USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=12 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 -145:sc= -0.066 (180deg=-1.36) USER MOD Single : A 9 SER OG : rot 54:sc= 0.00624 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -106:sc= 1.25 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 USER MOD Single : A 33 SER OG : rot 25:sc= -0.14 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.502 X(o=-0.5,f=-0.42) USER MOD Single : A 38 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0218) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 5 -6.302 -11.273 19.865 1.00 73.21 N ATOM 2 CA GLY A 5 -4.869 -11.059 19.942 1.00 73.40 C ATOM 3 C GLY A 5 -4.432 -9.797 19.225 1.00 1.23 C ATOM 4 O GLY A 5 -4.980 -9.447 18.181 1.00 71.11 O ATOM 0 HA2 GLY A 5 -4.569 -11.001 20.988 1.00 73.40 H new ATOM 0 HA3 GLY A 5 -4.353 -11.916 19.509 1.00 73.40 H new ATOM 8 N ALA A 6 -3.444 -9.111 19.789 1.00 42.44 N ATOM 9 CA ALA A 6 -2.933 -7.881 19.197 1.00 41.03 C ATOM 10 C ALA A 6 -1.734 -8.161 18.296 1.00 24.15 C ATOM 11 O ALA A 6 -1.167 -9.253 18.323 1.00 22.05 O ATOM 12 CB ALA A 6 -2.557 -6.888 20.286 1.00 43.42 C ATOM 0 H ALA A 6 -2.981 -9.386 20.655 1.00 42.44 H new ATOM 0 HA ALA A 6 -3.722 -7.448 18.582 1.00 41.03 H new ATOM 0 HB1 ALA A 6 -2.177 -5.974 19.830 1.00 43.42 H new ATOM 0 HB2 ALA A 6 -3.437 -6.655 20.886 1.00 43.42 H new ATOM 0 HB3 ALA A 6 -1.787 -7.322 20.924 1.00 43.42 H new ATOM 18 N MET A 7 -1.354 -7.168 17.499 1.00 31.31 N ATOM 19 CA MET A 7 -0.222 -7.309 16.590 1.00 0.04 C ATOM 20 C MET A 7 0.279 -5.943 16.131 1.00 32.45 C ATOM 21 O MET A 7 -0.363 -4.921 16.375 1.00 63.34 O ATOM 22 CB MET A 7 -0.616 -8.155 15.378 1.00 4.33 C ATOM 23 CG MET A 7 -0.257 -9.625 15.521 1.00 31.33 C ATOM 24 SD MET A 7 -1.677 -10.712 15.289 1.00 14.11 S ATOM 25 CE MET A 7 -1.467 -11.840 16.664 1.00 34.42 C ATOM 0 H MET A 7 -1.813 -6.258 17.464 1.00 31.31 H new ATOM 0 HA MET A 7 0.583 -7.810 17.127 1.00 0.04 H new ATOM 0 HB2 MET A 7 -1.690 -8.066 15.217 1.00 4.33 H new ATOM 0 HB3 MET A 7 -0.126 -7.754 14.491 1.00 4.33 H new ATOM 0 HG2 MET A 7 0.513 -9.879 14.793 1.00 31.33 H new ATOM 0 HG3 MET A 7 0.169 -9.796 16.509 1.00 31.33 H new ATOM 0 HE1 MET A 7 -1.792 -12.838 16.369 1.00 34.42 H new ATOM 0 HE2 MET A 7 -0.416 -11.871 16.952 1.00 34.42 H new ATOM 0 HE3 MET A 7 -2.065 -11.499 17.509 1.00 34.42 H new ATOM 35 N GLY A 8 1.429 -5.933 15.464 1.00 64.11 N ATOM 36 CA GLY A 8 1.996 -4.687 14.982 1.00 62.51 C ATOM 37 C GLY A 8 2.929 -4.893 13.805 1.00 53.41 C ATOM 38 O GLY A 8 3.070 -6.007 13.303 1.00 51.33 O ATOM 0 H GLY A 8 1.978 -6.765 15.249 1.00 64.11 H new ATOM 0 HA2 GLY A 8 1.190 -4.014 14.690 1.00 62.51 H new ATOM 0 HA3 GLY A 8 2.540 -4.201 15.792 1.00 62.51 H new ATOM 42 N SER A 9 3.568 -3.814 13.363 1.00 15.45 N ATOM 43 CA SER A 9 4.487 -3.878 12.234 1.00 72.21 C ATOM 44 C SER A 9 5.282 -2.583 12.104 1.00 25.22 C ATOM 45 O SER A 9 5.140 -1.670 12.919 1.00 61.14 O ATOM 46 CB SER A 9 3.720 -4.150 10.938 1.00 33.14 C ATOM 47 OG SER A 9 4.043 -5.425 10.411 1.00 11.54 O ATOM 0 H SER A 9 3.465 -2.885 13.771 1.00 15.45 H new ATOM 0 HA SER A 9 5.185 -4.696 12.414 1.00 72.21 H new ATOM 0 HB2 SER A 9 2.648 -4.093 11.127 1.00 33.14 H new ATOM 0 HB3 SER A 9 3.956 -3.379 10.204 1.00 33.14 H new ATOM 0 HG SER A 9 3.905 -6.108 11.100 1.00 11.54 H new ATOM 53 N VAL A 10 6.122 -2.511 11.076 1.00 12.23 N ATOM 54 CA VAL A 10 6.940 -1.327 10.839 1.00 30.42 C ATOM 55 C VAL A 10 6.859 -0.886 9.382 1.00 71.14 C ATOM 56 O VAL A 10 6.750 -1.715 8.477 1.00 1.34 O ATOM 57 CB VAL A 10 8.414 -1.581 11.206 1.00 22.33 C ATOM 58 CG1 VAL A 10 9.244 -0.326 10.983 1.00 25.12 C ATOM 59 CG2 VAL A 10 8.530 -2.059 12.646 1.00 31.34 C ATOM 0 H VAL A 10 6.254 -3.258 10.394 1.00 12.23 H new ATOM 0 HA VAL A 10 6.545 -0.536 11.477 1.00 30.42 H new ATOM 0 HB VAL A 10 8.803 -2.364 10.555 1.00 22.33 H new ATOM 0 HG11 VAL A 10 10.283 -0.525 11.248 1.00 25.12 H new ATOM 0 HG12 VAL A 10 9.186 -0.033 9.935 1.00 25.12 H new ATOM 0 HG13 VAL A 10 8.859 0.481 11.607 1.00 25.12 H new ATOM 0 HG21 VAL A 10 9.578 -2.234 12.888 1.00 31.34 H new ATOM 0 HG22 VAL A 10 8.125 -1.300 13.315 1.00 31.34 H new ATOM 0 HG23 VAL A 10 7.970 -2.986 12.768 1.00 31.34 H new ATOM 69 N ASP A 11 6.914 0.423 9.162 1.00 34.40 N ATOM 70 CA ASP A 11 6.848 0.974 7.813 1.00 2.33 C ATOM 71 C ASP A 11 8.049 0.528 6.986 1.00 55.33 C ATOM 72 O ASP A 11 9.154 0.380 7.506 1.00 62.24 O ATOM 73 CB ASP A 11 6.789 2.502 7.867 1.00 72.32 C ATOM 74 CG ASP A 11 5.503 3.009 8.490 1.00 14.13 C ATOM 75 OD1 ASP A 11 5.180 2.580 9.617 1.00 11.01 O ATOM 76 OD2 ASP A 11 4.819 3.835 7.850 1.00 41.33 O ATOM 0 H ASP A 11 7.004 1.122 9.899 1.00 34.40 H new ATOM 0 HA ASP A 11 5.942 0.599 7.337 1.00 2.33 H new ATOM 0 HB2 ASP A 11 7.638 2.876 8.439 1.00 72.32 H new ATOM 0 HB3 ASP A 11 6.883 2.902 6.858 1.00 72.32 H new ATOM 81 N SER A 12 7.824 0.316 5.692 1.00 21.02 N ATOM 82 CA SER A 12 8.887 -0.118 4.793 1.00 33.20 C ATOM 83 C SER A 12 9.168 0.943 3.733 1.00 51.12 C ATOM 84 O SER A 12 10.256 0.991 3.161 1.00 53.14 O ATOM 85 CB SER A 12 8.506 -1.438 4.120 1.00 64.31 C ATOM 86 OG SER A 12 9.405 -2.472 4.482 1.00 22.13 O ATOM 0 H SER A 12 6.916 0.438 5.244 1.00 21.02 H new ATOM 0 HA SER A 12 9.791 -0.266 5.383 1.00 33.20 H new ATOM 0 HB2 SER A 12 7.492 -1.717 4.406 1.00 64.31 H new ATOM 0 HB3 SER A 12 8.508 -1.312 3.037 1.00 64.31 H new ATOM 0 HG SER A 12 9.139 -3.306 4.041 1.00 22.13 H new ATOM 92 N ALA A 13 8.178 1.793 3.478 1.00 73.20 N ATOM 93 CA ALA A 13 8.318 2.854 2.489 1.00 51.32 C ATOM 94 C ALA A 13 8.590 2.281 1.103 1.00 72.33 C ATOM 95 O ALA A 13 9.719 1.908 0.785 1.00 64.24 O ATOM 96 CB ALA A 13 9.430 3.809 2.895 1.00 42.43 C ATOM 0 H ALA A 13 7.271 1.767 3.943 1.00 73.20 H new ATOM 0 HA ALA A 13 7.378 3.404 2.447 1.00 51.32 H new ATOM 0 HB1 ALA A 13 9.524 4.597 2.148 1.00 42.43 H new ATOM 0 HB2 ALA A 13 9.194 4.253 3.862 1.00 42.43 H new ATOM 0 HB3 ALA A 13 10.371 3.263 2.967 1.00 42.43 H new ATOM 102 N ASP A 14 7.549 2.213 0.281 1.00 14.10 N ATOM 103 CA ASP A 14 7.676 1.685 -1.073 1.00 32.42 C ATOM 104 C ASP A 14 7.003 2.610 -2.082 1.00 35.15 C ATOM 105 O ASP A 14 7.607 2.998 -3.081 1.00 14.35 O ATOM 106 CB ASP A 14 7.063 0.286 -1.157 1.00 62.32 C ATOM 107 CG ASP A 14 7.499 -0.463 -2.401 1.00 32.11 C ATOM 108 OD1 ASP A 14 7.316 0.077 -3.511 1.00 53.35 O ATOM 109 OD2 ASP A 14 8.020 -1.589 -2.264 1.00 1.04 O ATOM 0 H ASP A 14 6.607 2.517 0.528 1.00 14.10 H new ATOM 0 HA ASP A 14 8.737 1.624 -1.315 1.00 32.42 H new ATOM 0 HB2 ASP A 14 7.347 -0.286 -0.274 1.00 62.32 H new ATOM 0 HB3 ASP A 14 5.976 0.367 -1.148 1.00 62.32 H new ATOM 114 N ALA A 15 5.748 2.958 -1.814 1.00 21.32 N ATOM 115 CA ALA A 15 4.994 3.838 -2.698 1.00 72.41 C ATOM 116 C ALA A 15 3.627 4.169 -2.107 1.00 64.24 C ATOM 117 O ALA A 15 2.594 3.796 -2.660 1.00 62.25 O ATOM 118 CB ALA A 15 4.837 3.198 -4.069 1.00 54.24 C ATOM 0 H ALA A 15 5.233 2.644 -0.992 1.00 21.32 H new ATOM 0 HA ALA A 15 5.550 4.769 -2.805 1.00 72.41 H new ATOM 0 HB1 ALA A 15 4.272 3.866 -4.720 1.00 54.24 H new ATOM 0 HB2 ALA A 15 5.821 3.017 -4.501 1.00 54.24 H new ATOM 0 HB3 ALA A 15 4.305 2.252 -3.970 1.00 54.24 H new ATOM 124 N GLY A 16 3.630 4.871 -0.978 1.00 51.25 N ATOM 125 CA GLY A 16 2.385 5.240 -0.331 1.00 44.15 C ATOM 126 C GLY A 16 1.418 5.920 -1.279 1.00 70.42 C ATOM 127 O GLY A 16 0.204 5.745 -1.169 1.00 44.52 O ATOM 0 H GLY A 16 4.473 5.191 -0.500 1.00 51.25 H new ATOM 0 HA2 GLY A 16 1.916 4.347 0.083 1.00 44.15 H new ATOM 0 HA3 GLY A 16 2.597 5.906 0.506 1.00 44.15 H new ATOM 131 N GLY A 17 1.955 6.698 -2.214 1.00 74.43 N ATOM 132 CA GLY A 17 1.116 7.395 -3.171 1.00 52.22 C ATOM 133 C GLY A 17 0.189 6.459 -3.919 1.00 54.44 C ATOM 134 O GLY A 17 0.300 5.239 -3.803 1.00 42.42 O ATOM 0 H GLY A 17 2.956 6.858 -2.326 1.00 74.43 H new ATOM 0 HA2 GLY A 17 0.524 8.148 -2.650 1.00 52.22 H new ATOM 0 HA3 GLY A 17 1.747 7.924 -3.885 1.00 52.22 H new ATOM 138 N GLY A 18 -0.732 7.031 -4.689 1.00 41.22 N ATOM 139 CA GLY A 18 -1.671 6.224 -5.447 1.00 50.31 C ATOM 140 C GLY A 18 -2.171 6.931 -6.691 1.00 32.14 C ATOM 141 O GLY A 18 -2.049 8.150 -6.812 1.00 43.41 O ATOM 0 H GLY A 18 -0.845 8.039 -4.801 1.00 41.22 H new ATOM 0 HA2 GLY A 18 -1.192 5.287 -5.733 1.00 50.31 H new ATOM 0 HA3 GLY A 18 -2.520 5.968 -4.813 1.00 50.31 H new ATOM 145 N SER A 19 -2.735 6.166 -7.619 1.00 73.41 N ATOM 146 CA SER A 19 -3.251 6.725 -8.863 1.00 34.44 C ATOM 147 C SER A 19 -4.405 5.884 -9.400 1.00 33.01 C ATOM 148 O SER A 19 -5.347 6.408 -9.993 1.00 45.42 O ATOM 149 CB SER A 19 -2.138 6.812 -9.908 1.00 21.03 C ATOM 150 OG SER A 19 -2.252 5.770 -10.862 1.00 5.51 O ATOM 0 H SER A 19 -2.847 5.156 -7.533 1.00 73.41 H new ATOM 0 HA SER A 19 -3.623 7.728 -8.655 1.00 34.44 H new ATOM 0 HB2 SER A 19 -2.183 7.777 -10.412 1.00 21.03 H new ATOM 0 HB3 SER A 19 -1.167 6.754 -9.416 1.00 21.03 H new ATOM 0 HG SER A 19 -1.530 5.849 -11.520 1.00 5.51 H new ATOM 156 N GLY A 20 -4.323 4.574 -9.188 1.00 30.22 N ATOM 157 CA GLY A 20 -5.365 3.680 -9.657 1.00 31.44 C ATOM 158 C GLY A 20 -5.517 2.455 -8.777 1.00 30.43 C ATOM 159 O GLY A 20 -6.372 2.420 -7.892 1.00 54.41 O ATOM 0 H GLY A 20 -3.553 4.116 -8.700 1.00 30.22 H new ATOM 0 HA2 GLY A 20 -6.312 4.218 -9.692 1.00 31.44 H new ATOM 0 HA3 GLY A 20 -5.139 3.366 -10.676 1.00 31.44 H new ATOM 163 N TRP A 21 -4.689 1.447 -9.021 1.00 64.15 N ATOM 164 CA TRP A 21 -4.736 0.212 -8.245 1.00 11.14 C ATOM 165 C TRP A 21 -4.428 0.481 -6.776 1.00 2.21 C ATOM 166 O TRP A 21 -4.854 -0.267 -5.894 1.00 41.24 O ATOM 167 CB TRP A 21 -3.746 -0.807 -8.808 1.00 61.23 C ATOM 168 CG TRP A 21 -2.543 -0.179 -9.445 1.00 54.03 C ATOM 169 CD1 TRP A 21 -1.807 0.862 -8.956 1.00 62.44 C ATOM 170 CD2 TRP A 21 -1.941 -0.549 -10.690 1.00 62.45 C ATOM 171 NE1 TRP A 21 -0.782 1.159 -9.822 1.00 10.44 N ATOM 172 CE2 TRP A 21 -0.842 0.308 -10.893 1.00 65.42 C ATOM 173 CE3 TRP A 21 -2.221 -1.524 -11.651 1.00 73.12 C ATOM 174 CZ2 TRP A 21 -0.027 0.219 -12.018 1.00 4.55 C ATOM 175 CZ3 TRP A 21 -1.412 -1.610 -12.768 1.00 63.42 C ATOM 176 CH2 TRP A 21 -0.324 -0.743 -12.943 1.00 72.43 C ATOM 0 H TRP A 21 -3.976 1.459 -9.750 1.00 64.15 H new ATOM 0 HA TRP A 21 -5.745 -0.195 -8.317 1.00 11.14 H new ATOM 0 HB2 TRP A 21 -3.419 -1.467 -8.005 1.00 61.23 H new ATOM 0 HB3 TRP A 21 -4.255 -1.429 -9.545 1.00 61.23 H new ATOM 0 HD1 TRP A 21 -2.002 1.376 -8.026 1.00 62.44 H new ATOM 0 HE1 TRP A 21 -0.088 1.895 -9.688 1.00 10.44 H new ATOM 0 HE3 TRP A 21 -3.055 -2.198 -11.523 1.00 73.12 H new ATOM 0 HZ2 TRP A 21 0.811 0.887 -12.155 1.00 4.55 H new ATOM 0 HZ3 TRP A 21 -1.621 -2.358 -13.519 1.00 63.42 H new ATOM 0 HH2 TRP A 21 0.291 -0.837 -13.826 1.00 72.43 H new ATOM 187 N LEU A 22 -3.686 1.553 -6.518 1.00 0.21 N ATOM 188 CA LEU A 22 -3.321 1.921 -5.154 1.00 15.22 C ATOM 189 C LEU A 22 -4.545 2.380 -4.368 1.00 22.33 C ATOM 190 O LEU A 22 -4.434 2.810 -3.219 1.00 53.43 O ATOM 191 CB LEU A 22 -2.266 3.028 -5.169 1.00 21.12 C ATOM 192 CG LEU A 22 -0.876 2.625 -5.664 1.00 75.43 C ATOM 193 CD1 LEU A 22 -0.720 1.112 -5.640 1.00 2.05 C ATOM 194 CD2 LEU A 22 -0.632 3.165 -7.066 1.00 1.13 C ATOM 0 H LEU A 22 -3.326 2.182 -7.235 1.00 0.21 H new ATOM 0 HA LEU A 22 -2.907 1.040 -4.664 1.00 15.22 H new ATOM 0 HB2 LEU A 22 -2.631 3.842 -5.796 1.00 21.12 H new ATOM 0 HB3 LEU A 22 -2.169 3.423 -4.158 1.00 21.12 H new ATOM 0 HG LEU A 22 -0.133 3.058 -4.995 1.00 75.43 H new ATOM 0 HD11 LEU A 22 0.275 0.843 -5.995 1.00 2.05 H new ATOM 0 HD12 LEU A 22 -0.852 0.749 -4.621 1.00 2.05 H new ATOM 0 HD13 LEU A 22 -1.471 0.658 -6.287 1.00 2.05 H new ATOM 0 HD21 LEU A 22 0.362 2.869 -7.402 1.00 1.13 H new ATOM 0 HD22 LEU A 22 -1.381 2.761 -7.747 1.00 1.13 H new ATOM 0 HD23 LEU A 22 -0.702 4.253 -7.054 1.00 1.13 H new ATOM 206 N THR A 23 -5.714 2.284 -4.994 1.00 23.03 N ATOM 207 CA THR A 23 -6.959 2.688 -4.353 1.00 32.44 C ATOM 208 C THR A 23 -7.425 1.641 -3.347 1.00 53.12 C ATOM 209 O THR A 23 -8.576 1.651 -2.913 1.00 52.31 O ATOM 210 CB THR A 23 -8.075 2.919 -5.388 1.00 12.51 C ATOM 211 OG1 THR A 23 -8.218 1.764 -6.222 1.00 40.31 O ATOM 212 CG2 THR A 23 -7.771 4.137 -6.248 1.00 3.41 C ATOM 0 H THR A 23 -5.824 1.930 -5.944 1.00 23.03 H new ATOM 0 HA THR A 23 -6.756 3.624 -3.833 1.00 32.44 H new ATOM 0 HB THR A 23 -9.007 3.096 -4.851 1.00 12.51 H new ATOM 0 HG1 THR A 23 -7.845 1.952 -7.108 1.00 40.31 H new ATOM 0 HG21 THR A 23 -8.573 4.281 -6.972 1.00 3.41 H new ATOM 0 HG22 THR A 23 -7.692 5.020 -5.614 1.00 3.41 H new ATOM 0 HG23 THR A 23 -6.829 3.984 -6.775 1.00 3.41 H new ATOM 220 N GLY A 24 -6.522 0.737 -2.979 1.00 43.44 N ATOM 221 CA GLY A 24 -6.860 -0.305 -2.027 1.00 5.42 C ATOM 222 C GLY A 24 -6.696 -1.696 -2.606 1.00 24.25 C ATOM 223 O GLY A 24 -7.618 -2.509 -2.554 1.00 32.11 O ATOM 0 H GLY A 24 -5.562 0.708 -3.323 1.00 43.44 H new ATOM 0 HA2 GLY A 24 -6.228 -0.205 -1.145 1.00 5.42 H new ATOM 0 HA3 GLY A 24 -7.890 -0.171 -1.698 1.00 5.42 H new ATOM 227 N TRP A 25 -5.520 -1.969 -3.159 1.00 73.12 N ATOM 228 CA TRP A 25 -5.239 -3.272 -3.752 1.00 42.01 C ATOM 229 C TRP A 25 -3.953 -3.862 -3.186 1.00 44.21 C ATOM 230 O TRP A 25 -3.163 -4.468 -3.913 1.00 25.21 O ATOM 231 CB TRP A 25 -5.133 -3.150 -5.273 1.00 53.13 C ATOM 232 CG TRP A 25 -3.738 -2.882 -5.751 1.00 54.22 C ATOM 233 CD1 TRP A 25 -2.918 -1.864 -5.357 1.00 45.24 C ATOM 234 CD2 TRP A 25 -3.002 -3.642 -6.716 1.00 53.25 C ATOM 235 NE1 TRP A 25 -1.715 -1.946 -6.018 1.00 32.55 N ATOM 236 CE2 TRP A 25 -1.741 -3.029 -6.856 1.00 14.10 C ATOM 237 CE3 TRP A 25 -3.284 -4.782 -7.473 1.00 51.11 C ATOM 238 CZ2 TRP A 25 -0.769 -3.517 -7.724 1.00 64.02 C ATOM 239 CZ3 TRP A 25 -2.317 -5.266 -8.334 1.00 30.30 C ATOM 240 CH2 TRP A 25 -1.072 -4.635 -8.454 1.00 25.13 C ATOM 0 H TRP A 25 -4.746 -1.307 -3.209 1.00 73.12 H new ATOM 0 HA TRP A 25 -6.063 -3.942 -3.504 1.00 42.01 H new ATOM 0 HB2 TRP A 25 -5.496 -4.071 -5.730 1.00 53.13 H new ATOM 0 HB3 TRP A 25 -5.787 -2.346 -5.612 1.00 53.13 H new ATOM 0 HD1 TRP A 25 -3.176 -1.106 -4.633 1.00 45.24 H new ATOM 0 HE1 TRP A 25 -0.931 -1.304 -5.903 1.00 32.55 H new ATOM 0 HE3 TRP A 25 -4.240 -5.276 -7.387 1.00 51.11 H new ATOM 0 HZ2 TRP A 25 0.191 -3.031 -7.819 1.00 64.02 H new ATOM 0 HZ3 TRP A 25 -2.525 -6.146 -8.925 1.00 30.30 H new ATOM 0 HH2 TRP A 25 -0.337 -5.038 -9.135 1.00 25.13 H new ATOM 251 N LEU A 26 -3.746 -3.682 -1.886 1.00 10.42 N ATOM 252 CA LEU A 26 -2.553 -4.197 -1.223 1.00 20.24 C ATOM 253 C LEU A 26 -2.879 -4.669 0.192 1.00 54.45 C ATOM 254 O LEU A 26 -3.897 -4.301 0.776 1.00 11.22 O ATOM 255 CB LEU A 26 -1.466 -3.121 -1.175 1.00 54.34 C ATOM 256 CG LEU A 26 -1.941 -1.699 -0.875 1.00 21.01 C ATOM 257 CD1 LEU A 26 -2.563 -1.070 -2.112 1.00 63.43 C ATOM 258 CD2 LEU A 26 -2.933 -1.701 0.280 1.00 2.11 C ATOM 0 H LEU A 26 -4.389 -3.183 -1.270 1.00 10.42 H new ATOM 0 HA LEU A 26 -2.187 -5.048 -1.797 1.00 20.24 H new ATOM 0 HB2 LEU A 26 -0.735 -3.405 -0.418 1.00 54.34 H new ATOM 0 HB3 LEU A 26 -0.947 -3.114 -2.133 1.00 54.34 H new ATOM 0 HG LEU A 26 -1.076 -1.102 -0.586 1.00 21.01 H new ATOM 0 HD11 LEU A 26 -2.895 -0.058 -1.878 1.00 63.43 H new ATOM 0 HD12 LEU A 26 -1.824 -1.034 -2.912 1.00 63.43 H new ATOM 0 HD13 LEU A 26 -3.417 -1.667 -2.433 1.00 63.43 H new ATOM 0 HD21 LEU A 26 -3.261 -0.681 0.480 1.00 2.11 H new ATOM 0 HD22 LEU A 26 -3.795 -2.314 0.018 1.00 2.11 H new ATOM 0 HD23 LEU A 26 -2.454 -2.109 1.170 1.00 2.11 H new ATOM 270 N PRO A 27 -1.992 -5.502 0.756 1.00 1.02 N ATOM 271 CA PRO A 27 -2.161 -6.040 2.109 1.00 30.25 C ATOM 272 C PRO A 27 -1.989 -4.971 3.184 1.00 53.13 C ATOM 273 O PRO A 27 -1.983 -3.775 2.890 1.00 62.12 O ATOM 274 CB PRO A 27 -1.051 -7.088 2.215 1.00 34.44 C ATOM 275 CG PRO A 27 -0.012 -6.640 1.247 1.00 3.53 C ATOM 276 CD PRO A 27 -0.755 -5.982 0.118 1.00 73.32 C ATOM 0 HA PRO A 27 -3.162 -6.442 2.266 1.00 30.25 H new ATOM 0 HB2 PRO A 27 -0.652 -7.140 3.228 1.00 34.44 H new ATOM 0 HB3 PRO A 27 -1.421 -8.083 1.966 1.00 34.44 H new ATOM 0 HG2 PRO A 27 0.683 -5.943 1.715 1.00 3.53 H new ATOM 0 HG3 PRO A 27 0.576 -7.484 0.887 1.00 3.53 H new ATOM 0 HD2 PRO A 27 -0.182 -5.162 -0.316 1.00 73.32 H new ATOM 0 HD3 PRO A 27 -0.965 -6.685 -0.688 1.00 73.32 H new ATOM 284 N THR A 28 -1.850 -5.409 4.430 1.00 25.32 N ATOM 285 CA THR A 28 -1.679 -4.491 5.550 1.00 50.43 C ATOM 286 C THR A 28 -0.494 -3.560 5.320 1.00 43.11 C ATOM 287 O THR A 28 -0.359 -2.535 5.987 1.00 10.22 O ATOM 288 CB THR A 28 -1.472 -5.250 6.873 1.00 44.00 C ATOM 289 OG1 THR A 28 -0.274 -6.033 6.807 1.00 13.01 O ATOM 290 CG2 THR A 28 -2.659 -6.155 7.170 1.00 50.32 C ATOM 0 H THR A 28 -1.852 -6.395 4.690 1.00 25.32 H new ATOM 0 HA THR A 28 -2.593 -3.902 5.618 1.00 50.43 H new ATOM 0 HB THR A 28 -1.384 -4.518 7.676 1.00 44.00 H new ATOM 0 HG1 THR A 28 -0.149 -6.511 7.653 1.00 13.01 H new ATOM 0 HG21 THR A 28 -2.490 -6.681 8.110 1.00 50.32 H new ATOM 0 HG22 THR A 28 -3.564 -5.553 7.249 1.00 50.32 H new ATOM 0 HG23 THR A 28 -2.774 -6.880 6.364 1.00 50.32 H new ATOM 298 N TRP A 29 0.363 -3.924 4.371 1.00 5.33 N ATOM 299 CA TRP A 29 1.538 -3.120 4.054 1.00 15.40 C ATOM 300 C TRP A 29 1.139 -1.831 3.344 1.00 13.22 C ATOM 301 O TRP A 29 1.046 -1.791 2.117 1.00 54.52 O ATOM 302 CB TRP A 29 2.507 -3.918 3.182 1.00 52.11 C ATOM 303 CG TRP A 29 3.034 -5.150 3.854 1.00 75.25 C ATOM 304 CD1 TRP A 29 2.315 -6.068 4.565 1.00 14.43 C ATOM 305 CD2 TRP A 29 4.394 -5.598 3.878 1.00 10.43 C ATOM 306 NE1 TRP A 29 3.145 -7.058 5.030 1.00 32.02 N ATOM 307 CE2 TRP A 29 4.425 -6.793 4.622 1.00 61.22 C ATOM 308 CE3 TRP A 29 5.587 -5.106 3.343 1.00 0.12 C ATOM 309 CZ2 TRP A 29 5.604 -7.501 4.843 1.00 62.32 C ATOM 310 CZ3 TRP A 29 6.757 -5.809 3.564 1.00 14.05 C ATOM 311 CH2 TRP A 29 6.758 -6.996 4.308 1.00 73.25 C ATOM 0 H TRP A 29 0.266 -4.770 3.809 1.00 5.33 H new ATOM 0 HA TRP A 29 2.033 -2.860 4.990 1.00 15.40 H new ATOM 0 HB2 TRP A 29 2.003 -4.204 2.259 1.00 52.11 H new ATOM 0 HB3 TRP A 29 3.344 -3.279 2.903 1.00 52.11 H new ATOM 0 HD1 TRP A 29 1.250 -6.022 4.736 1.00 14.43 H new ATOM 0 HE1 TRP A 29 2.855 -7.861 5.589 1.00 32.02 H new ATOM 0 HE3 TRP A 29 5.595 -4.193 2.767 1.00 0.12 H new ATOM 0 HZ2 TRP A 29 5.607 -8.416 5.416 1.00 62.32 H new ATOM 0 HZ3 TRP A 29 7.685 -5.437 3.156 1.00 14.05 H new ATOM 0 HH2 TRP A 29 7.688 -7.523 4.462 1.00 73.25 H new ATOM 322 N CYS A 30 0.904 -0.780 4.121 1.00 25.13 N ATOM 323 CA CYS A 30 0.514 0.511 3.566 1.00 3.41 C ATOM 324 C CYS A 30 0.971 1.653 4.470 1.00 61.42 C ATOM 325 O CYS A 30 0.189 2.231 5.224 1.00 74.44 O ATOM 326 CB CYS A 30 -1.001 0.572 3.375 1.00 22.51 C ATOM 327 SG CYS A 30 -1.552 1.869 2.243 1.00 1.12 S ATOM 0 H CYS A 30 0.977 -0.796 5.138 1.00 25.13 H new ATOM 0 HA CYS A 30 1.000 0.622 2.596 1.00 3.41 H new ATOM 0 HB2 CYS A 30 -1.348 -0.392 3.003 1.00 22.51 H new ATOM 0 HB3 CYS A 30 -1.473 0.727 4.345 1.00 22.51 H new ATOM 0 HG CYS A 30 -2.848 1.838 2.146 1.00 1.12 H new ATOM 333 N PRO A 31 2.268 1.984 4.394 1.00 2.10 N ATOM 334 CA PRO A 31 2.859 3.057 5.199 1.00 11.20 C ATOM 335 C PRO A 31 2.380 4.438 4.765 1.00 13.33 C ATOM 336 O PRO A 31 1.598 4.568 3.822 1.00 22.25 O ATOM 337 CB PRO A 31 4.361 2.908 4.942 1.00 31.15 C ATOM 338 CG PRO A 31 4.454 2.245 3.612 1.00 11.12 C ATOM 339 CD PRO A 31 3.258 1.338 3.517 1.00 64.24 C ATOM 0 HA PRO A 31 2.582 2.977 6.250 1.00 11.20 H new ATOM 0 HB2 PRO A 31 4.860 3.877 4.937 1.00 31.15 H new ATOM 0 HB3 PRO A 31 4.838 2.308 5.717 1.00 31.15 H new ATOM 0 HG2 PRO A 31 4.451 2.981 2.808 1.00 11.12 H new ATOM 0 HG3 PRO A 31 5.381 1.679 3.522 1.00 11.12 H new ATOM 0 HD2 PRO A 31 2.895 1.258 2.492 1.00 64.24 H new ATOM 0 HD3 PRO A 31 3.493 0.328 3.852 1.00 64.24 H new ATOM 347 N THR A 32 2.853 5.470 5.458 1.00 22.50 N ATOM 348 CA THR A 32 2.472 6.841 5.145 1.00 75.14 C ATOM 349 C THR A 32 3.634 7.604 4.518 1.00 13.13 C ATOM 350 O THR A 32 3.814 8.796 4.771 1.00 31.01 O ATOM 351 CB THR A 32 1.996 7.593 6.402 1.00 64.22 C ATOM 352 OG1 THR A 32 1.567 6.658 7.398 1.00 4.43 O ATOM 353 CG2 THR A 32 0.857 8.543 6.065 1.00 2.35 C ATOM 0 H THR A 32 3.501 5.381 6.240 1.00 22.50 H new ATOM 0 HA THR A 32 1.650 6.786 4.432 1.00 75.14 H new ATOM 0 HB THR A 32 2.831 8.177 6.789 1.00 64.22 H new ATOM 0 HG1 THR A 32 1.267 7.143 8.195 1.00 4.43 H new ATOM 0 HG21 THR A 32 0.537 9.063 6.968 1.00 2.35 H new ATOM 0 HG22 THR A 32 1.196 9.271 5.328 1.00 2.35 H new ATOM 0 HG23 THR A 32 0.020 7.977 5.657 1.00 2.35 H new ATOM 361 N SER A 33 4.418 6.912 3.699 1.00 23.34 N ATOM 362 CA SER A 33 5.565 7.524 3.039 1.00 33.10 C ATOM 363 C SER A 33 5.471 7.361 1.524 1.00 25.43 C ATOM 364 O SER A 33 5.473 6.243 1.008 1.00 42.24 O ATOM 365 CB SER A 33 6.866 6.905 3.551 1.00 63.15 C ATOM 366 OG SER A 33 6.907 5.513 3.286 1.00 54.24 O ATOM 0 H SER A 33 4.280 5.926 3.476 1.00 23.34 H new ATOM 0 HA SER A 33 5.562 8.589 3.273 1.00 33.10 H new ATOM 0 HB2 SER A 33 7.717 7.394 3.076 1.00 63.15 H new ATOM 0 HB3 SER A 33 6.957 7.077 4.623 1.00 63.15 H new ATOM 0 HG SER A 33 6.334 5.309 2.517 1.00 54.24 H new ATOM 372 N THR A 34 5.389 8.484 0.818 1.00 32.12 N ATOM 373 CA THR A 34 5.292 8.467 -0.636 1.00 62.51 C ATOM 374 C THR A 34 6.641 8.766 -1.280 1.00 0.45 C ATOM 375 O THR A 34 7.248 7.899 -1.907 1.00 32.51 O ATOM 376 CB THR A 34 4.256 9.488 -1.143 1.00 10.24 C ATOM 377 OG1 THR A 34 2.969 9.195 -0.589 1.00 33.30 O ATOM 378 CG2 THR A 34 4.177 9.470 -2.661 1.00 43.44 C ATOM 0 H THR A 34 5.388 9.417 1.230 1.00 32.12 H new ATOM 0 HA THR A 34 4.971 7.465 -0.919 1.00 62.51 H new ATOM 0 HB THR A 34 4.571 10.482 -0.824 1.00 10.24 H new ATOM 0 HG1 THR A 34 2.316 9.849 -0.915 1.00 33.30 H new ATOM 0 HG21 THR A 34 3.439 10.199 -2.996 1.00 43.44 H new ATOM 0 HG22 THR A 34 5.152 9.722 -3.079 1.00 43.44 H new ATOM 0 HG23 THR A 34 3.884 8.476 -2.998 1.00 43.44 H new ATOM 386 N SER A 35 7.107 10.001 -1.119 1.00 42.12 N ATOM 387 CA SER A 35 8.384 10.417 -1.687 1.00 70.55 C ATOM 388 C SER A 35 8.438 10.112 -3.182 1.00 14.23 C ATOM 389 O SER A 35 8.873 9.037 -3.593 1.00 41.13 O ATOM 390 CB SER A 35 9.538 9.714 -0.971 1.00 24.21 C ATOM 391 OG SER A 35 10.781 10.025 -1.577 1.00 35.12 O ATOM 0 H SER A 35 6.619 10.731 -0.600 1.00 42.12 H new ATOM 0 HA SER A 35 8.482 11.494 -1.549 1.00 70.55 H new ATOM 0 HB2 SER A 35 9.556 10.013 0.077 1.00 24.21 H new ATOM 0 HB3 SER A 35 9.380 8.636 -0.992 1.00 24.21 H new ATOM 0 HG SER A 35 11.502 9.564 -1.099 1.00 35.12 H new ATOM 397 N HIS A 36 7.993 11.069 -3.990 1.00 73.23 N ATOM 398 CA HIS A 36 7.990 10.906 -5.439 1.00 72.32 C ATOM 399 C HIS A 36 7.478 12.167 -6.128 1.00 43.13 C ATOM 400 O HIS A 36 8.256 12.929 -6.706 1.00 13.04 O ATOM 401 CB HIS A 36 7.126 9.709 -5.837 1.00 62.32 C ATOM 402 CG HIS A 36 7.918 8.529 -6.310 1.00 64.52 C ATOM 403 ND1 HIS A 36 8.752 8.573 -7.408 1.00 21.32 N ATOM 404 CD2 HIS A 36 8.002 7.267 -5.825 1.00 51.44 C ATOM 405 CE1 HIS A 36 9.313 7.388 -7.579 1.00 13.43 C ATOM 406 NE2 HIS A 36 8.875 6.579 -6.632 1.00 2.12 N ATOM 0 H HIS A 36 7.630 11.965 -3.666 1.00 73.23 H new ATOM 0 HA HIS A 36 9.016 10.728 -5.761 1.00 72.32 H new ATOM 0 HB2 HIS A 36 6.519 9.410 -4.983 1.00 62.32 H new ATOM 0 HB3 HIS A 36 6.438 10.014 -6.626 1.00 62.32 H new ATOM 0 HD2 HIS A 36 7.480 6.875 -4.965 1.00 51.44 H new ATOM 0 HE1 HIS A 36 10.011 7.126 -8.361 1.00 13.43 H new ATOM 0 HE2 HIS A 36 9.142 5.601 -6.518 1.00 2.12 H new ATOM 414 N LEU A 37 6.169 12.381 -6.063 1.00 42.45 N ATOM 415 CA LEU A 37 5.554 13.551 -6.682 1.00 24.30 C ATOM 416 C LEU A 37 5.796 14.801 -5.841 1.00 53.01 C ATOM 417 O LEU A 37 4.871 15.343 -5.235 1.00 43.24 O ATOM 418 CB LEU A 37 4.052 13.326 -6.861 1.00 53.33 C ATOM 419 CG LEU A 37 3.649 12.314 -7.935 1.00 64.31 C ATOM 420 CD1 LEU A 37 3.088 11.054 -7.295 1.00 23.41 C ATOM 421 CD2 LEU A 37 2.635 12.926 -8.891 1.00 61.41 C ATOM 0 H LEU A 37 5.513 11.761 -5.589 1.00 42.45 H new ATOM 0 HA LEU A 37 6.012 13.699 -7.660 1.00 24.30 H new ATOM 0 HB2 LEU A 37 3.638 12.998 -5.908 1.00 53.33 H new ATOM 0 HB3 LEU A 37 3.587 14.283 -7.099 1.00 53.33 H new ATOM 0 HG LEU A 37 4.538 12.043 -8.505 1.00 64.31 H new ATOM 0 HD11 LEU A 37 2.806 10.345 -8.073 1.00 23.41 H new ATOM 0 HD12 LEU A 37 3.845 10.605 -6.652 1.00 23.41 H new ATOM 0 HD13 LEU A 37 2.210 11.308 -6.701 1.00 23.41 H new ATOM 0 HD21 LEU A 37 2.360 12.192 -9.648 1.00 61.41 H new ATOM 0 HD22 LEU A 37 1.746 13.225 -8.336 1.00 61.41 H new ATOM 0 HD23 LEU A 37 3.072 13.800 -9.375 1.00 61.41 H new ATOM 433 N LYS A 38 7.044 15.256 -5.812 1.00 51.41 N ATOM 434 CA LYS A 38 7.408 16.445 -5.050 1.00 63.41 C ATOM 435 C LYS A 38 6.512 17.623 -5.419 1.00 21.34 C ATOM 436 O LYS A 38 5.992 17.694 -6.531 1.00 53.15 O ATOM 437 CB LYS A 38 8.873 16.807 -5.300 1.00 61.23 C ATOM 438 CG LYS A 38 9.842 15.680 -4.983 1.00 11.14 C ATOM 439 CD LYS A 38 11.198 15.913 -5.627 1.00 31.11 C ATOM 440 CE LYS A 38 11.367 15.075 -6.886 1.00 1.42 C ATOM 441 NZ LYS A 38 10.709 15.705 -8.064 1.00 10.34 N ATOM 0 H LYS A 38 7.821 14.819 -6.308 1.00 51.41 H new ATOM 0 HA LYS A 38 7.270 16.224 -3.992 1.00 63.41 H new ATOM 0 HB2 LYS A 38 8.994 17.096 -6.344 1.00 61.23 H new ATOM 0 HB3 LYS A 38 9.131 17.677 -4.697 1.00 61.23 H new ATOM 0 HG2 LYS A 38 9.961 15.594 -3.903 1.00 11.14 H new ATOM 0 HG3 LYS A 38 9.429 14.734 -5.334 1.00 11.14 H new ATOM 0 HD2 LYS A 38 11.309 16.969 -5.874 1.00 31.11 H new ATOM 0 HD3 LYS A 38 11.987 15.667 -4.916 1.00 31.11 H new ATOM 0 HE2 LYS A 38 12.429 14.940 -7.092 1.00 1.42 H new ATOM 0 HE3 LYS A 38 10.945 14.083 -6.722 1.00 1.42 H new ATOM 0 HZ1 LYS A 38 10.890 15.130 -8.911 1.00 10.34 H new ATOM 0 HZ2 LYS A 38 9.684 15.765 -7.898 1.00 10.34 H new ATOM 0 HZ3 LYS A 38 11.093 16.661 -8.206 1.00 10.34 H new ATOM 455 N GLU A 39 6.337 18.544 -4.476 1.00 52.12 N ATOM 456 CA GLU A 39 5.504 19.719 -4.704 1.00 35.33 C ATOM 457 C GLU A 39 6.263 20.779 -5.495 1.00 1.34 C ATOM 458 O GLU A 39 7.401 20.563 -5.911 1.00 54.21 O ATOM 459 CB GLU A 39 5.031 20.303 -3.370 1.00 51.34 C ATOM 460 CG GLU A 39 3.536 20.563 -3.315 1.00 52.30 C ATOM 461 CD GLU A 39 2.860 19.842 -2.166 1.00 61.11 C ATOM 462 OE1 GLU A 39 3.511 19.655 -1.117 1.00 1.31 O ATOM 463 OE2 GLU A 39 1.678 19.464 -2.315 1.00 52.14 O ATOM 0 H GLU A 39 6.760 18.499 -3.549 1.00 52.12 H new ATOM 0 HA GLU A 39 4.636 19.410 -5.285 1.00 35.33 H new ATOM 0 HB2 GLU A 39 5.302 19.618 -2.567 1.00 51.34 H new ATOM 0 HB3 GLU A 39 5.561 21.237 -3.184 1.00 51.34 H new ATOM 0 HG2 GLU A 39 3.361 21.635 -3.220 1.00 52.30 H new ATOM 0 HG3 GLU A 39 3.082 20.248 -4.254 1.00 52.30 H new ATOM 470 N ALA A 40 5.625 21.927 -5.700 1.00 25.13 N ATOM 471 CA ALA A 40 6.240 23.022 -6.439 1.00 15.42 C ATOM 472 C ALA A 40 7.428 23.600 -5.678 1.00 64.44 C ATOM 473 O ALA A 40 7.358 23.814 -4.469 1.00 11.21 O ATOM 474 CB ALA A 40 5.214 24.110 -6.723 1.00 23.14 C ATOM 0 H ALA A 40 4.682 22.122 -5.364 1.00 25.13 H new ATOM 0 HA ALA A 40 6.606 22.626 -7.386 1.00 15.42 H new ATOM 0 HB1 ALA A 40 5.688 24.921 -7.276 1.00 23.14 H new ATOM 0 HB2 ALA A 40 4.398 23.695 -7.315 1.00 23.14 H new ATOM 0 HB3 ALA A 40 4.820 24.493 -5.782 1.00 23.14 H new ATOM 480 N GLU A 41 8.520 23.849 -6.396 1.00 63.21 N ATOM 481 CA GLU A 41 9.725 24.400 -5.786 1.00 11.31 C ATOM 482 C GLU A 41 10.489 25.268 -6.780 1.00 51.33 C ATOM 483 O GLU A 41 9.991 25.574 -7.863 1.00 44.33 O ATOM 484 CB GLU A 41 10.626 23.273 -5.276 1.00 4.43 C ATOM 485 CG GLU A 41 9.912 22.285 -4.370 1.00 55.20 C ATOM 486 CD GLU A 41 10.812 21.150 -3.920 1.00 3.33 C ATOM 487 OE1 GLU A 41 11.310 20.408 -4.792 1.00 42.01 O ATOM 488 OE2 GLU A 41 11.018 21.006 -2.697 1.00 40.30 O ATOM 0 H GLU A 41 8.595 23.678 -7.399 1.00 63.21 H new ATOM 0 HA GLU A 41 9.424 25.023 -4.944 1.00 11.31 H new ATOM 0 HB2 GLU A 41 11.040 22.736 -6.129 1.00 4.43 H new ATOM 0 HB3 GLU A 41 11.466 23.708 -4.734 1.00 4.43 H new ATOM 0 HG2 GLU A 41 9.531 22.811 -3.494 1.00 55.20 H new ATOM 0 HG3 GLU A 41 9.050 21.874 -4.895 1.00 55.20 H new ATOM 495 N GLU A 42 11.703 25.661 -6.404 1.00 32.41 N ATOM 496 CA GLU A 42 12.536 26.495 -7.263 1.00 22.43 C ATOM 497 C GLU A 42 12.661 25.885 -8.656 1.00 4.34 C ATOM 498 O GLU A 42 12.706 24.665 -8.811 1.00 15.40 O ATOM 499 CB GLU A 42 13.924 26.674 -6.644 1.00 53.12 C ATOM 500 CG GLU A 42 13.975 27.736 -5.558 1.00 72.11 C ATOM 501 CD GLU A 42 14.852 27.332 -4.389 1.00 74.21 C ATOM 502 OE1 GLU A 42 16.049 27.060 -4.611 1.00 40.04 O ATOM 503 OE2 GLU A 42 14.338 27.288 -3.252 1.00 22.14 O ATOM 0 H GLU A 42 12.131 25.415 -5.511 1.00 32.41 H new ATOM 0 HA GLU A 42 12.059 27.471 -7.355 1.00 22.43 H new ATOM 0 HB2 GLU A 42 14.251 25.722 -6.225 1.00 53.12 H new ATOM 0 HB3 GLU A 42 14.632 26.936 -7.430 1.00 53.12 H new ATOM 0 HG2 GLU A 42 14.349 28.668 -5.983 1.00 72.11 H new ATOM 0 HG3 GLU A 42 12.965 27.932 -5.199 1.00 72.11 H new ATOM 510 N LYS A 43 12.718 26.745 -9.668 1.00 0.13 N ATOM 511 CA LYS A 43 12.839 26.295 -11.049 1.00 20.12 C ATOM 512 C LYS A 43 14.007 25.326 -11.205 1.00 31.40 C ATOM 513 O LYS A 43 14.719 25.398 -12.205 1.00 43.41 O ATOM 514 CB LYS A 43 13.028 27.492 -11.982 1.00 52.44 C ATOM 515 CG LYS A 43 11.955 28.557 -11.832 1.00 25.21 C ATOM 516 CD LYS A 43 12.562 29.943 -11.696 1.00 5.12 C ATOM 517 CE LYS A 43 13.238 30.385 -12.984 1.00 62.00 C ATOM 518 NZ LYS A 43 14.205 31.494 -12.752 1.00 35.24 N ATOM 0 H LYS A 43 12.682 27.758 -9.557 1.00 0.13 H new ATOM 0 HA LYS A 43 11.920 25.775 -11.317 1.00 20.12 H new ATOM 0 HB2 LYS A 43 14.003 27.941 -11.790 1.00 52.44 H new ATOM 0 HB3 LYS A 43 13.037 27.140 -13.014 1.00 52.44 H new ATOM 0 HG2 LYS A 43 11.293 28.532 -12.697 1.00 25.21 H new ATOM 0 HG3 LYS A 43 11.344 28.339 -10.956 1.00 25.21 H new ATOM 0 HD2 LYS A 43 11.783 30.658 -11.429 1.00 5.12 H new ATOM 0 HD3 LYS A 43 13.289 29.945 -10.884 1.00 5.12 H new ATOM 0 HE2 LYS A 43 13.758 29.537 -13.430 1.00 62.00 H new ATOM 0 HE3 LYS A 43 12.481 30.707 -13.699 1.00 62.00 H new ATOM 0 HZ1 LYS A 43 14.644 31.766 -13.655 1.00 35.24 H new ATOM 0 HZ2 LYS A 43 13.705 32.312 -12.350 1.00 35.24 H new ATOM 0 HZ3 LYS A 43 14.942 31.179 -12.089 1.00 35.24 H new TER 532 LYS A 43