USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=11 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 Set 1.1: A 30 CYS SG : rot -59:sc= 0.688 USER MOD Set 1.2: A 32 THR OG1 : rot -170:sc= 0.614 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= -0.483 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 4:sc= 0.458 USER MOD Single : A 23 THR OG1 : rot -97:sc= 1.2 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -95:sc= -0.0421 USER MOD Single : A 34 THR OG1 : rot -130:sc= -0.0945 USER MOD Single : A 35 SER OG : rot 180:sc= 0.111 USER MOD Single : A 36 HIS : no HD1:sc= -0.302 K(o=-0.3,f=-1.1) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -142:sc= 0.585 (180deg=0.0641) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 5 -1.668 -6.215 17.478 1.00 72.21 N ATOM 2 CA GLY A 5 -1.278 -5.896 16.117 1.00 72.21 C ATOM 3 C GLY A 5 -0.185 -4.847 16.057 1.00 24.22 C ATOM 4 O GLY A 5 -0.170 -3.911 16.857 1.00 70.40 O ATOM 0 HA2 GLY A 5 -0.935 -6.803 15.619 1.00 72.21 H new ATOM 0 HA3 GLY A 5 -2.149 -5.540 15.567 1.00 72.21 H new ATOM 8 N ALA A 6 0.732 -5.003 15.108 1.00 43.15 N ATOM 9 CA ALA A 6 1.832 -4.061 14.948 1.00 0.01 C ATOM 10 C ALA A 6 1.487 -2.982 13.928 1.00 4.24 C ATOM 11 O ALA A 6 0.513 -3.105 13.186 1.00 11.34 O ATOM 12 CB ALA A 6 3.099 -4.796 14.534 1.00 4.14 C ATOM 0 H ALA A 6 0.735 -5.773 14.439 1.00 43.15 H new ATOM 0 HA ALA A 6 2.004 -3.574 15.908 1.00 0.01 H new ATOM 0 HB1 ALA A 6 3.913 -4.081 14.418 1.00 4.14 H new ATOM 0 HB2 ALA A 6 3.363 -5.525 15.300 1.00 4.14 H new ATOM 0 HB3 ALA A 6 2.929 -5.309 13.587 1.00 4.14 H new ATOM 18 N MET A 7 2.291 -1.924 13.897 1.00 55.12 N ATOM 19 CA MET A 7 2.070 -0.824 12.966 1.00 13.23 C ATOM 20 C MET A 7 3.312 -0.573 12.115 1.00 71.42 C ATOM 21 O MET A 7 3.335 -0.890 10.927 1.00 13.21 O ATOM 22 CB MET A 7 1.695 0.449 13.728 1.00 44.54 C ATOM 23 CG MET A 7 0.200 0.602 13.956 1.00 34.21 C ATOM 24 SD MET A 7 -0.449 -0.598 15.135 1.00 22.03 S ATOM 25 CE MET A 7 -2.130 -0.778 14.542 1.00 23.04 C ATOM 0 H MET A 7 3.101 -1.805 14.506 1.00 55.12 H new ATOM 0 HA MET A 7 1.248 -1.100 12.305 1.00 13.23 H new ATOM 0 HB2 MET A 7 2.203 0.449 14.692 1.00 44.54 H new ATOM 0 HB3 MET A 7 2.061 1.315 13.175 1.00 44.54 H new ATOM 0 HG2 MET A 7 -0.007 1.609 14.317 1.00 34.21 H new ATOM 0 HG3 MET A 7 -0.322 0.491 13.006 1.00 34.21 H new ATOM 0 HE1 MET A 7 -2.663 -1.491 15.171 1.00 23.04 H new ATOM 0 HE2 MET A 7 -2.635 0.187 14.580 1.00 23.04 H new ATOM 0 HE3 MET A 7 -2.116 -1.140 13.514 1.00 23.04 H new ATOM 35 N GLY A 8 4.341 -0.001 12.732 1.00 3.42 N ATOM 36 CA GLY A 8 5.571 0.282 12.015 1.00 4.32 C ATOM 37 C GLY A 8 5.819 1.769 11.854 1.00 41.10 C ATOM 38 O GLY A 8 6.484 2.388 12.685 1.00 71.14 O ATOM 0 H GLY A 8 4.345 0.271 13.715 1.00 3.42 H new ATOM 0 HA2 GLY A 8 6.410 -0.168 12.547 1.00 4.32 H new ATOM 0 HA3 GLY A 8 5.530 -0.185 11.031 1.00 4.32 H new ATOM 42 N SER A 9 5.284 2.344 10.782 1.00 11.14 N ATOM 43 CA SER A 9 5.455 3.767 10.512 1.00 1.41 C ATOM 44 C SER A 9 6.927 4.104 10.286 1.00 44.12 C ATOM 45 O SER A 9 7.711 4.178 11.232 1.00 44.12 O ATOM 46 CB SER A 9 4.902 4.598 11.671 1.00 20.21 C ATOM 47 OG SER A 9 4.814 5.968 11.320 1.00 40.12 O ATOM 0 H SER A 9 4.728 1.847 10.086 1.00 11.14 H new ATOM 0 HA SER A 9 4.901 4.009 9.605 1.00 1.41 H new ATOM 0 HB2 SER A 9 3.916 4.227 11.951 1.00 20.21 H new ATOM 0 HB3 SER A 9 5.545 4.484 12.544 1.00 20.21 H new ATOM 0 HG SER A 9 4.456 6.477 12.077 1.00 40.12 H new ATOM 53 N VAL A 10 7.294 4.307 9.026 1.00 33.35 N ATOM 54 CA VAL A 10 8.670 4.638 8.673 1.00 42.15 C ATOM 55 C VAL A 10 8.737 5.349 7.327 1.00 1.33 C ATOM 56 O VAL A 10 7.905 5.120 6.450 1.00 4.41 O ATOM 57 CB VAL A 10 9.554 3.378 8.620 1.00 65.44 C ATOM 58 CG1 VAL A 10 9.131 2.478 7.469 1.00 65.35 C ATOM 59 CG2 VAL A 10 11.020 3.761 8.498 1.00 73.33 C ATOM 0 H VAL A 10 6.658 4.248 8.231 1.00 33.35 H new ATOM 0 HA VAL A 10 9.044 5.304 9.451 1.00 42.15 H new ATOM 0 HB VAL A 10 9.424 2.824 9.550 1.00 65.44 H new ATOM 0 HG11 VAL A 10 9.766 1.593 7.447 1.00 65.35 H new ATOM 0 HG12 VAL A 10 8.093 2.176 7.606 1.00 65.35 H new ATOM 0 HG13 VAL A 10 9.230 3.019 6.528 1.00 65.35 H new ATOM 0 HG21 VAL A 10 11.630 2.858 8.462 1.00 73.33 H new ATOM 0 HG22 VAL A 10 11.171 4.338 7.585 1.00 73.33 H new ATOM 0 HG23 VAL A 10 11.312 4.362 9.359 1.00 73.33 H new ATOM 69 N ASP A 11 9.734 6.214 7.171 1.00 32.14 N ATOM 70 CA ASP A 11 9.912 6.960 5.930 1.00 73.15 C ATOM 71 C ASP A 11 10.489 6.066 4.837 1.00 73.23 C ATOM 72 O ASP A 11 11.705 5.978 4.670 1.00 55.31 O ATOM 73 CB ASP A 11 10.828 8.162 6.159 1.00 41.24 C ATOM 74 CG ASP A 11 10.148 9.268 6.943 1.00 63.23 C ATOM 75 OD1 ASP A 11 9.439 8.951 7.921 1.00 24.13 O ATOM 76 OD2 ASP A 11 10.326 10.449 6.579 1.00 71.43 O ATOM 0 H ASP A 11 10.431 6.416 7.888 1.00 32.14 H new ATOM 0 HA ASP A 11 8.934 7.316 5.605 1.00 73.15 H new ATOM 0 HB2 ASP A 11 11.721 7.838 6.694 1.00 41.24 H new ATOM 0 HB3 ASP A 11 11.157 8.553 5.196 1.00 41.24 H new ATOM 81 N SER A 12 9.608 5.402 4.096 1.00 32.23 N ATOM 82 CA SER A 12 10.030 4.510 3.021 1.00 1.23 C ATOM 83 C SER A 12 9.368 4.897 1.702 1.00 13.33 C ATOM 84 O SER A 12 9.222 4.072 0.802 1.00 53.14 O ATOM 85 CB SER A 12 9.687 3.060 3.370 1.00 13.31 C ATOM 86 OG SER A 12 10.852 2.254 3.395 1.00 73.13 O ATOM 0 H SER A 12 8.597 5.464 4.220 1.00 32.23 H new ATOM 0 HA SER A 12 11.110 4.604 2.907 1.00 1.23 H new ATOM 0 HB2 SER A 12 9.194 3.023 4.341 1.00 13.31 H new ATOM 0 HB3 SER A 12 8.982 2.664 2.639 1.00 13.31 H new ATOM 0 HG SER A 12 10.607 1.333 3.622 1.00 73.13 H new ATOM 92 N ALA A 13 8.970 6.162 1.596 1.00 72.34 N ATOM 93 CA ALA A 13 8.325 6.660 0.388 1.00 13.32 C ATOM 94 C ALA A 13 9.168 6.360 -0.848 1.00 51.35 C ATOM 95 O ALA A 13 10.290 6.851 -0.980 1.00 64.44 O ATOM 96 CB ALA A 13 8.070 8.156 0.504 1.00 50.13 C ATOM 0 H ALA A 13 9.083 6.859 2.332 1.00 72.34 H new ATOM 0 HA ALA A 13 7.370 6.147 0.278 1.00 13.32 H new ATOM 0 HB1 ALA A 13 7.588 8.514 -0.405 1.00 50.13 H new ATOM 0 HB2 ALA A 13 7.422 8.349 1.359 1.00 50.13 H new ATOM 0 HB3 ALA A 13 9.017 8.677 0.642 1.00 50.13 H new ATOM 102 N ASP A 14 8.622 5.551 -1.748 1.00 20.44 N ATOM 103 CA ASP A 14 9.323 5.186 -2.974 1.00 15.40 C ATOM 104 C ASP A 14 8.422 5.364 -4.190 1.00 21.55 C ATOM 105 O ASP A 14 8.859 5.844 -5.236 1.00 14.03 O ATOM 106 CB ASP A 14 9.814 3.740 -2.894 1.00 14.35 C ATOM 107 CG ASP A 14 10.892 3.551 -1.844 1.00 32.25 C ATOM 108 OD1 ASP A 14 11.477 4.564 -1.406 1.00 72.35 O ATOM 109 OD2 ASP A 14 11.150 2.391 -1.461 1.00 54.32 O ATOM 0 H ASP A 14 7.696 5.135 -1.652 1.00 20.44 H new ATOM 0 HA ASP A 14 10.182 5.848 -3.083 1.00 15.40 H new ATOM 0 HB2 ASP A 14 8.972 3.086 -2.668 1.00 14.35 H new ATOM 0 HB3 ASP A 14 10.201 3.437 -3.867 1.00 14.35 H new ATOM 114 N ALA A 15 7.159 4.973 -4.047 1.00 53.42 N ATOM 115 CA ALA A 15 6.195 5.091 -5.134 1.00 72.24 C ATOM 116 C ALA A 15 4.802 4.668 -4.680 1.00 43.02 C ATOM 117 O ALA A 15 4.233 3.709 -5.201 1.00 2.15 O ATOM 118 CB ALA A 15 6.640 4.256 -6.326 1.00 61.04 C ATOM 0 H ALA A 15 6.780 4.572 -3.189 1.00 53.42 H new ATOM 0 HA ALA A 15 6.149 6.138 -5.434 1.00 72.24 H new ATOM 0 HB1 ALA A 15 5.911 4.353 -7.131 1.00 61.04 H new ATOM 0 HB2 ALA A 15 7.612 4.606 -6.673 1.00 61.04 H new ATOM 0 HB3 ALA A 15 6.716 3.210 -6.029 1.00 61.04 H new ATOM 124 N GLY A 16 4.258 5.389 -3.704 1.00 32.13 N ATOM 125 CA GLY A 16 2.936 5.072 -3.197 1.00 42.43 C ATOM 126 C GLY A 16 1.834 5.474 -4.156 1.00 12.24 C ATOM 127 O GLY A 16 0.739 4.913 -4.125 1.00 34.11 O ATOM 0 H GLY A 16 4.709 6.186 -3.256 1.00 32.13 H new ATOM 0 HA2 GLY A 16 2.872 4.001 -3.004 1.00 42.43 H new ATOM 0 HA3 GLY A 16 2.785 5.578 -2.243 1.00 42.43 H new ATOM 131 N GLY A 17 2.123 6.450 -5.012 1.00 40.24 N ATOM 132 CA GLY A 17 1.138 6.910 -5.972 1.00 23.12 C ATOM 133 C GLY A 17 0.550 5.777 -6.789 1.00 64.23 C ATOM 134 O GLY A 17 1.275 4.911 -7.275 1.00 74.04 O ATOM 0 H GLY A 17 3.022 6.930 -5.057 1.00 40.24 H new ATOM 0 HA2 GLY A 17 0.336 7.428 -5.445 1.00 23.12 H new ATOM 0 HA3 GLY A 17 1.600 7.635 -6.642 1.00 23.12 H new ATOM 138 N GLY A 18 -0.772 5.781 -6.938 1.00 3.12 N ATOM 139 CA GLY A 18 -1.435 4.739 -7.700 1.00 63.11 C ATOM 140 C GLY A 18 -1.961 5.239 -9.031 1.00 41.41 C ATOM 141 O GLY A 18 -1.704 6.379 -9.418 1.00 72.11 O ATOM 0 H GLY A 18 -1.395 6.487 -6.545 1.00 3.12 H new ATOM 0 HA2 GLY A 18 -0.737 3.920 -7.873 1.00 63.11 H new ATOM 0 HA3 GLY A 18 -2.261 4.335 -7.115 1.00 63.11 H new ATOM 145 N SER A 19 -2.697 4.384 -9.733 1.00 22.54 N ATOM 146 CA SER A 19 -3.256 4.744 -11.031 1.00 34.52 C ATOM 147 C SER A 19 -4.468 3.878 -11.361 1.00 1.32 C ATOM 148 O SER A 19 -5.406 4.327 -12.019 1.00 11.52 O ATOM 149 CB SER A 19 -2.196 4.594 -12.125 1.00 0.14 C ATOM 150 OG SER A 19 -1.147 5.532 -11.950 1.00 53.05 O ATOM 0 H SER A 19 -2.920 3.438 -9.425 1.00 22.54 H new ATOM 0 HA SER A 19 -3.577 5.785 -10.984 1.00 34.52 H new ATOM 0 HB2 SER A 19 -1.791 3.582 -12.107 1.00 0.14 H new ATOM 0 HB3 SER A 19 -2.656 4.736 -13.103 1.00 0.14 H new ATOM 0 HG SER A 19 -1.295 6.038 -11.124 1.00 53.05 H new ATOM 156 N GLY A 20 -4.441 2.632 -10.896 1.00 13.21 N ATOM 157 CA GLY A 20 -5.542 1.722 -11.151 1.00 71.02 C ATOM 158 C GLY A 20 -5.718 0.701 -10.045 1.00 43.31 C ATOM 159 O GLY A 20 -6.483 0.919 -9.105 1.00 2.33 O ATOM 0 H GLY A 20 -3.677 2.237 -10.348 1.00 13.21 H new ATOM 0 HA2 GLY A 20 -6.463 2.294 -11.264 1.00 71.02 H new ATOM 0 HA3 GLY A 20 -5.371 1.205 -12.095 1.00 71.02 H new ATOM 163 N TRP A 21 -5.009 -0.417 -10.156 1.00 64.21 N ATOM 164 CA TRP A 21 -5.092 -1.477 -9.156 1.00 30.05 C ATOM 165 C TRP A 21 -4.743 -0.946 -7.771 1.00 54.23 C ATOM 166 O TRP A 21 -5.186 -1.489 -6.757 1.00 25.22 O ATOM 167 CB TRP A 21 -4.157 -2.628 -9.527 1.00 62.45 C ATOM 168 CG TRP A 21 -2.952 -2.190 -10.304 1.00 42.32 C ATOM 169 CD1 TRP A 21 -2.159 -1.109 -10.043 1.00 73.41 C ATOM 170 CD2 TRP A 21 -2.407 -2.821 -11.467 1.00 2.44 C ATOM 171 NE1 TRP A 21 -1.152 -1.031 -10.975 1.00 0.22 N ATOM 172 CE2 TRP A 21 -1.282 -2.069 -11.860 1.00 44.42 C ATOM 173 CE3 TRP A 21 -2.757 -3.948 -12.214 1.00 31.53 C ATOM 174 CZ2 TRP A 21 -0.509 -2.409 -12.966 1.00 33.21 C ATOM 175 CZ3 TRP A 21 -1.990 -4.283 -13.313 1.00 75.24 C ATOM 176 CH2 TRP A 21 -0.875 -3.517 -13.680 1.00 61.22 C ATOM 0 H TRP A 21 -4.371 -0.613 -10.927 1.00 64.21 H new ATOM 0 HA TRP A 21 -6.118 -1.845 -9.134 1.00 30.05 H new ATOM 0 HB2 TRP A 21 -3.830 -3.129 -8.616 1.00 62.45 H new ATOM 0 HB3 TRP A 21 -4.711 -3.362 -10.113 1.00 62.45 H new ATOM 0 HD1 TRP A 21 -2.302 -0.418 -9.225 1.00 73.41 H new ATOM 0 HE1 TRP A 21 -0.425 -0.316 -11.003 1.00 0.22 H new ATOM 0 HE3 TRP A 21 -3.612 -4.547 -11.937 1.00 31.53 H new ATOM 0 HZ2 TRP A 21 0.350 -1.819 -13.251 1.00 33.21 H new ATOM 0 HZ3 TRP A 21 -2.254 -5.150 -13.900 1.00 75.24 H new ATOM 0 HH2 TRP A 21 -0.294 -3.807 -14.543 1.00 61.22 H new ATOM 187 N LEU A 22 -3.944 0.114 -7.732 1.00 11.42 N ATOM 188 CA LEU A 22 -3.535 0.719 -6.468 1.00 72.43 C ATOM 189 C LEU A 22 -4.719 1.382 -5.773 1.00 60.21 C ATOM 190 O LEU A 22 -4.565 2.016 -4.728 1.00 32.00 O ATOM 191 CB LEU A 22 -2.427 1.746 -6.707 1.00 22.52 C ATOM 192 CG LEU A 22 -1.067 1.184 -7.122 1.00 61.40 C ATOM 193 CD1 LEU A 22 -0.991 -0.305 -6.819 1.00 31.54 C ATOM 194 CD2 LEU A 22 -0.810 1.444 -8.599 1.00 60.15 C ATOM 0 H LEU A 22 -3.566 0.573 -8.561 1.00 11.42 H new ATOM 0 HA LEU A 22 -3.155 -0.072 -5.821 1.00 72.43 H new ATOM 0 HB2 LEU A 22 -2.762 2.439 -7.479 1.00 22.52 H new ATOM 0 HB3 LEU A 22 -2.294 2.326 -5.794 1.00 22.52 H new ATOM 0 HG LEU A 22 -0.294 1.692 -6.545 1.00 61.40 H new ATOM 0 HD11 LEU A 22 -0.016 -0.688 -7.121 1.00 31.54 H new ATOM 0 HD12 LEU A 22 -1.129 -0.466 -5.750 1.00 31.54 H new ATOM 0 HD13 LEU A 22 -1.773 -0.829 -7.369 1.00 31.54 H new ATOM 0 HD21 LEU A 22 0.162 1.037 -8.876 1.00 60.15 H new ATOM 0 HD22 LEU A 22 -1.587 0.964 -9.194 1.00 60.15 H new ATOM 0 HD23 LEU A 22 -0.821 2.518 -8.787 1.00 60.15 H new ATOM 206 N THR A 23 -5.904 1.231 -6.358 1.00 53.03 N ATOM 207 CA THR A 23 -7.114 1.814 -5.794 1.00 51.01 C ATOM 208 C THR A 23 -7.629 0.986 -4.622 1.00 33.14 C ATOM 209 O THR A 23 -8.774 1.138 -4.198 1.00 61.25 O ATOM 210 CB THR A 23 -8.226 1.930 -6.853 1.00 5.15 C ATOM 211 OG1 THR A 23 -8.444 0.661 -7.478 1.00 61.04 O ATOM 212 CG2 THR A 23 -7.863 2.965 -7.908 1.00 13.02 C ATOM 0 H THR A 23 -6.050 0.710 -7.222 1.00 53.03 H new ATOM 0 HA THR A 23 -6.851 2.811 -5.442 1.00 51.01 H new ATOM 0 HB THR A 23 -9.140 2.249 -6.353 1.00 5.15 H new ATOM 0 HG1 THR A 23 -7.946 0.622 -8.321 1.00 61.04 H new ATOM 0 HG21 THR A 23 -8.663 3.029 -8.645 1.00 13.02 H new ATOM 0 HG22 THR A 23 -7.728 3.937 -7.433 1.00 13.02 H new ATOM 0 HG23 THR A 23 -6.937 2.671 -8.402 1.00 13.02 H new ATOM 220 N GLY A 24 -6.775 0.110 -4.102 1.00 43.51 N ATOM 221 CA GLY A 24 -7.163 -0.728 -2.982 1.00 15.42 C ATOM 222 C GLY A 24 -7.105 -2.205 -3.316 1.00 13.14 C ATOM 223 O GLY A 24 -8.086 -2.927 -3.137 1.00 30.12 O ATOM 0 H GLY A 24 -5.822 -0.034 -4.436 1.00 43.51 H new ATOM 0 HA2 GLY A 24 -6.507 -0.524 -2.135 1.00 15.42 H new ATOM 0 HA3 GLY A 24 -8.175 -0.468 -2.671 1.00 15.42 H new ATOM 227 N TRP A 25 -5.955 -2.655 -3.805 1.00 64.21 N ATOM 228 CA TRP A 25 -5.775 -4.056 -4.168 1.00 45.13 C ATOM 229 C TRP A 25 -4.555 -4.647 -3.469 1.00 45.50 C ATOM 230 O TRP A 25 -3.819 -5.444 -4.051 1.00 55.04 O ATOM 231 CB TRP A 25 -5.627 -4.198 -5.683 1.00 20.14 C ATOM 232 CG TRP A 25 -4.210 -4.084 -6.155 1.00 35.12 C ATOM 233 CD1 TRP A 25 -3.344 -3.056 -5.911 1.00 4.14 C ATOM 234 CD2 TRP A 25 -3.493 -5.032 -6.955 1.00 43.01 C ATOM 235 NE1 TRP A 25 -2.134 -3.308 -6.510 1.00 51.11 N ATOM 236 CE2 TRP A 25 -2.199 -4.514 -7.156 1.00 44.11 C ATOM 237 CE3 TRP A 25 -3.819 -6.268 -7.518 1.00 71.34 C ATOM 238 CZ2 TRP A 25 -1.234 -5.191 -7.897 1.00 3.21 C ATOM 239 CZ3 TRP A 25 -2.860 -6.939 -8.254 1.00 43.43 C ATOM 240 CH2 TRP A 25 -1.580 -6.399 -8.438 1.00 44.22 C ATOM 0 H TRP A 25 -5.134 -2.070 -3.959 1.00 64.21 H new ATOM 0 HA TRP A 25 -6.659 -4.605 -3.844 1.00 45.13 H new ATOM 0 HB2 TRP A 25 -6.028 -5.164 -5.991 1.00 20.14 H new ATOM 0 HB3 TRP A 25 -6.228 -3.432 -6.173 1.00 20.14 H new ATOM 0 HD1 TRP A 25 -3.577 -2.174 -5.332 1.00 4.14 H new ATOM 0 HE1 TRP A 25 -1.319 -2.696 -6.479 1.00 51.11 H new ATOM 0 HE3 TRP A 25 -4.803 -6.692 -7.381 1.00 71.34 H new ATOM 0 HZ2 TRP A 25 -0.247 -4.777 -8.040 1.00 3.21 H new ATOM 0 HZ3 TRP A 25 -3.101 -7.895 -8.694 1.00 43.43 H new ATOM 0 HH2 TRP A 25 -0.852 -6.947 -9.018 1.00 44.22 H new ATOM 251 N LEU A 26 -4.347 -4.252 -2.217 1.00 21.04 N ATOM 252 CA LEU A 26 -3.216 -4.743 -1.439 1.00 52.41 C ATOM 253 C LEU A 26 -3.471 -4.577 0.056 1.00 0.23 C ATOM 254 O LEU A 26 -4.279 -3.753 0.485 1.00 22.11 O ATOM 255 CB LEU A 26 -1.938 -4.003 -1.836 1.00 52.51 C ATOM 256 CG LEU A 26 -1.994 -2.477 -1.754 1.00 31.53 C ATOM 257 CD1 LEU A 26 -0.637 -1.913 -1.363 1.00 10.05 C ATOM 258 CD2 LEU A 26 -2.455 -1.889 -3.080 1.00 14.01 C ATOM 0 H LEU A 26 -4.947 -3.594 -1.720 1.00 21.04 H new ATOM 0 HA LEU A 26 -3.094 -5.805 -1.652 1.00 52.41 H new ATOM 0 HB2 LEU A 26 -1.127 -4.352 -1.197 1.00 52.51 H new ATOM 0 HB3 LEU A 26 -1.682 -4.283 -2.858 1.00 52.51 H new ATOM 0 HG LEU A 26 -2.715 -2.200 -0.985 1.00 31.53 H new ATOM 0 HD11 LEU A 26 -0.696 -0.826 -1.310 1.00 10.05 H new ATOM 0 HD12 LEU A 26 -0.345 -2.309 -0.390 1.00 10.05 H new ATOM 0 HD13 LEU A 26 0.105 -2.200 -2.109 1.00 10.05 H new ATOM 0 HD21 LEU A 26 -2.489 -0.802 -3.004 1.00 14.01 H new ATOM 0 HD22 LEU A 26 -1.758 -2.176 -3.867 1.00 14.01 H new ATOM 0 HD23 LEU A 26 -3.449 -2.267 -3.320 1.00 14.01 H new ATOM 270 N PRO A 27 -2.763 -5.375 0.869 1.00 45.44 N ATOM 271 CA PRO A 27 -2.894 -5.332 2.330 1.00 72.22 C ATOM 272 C PRO A 27 -2.320 -4.052 2.925 1.00 52.33 C ATOM 273 O PRO A 27 -2.063 -3.082 2.212 1.00 24.23 O ATOM 274 CB PRO A 27 -2.086 -6.547 2.793 1.00 72.44 C ATOM 275 CG PRO A 27 -1.097 -6.782 1.704 1.00 53.14 C ATOM 276 CD PRO A 27 -1.782 -6.380 0.428 1.00 12.23 C ATOM 0 HA PRO A 27 -3.937 -5.350 2.648 1.00 72.22 H new ATOM 0 HB2 PRO A 27 -1.589 -6.353 3.744 1.00 72.44 H new ATOM 0 HB3 PRO A 27 -2.727 -7.416 2.940 1.00 72.44 H new ATOM 0 HG2 PRO A 27 -0.194 -6.194 1.864 1.00 53.14 H new ATOM 0 HG3 PRO A 27 -0.794 -7.829 1.671 1.00 53.14 H new ATOM 0 HD2 PRO A 27 -1.077 -5.965 -0.293 1.00 12.23 H new ATOM 0 HD3 PRO A 27 -2.266 -7.230 -0.053 1.00 12.23 H new ATOM 284 N THR A 28 -2.118 -4.056 4.240 1.00 3.34 N ATOM 285 CA THR A 28 -1.574 -2.893 4.933 1.00 31.31 C ATOM 286 C THR A 28 -0.227 -2.486 4.349 1.00 75.22 C ATOM 287 O THR A 28 0.268 -1.390 4.612 1.00 74.42 O ATOM 288 CB THR A 28 -1.407 -3.165 6.440 1.00 74.50 C ATOM 289 OG1 THR A 28 -0.463 -4.222 6.645 1.00 35.34 O ATOM 290 CG2 THR A 28 -2.738 -3.539 7.073 1.00 44.40 C ATOM 0 H THR A 28 -2.323 -4.851 4.846 1.00 3.34 H new ATOM 0 HA THR A 28 -2.287 -2.080 4.795 1.00 31.31 H new ATOM 0 HB THR A 28 -1.041 -2.254 6.913 1.00 74.50 H new ATOM 0 HG1 THR A 28 -0.361 -4.388 7.605 1.00 35.34 H new ATOM 0 HG21 THR A 28 -2.595 -3.726 8.137 1.00 44.40 H new ATOM 0 HG22 THR A 28 -3.446 -2.721 6.941 1.00 44.40 H new ATOM 0 HG23 THR A 28 -3.128 -4.438 6.596 1.00 44.40 H new ATOM 298 N TRP A 29 0.362 -3.374 3.555 1.00 62.41 N ATOM 299 CA TRP A 29 1.653 -3.105 2.933 1.00 71.31 C ATOM 300 C TRP A 29 1.559 -1.925 1.972 1.00 54.13 C ATOM 301 O TRP A 29 1.276 -2.099 0.786 1.00 21.50 O ATOM 302 CB TRP A 29 2.152 -4.346 2.189 1.00 52.11 C ATOM 303 CG TRP A 29 2.446 -5.503 3.096 1.00 32.53 C ATOM 304 CD1 TRP A 29 1.698 -5.921 4.160 1.00 54.11 C ATOM 305 CD2 TRP A 29 3.567 -6.390 3.016 1.00 43.42 C ATOM 306 NE1 TRP A 29 2.288 -7.013 4.748 1.00 73.44 N ATOM 307 CE2 TRP A 29 3.436 -7.321 4.065 1.00 64.34 C ATOM 308 CE3 TRP A 29 4.668 -6.489 2.162 1.00 12.41 C ATOM 309 CZ2 TRP A 29 4.365 -8.336 4.280 1.00 61.34 C ATOM 310 CZ3 TRP A 29 5.589 -7.496 2.377 1.00 75.01 C ATOM 311 CH2 TRP A 29 5.433 -8.409 3.428 1.00 2.00 C ATOM 0 H TRP A 29 -0.034 -4.286 3.327 1.00 62.41 H new ATOM 0 HA TRP A 29 2.362 -2.852 3.721 1.00 71.31 H new ATOM 0 HB2 TRP A 29 1.403 -4.648 1.457 1.00 52.11 H new ATOM 0 HB3 TRP A 29 3.054 -4.090 1.634 1.00 52.11 H new ATOM 0 HD1 TRP A 29 0.778 -5.461 4.490 1.00 54.11 H new ATOM 0 HE1 TRP A 29 1.930 -7.514 5.561 1.00 73.44 H new ATOM 0 HE3 TRP A 29 4.797 -5.791 1.348 1.00 12.41 H new ATOM 0 HZ2 TRP A 29 4.247 -9.040 5.090 1.00 61.34 H new ATOM 0 HZ3 TRP A 29 6.444 -7.581 1.723 1.00 75.01 H new ATOM 0 HH2 TRP A 29 6.170 -9.186 3.568 1.00 2.00 H new ATOM 322 N CYS A 30 1.800 -0.726 2.490 1.00 5.11 N ATOM 323 CA CYS A 30 1.742 0.484 1.677 1.00 24.44 C ATOM 324 C CYS A 30 2.667 1.560 2.237 1.00 32.21 C ATOM 325 O CYS A 30 2.226 2.542 2.836 1.00 74.54 O ATOM 326 CB CYS A 30 0.308 1.011 1.611 1.00 25.43 C ATOM 327 SG CYS A 30 -0.020 2.083 0.193 1.00 24.41 S ATOM 0 H CYS A 30 2.037 -0.565 3.469 1.00 5.11 H new ATOM 0 HA CYS A 30 2.075 0.232 0.670 1.00 24.44 H new ATOM 0 HB2 CYS A 30 -0.378 0.164 1.579 1.00 25.43 H new ATOM 0 HB3 CYS A 30 0.092 1.562 2.527 1.00 25.43 H new ATOM 0 HG CYS A 30 0.778 3.109 0.231 1.00 24.41 H new ATOM 333 N PRO A 31 3.980 1.372 2.040 1.00 13.41 N ATOM 334 CA PRO A 31 4.995 2.315 2.518 1.00 2.23 C ATOM 335 C PRO A 31 4.969 3.634 1.751 1.00 43.14 C ATOM 336 O PRO A 31 5.855 3.912 0.943 1.00 44.40 O ATOM 337 CB PRO A 31 6.312 1.578 2.267 1.00 62.12 C ATOM 338 CG PRO A 31 6.011 0.634 1.154 1.00 52.01 C ATOM 339 CD PRO A 31 4.576 0.225 1.334 1.00 30.21 C ATOM 0 HA PRO A 31 4.836 2.589 3.561 1.00 2.23 H new ATOM 0 HB2 PRO A 31 7.108 2.271 1.994 1.00 62.12 H new ATOM 0 HB3 PRO A 31 6.644 1.046 3.158 1.00 62.12 H new ATOM 0 HG2 PRO A 31 6.162 1.111 0.186 1.00 52.01 H new ATOM 0 HG3 PRO A 31 6.671 -0.233 1.188 1.00 52.01 H new ATOM 0 HD2 PRO A 31 4.087 0.044 0.377 1.00 30.21 H new ATOM 0 HD3 PRO A 31 4.490 -0.693 1.915 1.00 30.21 H new ATOM 347 N THR A 32 3.945 4.443 2.010 1.00 15.04 N ATOM 348 CA THR A 32 3.804 5.732 1.343 1.00 63.25 C ATOM 349 C THR A 32 4.225 6.874 2.260 1.00 72.14 C ATOM 350 O THR A 32 3.636 7.955 2.233 1.00 75.32 O ATOM 351 CB THR A 32 2.353 5.968 0.882 1.00 74.30 C ATOM 352 OG1 THR A 32 1.803 4.756 0.354 1.00 64.05 O ATOM 353 CG2 THR A 32 2.293 7.060 -0.175 1.00 11.14 C ATOM 0 H THR A 32 3.203 4.228 2.676 1.00 15.04 H new ATOM 0 HA THR A 32 4.457 5.711 0.471 1.00 63.25 H new ATOM 0 HB THR A 32 1.768 6.286 1.745 1.00 74.30 H new ATOM 0 HG1 THR A 32 0.945 4.948 -0.079 1.00 64.05 H new ATOM 0 HG21 THR A 32 1.259 7.209 -0.486 1.00 11.14 H new ATOM 0 HG22 THR A 32 2.685 7.989 0.239 1.00 11.14 H new ATOM 0 HG23 THR A 32 2.892 6.765 -1.037 1.00 11.14 H new ATOM 361 N SER A 33 5.250 6.628 3.071 1.00 50.31 N ATOM 362 CA SER A 33 5.749 7.637 3.999 1.00 50.34 C ATOM 363 C SER A 33 4.698 7.973 5.053 1.00 75.23 C ATOM 364 O SER A 33 3.654 8.547 4.745 1.00 24.51 O ATOM 365 CB SER A 33 6.151 8.903 3.241 1.00 52.43 C ATOM 366 OG SER A 33 7.472 9.297 3.571 1.00 22.22 O ATOM 0 H SER A 33 5.750 5.740 3.104 1.00 50.31 H new ATOM 0 HA SER A 33 6.626 7.230 4.503 1.00 50.34 H new ATOM 0 HB2 SER A 33 6.078 8.727 2.168 1.00 52.43 H new ATOM 0 HB3 SER A 33 5.457 9.709 3.480 1.00 52.43 H new ATOM 0 HG SER A 33 7.445 9.968 4.285 1.00 22.22 H new ATOM 372 N THR A 34 4.983 7.610 6.300 1.00 31.02 N ATOM 373 CA THR A 34 4.064 7.872 7.400 1.00 65.42 C ATOM 374 C THR A 34 4.423 9.166 8.121 1.00 50.31 C ATOM 375 O THR A 34 4.146 9.322 9.311 1.00 71.11 O ATOM 376 CB THR A 34 4.061 6.714 8.417 1.00 41.23 C ATOM 377 OG1 THR A 34 4.208 5.464 7.736 1.00 54.25 O ATOM 378 CG2 THR A 34 2.773 6.708 9.226 1.00 72.34 C ATOM 0 H THR A 34 5.843 7.134 6.573 1.00 31.02 H new ATOM 0 HA THR A 34 3.069 7.967 6.965 1.00 65.42 H new ATOM 0 HB THR A 34 4.899 6.856 9.099 1.00 41.23 H new ATOM 0 HG1 THR A 34 3.516 4.841 8.042 1.00 54.25 H new ATOM 0 HG21 THR A 34 2.794 5.882 9.937 1.00 72.34 H new ATOM 0 HG22 THR A 34 2.678 7.650 9.766 1.00 72.34 H new ATOM 0 HG23 THR A 34 1.922 6.588 8.555 1.00 72.34 H new ATOM 386 N SER A 35 5.040 10.091 7.394 1.00 53.45 N ATOM 387 CA SER A 35 5.441 11.372 7.967 1.00 60.41 C ATOM 388 C SER A 35 4.236 12.108 8.546 1.00 31.00 C ATOM 389 O SER A 35 3.110 11.611 8.502 1.00 72.13 O ATOM 390 CB SER A 35 6.120 12.238 6.905 1.00 0.34 C ATOM 391 OG SER A 35 6.724 11.438 5.903 1.00 53.33 O ATOM 0 H SER A 35 5.274 9.978 6.407 1.00 53.45 H new ATOM 0 HA SER A 35 6.148 11.177 8.773 1.00 60.41 H new ATOM 0 HB2 SER A 35 5.386 12.903 6.450 1.00 0.34 H new ATOM 0 HB3 SER A 35 6.874 12.869 7.374 1.00 0.34 H new ATOM 0 HG SER A 35 7.149 12.016 5.235 1.00 53.33 H new ATOM 397 N HIS A 36 4.482 13.296 9.088 1.00 41.11 N ATOM 398 CA HIS A 36 3.417 14.103 9.676 1.00 13.42 C ATOM 399 C HIS A 36 3.953 15.456 10.136 1.00 61.13 C ATOM 400 O HIS A 36 3.664 16.488 9.530 1.00 22.23 O ATOM 401 CB HIS A 36 2.781 13.365 10.854 1.00 12.10 C ATOM 402 CG HIS A 36 1.771 14.184 11.598 1.00 52.25 C ATOM 403 ND1 HIS A 36 1.746 14.279 12.974 1.00 53.52 N ATOM 404 CD2 HIS A 36 0.749 14.950 11.151 1.00 74.15 C ATOM 405 CE1 HIS A 36 0.751 15.066 13.340 1.00 64.32 C ATOM 406 NE2 HIS A 36 0.130 15.487 12.253 1.00 73.42 N ATOM 0 H HIS A 36 5.408 13.722 9.133 1.00 41.11 H new ATOM 0 HA HIS A 36 2.658 14.273 8.912 1.00 13.42 H new ATOM 0 HB2 HIS A 36 2.302 12.457 10.488 1.00 12.10 H new ATOM 0 HB3 HIS A 36 3.565 13.055 11.544 1.00 12.10 H new ATOM 0 HD2 HIS A 36 0.472 15.109 10.119 1.00 74.15 H new ATOM 0 HE1 HIS A 36 0.489 15.322 14.356 1.00 64.32 H new ATOM 0 HE2 HIS A 36 -0.678 16.110 12.235 1.00 73.42 H new ATOM 414 N LEU A 37 4.733 15.443 11.212 1.00 20.22 N ATOM 415 CA LEU A 37 5.309 16.668 11.753 1.00 5.43 C ATOM 416 C LEU A 37 6.508 17.120 10.926 1.00 40.03 C ATOM 417 O LEU A 37 7.633 17.177 11.423 1.00 42.42 O ATOM 418 CB LEU A 37 5.729 16.457 13.210 1.00 33.40 C ATOM 419 CG LEU A 37 4.760 15.655 14.078 1.00 44.04 C ATOM 420 CD1 LEU A 37 5.220 14.211 14.197 1.00 60.42 C ATOM 421 CD2 LEU A 37 4.628 16.289 15.455 1.00 51.45 C ATOM 0 H LEU A 37 4.981 14.598 11.726 1.00 20.22 H new ATOM 0 HA LEU A 37 4.548 17.447 11.709 1.00 5.43 H new ATOM 0 HB2 LEU A 37 6.696 15.953 13.219 1.00 33.40 H new ATOM 0 HB3 LEU A 37 5.874 17.434 13.670 1.00 33.40 H new ATOM 0 HG LEU A 37 3.781 15.665 13.600 1.00 44.04 H new ATOM 0 HD11 LEU A 37 4.518 13.655 14.819 1.00 60.42 H new ATOM 0 HD12 LEU A 37 5.263 13.760 13.206 1.00 60.42 H new ATOM 0 HD13 LEU A 37 6.210 14.181 14.652 1.00 60.42 H new ATOM 0 HD21 LEU A 37 3.934 15.705 16.060 1.00 51.45 H new ATOM 0 HD22 LEU A 37 5.604 16.310 15.941 1.00 51.45 H new ATOM 0 HD23 LEU A 37 4.252 17.307 15.352 1.00 51.45 H new ATOM 433 N LYS A 38 6.260 17.443 9.662 1.00 71.42 N ATOM 434 CA LYS A 38 7.317 17.892 8.764 1.00 4.41 C ATOM 435 C LYS A 38 8.045 19.100 9.346 1.00 32.24 C ATOM 436 O LYS A 38 7.464 19.885 10.095 1.00 55.32 O ATOM 437 CB LYS A 38 6.736 18.245 7.393 1.00 21.21 C ATOM 438 CG LYS A 38 5.899 19.513 7.395 1.00 10.43 C ATOM 439 CD LYS A 38 5.356 19.825 6.011 1.00 33.52 C ATOM 440 CE LYS A 38 4.367 20.979 6.047 1.00 14.13 C ATOM 441 NZ LYS A 38 3.113 20.660 5.310 1.00 42.21 N ATOM 0 H LYS A 38 5.334 17.402 9.235 1.00 71.42 H new ATOM 0 HA LYS A 38 8.032 17.078 8.648 1.00 4.41 H new ATOM 0 HB2 LYS A 38 7.553 18.360 6.680 1.00 21.21 H new ATOM 0 HB3 LYS A 38 6.122 17.415 7.043 1.00 21.21 H new ATOM 0 HG2 LYS A 38 5.071 19.402 8.095 1.00 10.43 H new ATOM 0 HG3 LYS A 38 6.504 20.349 7.746 1.00 10.43 H new ATOM 0 HD2 LYS A 38 6.181 20.072 5.343 1.00 33.52 H new ATOM 0 HD3 LYS A 38 4.869 18.940 5.602 1.00 33.52 H new ATOM 0 HE2 LYS A 38 4.128 21.220 7.083 1.00 14.13 H new ATOM 0 HE3 LYS A 38 4.828 21.866 5.612 1.00 14.13 H new ATOM 0 HZ1 LYS A 38 2.466 21.472 5.359 1.00 42.21 H new ATOM 0 HZ2 LYS A 38 3.337 20.455 4.315 1.00 42.21 H new ATOM 0 HZ3 LYS A 38 2.659 19.829 5.741 1.00 42.21 H new ATOM 455 N GLU A 39 9.319 19.244 8.992 1.00 24.13 N ATOM 456 CA GLU A 39 10.125 20.358 9.478 1.00 52.13 C ATOM 457 C GLU A 39 9.697 21.667 8.822 1.00 61.51 C ATOM 458 O GLU A 39 8.928 21.669 7.862 1.00 22.23 O ATOM 459 CB GLU A 39 11.609 20.099 9.207 1.00 21.44 C ATOM 460 CG GLU A 39 12.528 20.626 10.297 1.00 65.44 C ATOM 461 CD GLU A 39 13.328 21.834 9.853 1.00 32.54 C ATOM 462 OE1 GLU A 39 13.950 21.769 8.772 1.00 30.11 O ATOM 463 OE2 GLU A 39 13.331 22.844 10.586 1.00 12.34 O ATOM 0 H GLU A 39 9.814 18.604 8.371 1.00 24.13 H new ATOM 0 HA GLU A 39 9.969 20.444 10.553 1.00 52.13 H new ATOM 0 HB2 GLU A 39 11.768 19.026 9.097 1.00 21.44 H new ATOM 0 HB3 GLU A 39 11.882 20.561 8.258 1.00 21.44 H new ATOM 0 HG2 GLU A 39 11.934 20.890 11.172 1.00 65.44 H new ATOM 0 HG3 GLU A 39 13.212 19.835 10.604 1.00 65.44 H new ATOM 470 N ALA A 40 10.201 22.778 9.348 1.00 22.43 N ATOM 471 CA ALA A 40 9.872 24.094 8.813 1.00 60.13 C ATOM 472 C ALA A 40 8.375 24.366 8.906 1.00 22.21 C ATOM 473 O ALA A 40 7.810 25.067 8.067 1.00 63.21 O ATOM 474 CB ALA A 40 10.344 24.211 7.371 1.00 71.34 C ATOM 0 H ALA A 40 10.839 22.793 10.144 1.00 22.43 H new ATOM 0 HA ALA A 40 10.388 24.843 9.414 1.00 60.13 H new ATOM 0 HB1 ALA A 40 10.092 25.198 6.985 1.00 71.34 H new ATOM 0 HB2 ALA A 40 11.424 24.070 7.329 1.00 71.34 H new ATOM 0 HB3 ALA A 40 9.855 23.448 6.765 1.00 71.34 H new ATOM 480 N GLU A 41 7.738 23.806 9.930 1.00 12.35 N ATOM 481 CA GLU A 41 6.305 23.988 10.129 1.00 4.41 C ATOM 482 C GLU A 41 6.021 25.286 10.880 1.00 44.40 C ATOM 483 O GLU A 41 6.916 26.106 11.083 1.00 51.01 O ATOM 484 CB GLU A 41 5.720 22.803 10.899 1.00 60.14 C ATOM 485 CG GLU A 41 4.552 22.136 10.193 1.00 72.55 C ATOM 486 CD GLU A 41 3.807 21.163 11.088 1.00 11.55 C ATOM 487 OE1 GLU A 41 4.363 20.775 12.136 1.00 15.31 O ATOM 488 OE2 GLU A 41 2.666 20.793 10.740 1.00 42.30 O ATOM 0 H GLU A 41 8.191 23.223 10.634 1.00 12.35 H new ATOM 0 HA GLU A 41 5.832 24.044 9.148 1.00 4.41 H new ATOM 0 HB2 GLU A 41 6.504 22.064 11.063 1.00 60.14 H new ATOM 0 HB3 GLU A 41 5.393 23.144 11.881 1.00 60.14 H new ATOM 0 HG2 GLU A 41 3.861 22.901 9.840 1.00 72.55 H new ATOM 0 HG3 GLU A 41 4.918 21.607 9.313 1.00 72.55 H new ATOM 495 N GLU A 42 4.769 25.464 11.290 1.00 43.41 N ATOM 496 CA GLU A 42 4.367 26.662 12.017 1.00 2.10 C ATOM 497 C GLU A 42 5.281 26.904 13.216 1.00 34.25 C ATOM 498 O GLU A 42 5.745 25.962 13.858 1.00 64.23 O ATOM 499 CB GLU A 42 2.915 26.538 12.486 1.00 11.23 C ATOM 500 CG GLU A 42 2.485 27.647 13.431 1.00 64.53 C ATOM 501 CD GLU A 42 0.978 27.808 13.493 1.00 71.21 C ATOM 502 OE1 GLU A 42 0.265 26.896 13.026 1.00 32.43 O ATOM 503 OE2 GLU A 42 0.513 28.846 14.007 1.00 25.24 O ATOM 0 H GLU A 42 4.016 24.794 11.131 1.00 43.41 H new ATOM 0 HA GLU A 42 4.452 27.512 11.340 1.00 2.10 H new ATOM 0 HB2 GLU A 42 2.259 26.539 11.615 1.00 11.23 H new ATOM 0 HB3 GLU A 42 2.783 25.577 12.983 1.00 11.23 H new ATOM 0 HG2 GLU A 42 2.866 27.436 14.430 1.00 64.53 H new ATOM 0 HG3 GLU A 42 2.934 28.587 13.111 1.00 64.53 H new ATOM 510 N LYS A 43 5.537 28.174 13.510 1.00 5.14 N ATOM 511 CA LYS A 43 6.393 28.543 14.630 1.00 54.54 C ATOM 512 C LYS A 43 5.933 27.863 15.915 1.00 65.41 C ATOM 513 O LYS A 43 4.781 28.041 16.310 1.00 34.23 O ATOM 514 CB LYS A 43 6.399 30.062 14.817 1.00 52.14 C ATOM 515 CG LYS A 43 5.020 30.650 15.059 1.00 61.44 C ATOM 516 CD LYS A 43 4.799 30.965 16.529 1.00 1.11 C ATOM 517 CE LYS A 43 3.321 31.134 16.847 1.00 72.22 C ATOM 518 NZ LYS A 43 2.732 29.891 17.420 1.00 4.35 N ATOM 0 H LYS A 43 5.163 28.966 12.987 1.00 5.14 H new ATOM 0 HA LYS A 43 7.405 28.207 14.406 1.00 54.54 H new ATOM 0 HB2 LYS A 43 7.045 30.314 15.658 1.00 52.14 H new ATOM 0 HB3 LYS A 43 6.833 30.527 13.932 1.00 52.14 H new ATOM 0 HG2 LYS A 43 4.902 31.559 14.469 1.00 61.44 H new ATOM 0 HG3 LYS A 43 4.259 29.948 14.718 1.00 61.44 H new ATOM 0 HD2 LYS A 43 5.214 30.164 17.140 1.00 1.11 H new ATOM 0 HD3 LYS A 43 5.335 31.877 16.791 1.00 1.11 H new ATOM 0 HE2 LYS A 43 3.193 31.955 17.552 1.00 72.22 H new ATOM 0 HE3 LYS A 43 2.783 31.406 15.939 1.00 72.22 H new ATOM 0 HZ1 LYS A 43 1.767 29.763 17.053 1.00 4.35 H new ATOM 0 HZ2 LYS A 43 3.316 29.074 17.151 1.00 4.35 H new ATOM 0 HZ3 LYS A 43 2.700 29.968 18.457 1.00 4.35 H new TER 532 LYS A 43