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 6 CYS SG : rot 85:sc= -0.125 USER MOD Set 1.2: A 9 CYS SG : rot -90:sc= 2.05 USER MOD Set 1.3: A 26 CYS SG : rot -147:sc= 0.391 USER MOD Set 1.4: A 29 CYS SG : rot 146:sc= -0.693! USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -150:sc= -0.176 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 114:sc= 0.551 USER MOD Single : A 32 SER OG : rot 180:sc= 0.0209 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 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 3.368 1.421 -0.583 1.00 1.00 N ATOM 19 CA ASP A 2 4.341 1.710 0.457 1.00 1.00 C ATOM 20 C ASP A 2 4.478 3.226 0.615 1.00 1.00 C ATOM 21 O ASP A 2 5.411 3.826 0.084 1.00 1.00 O ATOM 22 CB ASP A 2 5.716 1.145 0.097 1.00 1.00 C ATOM 23 CG ASP A 2 5.696 -0.236 -0.560 1.00 1.00 C ATOM 24 OD1 ASP A 2 5.286 -0.385 -1.722 1.00 1.00 O ATOM 25 OD2 ASP A 2 6.132 -1.199 0.180 1.00 1.00 O ATOM 0 HA ASP A 2 3.993 1.249 1.382 1.00 1.00 H new ATOM 0 HB2 ASP A 2 6.214 1.843 -0.575 1.00 1.00 H new ATOM 0 HB3 ASP A 2 6.318 1.091 1.004 1.00 1.00 H new ATOM 31 N ILE A 3 3.535 3.800 1.346 1.00 1.00 N ATOM 32 CA ILE A 3 3.539 5.234 1.580 1.00 1.00 C ATOM 33 C ILE A 3 3.212 5.508 3.050 1.00 1.00 C ATOM 34 O ILE A 3 2.330 4.894 3.647 1.00 1.00 O ATOM 35 CB ILE A 3 2.601 5.940 0.599 1.00 1.00 C ATOM 36 CG1 ILE A 3 3.107 5.805 -0.838 1.00 1.00 C ATOM 37 CG2 ILE A 3 2.389 7.402 0.998 1.00 1.00 C ATOM 38 CD1 ILE A 3 1.942 5.738 -1.827 1.00 1.00 C ATOM 0 H ILE A 3 2.763 3.298 1.784 1.00 1.00 H new ATOM 0 HA ILE A 3 4.530 5.648 1.391 1.00 1.00 H new ATOM 0 HB ILE A 3 1.628 5.450 0.644 1.00 1.00 H new ATOM 0 HG12 ILE A 3 3.748 6.652 -1.083 1.00 1.00 H new ATOM 0 HG13 ILE A 3 3.718 4.907 -0.929 1.00 1.00 H new ATOM 0 HG21 ILE A 3 1.718 7.880 0.284 1.00 1.00 H new ATOM 0 HG22 ILE A 3 1.950 7.447 1.995 1.00 1.00 H new ATOM 0 HG23 ILE A 3 3.347 7.921 1.000 1.00 1.00 H new ATOM 0 HD11 ILE A 3 2.331 5.642 -2.841 1.00 1.00 H new ATOM 0 HD12 ILE A 3 1.317 4.876 -1.595 1.00 1.00 H new ATOM 0 HD13 ILE A 3 1.347 6.648 -1.751 1.00 1.00 H new ATOM 50 N TYR A 4 3.953 6.458 3.625 1.00 1.00 N ATOM 51 CA TYR A 4 3.767 6.834 5.012 1.00 1.00 C ATOM 52 C TYR A 4 3.096 8.197 5.092 1.00 1.00 C ATOM 53 O TYR A 4 3.793 9.208 5.012 1.00 1.00 O ATOM 54 CB TYR A 4 5.120 6.854 5.717 1.00 1.00 C ATOM 55 CG TYR A 4 5.670 5.478 6.007 1.00 1.00 C ATOM 56 CD1 TYR A 4 5.269 4.793 7.160 1.00 1.00 C ATOM 57 CD2 TYR A 4 6.580 4.887 5.123 1.00 1.00 C ATOM 58 CE1 TYR A 4 5.778 3.517 7.430 1.00 1.00 C ATOM 59 CE2 TYR A 4 7.089 3.611 5.392 1.00 1.00 C ATOM 60 CZ TYR A 4 6.688 2.925 6.545 1.00 1.00 C ATOM 61 OH TYR A 4 7.183 1.682 6.807 1.00 1.00 O ATOM 0 H TYR A 4 4.687 6.977 3.143 1.00 1.00 H new ATOM 0 HA TYR A 4 3.124 6.107 5.508 1.00 1.00 H new ATOM 0 HB2 TYR A 4 5.834 7.399 5.100 1.00 1.00 H new ATOM 0 HB3 TYR A 4 5.024 7.403 6.654 1.00 1.00 H new ATOM 0 HD1 TYR A 4 4.566 5.249 7.842 1.00 1.00 H new ATOM 0 HD2 TYR A 4 6.889 5.415 4.233 1.00 1.00 H new ATOM 0 HE1 TYR A 4 5.469 2.989 8.320 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.791 3.155 4.710 1.00 1.00 H new ATOM 0 HH TYR A 4 7.800 1.419 6.093 1.00 1.00 H new ATOM 71 N VAL A 5 1.781 8.204 5.247 1.00 1.00 N ATOM 72 CA VAL A 5 1.043 9.453 5.334 1.00 1.00 C ATOM 73 C VAL A 5 0.627 9.693 6.787 1.00 1.00 C ATOM 74 O VAL A 5 -0.154 8.925 7.348 1.00 1.00 O ATOM 75 CB VAL A 5 -0.144 9.428 4.369 1.00 1.00 C ATOM 76 CG1 VAL A 5 -0.834 10.792 4.316 1.00 1.00 C ATOM 77 CG2 VAL A 5 0.294 8.980 2.973 1.00 1.00 C ATOM 0 H VAL A 5 1.206 7.364 5.315 1.00 1.00 H new ATOM 0 HA VAL A 5 1.672 10.291 5.032 1.00 1.00 H new ATOM 0 HB VAL A 5 -0.865 8.701 4.742 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -1.674 10.748 3.623 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -1.196 11.055 5.310 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -0.124 11.546 3.977 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -0.568 8.971 2.307 1.00 1.00 H new ATOM 0 HG22 VAL A 5 1.043 9.671 2.587 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.720 7.978 3.029 1.00 1.00 H new ATOM 87 N CYS A 6 1.167 10.761 7.355 1.00 1.00 N ATOM 88 CA CYS A 6 0.861 11.112 8.731 1.00 1.00 C ATOM 89 C CYS A 6 -0.658 11.213 8.876 1.00 1.00 C ATOM 90 O CYS A 6 -1.358 11.517 7.910 1.00 1.00 O ATOM 91 CB CYS A 6 1.563 12.405 9.154 1.00 1.00 C ATOM 92 SG CYS A 6 1.545 12.733 10.955 1.00 1.00 S ATOM 0 H CYS A 6 1.815 11.395 6.887 1.00 1.00 H new ATOM 0 HA CYS A 6 1.237 10.337 9.399 1.00 1.00 H new ATOM 0 HB2 CYS A 6 2.599 12.367 8.816 1.00 1.00 H new ATOM 0 HB3 CYS A 6 1.091 13.243 8.641 1.00 1.00 H new ATOM 0 HG CYS A 6 2.534 12.106 11.520 1.00 1.00 H new ATOM 97 N THR A 7 -1.125 10.953 10.088 1.00 1.00 N ATOM 98 CA THR A 7 -2.548 11.010 10.371 1.00 1.00 C ATOM 99 C THR A 7 -2.863 12.197 11.284 1.00 1.00 C ATOM 100 O THR A 7 -3.963 12.292 11.827 1.00 1.00 O ATOM 101 CB THR A 7 -2.969 9.662 10.958 1.00 1.00 C ATOM 102 OG1 THR A 7 -1.949 9.364 11.907 1.00 1.00 O ATOM 103 CG2 THR A 7 -2.876 8.524 9.940 1.00 1.00 C ATOM 0 H THR A 7 -0.542 10.702 10.886 1.00 1.00 H new ATOM 0 HA THR A 7 -3.125 11.178 9.462 1.00 1.00 H new ATOM 0 HB THR A 7 -3.991 9.732 11.330 1.00 1.00 H new ATOM 0 HG1 THR A 7 -1.840 8.393 11.976 1.00 1.00 H new ATOM 0 HG21 THR A 7 -3.186 7.590 10.409 1.00 1.00 H new ATOM 0 HG22 THR A 7 -3.528 8.739 9.093 1.00 1.00 H new ATOM 0 HG23 THR A 7 -1.847 8.431 9.591 1.00 1.00 H new ATOM 111 N VAL A 8 -1.877 13.070 11.427 1.00 1.00 N ATOM 112 CA VAL A 8 -2.034 14.246 12.265 1.00 1.00 C ATOM 113 C VAL A 8 -2.159 15.487 11.379 1.00 1.00 C ATOM 114 O VAL A 8 -3.112 16.254 11.509 1.00 1.00 O ATOM 115 CB VAL A 8 -0.877 14.337 13.262 1.00 1.00 C ATOM 116 CG1 VAL A 8 -0.804 15.729 13.893 1.00 1.00 C ATOM 117 CG2 VAL A 8 -0.992 13.253 14.336 1.00 1.00 C ATOM 0 H VAL A 8 -0.966 12.986 10.976 1.00 1.00 H new ATOM 0 HA VAL A 8 -2.948 14.175 12.854 1.00 1.00 H new ATOM 0 HB VAL A 8 0.050 14.169 12.715 1.00 1.00 H new ATOM 0 HG11 VAL A 8 0.027 15.766 14.597 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -0.652 16.475 13.113 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -1.735 15.939 14.419 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -0.157 13.340 15.032 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -1.930 13.375 14.877 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -0.971 12.270 13.865 1.00 1.00 H new ATOM 127 N CYS A 9 -1.182 15.646 10.499 1.00 1.00 N ATOM 128 CA CYS A 9 -1.170 16.780 9.591 1.00 1.00 C ATOM 129 C CYS A 9 -1.477 16.271 8.182 1.00 1.00 C ATOM 130 O CYS A 9 -1.885 17.042 7.314 1.00 1.00 O ATOM 131 CB CYS A 9 0.160 17.537 9.648 1.00 1.00 C ATOM 132 SG CYS A 9 1.639 16.474 9.811 1.00 1.00 S ATOM 0 H CYS A 9 -0.393 15.008 10.395 1.00 1.00 H new ATOM 0 HA CYS A 9 -1.934 17.497 9.891 1.00 1.00 H new ATOM 0 HB2 CYS A 9 0.259 18.138 8.744 1.00 1.00 H new ATOM 0 HB3 CYS A 9 0.133 18.229 10.490 1.00 1.00 H new ATOM 0 HG CYS A 9 1.903 16.288 11.070 1.00 1.00 H new ATOM 137 N GLY A 10 -1.270 14.976 7.996 1.00 1.00 N ATOM 138 CA GLY A 10 -1.519 14.354 6.707 1.00 1.00 C ATOM 139 C GLY A 10 -0.239 14.292 5.872 1.00 1.00 C ATOM 140 O GLY A 10 -0.243 13.929 4.698 1.00 1.00 O ATOM 0 H GLY A 10 -0.932 14.339 8.718 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -1.910 13.347 6.854 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -2.282 14.917 6.169 1.00 1.00 H new ATOM 144 N TYR A 11 0.872 14.662 6.512 1.00 1.00 N ATOM 145 CA TYR A 11 2.165 14.660 5.861 1.00 1.00 C ATOM 146 C TYR A 11 2.290 13.438 4.962 1.00 1.00 C ATOM 147 O TYR A 11 1.617 12.441 5.220 1.00 1.00 O ATOM 148 CB TYR A 11 3.266 14.669 6.917 1.00 1.00 C ATOM 149 CG TYR A 11 4.647 14.892 6.348 1.00 1.00 C ATOM 150 CD1 TYR A 11 4.873 15.940 5.448 1.00 1.00 C ATOM 151 CD2 TYR A 11 5.702 14.050 6.720 1.00 1.00 C ATOM 152 CE1 TYR A 11 6.152 16.147 4.919 1.00 1.00 C ATOM 153 CE2 TYR A 11 6.982 14.257 6.192 1.00 1.00 C ATOM 154 CZ TYR A 11 7.207 15.305 5.291 1.00 1.00 C ATOM 155 OH TYR A 11 8.454 15.506 4.777 1.00 1.00 O ATOM 0 H TYR A 11 0.892 14.967 7.485 1.00 1.00 H new ATOM 0 HA TYR A 11 2.265 15.552 5.243 1.00 1.00 H new ATOM 0 HB2 TYR A 11 3.052 15.450 7.646 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.252 13.720 7.453 1.00 1.00 H new ATOM 0 HD1 TYR A 11 4.059 16.590 5.161 1.00 1.00 H new ATOM 0 HD2 TYR A 11 5.528 13.241 7.414 1.00 1.00 H new ATOM 0 HE1 TYR A 11 6.325 16.956 4.224 1.00 1.00 H new ATOM 0 HE2 TYR A 11 7.796 13.608 6.480 1.00 1.00 H new ATOM 0 HH TYR A 11 9.069 14.835 5.139 1.00 1.00 H new ATOM 165 N GLU A 12 3.132 13.534 3.943 1.00 1.00 N ATOM 166 CA GLU A 12 3.324 12.424 3.026 1.00 1.00 C ATOM 167 C GLU A 12 4.813 12.096 2.895 1.00 1.00 C ATOM 168 O GLU A 12 5.641 12.940 2.562 1.00 1.00 O ATOM 169 CB GLU A 12 2.708 12.729 1.658 1.00 1.00 C ATOM 170 CG GLU A 12 1.290 12.164 1.558 1.00 1.00 C ATOM 171 CD GLU A 12 0.302 13.239 1.104 1.00 1.00 C ATOM 172 OE1 GLU A 12 -0.259 13.142 0.002 1.00 1.00 O ATOM 173 OE2 GLU A 12 0.123 14.205 1.942 1.00 1.00 O ATOM 0 H GLU A 12 3.688 14.363 3.733 1.00 1.00 H new ATOM 0 HA GLU A 12 2.813 11.551 3.431 1.00 1.00 H new ATOM 0 HB2 GLU A 12 2.686 13.807 1.497 1.00 1.00 H new ATOM 0 HB3 GLU A 12 3.330 12.302 0.871 1.00 1.00 H new ATOM 0 HG2 GLU A 12 1.275 11.331 0.855 1.00 1.00 H new ATOM 0 HG3 GLU A 12 0.983 11.769 2.526 1.00 1.00 H new ATOM 181 N TYR A 13 5.137 10.831 3.170 1.00 1.00 N ATOM 182 CA TYR A 13 6.507 10.360 3.094 1.00 1.00 C ATOM 183 C TYR A 13 6.585 9.145 2.182 1.00 1.00 C ATOM 184 O TYR A 13 5.554 8.526 1.925 1.00 1.00 O ATOM 185 CB TYR A 13 7.003 10.018 4.496 1.00 1.00 C ATOM 186 CG TYR A 13 8.384 9.408 4.513 1.00 1.00 C ATOM 187 CD1 TYR A 13 8.538 8.021 4.403 1.00 1.00 C ATOM 188 CD2 TYR A 13 9.511 10.229 4.641 1.00 1.00 C ATOM 189 CE1 TYR A 13 9.817 7.455 4.419 1.00 1.00 C ATOM 190 CE2 TYR A 13 10.791 9.662 4.657 1.00 1.00 C ATOM 191 CZ TYR A 13 10.944 8.275 4.546 1.00 1.00 C ATOM 192 OH TYR A 13 12.192 7.723 4.562 1.00 1.00 O ATOM 0 H TYR A 13 4.462 10.118 3.447 1.00 1.00 H new ATOM 0 HA TYR A 13 7.143 11.141 2.678 1.00 1.00 H new ATOM 0 HB2 TYR A 13 7.007 10.924 5.103 1.00 1.00 H new ATOM 0 HB3 TYR A 13 6.302 9.325 4.962 1.00 1.00 H new ATOM 0 HD1 TYR A 13 7.669 7.388 4.306 1.00 1.00 H new ATOM 0 HD2 TYR A 13 9.393 11.299 4.727 1.00 1.00 H new ATOM 0 HE1 TYR A 13 9.935 6.385 4.333 1.00 1.00 H new ATOM 0 HE2 TYR A 13 11.661 10.295 4.755 1.00 1.00 H new ATOM 0 HH TYR A 13 12.686 8.008 3.765 1.00 1.00 H new ATOM 202 N ASP A 14 7.785 8.828 1.719 1.00 1.00 N ATOM 203 CA ASP A 14 7.971 7.685 0.840 1.00 1.00 C ATOM 204 C ASP A 14 9.092 6.802 1.390 1.00 1.00 C ATOM 205 O ASP A 14 10.109 7.275 1.894 1.00 1.00 O ATOM 206 CB ASP A 14 8.366 8.131 -0.569 1.00 1.00 C ATOM 207 CG ASP A 14 7.939 7.183 -1.690 1.00 1.00 C ATOM 208 OD1 ASP A 14 8.776 6.515 -2.316 1.00 1.00 O ATOM 209 OD2 ASP A 14 6.669 7.144 -1.918 1.00 1.00 O ATOM 0 H ASP A 14 8.639 9.343 1.936 1.00 1.00 H new ATOM 0 HA ASP A 14 7.029 7.139 0.793 1.00 1.00 H new ATOM 0 HB2 ASP A 14 7.931 9.113 -0.758 1.00 1.00 H new ATOM 0 HB3 ASP A 14 9.449 8.249 -0.606 1.00 1.00 H new ATOM 215 N PRO A 15 8.882 5.488 1.278 1.00 1.00 N ATOM 216 CA PRO A 15 9.810 4.472 1.729 1.00 1.00 C ATOM 217 C PRO A 15 10.934 4.321 0.714 1.00 1.00 C ATOM 218 O PRO A 15 10.730 3.664 -0.306 1.00 1.00 O ATOM 219 CB PRO A 15 8.979 3.195 1.818 1.00 1.00 C ATOM 220 CG PRO A 15 7.966 3.393 0.700 1.00 1.00 C ATOM 221 CD PRO A 15 7.700 4.896 0.691 1.00 1.00 C ATOM 0 HA PRO A 15 10.274 4.715 2.685 1.00 1.00 H new ATOM 0 HB2 PRO A 15 9.586 2.303 1.664 1.00 1.00 H new ATOM 0 HB3 PRO A 15 8.497 3.089 2.790 1.00 1.00 H new ATOM 0 HG2 PRO A 15 8.360 3.053 -0.258 1.00 1.00 H new ATOM 0 HG3 PRO A 15 7.052 2.829 0.887 1.00 1.00 H new ATOM 0 HD2 PRO A 15 7.537 5.262 -0.323 1.00 1.00 H new ATOM 0 HD3 PRO A 15 6.808 5.143 1.266 1.00 1.00 H new ATOM 229 N ALA A 16 12.079 4.922 1.003 1.00 1.00 N ATOM 230 CA ALA A 16 13.215 4.841 0.099 1.00 1.00 C ATOM 231 C ALA A 16 14.248 5.902 0.490 1.00 1.00 C ATOM 232 O ALA A 16 14.466 6.862 -0.248 1.00 1.00 O ATOM 233 CB ALA A 16 12.733 5.001 -1.343 1.00 1.00 C ATOM 0 H ALA A 16 12.245 5.467 1.849 1.00 1.00 H new ATOM 0 HA ALA A 16 13.697 3.866 0.175 1.00 1.00 H new ATOM 0 HB1 ALA A 16 13.585 4.940 -2.020 1.00 1.00 H new ATOM 0 HB2 ALA A 16 12.024 4.208 -1.580 1.00 1.00 H new ATOM 0 HB3 ALA A 16 12.246 5.969 -1.459 1.00 1.00 H new ATOM 239 N PHE A 17 14.855 5.691 1.648 1.00 1.00 N ATOM 240 CA PHE A 17 15.860 6.616 2.144 1.00 1.00 C ATOM 241 C PHE A 17 16.922 5.883 2.966 1.00 1.00 C ATOM 242 O PHE A 17 16.937 4.653 3.014 1.00 1.00 O ATOM 243 CB PHE A 17 15.137 7.618 3.047 1.00 1.00 C ATOM 244 CG PHE A 17 14.446 8.752 2.287 1.00 1.00 C ATOM 245 CD1 PHE A 17 13.282 8.515 1.623 1.00 1.00 C ATOM 246 CD2 PHE A 17 14.993 9.997 2.276 1.00 1.00 C ATOM 247 CE1 PHE A 17 12.640 9.568 0.918 1.00 1.00 C ATOM 248 CE2 PHE A 17 14.352 11.049 1.571 1.00 1.00 C ATOM 249 CZ PHE A 17 13.188 10.812 0.907 1.00 1.00 C ATOM 0 H PHE A 17 14.671 4.894 2.257 1.00 1.00 H new ATOM 0 HA PHE A 17 16.360 7.106 1.308 1.00 1.00 H new ATOM 0 HB2 PHE A 17 14.394 7.086 3.641 1.00 1.00 H new ATOM 0 HB3 PHE A 17 15.856 8.047 3.745 1.00 1.00 H new ATOM 0 HD1 PHE A 17 12.846 7.527 1.632 1.00 1.00 H new ATOM 0 HD2 PHE A 17 15.916 10.185 2.804 1.00 1.00 H new ATOM 0 HE1 PHE A 17 11.716 9.380 0.391 1.00 1.00 H new ATOM 0 HE2 PHE A 17 14.788 12.037 1.562 1.00 1.00 H new ATOM 0 HZ PHE A 17 12.699 11.612 0.371 1.00 1.00 H new ATOM 259 N GLU A 18 17.786 6.668 3.593 1.00 1.00 N ATOM 260 CA GLU A 18 18.849 6.108 4.411 1.00 1.00 C ATOM 261 C GLU A 18 18.863 6.770 5.790 1.00 1.00 C ATOM 262 O GLU A 18 19.863 7.364 6.188 1.00 1.00 O ATOM 263 CB GLU A 18 20.206 6.254 3.719 1.00 1.00 C ATOM 264 CG GLU A 18 21.216 5.249 4.275 1.00 1.00 C ATOM 265 CD GLU A 18 22.124 5.903 5.319 1.00 1.00 C ATOM 266 OE1 GLU A 18 21.836 5.831 6.523 1.00 1.00 O ATOM 267 OE2 GLU A 18 23.162 6.500 4.841 1.00 1.00 O ATOM 0 H GLU A 18 17.772 7.687 3.551 1.00 1.00 H new ATOM 0 HA GLU A 18 18.657 5.043 4.543 1.00 1.00 H new ATOM 0 HB2 GLU A 18 20.089 6.102 2.646 1.00 1.00 H new ATOM 0 HB3 GLU A 18 20.582 7.268 3.858 1.00 1.00 H new ATOM 0 HG2 GLU A 18 20.688 4.408 4.723 1.00 1.00 H new ATOM 0 HG3 GLU A 18 21.821 4.848 3.462 1.00 1.00 H new ATOM 275 N ASP A 19 17.739 6.645 6.481 1.00 1.00 N ATOM 276 CA ASP A 19 17.609 7.223 7.808 1.00 1.00 C ATOM 277 C ASP A 19 16.209 6.932 8.352 1.00 1.00 C ATOM 278 O ASP A 19 15.265 7.668 8.072 1.00 1.00 O ATOM 279 CB ASP A 19 17.793 8.742 7.767 1.00 1.00 C ATOM 280 CG ASP A 19 18.215 9.378 9.093 1.00 1.00 C ATOM 281 OD1 ASP A 19 19.338 9.165 9.575 1.00 1.00 O ATOM 282 OD2 ASP A 19 17.325 10.132 9.644 1.00 1.00 O ATOM 0 H ASP A 19 16.911 6.152 6.147 1.00 1.00 H new ATOM 0 HA ASP A 19 18.377 6.783 8.444 1.00 1.00 H new ATOM 0 HB2 ASP A 19 18.541 8.982 7.012 1.00 1.00 H new ATOM 0 HB3 ASP A 19 16.857 9.198 7.444 1.00 1.00 H new ATOM 288 N LEU A 20 16.119 5.856 9.119 1.00 1.00 N ATOM 289 CA LEU A 20 14.851 5.458 9.706 1.00 1.00 C ATOM 290 C LEU A 20 15.095 4.900 11.109 1.00 1.00 C ATOM 291 O LEU A 20 15.112 3.693 11.337 1.00 1.00 O ATOM 292 CB LEU A 20 14.113 4.490 8.778 1.00 1.00 C ATOM 293 CG LEU A 20 12.586 4.503 8.873 1.00 1.00 C ATOM 294 CD1 LEU A 20 11.976 5.364 7.766 1.00 1.00 C ATOM 295 CD2 LEU A 20 12.024 3.080 8.867 1.00 1.00 C ATOM 0 H LEU A 20 16.904 5.247 9.348 1.00 1.00 H new ATOM 0 HA LEU A 20 14.195 6.321 9.817 1.00 1.00 H new ATOM 0 HB2 LEU A 20 14.395 4.717 7.750 1.00 1.00 H new ATOM 0 HB3 LEU A 20 14.462 3.479 8.988 1.00 1.00 H new ATOM 0 HG LEU A 20 12.307 4.955 9.825 1.00 1.00 H new ATOM 0 HD11 LEU A 20 10.890 5.356 7.856 1.00 1.00 H new ATOM 0 HD12 LEU A 20 12.341 6.387 7.858 1.00 1.00 H new ATOM 0 HD13 LEU A 20 12.262 4.963 6.794 1.00 1.00 H new ATOM 0 HD21 LEU A 20 10.937 3.118 8.935 1.00 1.00 H new ATOM 0 HD22 LEU A 20 12.312 2.579 7.943 1.00 1.00 H new ATOM 0 HD23 LEU A 20 12.422 2.528 9.718 1.00 1.00 H new ATOM 307 N PRO A 21 15.286 5.821 12.057 1.00 1.00 N ATOM 308 CA PRO A 21 15.532 5.518 13.450 1.00 1.00 C ATOM 309 C PRO A 21 14.218 5.166 14.136 1.00 1.00 C ATOM 310 O PRO A 21 13.163 5.381 13.542 1.00 1.00 O ATOM 311 CB PRO A 21 16.126 6.799 14.031 1.00 1.00 C ATOM 312 CG PRO A 21 15.462 7.874 13.203 1.00 1.00 C ATOM 313 CD PRO A 21 15.273 7.248 11.823 1.00 1.00 C ATOM 0 HA PRO A 21 16.201 4.668 13.587 1.00 1.00 H new ATOM 0 HB2 PRO A 21 15.899 6.906 15.092 1.00 1.00 H new ATOM 0 HB3 PRO A 21 17.211 6.824 13.933 1.00 1.00 H new ATOM 0 HG2 PRO A 21 14.507 8.172 13.636 1.00 1.00 H new ATOM 0 HG3 PRO A 21 16.081 8.770 13.149 1.00 1.00 H new ATOM 0 HD2 PRO A 21 14.334 7.566 11.370 1.00 1.00 H new ATOM 0 HD3 PRO A 21 16.071 7.544 11.142 1.00 1.00 H new ATOM 321 N ASP A 22 14.303 4.641 15.349 1.00 1.00 N ATOM 322 CA ASP A 22 13.109 4.268 16.089 1.00 1.00 C ATOM 323 C ASP A 22 12.686 5.434 16.984 1.00 1.00 C ATOM 324 O ASP A 22 12.227 5.225 18.106 1.00 1.00 O ATOM 325 CB ASP A 22 13.372 3.056 16.984 1.00 1.00 C ATOM 326 CG ASP A 22 14.644 2.272 16.654 1.00 1.00 C ATOM 327 OD1 ASP A 22 14.591 1.191 16.050 1.00 1.00 O ATOM 328 OD2 ASP A 22 15.742 2.823 17.050 1.00 1.00 O ATOM 0 H ASP A 22 15.180 4.465 15.838 1.00 1.00 H new ATOM 0 HA ASP A 22 12.329 4.021 15.369 1.00 1.00 H new ATOM 0 HB2 ASP A 22 13.429 3.393 18.019 1.00 1.00 H new ATOM 0 HB3 ASP A 22 12.519 2.381 16.916 1.00 1.00 H new ATOM 334 N ASP A 23 12.855 6.637 16.456 1.00 1.00 N ATOM 335 CA ASP A 23 12.496 7.837 17.193 1.00 1.00 C ATOM 336 C ASP A 23 12.340 9.004 16.216 1.00 1.00 C ATOM 337 O ASP A 23 12.884 10.084 16.442 1.00 1.00 O ATOM 338 CB ASP A 23 13.582 8.207 18.204 1.00 1.00 C ATOM 339 CG ASP A 23 13.078 8.911 19.466 1.00 1.00 C ATOM 340 OD1 ASP A 23 12.128 8.452 20.116 1.00 1.00 O ATOM 341 OD2 ASP A 23 13.713 9.990 19.779 1.00 1.00 O ATOM 0 H ASP A 23 13.236 6.807 15.525 1.00 1.00 H new ATOM 0 HA ASP A 23 11.563 7.642 17.722 1.00 1.00 H new ATOM 0 HB2 ASP A 23 14.108 7.299 18.498 1.00 1.00 H new ATOM 0 HB3 ASP A 23 14.310 8.852 17.713 1.00 1.00 H new ATOM 347 N TRP A 24 11.596 8.747 15.150 1.00 1.00 N ATOM 348 CA TRP A 24 11.363 9.763 14.137 1.00 1.00 C ATOM 349 C TRP A 24 10.028 10.441 14.447 1.00 1.00 C ATOM 350 O TRP A 24 9.080 9.787 14.880 1.00 1.00 O ATOM 351 CB TRP A 24 11.415 9.159 12.733 1.00 1.00 C ATOM 352 CG TRP A 24 11.583 10.192 11.617 1.00 1.00 C ATOM 353 CD1 TRP A 24 12.508 11.157 11.518 1.00 1.00 C ATOM 354 CD2 TRP A 24 10.761 10.327 10.438 1.00 1.00 C ATOM 355 NE1 TRP A 24 12.344 11.900 10.367 1.00 1.00 N ATOM 356 CE2 TRP A 24 11.248 11.378 9.689 1.00 1.00 C ATOM 357 CE3 TRP A 24 9.644 9.582 10.019 1.00 1.00 C ATOM 358 CZ2 TRP A 24 10.679 11.782 8.475 1.00 1.00 C ATOM 359 CZ3 TRP A 24 9.088 9.999 8.804 1.00 1.00 C ATOM 360 CH2 TRP A 24 9.564 11.056 8.038 1.00 1.00 C ATOM 0 H TRP A 24 11.147 7.850 14.966 1.00 1.00 H new ATOM 0 HA TRP A 24 12.150 10.517 14.158 1.00 1.00 H new ATOM 0 HB2 TRP A 24 12.241 8.449 12.684 1.00 1.00 H new ATOM 0 HB3 TRP A 24 10.499 8.595 12.557 1.00 1.00 H new ATOM 0 HD1 TRP A 24 13.285 11.331 12.248 1.00 1.00 H new ATOM 0 HE1 TRP A 24 12.920 12.687 10.069 1.00 1.00 H new ATOM 0 HE3 TRP A 24 9.247 8.755 10.589 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 11.078 12.609 7.906 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 8.227 9.461 8.436 1.00 1.00 H new ATOM 0 HH2 TRP A 24 9.077 11.316 7.110 1.00 1.00 H new ATOM 371 N ALA A 25 9.994 11.745 14.216 1.00 1.00 N ATOM 372 CA ALA A 25 8.790 12.520 14.465 1.00 1.00 C ATOM 373 C ALA A 25 8.482 13.383 13.239 1.00 1.00 C ATOM 374 O ALA A 25 9.377 14.010 12.677 1.00 1.00 O ATOM 375 CB ALA A 25 8.973 13.353 15.734 1.00 1.00 C ATOM 0 H ALA A 25 10.782 12.285 13.859 1.00 1.00 H new ATOM 0 HA ALA A 25 7.936 11.862 14.628 1.00 1.00 H new ATOM 0 HB1 ALA A 25 8.070 13.934 15.921 1.00 1.00 H new ATOM 0 HB2 ALA A 25 9.160 12.691 16.580 1.00 1.00 H new ATOM 0 HB3 ALA A 25 9.819 14.028 15.607 1.00 1.00 H new ATOM 381 N CYS A 26 7.211 13.386 12.862 1.00 1.00 N ATOM 382 CA CYS A 26 6.774 14.163 11.714 1.00 1.00 C ATOM 383 C CYS A 26 7.385 15.561 11.819 1.00 1.00 C ATOM 384 O CYS A 26 6.976 16.394 12.623 1.00 1.00 O ATOM 385 CB CYS A 26 5.248 14.213 11.615 1.00 1.00 C ATOM 386 SG CYS A 26 4.601 14.640 9.957 1.00 1.00 S ATOM 0 H CYS A 26 6.471 12.863 13.331 1.00 1.00 H new ATOM 0 HA CYS A 26 7.118 13.686 10.796 1.00 1.00 H new ATOM 0 HB2 CYS A 26 4.847 13.243 11.907 1.00 1.00 H new ATOM 0 HB3 CYS A 26 4.875 14.942 12.334 1.00 1.00 H new ATOM 0 HG CYS A 26 3.492 15.306 10.082 1.00 1.00 H new ATOM 391 N PRO A 27 8.390 15.802 10.973 1.00 1.00 N ATOM 392 CA PRO A 27 9.110 17.055 10.898 1.00 1.00 C ATOM 393 C PRO A 27 8.123 18.212 10.893 1.00 1.00 C ATOM 394 O PRO A 27 8.520 19.332 11.211 1.00 1.00 O ATOM 395 CB PRO A 27 9.880 16.985 9.580 1.00 1.00 C ATOM 396 CG PRO A 27 10.209 15.445 9.514 1.00 1.00 C ATOM 397 CD PRO A 27 8.897 14.845 10.013 1.00 1.00 C ATOM 0 HA PRO A 27 9.778 17.212 11.745 1.00 1.00 H new ATOM 0 HB2 PRO A 27 9.280 17.316 8.732 1.00 1.00 H new ATOM 0 HB3 PRO A 27 10.780 17.600 9.594 1.00 1.00 H new ATOM 0 HG2 PRO A 27 10.454 15.119 8.503 1.00 1.00 H new ATOM 0 HG3 PRO A 27 11.053 15.176 10.149 1.00 1.00 H new ATOM 0 HD2 PRO A 27 8.194 14.697 9.194 1.00 1.00 H new ATOM 0 HD3 PRO A 27 9.059 13.871 10.474 1.00 1.00 H new ATOM 405 N VAL A 28 6.878 17.929 10.538 1.00 1.00 N ATOM 406 CA VAL A 28 5.858 18.963 10.499 1.00 1.00 C ATOM 407 C VAL A 28 5.283 19.158 11.903 1.00 1.00 C ATOM 408 O VAL A 28 5.788 19.968 12.677 1.00 1.00 O ATOM 409 CB VAL A 28 4.793 18.607 9.459 1.00 1.00 C ATOM 410 CG1 VAL A 28 3.656 19.633 9.467 1.00 1.00 C ATOM 411 CG2 VAL A 28 5.408 18.480 8.065 1.00 1.00 C ATOM 0 H VAL A 28 6.553 16.999 10.275 1.00 1.00 H new ATOM 0 HA VAL A 28 6.289 19.915 10.190 1.00 1.00 H new ATOM 0 HB VAL A 28 4.372 17.638 9.727 1.00 1.00 H new ATOM 0 HG11 VAL A 28 2.912 19.358 8.719 1.00 1.00 H new ATOM 0 HG12 VAL A 28 3.190 19.652 10.452 1.00 1.00 H new ATOM 0 HG13 VAL A 28 4.055 20.620 9.235 1.00 1.00 H new ATOM 0 HG21 VAL A 28 4.629 18.227 7.346 1.00 1.00 H new ATOM 0 HG22 VAL A 28 5.869 19.427 7.783 1.00 1.00 H new ATOM 0 HG23 VAL A 28 6.165 17.696 8.071 1.00 1.00 H new ATOM 421 N CYS A 29 4.232 18.402 12.187 1.00 1.00 N ATOM 422 CA CYS A 29 3.582 18.483 13.484 1.00 1.00 C ATOM 423 C CYS A 29 4.604 18.107 14.558 1.00 1.00 C ATOM 424 O CYS A 29 4.741 18.804 15.562 1.00 1.00 O ATOM 425 CB CYS A 29 2.336 17.598 13.548 1.00 1.00 C ATOM 426 SG CYS A 29 2.617 15.844 13.109 1.00 1.00 S ATOM 0 H CYS A 29 3.815 17.731 11.542 1.00 1.00 H new ATOM 0 HA CYS A 29 3.234 19.501 13.656 1.00 1.00 H new ATOM 0 HB2 CYS A 29 1.926 17.644 14.557 1.00 1.00 H new ATOM 0 HB3 CYS A 29 1.581 18.009 12.878 1.00 1.00 H new ATOM 0 HG CYS A 29 1.836 15.088 13.822 1.00 1.00 H new ATOM 431 N GLY A 30 5.296 17.004 14.311 1.00 1.00 N ATOM 432 CA GLY A 30 6.303 16.527 15.244 1.00 1.00 C ATOM 433 C GLY A 30 5.891 15.185 15.854 1.00 1.00 C ATOM 434 O GLY A 30 6.719 14.484 16.435 1.00 1.00 O ATOM 0 H GLY A 30 5.179 16.427 13.478 1.00 1.00 H new ATOM 0 HA2 GLY A 30 7.258 16.419 14.730 1.00 1.00 H new ATOM 0 HA3 GLY A 30 6.448 17.262 16.036 1.00 1.00 H new ATOM 438 N ALA A 31 4.615 14.868 15.700 1.00 1.00 N ATOM 439 CA ALA A 31 4.085 13.622 16.228 1.00 1.00 C ATOM 440 C ALA A 31 5.078 12.492 15.952 1.00 1.00 C ATOM 441 O ALA A 31 5.919 12.604 15.062 1.00 1.00 O ATOM 442 CB ALA A 31 2.709 13.352 15.615 1.00 1.00 C ATOM 0 H ALA A 31 3.932 15.452 15.217 1.00 1.00 H new ATOM 0 HA ALA A 31 3.954 13.688 17.308 1.00 1.00 H new ATOM 0 HB1 ALA A 31 2.311 12.418 16.011 1.00 1.00 H new ATOM 0 HB2 ALA A 31 2.032 14.169 15.865 1.00 1.00 H new ATOM 0 HB3 ALA A 31 2.802 13.277 14.532 1.00 1.00 H new ATOM 448 N SER A 32 4.947 11.429 16.731 1.00 1.00 N ATOM 449 CA SER A 32 5.823 10.279 16.582 1.00 1.00 C ATOM 450 C SER A 32 5.462 9.508 15.311 1.00 1.00 C ATOM 451 O SER A 32 4.417 9.751 14.709 1.00 1.00 O ATOM 452 CB SER A 32 5.738 9.359 17.803 1.00 1.00 C ATOM 453 OG SER A 32 4.394 9.177 18.241 1.00 1.00 O ATOM 0 H SER A 32 4.247 11.339 17.468 1.00 1.00 H new ATOM 0 HA SER A 32 6.849 10.639 16.503 1.00 1.00 H new ATOM 0 HB2 SER A 32 6.174 8.390 17.558 1.00 1.00 H new ATOM 0 HB3 SER A 32 6.331 9.779 18.616 1.00 1.00 H new ATOM 0 HG SER A 32 4.382 8.583 19.020 1.00 1.00 H new ATOM 459 N LYS A 33 6.347 8.594 14.940 1.00 1.00 N ATOM 460 CA LYS A 33 6.135 7.786 13.751 1.00 1.00 C ATOM 461 C LYS A 33 5.269 6.577 14.109 1.00 1.00 C ATOM 462 O LYS A 33 5.600 5.446 13.756 1.00 1.00 O ATOM 463 CB LYS A 33 7.473 7.415 13.109 1.00 1.00 C ATOM 464 CG LYS A 33 8.380 6.695 14.108 1.00 1.00 C ATOM 465 CD LYS A 33 8.803 5.324 13.576 1.00 1.00 C ATOM 466 CE LYS A 33 9.689 5.467 12.338 1.00 1.00 C ATOM 467 NZ LYS A 33 9.851 4.161 11.662 1.00 1.00 N ATOM 0 H LYS A 33 7.212 8.395 15.442 1.00 1.00 H new ATOM 0 HA LYS A 33 5.593 8.355 12.996 1.00 1.00 H new ATOM 0 HB2 LYS A 33 7.300 6.776 12.243 1.00 1.00 H new ATOM 0 HB3 LYS A 33 7.968 8.316 12.746 1.00 1.00 H new ATOM 0 HG2 LYS A 33 9.264 7.301 14.304 1.00 1.00 H new ATOM 0 HG3 LYS A 33 7.858 6.575 15.058 1.00 1.00 H new ATOM 0 HD2 LYS A 33 9.341 4.779 14.352 1.00 1.00 H new ATOM 0 HD3 LYS A 33 7.918 4.737 13.329 1.00 1.00 H new ATOM 0 HE2 LYS A 33 9.248 6.187 11.649 1.00 1.00 H new ATOM 0 HE3 LYS A 33 10.665 5.858 12.625 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 10.455 4.277 10.824 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 10.292 3.484 12.316 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 8.919 3.803 11.370 1.00 1.00 H new ATOM 480 N ASP A 34 4.177 6.856 14.806 1.00 1.00 N ATOM 481 CA ASP A 34 3.261 5.805 15.216 1.00 1.00 C ATOM 482 C ASP A 34 1.897 6.041 14.565 1.00 1.00 C ATOM 483 O ASP A 34 1.292 5.113 14.030 1.00 1.00 O ATOM 484 CB ASP A 34 3.067 5.805 16.733 1.00 1.00 C ATOM 485 CG ASP A 34 2.199 4.668 17.274 1.00 1.00 C ATOM 486 OD1 ASP A 34 0.985 4.830 17.472 1.00 1.00 O ATOM 487 OD2 ASP A 34 2.825 3.562 17.498 1.00 1.00 O ATOM 0 H ASP A 34 3.906 7.795 15.097 1.00 1.00 H new ATOM 0 HA ASP A 34 3.684 4.849 14.906 1.00 1.00 H new ATOM 0 HB2 ASP A 34 4.046 5.753 17.209 1.00 1.00 H new ATOM 0 HB3 ASP A 34 2.620 6.755 17.027 1.00 1.00 H new ATOM 493 N ALA A 35 1.452 7.287 14.632 1.00 1.00 N ATOM 494 CA ALA A 35 0.170 7.656 14.056 1.00 1.00 C ATOM 495 C ALA A 35 0.202 7.402 12.547 1.00 1.00 C ATOM 496 O ALA A 35 -0.844 7.256 11.916 1.00 1.00 O ATOM 497 CB ALA A 35 -0.141 9.116 14.395 1.00 1.00 C ATOM 0 H ALA A 35 1.956 8.054 15.076 1.00 1.00 H new ATOM 0 HA ALA A 35 -0.630 7.046 14.476 1.00 1.00 H new ATOM 0 HB1 ALA A 35 -1.103 9.393 13.963 1.00 1.00 H new ATOM 0 HB2 ALA A 35 -0.181 9.238 15.477 1.00 1.00 H new ATOM 0 HB3 ALA A 35 0.639 9.759 13.986 1.00 1.00 H new ATOM 503 N PHE A 36 1.413 7.357 12.013 1.00 1.00 N ATOM 504 CA PHE A 36 1.596 7.123 10.589 1.00 1.00 C ATOM 505 C PHE A 36 1.043 5.756 10.184 1.00 1.00 C ATOM 506 O PHE A 36 1.302 4.755 10.850 1.00 1.00 O ATOM 507 CB PHE A 36 3.101 7.152 10.321 1.00 1.00 C ATOM 508 CG PHE A 36 3.681 8.560 10.172 1.00 1.00 C ATOM 509 CD1 PHE A 36 3.958 9.302 11.277 1.00 1.00 C ATOM 510 CD2 PHE A 36 3.918 9.070 8.934 1.00 1.00 C ATOM 511 CE1 PHE A 36 4.495 10.609 11.140 1.00 1.00 C ATOM 512 CE2 PHE A 36 4.456 10.377 8.795 1.00 1.00 C ATOM 513 CZ PHE A 36 4.733 11.119 9.901 1.00 1.00 C ATOM 0 H PHE A 36 2.278 7.478 12.540 1.00 1.00 H new ATOM 0 HA PHE A 36 1.067 7.884 10.015 1.00 1.00 H new ATOM 0 HB2 PHE A 36 3.615 6.643 11.137 1.00 1.00 H new ATOM 0 HB3 PHE A 36 3.309 6.587 9.412 1.00 1.00 H new ATOM 0 HD1 PHE A 36 3.769 8.897 12.260 1.00 1.00 H new ATOM 0 HD2 PHE A 36 3.697 8.481 8.056 1.00 1.00 H new ATOM 0 HE1 PHE A 36 4.714 11.198 12.018 1.00 1.00 H new ATOM 0 HE2 PHE A 36 4.645 10.782 7.812 1.00 1.00 H new ATOM 0 HZ PHE A 36 5.142 12.113 9.796 1.00 1.00 H new ATOM 523 N GLU A 37 0.290 5.758 9.093 1.00 1.00 N ATOM 524 CA GLU A 37 -0.301 4.529 8.591 1.00 1.00 C ATOM 525 C GLU A 37 0.394 4.094 7.299 1.00 1.00 C ATOM 526 O GLU A 37 0.733 4.929 6.460 1.00 1.00 O ATOM 527 CB GLU A 37 -1.807 4.695 8.374 1.00 1.00 C ATOM 528 CG GLU A 37 -2.486 3.337 8.182 1.00 1.00 C ATOM 529 CD GLU A 37 -2.188 2.405 9.359 1.00 1.00 C ATOM 530 OE1 GLU A 37 -1.119 1.777 9.397 1.00 1.00 O ATOM 531 OE2 GLU A 37 -3.114 2.346 10.256 1.00 1.00 O ATOM 0 H GLU A 37 0.076 6.590 8.544 1.00 1.00 H new ATOM 0 HA GLU A 37 -0.158 3.748 9.338 1.00 1.00 H new ATOM 0 HB2 GLU A 37 -2.247 5.208 9.229 1.00 1.00 H new ATOM 0 HB3 GLU A 37 -1.985 5.322 7.500 1.00 1.00 H new ATOM 0 HG2 GLU A 37 -3.563 3.475 8.086 1.00 1.00 H new ATOM 0 HG3 GLU A 37 -2.139 2.881 7.255 1.00 1.00 H new ATOM 539 N LYS A 38 0.588 2.789 7.179 1.00 1.00 N ATOM 540 CA LYS A 38 1.237 2.234 6.004 1.00 1.00 C ATOM 541 C LYS A 38 0.171 1.772 5.009 1.00 1.00 C ATOM 542 O LYS A 38 -0.222 0.606 5.010 1.00 1.00 O ATOM 543 CB LYS A 38 2.222 1.133 6.406 1.00 1.00 C ATOM 544 CG LYS A 38 2.988 0.612 5.188 1.00 1.00 C ATOM 545 CD LYS A 38 2.311 -0.629 4.604 1.00 1.00 C ATOM 546 CE LYS A 38 3.298 -1.794 4.501 1.00 1.00 C ATOM 547 NZ LYS A 38 3.865 -1.875 3.136 1.00 1.00 N ATOM 0 H LYS A 38 0.307 2.100 7.877 1.00 1.00 H new ATOM 0 HA LYS A 38 1.833 2.996 5.502 1.00 1.00 H new ATOM 0 HB2 LYS A 38 2.925 1.520 7.144 1.00 1.00 H new ATOM 0 HB3 LYS A 38 1.683 0.313 6.879 1.00 1.00 H new ATOM 0 HG2 LYS A 38 3.044 1.392 4.428 1.00 1.00 H new ATOM 0 HG3 LYS A 38 4.012 0.371 5.474 1.00 1.00 H new ATOM 0 HD2 LYS A 38 1.467 -0.917 5.231 1.00 1.00 H new ATOM 0 HD3 LYS A 38 1.910 -0.399 3.617 1.00 1.00 H new ATOM 0 HE2 LYS A 38 4.100 -1.664 5.227 1.00 1.00 H new ATOM 0 HE3 LYS A 38 2.794 -2.728 4.748 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 4.532 -2.671 3.084 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 3.098 -2.021 2.449 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 4.364 -0.990 2.914 1.00 1.00 H new ATOM 560 N GLN A 39 -0.266 2.710 4.181 1.00 1.00 N ATOM 561 CA GLN A 39 -1.278 2.415 3.182 1.00 1.00 C ATOM 562 C GLN A 39 -0.674 2.481 1.778 1.00 1.00 C ATOM 563 O GLN A 39 0.438 2.005 1.554 1.00 1.00 O ATOM 564 CB GLN A 39 -2.470 3.366 3.311 1.00 1.00 C ATOM 565 CG GLN A 39 -3.714 2.780 2.641 1.00 1.00 C ATOM 566 CD GLN A 39 -4.562 3.881 2.000 1.00 1.00 C ATOM 567 OE1 GLN A 39 -4.364 4.269 0.860 1.00 1.00 O ATOM 568 NE2 GLN A 39 -5.514 4.360 2.795 1.00 1.00 N ATOM 0 H GLN A 39 0.063 3.675 4.182 1.00 1.00 H new ATOM 0 HA GLN A 39 -1.643 1.402 3.352 1.00 1.00 H new ATOM 0 HB2 GLN A 39 -2.676 3.556 4.364 1.00 1.00 H new ATOM 0 HB3 GLN A 39 -2.225 4.326 2.856 1.00 1.00 H new ATOM 0 HG2 GLN A 39 -3.416 2.057 1.882 1.00 1.00 H new ATOM 0 HG3 GLN A 39 -4.309 2.241 3.378 1.00 1.00 H new ATOM 0 HE21 GLN A 39 -5.624 3.989 3.739 1.00 1.00 H new ATOM 0 HE22 GLN A 39 -6.134 5.098 2.461 1.00 1.00 H new