USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 154 hydrogens (0 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ -146:sc= -0.217 (180deg=-1.3) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N LEU A 3 0.589 3.447 -4.687 1.00 42.42 N ATOM 36 CA LEU A 3 1.340 4.408 -5.489 1.00 74.51 C ATOM 37 C LEU A 3 0.842 4.420 -6.931 1.00 33.12 C ATOM 38 O LEU A 3 1.587 4.753 -7.852 1.00 52.44 O ATOM 39 CB LEU A 3 2.832 4.074 -5.456 1.00 20.42 C ATOM 40 CG LEU A 3 3.412 3.727 -4.084 1.00 73.41 C ATOM 41 CD1 LEU A 3 4.907 3.467 -4.186 1.00 52.45 C ATOM 42 CD2 LEU A 3 3.129 4.842 -3.088 1.00 32.30 C ATOM 0 HA LEU A 3 1.186 5.399 -5.062 1.00 74.51 H new ATOM 0 HB2 LEU A 3 3.011 3.234 -6.127 1.00 20.42 H new ATOM 0 HB3 LEU A 3 3.383 4.925 -5.857 1.00 20.42 H new ATOM 0 HG LEU A 3 2.930 2.817 -3.727 1.00 73.41 H new ATOM 0 HD11 LEU A 3 5.302 3.222 -3.200 1.00 52.45 H new ATOM 0 HD12 LEU A 3 5.086 2.634 -4.866 1.00 52.45 H new ATOM 0 HD13 LEU A 3 5.406 4.359 -4.565 1.00 52.45 H new ATOM 0 HD21 LEU A 3 3.549 4.578 -2.117 1.00 32.30 H new ATOM 0 HD22 LEU A 3 3.583 5.768 -3.440 1.00 32.30 H new ATOM 0 HD23 LEU A 3 2.052 4.980 -2.992 1.00 32.30 H new ATOM 54 N ARG A 4 -0.423 4.056 -7.118 1.00 1.32 N ATOM 55 CA ARG A 4 -1.021 4.027 -8.447 1.00 63.42 C ATOM 56 C ARG A 4 -1.282 5.441 -8.957 1.00 74.34 C ATOM 57 O ARG A 4 -0.717 5.862 -9.967 1.00 30.42 O ATOM 58 CB ARG A 4 -2.327 3.231 -8.424 1.00 53.24 C ATOM 59 CG ARG A 4 -2.139 1.744 -8.676 1.00 14.03 C ATOM 60 CD ARG A 4 -1.472 1.059 -7.493 1.00 54.11 C ATOM 61 NE ARG A 4 -1.562 -0.396 -7.581 1.00 55.11 N ATOM 62 CZ ARG A 4 -1.402 -1.206 -6.541 1.00 33.40 C ATOM 63 NH1 ARG A 4 -1.146 -0.706 -5.340 1.00 62.41 N ATOM 64 NH2 ARG A 4 -1.499 -2.520 -6.701 1.00 32.02 N ATOM 0 H ARG A 4 -1.053 3.777 -6.366 1.00 1.32 H new ATOM 0 HA ARG A 4 -0.319 3.540 -9.124 1.00 63.42 H new ATOM 0 HB2 ARG A 4 -2.809 3.369 -7.456 1.00 53.24 H new ATOM 0 HB3 ARG A 4 -3.003 3.636 -9.177 1.00 53.24 H new ATOM 0 HG2 ARG A 4 -3.107 1.281 -8.868 1.00 14.03 H new ATOM 0 HG3 ARG A 4 -1.534 1.599 -9.571 1.00 14.03 H new ATOM 0 HD2 ARG A 4 -0.424 1.355 -7.446 1.00 54.11 H new ATOM 0 HD3 ARG A 4 -1.940 1.396 -6.568 1.00 54.11 H new ATOM 0 HE ARG A 4 -1.758 -0.813 -8.491 1.00 55.11 H new ATOM 0 HH11 ARG A 4 -1.072 0.303 -5.213 1.00 62.41 H new ATOM 0 HH12 ARG A 4 -1.024 -1.331 -4.543 1.00 62.41 H new ATOM 0 HH21 ARG A 4 -1.697 -2.908 -7.623 1.00 32.02 H new ATOM 0 HH22 ARG A 4 -1.376 -3.142 -5.902 1.00 32.02 H new ATOM 78 N ARG A 5 -2.143 6.168 -8.253 1.00 40.51 N ATOM 79 CA ARG A 5 -2.481 7.534 -8.636 1.00 1.14 C ATOM 80 C ARG A 5 -1.321 8.482 -8.347 1.00 43.40 C ATOM 81 O ARG A 5 -1.148 9.494 -9.028 1.00 0.54 O ATOM 82 CB ARG A 5 -3.732 8.000 -7.890 1.00 14.54 C ATOM 83 CG ARG A 5 -3.642 7.830 -6.382 1.00 22.10 C ATOM 84 CD ARG A 5 -4.593 8.769 -5.657 1.00 31.11 C ATOM 85 NE ARG A 5 -5.580 8.042 -4.863 1.00 55.33 N ATOM 86 CZ ARG A 5 -5.282 7.362 -3.762 1.00 3.41 C ATOM 87 NH1 ARG A 5 -4.030 7.317 -3.326 1.00 35.22 N ATOM 88 NH2 ARG A 5 -6.236 6.727 -3.094 1.00 21.31 N ATOM 0 H ARG A 5 -2.619 5.835 -7.415 1.00 40.51 H new ATOM 0 HA ARG A 5 -2.679 7.546 -9.708 1.00 1.14 H new ATOM 0 HB2 ARG A 5 -3.910 9.051 -8.118 1.00 14.54 H new ATOM 0 HB3 ARG A 5 -4.593 7.443 -8.259 1.00 14.54 H new ATOM 0 HG2 ARG A 5 -3.875 6.799 -6.117 1.00 22.10 H new ATOM 0 HG3 ARG A 5 -2.620 8.021 -6.054 1.00 22.10 H new ATOM 0 HD2 ARG A 5 -4.022 9.432 -5.007 1.00 31.11 H new ATOM 0 HD3 ARG A 5 -5.105 9.399 -6.384 1.00 31.11 H new ATOM 0 HE ARG A 5 -6.552 8.057 -5.171 1.00 55.33 H new ATOM 0 HH11 ARG A 5 -3.294 7.805 -3.837 1.00 35.22 H new ATOM 0 HH12 ARG A 5 -3.803 6.794 -2.480 1.00 35.22 H new ATOM 0 HH21 ARG A 5 -7.200 6.761 -3.426 1.00 21.31 H new ATOM 0 HH22 ARG A 5 -6.006 6.205 -2.248 1.00 21.31 H new ATOM 102 N LEU A 6 -0.529 8.149 -7.334 1.00 62.30 N ATOM 103 CA LEU A 6 0.615 8.970 -6.954 1.00 42.44 C ATOM 104 C LEU A 6 1.699 8.925 -8.027 1.00 75.43 C ATOM 105 O LEU A 6 2.029 9.943 -8.634 1.00 12.12 O ATOM 106 CB LEU A 6 1.186 8.498 -5.616 1.00 62.44 C ATOM 107 CG LEU A 6 2.305 9.355 -5.024 1.00 22.34 C ATOM 108 CD1 LEU A 6 1.880 10.813 -4.954 1.00 44.31 C ATOM 109 CD2 LEU A 6 2.694 8.844 -3.644 1.00 1.22 C ATOM 0 H LEU A 6 -0.658 7.315 -6.761 1.00 62.30 H new ATOM 0 HA LEU A 6 0.273 10.000 -6.852 1.00 42.44 H new ATOM 0 HB2 LEU A 6 0.372 8.450 -4.893 1.00 62.44 H new ATOM 0 HB3 LEU A 6 1.561 7.482 -5.742 1.00 62.44 H new ATOM 0 HG LEU A 6 3.176 9.283 -5.675 1.00 22.34 H new ATOM 0 HD11 LEU A 6 2.689 11.408 -4.530 1.00 44.31 H new ATOM 0 HD12 LEU A 6 1.651 11.174 -5.957 1.00 44.31 H new ATOM 0 HD13 LEU A 6 0.995 10.904 -4.325 1.00 44.31 H new ATOM 0 HD21 LEU A 6 3.492 9.466 -3.237 1.00 1.22 H new ATOM 0 HD22 LEU A 6 1.828 8.886 -2.983 1.00 1.22 H new ATOM 0 HD23 LEU A 6 3.041 7.814 -3.722 1.00 1.22 H new ATOM 121 N ALA A 7 2.246 7.736 -8.257 1.00 63.23 N ATOM 122 CA ALA A 7 3.289 7.556 -9.260 1.00 10.21 C ATOM 123 C ALA A 7 2.827 8.050 -10.627 1.00 3.33 C ATOM 124 O ALA A 7 3.643 8.423 -11.470 1.00 73.25 O ATOM 125 CB ALA A 7 3.701 6.094 -9.337 1.00 30.42 C ATOM 0 H ALA A 7 1.984 6.883 -7.763 1.00 63.23 H new ATOM 0 HA ALA A 7 4.153 8.150 -8.961 1.00 10.21 H new ATOM 0 HB1 ALA A 7 4.480 5.975 -10.090 1.00 30.42 H new ATOM 0 HB2 ALA A 7 4.081 5.771 -8.368 1.00 30.42 H new ATOM 0 HB3 ALA A 7 2.838 5.487 -9.609 1.00 30.42 H new ATOM 131 N ARG A 8 1.515 8.050 -10.839 1.00 3.14 N ATOM 132 CA ARG A 8 0.946 8.497 -12.104 1.00 73.31 C ATOM 133 C ARG A 8 1.282 9.962 -12.365 1.00 1.03 C ATOM 134 O ARG A 8 1.952 10.292 -13.343 1.00 42.24 O ATOM 135 CB ARG A 8 -0.572 8.303 -12.101 1.00 42.33 C ATOM 136 CG ARG A 8 -1.268 8.929 -13.299 1.00 43.00 C ATOM 137 CD ARG A 8 -2.695 8.423 -13.441 1.00 64.13 C ATOM 138 NE ARG A 8 -3.411 9.101 -14.518 1.00 51.12 N ATOM 139 CZ ARG A 8 -3.969 10.300 -14.389 1.00 32.43 C ATOM 140 NH1 ARG A 8 -3.894 10.949 -13.235 1.00 64.40 N ATOM 141 NH2 ARG A 8 -4.604 10.851 -15.415 1.00 13.43 N ATOM 0 H ARG A 8 0.826 7.745 -10.151 1.00 3.14 H new ATOM 0 HA ARG A 8 1.381 7.895 -12.902 1.00 73.31 H new ATOM 0 HB2 ARG A 8 -0.793 7.236 -12.079 1.00 42.33 H new ATOM 0 HB3 ARG A 8 -0.983 8.732 -11.187 1.00 42.33 H new ATOM 0 HG2 ARG A 8 -1.274 10.014 -13.192 1.00 43.00 H new ATOM 0 HG3 ARG A 8 -0.708 8.702 -14.206 1.00 43.00 H new ATOM 0 HD2 ARG A 8 -2.682 7.350 -13.634 1.00 64.13 H new ATOM 0 HD3 ARG A 8 -3.228 8.572 -12.502 1.00 64.13 H new ATOM 0 HE ARG A 8 -3.487 8.628 -15.419 1.00 51.12 H new ATOM 0 HH11 ARG A 8 -3.407 10.528 -12.444 1.00 64.40 H new ATOM 0 HH12 ARG A 8 -4.323 11.869 -13.139 1.00 64.40 H new ATOM 0 HH21 ARG A 8 -4.664 10.354 -16.304 1.00 13.43 H new ATOM 0 HH22 ARG A 8 -5.032 11.771 -15.315 1.00 13.43 H new ATOM 155 N LYS A 9 0.812 10.837 -11.483 1.00 12.53 N ATOM 156 CA LYS A 9 1.062 12.268 -11.615 1.00 63.34 C ATOM 157 C LYS A 9 2.559 12.560 -11.620 1.00 64.32 C ATOM 158 O LYS A 9 3.032 13.414 -12.371 1.00 20.03 O ATOM 159 CB LYS A 9 0.386 13.033 -10.475 1.00 64.33 C ATOM 160 CG LYS A 9 0.716 12.487 -9.097 1.00 22.41 C ATOM 161 CD LYS A 9 0.072 13.317 -7.999 1.00 71.34 C ATOM 162 CE LYS A 9 -1.442 13.172 -8.007 1.00 52.02 C ATOM 163 NZ LYS A 9 -2.019 13.308 -6.641 1.00 55.22 N ATOM 0 H LYS A 9 0.255 10.580 -10.668 1.00 12.53 H new ATOM 0 HA LYS A 9 0.642 12.599 -12.565 1.00 63.34 H new ATOM 0 HB2 LYS A 9 0.686 14.080 -10.523 1.00 64.33 H new ATOM 0 HB3 LYS A 9 -0.694 13.004 -10.619 1.00 64.33 H new ATOM 0 HG2 LYS A 9 0.374 11.455 -9.022 1.00 22.41 H new ATOM 0 HG3 LYS A 9 1.797 12.475 -8.959 1.00 22.41 H new ATOM 0 HD2 LYS A 9 0.463 13.007 -7.030 1.00 71.34 H new ATOM 0 HD3 LYS A 9 0.339 14.366 -8.130 1.00 71.34 H new ATOM 0 HE2 LYS A 9 -1.876 13.928 -8.661 1.00 52.02 H new ATOM 0 HE3 LYS A 9 -1.712 12.200 -8.420 1.00 52.02 H new ATOM 0 HZ1 LYS A 9 -3.053 13.203 -6.689 1.00 55.22 H new ATOM 0 HZ2 LYS A 9 -1.624 12.571 -6.022 1.00 55.22 H new ATOM 0 HZ3 LYS A 9 -1.784 14.245 -6.256 1.00 55.22 H new ATOM 177 N ILE A 10 3.300 11.845 -10.780 1.00 33.31 N ATOM 178 CA ILE A 10 4.743 12.026 -10.690 1.00 42.22 C ATOM 179 C ILE A 10 5.420 11.718 -12.022 1.00 12.24 C ATOM 180 O ILE A 10 6.102 12.568 -12.594 1.00 73.31 O ATOM 181 CB ILE A 10 5.356 11.132 -9.597 1.00 21.54 C ATOM 182 CG1 ILE A 10 4.724 11.443 -8.238 1.00 42.35 C ATOM 183 CG2 ILE A 10 6.865 11.321 -9.541 1.00 54.20 C ATOM 184 CD1 ILE A 10 4.973 10.375 -7.197 1.00 34.11 C ATOM 0 H ILE A 10 2.924 11.135 -10.152 1.00 33.31 H new ATOM 0 HA ILE A 10 4.914 13.071 -10.431 1.00 42.22 H new ATOM 0 HB ILE A 10 5.149 10.091 -9.843 1.00 21.54 H new ATOM 0 HG12 ILE A 10 5.115 12.393 -7.873 1.00 42.35 H new ATOM 0 HG13 ILE A 10 3.649 11.570 -8.367 1.00 42.35 H new ATOM 0 HG21 ILE A 10 7.283 10.682 -8.763 1.00 54.20 H new ATOM 0 HG22 ILE A 10 7.301 11.054 -10.504 1.00 54.20 H new ATOM 0 HG23 ILE A 10 7.093 12.363 -9.316 1.00 54.20 H new ATOM 0 HD11 ILE A 10 4.496 10.662 -6.260 1.00 34.11 H new ATOM 0 HD12 ILE A 10 4.557 9.428 -7.541 1.00 34.11 H new ATOM 0 HD13 ILE A 10 6.046 10.264 -7.039 1.00 34.11 H new ATOM 196 N ALA A 11 5.225 10.498 -12.510 1.00 32.42 N ATOM 197 CA ALA A 11 5.813 10.078 -13.776 1.00 13.31 C ATOM 198 C ALA A 11 5.399 11.011 -14.909 1.00 3.51 C ATOM 199 O ALA A 11 6.240 11.490 -15.671 1.00 62.30 O ATOM 200 CB ALA A 11 5.411 8.646 -14.096 1.00 12.21 C ATOM 0 H ALA A 11 4.664 9.782 -12.048 1.00 32.42 H new ATOM 0 HA ALA A 11 6.898 10.126 -13.678 1.00 13.31 H new ATOM 0 HB1 ALA A 11 5.857 8.346 -15.044 1.00 12.21 H new ATOM 0 HB2 ALA A 11 5.762 7.984 -13.304 1.00 12.21 H new ATOM 0 HB3 ALA A 11 4.325 8.581 -14.169 1.00 12.21 H new ATOM 206 N HIS A 12 4.099 11.266 -15.015 1.00 0.41 N ATOM 207 CA HIS A 12 3.574 12.143 -16.056 1.00 21.01 C ATOM 208 C HIS A 12 4.250 13.510 -16.007 1.00 64.22 C ATOM 209 O HIS A 12 4.832 13.961 -16.994 1.00 31.44 O ATOM 210 CB HIS A 12 2.061 12.304 -15.902 1.00 25.31 C ATOM 211 CG HIS A 12 1.319 12.258 -17.202 1.00 32.43 C ATOM 212 ND1 HIS A 12 0.519 11.198 -17.574 1.00 53.11 N ATOM 213 CD2 HIS A 12 1.257 13.149 -18.218 1.00 52.40 C ATOM 214 CE1 HIS A 12 -0.002 11.439 -18.764 1.00 41.41 C ATOM 215 NE2 HIS A 12 0.430 12.617 -19.177 1.00 11.43 N ATOM 0 H HIS A 12 3.390 10.878 -14.393 1.00 0.41 H new ATOM 0 HA HIS A 12 3.787 11.686 -17.022 1.00 21.01 H new ATOM 0 HB2 HIS A 12 1.684 11.516 -15.250 1.00 25.31 H new ATOM 0 HB3 HIS A 12 1.853 13.253 -15.408 1.00 25.31 H new ATOM 0 HD2 HIS A 12 1.764 14.102 -18.266 1.00 52.40 H new ATOM 0 HE1 HIS A 12 -0.668 10.784 -19.307 1.00 41.41 H new ATOM 0 HE2 HIS A 12 0.189 13.060 -20.064 1.00 11.43 H new ATOM 223 N ALA A 13 4.169 14.164 -14.853 1.00 41.13 N ATOM 224 CA ALA A 13 4.774 15.478 -14.676 1.00 41.31 C ATOM 225 C ALA A 13 6.238 15.471 -15.103 1.00 71.14 C ATOM 226 O ALA A 13 6.715 16.412 -15.738 1.00 13.23 O ATOM 227 CB ALA A 13 4.647 15.927 -13.228 1.00 23.33 C ATOM 0 H ALA A 13 3.690 13.805 -14.027 1.00 41.13 H new ATOM 0 HA ALA A 13 4.241 16.184 -15.312 1.00 41.31 H new ATOM 0 HB1 ALA A 13 5.103 16.910 -13.111 1.00 23.33 H new ATOM 0 HB2 ALA A 13 3.593 15.981 -12.955 1.00 23.33 H new ATOM 0 HB3 ALA A 13 5.154 15.212 -12.580 1.00 23.33 H new ATOM 233 N VAL A 14 6.947 14.403 -14.751 1.00 40.23 N ATOM 234 CA VAL A 14 8.357 14.273 -15.099 1.00 1.31 C ATOM 235 C VAL A 14 8.534 14.019 -16.592 1.00 10.53 C ATOM 236 O VAL A 14 9.543 14.404 -17.183 1.00 62.40 O ATOM 237 CB VAL A 14 9.026 13.131 -14.312 1.00 61.52 C ATOM 238 CG1 VAL A 14 10.475 12.961 -14.744 1.00 13.51 C ATOM 239 CG2 VAL A 14 8.934 13.389 -12.816 1.00 33.11 C ATOM 0 H VAL A 14 6.568 13.615 -14.225 1.00 40.23 H new ATOM 0 HA VAL A 14 8.836 15.216 -14.835 1.00 1.31 H new ATOM 0 HB VAL A 14 8.496 12.204 -14.531 1.00 61.52 H new ATOM 0 HG11 VAL A 14 10.931 12.150 -14.177 1.00 13.51 H new ATOM 0 HG12 VAL A 14 10.512 12.726 -15.808 1.00 13.51 H new ATOM 0 HG13 VAL A 14 11.021 13.886 -14.557 1.00 13.51 H new ATOM 0 HG21 VAL A 14 9.412 12.572 -12.276 1.00 33.11 H new ATOM 0 HG22 VAL A 14 9.438 14.326 -12.577 1.00 33.11 H new ATOM 0 HG23 VAL A 14 7.886 13.455 -12.522 1.00 33.11 H new ATOM 249 N LYS A 15 7.545 13.370 -17.197 1.00 24.01 N ATOM 250 CA LYS A 15 7.589 13.065 -18.622 1.00 41.31 C ATOM 251 C LYS A 15 7.204 14.286 -19.452 1.00 4.34 C ATOM 252 O LYS A 15 7.459 14.338 -20.655 1.00 72.51 O ATOM 253 CB LYS A 15 6.651 11.900 -18.945 1.00 12.24 C ATOM 254 CG LYS A 15 7.076 10.585 -18.315 1.00 34.11 C ATOM 255 CD LYS A 15 5.879 9.698 -18.016 1.00 31.40 C ATOM 256 CE LYS A 15 5.298 9.099 -19.288 1.00 34.24 C ATOM 257 NZ LYS A 15 4.389 10.051 -19.984 1.00 35.22 N ATOM 0 H LYS A 15 6.703 13.045 -16.722 1.00 24.01 H new ATOM 0 HA LYS A 15 8.611 12.782 -18.876 1.00 41.31 H new ATOM 0 HB2 LYS A 15 5.646 12.148 -18.604 1.00 12.24 H new ATOM 0 HB3 LYS A 15 6.599 11.775 -20.027 1.00 12.24 H new ATOM 0 HG2 LYS A 15 7.759 10.063 -18.986 1.00 34.11 H new ATOM 0 HG3 LYS A 15 7.623 10.782 -17.393 1.00 34.11 H new ATOM 0 HD2 LYS A 15 6.178 8.898 -17.339 1.00 31.40 H new ATOM 0 HD3 LYS A 15 5.113 10.280 -17.503 1.00 31.40 H new ATOM 0 HE2 LYS A 15 6.109 8.815 -19.959 1.00 34.24 H new ATOM 0 HE3 LYS A 15 4.752 8.188 -19.044 1.00 34.24 H new ATOM 0 HZ1 LYS A 15 3.617 9.524 -20.440 1.00 35.22 H new ATOM 0 HZ2 LYS A 15 3.991 10.719 -19.293 1.00 35.22 H new ATOM 0 HZ3 LYS A 15 4.923 10.576 -20.706 1.00 35.22 H new ATOM 271 N LYS A 16 6.591 15.269 -18.800 1.00 61.25 N ATOM 272 CA LYS A 16 6.173 16.491 -19.476 1.00 45.44 C ATOM 273 C LYS A 16 7.169 17.619 -19.225 1.00 41.31 C ATOM 274 O LYS A 16 7.629 18.274 -20.161 1.00 23.02 O ATOM 275 CB LYS A 16 4.781 16.911 -19.001 1.00 74.02 C ATOM 276 CG LYS A 16 4.204 18.087 -19.770 1.00 62.04 C ATOM 277 CD LYS A 16 2.693 18.160 -19.628 1.00 21.13 C ATOM 278 CE LYS A 16 2.171 19.555 -19.936 1.00 72.45 C ATOM 279 NZ LYS A 16 2.168 19.834 -21.399 1.00 55.51 N ATOM 0 H LYS A 16 6.373 15.243 -17.804 1.00 61.25 H new ATOM 0 HA LYS A 16 6.139 16.291 -20.547 1.00 45.44 H new ATOM 0 HB2 LYS A 16 4.104 16.062 -19.091 1.00 74.02 H new ATOM 0 HB3 LYS A 16 4.830 17.169 -17.943 1.00 74.02 H new ATOM 0 HG2 LYS A 16 4.649 19.013 -19.407 1.00 62.04 H new ATOM 0 HG3 LYS A 16 4.467 17.998 -20.824 1.00 62.04 H new ATOM 0 HD2 LYS A 16 2.228 17.440 -20.301 1.00 21.13 H new ATOM 0 HD3 LYS A 16 2.408 17.879 -18.614 1.00 21.13 H new ATOM 0 HE2 LYS A 16 1.159 19.659 -19.544 1.00 72.45 H new ATOM 0 HE3 LYS A 16 2.788 20.295 -19.426 1.00 72.45 H new ATOM 0 HZ1 LYS A 16 1.806 20.794 -21.569 1.00 55.51 H new ATOM 0 HZ2 LYS A 16 3.137 19.759 -21.769 1.00 55.51 H new ATOM 0 HZ3 LYS A 16 1.559 19.144 -21.883 1.00 55.51 H new ATOM 293 N TYR A 17 7.498 17.840 -17.957 1.00 42.02 N ATOM 294 CA TYR A 17 8.439 18.890 -17.583 1.00 72.53 C ATOM 295 C TYR A 17 9.772 18.707 -18.302 1.00 3.23 C ATOM 296 O TYR A 17 10.258 19.616 -18.974 1.00 75.23 O ATOM 297 CB TYR A 17 8.658 18.891 -16.070 1.00 2.14 C ATOM 298 CG TYR A 17 7.772 19.867 -15.330 1.00 55.42 C ATOM 299 CD1 TYR A 17 6.459 19.541 -15.013 1.00 32.43 C ATOM 300 CD2 TYR A 17 8.246 21.117 -14.950 1.00 33.31 C ATOM 301 CE1 TYR A 17 5.645 20.430 -14.338 1.00 35.41 C ATOM 302 CE2 TYR A 17 7.439 22.011 -14.274 1.00 2.35 C ATOM 303 CZ TYR A 17 6.139 21.663 -13.970 1.00 45.31 C ATOM 304 OH TYR A 17 5.332 22.552 -13.298 1.00 5.33 O ATOM 0 H TYR A 17 7.127 17.306 -17.171 1.00 42.02 H new ATOM 0 HA TYR A 17 8.014 19.848 -17.882 1.00 72.53 H new ATOM 0 HB2 TYR A 17 8.479 17.887 -15.685 1.00 2.14 H new ATOM 0 HB3 TYR A 17 9.701 19.131 -15.863 1.00 2.14 H new ATOM 0 HD1 TYR A 17 6.068 18.576 -15.299 1.00 32.43 H new ATOM 0 HD2 TYR A 17 9.263 21.394 -15.187 1.00 33.31 H new ATOM 0 HE1 TYR A 17 4.627 20.160 -14.100 1.00 35.41 H new ATOM 0 HE2 TYR A 17 7.824 22.978 -13.985 1.00 2.35 H new ATOM 0 HH TYR A 17 5.834 23.373 -13.112 1.00 5.33 H new ATOM 314 N GLY A 18 10.360 17.524 -18.154 1.00 20.44 N ATOM 315 CA GLY A 18 11.632 17.242 -18.794 1.00 34.44 C ATOM 316 C GLY A 18 11.486 16.326 -19.993 1.00 25.01 C ATOM 317 O GLY A 18 10.482 16.376 -20.702 1.00 72.13 O ATOM 0 H GLY A 18 9.978 16.756 -17.602 1.00 20.44 H new ATOM 0 HA2 GLY A 18 12.092 18.178 -19.110 1.00 34.44 H new ATOM 0 HA3 GLY A 18 12.306 16.784 -18.070 1.00 34.44 H new