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 Set 1.1: A 33 SER OG : rot -60:sc= 1.23 USER MOD Set 1.2: A 35 SER OG : rot 180:sc= 1.23 USER MOD Set 2.1: A 30 CYS SG : rot 180:sc= 0.639 USER MOD Set 2.2: A 32 THR OG1 : rot -91:sc= 0.744 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 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -82:sc= 1.14 USER MOD Single : A 28 THR OG1 : rot 145:sc= 0.00392 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0.0687 USER MOD Single : A 36 HIS : no HD1:sc= -0.133 X(o=-0.13,f=-0.027) USER MOD Single : A 38 LYS NZ :NH3+ -137:sc= 1.16 (180deg=-0.0184) USER MOD Single : A 43 LYS NZ :NH3+ 153:sc= 0.905 (180deg=0.00602) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 5 -5.892 -8.371 13.715 1.00 75.01 N ATOM 2 CA GLY A 5 -6.361 -7.033 14.021 1.00 60.03 C ATOM 3 C GLY A 5 -5.224 -6.056 14.241 1.00 0.11 C ATOM 4 O GLY A 5 -5.280 -4.913 13.786 1.00 75.51 O ATOM 0 HA2 GLY A 5 -6.990 -6.676 13.205 1.00 60.03 H new ATOM 0 HA3 GLY A 5 -6.986 -7.066 14.914 1.00 60.03 H new ATOM 8 N ALA A 6 -4.188 -6.505 14.943 1.00 1.24 N ATOM 9 CA ALA A 6 -3.032 -5.662 15.223 1.00 61.53 C ATOM 10 C ALA A 6 -1.956 -5.833 14.154 1.00 53.44 C ATOM 11 O ALA A 6 -1.593 -6.953 13.800 1.00 60.00 O ATOM 12 CB ALA A 6 -2.466 -5.982 16.598 1.00 42.40 C ATOM 0 H ALA A 6 -4.126 -7.448 15.328 1.00 1.24 H new ATOM 0 HA ALA A 6 -3.360 -4.623 15.210 1.00 61.53 H new ATOM 0 HB1 ALA A 6 -1.603 -5.345 16.794 1.00 42.40 H new ATOM 0 HB2 ALA A 6 -3.229 -5.803 17.356 1.00 42.40 H new ATOM 0 HB3 ALA A 6 -2.160 -7.028 16.631 1.00 42.40 H new ATOM 18 N MET A 7 -1.454 -4.713 13.644 1.00 11.14 N ATOM 19 CA MET A 7 -0.419 -4.740 12.616 1.00 60.03 C ATOM 20 C MET A 7 0.701 -3.758 12.946 1.00 31.14 C ATOM 21 O MET A 7 0.646 -3.055 13.954 1.00 15.43 O ATOM 22 CB MET A 7 -1.020 -4.405 11.249 1.00 74.04 C ATOM 23 CG MET A 7 -2.148 -5.337 10.837 1.00 43.43 C ATOM 24 SD MET A 7 -1.646 -6.518 9.571 1.00 11.51 S ATOM 25 CE MET A 7 -1.559 -8.027 10.532 1.00 52.40 C ATOM 0 H MET A 7 -1.746 -3.777 13.925 1.00 11.14 H new ATOM 0 HA MET A 7 0.001 -5.745 12.584 1.00 60.03 H new ATOM 0 HB2 MET A 7 -1.393 -3.381 11.266 1.00 74.04 H new ATOM 0 HB3 MET A 7 -0.233 -4.445 10.496 1.00 74.04 H new ATOM 0 HG2 MET A 7 -2.504 -5.879 11.713 1.00 43.43 H new ATOM 0 HG3 MET A 7 -2.985 -4.746 10.465 1.00 43.43 H new ATOM 0 HE1 MET A 7 -1.260 -8.853 9.887 1.00 52.40 H new ATOM 0 HE2 MET A 7 -0.828 -7.908 11.331 1.00 52.40 H new ATOM 0 HE3 MET A 7 -2.537 -8.240 10.964 1.00 52.40 H new ATOM 35 N GLY A 8 1.717 -3.717 12.090 1.00 44.34 N ATOM 36 CA GLY A 8 2.835 -2.818 12.308 1.00 2.22 C ATOM 37 C GLY A 8 3.673 -2.620 11.061 1.00 32.31 C ATOM 38 O GLY A 8 3.169 -2.173 10.030 1.00 34.15 O ATOM 0 H GLY A 8 1.786 -4.290 11.249 1.00 44.34 H new ATOM 0 HA2 GLY A 8 2.460 -1.852 12.647 1.00 2.22 H new ATOM 0 HA3 GLY A 8 3.464 -3.213 13.106 1.00 2.22 H new ATOM 42 N SER A 9 4.957 -2.952 11.153 1.00 33.32 N ATOM 43 CA SER A 9 5.868 -2.804 10.024 1.00 51.10 C ATOM 44 C SER A 9 6.001 -1.338 9.623 1.00 21.43 C ATOM 45 O SER A 9 5.164 -0.507 9.975 1.00 0.41 O ATOM 46 CB SER A 9 5.376 -3.628 8.832 1.00 40.20 C ATOM 47 OG SER A 9 6.140 -4.810 8.680 1.00 34.43 O ATOM 0 H SER A 9 5.390 -3.325 11.998 1.00 33.32 H new ATOM 0 HA SER A 9 6.848 -3.170 10.329 1.00 51.10 H new ATOM 0 HB2 SER A 9 4.326 -3.885 8.972 1.00 40.20 H new ATOM 0 HB3 SER A 9 5.439 -3.031 7.922 1.00 40.20 H new ATOM 0 HG SER A 9 5.805 -5.320 7.913 1.00 34.43 H new ATOM 53 N VAL A 10 7.062 -1.027 8.883 1.00 53.34 N ATOM 54 CA VAL A 10 7.306 0.337 8.433 1.00 42.31 C ATOM 55 C VAL A 10 8.398 0.378 7.370 1.00 14.43 C ATOM 56 O VAL A 10 9.436 -0.270 7.506 1.00 12.34 O ATOM 57 CB VAL A 10 7.711 1.252 9.605 1.00 73.41 C ATOM 58 CG1 VAL A 10 9.066 0.839 10.160 1.00 31.00 C ATOM 59 CG2 VAL A 10 7.727 2.707 9.163 1.00 53.30 C ATOM 0 H VAL A 10 7.765 -1.702 8.583 1.00 53.34 H new ATOM 0 HA VAL A 10 6.372 0.700 8.005 1.00 42.31 H new ATOM 0 HB VAL A 10 6.972 1.146 10.399 1.00 73.41 H new ATOM 0 HG11 VAL A 10 9.336 1.496 10.987 1.00 31.00 H new ATOM 0 HG12 VAL A 10 9.015 -0.190 10.516 1.00 31.00 H new ATOM 0 HG13 VAL A 10 9.819 0.915 9.376 1.00 31.00 H new ATOM 0 HG21 VAL A 10 8.015 3.339 10.003 1.00 53.30 H new ATOM 0 HG22 VAL A 10 8.444 2.833 8.352 1.00 53.30 H new ATOM 0 HG23 VAL A 10 6.734 2.993 8.817 1.00 53.30 H new ATOM 69 N ASP A 11 8.158 1.144 6.312 1.00 52.30 N ATOM 70 CA ASP A 11 9.122 1.271 5.225 1.00 3.31 C ATOM 71 C ASP A 11 9.143 2.696 4.681 1.00 62.24 C ATOM 72 O ASP A 11 8.396 3.559 5.142 1.00 53.33 O ATOM 73 CB ASP A 11 8.791 0.288 4.102 1.00 73.14 C ATOM 74 CG ASP A 11 9.593 -0.995 4.200 1.00 62.04 C ATOM 75 OD1 ASP A 11 9.387 -1.752 5.171 1.00 65.34 O ATOM 76 OD2 ASP A 11 10.427 -1.240 3.304 1.00 33.45 O ATOM 0 H ASP A 11 7.304 1.687 6.184 1.00 52.30 H new ATOM 0 HA ASP A 11 10.110 1.038 5.621 1.00 3.31 H new ATOM 0 HB2 ASP A 11 7.727 0.051 4.132 1.00 73.14 H new ATOM 0 HB3 ASP A 11 8.985 0.762 3.140 1.00 73.14 H new ATOM 81 N SER A 12 10.004 2.936 3.697 1.00 43.32 N ATOM 82 CA SER A 12 10.125 4.258 3.092 1.00 53.31 C ATOM 83 C SER A 12 9.014 4.494 2.074 1.00 61.11 C ATOM 84 O SER A 12 8.135 5.330 2.280 1.00 72.32 O ATOM 85 CB SER A 12 11.491 4.411 2.420 1.00 14.11 C ATOM 86 OG SER A 12 11.813 5.777 2.225 1.00 61.03 O ATOM 0 H SER A 12 10.628 2.233 3.302 1.00 43.32 H new ATOM 0 HA SER A 12 10.032 5.002 3.883 1.00 53.31 H new ATOM 0 HB2 SER A 12 12.257 3.938 3.034 1.00 14.11 H new ATOM 0 HB3 SER A 12 11.488 3.894 1.460 1.00 14.11 H new ATOM 0 HG SER A 12 12.691 5.848 1.796 1.00 61.03 H new ATOM 92 N ALA A 13 9.062 3.750 0.973 1.00 33.04 N ATOM 93 CA ALA A 13 8.059 3.876 -0.077 1.00 24.34 C ATOM 94 C ALA A 13 8.289 2.847 -1.180 1.00 43.44 C ATOM 95 O ALA A 13 9.406 2.365 -1.369 1.00 61.23 O ATOM 96 CB ALA A 13 8.073 5.283 -0.655 1.00 12.45 C ATOM 0 H ALA A 13 9.784 3.055 0.786 1.00 33.04 H new ATOM 0 HA ALA A 13 7.080 3.687 0.364 1.00 24.34 H new ATOM 0 HB1 ALA A 13 7.319 5.362 -1.438 1.00 12.45 H new ATOM 0 HB2 ALA A 13 7.854 6.003 0.134 1.00 12.45 H new ATOM 0 HB3 ALA A 13 9.056 5.494 -1.076 1.00 12.45 H new ATOM 102 N ASP A 14 7.226 2.517 -1.904 1.00 74.44 N ATOM 103 CA ASP A 14 7.311 1.546 -2.988 1.00 64.42 C ATOM 104 C ASP A 14 6.432 1.964 -4.164 1.00 51.43 C ATOM 105 O ASP A 14 6.055 1.139 -4.994 1.00 72.14 O ATOM 106 CB ASP A 14 6.896 0.160 -2.495 1.00 14.02 C ATOM 107 CG ASP A 14 7.633 -0.955 -3.211 1.00 61.24 C ATOM 108 OD1 ASP A 14 8.317 -0.664 -4.214 1.00 61.14 O ATOM 109 OD2 ASP A 14 7.525 -2.118 -2.769 1.00 61.22 O ATOM 0 H ASP A 14 6.295 2.908 -1.760 1.00 74.44 H new ATOM 0 HA ASP A 14 8.347 1.508 -3.326 1.00 64.42 H new ATOM 0 HB2 ASP A 14 7.085 0.087 -1.424 1.00 14.02 H new ATOM 0 HB3 ASP A 14 5.823 0.033 -2.639 1.00 14.02 H new ATOM 114 N ALA A 15 6.110 3.252 -4.225 1.00 41.44 N ATOM 115 CA ALA A 15 5.275 3.781 -5.298 1.00 23.44 C ATOM 116 C ALA A 15 5.119 5.293 -5.177 1.00 61.51 C ATOM 117 O ALA A 15 5.265 6.022 -6.157 1.00 1.31 O ATOM 118 CB ALA A 15 3.913 3.104 -5.289 1.00 71.11 C ATOM 0 H ALA A 15 6.414 3.948 -3.545 1.00 41.44 H new ATOM 0 HA ALA A 15 5.767 3.568 -6.247 1.00 23.44 H new ATOM 0 HB1 ALA A 15 3.300 3.508 -6.095 1.00 71.11 H new ATOM 0 HB2 ALA A 15 4.039 2.031 -5.433 1.00 71.11 H new ATOM 0 HB3 ALA A 15 3.422 3.287 -4.333 1.00 71.11 H new ATOM 124 N GLY A 16 4.819 5.758 -3.968 1.00 24.23 N ATOM 125 CA GLY A 16 4.646 7.181 -3.742 1.00 2.23 C ATOM 126 C GLY A 16 3.198 7.614 -3.853 1.00 21.51 C ATOM 127 O GLY A 16 2.752 8.504 -3.130 1.00 70.23 O ATOM 0 H GLY A 16 4.693 5.174 -3.141 1.00 24.23 H new ATOM 0 HA2 GLY A 16 5.024 7.437 -2.752 1.00 2.23 H new ATOM 0 HA3 GLY A 16 5.244 7.736 -4.465 1.00 2.23 H new ATOM 131 N GLY A 17 2.461 6.983 -4.762 1.00 64.33 N ATOM 132 CA GLY A 17 1.062 7.324 -4.951 1.00 30.35 C ATOM 133 C GLY A 17 0.294 6.236 -5.675 1.00 51.44 C ATOM 134 O GLY A 17 0.738 5.091 -5.741 1.00 51.53 O ATOM 0 H GLY A 17 2.807 6.242 -5.371 1.00 64.33 H new ATOM 0 HA2 GLY A 17 0.601 7.506 -3.980 1.00 30.35 H new ATOM 0 HA3 GLY A 17 0.991 8.253 -5.517 1.00 30.35 H new ATOM 138 N GLY A 18 -0.866 6.596 -6.219 1.00 21.34 N ATOM 139 CA GLY A 18 -1.680 5.630 -6.933 1.00 11.12 C ATOM 140 C GLY A 18 -2.198 6.171 -8.251 1.00 43.14 C ATOM 141 O GLY A 18 -2.047 7.356 -8.546 1.00 63.15 O ATOM 0 H GLY A 18 -1.255 7.538 -6.178 1.00 21.34 H new ATOM 0 HA2 GLY A 18 -1.093 4.731 -7.118 1.00 11.12 H new ATOM 0 HA3 GLY A 18 -2.523 5.337 -6.307 1.00 11.12 H new ATOM 145 N SER A 19 -2.810 5.300 -9.047 1.00 20.22 N ATOM 146 CA SER A 19 -3.346 5.695 -10.344 1.00 43.34 C ATOM 147 C SER A 19 -4.494 4.778 -10.759 1.00 4.04 C ATOM 148 O SER A 19 -5.438 5.208 -11.421 1.00 60.02 O ATOM 149 CB SER A 19 -2.246 5.667 -11.406 1.00 11.14 C ATOM 150 OG SER A 19 -2.368 4.526 -12.237 1.00 63.43 O ATOM 0 H SER A 19 -2.947 4.316 -8.816 1.00 20.22 H new ATOM 0 HA SER A 19 -3.729 6.712 -10.256 1.00 43.34 H new ATOM 0 HB2 SER A 19 -2.300 6.570 -12.013 1.00 11.14 H new ATOM 0 HB3 SER A 19 -1.269 5.666 -10.922 1.00 11.14 H new ATOM 0 HG SER A 19 -1.654 4.533 -12.908 1.00 63.43 H new ATOM 156 N GLY A 20 -4.403 3.511 -10.366 1.00 4.44 N ATOM 157 CA GLY A 20 -5.437 2.553 -10.706 1.00 62.42 C ATOM 158 C GLY A 20 -5.568 1.450 -9.674 1.00 25.33 C ATOM 159 O GLY A 20 -6.336 1.572 -8.720 1.00 54.13 O ATOM 0 H GLY A 20 -3.631 3.132 -9.818 1.00 4.44 H new ATOM 0 HA2 GLY A 20 -6.391 3.072 -10.802 1.00 62.42 H new ATOM 0 HA3 GLY A 20 -5.214 2.112 -11.678 1.00 62.42 H new ATOM 163 N TRP A 21 -4.818 0.371 -9.866 1.00 70.31 N ATOM 164 CA TRP A 21 -4.855 -0.759 -8.946 1.00 13.12 C ATOM 165 C TRP A 21 -4.570 -0.307 -7.517 1.00 5.24 C ATOM 166 O TRP A 21 -5.005 -0.941 -6.556 1.00 32.15 O ATOM 167 CB TRP A 21 -3.840 -1.823 -9.369 1.00 43.21 C ATOM 168 CG TRP A 21 -2.651 -1.257 -10.086 1.00 13.51 C ATOM 169 CD1 TRP A 21 -1.933 -0.148 -9.734 1.00 72.24 C ATOM 170 CD2 TRP A 21 -2.042 -1.770 -11.275 1.00 54.02 C ATOM 171 NE1 TRP A 21 -0.916 0.057 -10.634 1.00 71.11 N ATOM 172 CE2 TRP A 21 -0.960 -0.924 -11.588 1.00 72.52 C ATOM 173 CE3 TRP A 21 -2.305 -2.864 -12.105 1.00 53.13 C ATOM 174 CZ2 TRP A 21 -0.146 -1.139 -12.697 1.00 11.02 C ATOM 175 CZ3 TRP A 21 -1.495 -3.074 -13.204 1.00 74.42 C ATOM 176 CH2 TRP A 21 -0.425 -2.217 -13.492 1.00 41.22 C ATOM 0 H TRP A 21 -4.177 0.255 -10.651 1.00 70.31 H new ATOM 0 HA TRP A 21 -5.856 -1.189 -8.979 1.00 13.12 H new ATOM 0 HB2 TRP A 21 -3.500 -2.362 -8.485 1.00 43.21 H new ATOM 0 HB3 TRP A 21 -4.333 -2.549 -10.015 1.00 43.21 H new ATOM 0 HD1 TRP A 21 -2.136 0.475 -8.875 1.00 72.24 H new ATOM 0 HE1 TRP A 21 -0.237 0.818 -10.598 1.00 71.11 H new ATOM 0 HE3 TRP A 21 -3.126 -3.532 -11.891 1.00 53.13 H new ATOM 0 HZ2 TRP A 21 0.677 -0.477 -12.922 1.00 11.02 H new ATOM 0 HZ3 TRP A 21 -1.690 -3.915 -13.853 1.00 74.42 H new ATOM 0 HH2 TRP A 21 0.191 -2.411 -14.358 1.00 41.22 H new ATOM 187 N LEU A 22 -3.836 0.793 -7.384 1.00 64.23 N ATOM 188 CA LEU A 22 -3.493 1.331 -6.073 1.00 31.15 C ATOM 189 C LEU A 22 -4.730 1.877 -5.367 1.00 23.30 C ATOM 190 O LEU A 22 -4.638 2.444 -4.278 1.00 52.32 O ATOM 191 CB LEU A 22 -2.442 2.433 -6.211 1.00 1.10 C ATOM 192 CG LEU A 22 -1.044 1.979 -6.634 1.00 51.51 C ATOM 193 CD1 LEU A 22 -0.888 0.479 -6.437 1.00 34.23 C ATOM 194 CD2 LEU A 22 -0.775 2.359 -8.082 1.00 3.11 C ATOM 0 H LEU A 22 -3.467 1.330 -8.169 1.00 64.23 H new ATOM 0 HA LEU A 22 -3.083 0.520 -5.471 1.00 31.15 H new ATOM 0 HB2 LEU A 22 -2.801 3.161 -6.938 1.00 1.10 H new ATOM 0 HB3 LEU A 22 -2.360 2.951 -5.255 1.00 1.10 H new ATOM 0 HG LEU A 22 -0.312 2.486 -6.005 1.00 51.51 H new ATOM 0 HD11 LEU A 22 0.113 0.174 -6.743 1.00 34.23 H new ATOM 0 HD12 LEU A 22 -1.037 0.233 -5.386 1.00 34.23 H new ATOM 0 HD13 LEU A 22 -1.628 -0.046 -7.041 1.00 34.23 H new ATOM 0 HD21 LEU A 22 0.224 2.028 -8.365 1.00 3.11 H new ATOM 0 HD22 LEU A 22 -1.512 1.881 -8.727 1.00 3.11 H new ATOM 0 HD23 LEU A 22 -0.844 3.441 -8.193 1.00 3.11 H new ATOM 206 N THR A 23 -5.889 1.701 -5.995 1.00 72.41 N ATOM 207 CA THR A 23 -7.145 2.175 -5.429 1.00 15.34 C ATOM 208 C THR A 23 -7.640 1.241 -4.331 1.00 35.41 C ATOM 209 O THR A 23 -8.803 1.298 -3.930 1.00 22.42 O ATOM 210 CB THR A 23 -8.236 2.304 -6.508 1.00 32.10 C ATOM 211 OG1 THR A 23 -8.358 1.073 -7.230 1.00 42.11 O ATOM 212 CG2 THR A 23 -7.912 3.435 -7.473 1.00 21.45 C ATOM 0 H THR A 23 -5.983 1.233 -6.896 1.00 72.41 H new ATOM 0 HA THR A 23 -6.948 3.159 -5.004 1.00 15.34 H new ATOM 0 HB THR A 23 -9.181 2.530 -6.014 1.00 32.10 H new ATOM 0 HG1 THR A 23 -7.671 1.034 -7.928 1.00 42.11 H new ATOM 0 HG21 THR A 23 -8.697 3.507 -8.226 1.00 21.45 H new ATOM 0 HG22 THR A 23 -7.849 4.375 -6.924 1.00 21.45 H new ATOM 0 HG23 THR A 23 -6.958 3.235 -7.961 1.00 21.45 H new ATOM 220 N GLY A 24 -6.750 0.379 -3.846 1.00 51.32 N ATOM 221 CA GLY A 24 -7.116 -0.555 -2.798 1.00 63.30 C ATOM 222 C GLY A 24 -6.962 -2.000 -3.231 1.00 52.13 C ATOM 223 O GLY A 24 -7.903 -2.787 -3.131 1.00 74.51 O ATOM 0 H GLY A 24 -5.782 0.312 -4.161 1.00 51.32 H new ATOM 0 HA2 GLY A 24 -6.495 -0.374 -1.921 1.00 63.30 H new ATOM 0 HA3 GLY A 24 -8.149 -0.376 -2.500 1.00 63.30 H new ATOM 227 N TRP A 25 -5.776 -2.349 -3.713 1.00 0.33 N ATOM 228 CA TRP A 25 -5.503 -3.708 -4.164 1.00 71.52 C ATOM 229 C TRP A 25 -4.266 -4.273 -3.474 1.00 32.43 C ATOM 230 O TRP A 25 -3.471 -4.986 -4.088 1.00 22.02 O ATOM 231 CB TRP A 25 -5.313 -3.736 -5.681 1.00 4.12 C ATOM 232 CG TRP A 25 -3.893 -3.511 -6.106 1.00 23.30 C ATOM 233 CD1 TRP A 25 -3.095 -2.455 -5.770 1.00 32.45 C ATOM 234 CD2 TRP A 25 -3.105 -4.360 -6.948 1.00 43.25 C ATOM 235 NE1 TRP A 25 -1.858 -2.597 -6.351 1.00 5.01 N ATOM 236 CE2 TRP A 25 -1.838 -3.759 -7.079 1.00 45.52 C ATOM 237 CE3 TRP A 25 -3.345 -5.571 -7.602 1.00 64.15 C ATOM 238 CZ2 TRP A 25 -0.819 -4.327 -7.838 1.00 52.14 C ATOM 239 CZ3 TRP A 25 -2.333 -6.134 -8.355 1.00 35.44 C ATOM 240 CH2 TRP A 25 -1.083 -5.512 -8.467 1.00 22.34 C ATOM 0 H TRP A 25 -4.987 -1.709 -3.802 1.00 0.33 H new ATOM 0 HA TRP A 25 -6.359 -4.330 -3.901 1.00 71.52 H new ATOM 0 HB2 TRP A 25 -5.651 -4.698 -6.065 1.00 4.12 H new ATOM 0 HB3 TRP A 25 -5.946 -2.972 -6.133 1.00 4.12 H new ATOM 0 HD1 TRP A 25 -3.392 -1.630 -5.140 1.00 32.45 H new ATOM 0 HE1 TRP A 25 -1.080 -1.944 -6.256 1.00 5.01 H new ATOM 0 HE3 TRP A 25 -4.305 -6.059 -7.520 1.00 64.15 H new ATOM 0 HZ2 TRP A 25 0.145 -3.849 -7.927 1.00 52.14 H new ATOM 0 HZ3 TRP A 25 -2.508 -7.069 -8.866 1.00 35.44 H new ATOM 0 HH2 TRP A 25 -0.312 -5.978 -9.062 1.00 22.34 H new ATOM 251 N LEU A 26 -4.109 -3.952 -2.195 1.00 54.21 N ATOM 252 CA LEU A 26 -2.968 -4.428 -1.420 1.00 13.11 C ATOM 253 C LEU A 26 -3.258 -4.359 0.076 1.00 34.10 C ATOM 254 O LEU A 26 -4.113 -3.600 0.533 1.00 31.14 O ATOM 255 CB LEU A 26 -1.724 -3.601 -1.748 1.00 33.32 C ATOM 256 CG LEU A 26 -1.854 -2.089 -1.562 1.00 72.55 C ATOM 257 CD1 LEU A 26 -0.528 -1.489 -1.121 1.00 64.40 C ATOM 258 CD2 LEU A 26 -2.337 -1.434 -2.848 1.00 45.45 C ATOM 0 H LEU A 26 -4.758 -3.364 -1.672 1.00 54.21 H new ATOM 0 HA LEU A 26 -2.787 -5.469 -1.688 1.00 13.11 H new ATOM 0 HB2 LEU A 26 -0.903 -3.954 -1.124 1.00 33.32 H new ATOM 0 HB3 LEU A 26 -1.445 -3.797 -2.783 1.00 33.32 H new ATOM 0 HG LEU A 26 -2.591 -1.900 -0.782 1.00 72.55 H new ATOM 0 HD11 LEU A 26 -0.640 -0.412 -0.994 1.00 64.40 H new ATOM 0 HD12 LEU A 26 -0.223 -1.936 -0.175 1.00 64.40 H new ATOM 0 HD13 LEU A 26 0.231 -1.688 -1.878 1.00 64.40 H new ATOM 0 HD21 LEU A 26 -2.424 -0.358 -2.698 1.00 45.45 H new ATOM 0 HD22 LEU A 26 -1.623 -1.632 -3.648 1.00 45.45 H new ATOM 0 HD23 LEU A 26 -3.310 -1.842 -3.121 1.00 45.45 H new ATOM 270 N PRO A 27 -2.531 -5.171 0.858 1.00 4.41 N ATOM 271 CA PRO A 27 -2.690 -5.218 2.315 1.00 25.31 C ATOM 272 C PRO A 27 -2.187 -3.949 2.994 1.00 75.02 C ATOM 273 O PRO A 27 -1.957 -2.932 2.341 1.00 41.22 O ATOM 274 CB PRO A 27 -1.835 -6.420 2.725 1.00 3.41 C ATOM 275 CG PRO A 27 -0.816 -6.546 1.646 1.00 12.32 C ATOM 276 CD PRO A 27 -1.496 -6.102 0.381 1.00 23.34 C ATOM 0 HA PRO A 27 -3.736 -5.301 2.609 1.00 25.31 H new ATOM 0 HB2 PRO A 27 -1.366 -6.259 3.696 1.00 3.41 H new ATOM 0 HB3 PRO A 27 -2.438 -7.324 2.808 1.00 3.41 H new ATOM 0 HG2 PRO A 27 0.056 -5.927 1.858 1.00 12.32 H new ATOM 0 HG3 PRO A 27 -0.464 -7.574 1.560 1.00 12.32 H new ATOM 0 HD2 PRO A 27 -0.799 -5.613 -0.300 1.00 23.34 H new ATOM 0 HD3 PRO A 27 -1.931 -6.944 -0.158 1.00 23.34 H new ATOM 284 N THR A 28 -2.019 -4.017 4.312 1.00 1.10 N ATOM 285 CA THR A 28 -1.544 -2.873 5.080 1.00 54.32 C ATOM 286 C THR A 28 -0.206 -2.372 4.551 1.00 2.22 C ATOM 287 O THR A 28 0.229 -1.268 4.881 1.00 75.35 O ATOM 288 CB THR A 28 -1.394 -3.224 6.573 1.00 52.51 C ATOM 289 OG1 THR A 28 -2.562 -3.913 7.035 1.00 31.50 O ATOM 290 CG2 THR A 28 -1.179 -1.967 7.405 1.00 34.20 C ATOM 0 H THR A 28 -2.205 -4.851 4.868 1.00 1.10 H new ATOM 0 HA THR A 28 -2.291 -2.087 4.971 1.00 54.32 H new ATOM 0 HB THR A 28 -0.523 -3.870 6.686 1.00 52.51 H new ATOM 0 HG1 THR A 28 -2.303 -4.590 7.695 1.00 31.50 H new ATOM 0 HG21 THR A 28 -1.076 -2.239 8.455 1.00 34.20 H new ATOM 0 HG22 THR A 28 -0.274 -1.460 7.071 1.00 34.20 H new ATOM 0 HG23 THR A 28 -2.033 -1.301 7.285 1.00 34.20 H new ATOM 298 N TRP A 29 0.443 -3.188 3.728 1.00 53.13 N ATOM 299 CA TRP A 29 1.733 -2.827 3.152 1.00 45.44 C ATOM 300 C TRP A 29 1.601 -1.607 2.245 1.00 51.04 C ATOM 301 O TRP A 29 1.351 -1.738 1.046 1.00 34.10 O ATOM 302 CB TRP A 29 2.312 -4.003 2.366 1.00 64.05 C ATOM 303 CG TRP A 29 2.636 -5.188 3.223 1.00 62.44 C ATOM 304 CD1 TRP A 29 1.888 -5.686 4.251 1.00 3.23 C ATOM 305 CD2 TRP A 29 3.794 -6.024 3.125 1.00 13.22 C ATOM 306 NE1 TRP A 29 2.511 -6.780 4.799 1.00 14.54 N ATOM 307 CE2 TRP A 29 3.683 -7.009 4.127 1.00 42.44 C ATOM 308 CE3 TRP A 29 4.914 -6.038 2.289 1.00 15.21 C ATOM 309 CZ2 TRP A 29 4.649 -7.993 4.313 1.00 35.40 C ATOM 310 CZ3 TRP A 29 5.872 -7.016 2.476 1.00 30.25 C ATOM 311 CH2 TRP A 29 5.735 -7.984 3.481 1.00 42.33 C ATOM 0 H TRP A 29 0.097 -4.105 3.445 1.00 53.13 H new ATOM 0 HA TRP A 29 2.411 -2.578 3.969 1.00 45.44 H new ATOM 0 HB2 TRP A 29 1.599 -4.303 1.598 1.00 64.05 H new ATOM 0 HB3 TRP A 29 3.216 -3.677 1.852 1.00 64.05 H new ATOM 0 HD1 TRP A 29 0.945 -5.279 4.584 1.00 3.23 H new ATOM 0 HE1 TRP A 29 2.158 -7.333 5.580 1.00 14.54 H new ATOM 0 HE3 TRP A 29 5.029 -5.298 1.511 1.00 15.21 H new ATOM 0 HZ2 TRP A 29 4.545 -8.738 5.088 1.00 35.40 H new ATOM 0 HZ3 TRP A 29 6.742 -7.035 1.836 1.00 30.25 H new ATOM 0 HH2 TRP A 29 6.501 -8.736 3.601 1.00 42.33 H new ATOM 322 N CYS A 30 1.771 -0.423 2.824 1.00 75.41 N ATOM 323 CA CYS A 30 1.670 0.819 2.067 1.00 71.21 C ATOM 324 C CYS A 30 2.531 1.910 2.694 1.00 32.34 C ATOM 325 O CYS A 30 2.033 2.843 3.325 1.00 22.33 O ATOM 326 CB CYS A 30 0.214 1.281 1.995 1.00 75.32 C ATOM 327 SG CYS A 30 -0.137 2.410 0.627 1.00 34.31 S ATOM 0 H CYS A 30 1.979 -0.298 3.815 1.00 75.41 H new ATOM 0 HA CYS A 30 2.034 0.629 1.057 1.00 71.21 H new ATOM 0 HB2 CYS A 30 -0.429 0.406 1.904 1.00 75.32 H new ATOM 0 HB3 CYS A 30 -0.047 1.772 2.933 1.00 75.32 H new ATOM 0 HG CYS A 30 -1.394 2.742 0.650 1.00 34.31 H new ATOM 333 N PRO A 31 3.856 1.791 2.520 1.00 21.14 N ATOM 334 CA PRO A 31 4.816 2.757 3.063 1.00 34.04 C ATOM 335 C PRO A 31 4.745 4.105 2.354 1.00 14.20 C ATOM 336 O PRO A 31 5.367 5.077 2.783 1.00 42.11 O ATOM 337 CB PRO A 31 6.171 2.091 2.811 1.00 61.10 C ATOM 338 CG PRO A 31 5.939 1.185 1.652 1.00 71.35 C ATOM 339 CD PRO A 31 4.519 0.704 1.780 1.00 65.43 C ATOM 0 HA PRO A 31 4.623 2.977 4.113 1.00 34.04 H new ATOM 0 HB2 PRO A 31 6.940 2.831 2.587 1.00 61.10 H new ATOM 0 HB3 PRO A 31 6.508 1.536 3.686 1.00 61.10 H new ATOM 0 HG2 PRO A 31 6.089 1.711 0.709 1.00 71.35 H new ATOM 0 HG3 PRO A 31 6.637 0.348 1.665 1.00 71.35 H new ATOM 0 HD2 PRO A 31 4.060 0.543 0.805 1.00 65.43 H new ATOM 0 HD3 PRO A 31 4.462 -0.242 2.319 1.00 65.43 H new ATOM 347 N THR A 32 3.983 4.158 1.266 1.00 33.35 N ATOM 348 CA THR A 32 3.831 5.386 0.497 1.00 34.12 C ATOM 349 C THR A 32 3.309 6.521 1.371 1.00 73.55 C ATOM 350 O THR A 32 3.518 7.695 1.070 1.00 40.53 O ATOM 351 CB THR A 32 2.876 5.189 -0.695 1.00 74.23 C ATOM 352 OG1 THR A 32 1.527 5.071 -0.227 1.00 3.01 O ATOM 353 CG2 THR A 32 3.251 3.948 -1.491 1.00 21.15 C ATOM 0 H THR A 32 3.461 3.363 0.897 1.00 33.35 H new ATOM 0 HA THR A 32 4.820 5.647 0.120 1.00 34.12 H new ATOM 0 HB THR A 32 2.961 6.058 -1.347 1.00 74.23 H new ATOM 0 HG1 THR A 32 1.316 4.127 -0.071 1.00 3.01 H new ATOM 0 HG21 THR A 32 2.562 3.830 -2.327 1.00 21.15 H new ATOM 0 HG22 THR A 32 4.268 4.052 -1.870 1.00 21.15 H new ATOM 0 HG23 THR A 32 3.192 3.071 -0.847 1.00 21.15 H new ATOM 361 N SER A 33 2.628 6.161 2.455 1.00 74.42 N ATOM 362 CA SER A 33 2.071 7.150 3.371 1.00 2.15 C ATOM 363 C SER A 33 3.177 8.007 3.981 1.00 34.32 C ATOM 364 O SER A 33 3.812 7.618 4.962 1.00 11.11 O ATOM 365 CB SER A 33 1.276 6.458 4.480 1.00 3.02 C ATOM 366 OG SER A 33 0.132 7.214 4.835 1.00 3.40 O ATOM 0 H SER A 33 2.449 5.192 2.720 1.00 74.42 H new ATOM 0 HA SER A 33 1.402 7.798 2.805 1.00 2.15 H new ATOM 0 HB2 SER A 33 0.971 5.465 4.148 1.00 3.02 H new ATOM 0 HB3 SER A 33 1.911 6.320 5.355 1.00 3.02 H new ATOM 0 HG SER A 33 0.410 8.095 5.161 1.00 3.40 H new ATOM 372 N THR A 34 3.402 9.177 3.392 1.00 43.22 N ATOM 373 CA THR A 34 4.431 10.090 3.875 1.00 73.14 C ATOM 374 C THR A 34 4.131 10.555 5.296 1.00 60.24 C ATOM 375 O THR A 34 5.009 11.067 5.990 1.00 62.41 O ATOM 376 CB THR A 34 4.562 11.323 2.961 1.00 33.31 C ATOM 377 OG1 THR A 34 3.323 11.566 2.286 1.00 72.02 O ATOM 378 CG2 THR A 34 5.671 11.123 1.939 1.00 42.30 C ATOM 0 H THR A 34 2.886 9.515 2.580 1.00 43.22 H new ATOM 0 HA THR A 34 5.371 9.539 3.867 1.00 73.14 H new ATOM 0 HB THR A 34 4.812 12.183 3.582 1.00 33.31 H new ATOM 0 HG1 THR A 34 3.414 12.352 1.708 1.00 72.02 H new ATOM 0 HG21 THR A 34 5.745 12.006 1.305 1.00 42.30 H new ATOM 0 HG22 THR A 34 6.618 10.967 2.456 1.00 42.30 H new ATOM 0 HG23 THR A 34 5.446 10.252 1.323 1.00 42.30 H new ATOM 386 N SER A 35 2.885 10.372 5.723 1.00 64.14 N ATOM 387 CA SER A 35 2.468 10.776 7.060 1.00 13.04 C ATOM 388 C SER A 35 3.412 10.209 8.117 1.00 2.24 C ATOM 389 O SER A 35 3.394 9.012 8.405 1.00 73.22 O ATOM 390 CB SER A 35 1.038 10.308 7.335 1.00 44.43 C ATOM 391 OG SER A 35 0.628 9.336 6.388 1.00 4.32 O ATOM 0 H SER A 35 2.147 9.946 5.162 1.00 64.14 H new ATOM 0 HA SER A 35 2.503 11.864 7.111 1.00 13.04 H new ATOM 0 HB2 SER A 35 0.976 9.890 8.340 1.00 44.43 H new ATOM 0 HB3 SER A 35 0.360 11.161 7.302 1.00 44.43 H new ATOM 0 HG SER A 35 -0.289 9.052 6.587 1.00 4.32 H new ATOM 397 N HIS A 36 4.236 11.078 8.693 1.00 4.32 N ATOM 398 CA HIS A 36 5.188 10.666 9.719 1.00 61.10 C ATOM 399 C HIS A 36 5.979 11.863 10.238 1.00 72.53 C ATOM 400 O HIS A 36 5.728 12.356 11.339 1.00 62.52 O ATOM 401 CB HIS A 36 6.144 9.611 9.163 1.00 33.24 C ATOM 402 CG HIS A 36 7.275 9.280 10.088 1.00 51.11 C ATOM 403 ND1 HIS A 36 7.148 8.410 11.150 1.00 1.31 N ATOM 404 CD2 HIS A 36 8.559 9.706 10.103 1.00 71.03 C ATOM 405 CE1 HIS A 36 8.305 8.318 11.781 1.00 24.34 C ATOM 406 NE2 HIS A 36 9.179 9.095 11.165 1.00 34.41 N ATOM 0 H HIS A 36 4.264 12.072 8.467 1.00 4.32 H new ATOM 0 HA HIS A 36 4.627 10.236 10.549 1.00 61.10 H new ATOM 0 HB2 HIS A 36 5.583 8.701 8.948 1.00 33.24 H new ATOM 0 HB3 HIS A 36 6.552 9.965 8.216 1.00 33.24 H new ATOM 0 HD2 HIS A 36 9.012 10.398 9.409 1.00 71.03 H new ATOM 0 HE1 HIS A 36 8.503 7.711 12.652 1.00 24.34 H new ATOM 0 HE2 HIS A 36 10.155 9.220 11.435 1.00 34.41 H new ATOM 414 N LEU A 37 6.935 12.325 9.440 1.00 30.25 N ATOM 415 CA LEU A 37 7.765 13.464 9.820 1.00 51.11 C ATOM 416 C LEU A 37 7.084 14.778 9.454 1.00 41.40 C ATOM 417 O LEU A 37 7.404 15.394 8.436 1.00 73.35 O ATOM 418 CB LEU A 37 9.130 13.375 9.136 1.00 43.34 C ATOM 419 CG LEU A 37 10.060 14.572 9.338 1.00 11.13 C ATOM 420 CD1 LEU A 37 10.185 14.907 10.817 1.00 22.52 C ATOM 421 CD2 LEU A 37 11.429 14.292 8.735 1.00 30.42 C ATOM 0 H LEU A 37 7.155 11.929 8.526 1.00 30.25 H new ATOM 0 HA LEU A 37 7.905 13.437 10.901 1.00 51.11 H new ATOM 0 HB2 LEU A 37 9.638 12.481 9.497 1.00 43.34 H new ATOM 0 HB3 LEU A 37 8.970 13.241 8.066 1.00 43.34 H new ATOM 0 HG LEU A 37 9.629 15.433 8.826 1.00 11.13 H new ATOM 0 HD11 LEU A 37 10.851 15.761 10.942 1.00 22.52 H new ATOM 0 HD12 LEU A 37 9.202 15.151 11.219 1.00 22.52 H new ATOM 0 HD13 LEU A 37 10.592 14.049 11.351 1.00 22.52 H new ATOM 0 HD21 LEU A 37 12.077 15.155 8.888 1.00 30.42 H new ATOM 0 HD22 LEU A 37 11.867 13.418 9.217 1.00 30.42 H new ATOM 0 HD23 LEU A 37 11.324 14.102 7.667 1.00 30.42 H new ATOM 433 N LYS A 38 6.144 15.206 10.292 1.00 23.12 N ATOM 434 CA LYS A 38 5.421 16.450 10.059 1.00 75.24 C ATOM 435 C LYS A 38 6.387 17.610 9.841 1.00 32.41 C ATOM 436 O LYS A 38 7.322 17.803 10.615 1.00 14.54 O ATOM 437 CB LYS A 38 4.499 16.756 11.243 1.00 21.33 C ATOM 438 CG LYS A 38 3.158 16.048 11.168 1.00 53.32 C ATOM 439 CD LYS A 38 3.250 14.621 11.684 1.00 13.31 C ATOM 440 CE LYS A 38 3.501 14.587 13.184 1.00 21.43 C ATOM 441 NZ LYS A 38 4.734 13.822 13.523 1.00 42.14 N ATOM 0 H LYS A 38 5.866 14.709 11.138 1.00 23.12 H new ATOM 0 HA LYS A 38 4.820 16.328 9.158 1.00 75.24 H new ATOM 0 HB2 LYS A 38 5.001 16.469 12.167 1.00 21.33 H new ATOM 0 HB3 LYS A 38 4.330 17.832 11.293 1.00 21.33 H new ATOM 0 HG2 LYS A 38 2.421 16.600 11.752 1.00 53.32 H new ATOM 0 HG3 LYS A 38 2.807 16.041 10.136 1.00 53.32 H new ATOM 0 HD2 LYS A 38 2.326 14.090 11.456 1.00 13.31 H new ATOM 0 HD3 LYS A 38 4.054 14.097 11.167 1.00 13.31 H new ATOM 0 HE2 LYS A 38 3.591 15.606 13.560 1.00 21.43 H new ATOM 0 HE3 LYS A 38 2.645 14.136 13.685 1.00 21.43 H new ATOM 0 HZ1 LYS A 38 4.550 13.213 14.346 1.00 42.14 H new ATOM 0 HZ2 LYS A 38 5.011 13.233 12.712 1.00 42.14 H new ATOM 0 HZ3 LYS A 38 5.503 14.485 13.748 1.00 42.14 H new ATOM 455 N GLU A 39 6.152 18.378 8.781 1.00 0.14 N ATOM 456 CA GLU A 39 7.002 19.518 8.462 1.00 1.23 C ATOM 457 C GLU A 39 8.425 19.066 8.149 1.00 30.52 C ATOM 458 O GLU A 39 8.814 17.941 8.463 1.00 53.32 O ATOM 459 CB GLU A 39 7.017 20.513 9.625 1.00 11.43 C ATOM 460 CG GLU A 39 5.640 20.794 10.203 1.00 33.11 C ATOM 461 CD GLU A 39 4.668 21.319 9.164 1.00 12.21 C ATOM 462 OE1 GLU A 39 4.249 20.531 8.290 1.00 11.12 O ATOM 463 OE2 GLU A 39 4.325 22.519 9.226 1.00 23.45 O ATOM 0 H GLU A 39 5.381 18.231 8.130 1.00 0.14 H new ATOM 0 HA GLU A 39 6.592 20.007 7.579 1.00 1.23 H new ATOM 0 HB2 GLU A 39 7.661 20.126 10.415 1.00 11.43 H new ATOM 0 HB3 GLU A 39 7.457 21.450 9.285 1.00 11.43 H new ATOM 0 HG2 GLU A 39 5.240 19.879 10.640 1.00 33.11 H new ATOM 0 HG3 GLU A 39 5.730 21.520 11.011 1.00 33.11 H new ATOM 470 N ALA A 40 9.198 19.950 7.526 1.00 71.43 N ATOM 471 CA ALA A 40 10.578 19.642 7.171 1.00 70.34 C ATOM 472 C ALA A 40 11.251 20.836 6.502 1.00 34.33 C ATOM 473 O ALA A 40 12.445 21.071 6.690 1.00 60.14 O ATOM 474 CB ALA A 40 10.630 18.426 6.257 1.00 55.32 C ATOM 0 H ALA A 40 8.892 20.885 7.257 1.00 71.43 H new ATOM 0 HA ALA A 40 11.121 19.417 8.089 1.00 70.34 H new ATOM 0 HB1 ALA A 40 11.667 18.208 6.000 1.00 55.32 H new ATOM 0 HB2 ALA A 40 10.195 17.568 6.768 1.00 55.32 H new ATOM 0 HB3 ALA A 40 10.066 18.631 5.347 1.00 55.32 H new ATOM 480 N GLU A 41 10.479 21.585 5.721 1.00 72.22 N ATOM 481 CA GLU A 41 11.004 22.754 5.024 1.00 14.12 C ATOM 482 C GLU A 41 12.079 22.351 4.020 1.00 71.40 C ATOM 483 O GLU A 41 13.242 22.168 4.380 1.00 54.13 O ATOM 484 CB GLU A 41 11.577 23.759 6.026 1.00 33.54 C ATOM 485 CG GLU A 41 11.310 25.207 5.656 1.00 72.25 C ATOM 486 CD GLU A 41 12.318 26.161 6.266 1.00 41.40 C ATOM 487 OE1 GLU A 41 13.285 25.681 6.892 1.00 4.43 O ATOM 488 OE2 GLU A 41 12.140 27.388 6.116 1.00 75.05 O ATOM 0 H GLU A 41 9.489 21.404 5.555 1.00 72.22 H new ATOM 0 HA GLU A 41 10.182 23.221 4.482 1.00 14.12 H new ATOM 0 HB2 GLU A 41 11.153 23.560 7.010 1.00 33.54 H new ATOM 0 HB3 GLU A 41 12.653 23.606 6.106 1.00 33.54 H new ATOM 0 HG2 GLU A 41 11.328 25.310 4.571 1.00 72.25 H new ATOM 0 HG3 GLU A 41 10.308 25.483 5.985 1.00 72.25 H new ATOM 495 N GLU A 42 11.682 22.214 2.758 1.00 52.23 N ATOM 496 CA GLU A 42 12.611 21.831 1.702 1.00 11.14 C ATOM 497 C GLU A 42 12.851 22.992 0.741 1.00 53.01 C ATOM 498 O GLU A 42 11.940 23.764 0.441 1.00 54.13 O ATOM 499 CB GLU A 42 12.075 20.622 0.934 1.00 74.43 C ATOM 500 CG GLU A 42 13.094 19.994 -0.003 1.00 40.41 C ATOM 501 CD GLU A 42 12.487 19.574 -1.327 1.00 65.21 C ATOM 502 OE1 GLU A 42 11.604 20.298 -1.832 1.00 74.54 O ATOM 503 OE2 GLU A 42 12.897 18.521 -1.860 1.00 40.31 O ATOM 0 H GLU A 42 10.723 22.363 2.443 1.00 52.23 H new ATOM 0 HA GLU A 42 13.560 21.565 2.168 1.00 11.14 H new ATOM 0 HB2 GLU A 42 11.738 19.870 1.647 1.00 74.43 H new ATOM 0 HB3 GLU A 42 11.203 20.927 0.356 1.00 74.43 H new ATOM 0 HG2 GLU A 42 13.900 20.705 -0.186 1.00 40.41 H new ATOM 0 HG3 GLU A 42 13.539 19.124 0.480 1.00 40.41 H new ATOM 510 N LYS A 43 14.084 23.111 0.262 1.00 33.33 N ATOM 511 CA LYS A 43 14.447 24.176 -0.665 1.00 71.15 C ATOM 512 C LYS A 43 13.486 24.216 -1.849 1.00 22.20 C ATOM 513 O LYS A 43 13.889 24.625 -2.937 1.00 32.53 O ATOM 514 CB LYS A 43 15.880 23.980 -1.164 1.00 10.41 C ATOM 515 CG LYS A 43 16.736 25.230 -1.060 1.00 53.20 C ATOM 516 CD LYS A 43 16.344 26.264 -2.102 1.00 63.52 C ATOM 517 CE LYS A 43 15.352 27.271 -1.543 1.00 11.41 C ATOM 518 NZ LYS A 43 14.141 27.394 -2.402 1.00 13.25 N ATOM 0 H LYS A 43 14.850 22.482 0.501 1.00 33.33 H new ATOM 0 HA LYS A 43 14.381 25.125 -0.133 1.00 71.15 H new ATOM 0 HB2 LYS A 43 16.349 23.180 -0.591 1.00 10.41 H new ATOM 0 HB3 LYS A 43 15.852 23.654 -2.204 1.00 10.41 H new ATOM 0 HG2 LYS A 43 16.634 25.660 -0.064 1.00 53.20 H new ATOM 0 HG3 LYS A 43 17.786 24.965 -1.187 1.00 53.20 H new ATOM 0 HD2 LYS A 43 17.235 26.785 -2.452 1.00 63.52 H new ATOM 0 HD3 LYS A 43 15.908 25.763 -2.966 1.00 63.52 H new ATOM 0 HE2 LYS A 43 15.055 26.969 -0.539 1.00 11.41 H new ATOM 0 HE3 LYS A 43 15.834 28.244 -1.454 1.00 11.41 H new ATOM 0 HZ1 LYS A 43 13.332 27.693 -1.821 1.00 13.25 H new ATOM 0 HZ2 LYS A 43 14.313 28.100 -3.146 1.00 13.25 H new ATOM 0 HZ3 LYS A 43 13.931 26.474 -2.840 1.00 13.25 H new TER 532 LYS A 43