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+ -141:sc= 0.0112 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.0888 X(o=-0.089,f=0) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.561 5.059 -0.208 1.00 43.22 N ATOM 2 CA GLY A 1 1.198 5.081 -1.512 1.00 61.10 C ATOM 3 C GLY A 1 2.687 5.351 -1.426 1.00 1.45 C ATOM 4 O GLY A 1 3.355 4.899 -0.494 1.00 51.44 O ATOM 0 H1 GLY A 1 -0.155 4.306 -0.184 1.00 43.22 H new ATOM 0 H2 GLY A 1 1.277 4.880 0.525 1.00 43.22 H new ATOM 0 H3 GLY A 1 0.105 5.976 -0.029 1.00 43.22 H new ATOM 0 HA2 GLY A 1 1.033 4.125 -2.009 1.00 61.10 H new ATOM 0 HA3 GLY A 1 0.728 5.847 -2.129 1.00 61.10 H new ATOM 8 N LEU A 2 3.210 6.089 -2.399 1.00 1.24 N ATOM 9 CA LEU A 2 4.631 6.418 -2.430 1.00 10.32 C ATOM 10 C LEU A 2 5.027 7.238 -1.206 1.00 40.32 C ATOM 11 O LEU A 2 6.135 7.102 -0.686 1.00 72.15 O ATOM 12 CB LEU A 2 4.968 7.191 -3.706 1.00 73.24 C ATOM 13 CG LEU A 2 5.537 6.365 -4.860 1.00 60.24 C ATOM 14 CD1 LEU A 2 6.838 5.695 -4.446 1.00 72.42 C ATOM 15 CD2 LEU A 2 4.525 5.328 -5.324 1.00 74.41 C ATOM 0 H LEU A 2 2.672 6.471 -3.177 1.00 1.24 H new ATOM 0 HA LEU A 2 5.195 5.485 -2.418 1.00 10.32 H new ATOM 0 HB2 LEU A 2 4.064 7.690 -4.054 1.00 73.24 H new ATOM 0 HB3 LEU A 2 5.686 7.971 -3.455 1.00 73.24 H new ATOM 0 HG LEU A 2 5.747 7.036 -5.693 1.00 60.24 H new ATOM 0 HD11 LEU A 2 7.228 5.112 -5.280 1.00 72.42 H new ATOM 0 HD12 LEU A 2 7.565 6.456 -4.164 1.00 72.42 H new ATOM 0 HD13 LEU A 2 6.654 5.036 -3.597 1.00 72.42 H new ATOM 0 HD21 LEU A 2 4.947 4.750 -6.146 1.00 74.41 H new ATOM 0 HD22 LEU A 2 4.283 4.660 -4.497 1.00 74.41 H new ATOM 0 HD23 LEU A 2 3.619 5.830 -5.662 1.00 74.41 H new ATOM 27 N PHE A 3 4.114 8.089 -0.749 1.00 72.24 N ATOM 28 CA PHE A 3 4.367 8.930 0.414 1.00 1.34 C ATOM 29 C PHE A 3 4.709 8.081 1.635 1.00 10.33 C ATOM 30 O PHE A 3 5.660 8.371 2.360 1.00 61.11 O ATOM 31 CB PHE A 3 3.148 9.805 0.713 1.00 52.13 C ATOM 32 CG PHE A 3 3.485 11.255 0.910 1.00 15.54 C ATOM 33 CD1 PHE A 3 4.047 11.996 -0.117 1.00 25.23 C ATOM 34 CD2 PHE A 3 3.238 11.879 2.123 1.00 74.40 C ATOM 35 CE1 PHE A 3 4.359 13.330 0.063 1.00 50.20 C ATOM 36 CE2 PHE A 3 3.547 13.213 2.308 1.00 13.14 C ATOM 37 CZ PHE A 3 4.107 13.940 1.277 1.00 61.05 C ATOM 0 H PHE A 3 3.192 8.214 -1.167 1.00 72.24 H new ATOM 0 HA PHE A 3 5.219 9.571 0.188 1.00 1.34 H new ATOM 0 HB2 PHE A 3 2.436 9.714 -0.107 1.00 52.13 H new ATOM 0 HB3 PHE A 3 2.653 9.430 1.609 1.00 52.13 H new ATOM 0 HD1 PHE A 3 4.243 11.526 -1.069 1.00 25.23 H new ATOM 0 HD2 PHE A 3 2.799 11.316 2.933 1.00 74.40 H new ATOM 0 HE1 PHE A 3 4.800 13.896 -0.745 1.00 50.20 H new ATOM 0 HE2 PHE A 3 3.350 13.686 3.259 1.00 13.14 H new ATOM 0 HZ PHE A 3 4.348 14.983 1.419 1.00 61.05 H new ATOM 47 N GLY A 4 3.925 7.031 1.857 1.00 75.32 N ATOM 48 CA GLY A 4 4.159 6.156 2.991 1.00 60.24 C ATOM 49 C GLY A 4 5.502 5.458 2.916 1.00 24.51 C ATOM 50 O GLY A 4 6.135 5.201 3.941 1.00 73.13 O ATOM 0 H GLY A 4 3.131 6.770 1.272 1.00 75.32 H new ATOM 0 HA2 GLY A 4 4.106 6.737 3.912 1.00 60.24 H new ATOM 0 HA3 GLY A 4 3.367 5.409 3.039 1.00 60.24 H new ATOM 54 N VAL A 5 5.940 5.147 1.700 1.00 52.43 N ATOM 55 CA VAL A 5 7.217 4.474 1.495 1.00 35.21 C ATOM 56 C VAL A 5 8.383 5.388 1.852 1.00 24.53 C ATOM 57 O VAL A 5 9.404 4.935 2.373 1.00 61.05 O ATOM 58 CB VAL A 5 7.375 4.003 0.037 1.00 23.33 C ATOM 59 CG1 VAL A 5 8.613 3.131 -0.111 1.00 32.34 C ATOM 60 CG2 VAL A 5 6.130 3.258 -0.420 1.00 63.30 C ATOM 0 H VAL A 5 5.429 5.351 0.841 1.00 52.43 H new ATOM 0 HA VAL A 5 7.226 3.605 2.153 1.00 35.21 H new ATOM 0 HB VAL A 5 7.499 4.880 -0.599 1.00 23.33 H new ATOM 0 HG11 VAL A 5 8.708 2.808 -1.148 1.00 32.34 H new ATOM 0 HG12 VAL A 5 9.497 3.702 0.174 1.00 32.34 H new ATOM 0 HG13 VAL A 5 8.522 2.258 0.535 1.00 32.34 H new ATOM 0 HG21 VAL A 5 6.259 2.933 -1.452 1.00 63.30 H new ATOM 0 HG22 VAL A 5 5.972 2.388 0.218 1.00 63.30 H new ATOM 0 HG23 VAL A 5 5.266 3.919 -0.353 1.00 63.30 H new ATOM 70 N LEU A 6 8.226 6.676 1.570 1.00 2.14 N ATOM 71 CA LEU A 6 9.267 7.656 1.863 1.00 70.25 C ATOM 72 C LEU A 6 9.619 7.650 3.347 1.00 63.24 C ATOM 73 O LEU A 6 10.776 7.838 3.721 1.00 44.34 O ATOM 74 CB LEU A 6 8.812 9.054 1.440 1.00 31.23 C ATOM 75 CG LEU A 6 9.776 9.831 0.544 1.00 42.32 C ATOM 76 CD1 LEU A 6 9.084 11.044 -0.059 1.00 4.21 C ATOM 77 CD2 LEU A 6 11.010 10.254 1.328 1.00 62.33 C ATOM 0 H LEU A 6 7.388 7.067 1.139 1.00 2.14 H new ATOM 0 HA LEU A 6 10.158 7.384 1.297 1.00 70.25 H new ATOM 0 HB2 LEU A 6 7.858 8.962 0.920 1.00 31.23 H new ATOM 0 HB3 LEU A 6 8.629 9.642 2.339 1.00 31.23 H new ATOM 0 HG LEU A 6 10.093 9.177 -0.269 1.00 42.32 H new ATOM 0 HD11 LEU A 6 9.786 11.585 -0.694 1.00 4.21 H new ATOM 0 HD12 LEU A 6 8.232 10.718 -0.656 1.00 4.21 H new ATOM 0 HD13 LEU A 6 8.738 11.700 0.740 1.00 4.21 H new ATOM 0 HD21 LEU A 6 11.685 10.806 0.674 1.00 62.33 H new ATOM 0 HD22 LEU A 6 10.711 10.890 2.161 1.00 62.33 H new ATOM 0 HD23 LEU A 6 11.519 9.369 1.711 1.00 62.33 H new ATOM 89 N ALA A 7 8.614 7.430 4.187 1.00 32.13 N ATOM 90 CA ALA A 7 8.818 7.395 5.630 1.00 22.11 C ATOM 91 C ALA A 7 9.360 6.041 6.075 1.00 32.31 C ATOM 92 O ALA A 7 10.125 5.951 7.035 1.00 3.43 O ATOM 93 CB ALA A 7 7.518 7.710 6.355 1.00 21.41 C ATOM 0 H ALA A 7 7.650 7.273 3.893 1.00 32.13 H new ATOM 0 HA ALA A 7 9.557 8.154 5.886 1.00 22.11 H new ATOM 0 HB1 ALA A 7 7.685 7.680 7.432 1.00 21.41 H new ATOM 0 HB2 ALA A 7 7.173 8.704 6.069 1.00 21.41 H new ATOM 0 HB3 ALA A 7 6.763 6.972 6.085 1.00 21.41 H new ATOM 99 N LYS A 8 8.957 4.988 5.372 1.00 64.32 N ATOM 100 CA LYS A 8 9.402 3.637 5.693 1.00 23.13 C ATOM 101 C LYS A 8 10.924 3.539 5.644 1.00 12.03 C ATOM 102 O LYS A 8 11.524 2.697 6.312 1.00 35.34 O ATOM 103 CB LYS A 8 8.784 2.629 4.721 1.00 4.33 C ATOM 104 CG LYS A 8 7.927 1.576 5.401 1.00 55.02 C ATOM 105 CD LYS A 8 7.735 0.356 4.515 1.00 4.22 C ATOM 106 CE LYS A 8 7.835 -0.934 5.315 1.00 73.04 C ATOM 107 NZ LYS A 8 9.245 -1.390 5.458 1.00 31.33 N ATOM 0 H LYS A 8 8.322 5.044 4.575 1.00 64.32 H new ATOM 0 HA LYS A 8 9.073 3.404 6.706 1.00 23.13 H new ATOM 0 HB2 LYS A 8 8.176 3.165 3.992 1.00 4.33 H new ATOM 0 HB3 LYS A 8 9.582 2.134 4.168 1.00 4.33 H new ATOM 0 HG2 LYS A 8 8.394 1.276 6.339 1.00 55.02 H new ATOM 0 HG3 LYS A 8 6.955 2.002 5.651 1.00 55.02 H new ATOM 0 HD2 LYS A 8 6.762 0.409 4.027 1.00 4.22 H new ATOM 0 HD3 LYS A 8 8.487 0.356 3.726 1.00 4.22 H new ATOM 0 HE2 LYS A 8 7.400 -0.783 6.303 1.00 73.04 H new ATOM 0 HE3 LYS A 8 7.250 -1.712 4.824 1.00 73.04 H new ATOM 0 HZ1 LYS A 8 9.271 -2.272 6.009 1.00 31.33 H new ATOM 0 HZ2 LYS A 8 9.653 -1.558 4.516 1.00 31.33 H new ATOM 0 HZ3 LYS A 8 9.798 -0.659 5.949 1.00 31.33 H new ATOM 121 N VAL A 9 11.543 4.407 4.850 1.00 32.22 N ATOM 122 CA VAL A 9 12.995 4.420 4.716 1.00 34.33 C ATOM 123 C VAL A 9 13.668 4.675 6.060 1.00 41.10 C ATOM 124 O VAL A 9 14.653 4.024 6.406 1.00 62.32 O ATOM 125 CB VAL A 9 13.456 5.492 3.711 1.00 21.42 C ATOM 126 CG1 VAL A 9 14.947 5.362 3.439 1.00 60.00 C ATOM 127 CG2 VAL A 9 12.659 5.389 2.420 1.00 60.44 C ATOM 0 H VAL A 9 11.062 5.110 4.290 1.00 32.22 H new ATOM 0 HA VAL A 9 13.288 3.437 4.347 1.00 34.33 H new ATOM 0 HB VAL A 9 13.275 6.475 4.145 1.00 21.42 H new ATOM 0 HG11 VAL A 9 15.255 6.127 2.727 1.00 60.00 H new ATOM 0 HG12 VAL A 9 15.499 5.489 4.370 1.00 60.00 H new ATOM 0 HG13 VAL A 9 15.157 4.376 3.025 1.00 60.00 H new ATOM 0 HG21 VAL A 9 12.998 6.154 1.721 1.00 60.44 H new ATOM 0 HG22 VAL A 9 12.807 4.403 1.979 1.00 60.44 H new ATOM 0 HG23 VAL A 9 11.600 5.536 2.633 1.00 60.44 H new ATOM 137 N ALA A 10 13.129 5.628 6.814 1.00 24.30 N ATOM 138 CA ALA A 10 13.677 5.968 8.122 1.00 74.15 C ATOM 139 C ALA A 10 12.984 5.180 9.228 1.00 23.13 C ATOM 140 O ALA A 10 13.544 4.982 10.306 1.00 4.41 O ATOM 141 CB ALA A 10 13.547 7.463 8.375 1.00 24.41 C ATOM 0 H ALA A 10 12.314 6.178 6.542 1.00 24.30 H new ATOM 0 HA ALA A 10 14.733 5.700 8.128 1.00 74.15 H new ATOM 0 HB1 ALA A 10 13.960 7.703 9.355 1.00 24.41 H new ATOM 0 HB2 ALA A 10 14.093 8.011 7.607 1.00 24.41 H new ATOM 0 HB3 ALA A 10 12.495 7.747 8.345 1.00 24.41 H new ATOM 147 N ALA A 11 11.763 4.733 8.955 1.00 60.42 N ATOM 148 CA ALA A 11 10.995 3.965 9.927 1.00 21.03 C ATOM 149 C ALA A 11 11.586 2.572 10.118 1.00 41.25 C ATOM 150 O ALA A 11 11.301 1.895 11.106 1.00 55.32 O ATOM 151 CB ALA A 11 9.540 3.868 9.493 1.00 41.21 C ATOM 0 H ALA A 11 11.284 4.890 8.068 1.00 60.42 H new ATOM 0 HA ALA A 11 11.043 4.486 10.883 1.00 21.03 H new ATOM 0 HB1 ALA A 11 8.979 3.292 10.228 1.00 41.21 H new ATOM 0 HB2 ALA A 11 9.116 4.869 9.416 1.00 41.21 H new ATOM 0 HB3 ALA A 11 9.482 3.374 8.523 1.00 41.21 H new ATOM 157 N HIS A 12 12.411 2.149 9.165 1.00 51.13 N ATOM 158 CA HIS A 12 13.042 0.836 9.228 1.00 62.21 C ATOM 159 C HIS A 12 14.558 0.955 9.104 1.00 42.24 C ATOM 160 O HIS A 12 15.081 0.620 8.058 1.00 14.53 O ATOM 161 CB HIS A 12 12.498 -0.069 8.122 1.00 51.21 C ATOM 162 CG HIS A 12 12.794 -1.521 8.336 1.00 32.33 C ATOM 163 ND1 HIS A 12 12.394 -2.508 7.460 1.00 34.22 N ATOM 164 CD2 HIS A 12 13.457 -2.152 9.334 1.00 55.02 C ATOM 165 CE1 HIS A 12 12.796 -3.683 7.911 1.00 71.15 C ATOM 166 NE2 HIS A 12 13.444 -3.495 9.046 1.00 52.40 N ATOM 0 H HIS A 12 12.658 2.696 8.341 1.00 51.13 H new ATOM 0 HA HIS A 12 12.808 0.394 10.197 1.00 62.21 H new ATOM 0 HB2 HIS A 12 11.419 0.067 8.051 1.00 51.21 H new ATOM 0 HB3 HIS A 12 12.922 0.243 7.167 1.00 51.21 H new ATOM 0 HD2 HIS A 12 13.911 -1.686 10.196 1.00 55.02 H new ATOM 0 HE1 HIS A 12 12.624 -4.636 7.432 1.00 71.15 H new ATOM 0 HE2 HIS A 12 13.866 -4.228 9.616 1.00 52.40 H new HETATM 174 N I4G A 13 15.303 1.501 10.341 1.00 53.53 N HETATM 175 CB I4G A 13 16.762 1.675 10.375 1.00 12.22 C HETATM 176 CG I4G A 13 17.289 2.355 9.086 1.00 71.21 C HETATM 177 CD1 I4G A 13 16.398 3.551 8.672 1.00 3.34 C HETATM 178 CD2 I4G A 13 18.737 2.837 9.304 1.00 33.03 C HETATM 179 CA I4G A 13 14.635 1.773 11.626 1.00 2.42 C HETATM 180 C I4G A 13 14.899 3.144 12.200 1.00 55.21 C HETATM 181 O I4G A 13 15.566 3.989 11.602 1.00 75.31 O ATOM 193 N VAL A 14 14.382 3.353 13.407 1.00 24.51 N ATOM 194 CA VAL A 14 14.576 4.613 14.114 1.00 33.11 C ATOM 195 C VAL A 14 15.580 4.457 15.251 1.00 54.12 C ATOM 196 O VAL A 14 15.555 5.211 16.222 1.00 3.43 O ATOM 197 CB VAL A 14 13.248 5.145 14.686 1.00 41.23 C ATOM 198 CG1 VAL A 14 13.369 6.621 15.032 1.00 4.32 C ATOM 199 CG2 VAL A 14 12.113 4.912 13.700 1.00 32.15 C ATOM 0 H VAL A 14 13.826 2.666 13.915 1.00 24.51 H new ATOM 0 HA VAL A 14 14.963 5.327 13.387 1.00 33.11 H new ATOM 0 HB VAL A 14 13.022 4.599 15.602 1.00 41.23 H new ATOM 0 HG11 VAL A 14 12.421 6.979 15.435 1.00 4.32 H new ATOM 0 HG12 VAL A 14 14.154 6.757 15.776 1.00 4.32 H new ATOM 0 HG13 VAL A 14 13.618 7.186 14.134 1.00 4.32 H new ATOM 0 HG21 VAL A 14 11.182 5.294 14.120 1.00 32.15 H new ATOM 0 HG22 VAL A 14 12.330 5.431 12.766 1.00 32.15 H new ATOM 0 HG23 VAL A 14 12.013 3.844 13.506 1.00 32.15 H new ATOM 209 N GLY A 15 16.463 3.472 15.122 1.00 44.02 N ATOM 210 CA GLY A 15 17.464 3.235 16.145 1.00 24.24 C ATOM 211 C GLY A 15 18.577 4.264 16.118 1.00 61.22 C ATOM 212 O GLY A 15 18.829 4.943 17.113 1.00 75.31 O ATOM 0 H GLY A 15 16.503 2.834 14.327 1.00 44.02 H new ATOM 0 HA2 GLY A 15 16.987 3.246 17.125 1.00 24.24 H new ATOM 0 HA3 GLY A 15 17.889 2.241 16.009 1.00 24.24 H new ATOM 216 N ALA A 16 19.246 4.379 14.975 1.00 24.24 N ATOM 217 CA ALA A 16 20.338 5.332 14.822 1.00 0.53 C ATOM 218 C ALA A 16 19.910 6.731 15.254 1.00 20.23 C ATOM 219 O ALA A 16 20.719 7.509 15.760 1.00 43.34 O ATOM 220 CB ALA A 16 20.826 5.349 13.381 1.00 12.42 C ATOM 0 H ALA A 16 19.051 3.824 14.142 1.00 24.24 H new ATOM 0 HA ALA A 16 21.157 5.015 15.468 1.00 0.53 H new ATOM 0 HB1 ALA A 16 21.642 6.065 13.281 1.00 12.42 H new ATOM 0 HB2 ALA A 16 21.180 4.356 13.105 1.00 12.42 H new ATOM 0 HB3 ALA A 16 20.007 5.638 12.723 1.00 12.42 H new ATOM 226 N ILE A 17 18.634 7.043 15.052 1.00 45.12 N ATOM 227 CA ILE A 17 18.100 8.348 15.421 1.00 20.11 C ATOM 228 C ILE A 17 18.442 8.693 16.867 1.00 41.05 C ATOM 229 O ILE A 17 18.805 9.828 17.175 1.00 33.33 O ATOM 230 CB ILE A 17 16.572 8.402 15.240 1.00 35.12 C ATOM 231 CG1 ILE A 17 16.202 8.186 13.771 1.00 30.53 C ATOM 232 CG2 ILE A 17 16.026 9.732 15.739 1.00 32.40 C ATOM 233 CD1 ILE A 17 16.815 9.206 12.837 1.00 33.35 C ATOM 0 H ILE A 17 17.951 6.410 14.635 1.00 45.12 H new ATOM 0 HA ILE A 17 18.563 9.078 14.757 1.00 20.11 H new ATOM 0 HB ILE A 17 16.123 7.603 15.830 1.00 35.12 H new ATOM 0 HG12 ILE A 17 16.521 7.189 13.467 1.00 30.53 H new ATOM 0 HG13 ILE A 17 15.117 8.218 13.669 1.00 30.53 H new ATOM 0 HG21 ILE A 17 14.945 9.755 15.604 1.00 32.40 H new ATOM 0 HG22 ILE A 17 16.262 9.849 16.797 1.00 32.40 H new ATOM 0 HG23 ILE A 17 16.479 10.546 15.174 1.00 32.40 H new ATOM 0 HD11 ILE A 17 16.510 8.991 11.813 1.00 33.35 H new ATOM 0 HD12 ILE A 17 16.476 10.204 13.115 1.00 33.35 H new ATOM 0 HD13 ILE A 17 17.902 9.159 12.909 1.00 33.35 H new ATOM 245 N ALA A 18 18.326 7.706 17.748 1.00 32.53 N ATOM 246 CA ALA A 18 18.627 7.903 19.161 1.00 55.32 C ATOM 247 C ALA A 18 20.064 8.375 19.355 1.00 34.34 C ATOM 248 O ALA A 18 20.315 9.351 20.060 1.00 4.42 O ATOM 249 CB ALA A 18 18.381 6.618 19.938 1.00 52.34 C ATOM 0 H ALA A 18 18.026 6.761 17.509 1.00 32.53 H new ATOM 0 HA ALA A 18 17.963 8.678 19.544 1.00 55.32 H new ATOM 0 HB1 ALA A 18 18.610 6.780 20.991 1.00 52.34 H new ATOM 0 HB2 ALA A 18 17.336 6.325 19.835 1.00 52.34 H new ATOM 0 HB3 ALA A 18 19.020 5.827 19.545 1.00 52.34 H new ATOM 255 N GLU A 19 21.002 7.674 18.727 1.00 71.35 N ATOM 256 CA GLU A 19 22.414 8.021 18.833 1.00 41.11 C ATOM 257 C GLU A 19 22.661 9.447 18.350 1.00 45.32 C ATOM 258 O GLU A 19 23.654 10.077 18.719 1.00 35.51 O ATOM 259 CB GLU A 19 23.266 7.042 18.023 1.00 74.54 C ATOM 260 CG GLU A 19 24.477 6.520 18.777 1.00 61.12 C ATOM 261 CD GLU A 19 25.763 7.209 18.364 1.00 51.44 C ATOM 262 OE1 GLU A 19 25.955 8.384 18.741 1.00 13.11 O ATOM 263 OE2 GLU A 19 26.578 6.573 17.663 1.00 54.34 O ATOM 0 H GLU A 19 20.810 6.863 18.140 1.00 71.35 H new ATOM 0 HA GLU A 19 22.699 7.956 19.883 1.00 41.11 H new ATOM 0 HB2 GLU A 19 22.646 6.198 17.720 1.00 74.54 H new ATOM 0 HB3 GLU A 19 23.602 7.535 17.110 1.00 74.54 H new ATOM 0 HG2 GLU A 19 24.322 6.659 19.847 1.00 61.12 H new ATOM 0 HG3 GLU A 19 24.572 5.448 18.606 1.00 61.12 H new ATOM 270 N HIS A 20 21.752 9.951 17.521 1.00 4.11 N ATOM 271 CA HIS A 20 21.871 11.303 16.987 1.00 41.14 C ATOM 272 C HIS A 20 21.281 12.324 17.955 1.00 70.20 C ATOM 273 O HIS A 20 21.741 13.464 18.028 1.00 73.32 O ATOM 274 CB HIS A 20 21.169 11.402 15.632 1.00 13.32 C ATOM 275 CG HIS A 20 21.104 12.798 15.092 1.00 73.41 C ATOM 276 ND1 HIS A 20 22.221 13.511 14.714 1.00 44.04 N ATOM 277 CD2 HIS A 20 20.046 13.611 14.866 1.00 73.04 C ATOM 278 CE1 HIS A 20 21.854 14.703 14.280 1.00 51.44 C ATOM 279 NE2 HIS A 20 20.538 14.789 14.361 1.00 4.21 N ATOM 0 H HIS A 20 20.926 9.444 17.205 1.00 4.11 H new ATOM 0 HA HIS A 20 22.930 11.523 16.856 1.00 41.14 H new ATOM 0 HB2 HIS A 20 21.690 10.768 14.915 1.00 13.32 H new ATOM 0 HB3 HIS A 20 20.156 11.010 15.727 1.00 13.32 H new ATOM 0 HD2 HIS A 20 19.008 13.377 15.049 1.00 73.04 H new ATOM 0 HE1 HIS A 20 22.517 15.476 13.920 1.00 51.44 H new ATOM 0 HE2 HIS A 20 19.979 15.599 14.092 1.00 4.21 H new ATOM 287 N PHE A 21 20.260 11.907 18.696 1.00 12.33 N ATOM 288 CA PHE A 21 19.605 12.786 19.659 1.00 65.20 C ATOM 289 C PHE A 21 20.404 12.861 20.957 1.00 43.31 C ATOM 290 O PHE A 21 20.120 13.641 21.834 1.00 63.24 O ATOM 291 CB PHE A 21 18.186 12.293 19.948 1.00 1.24 C ATOM 292 CG PHE A 21 17.127 13.029 19.178 1.00 3.44 C ATOM 293 CD1 PHE A 21 16.733 14.302 19.560 1.00 32.43 C ATOM 294 CD2 PHE A 21 16.527 12.450 18.072 1.00 31.45 C ATOM 295 CE1 PHE A 21 15.758 14.981 18.854 1.00 63.21 C ATOM 296 CE2 PHE A 21 15.552 13.124 17.362 1.00 40.22 C ATOM 297 CZ PHE A 21 15.168 14.392 17.753 1.00 60.04 C ATOM 0 H PHE A 21 19.868 10.967 18.649 1.00 12.33 H new ATOM 0 HA PHE A 21 19.554 13.785 19.226 1.00 65.20 H new ATOM 0 HB2 PHE A 21 18.124 11.231 19.711 1.00 1.24 H new ATOM 0 HB3 PHE A 21 17.985 12.394 21.014 1.00 1.24 H new ATOM 0 HD1 PHE A 21 17.193 14.768 20.419 1.00 32.43 H new ATOM 0 HD2 PHE A 21 16.825 11.460 17.761 1.00 31.45 H new ATOM 0 HE1 PHE A 21 15.458 15.971 19.163 1.00 63.21 H new ATOM 0 HE2 PHE A 21 15.091 12.660 16.503 1.00 40.22 H new ATOM 0 HZ PHE A 21 14.408 14.922 17.199 1.00 60.04 H new HETATM 307 N NH2 A 22 21.573 11.901 21.080 1.00 55.11 N TER 310 NH2 A 22