USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=2 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 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -132:sc= 0.629 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N TRP A 3 -16.316 -3.986 6.598 1.00 73.13 N ATOM 23 CA TRP A 3 -14.939 -4.148 6.145 1.00 30.33 C ATOM 24 C TRP A 3 -14.826 -3.893 4.646 1.00 22.34 C ATOM 25 O TRP A 3 -13.782 -3.460 4.159 1.00 22.32 O ATOM 26 CB TRP A 3 -14.435 -5.555 6.476 1.00 64.51 C ATOM 27 CG TRP A 3 -14.604 -5.923 7.919 1.00 11.44 C ATOM 28 CD1 TRP A 3 -15.628 -6.643 8.466 1.00 64.44 C ATOM 29 CD2 TRP A 3 -13.725 -5.588 8.998 1.00 21.43 C ATOM 30 NE1 TRP A 3 -15.439 -6.775 9.820 1.00 60.51 N ATOM 31 CE2 TRP A 3 -14.277 -6.138 10.172 1.00 21.35 C ATOM 32 CE3 TRP A 3 -12.524 -4.877 9.088 1.00 23.13 C ATOM 33 CZ2 TRP A 3 -13.670 -5.997 11.417 1.00 30.03 C ATOM 34 CZ3 TRP A 3 -11.924 -4.740 10.323 1.00 63.14 C ATOM 35 CH2 TRP A 3 -12.496 -5.297 11.475 1.00 50.43 C ATOM 0 HA TRP A 3 -14.322 -3.416 6.666 1.00 30.33 H new ATOM 0 HB2 TRP A 3 -14.968 -6.278 5.859 1.00 64.51 H new ATOM 0 HB3 TRP A 3 -13.380 -5.627 6.211 1.00 64.51 H new ATOM 0 HD1 TRP A 3 -16.463 -7.049 7.915 1.00 64.44 H new ATOM 0 HE1 TRP A 3 -16.062 -7.267 10.460 1.00 60.51 H new ATOM 0 HE3 TRP A 3 -12.074 -4.443 8.207 1.00 23.13 H new ATOM 0 HZ2 TRP A 3 -14.110 -6.425 12.305 1.00 30.03 H new ATOM 0 HZ3 TRP A 3 -10.996 -4.193 10.403 1.00 63.14 H new ATOM 0 HH2 TRP A 3 -12.001 -5.171 12.426 1.00 50.43 H new ATOM 46 N ASP A 4 -15.906 -4.165 3.920 1.00 54.33 N ATOM 47 CA ASP A 4 -15.927 -3.964 2.478 1.00 65.10 C ATOM 48 C ASP A 4 -15.713 -2.495 2.130 1.00 63.34 C ATOM 49 O ASP A 4 -14.879 -2.160 1.288 1.00 74.31 O ATOM 50 CB ASP A 4 -17.253 -4.451 1.892 1.00 75.52 C ATOM 51 CG ASP A 4 -17.070 -5.596 0.916 1.00 13.31 C ATOM 52 OD1 ASP A 4 -17.585 -5.497 -0.218 1.00 75.50 O ATOM 53 OD2 ASP A 4 -16.411 -6.591 1.284 1.00 14.22 O ATOM 0 H ASP A 4 -16.778 -4.525 4.308 1.00 54.33 H new ATOM 0 HA ASP A 4 -15.112 -4.544 2.045 1.00 65.10 H new ATOM 0 HB2 ASP A 4 -17.909 -4.769 2.702 1.00 75.52 H new ATOM 0 HB3 ASP A 4 -17.749 -3.623 1.386 1.00 75.52 H new ATOM 59 N ASP A 5 -16.470 -1.620 2.784 1.00 44.03 N ATOM 60 CA ASP A 5 -16.362 -0.187 2.545 1.00 73.51 C ATOM 61 C ASP A 5 -15.149 0.395 3.263 1.00 14.15 C ATOM 62 O ASP A 5 -14.394 1.181 2.689 1.00 23.14 O ATOM 63 CB ASP A 5 -17.635 0.525 3.010 1.00 65.52 C ATOM 64 CG ASP A 5 -17.459 2.030 3.092 1.00 51.25 C ATOM 65 OD1 ASP A 5 -16.840 2.605 2.173 1.00 74.35 O ATOM 66 OD2 ASP A 5 -17.941 2.629 4.076 1.00 41.24 O ATOM 0 H ASP A 5 -17.165 -1.879 3.484 1.00 44.03 H new ATOM 0 HA ASP A 5 -16.236 -0.031 1.474 1.00 73.51 H new ATOM 0 HB2 ASP A 5 -18.449 0.294 2.323 1.00 65.52 H new ATOM 0 HB3 ASP A 5 -17.926 0.142 3.988 1.00 65.52 H new ATOM 72 N ILE A 6 -14.967 0.004 4.520 1.00 65.15 N ATOM 73 CA ILE A 6 -13.846 0.489 5.315 1.00 12.45 C ATOM 74 C ILE A 6 -12.515 0.089 4.685 1.00 34.53 C ATOM 75 O ILE A 6 -11.508 0.778 4.849 1.00 72.10 O ATOM 76 CB ILE A 6 -13.902 -0.053 6.754 1.00 51.24 C ATOM 77 CG1 ILE A 6 -15.251 0.279 7.395 1.00 72.53 C ATOM 78 CG2 ILE A 6 -12.761 0.522 7.581 1.00 54.00 C ATOM 79 CD1 ILE A 6 -15.486 -0.428 8.711 1.00 42.42 C ATOM 0 H ILE A 6 -15.581 -0.647 5.009 1.00 65.15 H new ATOM 0 HA ILE A 6 -13.923 1.576 5.342 1.00 12.45 H new ATOM 0 HB ILE A 6 -13.793 -1.137 6.723 1.00 51.24 H new ATOM 0 HG12 ILE A 6 -15.313 1.356 7.554 1.00 72.53 H new ATOM 0 HG13 ILE A 6 -16.049 0.013 6.702 1.00 72.53 H new ATOM 0 HG21 ILE A 6 -12.814 0.129 8.596 1.00 54.00 H new ATOM 0 HG22 ILE A 6 -11.808 0.240 7.132 1.00 54.00 H new ATOM 0 HG23 ILE A 6 -12.842 1.609 7.607 1.00 54.00 H new ATOM 0 HD11 ILE A 6 -16.461 -0.145 9.107 1.00 42.42 H new ATOM 0 HD12 ILE A 6 -15.457 -1.506 8.555 1.00 42.42 H new ATOM 0 HD13 ILE A 6 -14.710 -0.143 9.421 1.00 42.42 H new ATOM 91 N GLY A 7 -12.519 -1.026 3.962 1.00 20.01 N ATOM 92 CA GLY A 7 -11.307 -1.495 3.317 1.00 41.25 C ATOM 93 C GLY A 7 -11.048 -0.805 1.993 1.00 71.02 C ATOM 94 O GLY A 7 -9.901 -0.533 1.641 1.00 14.51 O ATOM 0 H GLY A 7 -13.340 -1.613 3.811 1.00 20.01 H new ATOM 0 HA2 GLY A 7 -10.459 -1.329 3.981 1.00 41.25 H new ATOM 0 HA3 GLY A 7 -11.379 -2.570 3.154 1.00 41.25 H new ATOM 98 N GLN A 8 -12.119 -0.520 1.258 1.00 12.33 N ATOM 99 CA GLN A 8 -12.002 0.142 -0.036 1.00 4.33 C ATOM 100 C GLN A 8 -11.728 1.633 0.138 1.00 35.45 C ATOM 101 O GLN A 8 -12.549 2.473 -0.232 1.00 51.44 O ATOM 102 CB GLN A 8 -13.277 -0.062 -0.856 1.00 52.23 C ATOM 103 CG GLN A 8 -13.063 0.059 -2.355 1.00 25.45 C ATOM 104 CD GLN A 8 -13.375 -1.227 -3.095 1.00 42.34 C ATOM 105 OE1 GLN A 8 -14.485 -1.418 -3.590 1.00 13.31 O ATOM 106 NE2 GLN A 8 -12.392 -2.116 -3.175 1.00 51.12 N ATOM 0 H GLN A 8 -13.076 -0.737 1.536 1.00 12.33 H new ATOM 0 HA GLN A 8 -11.162 -0.304 -0.568 1.00 4.33 H new ATOM 0 HB2 GLN A 8 -13.687 -1.047 -0.635 1.00 52.23 H new ATOM 0 HB3 GLN A 8 -14.021 0.671 -0.543 1.00 52.23 H new ATOM 0 HG2 GLN A 8 -13.692 0.860 -2.744 1.00 25.45 H new ATOM 0 HG3 GLN A 8 -12.029 0.343 -2.549 1.00 25.45 H new ATOM 0 HE21 GLN A 8 -11.487 -1.915 -2.749 1.00 51.12 H new ATOM 0 HE22 GLN A 8 -12.542 -3.000 -3.662 1.00 51.12 H new ATOM 115 N GLY A 9 -10.569 1.954 0.703 1.00 61.21 N ATOM 116 CA GLY A 9 -10.209 3.344 0.917 1.00 42.01 C ATOM 117 C GLY A 9 -8.934 3.496 1.723 1.00 74.12 C ATOM 118 O GLY A 9 -8.098 4.347 1.423 1.00 63.22 O ATOM 0 H GLY A 9 -9.873 1.277 1.016 1.00 61.21 H new ATOM 0 HA2 GLY A 9 -10.086 3.837 -0.047 1.00 42.01 H new ATOM 0 HA3 GLY A 9 -11.024 3.852 1.433 1.00 42.01 H new ATOM 122 N ILE A 10 -8.787 2.668 2.754 1.00 63.31 N ATOM 123 CA ILE A 10 -7.606 2.714 3.606 1.00 55.41 C ATOM 124 C ILE A 10 -6.350 2.338 2.828 1.00 62.03 C ATOM 125 O ILE A 10 -5.234 2.658 3.236 1.00 23.41 O ATOM 126 CB ILE A 10 -7.747 1.771 4.815 1.00 75.13 C ATOM 127 CG1 ILE A 10 -6.515 1.872 5.717 1.00 24.00 C ATOM 128 CG2 ILE A 10 -7.954 0.338 4.349 1.00 64.32 C ATOM 129 CD1 ILE A 10 -6.773 1.442 7.145 1.00 23.43 C ATOM 0 H ILE A 10 -9.471 1.959 3.018 1.00 63.31 H new ATOM 0 HA ILE A 10 -7.516 3.740 3.963 1.00 55.41 H new ATOM 0 HB ILE A 10 -8.621 2.074 5.392 1.00 75.13 H new ATOM 0 HG12 ILE A 10 -5.718 1.257 5.299 1.00 24.00 H new ATOM 0 HG13 ILE A 10 -6.157 2.902 5.715 1.00 24.00 H new ATOM 0 HG21 ILE A 10 -8.052 -0.316 5.216 1.00 64.32 H new ATOM 0 HG22 ILE A 10 -8.860 0.279 3.746 1.00 64.32 H new ATOM 0 HG23 ILE A 10 -7.099 0.023 3.751 1.00 64.32 H new ATOM 0 HD11 ILE A 10 -5.856 1.540 7.726 1.00 23.43 H new ATOM 0 HD12 ILE A 10 -7.548 2.073 7.581 1.00 23.43 H new ATOM 0 HD13 ILE A 10 -7.102 0.403 7.158 1.00 23.43 H new ATOM 141 N GLY A 11 -6.539 1.656 1.702 1.00 13.23 N ATOM 142 CA GLY A 11 -5.413 1.250 0.883 1.00 5.25 C ATOM 143 C GLY A 11 -5.085 2.263 -0.198 1.00 14.31 C ATOM 144 O GLY A 11 -4.467 1.924 -1.206 1.00 4.31 O ATOM 0 H GLY A 11 -7.452 1.378 1.343 1.00 13.23 H new ATOM 0 HA2 GLY A 11 -4.539 1.106 1.518 1.00 5.25 H new ATOM 0 HA3 GLY A 11 -5.633 0.288 0.420 1.00 5.25 H new ATOM 148 N ARG A 12 -5.504 3.506 0.013 1.00 43.14 N ATOM 149 CA ARG A 12 -5.253 4.569 -0.951 1.00 41.43 C ATOM 150 C ARG A 12 -5.209 5.930 -0.261 1.00 30.15 C ATOM 151 O ARG A 12 -4.360 6.767 -0.569 1.00 61.10 O ATOM 152 CB ARG A 12 -6.333 4.569 -2.034 1.00 35.25 C ATOM 153 CG ARG A 12 -6.636 3.188 -2.593 1.00 34.54 C ATOM 154 CD ARG A 12 -7.595 3.263 -3.771 1.00 11.03 C ATOM 155 NE ARG A 12 -8.987 3.116 -3.355 1.00 50.12 N ATOM 156 CZ ARG A 12 -10.016 3.194 -4.191 1.00 74.14 C ATOM 157 NH1 ARG A 12 -9.811 3.414 -5.482 1.00 23.31 N ATOM 158 NH2 ARG A 12 -11.255 3.052 -3.736 1.00 0.20 N ATOM 0 H ARG A 12 -6.019 3.801 0.843 1.00 43.14 H new ATOM 0 HA ARG A 12 -4.284 4.384 -1.414 1.00 41.43 H new ATOM 0 HB2 ARG A 12 -7.248 4.994 -1.622 1.00 35.25 H new ATOM 0 HB3 ARG A 12 -6.018 5.220 -2.849 1.00 35.25 H new ATOM 0 HG2 ARG A 12 -5.708 2.710 -2.907 1.00 34.54 H new ATOM 0 HG3 ARG A 12 -7.067 2.564 -1.810 1.00 34.54 H new ATOM 0 HD2 ARG A 12 -7.468 4.218 -4.281 1.00 11.03 H new ATOM 0 HD3 ARG A 12 -7.347 2.482 -4.490 1.00 11.03 H new ATOM 0 HE ARG A 12 -9.180 2.944 -2.368 1.00 50.12 H new ATOM 0 HH11 ARG A 12 -8.861 3.524 -5.836 1.00 23.31 H new ATOM 0 HH12 ARG A 12 -10.604 3.473 -6.121 1.00 23.31 H new ATOM 0 HH21 ARG A 12 -11.418 2.883 -2.743 1.00 0.20 H new ATOM 0 HH22 ARG A 12 -12.044 3.112 -4.379 1.00 0.20 H new ATOM 172 N VAL A 13 -6.130 6.142 0.674 1.00 64.31 N ATOM 173 CA VAL A 13 -6.197 7.402 1.407 1.00 12.41 C ATOM 174 C VAL A 13 -4.906 7.656 2.178 1.00 64.24 C ATOM 175 O VAL A 13 -4.330 8.742 2.102 1.00 52.21 O ATOM 176 CB VAL A 13 -7.382 7.415 2.392 1.00 64.02 C ATOM 177 CG1 VAL A 13 -7.414 8.722 3.169 1.00 21.32 C ATOM 178 CG2 VAL A 13 -8.691 7.193 1.651 1.00 14.45 C ATOM 0 H VAL A 13 -6.839 5.459 0.942 1.00 64.31 H new ATOM 0 HA VAL A 13 -6.339 8.192 0.670 1.00 12.41 H new ATOM 0 HB VAL A 13 -7.251 6.600 3.104 1.00 64.02 H new ATOM 0 HG11 VAL A 13 -8.257 8.714 3.860 1.00 21.32 H new ATOM 0 HG12 VAL A 13 -6.486 8.835 3.730 1.00 21.32 H new ATOM 0 HG13 VAL A 13 -7.522 9.555 2.475 1.00 21.32 H new ATOM 0 HG21 VAL A 13 -9.518 7.205 2.361 1.00 14.45 H new ATOM 0 HG22 VAL A 13 -8.832 7.986 0.916 1.00 14.45 H new ATOM 0 HG23 VAL A 13 -8.663 6.229 1.143 1.00 14.45 H new ATOM 188 N ALA A 14 -4.458 6.648 2.920 1.00 72.15 N ATOM 189 CA ALA A 14 -3.234 6.763 3.704 1.00 20.30 C ATOM 190 C ALA A 14 -2.071 7.231 2.837 1.00 44.05 C ATOM 191 O ALA A 14 -1.175 7.934 3.311 1.00 4.15 O ATOM 192 CB ALA A 14 -2.903 5.432 4.363 1.00 50.20 C ATOM 0 H ALA A 14 -4.924 5.744 2.995 1.00 72.15 H new ATOM 0 HA ALA A 14 -3.397 7.509 4.481 1.00 20.30 H new ATOM 0 HB1 ALA A 14 -1.987 5.532 4.945 1.00 50.20 H new ATOM 0 HB2 ALA A 14 -3.721 5.138 5.021 1.00 50.20 H new ATOM 0 HB3 ALA A 14 -2.764 4.671 3.595 1.00 50.20 H new ATOM 198 N TYR A 15 -2.086 6.836 1.570 1.00 21.52 N ATOM 199 CA TYR A 15 -1.029 7.213 0.638 1.00 51.01 C ATOM 200 C TYR A 15 -1.135 8.689 0.261 1.00 15.33 C ATOM 201 O TYR A 15 -0.129 9.346 -0.002 1.00 3.21 O ATOM 202 CB TYR A 15 -1.098 6.345 -0.621 1.00 64.12 C ATOM 203 CG TYR A 15 -0.168 6.806 -1.723 1.00 72.42 C ATOM 204 CD1 TYR A 15 1.195 6.942 -1.496 1.00 21.44 C ATOM 205 CD2 TYR A 15 -0.655 7.101 -2.990 1.00 32.53 C ATOM 206 CE1 TYR A 15 2.047 7.362 -2.499 1.00 24.03 C ATOM 207 CE2 TYR A 15 0.188 7.519 -3.999 1.00 45.13 C ATOM 208 CZ TYR A 15 1.539 7.649 -3.750 1.00 42.31 C ATOM 209 OH TYR A 15 2.384 8.066 -4.752 1.00 3.22 O ATOM 0 H TYR A 15 -2.819 6.254 1.163 1.00 21.52 H new ATOM 0 HA TYR A 15 -0.070 7.052 1.130 1.00 51.01 H new ATOM 0 HB2 TYR A 15 -0.854 5.316 -0.357 1.00 64.12 H new ATOM 0 HB3 TYR A 15 -2.121 6.344 -0.997 1.00 64.12 H new ATOM 0 HD1 TYR A 15 1.596 6.716 -0.519 1.00 21.44 H new ATOM 0 HD2 TYR A 15 -1.712 7.001 -3.189 1.00 32.53 H new ATOM 0 HE1 TYR A 15 3.104 7.465 -2.305 1.00 24.03 H new ATOM 0 HE2 TYR A 15 -0.207 7.743 -4.979 1.00 45.13 H new ATOM 0 HH TYR A 15 1.868 8.225 -5.570 1.00 3.22 H new ATOM 219 N TRP A 16 -2.360 9.198 0.239 1.00 1.13 N ATOM 220 CA TRP A 16 -2.599 10.596 -0.105 1.00 42.30 C ATOM 221 C TRP A 16 -2.228 11.514 1.054 1.00 41.11 C ATOM 222 O TRP A 16 -1.582 12.543 0.862 1.00 32.21 O ATOM 223 CB TRP A 16 -4.066 10.805 -0.489 1.00 74.24 C ATOM 224 CG TRP A 16 -4.342 10.550 -1.939 1.00 13.54 C ATOM 225 CD1 TRP A 16 -4.804 9.389 -2.493 1.00 52.42 C ATOM 226 CD2 TRP A 16 -4.174 11.472 -3.020 1.00 1.43 C ATOM 227 NE1 TRP A 16 -4.932 9.535 -3.853 1.00 24.21 N ATOM 228 CE2 TRP A 16 -4.553 10.806 -4.200 1.00 24.42 C ATOM 229 CE3 TRP A 16 -3.742 12.799 -3.104 1.00 32.23 C ATOM 230 CZ2 TRP A 16 -4.512 11.421 -5.449 1.00 3.52 C ATOM 231 CZ3 TRP A 16 -3.701 13.409 -4.344 1.00 53.01 C ATOM 232 CH2 TRP A 16 -4.085 12.720 -5.503 1.00 61.10 C ATOM 0 H TRP A 16 -3.203 8.666 0.455 1.00 1.13 H new ATOM 0 HA TRP A 16 -1.968 10.847 -0.958 1.00 42.30 H new ATOM 0 HB2 TRP A 16 -4.690 10.145 0.114 1.00 74.24 H new ATOM 0 HB3 TRP A 16 -4.356 11.827 -0.246 1.00 74.24 H new ATOM 0 HD1 TRP A 16 -5.035 8.489 -1.942 1.00 52.42 H new ATOM 0 HE1 TRP A 16 -5.256 8.815 -4.499 1.00 24.21 H new ATOM 0 HE3 TRP A 16 -3.446 13.338 -2.216 1.00 32.23 H new ATOM 0 HZ2 TRP A 16 -4.807 10.892 -6.343 1.00 3.52 H new ATOM 0 HZ3 TRP A 16 -3.368 14.433 -4.421 1.00 53.01 H new ATOM 0 HH2 TRP A 16 -4.043 13.224 -6.457 1.00 61.10 H new ATOM 243 N VAL A 17 -2.640 11.132 2.260 1.00 25.03 N ATOM 244 CA VAL A 17 -2.349 11.920 3.451 1.00 1.41 C ATOM 245 C VAL A 17 -0.857 11.913 3.764 1.00 72.23 C ATOM 246 O VAL A 17 -0.307 12.906 4.242 1.00 13.33 O ATOM 247 CB VAL A 17 -3.121 11.392 4.675 1.00 25.45 C ATOM 248 CG1 VAL A 17 -2.733 9.953 4.973 1.00 44.42 C ATOM 249 CG2 VAL A 17 -2.873 12.282 5.884 1.00 31.24 C ATOM 0 H VAL A 17 -3.176 10.282 2.437 1.00 25.03 H new ATOM 0 HA VAL A 17 -2.668 12.941 3.241 1.00 1.41 H new ATOM 0 HB VAL A 17 -4.187 11.414 4.448 1.00 25.45 H new ATOM 0 HG11 VAL A 17 -3.289 9.598 5.841 1.00 44.42 H new ATOM 0 HG12 VAL A 17 -2.967 9.327 4.112 1.00 44.42 H new ATOM 0 HG13 VAL A 17 -1.664 9.900 5.180 1.00 44.42 H new ATOM 0 HG21 VAL A 17 -3.426 11.895 6.740 1.00 31.24 H new ATOM 0 HG22 VAL A 17 -1.808 12.294 6.115 1.00 31.24 H new ATOM 0 HG23 VAL A 17 -3.208 13.296 5.664 1.00 31.24 H new ATOM 259 N GLY A 18 -0.205 10.786 3.490 1.00 34.52 N ATOM 260 CA GLY A 18 1.218 10.672 3.749 1.00 73.31 C ATOM 261 C GLY A 18 2.045 11.569 2.848 1.00 55.42 C ATOM 262 O GLY A 18 2.994 12.211 3.300 1.00 12.12 O ATOM 0 H GLY A 18 -0.637 9.951 3.094 1.00 34.52 H new ATOM 0 HA2 GLY A 18 1.416 10.926 4.790 1.00 73.31 H new ATOM 0 HA3 GLY A 18 1.528 9.636 3.609 1.00 73.31 H new ATOM 266 N LYS A 19 1.687 11.611 1.570 1.00 3.41 N ATOM 267 CA LYS A 19 2.402 12.434 0.601 1.00 53.35 C ATOM 268 C LYS A 19 2.095 13.913 0.813 1.00 64.41 C ATOM 269 O LYS A 19 2.946 14.774 0.586 1.00 43.32 O ATOM 270 CB LYS A 19 2.028 12.024 -0.824 1.00 11.01 C ATOM 271 CG LYS A 19 0.561 12.240 -1.153 1.00 4.51 C ATOM 272 CD LYS A 19 0.270 11.949 -2.617 1.00 73.41 C ATOM 273 CE LYS A 19 -0.120 13.215 -3.368 1.00 44.33 C ATOM 274 NZ LYS A 19 -0.445 12.934 -4.793 1.00 13.13 N ATOM 0 H LYS A 19 0.905 11.084 1.180 1.00 3.41 H new ATOM 0 HA LYS A 19 3.471 12.277 0.748 1.00 53.35 H new ATOM 0 HB2 LYS A 19 2.637 12.591 -1.528 1.00 11.01 H new ATOM 0 HB3 LYS A 19 2.273 10.971 -0.966 1.00 11.01 H new ATOM 0 HG2 LYS A 19 -0.053 11.596 -0.524 1.00 4.51 H new ATOM 0 HG3 LYS A 19 0.283 13.269 -0.923 1.00 4.51 H new ATOM 0 HD2 LYS A 19 1.149 11.504 -3.083 1.00 73.41 H new ATOM 0 HD3 LYS A 19 -0.535 11.218 -2.691 1.00 73.41 H new ATOM 0 HE2 LYS A 19 -0.981 13.675 -2.883 1.00 44.33 H new ATOM 0 HE3 LYS A 19 0.697 13.935 -3.317 1.00 44.33 H new ATOM 0 HZ1 LYS A 19 0.053 13.613 -5.403 1.00 13.13 H new ATOM 0 HZ2 LYS A 19 -0.145 11.968 -5.033 1.00 13.13 H new ATOM 0 HZ3 LYS A 19 -1.471 13.025 -4.940 1.00 13.13 H new ATOM 288 N ALA A 20 0.873 14.203 1.250 1.00 44.22 N ATOM 289 CA ALA A 20 0.457 15.578 1.495 1.00 13.54 C ATOM 290 C ALA A 20 1.139 16.146 2.735 1.00 12.25 C ATOM 291 O ALA A 20 1.302 17.361 2.863 1.00 53.15 O ATOM 292 CB ALA A 20 -1.057 15.650 1.643 1.00 21.44 C ATOM 0 H ALA A 20 0.155 13.504 1.441 1.00 44.22 H new ATOM 0 HA ALA A 20 0.758 16.182 0.639 1.00 13.54 H new ATOM 0 HB1 ALA A 20 -1.356 16.682 1.826 1.00 21.44 H new ATOM 0 HB2 ALA A 20 -1.529 15.292 0.728 1.00 21.44 H new ATOM 0 HB3 ALA A 20 -1.371 15.028 2.481 1.00 21.44 H new ATOM 298 N LEU A 21 1.535 15.261 3.644 1.00 44.21 N ATOM 299 CA LEU A 21 2.200 15.677 4.874 1.00 70.04 C ATOM 300 C LEU A 21 3.707 15.792 4.667 1.00 54.11 C ATOM 301 O LEU A 21 4.379 16.570 5.341 1.00 15.30 O ATOM 302 CB LEU A 21 1.902 14.682 5.997 1.00 53.53 C ATOM 303 CG LEU A 21 1.006 15.192 7.127 1.00 5.51 C ATOM 304 CD1 LEU A 21 -0.398 14.626 6.992 1.00 14.44 C ATOM 305 CD2 LEU A 21 1.600 14.834 8.482 1.00 22.25 C ATOM 0 H LEU A 21 1.407 14.253 3.553 1.00 44.21 H new ATOM 0 HA LEU A 21 1.815 16.658 5.153 1.00 70.04 H new ATOM 0 HB2 LEU A 21 1.434 13.800 5.559 1.00 53.53 H new ATOM 0 HB3 LEU A 21 2.849 14.359 6.429 1.00 53.53 H new ATOM 0 HG LEU A 21 0.946 16.278 7.055 1.00 5.51 H new ATOM 0 HD11 LEU A 21 -1.021 15.000 7.805 1.00 14.44 H new ATOM 0 HD12 LEU A 21 -0.824 14.934 6.037 1.00 14.44 H new ATOM 0 HD13 LEU A 21 -0.357 13.538 7.037 1.00 14.44 H new ATOM 0 HD21 LEU A 21 0.949 15.205 9.274 1.00 22.25 H new ATOM 0 HD22 LEU A 21 1.691 13.751 8.565 1.00 22.25 H new ATOM 0 HD23 LEU A 21 2.585 15.290 8.579 1.00 22.25 H new ATOM 317 N GLY A 22 4.231 15.010 3.728 1.00 34.14 N ATOM 318 CA GLY A 22 5.654 15.041 3.446 1.00 52.51 C ATOM 319 C GLY A 22 6.477 14.410 4.552 1.00 11.41 C ATOM 320 O GLY A 22 7.134 15.108 5.321 1.00 43.40 O ATOM 0 H GLY A 22 3.695 14.356 3.158 1.00 34.14 H new ATOM 0 HA2 GLY A 22 5.847 14.518 2.509 1.00 52.51 H new ATOM 0 HA3 GLY A 22 5.971 16.074 3.305 1.00 52.51 H new