USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=1 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= -0.21 X(o=-0.21,f=-0.024) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 0.537 3.358 -4.807 1.00 25.32 N ATOM 36 CA LEU A 3 1.297 4.338 -5.575 1.00 54.22 C ATOM 37 C LEU A 3 0.787 4.418 -7.011 1.00 11.34 C ATOM 38 O LEU A 3 1.535 4.759 -7.927 1.00 53.22 O ATOM 39 CB LEU A 3 2.784 3.980 -5.569 1.00 73.42 C ATOM 40 CG LEU A 3 3.159 2.663 -6.250 1.00 22.33 C ATOM 41 CD1 LEU A 3 4.202 2.899 -7.331 1.00 50.01 C ATOM 42 CD2 LEU A 3 3.669 1.659 -5.225 1.00 55.32 C ATOM 0 HA LEU A 3 1.163 5.313 -5.106 1.00 54.22 H new ATOM 0 HB2 LEU A 3 3.334 4.786 -6.054 1.00 73.42 H new ATOM 0 HB3 LEU A 3 3.124 3.941 -4.534 1.00 73.42 H new ATOM 0 HG LEU A 3 2.265 2.252 -6.719 1.00 22.33 H new ATOM 0 HD11 LEU A 3 4.456 1.951 -7.804 1.00 50.01 H new ATOM 0 HD12 LEU A 3 3.802 3.583 -8.080 1.00 50.01 H new ATOM 0 HD13 LEU A 3 5.097 3.333 -6.885 1.00 50.01 H new ATOM 0 HD21 LEU A 3 3.931 0.728 -5.727 1.00 55.32 H new ATOM 0 HD22 LEU A 3 4.550 2.063 -4.727 1.00 55.32 H new ATOM 0 HD23 LEU A 3 2.891 1.466 -4.486 1.00 55.32 H new ATOM 54 N ARG A 4 -0.491 4.104 -7.198 1.00 22.13 N ATOM 55 CA ARG A 4 -1.101 4.141 -8.521 1.00 42.23 C ATOM 56 C ARG A 4 -1.335 5.580 -8.972 1.00 1.23 C ATOM 57 O ARG A 4 -0.832 6.005 -10.012 1.00 2.12 O ATOM 58 CB ARG A 4 -2.425 3.375 -8.518 1.00 22.22 C ATOM 59 CG ARG A 4 -2.265 1.882 -8.753 1.00 21.31 C ATOM 60 CD ARG A 4 -1.652 1.190 -7.545 1.00 15.11 C ATOM 61 NE ARG A 4 -1.755 -0.264 -7.636 1.00 51.13 N ATOM 62 CZ ARG A 4 -1.479 -1.085 -6.629 1.00 52.21 C ATOM 63 NH1 ARG A 4 -1.086 -0.597 -5.461 1.00 34.15 N ATOM 64 NH2 ARG A 4 -1.596 -2.397 -6.790 1.00 15.22 N ATOM 0 H ARG A 4 -1.124 3.821 -6.450 1.00 22.13 H new ATOM 0 HA ARG A 4 -0.416 3.665 -9.222 1.00 42.23 H new ATOM 0 HB2 ARG A 4 -2.924 3.532 -7.562 1.00 22.22 H new ATOM 0 HB3 ARG A 4 -3.076 3.788 -9.289 1.00 22.22 H new ATOM 0 HG2 ARG A 4 -3.237 1.441 -8.972 1.00 21.31 H new ATOM 0 HG3 ARG A 4 -1.636 1.716 -9.627 1.00 21.31 H new ATOM 0 HD2 ARG A 4 -0.603 1.474 -7.458 1.00 15.11 H new ATOM 0 HD3 ARG A 4 -2.151 1.533 -6.639 1.00 15.11 H new ATOM 0 HE ARG A 4 -2.055 -0.671 -8.522 1.00 51.13 H new ATOM 0 HH11 ARG A 4 -0.995 0.411 -5.334 1.00 34.15 H new ATOM 0 HH12 ARG A 4 -0.875 -1.229 -4.689 1.00 34.15 H new ATOM 0 HH21 ARG A 4 -1.898 -2.776 -7.688 1.00 15.22 H new ATOM 0 HH22 ARG A 4 -1.384 -3.027 -6.016 1.00 15.22 H new ATOM 78 N ARG A 5 -2.102 6.325 -8.182 1.00 21.41 N ATOM 79 CA ARG A 5 -2.404 7.715 -8.500 1.00 71.11 C ATOM 80 C ARG A 5 -1.189 8.605 -8.256 1.00 70.00 C ATOM 81 O ARG A 5 -0.980 9.595 -8.959 1.00 23.32 O ATOM 82 CB ARG A 5 -3.586 8.207 -7.663 1.00 33.41 C ATOM 83 CG ARG A 5 -3.366 8.080 -6.164 1.00 43.54 C ATOM 84 CD ARG A 5 -2.890 9.392 -5.559 1.00 62.30 C ATOM 85 NE ARG A 5 -4.003 10.218 -5.099 1.00 44.24 N ATOM 86 CZ ARG A 5 -4.756 9.918 -4.048 1.00 20.55 C ATOM 87 NH1 ARG A 5 -4.517 8.816 -3.350 1.00 24.22 N ATOM 88 NH2 ARG A 5 -5.751 10.720 -3.691 1.00 61.03 N ATOM 0 H ARG A 5 -2.525 5.989 -7.317 1.00 21.41 H new ATOM 0 HA ARG A 5 -2.667 7.771 -9.556 1.00 71.11 H new ATOM 0 HB2 ARG A 5 -3.782 9.251 -7.906 1.00 33.41 H new ATOM 0 HB3 ARG A 5 -4.476 7.643 -7.940 1.00 33.41 H new ATOM 0 HG2 ARG A 5 -4.295 7.772 -5.683 1.00 43.54 H new ATOM 0 HG3 ARG A 5 -2.631 7.299 -5.968 1.00 43.54 H new ATOM 0 HD2 ARG A 5 -2.223 9.184 -4.723 1.00 62.30 H new ATOM 0 HD3 ARG A 5 -2.311 9.944 -6.300 1.00 62.30 H new ATOM 0 HE ARG A 5 -4.213 11.073 -5.614 1.00 44.24 H new ATOM 0 HH11 ARG A 5 -3.753 8.197 -3.620 1.00 24.22 H new ATOM 0 HH12 ARG A 5 -5.097 8.588 -2.543 1.00 24.22 H new ATOM 0 HH21 ARG A 5 -5.938 11.569 -4.225 1.00 61.03 H new ATOM 0 HH22 ARG A 5 -6.329 10.488 -2.883 1.00 61.03 H new ATOM 102 N LEU A 6 -0.391 8.247 -7.256 1.00 14.02 N ATOM 103 CA LEU A 6 0.803 9.013 -6.918 1.00 42.20 C ATOM 104 C LEU A 6 1.829 8.948 -8.045 1.00 54.34 C ATOM 105 O LEU A 6 2.155 9.963 -8.660 1.00 51.11 O ATOM 106 CB LEU A 6 1.420 8.487 -5.621 1.00 4.41 C ATOM 107 CG LEU A 6 2.615 9.273 -5.079 1.00 51.41 C ATOM 108 CD1 LEU A 6 2.274 10.751 -4.966 1.00 4.21 C ATOM 109 CD2 LEU A 6 3.050 8.720 -3.730 1.00 61.42 C ATOM 0 H LEU A 6 -0.549 7.431 -6.665 1.00 14.02 H new ATOM 0 HA LEU A 6 0.510 10.053 -6.778 1.00 42.20 H new ATOM 0 HB2 LEU A 6 0.645 8.469 -4.855 1.00 4.41 H new ATOM 0 HB3 LEU A 6 1.732 7.455 -5.783 1.00 4.41 H new ATOM 0 HG LEU A 6 3.444 9.164 -5.778 1.00 51.41 H new ATOM 0 HD11 LEU A 6 3.136 11.295 -4.579 1.00 4.21 H new ATOM 0 HD12 LEU A 6 2.012 11.140 -5.950 1.00 4.21 H new ATOM 0 HD13 LEU A 6 1.430 10.879 -4.288 1.00 4.21 H new ATOM 0 HD21 LEU A 6 3.901 9.291 -3.360 1.00 61.42 H new ATOM 0 HD22 LEU A 6 2.225 8.798 -3.022 1.00 61.42 H new ATOM 0 HD23 LEU A 6 3.336 7.674 -3.841 1.00 61.42 H new ATOM 121 N ALA A 7 2.331 7.747 -8.312 1.00 44.45 N ATOM 122 CA ALA A 7 3.316 7.549 -9.369 1.00 2.34 C ATOM 123 C ALA A 7 2.799 8.069 -10.706 1.00 22.22 C ATOM 124 O ALA A 7 3.580 8.430 -11.586 1.00 65.22 O ATOM 125 CB ALA A 7 3.683 6.077 -9.479 1.00 22.24 C ATOM 0 H ALA A 7 2.072 6.897 -7.811 1.00 44.45 H new ATOM 0 HA ALA A 7 4.210 8.117 -9.110 1.00 2.34 H new ATOM 0 HB1 ALA A 7 4.419 5.944 -10.272 1.00 22.24 H new ATOM 0 HB2 ALA A 7 4.103 5.735 -8.533 1.00 22.24 H new ATOM 0 HB3 ALA A 7 2.791 5.496 -9.711 1.00 22.24 H new ATOM 131 N ARG A 8 1.479 8.103 -10.851 1.00 53.34 N ATOM 132 CA ARG A 8 0.858 8.577 -12.083 1.00 32.14 C ATOM 133 C ARG A 8 1.158 10.056 -12.309 1.00 34.15 C ATOM 134 O ARG A 8 1.803 10.427 -13.289 1.00 50.21 O ATOM 135 CB ARG A 8 -0.655 8.354 -12.035 1.00 22.33 C ATOM 136 CG ARG A 8 -1.388 8.885 -13.256 1.00 2.03 C ATOM 137 CD ARG A 8 -1.042 8.088 -14.504 1.00 5.33 C ATOM 138 NE ARG A 8 -1.474 8.766 -15.723 1.00 61.21 N ATOM 139 CZ ARG A 8 -1.035 8.448 -16.936 1.00 23.13 C ATOM 140 NH1 ARG A 8 -0.156 7.467 -17.090 1.00 45.50 N ATOM 141 NH2 ARG A 8 -1.475 9.111 -17.997 1.00 73.13 N ATOM 0 H ARG A 8 0.819 7.808 -10.132 1.00 53.34 H new ATOM 0 HA ARG A 8 1.276 8.008 -12.913 1.00 32.14 H new ATOM 0 HB2 ARG A 8 -0.853 7.287 -11.938 1.00 22.33 H new ATOM 0 HB3 ARG A 8 -1.056 8.835 -11.143 1.00 22.33 H new ATOM 0 HG2 ARG A 8 -2.463 8.843 -13.083 1.00 2.03 H new ATOM 0 HG3 ARG A 8 -1.130 9.933 -13.409 1.00 2.03 H new ATOM 0 HD2 ARG A 8 0.035 7.924 -14.543 1.00 5.33 H new ATOM 0 HD3 ARG A 8 -1.512 7.106 -14.449 1.00 5.33 H new ATOM 0 HE ARG A 8 -2.150 9.525 -15.639 1.00 61.21 H new ATOM 0 HH11 ARG A 8 0.184 6.955 -16.276 1.00 45.50 H new ATOM 0 HH12 ARG A 8 0.180 7.225 -18.022 1.00 45.50 H new ATOM 0 HH21 ARG A 8 -2.151 9.866 -17.882 1.00 73.13 H new ATOM 0 HH22 ARG A 8 -1.137 8.866 -18.928 1.00 73.13 H new ATOM 155 N LYS A 9 0.684 10.896 -11.395 1.00 3.52 N ATOM 156 CA LYS A 9 0.901 12.335 -11.492 1.00 44.04 C ATOM 157 C LYS A 9 2.390 12.656 -11.584 1.00 32.31 C ATOM 158 O LYS A 9 2.797 13.549 -12.327 1.00 40.11 O ATOM 159 CB LYS A 9 0.289 13.047 -10.284 1.00 53.24 C ATOM 160 CG LYS A 9 0.734 12.474 -8.950 1.00 44.31 C ATOM 161 CD LYS A 9 0.147 13.252 -7.785 1.00 13.51 C ATOM 162 CE LYS A 9 0.973 14.489 -7.467 1.00 51.44 C ATOM 163 NZ LYS A 9 2.070 14.192 -6.506 1.00 22.23 N ATOM 0 H LYS A 9 0.147 10.605 -10.578 1.00 3.52 H new ATOM 0 HA LYS A 9 0.414 12.690 -12.400 1.00 44.04 H new ATOM 0 HB2 LYS A 9 0.555 14.103 -10.323 1.00 53.24 H new ATOM 0 HB3 LYS A 9 -0.797 12.989 -10.351 1.00 53.24 H new ATOM 0 HG2 LYS A 9 0.429 11.430 -8.882 1.00 44.31 H new ATOM 0 HG3 LYS A 9 1.822 12.493 -8.890 1.00 44.31 H new ATOM 0 HD2 LYS A 9 -0.875 13.547 -8.022 1.00 13.51 H new ATOM 0 HD3 LYS A 9 0.098 12.610 -6.905 1.00 13.51 H new ATOM 0 HE2 LYS A 9 1.396 14.890 -8.388 1.00 51.44 H new ATOM 0 HE3 LYS A 9 0.325 15.261 -7.051 1.00 51.44 H new ATOM 0 HZ1 LYS A 9 2.609 15.061 -6.315 1.00 22.23 H new ATOM 0 HZ2 LYS A 9 1.666 13.834 -5.617 1.00 22.23 H new ATOM 0 HZ3 LYS A 9 2.703 13.474 -6.913 1.00 22.23 H new ATOM 177 N ILE A 10 3.196 11.921 -10.826 1.00 24.04 N ATOM 178 CA ILE A 10 4.639 12.126 -10.824 1.00 4.30 C ATOM 179 C ILE A 10 5.236 11.850 -12.200 1.00 34.30 C ATOM 180 O ILE A 10 5.827 12.733 -12.820 1.00 60.23 O ATOM 181 CB ILE A 10 5.335 11.227 -9.785 1.00 71.53 C ATOM 182 CG1 ILE A 10 4.785 11.507 -8.385 1.00 53.14 C ATOM 183 CG2 ILE A 10 6.841 11.442 -9.822 1.00 35.24 C ATOM 184 CD1 ILE A 10 5.060 10.398 -7.395 1.00 34.34 C ATOM 0 H ILE A 10 2.874 11.178 -10.205 1.00 24.04 H new ATOM 0 HA ILE A 10 4.808 13.170 -10.560 1.00 4.30 H new ATOM 0 HB ILE A 10 5.130 10.185 -10.033 1.00 71.53 H new ATOM 0 HG12 ILE A 10 5.221 12.433 -8.011 1.00 53.14 H new ATOM 0 HG13 ILE A 10 3.709 11.665 -8.451 1.00 53.14 H new ATOM 0 HG21 ILE A 10 7.319 10.800 -9.082 1.00 35.24 H new ATOM 0 HG22 ILE A 10 7.219 11.196 -10.814 1.00 35.24 H new ATOM 0 HG23 ILE A 10 7.065 12.484 -9.596 1.00 35.24 H new ATOM 0 HD11 ILE A 10 4.642 10.665 -6.424 1.00 34.34 H new ATOM 0 HD12 ILE A 10 4.601 9.474 -7.747 1.00 34.34 H new ATOM 0 HD13 ILE A 10 6.136 10.254 -7.299 1.00 34.34 H new ATOM 196 N ALA A 11 5.074 10.618 -12.672 1.00 61.10 N ATOM 197 CA ALA A 11 5.593 10.226 -13.977 1.00 32.34 C ATOM 198 C ALA A 11 5.091 11.162 -15.071 1.00 25.02 C ATOM 199 O ALA A 11 5.875 11.675 -15.870 1.00 63.33 O ATOM 200 CB ALA A 11 5.203 8.789 -14.289 1.00 73.43 C ATOM 0 H ALA A 11 4.588 9.875 -12.171 1.00 61.10 H new ATOM 0 HA ALA A 11 6.680 10.297 -13.945 1.00 32.34 H new ATOM 0 HB1 ALA A 11 5.597 8.509 -15.266 1.00 73.43 H new ATOM 0 HB2 ALA A 11 5.616 8.127 -13.528 1.00 73.43 H new ATOM 0 HB3 ALA A 11 4.117 8.700 -14.297 1.00 73.43 H new ATOM 206 N HIS A 12 3.781 11.381 -15.102 1.00 34.44 N ATOM 207 CA HIS A 12 3.175 12.256 -16.099 1.00 33.22 C ATOM 208 C HIS A 12 3.816 13.640 -16.068 1.00 72.11 C ATOM 209 O HIS A 12 4.322 14.123 -17.081 1.00 33.23 O ATOM 210 CB HIS A 12 1.669 12.373 -15.858 1.00 64.43 C ATOM 211 CG HIS A 12 0.859 12.359 -17.118 1.00 12.13 C ATOM 212 ND1 HIS A 12 -0.247 13.160 -17.310 1.00 2.52 N ATOM 213 CD2 HIS A 12 0.999 11.636 -18.253 1.00 44.13 C ATOM 214 CE1 HIS A 12 -0.752 12.930 -18.508 1.00 72.23 C ATOM 215 NE2 HIS A 12 -0.014 12.009 -19.102 1.00 0.14 N ATOM 0 H HIS A 12 3.118 10.965 -14.448 1.00 34.44 H new ATOM 0 HA HIS A 12 3.345 11.818 -17.083 1.00 33.22 H new ATOM 0 HB2 HIS A 12 1.346 11.551 -15.219 1.00 64.43 H new ATOM 0 HB3 HIS A 12 1.467 13.297 -15.316 1.00 64.43 H new ATOM 0 HD2 HIS A 12 1.765 10.902 -18.454 1.00 44.13 H new ATOM 0 HE1 HIS A 12 -1.621 13.413 -18.931 1.00 72.23 H new ATOM 0 HE2 HIS A 12 -0.171 11.636 -20.038 1.00 0.14 H new ATOM 223 N ALA A 13 3.790 14.273 -14.900 1.00 14.11 N ATOM 224 CA ALA A 13 4.369 15.601 -14.737 1.00 61.44 C ATOM 225 C ALA A 13 5.803 15.641 -15.256 1.00 15.21 C ATOM 226 O ALA A 13 6.213 16.606 -15.902 1.00 33.32 O ATOM 227 CB ALA A 13 4.322 16.022 -13.276 1.00 62.40 C ATOM 0 H ALA A 13 3.374 13.887 -14.052 1.00 14.11 H new ATOM 0 HA ALA A 13 3.778 16.303 -15.324 1.00 61.44 H new ATOM 0 HB1 ALA A 13 4.758 17.015 -13.169 1.00 62.40 H new ATOM 0 HB2 ALA A 13 3.287 16.041 -12.936 1.00 62.40 H new ATOM 0 HB3 ALA A 13 4.888 15.311 -12.674 1.00 62.40 H new ATOM 233 N VAL A 14 6.561 14.588 -14.968 1.00 41.13 N ATOM 234 CA VAL A 14 7.949 14.503 -15.406 1.00 42.41 C ATOM 235 C VAL A 14 8.038 14.273 -16.911 1.00 10.15 C ATOM 236 O VAL A 14 8.993 14.700 -17.560 1.00 71.42 O ATOM 237 CB VAL A 14 8.699 13.371 -14.679 1.00 52.13 C ATOM 238 CG1 VAL A 14 10.122 13.251 -15.203 1.00 31.42 C ATOM 239 CG2 VAL A 14 8.693 13.608 -13.177 1.00 30.44 C ATOM 0 H VAL A 14 6.237 13.782 -14.433 1.00 41.13 H new ATOM 0 HA VAL A 14 8.417 15.456 -15.159 1.00 42.41 H new ATOM 0 HB VAL A 14 8.184 12.431 -14.877 1.00 52.13 H new ATOM 0 HG11 VAL A 14 10.636 12.446 -14.678 1.00 31.42 H new ATOM 0 HG12 VAL A 14 10.099 13.031 -16.270 1.00 31.42 H new ATOM 0 HG13 VAL A 14 10.651 14.189 -15.037 1.00 31.42 H new ATOM 0 HG21 VAL A 14 9.227 12.799 -12.679 1.00 30.44 H new ATOM 0 HG22 VAL A 14 9.183 14.556 -12.956 1.00 30.44 H new ATOM 0 HG23 VAL A 14 7.664 13.639 -12.818 1.00 30.44 H new ATOM 249 N LYS A 15 7.036 13.596 -17.460 1.00 34.42 N ATOM 250 CA LYS A 15 6.998 13.309 -18.889 1.00 33.11 C ATOM 251 C LYS A 15 6.499 14.518 -19.673 1.00 52.14 C ATOM 252 O LYS A 15 6.646 14.583 -20.894 1.00 43.40 O ATOM 253 CB LYS A 15 6.097 12.102 -19.164 1.00 45.32 C ATOM 254 CG LYS A 15 6.644 10.797 -18.613 1.00 23.04 C ATOM 255 CD LYS A 15 5.538 9.782 -18.383 1.00 34.51 C ATOM 256 CE LYS A 15 5.081 9.149 -19.689 1.00 3.31 C ATOM 257 NZ LYS A 15 5.996 8.059 -20.127 1.00 22.14 N ATOM 0 H LYS A 15 6.238 13.235 -16.937 1.00 34.42 H new ATOM 0 HA LYS A 15 8.012 13.079 -19.215 1.00 33.11 H new ATOM 0 HB2 LYS A 15 5.114 12.286 -18.730 1.00 45.32 H new ATOM 0 HB3 LYS A 15 5.956 12.002 -20.240 1.00 45.32 H new ATOM 0 HG2 LYS A 15 7.377 10.387 -19.308 1.00 23.04 H new ATOM 0 HG3 LYS A 15 7.165 10.987 -17.675 1.00 23.04 H new ATOM 0 HD2 LYS A 15 5.891 9.005 -17.705 1.00 34.51 H new ATOM 0 HD3 LYS A 15 4.692 10.268 -17.898 1.00 34.51 H new ATOM 0 HE2 LYS A 15 4.074 8.750 -19.567 1.00 3.31 H new ATOM 0 HE3 LYS A 15 5.029 9.913 -20.464 1.00 3.31 H new ATOM 0 HZ1 LYS A 15 5.650 7.653 -21.020 1.00 22.14 H new ATOM 0 HZ2 LYS A 15 6.952 8.444 -20.269 1.00 22.14 H new ATOM 0 HZ3 LYS A 15 6.026 7.317 -19.399 1.00 22.14 H new ATOM 271 N LYS A 16 5.909 15.475 -18.965 1.00 31.11 N ATOM 272 CA LYS A 16 5.391 16.684 -19.594 1.00 15.03 C ATOM 273 C LYS A 16 6.356 17.850 -19.408 1.00 52.43 C ATOM 274 O LYS A 16 6.685 18.554 -20.364 1.00 23.14 O ATOM 275 CB LYS A 16 4.023 17.042 -19.008 1.00 12.13 C ATOM 276 CG LYS A 16 3.406 18.288 -19.620 1.00 3.14 C ATOM 277 CD LYS A 16 2.075 18.628 -18.970 1.00 45.30 C ATOM 278 CE LYS A 16 2.270 19.309 -17.624 1.00 22.02 C ATOM 279 NZ LYS A 16 1.023 19.973 -17.153 1.00 23.05 N ATOM 0 H LYS A 16 5.778 15.437 -17.954 1.00 31.11 H new ATOM 0 HA LYS A 16 5.283 16.491 -20.661 1.00 15.03 H new ATOM 0 HB2 LYS A 16 3.344 16.202 -19.153 1.00 12.13 H new ATOM 0 HB3 LYS A 16 4.125 17.188 -17.933 1.00 12.13 H new ATOM 0 HG2 LYS A 16 4.092 19.128 -19.507 1.00 3.14 H new ATOM 0 HG3 LYS A 16 3.261 18.136 -20.690 1.00 3.14 H new ATOM 0 HD2 LYS A 16 1.503 19.280 -19.630 1.00 45.30 H new ATOM 0 HD3 LYS A 16 1.491 17.718 -18.837 1.00 45.30 H new ATOM 0 HE2 LYS A 16 2.590 18.572 -16.887 1.00 22.02 H new ATOM 0 HE3 LYS A 16 3.067 20.048 -17.703 1.00 22.02 H new ATOM 0 HZ1 LYS A 16 1.197 20.425 -16.233 1.00 23.05 H new ATOM 0 HZ2 LYS A 16 0.731 20.694 -17.844 1.00 23.05 H new ATOM 0 HZ3 LYS A 16 0.269 19.264 -17.053 1.00 23.05 H new ATOM 293 N TYR A 17 6.807 18.049 -18.175 1.00 34.13 N ATOM 294 CA TYR A 17 7.734 19.131 -17.865 1.00 33.35 C ATOM 295 C TYR A 17 9.034 18.975 -18.647 1.00 22.22 C ATOM 296 O TYR A 17 9.483 19.902 -19.319 1.00 54.41 O ATOM 297 CB TYR A 17 8.029 19.163 -16.364 1.00 52.10 C ATOM 298 CG TYR A 17 7.143 20.115 -15.593 1.00 52.30 C ATOM 299 CD1 TYR A 17 5.871 19.734 -15.183 1.00 50.14 C ATOM 300 CD2 TYR A 17 7.577 21.396 -15.275 1.00 52.20 C ATOM 301 CE1 TYR A 17 5.058 20.601 -14.479 1.00 75.23 C ATOM 302 CE2 TYR A 17 6.771 22.269 -14.570 1.00 51.01 C ATOM 303 CZ TYR A 17 5.512 21.867 -14.175 1.00 22.13 C ATOM 304 OH TYR A 17 4.706 22.734 -13.474 1.00 32.14 O ATOM 0 H TYR A 17 6.546 17.475 -17.373 1.00 34.13 H new ATOM 0 HA TYR A 17 7.266 20.071 -18.157 1.00 33.35 H new ATOM 0 HB2 TYR A 17 7.910 18.159 -15.957 1.00 52.10 H new ATOM 0 HB3 TYR A 17 9.071 19.446 -16.213 1.00 52.10 H new ATOM 0 HD1 TYR A 17 5.512 18.743 -15.419 1.00 50.14 H new ATOM 0 HD2 TYR A 17 8.561 21.715 -15.584 1.00 52.20 H new ATOM 0 HE1 TYR A 17 4.072 20.289 -14.168 1.00 75.23 H new ATOM 0 HE2 TYR A 17 7.125 23.261 -14.329 1.00 51.01 H new ATOM 0 HH TYR A 17 5.176 23.583 -13.342 1.00 32.14 H new ATOM 314 N GLY A 18 9.635 17.792 -18.554 1.00 2.43 N ATOM 315 CA GLY A 18 10.878 17.534 -19.257 1.00 50.53 C ATOM 316 C GLY A 18 12.091 17.657 -18.356 1.00 53.42 C ATOM 317 O GLY A 18 12.707 16.655 -17.994 1.00 44.44 O ATOM 0 H GLY A 18 9.283 17.008 -18.004 1.00 2.43 H new ATOM 0 HA2 GLY A 18 10.848 16.532 -19.686 1.00 50.53 H new ATOM 0 HA3 GLY A 18 10.974 18.233 -20.087 1.00 50.53 H new