18.273 1.00 23.33 H new ATOM 0 HA ALA A 16 -3.401 20.370 -20.437 1.00 63.25 H new ATOM 0 HB1 ALA A 16 -4.040 17.981 -20.464 1.00 65.21 H new ATOM 0 HB2 ALA A 16 -2.285 18.193 -20.251 1.00 65.21 H new ATOM 0 HB3 ALA A 16 -3.307 17.776 -18.855 1.00 65.21 H new ATOM 226 N ILE A 17 -5.035 19.732 -17.647 1.00 53.23 N ATOM 227 CA ILE A 17 -6.318 19.908 -16.978 1.00 54.04 C ATOM 228 C ILE A 17 -6.782 21.359 -17.051 1.00 61.01 C ATOM 229 O ILE A 17 -7.966 21.634 -17.244 1.00 43.13 O ATOM 230 CB ILE A 17 -6.247 19.477 -15.502 1.00 11.15 C ATOM 231 CG1 ILE A 17 -5.718 18.046 -15.390 1.00 72.43 C ATOM 232 CG2 ILE A 17 -7.616 19.594 -14.849 1.00 74.20 C ATOM 233 CD1 ILE A 17 -5.604 17.553 -13.965 1.00 22.22 C ATOM 0 H ILE A 17 -4.298 19.352 -17.053 1.00 53.23 H new ATOM 0 HA ILE A 17 -7.035 19.273 -17.499 1.00 54.04 H new ATOM 0 HB ILE A 17 -5.559 20.140 -14.979 1.00 11.15 H new ATOM 0 HG12 ILE A 17 -6.378 17.379 -15.945 1.00 72.43 H new ATOM 0 HG13 ILE A 17 -4.738 17.992 -15.864 1.00 72.43 H new ATOM 0 HG21 ILE A 17 -7.549 19.286 -13.806 1.00 74.20 H new ATOM 0 HG22 ILE A 17 -7.957 20.628 -14.901 1.00 74.20 H new ATOM 0 HG23 ILE A 17 -8.325 18.952 -15.372 1.00 74.20 H new ATOM 0 HD11 ILE A 17 -5.223 16.532 -13.963 1.00 22.22 H new ATOM 0 HD12 ILE A 17 -4.921 18.197 -13.411 1.00 22.22 H new ATOM 0 HD13 ILE A 17 -6.586 17.575 -13.493 1.00 22.22 H new ATOM 245 N ALA A 18 -5.840 22.284 -16.897 1.00 30.33 N ATOM 246 CA ALA A 18 -6.151 23.707 -16.949 1.00 21.13 C ATOM 247 C ALA A 18 -6.633 24.113 -18.337 1.00 52.01 C ATOM 248 O ALA A 18 -7.670 24.761 -18.479 1.00 21.54 O ATOM 249 CB ALA A 18 -4.934 24.528 -16.549 1.00 63.15 C ATOM 0 H ALA A 18 -4.855 22.073 -16.735 1.00 30.33 H new ATOM 0 HA ALA A 18 -6.957 23.904 -16.242 1.00 21.13 H new ATOM 0 HB1 ALA A 18 -5.181 25.589 -16.592 1.00 63.15 H new ATOM 0 HB2 ALA A 18 -4.636 24.266 -15.534 1.00 63.15 H new ATOM 0 HB3 ALA A 18 -4.112 24.318 -17.234 1.00 63.15 H new ATOM 255 N GLU A 19 -5.874 23.729 -19.358 1.00 63.23 N ATOM 256 CA GLU A 19 -6.224 24.055 -20.736 1.00 14.45 C ATOM 257 C GLU A 19 -7.559 23.425 -21.121 1.00 73.42 C ATOM 258 O GLU A 19 -8.222 23.871 -22.058 1.00 51.12 O ATOM 259 CB GLU A 19 -5.128 23.580 -21.691 1.00 30.50 C ATOM 260 CG GLU A 19 -4.783 24.589 -22.773 1.00 1.34 C ATOM 261 CD GLU A 19 -4.107 23.952 -23.971 1.00 43.20 C ATOM 262 OE1 GLU A 19 -4.823 23.397 -24.830 1.00 53.23 O ATOM 263 OE2 GLU A 19 -2.862 24.008 -24.050 1.00 2.22 O ATOM 0 H GLU A 19 -5.013 23.192 -19.257 1.00 63.23 H new ATOM 0 HA GLU A 19 -6.317 25.138 -20.814 1.00 14.45 H new ATOM 0 HB2 GLU A 19 -4.230 23.355 -21.116 1.00 30.50 H new ATOM 0 HB3 GLU A 19 -5.446 22.650 -22.162 1.00 30.50 H new ATOM 0 HG2 GLU A 19 -5.693 25.092 -23.099 1.00 1.34 H new ATOM 0 HG3 GLU A 19 -4.128 25.354 -22.356 1.00 1.34 H new ATOM 270 N HIS A 20 -7.948 22.383 -20.392 1.00 44.12 N ATOM 271 CA HIS A 20 -9.203 21.690 -20.657 1.00 54.02 C ATOM 272 C HIS A 20 -10.396 22.586 -20.339 1.00 13.33 C ATOM 273 O HIS A 20 -11.386 22.603 -21.070 1.00 73.34 O ATOM 274 CB HIS A 20 -9.284 20.403 -19.835 1.00 45.33 C ATOM 275 CG HIS A 20 -9.176 19.158 -20.660 1.00 61.12 C ATOM 276 ND1 HIS A 20 -10.163 18.743 -21.528 1.00 75.44 N ATOM 277 CD2 HIS A 20 -8.189 18.236 -20.747 1.00 44.12 C ATOM 278 CE1 HIS A 20 -9.789 17.618 -22.112 1.00 50.34 C ATOM 279 NE2 HIS A 20 -8.594 17.290 -21.656 1.00 21.30 N ATOM 0 H HIS A 20 -7.412 22.001 -19.613 1.00 44.12 H new ATOM 0 HA HIS A 20 -9.233 21.437 -21.717 1.00 54.02 H new ATOM 0 HB2 HIS A 20 -8.488 20.406 -19.091 1.00 45.33 H new ATOM 0 HB3 HIS A 20 -10.228 20.388 -19.291 1.00 45.33 H new ATOM 0 HD2 HIS A 20 -7.256 18.243 -20.203 1.00 44.12 H new ATOM 0 HE1 HIS A 20 -10.363 17.062 -22.838 1.00 50.34 H new ATOM 0 HE2 HIS A 20 -8.059 16.467 -21.934 1.00 21.30 H new ATOM 287 N PHE A 21 -10.295 23.330 -19.242 1.00 33.11 N ATOM 288 CA PHE A 21 -11.367 24.227 -18.825 1.00 44.35 C ATOM 289 C PHE A 21 -11.183 25.613 -19.437 1.00 14.42 C ATOM 290 O PHE A 21 -12.034 26.465 -19.347 1.00 2.21 O ATOM 291 CB PHE A 21 -11.409 24.332 -17.300 1.00 3.15 C ATOM 292 CG PHE A 21 -12.062 23.154 -16.636 1.00 34.03 C ATOM 293 CD1 PHE A 21 -13.441 23.086 -16.517 1.00 12.25 C ATOM 294 CD2 PHE A 21 -11.298 22.114 -16.131 1.00 53.13 C ATOM 295 CE1 PHE A 21 -14.045 22.004 -15.905 1.00 71.43 C ATOM 296 CE2 PHE A 21 -11.897 21.029 -15.519 1.00 64.34 C ATOM 297 CZ PHE A 21 -13.272 20.973 -15.407 1.00 40.03 C ATOM 0 H PHE A 21 -9.482 23.329 -18.626 1.00 33.11 H new ATOM 0 HA PHE A 21 -12.312 23.814 -19.179 1.00 44.35 H new ATOM 0 HB2 PHE A 21 -10.391 24.434 -16.923 1.00 3.15 H new ATOM 0 HB3 PHE A 21 -11.945 25.239 -17.021 1.00 3.15 H new ATOM 0 HD1 PHE A 21 -14.051 23.888 -16.907 1.00 12.25 H new ATOM 0 HD2 PHE A 21 -10.222 22.152 -16.217 1.00 53.13 H new ATOM 0 HE1 PHE A 21 -15.121 21.965 -15.816 1.00 71.43 H new ATOM 0 HE2 PHE A 21 -11.290 20.226 -15.129 1.00 64.34 H new ATOM 0 HZ PHE A 21 -13.742 20.125 -14.931 1.00 40.03 H new HETATM 307 N NH2 A 22 -9.873 25.857 -20.161 1.00 62.32 N TER 310 NH2 A 22