USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 149 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 8 GLN : amide:sc= -0.0536 X(o=-0.054,f=-0.0037) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N TRP A 3 -19.427 5.861 6.576 1.00 52.21 N ATOM 23 CA TRP A 3 -19.203 4.571 5.932 1.00 43.21 C ATOM 24 C TRP A 3 -19.171 4.720 4.415 1.00 65.20 C ATOM 25 O TRP A 3 -18.559 3.911 3.717 1.00 63.11 O ATOM 26 CB TRP A 3 -20.295 3.581 6.338 1.00 2.41 C ATOM 27 CG TRP A 3 -20.254 3.213 7.790 1.00 1.21 C ATOM 28 CD1 TRP A 3 -21.104 3.641 8.769 1.00 61.31 C ATOM 29 CD2 TRP A 3 -19.312 2.342 8.427 1.00 33.43 C ATOM 30 NE1 TRP A 3 -20.748 3.091 9.976 1.00 41.22 N ATOM 31 CE2 TRP A 3 -19.653 2.287 9.792 1.00 53.42 C ATOM 32 CE3 TRP A 3 -18.217 1.600 7.977 1.00 22.35 C ATOM 33 CZ2 TRP A 3 -18.935 1.523 10.708 1.00 51.13 C ATOM 34 CZ3 TRP A 3 -17.507 0.842 8.886 1.00 30.52 C ATOM 35 CH2 TRP A 3 -17.868 0.808 10.239 1.00 53.44 C ATOM 0 HA TRP A 3 -18.236 4.189 6.261 1.00 43.21 H new ATOM 0 HB2 TRP A 3 -21.269 4.011 6.107 1.00 2.41 H new ATOM 0 HB3 TRP A 3 -20.196 2.676 5.738 1.00 2.41 H new ATOM 0 HD1 TRP A 3 -21.935 4.314 8.616 1.00 61.31 H new ATOM 0 HE1 TRP A 3 -21.221 3.254 10.865 1.00 41.22 H new ATOM 0 HE3 TRP A 3 -17.931 1.619 6.936 1.00 22.35 H new ATOM 0 HZ2 TRP A 3 -19.211 1.496 11.752 1.00 51.13 H new ATOM 0 HZ3 TRP A 3 -16.659 0.265 8.548 1.00 30.52 H new ATOM 0 HH2 TRP A 3 -17.292 0.205 10.925 1.00 53.44 H new ATOM 46 N ASP A 4 -19.835 5.753 3.912 1.00 1.12 N ATOM 47 CA ASP A 4 -19.880 6.007 2.476 1.00 34.44 C ATOM 48 C ASP A 4 -18.556 6.582 1.983 1.00 30.13 C ATOM 49 O ASP A 4 -18.043 6.177 0.939 1.00 21.43 O ATOM 50 CB ASP A 4 -21.024 6.969 2.142 1.00 43.51 C ATOM 51 CG ASP A 4 -20.948 7.486 0.719 1.00 62.12 C ATOM 52 OD1 ASP A 4 -20.143 8.406 0.465 1.00 64.42 O ATOM 53 OD2 ASP A 4 -21.692 6.969 -0.140 1.00 32.34 O ATOM 0 H ASP A 4 -20.350 6.429 4.476 1.00 1.12 H new ATOM 0 HA ASP A 4 -20.054 5.057 1.970 1.00 34.44 H new ATOM 0 HB2 ASP A 4 -21.977 6.461 2.291 1.00 43.51 H new ATOM 0 HB3 ASP A 4 -21.000 7.811 2.833 1.00 43.51 H new ATOM 59 N ASP A 5 -18.007 7.525 2.741 1.00 21.24 N ATOM 60 CA ASP A 5 -16.743 8.155 2.380 1.00 44.14 C ATOM 61 C ASP A 5 -15.564 7.259 2.748 1.00 30.03 C ATOM 62 O ASP A 5 -14.628 7.098 1.966 1.00 61.42 O ATOM 63 CB ASP A 5 -16.605 9.510 3.080 1.00 34.34 C ATOM 64 CG ASP A 5 -15.981 10.561 2.186 1.00 63.23 C ATOM 65 OD1 ASP A 5 -16.262 11.760 2.392 1.00 34.51 O ATOM 66 OD2 ASP A 5 -15.207 10.186 1.281 1.00 32.15 O ATOM 0 H ASP A 5 -18.418 7.870 3.609 1.00 21.24 H new ATOM 0 HA ASP A 5 -16.738 8.309 1.301 1.00 44.14 H new ATOM 0 HB2 ASP A 5 -17.589 9.850 3.404 1.00 34.34 H new ATOM 0 HB3 ASP A 5 -15.997 9.392 3.977 1.00 34.34 H new ATOM 72 N ILE A 6 -15.620 6.677 3.942 1.00 30.15 N ATOM 73 CA ILE A 6 -14.560 5.795 4.412 1.00 5.12 C ATOM 74 C ILE A 6 -14.628 4.437 3.724 1.00 22.12 C ATOM 75 O ILE A 6 -13.608 3.779 3.523 1.00 24.11 O ATOM 76 CB ILE A 6 -14.630 5.590 5.937 1.00 44.13 C ATOM 77 CG1 ILE A 6 -14.483 6.932 6.660 1.00 52.22 C ATOM 78 CG2 ILE A 6 -13.555 4.616 6.391 1.00 22.51 C ATOM 79 CD1 ILE A 6 -14.720 6.843 8.152 1.00 13.25 C ATOM 0 H ILE A 6 -16.389 6.801 4.601 1.00 30.15 H new ATOM 0 HA ILE A 6 -13.616 6.279 4.163 1.00 5.12 H new ATOM 0 HB ILE A 6 -15.603 5.167 6.188 1.00 44.13 H new ATOM 0 HG12 ILE A 6 -13.482 7.324 6.482 1.00 52.22 H new ATOM 0 HG13 ILE A 6 -15.186 7.646 6.230 1.00 52.22 H new ATOM 0 HG21 ILE A 6 -13.618 4.482 7.471 1.00 22.51 H new ATOM 0 HG22 ILE A 6 -13.702 3.656 5.897 1.00 22.51 H new ATOM 0 HG23 ILE A 6 -12.573 5.011 6.131 1.00 22.51 H new ATOM 0 HD11 ILE A 6 -14.599 7.830 8.599 1.00 13.25 H new ATOM 0 HD12 ILE A 6 -15.731 6.481 8.339 1.00 13.25 H new ATOM 0 HD13 ILE A 6 -14.000 6.154 8.594 1.00 13.25 H new ATOM 91 N GLY A 7 -15.840 4.022 3.363 1.00 45.44 N ATOM 92 CA GLY A 7 -16.017 2.743 2.700 1.00 62.41 C ATOM 93 C GLY A 7 -15.689 2.808 1.221 1.00 13.02 C ATOM 94 O GLY A 7 -15.014 1.924 0.691 1.00 62.33 O ATOM 0 H GLY A 7 -16.700 4.548 3.518 1.00 45.44 H new ATOM 0 HA2 GLY A 7 -15.381 1.998 3.178 1.00 62.41 H new ATOM 0 HA3 GLY A 7 -17.047 2.411 2.827 1.00 62.41 H new ATOM 98 N GLN A 8 -16.171 3.851 0.553 1.00 71.22 N ATOM 99 CA GLN A 8 -15.929 4.022 -0.873 1.00 25.54 C ATOM 100 C GLN A 8 -14.509 4.519 -1.126 1.00 42.33 C ATOM 101 O GLN A 8 -14.307 5.632 -1.614 1.00 41.21 O ATOM 102 CB GLN A 8 -16.938 5.003 -1.470 1.00 3.04 C ATOM 103 CG GLN A 8 -16.821 5.155 -2.978 1.00 3.01 C ATOM 104 CD GLN A 8 -16.626 6.595 -3.406 1.00 45.02 C ATOM 105 OE1 GLN A 8 -15.681 6.920 -4.124 1.00 43.54 O ATOM 106 NE2 GLN A 8 -17.525 7.471 -2.969 1.00 73.25 N ATOM 0 H GLN A 8 -16.731 4.590 0.977 1.00 71.22 H new ATOM 0 HA GLN A 8 -16.048 3.052 -1.355 1.00 25.54 H new ATOM 0 HB2 GLN A 8 -17.946 4.669 -1.224 1.00 3.04 H new ATOM 0 HB3 GLN A 8 -16.803 5.979 -1.003 1.00 3.04 H new ATOM 0 HG2 GLN A 8 -15.983 4.557 -3.336 1.00 3.01 H new ATOM 0 HG3 GLN A 8 -17.720 4.758 -3.450 1.00 3.01 H new ATOM 0 HE21 GLN A 8 -18.294 7.160 -2.375 1.00 73.25 H new ATOM 0 HE22 GLN A 8 -17.446 8.455 -3.227 1.00 73.25 H new ATOM 115 N GLY A 9 -13.526 3.688 -0.791 1.00 22.42 N ATOM 116 CA GLY A 9 -12.139 4.062 -0.989 1.00 52.01 C ATOM 117 C GLY A 9 -11.181 3.138 -0.265 1.00 60.13 C ATOM 118 O GLY A 9 -10.038 2.961 -0.689 1.00 11.21 O ATOM 0 H GLY A 9 -13.667 2.762 -0.386 1.00 22.42 H new ATOM 0 HA2 GLY A 9 -11.912 4.053 -2.055 1.00 52.01 H new ATOM 0 HA3 GLY A 9 -11.988 5.083 -0.640 1.00 52.01 H new ATOM 122 N ILE A 10 -11.644 2.550 0.833 1.00 14.02 N ATOM 123 CA ILE A 10 -10.819 1.640 1.618 1.00 24.41 C ATOM 124 C ILE A 10 -10.325 0.474 0.768 1.00 53.03 C ATOM 125 O ILE A 10 -9.352 -0.194 1.119 1.00 32.44 O ATOM 126 CB ILE A 10 -11.591 1.087 2.830 1.00 41.23 C ATOM 127 CG1 ILE A 10 -10.689 0.172 3.663 1.00 42.13 C ATOM 128 CG2 ILE A 10 -12.832 0.336 2.371 1.00 15.34 C ATOM 129 CD1 ILE A 10 -10.747 0.456 5.148 1.00 44.42 C ATOM 0 H ILE A 10 -12.586 2.688 1.199 1.00 14.02 H new ATOM 0 HA ILE A 10 -9.964 2.215 1.973 1.00 24.41 H new ATOM 0 HB ILE A 10 -11.905 1.924 3.453 1.00 41.23 H new ATOM 0 HG12 ILE A 10 -10.976 -0.865 3.488 1.00 42.13 H new ATOM 0 HG13 ILE A 10 -9.660 0.280 3.320 1.00 42.13 H new ATOM 0 HG21 ILE A 10 -13.367 -0.049 3.240 1.00 15.34 H new ATOM 0 HG22 ILE A 10 -13.482 1.012 1.815 1.00 15.34 H new ATOM 0 HG23 ILE A 10 -12.538 -0.494 1.729 1.00 15.34 H new ATOM 0 HD11 ILE A 10 -10.084 -0.229 5.676 1.00 44.42 H new ATOM 0 HD12 ILE A 10 -10.431 1.482 5.335 1.00 44.42 H new ATOM 0 HD13 ILE A 10 -11.768 0.320 5.505 1.00 44.42 H new ATOM 141 N GLY A 11 -11.000 0.237 -0.352 1.00 32.11 N ATOM 142 CA GLY A 11 -10.614 -0.846 -1.235 1.00 65.10 C ATOM 143 C GLY A 11 -9.144 -0.799 -1.603 1.00 43.44 C ATOM 144 O GLY A 11 -8.546 -1.823 -1.933 1.00 2.34 O ATOM 0 H GLY A 11 -11.808 0.776 -0.663 1.00 32.11 H new ATOM 0 HA2 GLY A 11 -10.835 -1.799 -0.754 1.00 65.10 H new ATOM 0 HA3 GLY A 11 -11.214 -0.801 -2.144 1.00 65.10 H new ATOM 148 N ARG A 12 -8.560 0.394 -1.546 1.00 32.14 N ATOM 149 CA ARG A 12 -7.152 0.569 -1.878 1.00 64.40 C ATOM 150 C ARG A 12 -6.608 1.862 -1.272 1.00 4.23 C ATOM 151 O ARG A 12 -5.483 1.901 -0.774 1.00 74.10 O ATOM 152 CB ARG A 12 -6.962 0.588 -3.397 1.00 42.32 C ATOM 153 CG ARG A 12 -7.675 1.740 -4.086 1.00 13.35 C ATOM 154 CD ARG A 12 -7.536 1.656 -5.598 1.00 44.30 C ATOM 155 NE ARG A 12 -8.653 0.941 -6.212 1.00 73.03 N ATOM 156 CZ ARG A 12 -8.752 0.714 -7.517 1.00 34.33 C ATOM 157 NH1 ARG A 12 -7.808 1.143 -8.341 1.00 22.10 N ATOM 158 NH2 ARG A 12 -9.798 0.058 -7.999 1.00 11.53 N ATOM 0 H ARG A 12 -9.040 1.252 -1.273 1.00 32.14 H new ATOM 0 HA ARG A 12 -6.599 -0.272 -1.459 1.00 64.40 H new ATOM 0 HB2 ARG A 12 -5.897 0.645 -3.621 1.00 42.32 H new ATOM 0 HB3 ARG A 12 -7.325 -0.353 -3.812 1.00 42.32 H new ATOM 0 HG2 ARG A 12 -8.731 1.730 -3.815 1.00 13.35 H new ATOM 0 HG3 ARG A 12 -7.265 2.686 -3.734 1.00 13.35 H new ATOM 0 HD2 ARG A 12 -7.478 2.662 -6.013 1.00 44.30 H new ATOM 0 HD3 ARG A 12 -6.602 1.153 -5.849 1.00 44.30 H new ATOM 0 HE ARG A 12 -9.397 0.597 -5.605 1.00 73.03 H new ATOM 0 HH11 ARG A 12 -7.002 1.649 -7.974 1.00 22.10 H new ATOM 0 HH12 ARG A 12 -7.887 0.967 -9.343 1.00 22.10 H new ATOM 0 HH21 ARG A 12 -10.528 -0.273 -7.368 1.00 11.53 H new ATOM 0 HH22 ARG A 12 -9.873 -0.116 -9.001 1.00 11.53 H new ATOM 172 N VAL A 13 -7.415 2.917 -1.321 1.00 34.25 N ATOM 173 CA VAL A 13 -7.016 4.209 -0.776 1.00 32.30 C ATOM 174 C VAL A 13 -6.498 4.069 0.651 1.00 71.14 C ATOM 175 O VAL A 13 -5.519 4.707 1.033 1.00 64.22 O ATOM 176 CB VAL A 13 -8.188 5.208 -0.790 1.00 63.31 C ATOM 177 CG1 VAL A 13 -7.717 6.589 -0.352 1.00 72.30 C ATOM 178 CG2 VAL A 13 -8.822 5.267 -2.172 1.00 55.53 C ATOM 0 H VAL A 13 -8.348 2.902 -1.732 1.00 34.25 H new ATOM 0 HA VAL A 13 -6.216 4.588 -1.412 1.00 32.30 H new ATOM 0 HB VAL A 13 -8.943 4.865 -0.083 1.00 63.31 H new ATOM 0 HG11 VAL A 13 -8.558 7.282 -0.368 1.00 72.30 H new ATOM 0 HG12 VAL A 13 -7.313 6.532 0.659 1.00 72.30 H new ATOM 0 HG13 VAL A 13 -6.943 6.942 -1.033 1.00 72.30 H new ATOM 0 HG21 VAL A 13 -9.648 5.978 -2.163 1.00 55.53 H new ATOM 0 HG22 VAL A 13 -8.077 5.586 -2.901 1.00 55.53 H new ATOM 0 HG23 VAL A 13 -9.196 4.280 -2.443 1.00 55.53 H new ATOM 188 N ALA A 14 -7.164 3.227 1.435 1.00 52.24 N ATOM 189 CA ALA A 14 -6.771 3.000 2.821 1.00 43.41 C ATOM 190 C ALA A 14 -5.296 2.625 2.917 1.00 3.24 C ATOM 191 O ALA A 14 -4.632 2.924 3.910 1.00 70.21 O ATOM 192 CB ALA A 14 -7.635 1.914 3.443 1.00 35.21 C ATOM 0 H ALA A 14 -7.978 2.691 1.134 1.00 52.24 H new ATOM 0 HA ALA A 14 -6.921 3.928 3.373 1.00 43.41 H new ATOM 0 HB1 ALA A 14 -7.331 1.755 4.478 1.00 35.21 H new ATOM 0 HB2 ALA A 14 -8.681 2.221 3.415 1.00 35.21 H new ATOM 0 HB3 ALA A 14 -7.514 0.987 2.883 1.00 35.21 H new ATOM 198 N TYR A 15 -4.789 1.964 1.881 1.00 24.51 N ATOM 199 CA TYR A 15 -3.392 1.544 1.851 1.00 64.41 C ATOM 200 C TYR A 15 -2.480 2.716 1.497 1.00 53.13 C ATOM 201 O TYR A 15 -1.335 2.780 1.945 1.00 25.13 O ATOM 202 CB TYR A 15 -3.200 0.414 0.843 1.00 11.53 C ATOM 203 CG TYR A 15 -1.750 0.078 0.577 1.00 4.24 C ATOM 204 CD1 TYR A 15 -0.865 -0.145 1.624 1.00 31.34 C ATOM 205 CD2 TYR A 15 -1.265 -0.013 -0.722 1.00 4.53 C ATOM 206 CE1 TYR A 15 0.461 -0.451 1.385 1.00 14.20 C ATOM 207 CE2 TYR A 15 0.060 -0.319 -0.970 1.00 74.01 C ATOM 208 CZ TYR A 15 0.918 -0.536 0.087 1.00 42.23 C ATOM 209 OH TYR A 15 2.239 -0.839 -0.156 1.00 14.20 O ATOM 0 H TYR A 15 -5.324 1.708 1.051 1.00 24.51 H new ATOM 0 HA TYR A 15 -3.125 1.185 2.845 1.00 64.41 H new ATOM 0 HB2 TYR A 15 -3.709 -0.478 1.208 1.00 11.53 H new ATOM 0 HB3 TYR A 15 -3.678 0.692 -0.096 1.00 11.53 H new ATOM 0 HD1 TYR A 15 -1.219 -0.078 2.642 1.00 31.34 H new ATOM 0 HD2 TYR A 15 -1.935 0.158 -1.552 1.00 4.53 H new ATOM 0 HE1 TYR A 15 1.136 -0.623 2.211 1.00 14.20 H new ATOM 0 HE2 TYR A 15 0.421 -0.388 -1.986 1.00 74.01 H new ATOM 0 HH TYR A 15 2.397 -0.861 -1.123 1.00 14.20 H new ATOM 219 N TRP A 16 -2.996 3.638 0.694 1.00 52.33 N ATOM 220 CA TRP A 16 -2.228 4.807 0.281 1.00 73.42 C ATOM 221 C TRP A 16 -2.187 5.852 1.391 1.00 74.34 C ATOM 222 O TRP A 16 -1.145 6.455 1.652 1.00 4.54 O ATOM 223 CB TRP A 16 -2.830 5.418 -0.986 1.00 2.35 C ATOM 224 CG TRP A 16 -2.550 4.615 -2.222 1.00 53.24 C ATOM 225 CD1 TRP A 16 -3.260 3.543 -2.681 1.00 64.21 C ATOM 226 CD2 TRP A 16 -1.484 4.823 -3.153 1.00 65.10 C ATOM 227 NE1 TRP A 16 -2.697 3.070 -3.843 1.00 34.54 N ATOM 228 CE2 TRP A 16 -1.608 3.839 -4.155 1.00 71.23 C ATOM 229 CE3 TRP A 16 -0.437 5.745 -3.241 1.00 51.10 C ATOM 230 CZ2 TRP A 16 -0.723 3.753 -5.225 1.00 0.45 C ATOM 231 CZ3 TRP A 16 0.440 5.658 -4.306 1.00 41.22 C ATOM 232 CH2 TRP A 16 0.293 4.668 -5.287 1.00 55.01 C ATOM 0 H TRP A 16 -3.942 3.600 0.316 1.00 52.33 H new ATOM 0 HA TRP A 16 -1.208 4.484 0.072 1.00 73.42 H new ATOM 0 HB2 TRP A 16 -3.908 5.512 -0.859 1.00 2.35 H new ATOM 0 HB3 TRP A 16 -2.435 6.425 -1.118 1.00 2.35 H new ATOM 0 HD1 TRP A 16 -4.135 3.128 -2.202 1.00 64.21 H new ATOM 0 HE1 TRP A 16 -3.036 2.275 -4.385 1.00 34.54 H new ATOM 0 HE3 TRP A 16 -0.315 6.512 -2.490 1.00 51.10 H new ATOM 0 HZ2 TRP A 16 -0.834 2.990 -5.981 1.00 0.45 H new ATOM 0 HZ3 TRP A 16 1.253 6.365 -4.383 1.00 41.22 H new ATOM 0 HH2 TRP A 16 0.994 4.626 -6.107 1.00 55.01 H new ATOM 243 N VAL A 17 -3.325 6.062 2.044 1.00 62.12 N ATOM 244 CA VAL A 17 -3.417 7.033 3.127 1.00 33.54 C ATOM 245 C VAL A 17 -2.602 6.587 4.336 1.00 54.10 C ATOM 246 O VAL A 17 -2.026 7.409 5.047 1.00 45.11 O ATOM 247 CB VAL A 17 -4.879 7.253 3.561 1.00 42.32 C ATOM 248 CG1 VAL A 17 -5.485 5.955 4.073 1.00 0.02 C ATOM 249 CG2 VAL A 17 -4.963 8.344 4.618 1.00 42.54 C ATOM 0 H VAL A 17 -4.197 5.572 1.842 1.00 62.12 H new ATOM 0 HA VAL A 17 -3.013 7.971 2.746 1.00 33.54 H new ATOM 0 HB VAL A 17 -5.453 7.576 2.692 1.00 42.32 H new ATOM 0 HG11 VAL A 17 -6.518 6.130 4.375 1.00 0.02 H new ATOM 0 HG12 VAL A 17 -5.460 5.205 3.282 1.00 0.02 H new ATOM 0 HG13 VAL A 17 -4.912 5.599 4.929 1.00 0.02 H new ATOM 0 HG21 VAL A 17 -6.003 8.486 4.913 1.00 42.54 H new ATOM 0 HG22 VAL A 17 -4.376 8.053 5.489 1.00 42.54 H new ATOM 0 HG23 VAL A 17 -4.571 9.276 4.211 1.00 42.54 H new ATOM 259 N GLY A 18 -2.557 5.278 4.564 1.00 11.34 N ATOM 260 CA GLY A 18 -1.809 4.745 5.687 1.00 1.45 C ATOM 261 C GLY A 18 -0.312 4.898 5.510 1.00 54.23 C ATOM 262 O GLY A 18 0.399 5.243 6.455 1.00 64.14 O ATOM 0 H GLY A 18 -3.026 4.577 3.990 1.00 11.34 H new ATOM 0 HA2 GLY A 18 -2.118 5.254 6.600 1.00 1.45 H new ATOM 0 HA3 GLY A 18 -2.051 3.690 5.813 1.00 1.45 H new ATOM 266 N LYS A 19 0.170 4.641 4.300 1.00 61.21 N ATOM 267 CA LYS A 19 1.593 4.753 4.002 1.00 3.11 C ATOM 268 C LYS A 19 2.024 6.214 3.941 1.00 33.31 C ATOM 269 O LYS A 19 3.151 6.555 4.299 1.00 24.33 O ATOM 270 CB LYS A 19 1.913 4.059 2.676 1.00 43.35 C ATOM 271 CG LYS A 19 1.212 4.682 1.480 1.00 43.45 C ATOM 272 CD LYS A 19 1.672 4.051 0.176 1.00 73.21 C ATOM 273 CE LYS A 19 3.098 4.452 -0.166 1.00 55.31 C ATOM 274 NZ LYS A 19 3.228 4.885 -1.585 1.00 73.32 N ATOM 0 H LYS A 19 -0.405 4.353 3.508 1.00 61.21 H new ATOM 0 HA LYS A 19 2.146 4.264 4.804 1.00 3.11 H new ATOM 0 HB2 LYS A 19 2.990 4.087 2.511 1.00 43.35 H new ATOM 0 HB3 LYS A 19 1.629 3.009 2.747 1.00 43.35 H new ATOM 0 HG2 LYS A 19 0.134 4.560 1.584 1.00 43.45 H new ATOM 0 HG3 LYS A 19 1.411 5.753 1.457 1.00 43.45 H new ATOM 0 HD2 LYS A 19 1.607 2.966 0.253 1.00 73.21 H new ATOM 0 HD3 LYS A 19 1.005 4.354 -0.631 1.00 73.21 H new ATOM 0 HE2 LYS A 19 3.415 5.262 0.491 1.00 55.31 H new ATOM 0 HE3 LYS A 19 3.766 3.611 0.020 1.00 55.31 H new ATOM 0 HZ1 LYS A 19 4.215 5.150 -1.778 1.00 73.32 H new ATOM 0 HZ2 LYS A 19 2.950 4.104 -2.213 1.00 73.32 H new ATOM 0 HZ3 LYS A 19 2.610 5.704 -1.756 1.00 73.32 H new ATOM 288 N ALA A 20 1.118 7.076 3.489 1.00 20.13 N ATOM 289 CA ALA A 20 1.403 8.502 3.385 1.00 31.13 C ATOM 290 C ALA A 20 1.465 9.149 4.763 1.00 62.42 C ATOM 291 O ALA A 20 2.157 10.151 4.958 1.00 54.14 O ATOM 292 CB ALA A 20 0.354 9.188 2.521 1.00 45.32 C ATOM 0 H ALA A 20 0.180 6.811 3.189 1.00 20.13 H new ATOM 0 HA ALA A 20 2.378 8.621 2.913 1.00 31.13 H new ATOM 0 HB1 ALA A 20 0.579 10.252 2.452 1.00 45.32 H new ATOM 0 HB2 ALA A 20 0.362 8.750 1.523 1.00 45.32 H new ATOM 0 HB3 ALA A 20 -0.631 9.054 2.969 1.00 45.32 H new ATOM 298 N LEU A 21 0.738 8.576 5.715 1.00 62.24 N ATOM 299 CA LEU A 21 0.710 9.101 7.076 1.00 14.25 C ATOM 300 C LEU A 21 2.018 8.804 7.801 1.00 61.13 C ATOM 301 O LEU A 21 2.423 9.541 8.700 1.00 4.53 O ATOM 302 CB LEU A 21 -0.463 8.497 7.851 1.00 71.53 C ATOM 303 CG LEU A 21 -1.237 9.458 8.753 1.00 73.31 C ATOM 304 CD1 LEU A 21 -2.498 9.947 8.055 1.00 11.31 C ATOM 305 CD2 LEU A 21 -1.583 8.790 10.075 1.00 50.03 C ATOM 0 H LEU A 21 0.160 7.748 5.570 1.00 62.24 H new ATOM 0 HA LEU A 21 0.584 10.182 7.020 1.00 14.25 H new ATOM 0 HB2 LEU A 21 -1.160 8.062 7.135 1.00 71.53 H new ATOM 0 HB3 LEU A 21 -0.085 7.680 8.465 1.00 71.53 H new ATOM 0 HG LEU A 21 -0.603 10.320 8.960 1.00 73.31 H new ATOM 0 HD11 LEU A 21 -3.036 10.630 8.712 1.00 11.31 H new ATOM 0 HD12 LEU A 21 -2.227 10.466 7.136 1.00 11.31 H new ATOM 0 HD13 LEU A 21 -3.135 9.096 7.816 1.00 11.31 H new ATOM 0 HD21 LEU A 21 -2.134 9.490 10.703 1.00 50.03 H new ATOM 0 HD22 LEU A 21 -2.198 7.909 9.888 1.00 50.03 H new ATOM 0 HD23 LEU A 21 -0.666 8.491 10.583 1.00 50.03 H new ATOM 317 N GLY A 22 2.679 7.721 7.402 1.00 33.55 N ATOM 318 CA GLY A 22 3.936 7.348 8.022 1.00 1.31 C ATOM 319 C GLY A 22 3.828 6.069 8.828 1.00 71.12 C ATOM 320 O GLY A 22 4.507 5.905 9.841 1.00 14.25 O ATOM 0 H GLY A 22 2.365 7.095 6.660 1.00 33.55 H new ATOM 0 HA2 GLY A 22 4.696 7.224 7.250 1.00 1.31 H new ATOM 0 HA3 GLY A 22 4.271 8.156 8.672 1.00 1.31 H new