USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 253 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 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 18:sc= 0.536 USER MOD Single : A 23 THR OG1 : rot -94:sc= 1.24 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0436 USER MOD Single : A 33 SER OG : rot 25:sc= 1.1 USER MOD Single : A 34 THR OG1 : rot 67:sc= 0.522 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 5 0.099 -17.085 10.270 1.00 63.24 N ATOM 2 CA GLY A 5 1.048 -16.341 9.463 1.00 42.41 C ATOM 3 C GLY A 5 1.559 -15.099 10.166 1.00 63.33 C ATOM 4 O GLY A 5 0.828 -14.122 10.323 1.00 24.55 O ATOM 0 HA2 GLY A 5 1.891 -16.985 9.212 1.00 42.41 H new ATOM 0 HA3 GLY A 5 0.575 -16.054 8.524 1.00 42.41 H new ATOM 8 N ALA A 6 2.817 -15.137 10.591 1.00 63.11 N ATOM 9 CA ALA A 6 3.424 -14.006 11.281 1.00 64.03 C ATOM 10 C ALA A 6 4.066 -13.038 10.291 1.00 65.42 C ATOM 11 O ALA A 6 4.724 -13.456 9.340 1.00 73.42 O ATOM 12 CB ALA A 6 4.456 -14.494 12.288 1.00 63.12 C ATOM 0 H ALA A 6 3.436 -15.939 10.470 1.00 63.11 H new ATOM 0 HA ALA A 6 2.636 -13.472 11.813 1.00 64.03 H new ATOM 0 HB1 ALA A 6 4.901 -13.639 12.796 1.00 63.12 H new ATOM 0 HB2 ALA A 6 3.972 -15.140 13.021 1.00 63.12 H new ATOM 0 HB3 ALA A 6 5.234 -15.054 11.769 1.00 63.12 H new ATOM 18 N MET A 7 3.868 -11.745 10.523 1.00 3.22 N ATOM 19 CA MET A 7 4.428 -10.719 9.651 1.00 62.40 C ATOM 20 C MET A 7 5.054 -9.594 10.468 1.00 41.05 C ATOM 21 O MET A 7 4.923 -9.554 11.690 1.00 25.33 O ATOM 22 CB MET A 7 3.345 -10.154 8.731 1.00 34.34 C ATOM 23 CG MET A 7 2.609 -11.219 7.933 1.00 50.20 C ATOM 24 SD MET A 7 1.317 -10.530 6.881 1.00 22.15 S ATOM 25 CE MET A 7 1.242 -11.763 5.585 1.00 15.00 C ATOM 0 H MET A 7 3.325 -11.383 11.307 1.00 3.22 H new ATOM 0 HA MET A 7 5.207 -11.180 9.043 1.00 62.40 H new ATOM 0 HB2 MET A 7 2.624 -9.598 9.331 1.00 34.34 H new ATOM 0 HB3 MET A 7 3.800 -9.444 8.041 1.00 34.34 H new ATOM 0 HG2 MET A 7 3.323 -11.763 7.315 1.00 50.20 H new ATOM 0 HG3 MET A 7 2.167 -11.941 8.619 1.00 50.20 H new ATOM 0 HE1 MET A 7 0.485 -11.477 4.854 1.00 15.00 H new ATOM 0 HE2 MET A 7 2.212 -11.834 5.094 1.00 15.00 H new ATOM 0 HE3 MET A 7 0.983 -12.730 6.017 1.00 15.00 H new ATOM 35 N GLY A 8 5.737 -8.681 9.784 1.00 64.12 N ATOM 36 CA GLY A 8 6.375 -7.568 10.464 1.00 75.44 C ATOM 37 C GLY A 8 7.282 -6.771 9.546 1.00 24.15 C ATOM 38 O GLY A 8 6.883 -6.392 8.446 1.00 41.30 O ATOM 0 H GLY A 8 5.860 -8.692 8.772 1.00 64.12 H new ATOM 0 HA2 GLY A 8 5.609 -6.910 10.874 1.00 75.44 H new ATOM 0 HA3 GLY A 8 6.956 -7.945 11.306 1.00 75.44 H new ATOM 42 N SER A 9 8.504 -6.516 10.002 1.00 60.23 N ATOM 43 CA SER A 9 9.468 -5.754 9.217 1.00 1.30 C ATOM 44 C SER A 9 8.974 -4.331 8.981 1.00 3.44 C ATOM 45 O SER A 9 8.076 -4.099 8.171 1.00 2.24 O ATOM 46 CB SER A 9 9.726 -6.445 7.876 1.00 52.40 C ATOM 47 OG SER A 9 11.030 -6.162 7.399 1.00 74.34 O ATOM 0 H SER A 9 8.850 -6.826 10.910 1.00 60.23 H new ATOM 0 HA SER A 9 10.400 -5.707 9.780 1.00 1.30 H new ATOM 0 HB2 SER A 9 9.602 -7.522 7.989 1.00 52.40 H new ATOM 0 HB3 SER A 9 8.988 -6.114 7.145 1.00 52.40 H new ATOM 0 HG SER A 9 11.171 -6.616 6.542 1.00 74.34 H new ATOM 53 N VAL A 10 9.566 -3.379 9.698 1.00 55.35 N ATOM 54 CA VAL A 10 9.187 -1.977 9.566 1.00 2.23 C ATOM 55 C VAL A 10 9.212 -1.534 8.108 1.00 71.34 C ATOM 56 O VAL A 10 9.912 -2.121 7.282 1.00 13.02 O ATOM 57 CB VAL A 10 10.121 -1.065 10.384 1.00 71.32 C ATOM 58 CG1 VAL A 10 10.130 -1.484 11.846 1.00 2.41 C ATOM 59 CG2 VAL A 10 11.528 -1.088 9.806 1.00 52.44 C ATOM 0 H VAL A 10 10.309 -3.554 10.375 1.00 55.35 H new ATOM 0 HA VAL A 10 8.172 -1.886 9.952 1.00 2.23 H new ATOM 0 HB VAL A 10 9.745 -0.043 10.326 1.00 71.32 H new ATOM 0 HG11 VAL A 10 10.795 -0.829 12.408 1.00 2.41 H new ATOM 0 HG12 VAL A 10 9.121 -1.411 12.252 1.00 2.41 H new ATOM 0 HG13 VAL A 10 10.480 -2.513 11.927 1.00 2.41 H new ATOM 0 HG21 VAL A 10 12.174 -0.438 10.396 1.00 52.44 H new ATOM 0 HG22 VAL A 10 11.916 -2.106 9.832 1.00 52.44 H new ATOM 0 HG23 VAL A 10 11.504 -0.736 8.775 1.00 52.44 H new ATOM 69 N ASP A 11 8.444 -0.496 7.798 1.00 55.50 N ATOM 70 CA ASP A 11 8.378 0.027 6.438 1.00 2.21 C ATOM 71 C ASP A 11 8.762 1.504 6.405 1.00 75.21 C ATOM 72 O ASP A 11 8.685 2.198 7.418 1.00 40.13 O ATOM 73 CB ASP A 11 6.973 -0.160 5.864 1.00 64.21 C ATOM 74 CG ASP A 11 6.955 -1.092 4.669 1.00 73.25 C ATOM 75 OD1 ASP A 11 7.295 -0.637 3.556 1.00 72.52 O ATOM 76 OD2 ASP A 11 6.603 -2.277 4.846 1.00 54.41 O ATOM 0 H ASP A 11 7.858 0.000 8.470 1.00 55.50 H new ATOM 0 HA ASP A 11 9.089 -0.529 5.826 1.00 2.21 H new ATOM 0 HB2 ASP A 11 6.317 -0.555 6.639 1.00 64.21 H new ATOM 0 HB3 ASP A 11 6.572 0.810 5.571 1.00 64.21 H new ATOM 81 N SER A 12 9.176 1.975 5.233 1.00 1.12 N ATOM 82 CA SER A 12 9.577 3.368 5.069 1.00 0.24 C ATOM 83 C SER A 12 8.788 4.031 3.944 1.00 52.11 C ATOM 84 O SER A 12 7.995 4.942 4.180 1.00 70.23 O ATOM 85 CB SER A 12 11.076 3.458 4.779 1.00 73.04 C ATOM 86 OG SER A 12 11.804 2.521 5.553 1.00 31.24 O ATOM 0 H SER A 12 9.243 1.414 4.384 1.00 1.12 H new ATOM 0 HA SER A 12 9.362 3.895 5.999 1.00 0.24 H new ATOM 0 HB2 SER A 12 11.256 3.276 3.719 1.00 73.04 H new ATOM 0 HB3 SER A 12 11.431 4.466 4.994 1.00 73.04 H new ATOM 0 HG SER A 12 12.759 2.598 5.347 1.00 31.24 H new ATOM 92 N ALA A 13 9.013 3.567 2.719 1.00 33.44 N ATOM 93 CA ALA A 13 8.323 4.112 1.556 1.00 4.34 C ATOM 94 C ALA A 13 8.594 3.272 0.313 1.00 51.14 C ATOM 95 O ALA A 13 9.650 3.391 -0.309 1.00 21.41 O ATOM 96 CB ALA A 13 8.743 5.556 1.323 1.00 23.54 C ATOM 0 H ALA A 13 9.668 2.815 2.506 1.00 33.44 H new ATOM 0 HA ALA A 13 7.251 4.084 1.753 1.00 4.34 H new ATOM 0 HB1 ALA A 13 8.220 5.951 0.452 1.00 23.54 H new ATOM 0 HB2 ALA A 13 8.491 6.154 2.199 1.00 23.54 H new ATOM 0 HB3 ALA A 13 9.819 5.599 1.151 1.00 23.54 H new ATOM 102 N ASP A 14 7.636 2.425 -0.044 1.00 22.22 N ATOM 103 CA ASP A 14 7.771 1.565 -1.214 1.00 20.02 C ATOM 104 C ASP A 14 7.399 2.319 -2.488 1.00 63.50 C ATOM 105 O ASP A 14 8.231 2.509 -3.373 1.00 44.33 O ATOM 106 CB ASP A 14 6.891 0.323 -1.065 1.00 71.04 C ATOM 107 CG ASP A 14 7.663 -0.873 -0.544 1.00 74.33 C ATOM 108 OD1 ASP A 14 8.819 -1.067 -0.974 1.00 65.15 O ATOM 109 OD2 ASP A 14 7.110 -1.616 0.293 1.00 63.44 O ATOM 0 H ASP A 14 6.756 2.315 0.460 1.00 22.22 H new ATOM 0 HA ASP A 14 8.813 1.254 -1.288 1.00 20.02 H new ATOM 0 HB2 ASP A 14 6.067 0.544 -0.386 1.00 71.04 H new ATOM 0 HB3 ASP A 14 6.451 0.075 -2.031 1.00 71.04 H new ATOM 114 N ALA A 15 6.142 2.743 -2.572 1.00 0.31 N ATOM 115 CA ALA A 15 5.660 3.476 -3.736 1.00 24.42 C ATOM 116 C ALA A 15 4.434 4.313 -3.388 1.00 4.31 C ATOM 117 O ALA A 15 3.333 4.052 -3.871 1.00 43.24 O ATOM 118 CB ALA A 15 5.339 2.513 -4.870 1.00 42.13 C ATOM 0 H ALA A 15 5.440 2.591 -1.848 1.00 0.31 H new ATOM 0 HA ALA A 15 6.450 4.153 -4.061 1.00 24.42 H new ATOM 0 HB1 ALA A 15 4.980 3.074 -5.733 1.00 42.13 H new ATOM 0 HB2 ALA A 15 6.238 1.961 -5.144 1.00 42.13 H new ATOM 0 HB3 ALA A 15 4.569 1.813 -4.546 1.00 42.13 H new ATOM 124 N GLY A 16 4.633 5.323 -2.546 1.00 11.01 N ATOM 125 CA GLY A 16 3.535 6.183 -2.147 1.00 32.14 C ATOM 126 C GLY A 16 2.807 6.783 -3.334 1.00 52.10 C ATOM 127 O GLY A 16 3.323 7.681 -3.999 1.00 32.31 O ATOM 0 H GLY A 16 5.535 5.560 -2.133 1.00 11.01 H new ATOM 0 HA2 GLY A 16 2.830 5.611 -1.544 1.00 32.14 H new ATOM 0 HA3 GLY A 16 3.917 6.985 -1.516 1.00 32.14 H new ATOM 131 N GLY A 17 1.604 6.284 -3.603 1.00 71.32 N ATOM 132 CA GLY A 17 0.825 6.786 -4.719 1.00 55.31 C ATOM 133 C GLY A 17 0.141 5.678 -5.495 1.00 43.43 C ATOM 134 O GLY A 17 0.423 4.499 -5.286 1.00 13.03 O ATOM 0 H GLY A 17 1.155 5.541 -3.067 1.00 71.32 H new ATOM 0 HA2 GLY A 17 0.073 7.483 -4.349 1.00 55.31 H new ATOM 0 HA3 GLY A 17 1.476 7.346 -5.390 1.00 55.31 H new ATOM 138 N GLY A 18 -0.763 6.058 -6.394 1.00 71.14 N ATOM 139 CA GLY A 18 -1.476 5.075 -7.189 1.00 23.23 C ATOM 140 C GLY A 18 -2.001 5.650 -8.489 1.00 45.40 C ATOM 141 O GLY A 18 -1.743 6.810 -8.810 1.00 55.15 O ATOM 0 H GLY A 18 -1.014 7.028 -6.585 1.00 71.14 H new ATOM 0 HA2 GLY A 18 -0.812 4.238 -7.407 1.00 23.23 H new ATOM 0 HA3 GLY A 18 -2.309 4.678 -6.609 1.00 23.23 H new ATOM 145 N SER A 19 -2.737 4.837 -9.240 1.00 1.54 N ATOM 146 CA SER A 19 -3.295 5.272 -10.516 1.00 24.43 C ATOM 147 C SER A 19 -4.542 4.465 -10.865 1.00 10.44 C ATOM 148 O SER A 19 -5.477 4.981 -11.478 1.00 42.50 O ATOM 149 CB SER A 19 -2.253 5.128 -11.626 1.00 61.41 C ATOM 150 OG SER A 19 -1.342 6.213 -11.615 1.00 53.00 O ATOM 0 H SER A 19 -2.961 3.874 -8.988 1.00 1.54 H new ATOM 0 HA SER A 19 -3.576 6.321 -10.425 1.00 24.43 H new ATOM 0 HB2 SER A 19 -1.710 4.192 -11.499 1.00 61.41 H new ATOM 0 HB3 SER A 19 -2.752 5.078 -12.594 1.00 61.41 H new ATOM 0 HG SER A 19 -1.389 6.671 -10.750 1.00 53.00 H new ATOM 156 N GLY A 20 -4.550 3.196 -10.470 1.00 44.25 N ATOM 157 CA GLY A 20 -5.686 2.338 -10.751 1.00 43.53 C ATOM 158 C GLY A 20 -5.875 1.265 -9.698 1.00 22.50 C ATOM 159 O GLY A 20 -6.682 1.421 -8.780 1.00 75.20 O ATOM 0 H GLY A 20 -3.790 2.746 -9.960 1.00 44.25 H new ATOM 0 HA2 GLY A 20 -6.589 2.945 -10.813 1.00 43.53 H new ATOM 0 HA3 GLY A 20 -5.550 1.867 -11.725 1.00 43.53 H new ATOM 163 N TRP A 21 -5.133 0.172 -9.829 1.00 72.44 N ATOM 164 CA TRP A 21 -5.224 -0.933 -8.882 1.00 23.32 C ATOM 165 C TRP A 21 -4.813 -0.487 -7.483 1.00 2.33 C ATOM 166 O TRP A 21 -5.239 -1.068 -6.484 1.00 3.33 O ATOM 167 CB TRP A 21 -4.344 -2.098 -9.338 1.00 32.24 C ATOM 168 CG TRP A 21 -3.140 -1.663 -10.116 1.00 64.43 C ATOM 169 CD1 TRP A 21 -2.300 -0.629 -9.815 1.00 55.32 C ATOM 170 CD2 TRP A 21 -2.641 -2.249 -11.323 1.00 32.52 C ATOM 171 NE1 TRP A 21 -1.310 -0.537 -10.764 1.00 51.25 N ATOM 172 CE2 TRP A 21 -1.496 -1.520 -11.698 1.00 74.03 C ATOM 173 CE3 TRP A 21 -3.049 -3.321 -12.122 1.00 13.21 C ATOM 174 CZ2 TRP A 21 -0.759 -1.829 -12.839 1.00 43.30 C ATOM 175 CZ3 TRP A 21 -2.317 -3.626 -13.253 1.00 51.30 C ATOM 176 CH2 TRP A 21 -1.181 -2.882 -13.603 1.00 35.02 C ATOM 0 H TRP A 21 -4.461 0.027 -10.582 1.00 72.44 H new ATOM 0 HA TRP A 21 -6.262 -1.263 -8.848 1.00 23.32 H new ATOM 0 HB2 TRP A 21 -4.019 -2.662 -8.464 1.00 32.24 H new ATOM 0 HB3 TRP A 21 -4.939 -2.775 -9.951 1.00 32.24 H new ATOM 0 HD1 TRP A 21 -2.399 0.020 -8.958 1.00 55.32 H new ATOM 0 HE1 TRP A 21 -0.558 0.152 -10.771 1.00 51.25 H new ATOM 0 HE3 TRP A 21 -3.922 -3.901 -11.860 1.00 13.21 H new ATOM 0 HZ2 TRP A 21 0.116 -1.257 -13.111 1.00 43.30 H new ATOM 0 HZ3 TRP A 21 -2.625 -4.451 -13.878 1.00 51.30 H new ATOM 0 HH2 TRP A 21 -0.629 -3.146 -14.493 1.00 35.02 H new ATOM 187 N LEU A 22 -3.982 0.548 -7.417 1.00 41.34 N ATOM 188 CA LEU A 22 -3.513 1.073 -6.140 1.00 65.51 C ATOM 189 C LEU A 22 -4.654 1.728 -5.369 1.00 43.11 C ATOM 190 O LEU A 22 -4.446 2.303 -4.299 1.00 53.34 O ATOM 191 CB LEU A 22 -2.386 2.084 -6.364 1.00 74.31 C ATOM 192 CG LEU A 22 -1.059 1.509 -6.862 1.00 1.34 C ATOM 193 CD1 LEU A 22 -1.006 0.008 -6.629 1.00 55.21 C ATOM 194 CD2 LEU A 22 -0.858 1.832 -8.335 1.00 61.32 C ATOM 0 H LEU A 22 -3.619 1.040 -8.234 1.00 41.34 H new ATOM 0 HA LEU A 22 -3.132 0.239 -5.550 1.00 65.51 H new ATOM 0 HB2 LEU A 22 -2.730 2.828 -7.083 1.00 74.31 H new ATOM 0 HB3 LEU A 22 -2.203 2.608 -5.426 1.00 74.31 H new ATOM 0 HG LEU A 22 -0.249 1.970 -6.297 1.00 1.34 H new ATOM 0 HD11 LEU A 22 -0.055 -0.383 -6.990 1.00 55.21 H new ATOM 0 HD12 LEU A 22 -1.102 -0.198 -5.563 1.00 55.21 H new ATOM 0 HD13 LEU A 22 -1.823 -0.473 -7.167 1.00 55.21 H new ATOM 0 HD21 LEU A 22 0.091 1.415 -8.673 1.00 61.32 H new ATOM 0 HD22 LEU A 22 -1.672 1.399 -8.917 1.00 61.32 H new ATOM 0 HD23 LEU A 22 -0.849 2.913 -8.472 1.00 61.32 H new ATOM 206 N THR A 23 -5.862 1.637 -5.916 1.00 61.33 N ATOM 207 CA THR A 23 -7.036 2.219 -5.280 1.00 52.31 C ATOM 208 C THR A 23 -7.513 1.361 -4.115 1.00 71.12 C ATOM 209 O THR A 23 -8.634 1.517 -3.633 1.00 52.01 O ATOM 210 CB THR A 23 -8.192 2.391 -6.283 1.00 71.12 C ATOM 211 OG1 THR A 23 -8.465 1.144 -6.934 1.00 12.53 O ATOM 212 CG2 THR A 23 -7.853 3.448 -7.324 1.00 13.35 C ATOM 0 H THR A 23 -6.052 1.165 -6.800 1.00 61.33 H new ATOM 0 HA THR A 23 -6.739 3.199 -4.908 1.00 52.31 H new ATOM 0 HB THR A 23 -9.076 2.715 -5.733 1.00 71.12 H new ATOM 0 HG1 THR A 23 -7.975 1.103 -7.782 1.00 12.53 H new ATOM 0 HG21 THR A 23 -8.684 3.552 -8.021 1.00 13.35 H new ATOM 0 HG22 THR A 23 -7.674 4.402 -6.829 1.00 13.35 H new ATOM 0 HG23 THR A 23 -6.958 3.148 -7.869 1.00 13.35 H new ATOM 220 N GLY A 24 -6.653 0.452 -3.663 1.00 75.24 N ATOM 221 CA GLY A 24 -7.006 -0.418 -2.558 1.00 23.10 C ATOM 222 C GLY A 24 -6.976 -1.885 -2.941 1.00 13.42 C ATOM 223 O GLY A 24 -7.949 -2.608 -2.730 1.00 25.20 O ATOM 0 H GLY A 24 -5.718 0.304 -4.043 1.00 75.24 H new ATOM 0 HA2 GLY A 24 -6.317 -0.248 -1.731 1.00 23.10 H new ATOM 0 HA3 GLY A 24 -8.003 -0.160 -2.200 1.00 23.10 H new ATOM 227 N TRP A 25 -5.858 -2.323 -3.508 1.00 63.12 N ATOM 228 CA TRP A 25 -5.706 -3.714 -3.923 1.00 14.11 C ATOM 229 C TRP A 25 -4.434 -4.320 -3.341 1.00 52.11 C ATOM 230 O TRP A 25 -3.733 -5.079 -4.013 1.00 4.44 O ATOM 231 CB TRP A 25 -5.681 -3.810 -5.449 1.00 63.44 C ATOM 232 CG TRP A 25 -4.301 -3.722 -6.027 1.00 53.32 C ATOM 233 CD1 TRP A 25 -3.389 -2.727 -5.821 1.00 44.52 C ATOM 234 CD2 TRP A 25 -3.678 -4.663 -6.908 1.00 0.22 C ATOM 235 NE1 TRP A 25 -2.236 -2.992 -6.520 1.00 60.11 N ATOM 236 CE2 TRP A 25 -2.388 -4.175 -7.194 1.00 54.32 C ATOM 237 CE3 TRP A 25 -4.083 -5.871 -7.481 1.00 31.11 C ATOM 238 CZ2 TRP A 25 -1.503 -4.854 -8.028 1.00 12.34 C ATOM 239 CZ3 TRP A 25 -3.205 -6.543 -8.309 1.00 63.41 C ATOM 240 CH2 TRP A 25 -1.927 -6.034 -8.575 1.00 72.34 C ATOM 0 H TRP A 25 -5.044 -1.736 -3.691 1.00 63.12 H new ATOM 0 HA TRP A 25 -6.559 -4.277 -3.544 1.00 14.11 H new ATOM 0 HB2 TRP A 25 -6.136 -4.753 -5.754 1.00 63.44 H new ATOM 0 HB3 TRP A 25 -6.294 -3.011 -5.866 1.00 63.44 H new ATOM 0 HD1 TRP A 25 -3.550 -1.859 -5.200 1.00 44.52 H new ATOM 0 HE1 TRP A 25 -1.403 -2.404 -6.535 1.00 60.11 H new ATOM 0 HE3 TRP A 25 -5.065 -6.272 -7.280 1.00 31.11 H new ATOM 0 HZ2 TRP A 25 -0.518 -4.463 -8.235 1.00 12.34 H new ATOM 0 HZ3 TRP A 25 -3.509 -7.477 -8.759 1.00 63.41 H new ATOM 0 HH2 TRP A 25 -1.263 -6.584 -9.225 1.00 72.34 H new ATOM 251 N LEU A 26 -4.142 -3.982 -2.090 1.00 30.11 N ATOM 252 CA LEU A 26 -2.953 -4.495 -1.418 1.00 24.31 C ATOM 253 C LEU A 26 -3.224 -4.726 0.065 1.00 65.34 C ATOM 254 O LEU A 26 -4.172 -4.191 0.639 1.00 2.43 O ATOM 255 CB LEU A 26 -1.787 -3.520 -1.588 1.00 43.32 C ATOM 256 CG LEU A 26 -2.130 -2.035 -1.468 1.00 52.04 C ATOM 257 CD1 LEU A 26 -2.780 -1.533 -2.748 1.00 74.21 C ATOM 258 CD2 LEU A 26 -3.041 -1.793 -0.274 1.00 3.34 C ATOM 0 H LEU A 26 -4.711 -3.356 -1.521 1.00 30.11 H new ATOM 0 HA LEU A 26 -2.691 -5.449 -1.874 1.00 24.31 H new ATOM 0 HB2 LEU A 26 -1.029 -3.758 -0.842 1.00 43.32 H new ATOM 0 HB3 LEU A 26 -1.337 -3.690 -2.566 1.00 43.32 H new ATOM 0 HG LEU A 26 -1.205 -1.479 -1.312 1.00 52.04 H new ATOM 0 HD11 LEU A 26 -3.017 -0.474 -2.645 1.00 74.21 H new ATOM 0 HD12 LEU A 26 -2.093 -1.671 -3.583 1.00 74.21 H new ATOM 0 HD13 LEU A 26 -3.696 -2.094 -2.935 1.00 74.21 H new ATOM 0 HD21 LEU A 26 -3.275 -0.731 -0.204 1.00 3.34 H new ATOM 0 HD22 LEU A 26 -3.963 -2.360 -0.399 1.00 3.34 H new ATOM 0 HD23 LEU A 26 -2.538 -2.115 0.638 1.00 3.34 H new ATOM 270 N PRO A 27 -2.372 -5.543 0.702 1.00 63.24 N ATOM 271 CA PRO A 27 -2.497 -5.862 2.127 1.00 65.51 C ATOM 272 C PRO A 27 -2.173 -4.669 3.020 1.00 14.21 C ATOM 273 O PRO A 27 -2.092 -3.533 2.550 1.00 3.03 O ATOM 274 CB PRO A 27 -1.468 -6.978 2.333 1.00 41.31 C ATOM 275 CG PRO A 27 -0.460 -6.766 1.257 1.00 0.31 C ATOM 276 CD PRO A 27 -1.219 -6.217 0.080 1.00 1.33 C ATOM 0 HA PRO A 27 -3.515 -6.147 2.392 1.00 65.51 H new ATOM 0 HB2 PRO A 27 -1.011 -6.918 3.321 1.00 41.31 H new ATOM 0 HB3 PRO A 27 -1.930 -7.962 2.255 1.00 41.31 H new ATOM 0 HG2 PRO A 27 0.315 -6.071 1.580 1.00 0.31 H new ATOM 0 HG3 PRO A 27 0.038 -7.701 0.999 1.00 0.31 H new ATOM 0 HD2 PRO A 27 -0.612 -5.522 -0.501 1.00 1.33 H new ATOM 0 HD3 PRO A 27 -1.535 -7.009 -0.599 1.00 1.33 H new ATOM 284 N THR A 28 -1.990 -4.932 4.310 1.00 34.34 N ATOM 285 CA THR A 28 -1.677 -3.880 5.268 1.00 10.14 C ATOM 286 C THR A 28 -0.421 -3.118 4.858 1.00 70.30 C ATOM 287 O THR A 28 -0.152 -2.029 5.362 1.00 32.15 O ATOM 288 CB THR A 28 -1.478 -4.451 6.685 1.00 41.24 C ATOM 289 OG1 THR A 28 -0.467 -5.465 6.666 1.00 3.13 O ATOM 290 CG2 THR A 28 -2.777 -5.032 7.222 1.00 44.11 C ATOM 0 H THR A 28 -2.053 -5.866 4.715 1.00 34.34 H new ATOM 0 HA THR A 28 -2.527 -3.197 5.276 1.00 10.14 H new ATOM 0 HB THR A 28 -1.165 -3.638 7.340 1.00 41.24 H new ATOM 0 HG1 THR A 28 -0.345 -5.822 7.570 1.00 3.13 H new ATOM 0 HG21 THR A 28 -2.611 -5.429 8.224 1.00 44.11 H new ATOM 0 HG22 THR A 28 -3.536 -4.251 7.262 1.00 44.11 H new ATOM 0 HG23 THR A 28 -3.116 -5.833 6.566 1.00 44.11 H new ATOM 298 N TRP A 29 0.342 -3.699 3.939 1.00 43.33 N ATOM 299 CA TRP A 29 1.570 -3.073 3.460 1.00 64.52 C ATOM 300 C TRP A 29 1.261 -1.840 2.620 1.00 51.32 C ATOM 301 O TRP A 29 1.094 -1.933 1.403 1.00 73.25 O ATOM 302 CB TRP A 29 2.389 -4.073 2.642 1.00 42.51 C ATOM 303 CG TRP A 29 2.847 -5.258 3.436 1.00 74.31 C ATOM 304 CD1 TRP A 29 2.104 -5.989 4.320 1.00 14.34 C ATOM 305 CD2 TRP A 29 4.150 -5.851 3.419 1.00 44.43 C ATOM 306 NE1 TRP A 29 2.868 -6.999 4.853 1.00 1.52 N ATOM 307 CE2 TRP A 29 4.126 -6.936 4.317 1.00 43.44 C ATOM 308 CE3 TRP A 29 5.334 -5.571 2.732 1.00 70.11 C ATOM 309 CZ2 TRP A 29 5.241 -7.739 4.544 1.00 13.52 C ATOM 310 CZ3 TRP A 29 6.440 -6.368 2.958 1.00 14.24 C ATOM 311 CH2 TRP A 29 6.388 -7.441 3.857 1.00 23.33 C ATOM 0 H TRP A 29 0.133 -4.601 3.511 1.00 43.33 H new ATOM 0 HA TRP A 29 2.152 -2.760 4.327 1.00 64.52 H new ATOM 0 HB2 TRP A 29 1.790 -4.419 1.800 1.00 42.51 H new ATOM 0 HB3 TRP A 29 3.259 -3.565 2.227 1.00 42.51 H new ATOM 0 HD1 TRP A 29 1.069 -5.801 4.564 1.00 14.34 H new ATOM 0 HE1 TRP A 29 2.549 -7.685 5.537 1.00 1.52 H new ATOM 0 HE3 TRP A 29 5.384 -4.746 2.037 1.00 70.11 H new ATOM 0 HZ2 TRP A 29 5.203 -8.567 5.237 1.00 13.52 H new ATOM 0 HZ3 TRP A 29 7.360 -6.160 2.432 1.00 14.24 H new ATOM 0 HH2 TRP A 29 7.270 -8.045 4.012 1.00 23.33 H new ATOM 322 N CYS A 30 1.186 -0.687 3.274 1.00 31.33 N ATOM 323 CA CYS A 30 0.895 0.566 2.585 1.00 61.33 C ATOM 324 C CYS A 30 1.524 1.747 3.318 1.00 61.30 C ATOM 325 O CYS A 30 0.844 2.531 3.980 1.00 11.33 O ATOM 326 CB CYS A 30 -0.616 0.768 2.468 1.00 54.43 C ATOM 327 SG CYS A 30 -1.104 1.959 1.196 1.00 63.25 S ATOM 0 H CYS A 30 1.323 -0.593 4.280 1.00 31.33 H new ATOM 0 HA CYS A 30 1.325 0.512 1.585 1.00 61.33 H new ATOM 0 HB2 CYS A 30 -1.085 -0.192 2.251 1.00 54.43 H new ATOM 0 HB3 CYS A 30 -1.003 1.101 3.431 1.00 54.43 H new ATOM 0 HG CYS A 30 -2.400 2.061 1.171 1.00 63.25 H new ATOM 333 N PRO A 31 2.854 1.879 3.198 1.00 20.44 N ATOM 334 CA PRO A 31 3.603 2.961 3.843 1.00 34.10 C ATOM 335 C PRO A 31 3.314 4.320 3.215 1.00 3.21 C ATOM 336 O PRO A 31 4.149 4.877 2.501 1.00 61.21 O ATOM 337 CB PRO A 31 5.064 2.566 3.614 1.00 12.14 C ATOM 338 CG PRO A 31 5.039 1.714 2.391 1.00 13.23 C ATOM 339 CD PRO A 31 3.727 0.981 2.424 1.00 3.12 C ATOM 0 HA PRO A 31 3.337 3.071 4.894 1.00 34.10 H new ATOM 0 HB2 PRO A 31 5.694 3.444 3.472 1.00 12.14 H new ATOM 0 HB3 PRO A 31 5.465 2.021 4.468 1.00 12.14 H new ATOM 0 HG2 PRO A 31 5.124 2.322 1.490 1.00 13.23 H new ATOM 0 HG3 PRO A 31 5.876 1.016 2.385 1.00 13.23 H new ATOM 0 HD2 PRO A 31 3.338 0.809 1.421 1.00 3.12 H new ATOM 0 HD3 PRO A 31 3.824 0.005 2.900 1.00 3.12 H new ATOM 347 N THR A 32 2.125 4.851 3.485 1.00 65.14 N ATOM 348 CA THR A 32 1.726 6.145 2.946 1.00 5.14 C ATOM 349 C THR A 32 2.714 7.236 3.345 1.00 72.55 C ATOM 350 O THR A 32 2.820 8.264 2.677 1.00 4.04 O ATOM 351 CB THR A 32 0.318 6.543 3.428 1.00 51.41 C ATOM 352 OG1 THR A 32 0.056 5.964 4.711 1.00 64.01 O ATOM 353 CG2 THR A 32 -0.742 6.091 2.436 1.00 74.54 C ATOM 0 H THR A 32 1.422 4.404 4.074 1.00 65.14 H new ATOM 0 HA THR A 32 1.717 6.046 1.861 1.00 5.14 H new ATOM 0 HB THR A 32 0.280 7.630 3.506 1.00 51.41 H new ATOM 0 HG1 THR A 32 -0.840 6.224 5.010 1.00 64.01 H new ATOM 0 HG21 THR A 32 -1.728 6.383 2.798 1.00 74.54 H new ATOM 0 HG22 THR A 32 -0.558 6.558 1.469 1.00 74.54 H new ATOM 0 HG23 THR A 32 -0.702 5.007 2.329 1.00 74.54 H new ATOM 361 N SER A 33 3.437 7.002 4.435 1.00 2.30 N ATOM 362 CA SER A 33 4.415 7.967 4.923 1.00 63.32 C ATOM 363 C SER A 33 5.439 8.298 3.842 1.00 14.10 C ATOM 364 O SER A 33 6.378 7.537 3.604 1.00 34.20 O ATOM 365 CB SER A 33 5.126 7.421 6.164 1.00 53.12 C ATOM 366 OG SER A 33 5.907 6.282 5.844 1.00 50.11 O ATOM 0 H SER A 33 3.364 6.154 4.997 1.00 2.30 H new ATOM 0 HA SER A 33 3.885 8.881 5.189 1.00 63.32 H new ATOM 0 HB2 SER A 33 5.764 8.195 6.592 1.00 53.12 H new ATOM 0 HB3 SER A 33 4.389 7.159 6.924 1.00 53.12 H new ATOM 0 HG SER A 33 6.156 6.312 4.897 1.00 50.11 H new ATOM 372 N THR A 34 5.251 9.441 3.188 1.00 63.20 N ATOM 373 CA THR A 34 6.155 9.873 2.130 1.00 12.43 C ATOM 374 C THR A 34 6.686 11.277 2.401 1.00 33.32 C ATOM 375 O THR A 34 7.844 11.579 2.114 1.00 64.21 O ATOM 376 CB THR A 34 5.461 9.856 0.755 1.00 44.43 C ATOM 377 OG1 THR A 34 4.853 8.579 0.531 1.00 73.32 O ATOM 378 CG2 THR A 34 6.456 10.152 -0.357 1.00 21.42 C ATOM 0 H THR A 34 4.481 10.083 3.373 1.00 63.20 H new ATOM 0 HA THR A 34 6.986 9.168 2.117 1.00 12.43 H new ATOM 0 HB THR A 34 4.694 10.630 0.749 1.00 44.43 H new ATOM 0 HG1 THR A 34 4.116 8.452 1.165 1.00 73.32 H new ATOM 0 HG21 THR A 34 5.943 10.135 -1.319 1.00 21.42 H new ATOM 0 HG22 THR A 34 6.897 11.136 -0.199 1.00 21.42 H new ATOM 0 HG23 THR A 34 7.243 9.397 -0.352 1.00 21.42 H new ATOM 386 N SER A 35 5.831 12.131 2.955 1.00 60.10 N ATOM 387 CA SER A 35 6.214 13.505 3.262 1.00 34.40 C ATOM 388 C SER A 35 6.558 14.269 1.988 1.00 40.10 C ATOM 389 O SER A 35 6.798 13.673 0.937 1.00 24.14 O ATOM 390 CB SER A 35 7.407 13.522 4.219 1.00 31.11 C ATOM 391 OG SER A 35 7.009 13.915 5.522 1.00 43.53 O ATOM 0 H SER A 35 4.869 11.896 3.200 1.00 60.10 H new ATOM 0 HA SER A 35 5.366 13.995 3.741 1.00 34.40 H new ATOM 0 HB2 SER A 35 7.861 12.532 4.257 1.00 31.11 H new ATOM 0 HB3 SER A 35 8.168 14.207 3.845 1.00 31.11 H new ATOM 0 HG SER A 35 7.789 13.916 6.116 1.00 43.53 H new ATOM 397 N HIS A 36 6.580 15.595 2.088 1.00 44.53 N ATOM 398 CA HIS A 36 6.896 16.443 0.945 1.00 42.42 C ATOM 399 C HIS A 36 7.009 17.905 1.367 1.00 4.40 C ATOM 400 O HIS A 36 8.099 18.478 1.373 1.00 45.53 O ATOM 401 CB HIS A 36 5.827 16.294 -0.137 1.00 15.42 C ATOM 402 CG HIS A 36 6.357 15.765 -1.434 1.00 51.12 C ATOM 403 ND1 HIS A 36 5.901 14.600 -2.014 1.00 12.04 N ATOM 404 CD2 HIS A 36 7.310 16.248 -2.265 1.00 13.45 C ATOM 405 CE1 HIS A 36 6.551 14.390 -3.145 1.00 73.10 C ATOM 406 NE2 HIS A 36 7.411 15.377 -3.321 1.00 61.42 N ATOM 0 H HIS A 36 6.383 16.105 2.949 1.00 44.53 H new ATOM 0 HA HIS A 36 7.858 16.124 0.542 1.00 42.42 H new ATOM 0 HB2 HIS A 36 5.045 15.627 0.226 1.00 15.42 H new ATOM 0 HB3 HIS A 36 5.362 17.264 -0.313 1.00 15.42 H new ATOM 0 HD2 HIS A 36 7.885 17.151 -2.123 1.00 13.45 H new ATOM 0 HE1 HIS A 36 6.404 13.554 -3.812 1.00 73.10 H new ATOM 0 HE2 HIS A 36 8.047 15.476 -4.113 1.00 61.42 H new ATOM 414 N LEU A 37 5.876 18.503 1.721 1.00 75.12 N ATOM 415 CA LEU A 37 5.847 19.899 2.144 1.00 44.23 C ATOM 416 C LEU A 37 6.342 20.042 3.579 1.00 45.14 C ATOM 417 O LEU A 37 5.604 20.482 4.462 1.00 41.25 O ATOM 418 CB LEU A 37 4.430 20.460 2.022 1.00 2.11 C ATOM 419 CG LEU A 37 3.990 20.876 0.618 1.00 61.04 C ATOM 420 CD1 LEU A 37 2.483 20.738 0.468 1.00 40.44 C ATOM 421 CD2 LEU A 37 4.429 22.303 0.323 1.00 42.32 C ATOM 0 H LEU A 37 4.966 18.043 1.723 1.00 75.12 H new ATOM 0 HA LEU A 37 6.512 20.465 1.492 1.00 44.23 H new ATOM 0 HB2 LEU A 37 3.731 19.710 2.393 1.00 2.11 H new ATOM 0 HB3 LEU A 37 4.346 21.326 2.679 1.00 2.11 H new ATOM 0 HG LEU A 37 4.468 20.213 -0.103 1.00 61.04 H new ATOM 0 HD11 LEU A 37 2.188 21.039 -0.537 1.00 40.44 H new ATOM 0 HD12 LEU A 37 2.194 19.700 0.636 1.00 40.44 H new ATOM 0 HD13 LEU A 37 1.985 21.376 1.198 1.00 40.44 H new ATOM 0 HD21 LEU A 37 4.108 22.583 -0.680 1.00 42.32 H new ATOM 0 HD22 LEU A 37 3.979 22.980 1.050 1.00 42.32 H new ATOM 0 HD23 LEU A 37 5.515 22.370 0.388 1.00 42.32 H new ATOM 433 N LYS A 38 7.598 19.670 3.807 1.00 73.42 N ATOM 434 CA LYS A 38 8.194 19.760 5.134 1.00 45.15 C ATOM 435 C LYS A 38 8.040 21.166 5.706 1.00 25.32 C ATOM 436 O LYS A 38 7.945 22.141 4.961 1.00 41.04 O ATOM 437 CB LYS A 38 9.676 19.381 5.077 1.00 4.11 C ATOM 438 CG LYS A 38 9.916 17.897 4.856 1.00 31.04 C ATOM 439 CD LYS A 38 9.999 17.560 3.377 1.00 43.43 C ATOM 440 CE LYS A 38 11.315 16.878 3.034 1.00 30.20 C ATOM 441 NZ LYS A 38 11.346 16.412 1.621 1.00 61.34 N ATOM 0 H LYS A 38 8.222 19.303 3.089 1.00 73.42 H new ATOM 0 HA LYS A 38 7.671 19.062 5.787 1.00 45.15 H new ATOM 0 HB2 LYS A 38 10.155 19.942 4.274 1.00 4.11 H new ATOM 0 HB3 LYS A 38 10.156 19.684 6.008 1.00 4.11 H new ATOM 0 HG2 LYS A 38 10.841 17.599 5.350 1.00 31.04 H new ATOM 0 HG3 LYS A 38 9.110 17.325 5.316 1.00 31.04 H new ATOM 0 HD2 LYS A 38 9.169 16.909 3.104 1.00 43.43 H new ATOM 0 HD3 LYS A 38 9.896 18.472 2.789 1.00 43.43 H new ATOM 0 HE2 LYS A 38 12.139 17.571 3.206 1.00 30.20 H new ATOM 0 HE3 LYS A 38 11.468 16.029 3.700 1.00 30.20 H new ATOM 0 HZ1 LYS A 38 12.259 15.953 1.427 1.00 61.34 H new ATOM 0 HZ2 LYS A 38 10.576 15.731 1.463 1.00 61.34 H new ATOM 0 HZ3 LYS A 38 11.225 17.226 0.984 1.00 61.34 H new ATOM 455 N GLU A 39 8.018 21.262 7.032 1.00 60.53 N ATOM 456 CA GLU A 39 7.877 22.549 7.702 1.00 63.03 C ATOM 457 C GLU A 39 8.922 23.542 7.199 1.00 24.41 C ATOM 458 O GLU A 39 9.980 23.149 6.708 1.00 11.34 O ATOM 459 CB GLU A 39 8.007 22.378 9.216 1.00 4.01 C ATOM 460 CG GLU A 39 6.822 22.926 9.995 1.00 40.04 C ATOM 461 CD GLU A 39 7.085 22.990 11.488 1.00 74.53 C ATOM 462 OE1 GLU A 39 8.217 22.668 11.906 1.00 30.33 O ATOM 463 OE2 GLU A 39 6.157 23.361 12.237 1.00 54.10 O ATOM 0 H GLU A 39 8.096 20.464 7.663 1.00 60.53 H new ATOM 0 HA GLU A 39 6.887 22.943 7.472 1.00 63.03 H new ATOM 0 HB2 GLU A 39 8.123 21.319 9.445 1.00 4.01 H new ATOM 0 HB3 GLU A 39 8.915 22.878 9.553 1.00 4.01 H new ATOM 0 HG2 GLU A 39 6.581 23.924 9.629 1.00 40.04 H new ATOM 0 HG3 GLU A 39 5.949 22.300 9.810 1.00 40.04 H new ATOM 470 N ALA A 40 8.615 24.829 7.325 1.00 20.10 N ATOM 471 CA ALA A 40 9.527 25.878 6.885 1.00 24.44 C ATOM 472 C ALA A 40 10.920 25.674 7.472 1.00 53.45 C ATOM 473 O ALA A 40 11.090 24.962 8.461 1.00 54.13 O ATOM 474 CB ALA A 40 8.984 27.246 7.273 1.00 63.25 C ATOM 0 H ALA A 40 7.742 25.170 7.728 1.00 20.10 H new ATOM 0 HA ALA A 40 9.607 25.825 5.799 1.00 24.44 H new ATOM 0 HB1 ALA A 40 9.675 28.020 6.938 1.00 63.25 H new ATOM 0 HB2 ALA A 40 8.013 27.399 6.803 1.00 63.25 H new ATOM 0 HB3 ALA A 40 8.875 27.300 8.356 1.00 63.25 H new ATOM 480 N GLU A 41 11.915 26.304 6.853 1.00 12.12 N ATOM 481 CA GLU A 41 13.293 26.191 7.313 1.00 64.30 C ATOM 482 C GLU A 41 14.200 27.160 6.561 1.00 53.32 C ATOM 483 O GLU A 41 13.734 27.958 5.748 1.00 24.10 O ATOM 484 CB GLU A 41 13.799 24.757 7.132 1.00 35.20 C ATOM 485 CG GLU A 41 13.584 24.210 5.730 1.00 22.42 C ATOM 486 CD GLU A 41 14.711 23.301 5.280 1.00 60.01 C ATOM 487 OE1 GLU A 41 15.685 23.814 4.690 1.00 74.14 O ATOM 488 OE2 GLU A 41 14.620 22.079 5.517 1.00 33.23 O ATOM 0 H GLU A 41 11.791 26.897 6.032 1.00 12.12 H new ATOM 0 HA GLU A 41 13.317 26.447 8.372 1.00 64.30 H new ATOM 0 HB2 GLU A 41 14.863 24.723 7.367 1.00 35.20 H new ATOM 0 HB3 GLU A 41 13.293 24.109 7.848 1.00 35.20 H new ATOM 0 HG2 GLU A 41 12.644 23.660 5.699 1.00 22.42 H new ATOM 0 HG3 GLU A 41 13.490 25.040 5.030 1.00 22.42 H new ATOM 495 N GLU A 42 15.499 27.084 6.838 1.00 33.55 N ATOM 496 CA GLU A 42 16.470 27.955 6.189 1.00 32.01 C ATOM 497 C GLU A 42 16.332 27.888 4.670 1.00 11.25 C ATOM 498 O GLU A 42 16.622 26.863 4.054 1.00 60.24 O ATOM 499 CB GLU A 42 17.892 27.567 6.600 1.00 33.04 C ATOM 500 CG GLU A 42 18.854 28.743 6.649 1.00 74.20 C ATOM 501 CD GLU A 42 19.134 29.208 8.065 1.00 55.50 C ATOM 502 OE1 GLU A 42 19.949 28.560 8.753 1.00 52.04 O ATOM 503 OE2 GLU A 42 18.537 30.222 8.484 1.00 60.10 O ATOM 0 H GLU A 42 15.902 26.428 7.507 1.00 33.55 H new ATOM 0 HA GLU A 42 16.273 28.978 6.510 1.00 32.01 H new ATOM 0 HB2 GLU A 42 17.861 27.093 7.581 1.00 33.04 H new ATOM 0 HB3 GLU A 42 18.274 26.825 5.899 1.00 33.04 H new ATOM 0 HG2 GLU A 42 19.792 28.461 6.171 1.00 74.20 H new ATOM 0 HG3 GLU A 42 18.440 29.571 6.074 1.00 74.20 H new ATOM 510 N LYS A 43 15.885 28.989 4.073 1.00 61.54 N ATOM 511 CA LYS A 43 15.708 29.057 2.628 1.00 40.12 C ATOM 512 C LYS A 43 16.438 30.263 2.047 1.00 42.53 C ATOM 513 O LYS A 43 17.230 30.885 2.754 1.00 53.31 O ATOM 514 CB LYS A 43 14.220 29.131 2.278 1.00 25.32 C ATOM 515 CG LYS A 43 13.614 27.787 1.913 1.00 14.23 C ATOM 516 CD LYS A 43 12.408 27.950 1.002 1.00 62.52 C ATOM 517 CE LYS A 43 11.788 26.605 0.653 1.00 43.53 C ATOM 518 NZ LYS A 43 11.052 26.652 -0.640 1.00 1.03 N ATOM 0 H LYS A 43 15.639 29.846 4.569 1.00 61.54 H new ATOM 0 HA LYS A 43 16.133 28.153 2.192 1.00 40.12 H new ATOM 0 HB2 LYS A 43 13.676 29.547 3.126 1.00 25.32 H new ATOM 0 HB3 LYS A 43 14.085 29.820 1.444 1.00 25.32 H new ATOM 0 HG2 LYS A 43 14.364 27.170 1.418 1.00 14.23 H new ATOM 0 HG3 LYS A 43 13.318 27.262 2.821 1.00 14.23 H new ATOM 0 HD2 LYS A 43 11.664 28.579 1.490 1.00 62.52 H new ATOM 0 HD3 LYS A 43 12.708 28.462 0.088 1.00 62.52 H new ATOM 0 HE2 LYS A 43 12.570 25.848 0.598 1.00 43.53 H new ATOM 0 HE3 LYS A 43 11.106 26.302 1.448 1.00 43.53 H new ATOM 0 HZ1 LYS A 43 10.645 25.717 -0.842 1.00 1.03 H new ATOM 0 HZ2 LYS A 43 10.289 27.356 -0.580 1.00 1.03 H new ATOM 0 HZ3 LYS A 43 11.707 26.916 -1.403 1.00 1.03 H new TER 532 LYS A 43