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+ -169:sc= -0.0286 (180deg=-0.216) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.062 X(o=-0.062,f=-0.027) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.250 0.830 -1.468 1.00 71.41 N ATOM 2 CA GLY A 1 2.386 0.232 -0.791 1.00 42.04 C ATOM 3 C GLY A 1 3.510 1.223 -0.561 1.00 22.41 C ATOM 4 O GLY A 1 4.307 1.064 0.365 1.00 43.22 O ATOM 0 H1 GLY A 1 0.443 0.175 -1.437 1.00 71.41 H new ATOM 0 H2 GLY A 1 0.992 1.719 -0.994 1.00 71.41 H new ATOM 0 H3 GLY A 1 1.500 1.025 -2.459 1.00 71.41 H new ATOM 0 HA2 GLY A 1 2.062 -0.174 0.167 1.00 42.04 H new ATOM 0 HA3 GLY A 1 2.758 -0.605 -1.382 1.00 42.04 H new ATOM 8 N LEU A 2 3.577 2.246 -1.405 1.00 14.43 N ATOM 9 CA LEU A 2 4.613 3.267 -1.290 1.00 20.42 C ATOM 10 C LEU A 2 4.450 4.066 -0.001 1.00 31.21 C ATOM 11 O LEU A 2 5.428 4.546 0.572 1.00 50.41 O ATOM 12 CB LEU A 2 4.567 4.207 -2.496 1.00 33.34 C ATOM 13 CG LEU A 2 5.832 4.262 -3.353 1.00 31.14 C ATOM 14 CD1 LEU A 2 6.111 2.905 -3.980 1.00 2.10 C ATOM 15 CD2 LEU A 2 5.702 5.332 -4.427 1.00 30.20 C ATOM 0 H LEU A 2 2.926 2.391 -2.177 1.00 14.43 H new ATOM 0 HA LEU A 2 5.581 2.766 -1.265 1.00 20.42 H new ATOM 0 HB2 LEU A 2 3.734 3.909 -3.132 1.00 33.34 H new ATOM 0 HB3 LEU A 2 4.350 5.214 -2.139 1.00 33.34 H new ATOM 0 HG LEU A 2 6.673 4.522 -2.710 1.00 31.14 H new ATOM 0 HD11 LEU A 2 7.015 2.963 -4.586 1.00 2.10 H new ATOM 0 HD12 LEU A 2 6.249 2.162 -3.194 1.00 2.10 H new ATOM 0 HD13 LEU A 2 5.270 2.615 -4.610 1.00 2.10 H new ATOM 0 HD21 LEU A 2 6.611 5.357 -5.027 1.00 30.20 H new ATOM 0 HD22 LEU A 2 4.850 5.103 -5.068 1.00 30.20 H new ATOM 0 HD23 LEU A 2 5.551 6.303 -3.956 1.00 30.20 H new ATOM 27 N PHE A 3 3.208 4.202 0.451 1.00 12.15 N ATOM 28 CA PHE A 3 2.916 4.942 1.674 1.00 63.11 C ATOM 29 C PHE A 3 3.711 4.383 2.851 1.00 73.34 C ATOM 30 O PHE A 3 4.013 5.097 3.805 1.00 45.50 O ATOM 31 CB PHE A 3 1.419 4.888 1.983 1.00 32.42 C ATOM 32 CG PHE A 3 0.852 6.202 2.438 1.00 45.54 C ATOM 33 CD1 PHE A 3 0.779 7.278 1.567 1.00 34.02 C ATOM 34 CD2 PHE A 3 0.394 6.363 3.735 1.00 5.14 C ATOM 35 CE1 PHE A 3 0.258 8.489 1.982 1.00 53.21 C ATOM 36 CE2 PHE A 3 -0.128 7.572 4.156 1.00 62.33 C ATOM 37 CZ PHE A 3 -0.195 8.636 3.278 1.00 11.43 C ATOM 0 H PHE A 3 2.387 3.810 -0.011 1.00 12.15 H new ATOM 0 HA PHE A 3 3.210 5.980 1.520 1.00 63.11 H new ATOM 0 HB2 PHE A 3 0.884 4.560 1.092 1.00 32.42 H new ATOM 0 HB3 PHE A 3 1.242 4.139 2.755 1.00 32.42 H new ATOM 0 HD1 PHE A 3 1.133 7.169 0.553 1.00 34.02 H new ATOM 0 HD2 PHE A 3 0.445 5.534 4.426 1.00 5.14 H new ATOM 0 HE1 PHE A 3 0.205 9.319 1.293 1.00 53.21 H new ATOM 0 HE2 PHE A 3 -0.483 7.684 5.170 1.00 62.33 H new ATOM 0 HZ PHE A 3 -0.601 9.582 3.605 1.00 11.43 H new ATOM 47 N GLY A 4 4.045 3.098 2.774 1.00 33.14 N ATOM 48 CA GLY A 4 4.800 2.463 3.839 1.00 50.51 C ATOM 49 C GLY A 4 6.297 2.632 3.668 1.00 53.30 C ATOM 50 O GLY A 4 7.034 2.728 4.649 1.00 21.41 O ATOM 0 H GLY A 4 3.806 2.486 1.994 1.00 33.14 H new ATOM 0 HA2 GLY A 4 4.497 2.885 4.797 1.00 50.51 H new ATOM 0 HA3 GLY A 4 4.558 1.401 3.868 1.00 50.51 H new ATOM 54 N VAL A 5 6.748 2.668 2.418 1.00 32.21 N ATOM 55 CA VAL A 5 8.167 2.826 2.122 1.00 74.54 C ATOM 56 C VAL A 5 8.609 4.273 2.306 1.00 21.33 C ATOM 57 O VAL A 5 9.769 4.544 2.620 1.00 61.32 O ATOM 58 CB VAL A 5 8.492 2.380 0.684 1.00 44.14 C ATOM 59 CG1 VAL A 5 9.997 2.360 0.459 1.00 74.43 C ATOM 60 CG2 VAL A 5 7.884 1.016 0.398 1.00 33.52 C ATOM 0 H VAL A 5 6.151 2.590 1.594 1.00 32.21 H new ATOM 0 HA VAL A 5 8.710 2.192 2.823 1.00 74.54 H new ATOM 0 HB VAL A 5 8.054 3.099 -0.008 1.00 44.14 H new ATOM 0 HG11 VAL A 5 10.208 2.043 -0.562 1.00 74.43 H new ATOM 0 HG12 VAL A 5 10.402 3.359 0.620 1.00 74.43 H new ATOM 0 HG13 VAL A 5 10.460 1.664 1.158 1.00 74.43 H new ATOM 0 HG21 VAL A 5 8.124 0.717 -0.622 1.00 33.52 H new ATOM 0 HG22 VAL A 5 8.290 0.283 1.095 1.00 33.52 H new ATOM 0 HG23 VAL A 5 6.802 1.068 0.516 1.00 33.52 H new ATOM 70 N LEU A 6 7.678 5.200 2.111 1.00 71.34 N ATOM 71 CA LEU A 6 7.971 6.621 2.256 1.00 1.31 C ATOM 72 C LEU A 6 8.358 6.953 3.694 1.00 41.13 C ATOM 73 O LEU A 6 9.115 7.891 3.942 1.00 13.24 O ATOM 74 CB LEU A 6 6.761 7.457 1.836 1.00 50.33 C ATOM 75 CG LEU A 6 7.026 8.547 0.796 1.00 24.12 C ATOM 76 CD1 LEU A 6 5.763 9.351 0.531 1.00 1.03 C ATOM 77 CD2 LEU A 6 8.155 9.459 1.256 1.00 73.24 C ATOM 0 H LEU A 6 6.713 4.993 1.852 1.00 71.34 H new ATOM 0 HA LEU A 6 8.813 6.861 1.607 1.00 1.31 H new ATOM 0 HB2 LEU A 6 5.999 6.784 1.442 1.00 50.33 H new ATOM 0 HB3 LEU A 6 6.342 7.926 2.726 1.00 50.33 H new ATOM 0 HG LEU A 6 7.329 8.068 -0.135 1.00 24.12 H new ATOM 0 HD11 LEU A 6 5.971 10.122 -0.211 1.00 1.03 H new ATOM 0 HD12 LEU A 6 4.982 8.689 0.157 1.00 1.03 H new ATOM 0 HD13 LEU A 6 5.429 9.820 1.457 1.00 1.03 H new ATOM 0 HD21 LEU A 6 8.330 10.229 0.504 1.00 73.24 H new ATOM 0 HD22 LEU A 6 7.881 9.930 2.200 1.00 73.24 H new ATOM 0 HD23 LEU A 6 9.063 8.873 1.393 1.00 73.24 H new ATOM 89 N ALA A 7 7.835 6.176 4.636 1.00 23.42 N ATOM 90 CA ALA A 7 8.129 6.384 6.049 1.00 45.25 C ATOM 91 C ALA A 7 9.621 6.235 6.327 1.00 63.55 C ATOM 92 O ALA A 7 10.175 6.918 7.188 1.00 51.32 O ATOM 93 CB ALA A 7 7.331 5.411 6.903 1.00 1.13 C ATOM 0 H ALA A 7 7.205 5.396 4.447 1.00 23.42 H new ATOM 0 HA ALA A 7 7.838 7.402 6.309 1.00 45.25 H new ATOM 0 HB1 ALA A 7 7.561 5.578 7.955 1.00 1.13 H new ATOM 0 HB2 ALA A 7 6.266 5.568 6.735 1.00 1.13 H new ATOM 0 HB3 ALA A 7 7.594 4.389 6.632 1.00 1.13 H new ATOM 99 N LYS A 8 10.268 5.335 5.593 1.00 52.25 N ATOM 100 CA LYS A 8 11.696 5.095 5.759 1.00 43.21 C ATOM 101 C LYS A 8 12.493 6.377 5.536 1.00 30.22 C ATOM 102 O LYS A 8 13.551 6.574 6.134 1.00 61.42 O ATOM 103 CB LYS A 8 12.169 4.013 4.786 1.00 22.41 C ATOM 104 CG LYS A 8 12.766 2.796 5.473 1.00 50.32 C ATOM 105 CD LYS A 8 14.107 3.118 6.111 1.00 12.21 C ATOM 106 CE LYS A 8 14.865 1.853 6.482 1.00 4.24 C ATOM 107 NZ LYS A 8 16.246 1.851 5.925 1.00 24.12 N ATOM 0 H LYS A 8 9.825 4.760 4.877 1.00 52.25 H new ATOM 0 HA LYS A 8 11.865 4.756 6.781 1.00 43.21 H new ATOM 0 HB2 LYS A 8 11.327 3.696 4.171 1.00 22.41 H new ATOM 0 HB3 LYS A 8 12.912 4.441 4.113 1.00 22.41 H new ATOM 0 HG2 LYS A 8 12.077 2.433 6.236 1.00 50.32 H new ATOM 0 HG3 LYS A 8 12.891 1.992 4.748 1.00 50.32 H new ATOM 0 HD2 LYS A 8 14.706 3.713 5.422 1.00 12.21 H new ATOM 0 HD3 LYS A 8 13.951 3.725 7.003 1.00 12.21 H new ATOM 0 HE2 LYS A 8 14.911 1.762 7.567 1.00 4.24 H new ATOM 0 HE3 LYS A 8 14.323 0.983 6.112 1.00 4.24 H new ATOM 0 HZ1 LYS A 8 16.730 0.972 6.200 1.00 24.12 H new ATOM 0 HZ2 LYS A 8 16.202 1.912 4.888 1.00 24.12 H new ATOM 0 HZ3 LYS A 8 16.772 2.667 6.298 1.00 24.12 H new ATOM 121 N VAL A 9 11.977 7.247 4.674 1.00 60.44 N ATOM 122 CA VAL A 9 12.639 8.511 4.374 1.00 20.33 C ATOM 123 C VAL A 9 12.734 9.389 5.617 1.00 51.13 C ATOM 124 O VAL A 9 13.760 10.021 5.866 1.00 40.14 O ATOM 125 CB VAL A 9 11.898 9.284 3.268 1.00 51.24 C ATOM 126 CG1 VAL A 9 12.703 10.499 2.834 1.00 4.51 C ATOM 127 CG2 VAL A 9 11.611 8.374 2.083 1.00 41.12 C ATOM 0 H VAL A 9 11.102 7.100 4.171 1.00 60.44 H new ATOM 0 HA VAL A 9 13.643 8.268 4.026 1.00 20.33 H new ATOM 0 HB VAL A 9 10.946 9.633 3.668 1.00 51.24 H new ATOM 0 HG11 VAL A 9 12.163 11.033 2.052 1.00 4.51 H new ATOM 0 HG12 VAL A 9 12.852 11.160 3.688 1.00 4.51 H new ATOM 0 HG13 VAL A 9 13.671 10.176 2.451 1.00 4.51 H new ATOM 0 HG21 VAL A 9 11.087 8.937 1.311 1.00 41.12 H new ATOM 0 HG22 VAL A 9 12.550 7.994 1.681 1.00 41.12 H new ATOM 0 HG23 VAL A 9 10.990 7.539 2.408 1.00 41.12 H new ATOM 137 N ALA A 10 11.657 9.423 6.394 1.00 15.31 N ATOM 138 CA ALA A 10 11.619 10.222 7.613 1.00 52.23 C ATOM 139 C ALA A 10 12.182 9.444 8.797 1.00 34.21 C ATOM 140 O ALA A 10 12.635 10.031 9.779 1.00 50.12 O ATOM 141 CB ALA A 10 10.195 10.674 7.904 1.00 64.11 C ATOM 0 H ALA A 10 10.799 8.907 6.201 1.00 15.31 H new ATOM 0 HA ALA A 10 12.244 11.102 7.461 1.00 52.23 H new ATOM 0 HB1 ALA A 10 10.182 11.270 8.817 1.00 64.11 H new ATOM 0 HB2 ALA A 10 9.827 11.276 7.073 1.00 64.11 H new ATOM 0 HB3 ALA A 10 9.555 9.801 8.031 1.00 64.11 H new ATOM 147 N ALA A 11 12.148 8.119 8.698 1.00 64.10 N ATOM 148 CA ALA A 11 12.656 7.260 9.761 1.00 45.43 C ATOM 149 C ALA A 11 14.175 7.142 9.692 1.00 3.54 C ATOM 150 O ALA A 11 14.832 6.858 10.695 1.00 52.42 O ATOM 151 CB ALA A 11 12.014 5.884 9.679 1.00 20.45 C ATOM 0 H ALA A 11 11.774 7.617 7.893 1.00 64.10 H new ATOM 0 HA ALA A 11 12.396 7.714 10.717 1.00 45.43 H new ATOM 0 HB1 ALA A 11 12.402 5.253 10.478 1.00 20.45 H new ATOM 0 HB2 ALA A 11 10.933 5.980 9.785 1.00 20.45 H new ATOM 0 HB3 ALA A 11 12.245 5.431 8.715 1.00 20.45 H new ATOM 157 N HIS A 12 14.728 7.362 8.504 1.00 64.33 N ATOM 158 CA HIS A 12 16.171 7.280 8.305 1.00 60.31 C ATOM 159 C HIS A 12 16.612 8.172 7.149 1.00 53.24 C ATOM 160 O HIS A 12 17.213 7.664 6.222 1.00 34.44 O ATOM 161 CB HIS A 12 16.589 5.834 8.036 1.00 33.42 C ATOM 162 CG HIS A 12 18.009 5.541 8.411 1.00 71.10 C ATOM 163 ND1 HIS A 12 18.589 4.300 8.252 1.00 72.00 N ATOM 164 CD2 HIS A 12 18.968 6.338 8.939 1.00 75.43 C ATOM 165 CE1 HIS A 12 19.842 4.346 8.667 1.00 20.43 C ATOM 166 NE2 HIS A 12 20.097 5.571 9.089 1.00 40.24 N ATOM 0 H HIS A 12 14.199 7.598 7.664 1.00 64.33 H new ATOM 0 HA HIS A 12 16.658 7.628 9.216 1.00 60.31 H new ATOM 0 HB2 HIS A 12 15.930 5.165 8.590 1.00 33.42 H new ATOM 0 HB3 HIS A 12 16.449 5.615 6.977 1.00 33.42 H new ATOM 0 HD2 HIS A 12 18.864 7.382 9.194 1.00 75.43 H new ATOM 0 HE1 HIS A 12 20.540 3.522 8.662 1.00 20.43 H new ATOM 0 HE2 HIS A 12 20.988 5.895 9.465 1.00 40.24 H new HETATM 174 N I4G A 13 16.246 9.668 7.264 1.00 71.52 N HETATM 175 CB I4G A 13 16.600 10.652 6.232 1.00 41.23 C HETATM 176 CG I4G A 13 18.074 10.500 5.776 1.00 54.11 C HETATM 177 CD1 I4G A 13 18.540 11.724 4.951 1.00 11.32 C HETATM 178 CD2 I4G A 13 18.986 10.326 7.007 1.00 55.15 C HETATM 179 CA I4G A 13 15.628 10.254 8.466 1.00 11.22 C HETATM 180 C I4G A 13 16.425 10.084 9.736 1.00 21.23 C HETATM 181 O I4G A 13 17.581 9.659 9.734 1.00 53.34 O ATOM 193 N VAL A 14 15.772 10.397 10.851 1.00 23.11 N ATOM 194 CA VAL A 14 16.390 10.255 12.164 1.00 1.22 C ATOM 195 C VAL A 14 15.494 9.464 13.111 1.00 41.14 C ATOM 196 O VAL A 14 15.783 9.344 14.300 1.00 12.25 O ATOM 197 CB VAL A 14 16.696 11.628 12.792 1.00 54.22 C ATOM 198 CG1 VAL A 14 15.415 12.290 13.278 1.00 43.22 C ATOM 199 CG2 VAL A 14 17.695 11.483 13.929 1.00 5.10 C ATOM 0 H VAL A 14 14.815 10.750 10.871 1.00 23.11 H new ATOM 0 HA VAL A 14 17.325 9.714 12.017 1.00 1.22 H new ATOM 0 HB VAL A 14 17.140 12.267 12.028 1.00 54.22 H new ATOM 0 HG11 VAL A 14 15.651 13.259 13.719 1.00 43.22 H new ATOM 0 HG12 VAL A 14 14.736 12.429 12.437 1.00 43.22 H new ATOM 0 HG13 VAL A 14 14.940 11.657 14.027 1.00 43.22 H new ATOM 0 HG21 VAL A 14 17.899 12.463 14.361 1.00 5.10 H new ATOM 0 HG22 VAL A 14 17.281 10.828 14.696 1.00 5.10 H new ATOM 0 HG23 VAL A 14 18.622 11.054 13.547 1.00 5.10 H new ATOM 209 N GLY A 15 14.404 8.925 12.573 1.00 62.22 N ATOM 210 CA GLY A 15 13.482 8.151 13.383 1.00 1.04 C ATOM 211 C GLY A 15 14.168 7.016 14.118 1.00 74.13 C ATOM 212 O GLY A 15 14.236 7.015 15.346 1.00 22.54 O ATOM 0 H GLY A 15 14.143 9.011 11.591 1.00 62.22 H new ATOM 0 HA2 GLY A 15 12.998 8.808 14.106 1.00 1.04 H new ATOM 0 HA3 GLY A 15 12.696 7.745 12.746 1.00 1.04 H new ATOM 216 N ALA A 16 14.675 6.046 13.364 1.00 41.44 N ATOM 217 CA ALA A 16 15.359 4.901 13.950 1.00 33.44 C ATOM 218 C ALA A 16 16.560 5.343 14.779 1.00 40.32 C ATOM 219 O ALA A 16 16.738 4.903 15.915 1.00 43.20 O ATOM 220 CB ALA A 16 15.794 3.931 12.861 1.00 4.45 C ATOM 0 H ALA A 16 14.625 6.031 12.345 1.00 41.44 H new ATOM 0 HA ALA A 16 14.660 4.393 14.615 1.00 33.44 H new ATOM 0 HB1 ALA A 16 16.304 3.080 13.314 1.00 4.45 H new ATOM 0 HB2 ALA A 16 14.918 3.581 12.315 1.00 4.45 H new ATOM 0 HB3 ALA A 16 16.472 4.436 12.173 1.00 4.45 H new ATOM 226 N ILE A 17 17.381 6.215 14.203 1.00 60.11 N ATOM 227 CA ILE A 17 18.565 6.717 14.889 1.00 21.31 C ATOM 228 C ILE A 17 18.205 7.304 16.249 1.00 14.42 C ATOM 229 O ILE A 17 18.949 7.155 17.218 1.00 54.40 O ATOM 230 CB ILE A 17 19.287 7.790 14.054 1.00 44.14 C ATOM 231 CG1 ILE A 17 19.635 7.241 12.669 1.00 64.14 C ATOM 232 CG2 ILE A 17 20.542 8.265 14.772 1.00 72.13 C ATOM 233 CD1 ILE A 17 20.336 8.244 11.779 1.00 4.04 C ATOM 0 H ILE A 17 17.248 6.588 13.263 1.00 60.11 H new ATOM 0 HA ILE A 17 19.233 5.867 15.028 1.00 21.31 H new ATOM 0 HB ILE A 17 18.619 8.642 13.929 1.00 44.14 H new ATOM 0 HG12 ILE A 17 20.271 6.363 12.784 1.00 64.14 H new ATOM 0 HG13 ILE A 17 18.720 6.909 12.178 1.00 64.14 H new ATOM 0 HG21 ILE A 17 21.041 9.023 14.169 1.00 72.13 H new ATOM 0 HG22 ILE A 17 20.270 8.691 15.738 1.00 72.13 H new ATOM 0 HG23 ILE A 17 21.215 7.421 14.924 1.00 72.13 H new ATOM 0 HD11 ILE A 17 20.552 7.786 10.814 1.00 4.04 H new ATOM 0 HD12 ILE A 17 19.693 9.112 11.633 1.00 4.04 H new ATOM 0 HD13 ILE A 17 21.268 8.558 12.248 1.00 4.04 H new ATOM 245 N ALA A 18 17.057 7.972 16.314 1.00 70.41 N ATOM 246 CA ALA A 18 16.595 8.579 17.556 1.00 23.51 C ATOM 247 C ALA A 18 16.230 7.514 18.585 1.00 72.23 C ATOM 248 O ALA A 18 16.525 7.657 19.771 1.00 51.13 O ATOM 249 CB ALA A 18 15.405 9.488 17.289 1.00 72.42 C ATOM 0 H ALA A 18 16.430 8.106 15.521 1.00 70.41 H new ATOM 0 HA ALA A 18 17.410 9.177 17.964 1.00 23.51 H new ATOM 0 HB1 ALA A 18 15.071 9.934 18.226 1.00 72.42 H new ATOM 0 HB2 ALA A 18 15.698 10.276 16.595 1.00 72.42 H new ATOM 0 HB3 ALA A 18 14.593 8.906 16.854 1.00 72.42 H new ATOM 255 N GLU A 19 15.586 6.447 18.122 1.00 34.11 N ATOM 256 CA GLU A 19 15.179 5.359 19.004 1.00 52.11 C ATOM 257 C GLU A 19 16.387 4.752 19.712 1.00 13.31 C ATOM 258 O GLU A 19 16.255 4.133 20.768 1.00 33.22 O ATOM 259 CB GLU A 19 14.443 4.278 18.210 1.00 33.33 C ATOM 260 CG GLU A 19 13.153 3.813 18.866 1.00 50.42 C ATOM 261 CD GLU A 19 13.307 2.484 19.579 1.00 12.34 C ATOM 262 OE1 GLU A 19 13.091 1.437 18.934 1.00 21.24 O ATOM 263 OE2 GLU A 19 13.642 2.491 20.782 1.00 5.41 O ATOM 0 H GLU A 19 15.335 6.313 17.142 1.00 34.11 H new ATOM 0 HA GLU A 19 14.506 5.768 19.757 1.00 52.11 H new ATOM 0 HB2 GLU A 19 14.217 4.660 17.215 1.00 33.33 H new ATOM 0 HB3 GLU A 19 15.104 3.421 18.080 1.00 33.33 H new ATOM 0 HG2 GLU A 19 12.820 4.567 19.579 1.00 50.42 H new ATOM 0 HG3 GLU A 19 12.375 3.726 18.108 1.00 50.42 H new ATOM 270 N HIS A 20 17.564 4.934 19.123 1.00 41.35 N ATOM 271 CA HIS A 20 18.796 4.405 19.696 1.00 3.23 C ATOM 272 C HIS A 20 19.441 5.423 20.632 1.00 42.53 C ATOM 273 O HIS A 20 19.815 5.097 21.758 1.00 24.03 O ATOM 274 CB HIS A 20 19.777 4.022 18.587 1.00 35.43 C ATOM 275 CG HIS A 20 19.622 2.609 18.114 1.00 41.25 C ATOM 276 ND1 HIS A 20 20.562 1.629 18.350 1.00 24.24 N ATOM 277 CD2 HIS A 20 18.628 2.014 17.414 1.00 31.31 C ATOM 278 CE1 HIS A 20 20.154 0.492 17.816 1.00 62.13 C ATOM 279 NE2 HIS A 20 18.983 0.698 17.242 1.00 54.32 N ATOM 0 H HIS A 20 17.691 5.444 18.249 1.00 41.35 H new ATOM 0 HA HIS A 20 18.546 3.515 20.273 1.00 3.23 H new ATOM 0 HB2 HIS A 20 19.639 4.697 17.742 1.00 35.43 H new ATOM 0 HB3 HIS A 20 20.795 4.166 18.948 1.00 35.43 H new ATOM 0 HD2 HIS A 20 17.724 2.486 17.057 1.00 31.31 H new ATOM 0 HE1 HIS A 20 20.688 -0.447 17.844 1.00 62.13 H new ATOM 0 HE2 HIS A 20 18.432 -0.006 16.751 1.00 54.32 H new ATOM 287 N PHE A 21 19.569 6.658 20.157 1.00 53.11 N ATOM 288 CA PHE A 21 20.170 7.724 20.950 1.00 21.11 C ATOM 289 C PHE A 21 19.417 7.916 22.263 1.00 30.32 C ATOM 290 O PHE A 21 19.900 7.604 23.324 1.00 21.14 O ATOM 291 CB PHE A 21 20.180 9.034 20.159 1.00 64.50 C ATOM 292 CG PHE A 21 21.501 9.331 19.509 1.00 25.02 C ATOM 293 CD1 PHE A 21 21.881 8.676 18.349 1.00 53.35 C ATOM 294 CD2 PHE A 21 22.364 10.265 20.060 1.00 44.15 C ATOM 295 CE1 PHE A 21 23.096 8.948 17.748 1.00 75.12 C ATOM 296 CE2 PHE A 21 23.580 10.541 19.463 1.00 2.11 C ATOM 297 CZ PHE A 21 23.947 9.881 18.307 1.00 72.14 C ATOM 0 H PHE A 21 19.264 6.945 19.227 1.00 53.11 H new ATOM 0 HA PHE A 21 21.197 7.438 21.178 1.00 21.11 H new ATOM 0 HB2 PHE A 21 19.408 8.991 19.391 1.00 64.50 H new ATOM 0 HB3 PHE A 21 19.920 9.855 20.827 1.00 64.50 H new ATOM 0 HD1 PHE A 21 21.220 7.944 17.909 1.00 53.35 H new ATOM 0 HD2 PHE A 21 22.084 10.783 20.965 1.00 44.15 H new ATOM 0 HE1 PHE A 21 23.379 8.432 16.843 1.00 75.12 H new ATOM 0 HE2 PHE A 21 24.243 11.273 19.901 1.00 2.11 H new ATOM 0 HZ PHE A 21 24.898 10.094 17.841 1.00 72.14 H new HETATM 307 N NH2 A 22 18.030 8.520 22.156 1.00 14.32 N TER 310 NH2 A 22