USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 262 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 4 TYR OH : rot 180:sc= -0.911 USER MOD Set 1.2: A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 6 CYS SG : rot 90:sc= -0.061 USER MOD Set 2.2: A 9 CYS SG : rot -97:sc= 2.4 USER MOD Set 2.3: A 26 CYS SG : rot -157:sc= -0.74! USER MOD Set 2.4: A 29 CYS SG : rot 151:sc= -1 USER MOD Single : A 7 THR OG1 : rot -94:sc= 0.79 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= -0.74 USER MOD Single : A 32 SER OG : rot 162:sc= -2.59! USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 18 N ASP A 2 4.407 1.643 -1.146 1.00 1.00 N ATOM 19 CA ASP A 2 4.833 1.943 0.211 1.00 1.00 C ATOM 20 C ASP A 2 4.710 3.448 0.458 1.00 1.00 C ATOM 21 O ASP A 2 5.478 4.236 -0.094 1.00 1.00 O ATOM 22 CB ASP A 2 6.294 1.545 0.430 1.00 1.00 C ATOM 23 CG ASP A 2 6.541 0.041 0.560 1.00 1.00 C ATOM 24 OD1 ASP A 2 6.749 -0.479 1.666 1.00 1.00 O ATOM 25 OD2 ASP A 2 6.513 -0.615 -0.551 1.00 1.00 O ATOM 0 HA ASP A 2 4.200 1.380 0.896 1.00 1.00 H new ATOM 0 HB2 ASP A 2 6.887 1.925 -0.402 1.00 1.00 H new ATOM 0 HB3 ASP A 2 6.658 2.037 1.332 1.00 1.00 H new ATOM 31 N ILE A 3 3.741 3.803 1.288 1.00 1.00 N ATOM 32 CA ILE A 3 3.508 5.199 1.615 1.00 1.00 C ATOM 33 C ILE A 3 3.270 5.333 3.120 1.00 1.00 C ATOM 34 O ILE A 3 2.589 4.526 3.748 1.00 1.00 O ATOM 35 CB ILE A 3 2.374 5.769 0.760 1.00 1.00 C ATOM 36 CG1 ILE A 3 2.723 5.700 -0.728 1.00 1.00 C ATOM 37 CG2 ILE A 3 2.017 7.189 1.200 1.00 1.00 C ATOM 38 CD1 ILE A 3 1.458 5.716 -1.589 1.00 1.00 C ATOM 0 H ILE A 3 3.107 3.147 1.745 1.00 1.00 H new ATOM 0 HA ILE A 3 4.387 5.797 1.376 1.00 1.00 H new ATOM 0 HB ILE A 3 1.488 5.153 0.912 1.00 1.00 H new ATOM 0 HG12 ILE A 3 3.360 6.543 -0.995 1.00 1.00 H new ATOM 0 HG13 ILE A 3 3.293 4.793 -0.930 1.00 1.00 H new ATOM 0 HG21 ILE A 3 1.209 7.571 0.576 1.00 1.00 H new ATOM 0 HG22 ILE A 3 1.697 7.177 2.242 1.00 1.00 H new ATOM 0 HG23 ILE A 3 2.890 7.833 1.096 1.00 1.00 H new ATOM 0 HD11 ILE A 3 1.734 5.666 -2.642 1.00 1.00 H new ATOM 0 HD12 ILE A 3 0.835 4.858 -1.336 1.00 1.00 H new ATOM 0 HD13 ILE A 3 0.903 6.635 -1.403 1.00 1.00 H new ATOM 50 N TYR A 4 3.856 6.387 3.693 1.00 1.00 N ATOM 51 CA TYR A 4 3.729 6.654 5.111 1.00 1.00 C ATOM 52 C TYR A 4 3.081 8.016 5.324 1.00 1.00 C ATOM 53 O TYR A 4 3.802 9.003 5.456 1.00 1.00 O ATOM 54 CB TYR A 4 5.108 6.604 5.763 1.00 1.00 C ATOM 55 CG TYR A 4 5.622 5.200 5.976 1.00 1.00 C ATOM 56 CD1 TYR A 4 5.107 4.416 7.014 1.00 1.00 C ATOM 57 CD2 TYR A 4 6.615 4.684 5.134 1.00 1.00 C ATOM 58 CE1 TYR A 4 5.583 3.115 7.212 1.00 1.00 C ATOM 59 CE2 TYR A 4 7.092 3.382 5.332 1.00 1.00 C ATOM 60 CZ TYR A 4 6.577 2.597 6.370 1.00 1.00 C ATOM 61 OH TYR A 4 7.040 1.330 6.563 1.00 1.00 O ATOM 0 H TYR A 4 4.423 7.067 3.187 1.00 1.00 H new ATOM 0 HA TYR A 4 3.096 5.896 5.572 1.00 1.00 H new ATOM 0 HB2 TYR A 4 5.816 7.151 5.140 1.00 1.00 H new ATOM 0 HB3 TYR A 4 5.066 7.117 6.724 1.00 1.00 H new ATOM 0 HD1 TYR A 4 4.342 4.815 7.663 1.00 1.00 H new ATOM 0 HD2 TYR A 4 7.013 5.289 4.333 1.00 1.00 H new ATOM 0 HE1 TYR A 4 5.185 2.510 8.013 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.858 2.983 4.683 1.00 1.00 H new ATOM 0 HH TYR A 4 7.725 1.127 5.893 1.00 1.00 H new ATOM 71 N VAL A 5 1.756 8.044 5.354 1.00 1.00 N ATOM 72 CA VAL A 5 1.039 9.291 5.552 1.00 1.00 C ATOM 73 C VAL A 5 0.687 9.443 7.034 1.00 1.00 C ATOM 74 O VAL A 5 0.120 8.533 7.637 1.00 1.00 O ATOM 75 CB VAL A 5 -0.187 9.341 4.638 1.00 1.00 C ATOM 76 CG1 VAL A 5 -0.864 10.712 4.703 1.00 1.00 C ATOM 77 CG2 VAL A 5 0.187 8.982 3.200 1.00 1.00 C ATOM 0 H VAL A 5 1.161 7.223 5.244 1.00 1.00 H new ATOM 0 HA VAL A 5 1.666 10.139 5.278 1.00 1.00 H new ATOM 0 HB VAL A 5 -0.901 8.598 4.994 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -1.732 10.721 4.044 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -1.183 10.912 5.726 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -0.160 11.481 4.385 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -0.702 9.025 2.571 1.00 1.00 H new ATOM 0 HG22 VAL A 5 0.928 9.690 2.829 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.602 7.975 3.173 1.00 1.00 H new ATOM 87 N CYS A 6 1.037 10.600 7.577 1.00 1.00 N ATOM 88 CA CYS A 6 0.765 10.882 8.976 1.00 1.00 C ATOM 89 C CYS A 6 -0.751 10.987 9.159 1.00 1.00 C ATOM 90 O CYS A 6 -1.461 11.413 8.251 1.00 1.00 O ATOM 91 CB CYS A 6 1.485 12.146 9.449 1.00 1.00 C ATOM 92 SG CYS A 6 1.500 12.388 11.263 1.00 1.00 S ATOM 0 H CYS A 6 1.506 11.353 7.073 1.00 1.00 H new ATOM 0 HA CYS A 6 1.150 10.071 9.594 1.00 1.00 H new ATOM 0 HB2 CYS A 6 2.514 12.116 9.092 1.00 1.00 H new ATOM 0 HB3 CYS A 6 1.012 13.012 8.985 1.00 1.00 H new ATOM 0 HG CYS A 6 2.551 11.814 11.769 1.00 1.00 H new ATOM 97 N THR A 7 -1.201 10.590 10.341 1.00 1.00 N ATOM 98 CA THR A 7 -2.618 10.634 10.654 1.00 1.00 C ATOM 99 C THR A 7 -2.910 11.761 11.648 1.00 1.00 C ATOM 100 O THR A 7 -3.950 11.760 12.304 1.00 1.00 O ATOM 101 CB THR A 7 -3.033 9.253 11.164 1.00 1.00 C ATOM 102 OG1 THR A 7 -2.264 9.075 12.351 1.00 1.00 O ATOM 103 CG2 THR A 7 -2.565 8.123 10.244 1.00 1.00 C ATOM 0 H THR A 7 -0.609 10.237 11.092 1.00 1.00 H new ATOM 0 HA THR A 7 -3.211 10.861 9.768 1.00 1.00 H new ATOM 0 HB THR A 7 -4.118 9.214 11.263 1.00 1.00 H new ATOM 0 HG1 THR A 7 -1.438 8.594 12.136 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.886 7.165 10.652 1.00 1.00 H new ATOM 0 HG22 THR A 7 -2.998 8.258 9.253 1.00 1.00 H new ATOM 0 HG23 THR A 7 -1.478 8.140 10.171 1.00 1.00 H new ATOM 111 N VAL A 8 -1.974 12.695 11.726 1.00 1.00 N ATOM 112 CA VAL A 8 -2.117 13.825 12.628 1.00 1.00 C ATOM 113 C VAL A 8 -2.262 15.110 11.810 1.00 1.00 C ATOM 114 O VAL A 8 -3.189 15.888 12.029 1.00 1.00 O ATOM 115 CB VAL A 8 -0.940 13.868 13.604 1.00 1.00 C ATOM 116 CG1 VAL A 8 -0.989 15.130 14.468 1.00 1.00 C ATOM 117 CG2 VAL A 8 -0.902 12.609 14.473 1.00 1.00 C ATOM 0 H VAL A 8 -1.113 12.692 11.179 1.00 1.00 H new ATOM 0 HA VAL A 8 -3.019 13.720 13.231 1.00 1.00 H new ATOM 0 HB VAL A 8 -0.021 13.899 13.019 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -0.141 15.135 15.153 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -0.944 16.011 13.828 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -1.917 15.144 15.040 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -0.056 12.665 15.158 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -1.827 12.533 15.044 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -0.796 11.731 13.836 1.00 1.00 H new ATOM 127 N CYS A 9 -1.333 15.291 10.882 1.00 1.00 N ATOM 128 CA CYS A 9 -1.346 16.468 10.030 1.00 1.00 C ATOM 129 C CYS A 9 -1.757 16.036 8.621 1.00 1.00 C ATOM 130 O CYS A 9 -2.283 16.839 7.851 1.00 1.00 O ATOM 131 CB CYS A 9 0.004 17.185 10.036 1.00 1.00 C ATOM 132 SG CYS A 9 1.461 16.080 9.954 1.00 1.00 S ATOM 0 H CYS A 9 -0.567 14.642 10.702 1.00 1.00 H new ATOM 0 HA CYS A 9 -2.068 17.190 10.413 1.00 1.00 H new ATOM 0 HB2 CYS A 9 0.038 17.872 9.190 1.00 1.00 H new ATOM 0 HB3 CYS A 9 0.074 17.789 10.940 1.00 1.00 H new ATOM 0 HG CYS A 9 1.927 15.887 11.152 1.00 1.00 H new ATOM 137 N GLY A 10 -1.502 14.769 8.327 1.00 1.00 N ATOM 138 CA GLY A 10 -1.840 14.222 7.024 1.00 1.00 C ATOM 139 C GLY A 10 -0.679 14.392 6.041 1.00 1.00 C ATOM 140 O GLY A 10 -0.849 14.391 4.824 1.00 1.00 O ATOM 0 H GLY A 10 -1.066 14.106 8.968 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -2.087 13.165 7.122 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -2.727 14.721 6.635 1.00 1.00 H new ATOM 144 N TYR A 11 0.522 14.540 6.606 1.00 1.00 N ATOM 145 CA TYR A 11 1.721 14.714 5.813 1.00 1.00 C ATOM 146 C TYR A 11 1.934 13.496 4.925 1.00 1.00 C ATOM 147 O TYR A 11 1.287 12.474 5.152 1.00 1.00 O ATOM 148 CB TYR A 11 2.916 14.923 6.739 1.00 1.00 C ATOM 149 CG TYR A 11 4.210 15.177 6.004 1.00 1.00 C ATOM 150 CD1 TYR A 11 4.330 16.287 5.159 1.00 1.00 C ATOM 151 CD2 TYR A 11 5.292 14.304 6.169 1.00 1.00 C ATOM 152 CE1 TYR A 11 5.530 16.522 4.478 1.00 1.00 C ATOM 153 CE2 TYR A 11 6.492 14.540 5.488 1.00 1.00 C ATOM 154 CZ TYR A 11 6.611 15.649 4.642 1.00 1.00 C ATOM 155 OH TYR A 11 7.780 15.878 3.978 1.00 1.00 O ATOM 0 H TYR A 11 0.680 14.541 7.614 1.00 1.00 H new ATOM 0 HA TYR A 11 1.615 15.591 5.174 1.00 1.00 H new ATOM 0 HB2 TYR A 11 2.711 15.766 7.399 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.033 14.043 7.372 1.00 1.00 H new ATOM 0 HD1 TYR A 11 3.496 16.962 5.033 1.00 1.00 H new ATOM 0 HD2 TYR A 11 5.201 13.448 6.822 1.00 1.00 H new ATOM 0 HE1 TYR A 11 5.622 17.378 3.826 1.00 1.00 H new ATOM 0 HE2 TYR A 11 7.326 13.866 5.615 1.00 1.00 H new ATOM 0 HH TYR A 11 8.427 15.178 4.205 1.00 1.00 H new ATOM 165 N GLU A 12 2.819 13.622 3.947 1.00 1.00 N ATOM 166 CA GLU A 12 3.097 12.518 3.042 1.00 1.00 C ATOM 167 C GLU A 12 4.604 12.271 2.956 1.00 1.00 C ATOM 168 O GLU A 12 5.410 13.187 2.806 1.00 1.00 O ATOM 169 CB GLU A 12 2.505 12.783 1.657 1.00 1.00 C ATOM 170 CG GLU A 12 1.176 12.045 1.479 1.00 1.00 C ATOM 171 CD GLU A 12 0.218 12.847 0.595 1.00 1.00 C ATOM 172 OE1 GLU A 12 0.555 13.167 -0.555 1.00 1.00 O ATOM 173 OE2 GLU A 12 -0.913 13.138 1.142 1.00 1.00 O ATOM 0 H GLU A 12 3.353 14.471 3.761 1.00 1.00 H new ATOM 0 HA GLU A 12 2.623 11.620 3.438 1.00 1.00 H new ATOM 0 HB2 GLU A 12 2.352 13.854 1.522 1.00 1.00 H new ATOM 0 HB3 GLU A 12 3.209 12.462 0.889 1.00 1.00 H new ATOM 0 HG2 GLU A 12 1.356 11.067 1.033 1.00 1.00 H new ATOM 0 HG3 GLU A 12 0.719 11.872 2.453 1.00 1.00 H new ATOM 181 N TYR A 13 4.972 10.991 3.056 1.00 1.00 N ATOM 182 CA TYR A 13 6.363 10.589 2.995 1.00 1.00 C ATOM 183 C TYR A 13 6.607 9.759 1.743 1.00 1.00 C ATOM 184 O TYR A 13 5.639 9.345 1.107 1.00 1.00 O ATOM 185 CB TYR A 13 6.717 9.795 4.248 1.00 1.00 C ATOM 186 CG TYR A 13 8.143 9.297 4.264 1.00 1.00 C ATOM 187 CD1 TYR A 13 9.202 10.210 4.307 1.00 1.00 C ATOM 188 CD2 TYR A 13 8.404 7.922 4.235 1.00 1.00 C ATOM 189 CE1 TYR A 13 10.524 9.748 4.321 1.00 1.00 C ATOM 190 CE2 TYR A 13 9.726 7.460 4.249 1.00 1.00 C ATOM 191 CZ TYR A 13 10.786 8.373 4.292 1.00 1.00 C ATOM 192 OH TYR A 13 12.073 7.923 4.305 1.00 1.00 O ATOM 0 H TYR A 13 4.317 10.219 3.180 1.00 1.00 H new ATOM 0 HA TYR A 13 6.999 11.473 2.949 1.00 1.00 H new ATOM 0 HB2 TYR A 13 6.549 10.421 5.124 1.00 1.00 H new ATOM 0 HB3 TYR A 13 6.042 8.943 4.331 1.00 1.00 H new ATOM 0 HD1 TYR A 13 9.000 11.271 4.329 1.00 1.00 H new ATOM 0 HD2 TYR A 13 7.586 7.218 4.202 1.00 1.00 H new ATOM 0 HE1 TYR A 13 11.342 10.453 4.354 1.00 1.00 H new ATOM 0 HE2 TYR A 13 9.928 6.399 4.227 1.00 1.00 H new ATOM 0 HH TYR A 13 12.077 6.943 4.282 1.00 1.00 H new ATOM 202 N ASP A 14 7.871 9.535 1.416 1.00 1.00 N ATOM 203 CA ASP A 14 8.213 8.753 0.240 1.00 1.00 C ATOM 204 C ASP A 14 9.405 7.850 0.562 1.00 1.00 C ATOM 205 O ASP A 14 10.566 8.231 0.434 1.00 1.00 O ATOM 206 CB ASP A 14 8.608 9.660 -0.928 1.00 1.00 C ATOM 207 CG ASP A 14 8.380 9.062 -2.317 1.00 1.00 C ATOM 208 OD1 ASP A 14 7.655 9.631 -3.147 1.00 1.00 O ATOM 209 OD2 ASP A 14 8.991 7.946 -2.537 1.00 1.00 O ATOM 0 H ASP A 14 8.671 9.881 1.945 1.00 1.00 H new ATOM 0 HA ASP A 14 7.339 8.164 -0.040 1.00 1.00 H new ATOM 0 HB2 ASP A 14 8.045 10.590 -0.853 1.00 1.00 H new ATOM 0 HB3 ASP A 14 9.663 9.917 -0.828 1.00 1.00 H new ATOM 215 N PRO A 15 9.086 6.626 0.989 1.00 1.00 N ATOM 216 CA PRO A 15 10.052 5.610 1.347 1.00 1.00 C ATOM 217 C PRO A 15 11.274 5.726 0.447 1.00 1.00 C ATOM 218 O PRO A 15 11.228 5.240 -0.683 1.00 1.00 O ATOM 219 CB PRO A 15 9.328 4.284 1.119 1.00 1.00 C ATOM 220 CG PRO A 15 7.880 4.691 1.592 1.00 1.00 C ATOM 221 CD PRO A 15 7.731 6.144 1.150 1.00 1.00 C ATOM 0 HA PRO A 15 10.404 5.703 2.374 1.00 1.00 H new ATOM 0 HB2 PRO A 15 9.354 3.967 0.077 1.00 1.00 H new ATOM 0 HB3 PRO A 15 9.748 3.471 1.710 1.00 1.00 H new ATOM 0 HG2 PRO A 15 7.120 4.057 1.136 1.00 1.00 H new ATOM 0 HG3 PRO A 15 7.772 4.591 2.672 1.00 1.00 H new ATOM 0 HD2 PRO A 15 7.172 6.218 0.217 1.00 1.00 H new ATOM 0 HD3 PRO A 15 7.189 6.729 1.893 1.00 1.00 H new ATOM 229 N ALA A 16 12.324 6.358 0.950 1.00 1.00 N ATOM 230 CA ALA A 16 13.540 6.525 0.173 1.00 1.00 C ATOM 231 C ALA A 16 14.556 7.328 0.988 1.00 1.00 C ATOM 232 O ALA A 16 14.844 8.479 0.666 1.00 1.00 O ATOM 233 CB ALA A 16 13.204 7.193 -1.162 1.00 1.00 C ATOM 0 H ALA A 16 12.358 6.761 1.887 1.00 1.00 H new ATOM 0 HA ALA A 16 13.989 5.557 -0.050 1.00 1.00 H new ATOM 0 HB1 ALA A 16 14.116 7.319 -1.746 1.00 1.00 H new ATOM 0 HB2 ALA A 16 12.502 6.568 -1.715 1.00 1.00 H new ATOM 0 HB3 ALA A 16 12.754 8.168 -0.978 1.00 1.00 H new ATOM 239 N PHE A 17 15.068 6.689 2.029 1.00 1.00 N ATOM 240 CA PHE A 17 16.045 7.329 2.894 1.00 1.00 C ATOM 241 C PHE A 17 17.185 6.369 3.239 1.00 1.00 C ATOM 242 O PHE A 17 17.136 5.190 2.890 1.00 1.00 O ATOM 243 CB PHE A 17 15.316 7.719 4.181 1.00 1.00 C ATOM 244 CG PHE A 17 15.332 9.220 4.475 1.00 1.00 C ATOM 245 CD1 PHE A 17 15.241 10.114 3.454 1.00 1.00 C ATOM 246 CD2 PHE A 17 15.438 9.661 5.758 1.00 1.00 C ATOM 247 CE1 PHE A 17 15.257 11.509 3.727 1.00 1.00 C ATOM 248 CE2 PHE A 17 15.454 11.055 6.030 1.00 1.00 C ATOM 249 CZ PHE A 17 15.362 11.949 5.010 1.00 1.00 C ATOM 0 H PHE A 17 14.825 5.734 2.293 1.00 1.00 H new ATOM 0 HA PHE A 17 16.475 8.195 2.391 1.00 1.00 H new ATOM 0 HB2 PHE A 17 14.281 7.383 4.116 1.00 1.00 H new ATOM 0 HB3 PHE A 17 15.771 7.190 5.019 1.00 1.00 H new ATOM 0 HD1 PHE A 17 15.157 9.764 2.436 1.00 1.00 H new ATOM 0 HD2 PHE A 17 15.510 8.951 6.569 1.00 1.00 H new ATOM 0 HE1 PHE A 17 15.186 12.219 2.916 1.00 1.00 H new ATOM 0 HE2 PHE A 17 15.539 11.405 7.048 1.00 1.00 H new ATOM 0 HZ PHE A 17 15.372 13.009 5.218 1.00 1.00 H new ATOM 259 N GLU A 18 18.186 6.909 3.918 1.00 1.00 N ATOM 260 CA GLU A 18 19.336 6.115 4.315 1.00 1.00 C ATOM 261 C GLU A 18 18.903 4.979 5.244 1.00 1.00 C ATOM 262 O GLU A 18 19.461 3.884 5.194 1.00 1.00 O ATOM 263 CB GLU A 18 20.403 6.988 4.976 1.00 1.00 C ATOM 264 CG GLU A 18 19.771 7.986 5.949 1.00 1.00 C ATOM 265 CD GLU A 18 20.594 8.096 7.234 1.00 1.00 C ATOM 266 OE1 GLU A 18 20.045 7.949 8.336 1.00 1.00 O ATOM 267 OE2 GLU A 18 21.847 8.344 7.059 1.00 1.00 O ATOM 0 H GLU A 18 18.224 7.887 4.203 1.00 1.00 H new ATOM 0 HA GLU A 18 19.776 5.677 3.419 1.00 1.00 H new ATOM 0 HB2 GLU A 18 21.115 6.357 5.508 1.00 1.00 H new ATOM 0 HB3 GLU A 18 20.963 7.526 4.211 1.00 1.00 H new ATOM 0 HG2 GLU A 18 19.698 8.965 5.475 1.00 1.00 H new ATOM 0 HG3 GLU A 18 18.755 7.672 6.189 1.00 1.00 H new ATOM 275 N ASP A 19 17.912 5.280 6.071 1.00 1.00 N ATOM 276 CA ASP A 19 17.398 4.298 7.010 1.00 1.00 C ATOM 277 C ASP A 19 16.126 4.843 7.665 1.00 1.00 C ATOM 278 O ASP A 19 15.655 5.923 7.311 1.00 1.00 O ATOM 279 CB ASP A 19 18.414 4.011 8.118 1.00 1.00 C ATOM 280 CG ASP A 19 18.676 2.527 8.386 1.00 1.00 C ATOM 281 OD1 ASP A 19 18.105 1.934 9.314 1.00 1.00 O ATOM 282 OD2 ASP A 19 19.518 1.969 7.584 1.00 1.00 O ATOM 0 H ASP A 19 17.452 6.190 6.110 1.00 1.00 H new ATOM 0 HA ASP A 19 17.195 3.379 6.460 1.00 1.00 H new ATOM 0 HB2 ASP A 19 19.358 4.490 7.858 1.00 1.00 H new ATOM 0 HB3 ASP A 19 18.064 4.475 9.040 1.00 1.00 H new ATOM 288 N LEU A 20 15.607 4.069 8.608 1.00 1.00 N ATOM 289 CA LEU A 20 14.399 4.460 9.315 1.00 1.00 C ATOM 290 C LEU A 20 14.489 3.991 10.768 1.00 1.00 C ATOM 291 O LEU A 20 13.984 2.936 11.145 1.00 1.00 O ATOM 292 CB LEU A 20 13.159 3.950 8.579 1.00 1.00 C ATOM 293 CG LEU A 20 11.910 4.829 8.677 1.00 1.00 C ATOM 294 CD1 LEU A 20 11.542 5.413 7.312 1.00 1.00 C ATOM 295 CD2 LEU A 20 10.747 4.061 9.305 1.00 1.00 C ATOM 0 H LEU A 20 16.001 3.174 8.898 1.00 1.00 H new ATOM 0 HA LEU A 20 14.304 5.546 9.336 1.00 1.00 H new ATOM 0 HB2 LEU A 20 13.411 3.828 7.526 1.00 1.00 H new ATOM 0 HB3 LEU A 20 12.914 2.961 8.965 1.00 1.00 H new ATOM 0 HG LEU A 20 12.134 5.668 9.336 1.00 1.00 H new ATOM 0 HD11 LEU A 20 10.651 6.033 7.410 1.00 1.00 H new ATOM 0 HD12 LEU A 20 12.368 6.020 6.941 1.00 1.00 H new ATOM 0 HD13 LEU A 20 11.344 4.602 6.611 1.00 1.00 H new ATOM 0 HD21 LEU A 20 9.872 4.709 9.363 1.00 1.00 H new ATOM 0 HD22 LEU A 20 10.514 3.190 8.693 1.00 1.00 H new ATOM 0 HD23 LEU A 20 11.025 3.736 10.308 1.00 1.00 H new ATOM 307 N PRO A 21 15.155 4.810 11.585 1.00 1.00 N ATOM 308 CA PRO A 21 15.360 4.564 12.998 1.00 1.00 C ATOM 309 C PRO A 21 14.018 4.313 13.672 1.00 1.00 C ATOM 310 O PRO A 21 12.990 4.419 13.006 1.00 1.00 O ATOM 311 CB PRO A 21 16.008 5.841 13.526 1.00 1.00 C ATOM 312 CG PRO A 21 16.800 6.364 12.252 1.00 1.00 C ATOM 313 CD PRO A 21 15.761 6.057 11.175 1.00 1.00 C ATOM 0 HA PRO A 21 15.981 3.690 13.192 1.00 1.00 H new ATOM 0 HB2 PRO A 21 15.266 6.562 13.869 1.00 1.00 H new ATOM 0 HB3 PRO A 21 16.673 5.643 14.366 1.00 1.00 H new ATOM 0 HG2 PRO A 21 17.040 7.425 12.313 1.00 1.00 H new ATOM 0 HG3 PRO A 21 17.739 5.833 12.094 1.00 1.00 H new ATOM 0 HD2 PRO A 21 15.019 6.852 11.104 1.00 1.00 H new ATOM 0 HD3 PRO A 21 16.225 5.966 10.193 1.00 1.00 H new ATOM 321 N ASP A 22 14.051 3.989 14.956 1.00 1.00 N ATOM 322 CA ASP A 22 12.827 3.727 15.694 1.00 1.00 C ATOM 323 C ASP A 22 12.501 4.933 16.576 1.00 1.00 C ATOM 324 O ASP A 22 12.391 4.803 17.794 1.00 1.00 O ATOM 325 CB ASP A 22 12.981 2.505 16.600 1.00 1.00 C ATOM 326 CG ASP A 22 14.343 2.374 17.283 1.00 1.00 C ATOM 327 OD1 ASP A 22 14.525 2.804 18.433 1.00 1.00 O ATOM 328 OD2 ASP A 22 15.254 1.795 16.578 1.00 1.00 O ATOM 0 H ASP A 22 14.907 3.902 15.505 1.00 1.00 H new ATOM 0 HA ASP A 22 12.031 3.542 14.973 1.00 1.00 H new ATOM 0 HB2 ASP A 22 12.208 2.541 17.368 1.00 1.00 H new ATOM 0 HB3 ASP A 22 12.800 1.608 16.008 1.00 1.00 H new ATOM 334 N ASP A 23 12.355 6.080 15.928 1.00 1.00 N ATOM 335 CA ASP A 23 12.044 7.308 16.640 1.00 1.00 C ATOM 336 C ASP A 23 12.013 8.472 15.648 1.00 1.00 C ATOM 337 O ASP A 23 12.790 9.418 15.772 1.00 1.00 O ATOM 338 CB ASP A 23 13.105 7.615 17.698 1.00 1.00 C ATOM 339 CG ASP A 23 12.601 8.396 18.913 1.00 1.00 C ATOM 340 OD1 ASP A 23 12.630 7.899 20.048 1.00 1.00 O ATOM 341 OD2 ASP A 23 12.156 9.579 18.654 1.00 1.00 O ATOM 0 H ASP A 23 12.446 6.184 14.917 1.00 1.00 H new ATOM 0 HA ASP A 23 11.077 7.181 17.127 1.00 1.00 H new ATOM 0 HB2 ASP A 23 13.535 6.675 18.043 1.00 1.00 H new ATOM 0 HB3 ASP A 23 13.910 8.181 17.230 1.00 1.00 H new ATOM 347 N TRP A 24 11.108 8.365 14.687 1.00 1.00 N ATOM 348 CA TRP A 24 10.965 9.399 13.675 1.00 1.00 C ATOM 349 C TRP A 24 9.742 10.245 14.033 1.00 1.00 C ATOM 350 O TRP A 24 8.690 9.708 14.376 1.00 1.00 O ATOM 351 CB TRP A 24 10.880 8.787 12.276 1.00 1.00 C ATOM 352 CG TRP A 24 11.236 9.759 11.148 1.00 1.00 C ATOM 353 CD1 TRP A 24 12.326 10.530 11.038 1.00 1.00 C ATOM 354 CD2 TRP A 24 10.450 10.033 9.970 1.00 1.00 C ATOM 355 NE1 TRP A 24 12.301 11.279 9.879 1.00 1.00 N ATOM 356 CE2 TRP A 24 11.123 10.967 9.209 1.00 1.00 C ATOM 357 CE3 TRP A 24 9.212 9.510 9.560 1.00 1.00 C ATOM 358 CZ2 TRP A 24 10.637 11.459 7.992 1.00 1.00 C ATOM 359 CZ3 TRP A 24 8.738 10.012 8.341 1.00 1.00 C ATOM 360 CH2 TRP A 24 9.404 10.952 7.564 1.00 1.00 C ATOM 0 H TRP A 24 10.466 7.579 14.587 1.00 1.00 H new ATOM 0 HA TRP A 24 11.842 10.046 13.657 1.00 1.00 H new ATOM 0 HB2 TRP A 24 11.548 7.928 12.225 1.00 1.00 H new ATOM 0 HB3 TRP A 24 9.869 8.414 12.115 1.00 1.00 H new ATOM 0 HD1 TRP A 24 13.124 10.562 11.765 1.00 1.00 H new ATOM 0 HE1 TRP A 24 13.015 11.939 9.571 1.00 1.00 H new ATOM 0 HE3 TRP A 24 8.668 8.778 10.139 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 11.183 12.190 7.414 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 7.789 9.643 7.980 1.00 1.00 H new ATOM 0 HH2 TRP A 24 8.972 11.290 6.634 1.00 1.00 H new ATOM 371 N ALA A 25 9.921 11.555 13.939 1.00 1.00 N ATOM 372 CA ALA A 25 8.845 12.481 14.248 1.00 1.00 C ATOM 373 C ALA A 25 8.533 13.325 13.011 1.00 1.00 C ATOM 374 O ALA A 25 9.443 13.760 12.306 1.00 1.00 O ATOM 375 CB ALA A 25 9.238 13.336 15.454 1.00 1.00 C ATOM 0 H ALA A 25 10.795 11.997 13.653 1.00 1.00 H new ATOM 0 HA ALA A 25 7.937 11.940 14.514 1.00 1.00 H new ATOM 0 HB1 ALA A 25 8.431 14.031 15.686 1.00 1.00 H new ATOM 0 HB2 ALA A 25 9.420 12.691 16.314 1.00 1.00 H new ATOM 0 HB3 ALA A 25 10.144 13.896 15.223 1.00 1.00 H new ATOM 381 N CYS A 26 7.244 13.531 12.783 1.00 1.00 N ATOM 382 CA CYS A 26 6.801 14.317 11.644 1.00 1.00 C ATOM 383 C CYS A 26 7.501 15.675 11.695 1.00 1.00 C ATOM 384 O CYS A 26 7.583 16.328 12.734 1.00 1.00 O ATOM 385 CB CYS A 26 5.278 14.460 11.613 1.00 1.00 C ATOM 386 SG CYS A 26 4.543 14.477 9.937 1.00 1.00 S ATOM 0 H CYS A 26 6.492 13.167 13.368 1.00 1.00 H new ATOM 0 HA CYS A 26 7.071 13.806 10.720 1.00 1.00 H new ATOM 0 HB2 CYS A 26 4.838 13.639 12.179 1.00 1.00 H new ATOM 0 HB3 CYS A 26 5.003 15.383 12.124 1.00 1.00 H new ATOM 0 HG CYS A 26 3.384 15.065 9.977 1.00 1.00 H new ATOM 391 N PRO A 27 8.011 16.092 10.534 1.00 1.00 N ATOM 392 CA PRO A 27 8.711 17.346 10.353 1.00 1.00 C ATOM 393 C PRO A 27 7.718 18.498 10.403 1.00 1.00 C ATOM 394 O PRO A 27 8.137 19.649 10.287 1.00 1.00 O ATOM 395 CB PRO A 27 9.356 17.239 8.972 1.00 1.00 C ATOM 396 CG PRO A 27 8.267 16.367 8.204 1.00 1.00 C ATOM 397 CD PRO A 27 7.932 15.350 9.294 1.00 1.00 C ATOM 0 HA PRO A 27 9.454 17.532 11.129 1.00 1.00 H new ATOM 0 HB2 PRO A 27 9.507 18.214 8.509 1.00 1.00 H new ATOM 0 HB3 PRO A 27 10.329 16.749 9.007 1.00 1.00 H new ATOM 0 HG2 PRO A 27 7.400 16.954 7.900 1.00 1.00 H new ATOM 0 HG3 PRO A 27 8.666 15.899 7.304 1.00 1.00 H new ATOM 0 HD2 PRO A 27 6.937 14.929 9.149 1.00 1.00 H new ATOM 0 HD3 PRO A 27 8.635 14.517 9.287 1.00 1.00 H new ATOM 405 N VAL A 28 6.443 18.176 10.571 1.00 1.00 N ATOM 406 CA VAL A 28 5.415 19.200 10.631 1.00 1.00 C ATOM 407 C VAL A 28 4.799 19.217 12.031 1.00 1.00 C ATOM 408 O VAL A 28 5.304 19.891 12.927 1.00 1.00 O ATOM 409 CB VAL A 28 4.382 18.970 9.526 1.00 1.00 C ATOM 410 CG1 VAL A 28 3.320 20.072 9.529 1.00 1.00 C ATOM 411 CG2 VAL A 28 5.057 18.864 8.157 1.00 1.00 C ATOM 0 H VAL A 28 6.099 17.220 10.667 1.00 1.00 H new ATOM 0 HA VAL A 28 5.847 20.185 10.454 1.00 1.00 H new ATOM 0 HB VAL A 28 3.882 18.022 9.728 1.00 1.00 H new ATOM 0 HG11 VAL A 28 2.598 19.884 8.734 1.00 1.00 H new ATOM 0 HG12 VAL A 28 2.807 20.080 10.491 1.00 1.00 H new ATOM 0 HG13 VAL A 28 3.798 21.038 9.365 1.00 1.00 H new ATOM 0 HG21 VAL A 28 4.300 18.701 7.390 1.00 1.00 H new ATOM 0 HG22 VAL A 28 5.596 19.787 7.944 1.00 1.00 H new ATOM 0 HG23 VAL A 28 5.757 18.028 8.160 1.00 1.00 H new ATOM 421 N CYS A 29 3.715 18.468 12.175 1.00 1.00 N ATOM 422 CA CYS A 29 3.025 18.388 13.450 1.00 1.00 C ATOM 423 C CYS A 29 4.072 18.217 14.553 1.00 1.00 C ATOM 424 O CYS A 29 3.992 18.867 15.596 1.00 1.00 O ATOM 425 CB CYS A 29 1.991 17.260 13.466 1.00 1.00 C ATOM 426 SG CYS A 29 2.679 15.586 13.194 1.00 1.00 S ATOM 0 H CYS A 29 3.298 17.911 11.429 1.00 1.00 H new ATOM 0 HA CYS A 29 2.465 19.307 13.620 1.00 1.00 H new ATOM 0 HB2 CYS A 29 1.474 17.274 14.425 1.00 1.00 H new ATOM 0 HB3 CYS A 29 1.244 17.460 12.698 1.00 1.00 H new ATOM 0 HG CYS A 29 1.938 14.708 13.802 1.00 1.00 H new ATOM 431 N GLY A 30 5.029 17.341 14.286 1.00 1.00 N ATOM 432 CA GLY A 30 6.089 17.077 15.243 1.00 1.00 C ATOM 433 C GLY A 30 5.680 15.980 16.227 1.00 1.00 C ATOM 434 O GLY A 30 6.069 16.011 17.394 1.00 1.00 O ATOM 0 H GLY A 30 5.092 16.805 13.420 1.00 1.00 H new ATOM 0 HA2 GLY A 30 6.994 16.777 14.715 1.00 1.00 H new ATOM 0 HA3 GLY A 30 6.326 17.990 15.789 1.00 1.00 H new ATOM 438 N ALA A 31 4.900 15.035 15.722 1.00 1.00 N ATOM 439 CA ALA A 31 4.434 13.931 16.540 1.00 1.00 C ATOM 440 C ALA A 31 5.361 12.729 16.347 1.00 1.00 C ATOM 441 O ALA A 31 6.107 12.669 15.370 1.00 1.00 O ATOM 442 CB ALA A 31 2.980 13.609 16.185 1.00 1.00 C ATOM 0 H ALA A 31 4.579 15.013 14.754 1.00 1.00 H new ATOM 0 HA ALA A 31 4.460 14.200 17.596 1.00 1.00 H new ATOM 0 HB1 ALA A 31 2.630 12.780 16.800 1.00 1.00 H new ATOM 0 HB2 ALA A 31 2.358 14.485 16.370 1.00 1.00 H new ATOM 0 HB3 ALA A 31 2.915 13.333 15.133 1.00 1.00 H new ATOM 448 N SER A 32 5.283 11.803 17.290 1.00 1.00 N ATOM 449 CA SER A 32 6.106 10.607 17.235 1.00 1.00 C ATOM 450 C SER A 32 5.631 9.697 16.100 1.00 1.00 C ATOM 451 O SER A 32 4.462 9.733 15.719 1.00 1.00 O ATOM 452 CB SER A 32 6.075 9.855 18.567 1.00 1.00 C ATOM 453 OG SER A 32 4.754 9.753 19.092 1.00 1.00 O ATOM 0 H SER A 32 4.662 11.856 18.097 1.00 1.00 H new ATOM 0 HA SER A 32 7.136 10.909 17.044 1.00 1.00 H new ATOM 0 HB2 SER A 32 6.488 8.856 18.429 1.00 1.00 H new ATOM 0 HB3 SER A 32 6.713 10.367 19.287 1.00 1.00 H new ATOM 0 HG SER A 32 4.722 9.037 19.761 1.00 1.00 H new ATOM 459 N LYS A 33 6.563 8.903 15.593 1.00 1.00 N ATOM 460 CA LYS A 33 6.253 7.985 14.510 1.00 1.00 C ATOM 461 C LYS A 33 4.871 7.373 14.743 1.00 1.00 C ATOM 462 O LYS A 33 4.047 7.327 13.832 1.00 1.00 O ATOM 463 CB LYS A 33 7.366 6.946 14.353 1.00 1.00 C ATOM 464 CG LYS A 33 7.083 6.012 13.175 1.00 1.00 C ATOM 465 CD LYS A 33 6.390 4.732 13.646 1.00 1.00 C ATOM 466 CE LYS A 33 6.952 3.507 12.921 1.00 1.00 C ATOM 467 NZ LYS A 33 6.604 2.268 13.652 1.00 1.00 N ATOM 0 H LYS A 33 7.532 8.876 15.912 1.00 1.00 H new ATOM 0 HA LYS A 33 6.209 8.519 13.561 1.00 1.00 H new ATOM 0 HB2 LYS A 33 8.320 7.450 14.200 1.00 1.00 H new ATOM 0 HB3 LYS A 33 7.456 6.363 15.270 1.00 1.00 H new ATOM 0 HG2 LYS A 33 6.455 6.522 12.444 1.00 1.00 H new ATOM 0 HG3 LYS A 33 8.017 5.761 12.673 1.00 1.00 H new ATOM 0 HD2 LYS A 33 6.524 4.616 14.721 1.00 1.00 H new ATOM 0 HD3 LYS A 33 5.318 4.807 13.465 1.00 1.00 H new ATOM 0 HE2 LYS A 33 6.554 3.462 11.907 1.00 1.00 H new ATOM 0 HE3 LYS A 33 8.035 3.593 12.834 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 6.993 1.446 13.147 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 7.005 2.306 14.611 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 5.570 2.180 13.713 1.00 1.00 H new ATOM 480 N ASP A 34 4.660 6.919 15.970 1.00 1.00 N ATOM 481 CA ASP A 34 3.391 6.312 16.335 1.00 1.00 C ATOM 482 C ASP A 34 2.246 7.216 15.872 1.00 1.00 C ATOM 483 O ASP A 34 1.848 8.136 16.586 1.00 1.00 O ATOM 484 CB ASP A 34 3.276 6.145 17.852 1.00 1.00 C ATOM 485 CG ASP A 34 3.634 7.389 18.668 1.00 1.00 C ATOM 486 OD1 ASP A 34 2.843 8.339 18.765 1.00 1.00 O ATOM 487 OD2 ASP A 34 4.795 7.358 19.229 1.00 1.00 O ATOM 0 H ASP A 34 5.346 6.959 16.724 1.00 1.00 H new ATOM 0 HA ASP A 34 3.337 5.333 15.859 1.00 1.00 H new ATOM 0 HB2 ASP A 34 2.254 5.852 18.094 1.00 1.00 H new ATOM 0 HB3 ASP A 34 3.925 5.326 18.163 1.00 1.00 H new ATOM 493 N ALA A 35 1.749 6.923 14.680 1.00 1.00 N ATOM 494 CA ALA A 35 0.658 7.697 14.113 1.00 1.00 C ATOM 495 C ALA A 35 0.602 7.462 12.602 1.00 1.00 C ATOM 496 O ALA A 35 -0.461 7.562 11.992 1.00 1.00 O ATOM 497 CB ALA A 35 0.842 9.174 14.465 1.00 1.00 C ATOM 0 H ALA A 35 2.082 6.160 14.091 1.00 1.00 H new ATOM 0 HA ALA A 35 -0.296 7.378 14.533 1.00 1.00 H new ATOM 0 HB1 ALA A 35 0.023 9.754 14.039 1.00 1.00 H new ATOM 0 HB2 ALA A 35 0.845 9.292 15.549 1.00 1.00 H new ATOM 0 HB3 ALA A 35 1.789 9.530 14.058 1.00 1.00 H new ATOM 503 N PHE A 36 1.763 7.152 12.040 1.00 1.00 N ATOM 504 CA PHE A 36 1.859 6.901 10.612 1.00 1.00 C ATOM 505 C PHE A 36 1.330 5.508 10.263 1.00 1.00 C ATOM 506 O PHE A 36 1.593 4.544 10.979 1.00 1.00 O ATOM 507 CB PHE A 36 3.343 6.978 10.244 1.00 1.00 C ATOM 508 CG PHE A 36 3.876 8.404 10.105 1.00 1.00 C ATOM 509 CD1 PHE A 36 4.056 9.175 11.211 1.00 1.00 C ATOM 510 CD2 PHE A 36 4.170 8.903 8.873 1.00 1.00 C ATOM 511 CE1 PHE A 36 4.552 10.499 11.080 1.00 1.00 C ATOM 512 CE2 PHE A 36 4.666 10.227 8.743 1.00 1.00 C ATOM 513 CZ PHE A 36 4.846 10.997 9.849 1.00 1.00 C ATOM 0 H PHE A 36 2.644 7.069 12.548 1.00 1.00 H new ATOM 0 HA PHE A 36 1.265 7.633 10.064 1.00 1.00 H new ATOM 0 HB2 PHE A 36 3.923 6.457 11.006 1.00 1.00 H new ATOM 0 HB3 PHE A 36 3.502 6.449 9.305 1.00 1.00 H new ATOM 0 HD1 PHE A 36 3.822 8.780 12.189 1.00 1.00 H new ATOM 0 HD2 PHE A 36 4.026 8.292 7.994 1.00 1.00 H new ATOM 0 HE1 PHE A 36 4.696 11.111 11.958 1.00 1.00 H new ATOM 0 HE2 PHE A 36 4.900 10.622 7.766 1.00 1.00 H new ATOM 0 HZ PHE A 36 5.223 12.004 9.750 1.00 1.00 H new ATOM 523 N GLU A 37 0.595 5.449 9.163 1.00 1.00 N ATOM 524 CA GLU A 37 0.027 4.190 8.709 1.00 1.00 C ATOM 525 C GLU A 37 0.619 3.798 7.354 1.00 1.00 C ATOM 526 O GLU A 37 0.879 4.658 6.515 1.00 1.00 O ATOM 527 CB GLU A 37 -1.500 4.272 8.638 1.00 1.00 C ATOM 528 CG GLU A 37 -2.146 3.077 9.341 1.00 1.00 C ATOM 529 CD GLU A 37 -1.655 2.959 10.785 1.00 1.00 C ATOM 530 OE1 GLU A 37 -1.373 3.980 11.429 1.00 1.00 O ATOM 531 OE2 GLU A 37 -1.573 1.753 11.237 1.00 1.00 O ATOM 0 H GLU A 37 0.379 6.252 8.572 1.00 1.00 H new ATOM 0 HA GLU A 37 0.284 3.416 9.432 1.00 1.00 H new ATOM 0 HB2 GLU A 37 -1.840 5.198 9.101 1.00 1.00 H new ATOM 0 HB3 GLU A 37 -1.818 4.301 7.596 1.00 1.00 H new ATOM 0 HG2 GLU A 37 -3.230 3.187 9.330 1.00 1.00 H new ATOM 0 HG3 GLU A 37 -1.913 2.161 8.798 1.00 1.00 H new ATOM 539 N LYS A 38 0.813 2.499 7.184 1.00 1.00 N ATOM 540 CA LYS A 38 1.371 1.982 5.945 1.00 1.00 C ATOM 541 C LYS A 38 0.241 1.756 4.938 1.00 1.00 C ATOM 542 O LYS A 38 -0.356 0.681 4.901 1.00 1.00 O ATOM 543 CB LYS A 38 2.211 0.732 6.216 1.00 1.00 C ATOM 544 CG LYS A 38 3.131 0.425 5.033 1.00 1.00 C ATOM 545 CD LYS A 38 4.602 0.540 5.438 1.00 1.00 C ATOM 546 CE LYS A 38 5.222 -0.842 5.657 1.00 1.00 C ATOM 547 NZ LYS A 38 5.102 -1.244 7.076 1.00 1.00 N ATOM 0 H LYS A 38 0.594 1.789 7.883 1.00 1.00 H new ATOM 0 HA LYS A 38 2.054 2.707 5.503 1.00 1.00 H new ATOM 0 HB2 LYS A 38 2.807 0.878 7.117 1.00 1.00 H new ATOM 0 HB3 LYS A 38 1.555 -0.118 6.402 1.00 1.00 H new ATOM 0 HG2 LYS A 38 2.930 -0.580 4.662 1.00 1.00 H new ATOM 0 HG3 LYS A 38 2.920 1.114 4.215 1.00 1.00 H new ATOM 0 HD2 LYS A 38 5.155 1.072 4.664 1.00 1.00 H new ATOM 0 HD3 LYS A 38 4.686 1.129 6.351 1.00 1.00 H new ATOM 0 HE2 LYS A 38 4.725 -1.575 5.022 1.00 1.00 H new ATOM 0 HE3 LYS A 38 6.272 -0.827 5.365 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 5.527 -2.184 7.208 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 5.597 -0.553 7.676 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 4.098 -1.278 7.343 1.00 1.00 H new ATOM 560 N GLN A 39 -0.019 2.787 4.148 1.00 1.00 N ATOM 561 CA GLN A 39 -1.067 2.715 3.143 1.00 1.00 C ATOM 562 C GLN A 39 -0.488 2.984 1.752 1.00 1.00 C ATOM 563 O GLN A 39 0.193 2.132 1.184 1.00 1.00 O ATOM 564 CB GLN A 39 -2.201 3.691 3.463 1.00 1.00 C ATOM 565 CG GLN A 39 -3.552 3.123 3.023 1.00 1.00 C ATOM 566 CD GLN A 39 -4.705 3.964 3.575 1.00 1.00 C ATOM 567 OE1 GLN A 39 -5.047 5.013 3.055 1.00 1.00 O ATOM 568 NE2 GLN A 39 -5.285 3.445 4.654 1.00 1.00 N ATOM 0 H GLN A 39 0.478 3.677 4.183 1.00 1.00 H new ATOM 0 HA GLN A 39 -1.485 1.708 3.153 1.00 1.00 H new ATOM 0 HB2 GLN A 39 -2.219 3.895 4.534 1.00 1.00 H new ATOM 0 HB3 GLN A 39 -2.021 4.641 2.961 1.00 1.00 H new ATOM 0 HG2 GLN A 39 -3.603 3.099 1.934 1.00 1.00 H new ATOM 0 HG3 GLN A 39 -3.649 2.094 3.370 1.00 1.00 H new ATOM 0 HE21 GLN A 39 -4.949 2.562 5.039 1.00 1.00 H new ATOM 0 HE22 GLN A 39 -6.066 3.930 5.096 1.00 1.00 H new