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 64:sc= -0.764! USER MOD Set 1.2: A 9 CYS SG : rot -102:sc= 1.13 USER MOD Set 1.3: A 26 CYS SG : rot -150:sc= -0.657 USER MOD Set 1.4: A 29 CYS SG : rot 180:sc= -0.744! USER MOD Single : A 4 TYR OH : rot 123:sc= 0.642 USER MOD Single : A 7 THR OG1 : rot -87:sc= 0.804 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot -34:sc= 1.1 USER MOD Single : A 32 SER OG : rot 18:sc= -2.07! 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= -0.373 K(o=-0.37,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 18 N ASP A 2 5.009 1.444 -1.125 1.00 1.00 N ATOM 19 CA ASP A 2 4.423 1.689 0.181 1.00 1.00 C ATOM 20 C ASP A 2 4.286 3.197 0.401 1.00 1.00 C ATOM 21 O ASP A 2 5.005 3.984 -0.212 1.00 1.00 O ATOM 22 CB ASP A 2 5.307 1.127 1.296 1.00 1.00 C ATOM 23 CG ASP A 2 4.577 0.266 2.328 1.00 1.00 C ATOM 24 OD1 ASP A 2 3.339 0.236 2.374 1.00 1.00 O ATOM 25 OD2 ASP A 2 5.345 -0.406 3.119 1.00 1.00 O ATOM 0 HA ASP A 2 3.450 1.199 0.210 1.00 1.00 H new ATOM 0 HB2 ASP A 2 6.101 0.532 0.845 1.00 1.00 H new ATOM 0 HB3 ASP A 2 5.787 1.958 1.813 1.00 1.00 H new ATOM 31 N ILE A 3 3.358 3.553 1.276 1.00 1.00 N ATOM 32 CA ILE A 3 3.118 4.953 1.584 1.00 1.00 C ATOM 33 C ILE A 3 2.746 5.089 3.061 1.00 1.00 C ATOM 34 O ILE A 3 2.012 4.282 3.627 1.00 1.00 O ATOM 35 CB ILE A 3 2.077 5.540 0.630 1.00 1.00 C ATOM 36 CG1 ILE A 3 2.541 5.431 -0.824 1.00 1.00 C ATOM 37 CG2 ILE A 3 1.731 6.980 1.015 1.00 1.00 C ATOM 38 CD1 ILE A 3 3.749 6.332 -1.083 1.00 1.00 C ATOM 0 H ILE A 3 2.763 2.897 1.782 1.00 1.00 H new ATOM 0 HA ILE A 3 4.024 5.539 1.429 1.00 1.00 H new ATOM 0 HB ILE A 3 1.163 4.954 0.720 1.00 1.00 H new ATOM 0 HG12 ILE A 3 2.799 4.397 -1.050 1.00 1.00 H new ATOM 0 HG13 ILE A 3 1.725 5.709 -1.492 1.00 1.00 H new ATOM 0 HG21 ILE A 3 0.989 7.374 0.321 1.00 1.00 H new ATOM 0 HG22 ILE A 3 1.327 6.999 2.027 1.00 1.00 H new ATOM 0 HG23 ILE A 3 2.630 7.594 0.972 1.00 1.00 H new ATOM 0 HD11 ILE A 3 4.058 6.235 -2.124 1.00 1.00 H new ATOM 0 HD12 ILE A 3 3.480 7.368 -0.879 1.00 1.00 H new ATOM 0 HD13 ILE A 3 4.571 6.035 -0.431 1.00 1.00 H new ATOM 50 N TYR A 4 3.276 6.145 3.683 1.00 1.00 N ATOM 51 CA TYR A 4 3.022 6.415 5.083 1.00 1.00 C ATOM 52 C TYR A 4 2.615 7.870 5.263 1.00 1.00 C ATOM 53 O TYR A 4 3.479 8.743 5.181 1.00 1.00 O ATOM 54 CB TYR A 4 4.273 6.097 5.897 1.00 1.00 C ATOM 55 CG TYR A 4 4.641 4.633 5.889 1.00 1.00 C ATOM 56 CD1 TYR A 4 3.968 3.737 6.727 1.00 1.00 C ATOM 57 CD2 TYR A 4 5.657 4.171 5.043 1.00 1.00 C ATOM 58 CE1 TYR A 4 4.309 2.379 6.719 1.00 1.00 C ATOM 59 CE2 TYR A 4 5.998 2.813 5.035 1.00 1.00 C ATOM 60 CZ TYR A 4 5.324 1.918 5.873 1.00 1.00 C ATOM 61 OH TYR A 4 5.656 0.594 5.865 1.00 1.00 O ATOM 0 H TYR A 4 3.886 6.825 3.228 1.00 1.00 H new ATOM 0 HA TYR A 4 2.206 5.785 5.436 1.00 1.00 H new ATOM 0 HB2 TYR A 4 5.109 6.676 5.504 1.00 1.00 H new ATOM 0 HB3 TYR A 4 4.118 6.419 6.927 1.00 1.00 H new ATOM 0 HD1 TYR A 4 3.185 4.093 7.380 1.00 1.00 H new ATOM 0 HD2 TYR A 4 6.178 4.862 4.397 1.00 1.00 H new ATOM 0 HE1 TYR A 4 3.789 1.688 7.365 1.00 1.00 H new ATOM 0 HE2 TYR A 4 6.781 2.457 4.382 1.00 1.00 H new ATOM 0 HH TYR A 4 5.558 0.238 4.957 1.00 1.00 H new ATOM 71 N VAL A 5 1.333 8.104 5.502 1.00 1.00 N ATOM 72 CA VAL A 5 0.841 9.458 5.689 1.00 1.00 C ATOM 73 C VAL A 5 0.472 9.663 7.159 1.00 1.00 C ATOM 74 O VAL A 5 -0.272 8.870 7.732 1.00 1.00 O ATOM 75 CB VAL A 5 -0.326 9.727 4.737 1.00 1.00 C ATOM 76 CG1 VAL A 5 -0.967 11.087 5.026 1.00 1.00 C ATOM 77 CG2 VAL A 5 0.123 9.632 3.278 1.00 1.00 C ATOM 0 H VAL A 5 0.620 7.378 5.570 1.00 1.00 H new ATOM 0 HA VAL A 5 1.617 10.183 5.444 1.00 1.00 H new ATOM 0 HB VAL A 5 -1.080 8.958 4.906 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -1.794 11.254 4.335 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -1.340 11.103 6.050 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -0.224 11.874 4.899 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -0.726 9.827 2.623 1.00 1.00 H new ATOM 0 HG22 VAL A 5 0.904 10.368 3.089 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.511 8.633 3.081 1.00 1.00 H new ATOM 87 N CYS A 6 1.011 10.731 7.728 1.00 1.00 N ATOM 88 CA CYS A 6 0.748 11.051 9.121 1.00 1.00 C ATOM 89 C CYS A 6 -0.763 11.201 9.303 1.00 1.00 C ATOM 90 O CYS A 6 -1.445 11.745 8.435 1.00 1.00 O ATOM 91 CB CYS A 6 1.504 12.303 9.567 1.00 1.00 C ATOM 92 SG CYS A 6 1.718 12.469 11.377 1.00 1.00 S ATOM 0 H CYS A 6 1.629 11.386 7.249 1.00 1.00 H new ATOM 0 HA CYS A 6 1.111 10.243 9.756 1.00 1.00 H new ATOM 0 HB2 CYS A 6 2.488 12.302 9.098 1.00 1.00 H new ATOM 0 HB3 CYS A 6 0.975 13.181 9.196 1.00 1.00 H new ATOM 0 HG CYS A 6 2.458 11.496 11.818 1.00 1.00 H new ATOM 97 N THR A 7 -1.244 10.710 10.436 1.00 1.00 N ATOM 98 CA THR A 7 -2.662 10.784 10.741 1.00 1.00 C ATOM 99 C THR A 7 -2.930 11.889 11.764 1.00 1.00 C ATOM 100 O THR A 7 -3.964 11.887 12.430 1.00 1.00 O ATOM 101 CB THR A 7 -3.117 9.400 11.210 1.00 1.00 C ATOM 102 OG1 THR A 7 -2.387 9.183 12.414 1.00 1.00 O ATOM 103 CG2 THR A 7 -2.642 8.281 10.279 1.00 1.00 C ATOM 0 H THR A 7 -0.676 10.259 11.154 1.00 1.00 H new ATOM 0 HA THR A 7 -3.243 11.052 9.859 1.00 1.00 H new ATOM 0 HB THR A 7 -4.205 9.379 11.277 1.00 1.00 H new ATOM 0 HG1 THR A 7 -1.518 8.783 12.202 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.992 7.320 10.657 1.00 1.00 H new ATOM 0 HG22 THR A 7 -3.043 8.445 9.279 1.00 1.00 H new ATOM 0 HG23 THR A 7 -1.553 8.280 10.238 1.00 1.00 H new ATOM 111 N VAL A 8 -1.980 12.809 11.858 1.00 1.00 N ATOM 112 CA VAL A 8 -2.101 13.918 12.787 1.00 1.00 C ATOM 113 C VAL A 8 -2.199 15.228 12.003 1.00 1.00 C ATOM 114 O VAL A 8 -3.110 16.023 12.227 1.00 1.00 O ATOM 115 CB VAL A 8 -0.935 13.901 13.777 1.00 1.00 C ATOM 116 CG1 VAL A 8 -0.831 15.231 14.526 1.00 1.00 C ATOM 117 CG2 VAL A 8 -1.063 12.730 14.754 1.00 1.00 C ATOM 0 H VAL A 8 -1.123 12.808 11.305 1.00 1.00 H new ATOM 0 HA VAL A 8 -3.013 13.823 13.376 1.00 1.00 H new ATOM 0 HB VAL A 8 -0.015 13.765 13.208 1.00 1.00 H new ATOM 0 HG11 VAL A 8 0.006 15.191 15.223 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -0.671 16.039 13.812 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -1.754 15.411 15.077 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -0.222 12.741 15.447 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -1.994 12.822 15.313 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -1.064 11.792 14.199 1.00 1.00 H new ATOM 127 N CYS A 9 -1.249 15.411 11.098 1.00 1.00 N ATOM 128 CA CYS A 9 -1.217 16.611 10.278 1.00 1.00 C ATOM 129 C CYS A 9 -1.616 16.228 8.852 1.00 1.00 C ATOM 130 O CYS A 9 -2.053 17.078 8.078 1.00 1.00 O ATOM 131 CB CYS A 9 0.153 17.292 10.325 1.00 1.00 C ATOM 132 SG CYS A 9 1.578 16.161 10.128 1.00 1.00 S ATOM 0 H CYS A 9 -0.495 14.749 10.914 1.00 1.00 H new ATOM 0 HA CYS A 9 -1.926 17.341 10.669 1.00 1.00 H new ATOM 0 HB2 CYS A 9 0.195 18.047 9.540 1.00 1.00 H new ATOM 0 HB3 CYS A 9 0.251 17.815 11.276 1.00 1.00 H new ATOM 0 HG CYS A 9 2.110 15.927 11.291 1.00 1.00 H new ATOM 137 N GLY A 10 -1.452 14.950 8.548 1.00 1.00 N ATOM 138 CA GLY A 10 -1.790 14.445 7.228 1.00 1.00 C ATOM 139 C GLY A 10 -0.554 14.394 6.328 1.00 1.00 C ATOM 140 O GLY A 10 -0.625 14.092 5.139 1.00 1.00 O ATOM 0 H GLY A 10 -1.089 14.248 9.193 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -2.222 13.448 7.316 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -2.549 15.082 6.774 1.00 1.00 H new ATOM 144 N TYR A 11 0.596 14.699 6.931 1.00 1.00 N ATOM 145 CA TYR A 11 1.857 14.699 6.216 1.00 1.00 C ATOM 146 C TYR A 11 1.926 13.492 5.293 1.00 1.00 C ATOM 147 O TYR A 11 1.169 12.544 5.496 1.00 1.00 O ATOM 148 CB TYR A 11 3.008 14.681 7.217 1.00 1.00 C ATOM 149 CG TYR A 11 4.359 14.917 6.587 1.00 1.00 C ATOM 150 CD1 TYR A 11 4.518 15.925 5.629 1.00 1.00 C ATOM 151 CD2 TYR A 11 5.454 14.127 6.960 1.00 1.00 C ATOM 152 CE1 TYR A 11 5.771 16.144 5.043 1.00 1.00 C ATOM 153 CE2 TYR A 11 6.706 14.345 6.375 1.00 1.00 C ATOM 154 CZ TYR A 11 6.866 15.353 5.416 1.00 1.00 C ATOM 155 OH TYR A 11 8.086 15.566 4.846 1.00 1.00 O ATOM 0 H TYR A 11 0.672 14.949 7.917 1.00 1.00 H new ATOM 0 HA TYR A 11 1.935 15.601 5.609 1.00 1.00 H new ATOM 0 HB2 TYR A 11 2.831 15.444 7.975 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.018 13.719 7.729 1.00 1.00 H new ATOM 0 HD1 TYR A 11 3.674 16.534 5.342 1.00 1.00 H new ATOM 0 HD2 TYR A 11 5.332 13.349 7.699 1.00 1.00 H new ATOM 0 HE1 TYR A 11 5.893 16.922 4.304 1.00 1.00 H new ATOM 0 HE2 TYR A 11 7.550 13.736 6.663 1.00 1.00 H new ATOM 0 HH TYR A 11 8.735 14.933 5.217 1.00 1.00 H new ATOM 165 N GLU A 12 2.814 13.546 4.311 1.00 1.00 N ATOM 166 CA GLU A 12 2.960 12.446 3.373 1.00 1.00 C ATOM 167 C GLU A 12 4.420 11.991 3.312 1.00 1.00 C ATOM 168 O GLU A 12 5.352 12.791 3.265 1.00 1.00 O ATOM 169 CB GLU A 12 2.450 12.837 1.984 1.00 1.00 C ATOM 170 CG GLU A 12 1.004 12.381 1.784 1.00 1.00 C ATOM 171 CD GLU A 12 0.287 13.265 0.761 1.00 1.00 C ATOM 172 OE1 GLU A 12 -0.615 14.033 1.130 1.00 1.00 O ATOM 173 OE2 GLU A 12 0.697 13.136 -0.455 1.00 1.00 O ATOM 0 H GLU A 12 3.440 14.334 4.145 1.00 1.00 H new ATOM 0 HA GLU A 12 2.353 11.612 3.725 1.00 1.00 H new ATOM 0 HB2 GLU A 12 2.515 13.918 1.860 1.00 1.00 H new ATOM 0 HB3 GLU A 12 3.085 12.389 1.220 1.00 1.00 H new ATOM 0 HG2 GLU A 12 0.989 11.344 1.448 1.00 1.00 H new ATOM 0 HG3 GLU A 12 0.473 12.415 2.735 1.00 1.00 H new ATOM 181 N TYR A 13 4.600 10.668 3.315 1.00 1.00 N ATOM 182 CA TYR A 13 5.922 10.077 3.263 1.00 1.00 C ATOM 183 C TYR A 13 6.081 9.279 1.977 1.00 1.00 C ATOM 184 O TYR A 13 5.076 8.823 1.433 1.00 1.00 O ATOM 185 CB TYR A 13 6.126 9.183 4.483 1.00 1.00 C ATOM 186 CG TYR A 13 7.550 8.715 4.656 1.00 1.00 C ATOM 187 CD1 TYR A 13 8.563 9.642 4.931 1.00 1.00 C ATOM 188 CD2 TYR A 13 7.859 7.354 4.541 1.00 1.00 C ATOM 189 CE1 TYR A 13 9.885 9.207 5.091 1.00 1.00 C ATOM 190 CE2 TYR A 13 9.180 6.920 4.700 1.00 1.00 C ATOM 191 CZ TYR A 13 10.193 7.847 4.974 1.00 1.00 C ATOM 192 OH TYR A 13 11.480 7.424 5.130 1.00 1.00 O ATOM 0 H TYR A 13 3.838 9.991 3.353 1.00 1.00 H new ATOM 0 HA TYR A 13 6.677 10.863 3.274 1.00 1.00 H new ATOM 0 HB2 TYR A 13 5.820 9.726 5.377 1.00 1.00 H new ATOM 0 HB3 TYR A 13 5.474 8.314 4.399 1.00 1.00 H new ATOM 0 HD1 TYR A 13 8.325 10.692 5.020 1.00 1.00 H new ATOM 0 HD2 TYR A 13 7.078 6.639 4.330 1.00 1.00 H new ATOM 0 HE1 TYR A 13 10.666 9.921 5.305 1.00 1.00 H new ATOM 0 HE2 TYR A 13 9.418 5.870 4.611 1.00 1.00 H new ATOM 0 HH TYR A 13 12.093 8.106 4.785 1.00 1.00 H new ATOM 202 N ASP A 14 7.315 9.127 1.522 1.00 1.00 N ATOM 203 CA ASP A 14 7.578 8.382 0.302 1.00 1.00 C ATOM 204 C ASP A 14 8.781 7.464 0.520 1.00 1.00 C ATOM 205 O ASP A 14 9.927 7.816 0.253 1.00 1.00 O ATOM 206 CB ASP A 14 7.904 9.324 -0.859 1.00 1.00 C ATOM 207 CG ASP A 14 7.604 8.763 -2.250 1.00 1.00 C ATOM 208 OD1 ASP A 14 7.779 7.563 -2.507 1.00 1.00 O ATOM 209 OD2 ASP A 14 7.167 9.626 -3.104 1.00 1.00 O ATOM 0 H ASP A 14 8.145 9.507 1.976 1.00 1.00 H new ATOM 0 HA ASP A 14 6.685 7.806 0.059 1.00 1.00 H new ATOM 0 HB2 ASP A 14 7.341 10.248 -0.727 1.00 1.00 H new ATOM 0 HB3 ASP A 14 8.961 9.585 -0.809 1.00 1.00 H new ATOM 215 N PRO A 15 8.489 6.260 1.017 1.00 1.00 N ATOM 216 CA PRO A 15 9.471 5.233 1.299 1.00 1.00 C ATOM 217 C PRO A 15 10.566 5.272 0.243 1.00 1.00 C ATOM 218 O PRO A 15 10.249 5.226 -0.945 1.00 1.00 O ATOM 219 CB PRO A 15 8.693 3.921 1.235 1.00 1.00 C ATOM 220 CG PRO A 15 7.321 4.365 1.800 1.00 1.00 C ATOM 221 CD PRO A 15 7.152 5.812 1.341 1.00 1.00 C ATOM 0 HA PRO A 15 9.957 5.363 2.266 1.00 1.00 H new ATOM 0 HB2 PRO A 15 8.616 3.536 0.218 1.00 1.00 H new ATOM 0 HB3 PRO A 15 9.154 3.138 1.838 1.00 1.00 H new ATOM 0 HG2 PRO A 15 6.516 3.735 1.422 1.00 1.00 H new ATOM 0 HG3 PRO A 15 7.300 4.291 2.887 1.00 1.00 H new ATOM 0 HD2 PRO A 15 6.493 5.877 0.475 1.00 1.00 H new ATOM 0 HD3 PRO A 15 6.709 6.426 2.125 1.00 1.00 H new ATOM 229 N ALA A 16 11.813 5.355 0.684 1.00 1.00 N ATOM 230 CA ALA A 16 12.933 5.399 -0.241 1.00 1.00 C ATOM 231 C ALA A 16 14.175 5.909 0.492 1.00 1.00 C ATOM 232 O ALA A 16 15.298 5.552 0.141 1.00 1.00 O ATOM 233 CB ALA A 16 12.567 6.271 -1.444 1.00 1.00 C ATOM 0 H ALA A 16 12.072 5.393 1.670 1.00 1.00 H new ATOM 0 HA ALA A 16 13.159 4.401 -0.618 1.00 1.00 H new ATOM 0 HB1 ALA A 16 13.407 6.304 -2.138 1.00 1.00 H new ATOM 0 HB2 ALA A 16 11.697 5.850 -1.947 1.00 1.00 H new ATOM 0 HB3 ALA A 16 12.336 7.281 -1.105 1.00 1.00 H new ATOM 239 N PHE A 17 13.931 6.736 1.499 1.00 1.00 N ATOM 240 CA PHE A 17 15.015 7.299 2.285 1.00 1.00 C ATOM 241 C PHE A 17 15.917 6.197 2.843 1.00 1.00 C ATOM 242 O PHE A 17 15.742 5.022 2.520 1.00 1.00 O ATOM 243 CB PHE A 17 14.377 8.058 3.449 1.00 1.00 C ATOM 244 CG PHE A 17 13.494 9.231 3.017 1.00 1.00 C ATOM 245 CD1 PHE A 17 13.420 9.579 1.705 1.00 1.00 C ATOM 246 CD2 PHE A 17 12.786 9.926 3.948 1.00 1.00 C ATOM 247 CE1 PHE A 17 12.600 10.667 1.305 1.00 1.00 C ATOM 248 CE2 PHE A 17 11.967 11.015 3.547 1.00 1.00 C ATOM 249 CZ PHE A 17 11.891 11.362 2.235 1.00 1.00 C ATOM 0 H PHE A 17 12.998 7.029 1.788 1.00 1.00 H new ATOM 0 HA PHE A 17 15.627 7.951 1.661 1.00 1.00 H new ATOM 0 HB2 PHE A 17 13.778 7.363 4.038 1.00 1.00 H new ATOM 0 HB3 PHE A 17 15.166 8.431 4.102 1.00 1.00 H new ATOM 0 HD1 PHE A 17 13.985 9.028 0.967 1.00 1.00 H new ATOM 0 HD2 PHE A 17 12.847 9.650 4.990 1.00 1.00 H new ATOM 0 HE1 PHE A 17 12.539 10.943 0.263 1.00 1.00 H new ATOM 0 HE2 PHE A 17 11.404 11.568 4.285 1.00 1.00 H new ATOM 0 HZ PHE A 17 11.268 12.190 1.931 1.00 1.00 H new ATOM 259 N GLU A 18 16.863 6.613 3.673 1.00 1.00 N ATOM 260 CA GLU A 18 17.792 5.675 4.279 1.00 1.00 C ATOM 261 C GLU A 18 17.814 5.857 5.799 1.00 1.00 C ATOM 262 O GLU A 18 17.556 4.914 6.544 1.00 1.00 O ATOM 263 CB GLU A 18 19.194 5.831 3.688 1.00 1.00 C ATOM 264 CG GLU A 18 20.031 4.573 3.921 1.00 1.00 C ATOM 265 CD GLU A 18 19.814 3.554 2.800 1.00 1.00 C ATOM 266 OE1 GLU A 18 18.683 3.084 2.601 1.00 1.00 O ATOM 267 OE2 GLU A 18 20.869 3.255 2.122 1.00 1.00 O ATOM 0 H GLU A 18 17.006 7.587 3.940 1.00 1.00 H new ATOM 0 HA GLU A 18 17.452 4.663 4.058 1.00 1.00 H new ATOM 0 HB2 GLU A 18 19.121 6.031 2.619 1.00 1.00 H new ATOM 0 HB3 GLU A 18 19.689 6.690 4.140 1.00 1.00 H new ATOM 0 HG2 GLU A 18 21.087 4.839 3.976 1.00 1.00 H new ATOM 0 HG3 GLU A 18 19.765 4.127 4.879 1.00 1.00 H new ATOM 275 N ASP A 19 18.126 7.077 6.211 1.00 1.00 N ATOM 276 CA ASP A 19 18.185 7.395 7.627 1.00 1.00 C ATOM 277 C ASP A 19 16.847 7.047 8.281 1.00 1.00 C ATOM 278 O ASP A 19 15.915 7.850 8.261 1.00 1.00 O ATOM 279 CB ASP A 19 18.444 8.887 7.847 1.00 1.00 C ATOM 280 CG ASP A 19 19.879 9.245 8.236 1.00 1.00 C ATOM 281 OD1 ASP A 19 20.838 8.903 7.527 1.00 1.00 O ATOM 282 OD2 ASP A 19 19.996 9.912 9.334 1.00 1.00 O ATOM 0 H ASP A 19 18.340 7.857 5.589 1.00 1.00 H new ATOM 0 HA ASP A 19 18.999 6.819 8.067 1.00 1.00 H new ATOM 0 HB2 ASP A 19 18.187 9.423 6.934 1.00 1.00 H new ATOM 0 HB3 ASP A 19 17.772 9.246 8.627 1.00 1.00 H new ATOM 288 N LEU A 20 16.794 5.849 8.845 1.00 1.00 N ATOM 289 CA LEU A 20 15.584 5.384 9.503 1.00 1.00 C ATOM 290 C LEU A 20 15.939 4.845 10.890 1.00 1.00 C ATOM 291 O LEU A 20 16.093 3.644 11.103 1.00 1.00 O ATOM 292 CB LEU A 20 14.848 4.374 8.620 1.00 1.00 C ATOM 293 CG LEU A 20 13.322 4.475 8.615 1.00 1.00 C ATOM 294 CD1 LEU A 20 12.749 4.184 10.004 1.00 1.00 C ATOM 295 CD2 LEU A 20 12.864 5.833 8.080 1.00 1.00 C ATOM 0 H LEU A 20 17.569 5.186 8.860 1.00 1.00 H new ATOM 0 HA LEU A 20 14.888 6.210 9.650 1.00 1.00 H new ATOM 0 HB2 LEU A 20 15.203 4.490 7.596 1.00 1.00 H new ATOM 0 HB3 LEU A 20 15.125 3.370 8.942 1.00 1.00 H new ATOM 0 HG LEU A 20 12.932 3.714 7.939 1.00 1.00 H new ATOM 0 HD11 LEU A 20 11.662 4.262 9.973 1.00 1.00 H new ATOM 0 HD12 LEU A 20 13.032 3.177 10.310 1.00 1.00 H new ATOM 0 HD13 LEU A 20 13.145 4.905 10.719 1.00 1.00 H new ATOM 0 HD21 LEU A 20 11.775 5.878 8.087 1.00 1.00 H new ATOM 0 HD22 LEU A 20 13.264 6.626 8.711 1.00 1.00 H new ATOM 0 HD23 LEU A 20 13.226 5.963 7.060 1.00 1.00 H new ATOM 307 N PRO A 21 16.067 5.773 11.841 1.00 1.00 N ATOM 308 CA PRO A 21 16.395 5.487 13.220 1.00 1.00 C ATOM 309 C PRO A 21 15.142 5.051 13.965 1.00 1.00 C ATOM 310 O PRO A 21 14.056 5.123 13.392 1.00 1.00 O ATOM 311 CB PRO A 21 16.931 6.805 13.777 1.00 1.00 C ATOM 312 CG PRO A 21 16.216 7.839 12.971 1.00 1.00 C ATOM 313 CD PRO A 21 15.893 7.193 11.625 1.00 1.00 C ATOM 0 HA PRO A 21 17.123 4.682 13.323 1.00 1.00 H new ATOM 0 HB2 PRO A 21 16.718 6.907 14.841 1.00 1.00 H new ATOM 0 HB3 PRO A 21 18.012 6.881 13.659 1.00 1.00 H new ATOM 0 HG2 PRO A 21 15.305 8.162 13.475 1.00 1.00 H new ATOM 0 HG3 PRO A 21 16.837 8.725 12.837 1.00 1.00 H new ATOM 0 HD2 PRO A 21 14.875 7.423 11.311 1.00 1.00 H new ATOM 0 HD3 PRO A 21 16.558 7.558 10.842 1.00 1.00 H new ATOM 321 N ASP A 22 15.308 4.612 15.204 1.00 1.00 N ATOM 322 CA ASP A 22 14.176 4.170 16.000 1.00 1.00 C ATOM 323 C ASP A 22 13.675 5.334 16.856 1.00 1.00 C ATOM 324 O ASP A 22 13.547 5.204 18.073 1.00 1.00 O ATOM 325 CB ASP A 22 14.575 3.029 16.939 1.00 1.00 C ATOM 326 CG ASP A 22 15.945 3.186 17.601 1.00 1.00 C ATOM 327 OD1 ASP A 22 16.989 3.098 16.937 1.00 1.00 O ATOM 328 OD2 ASP A 22 15.914 3.410 18.870 1.00 1.00 O ATOM 0 H ASP A 22 16.210 4.553 15.676 1.00 1.00 H new ATOM 0 HA ASP A 22 13.400 3.821 15.319 1.00 1.00 H new ATOM 0 HB2 ASP A 22 13.819 2.940 17.719 1.00 1.00 H new ATOM 0 HB3 ASP A 22 14.565 2.095 16.377 1.00 1.00 H new ATOM 334 N ASP A 23 13.404 6.445 16.188 1.00 1.00 N ATOM 335 CA ASP A 23 12.919 7.631 16.873 1.00 1.00 C ATOM 336 C ASP A 23 12.685 8.745 15.851 1.00 1.00 C ATOM 337 O ASP A 23 13.244 9.834 15.975 1.00 1.00 O ATOM 338 CB ASP A 23 13.942 8.133 17.894 1.00 1.00 C ATOM 339 CG ASP A 23 15.393 8.130 17.411 1.00 1.00 C ATOM 340 OD1 ASP A 23 15.666 8.249 16.208 1.00 1.00 O ATOM 341 OD2 ASP A 23 16.277 7.995 18.342 1.00 1.00 O ATOM 0 H ASP A 23 13.511 6.549 15.179 1.00 1.00 H new ATOM 0 HA ASP A 23 11.994 7.370 17.387 1.00 1.00 H new ATOM 0 HB2 ASP A 23 13.674 9.149 18.185 1.00 1.00 H new ATOM 0 HB3 ASP A 23 13.872 7.516 18.790 1.00 1.00 H new ATOM 347 N TRP A 24 11.858 8.435 14.864 1.00 1.00 N ATOM 348 CA TRP A 24 11.543 9.396 13.821 1.00 1.00 C ATOM 349 C TRP A 24 10.215 10.066 14.180 1.00 1.00 C ATOM 350 O TRP A 24 9.269 9.395 14.590 1.00 1.00 O ATOM 351 CB TRP A 24 11.523 8.726 12.445 1.00 1.00 C ATOM 352 CG TRP A 24 11.754 9.691 11.280 1.00 1.00 C ATOM 353 CD1 TRP A 24 12.776 10.539 11.102 1.00 1.00 C ATOM 354 CD2 TRP A 24 10.899 9.872 10.131 1.00 1.00 C ATOM 355 NE1 TRP A 24 12.644 11.251 9.927 1.00 1.00 N ATOM 356 CE2 TRP A 24 11.466 10.832 9.318 1.00 1.00 C ATOM 357 CE3 TRP A 24 9.688 9.244 9.791 1.00 1.00 C ATOM 358 CZ2 TRP A 24 10.892 11.251 8.112 1.00 1.00 C ATOM 359 CZ3 TRP A 24 9.127 9.675 8.582 1.00 1.00 C ATOM 360 CH2 TRP A 24 9.684 10.640 7.752 1.00 1.00 C ATOM 0 H TRP A 24 11.396 7.531 14.764 1.00 1.00 H new ATOM 0 HA TRP A 24 12.314 10.164 13.759 1.00 1.00 H new ATOM 0 HB2 TRP A 24 12.289 7.951 12.419 1.00 1.00 H new ATOM 0 HB3 TRP A 24 10.562 8.230 12.308 1.00 1.00 H new ATOM 0 HD1 TRP A 24 13.600 10.651 11.791 1.00 1.00 H new ATOM 0 HE1 TRP A 24 13.291 11.955 9.571 1.00 1.00 H new ATOM 0 HE3 TRP A 24 9.227 8.490 10.412 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 11.355 12.005 7.493 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 8.195 9.225 8.273 1.00 1.00 H new ATOM 0 HH2 TRP A 24 9.188 10.918 6.834 1.00 1.00 H new ATOM 371 N ALA A 25 10.186 11.379 14.012 1.00 1.00 N ATOM 372 CA ALA A 25 8.990 12.146 14.313 1.00 1.00 C ATOM 373 C ALA A 25 8.633 13.021 13.109 1.00 1.00 C ATOM 374 O ALA A 25 9.515 13.590 12.468 1.00 1.00 O ATOM 375 CB ALA A 25 9.215 12.968 15.584 1.00 1.00 C ATOM 0 H ALA A 25 10.972 11.932 13.671 1.00 1.00 H new ATOM 0 HA ALA A 25 8.146 11.482 14.500 1.00 1.00 H new ATOM 0 HB1 ALA A 25 8.317 13.543 15.809 1.00 1.00 H new ATOM 0 HB2 ALA A 25 9.435 12.299 16.416 1.00 1.00 H new ATOM 0 HB3 ALA A 25 10.053 13.648 15.434 1.00 1.00 H new ATOM 381 N CYS A 26 7.338 13.100 12.838 1.00 1.00 N ATOM 382 CA CYS A 26 6.855 13.896 11.722 1.00 1.00 C ATOM 383 C CYS A 26 7.513 15.275 11.795 1.00 1.00 C ATOM 384 O CYS A 26 7.195 16.106 12.642 1.00 1.00 O ATOM 385 CB CYS A 26 5.328 13.991 11.715 1.00 1.00 C ATOM 386 SG CYS A 26 4.592 14.414 10.094 1.00 1.00 S ATOM 0 H CYS A 26 6.609 12.626 13.372 1.00 1.00 H new ATOM 0 HA CYS A 26 7.128 13.414 10.783 1.00 1.00 H new ATOM 0 HB2 CYS A 26 4.917 13.037 12.047 1.00 1.00 H new ATOM 0 HB3 CYS A 26 5.021 14.741 12.444 1.00 1.00 H new ATOM 0 HG CYS A 26 3.483 15.066 10.278 1.00 1.00 H new ATOM 391 N PRO A 27 8.452 15.501 10.872 1.00 1.00 N ATOM 392 CA PRO A 27 9.200 16.734 10.755 1.00 1.00 C ATOM 393 C PRO A 27 8.243 17.918 10.798 1.00 1.00 C ATOM 394 O PRO A 27 8.689 19.032 11.064 1.00 1.00 O ATOM 395 CB PRO A 27 9.896 16.642 9.400 1.00 1.00 C ATOM 396 CG PRO A 27 10.123 15.127 9.250 1.00 1.00 C ATOM 397 CD PRO A 27 8.850 14.546 9.861 1.00 1.00 C ATOM 0 HA PRO A 27 9.916 16.874 11.564 1.00 1.00 H new ATOM 0 HB2 PRO A 27 9.277 17.042 8.597 1.00 1.00 H new ATOM 0 HB3 PRO A 27 10.834 17.197 9.386 1.00 1.00 H new ATOM 0 HG2 PRO A 27 10.243 14.835 8.207 1.00 1.00 H new ATOM 0 HG3 PRO A 27 11.016 14.795 9.779 1.00 1.00 H new ATOM 0 HD2 PRO A 27 8.072 14.421 9.108 1.00 1.00 H new ATOM 0 HD3 PRO A 27 9.033 13.564 10.296 1.00 1.00 H new ATOM 405 N VAL A 28 6.969 17.661 10.539 1.00 1.00 N ATOM 406 CA VAL A 28 5.975 18.720 10.553 1.00 1.00 C ATOM 407 C VAL A 28 5.481 18.933 11.986 1.00 1.00 C ATOM 408 O VAL A 28 6.052 19.727 12.731 1.00 1.00 O ATOM 409 CB VAL A 28 4.846 18.391 9.574 1.00 1.00 C ATOM 410 CG1 VAL A 28 3.726 19.430 9.659 1.00 1.00 C ATOM 411 CG2 VAL A 28 5.377 18.273 8.144 1.00 1.00 C ATOM 0 H VAL A 28 6.603 16.735 10.318 1.00 1.00 H new ATOM 0 HA VAL A 28 6.414 19.660 10.218 1.00 1.00 H new ATOM 0 HB VAL A 28 4.429 17.425 9.857 1.00 1.00 H new ATOM 0 HG11 VAL A 28 2.936 19.172 8.953 1.00 1.00 H new ATOM 0 HG12 VAL A 28 3.319 19.444 10.670 1.00 1.00 H new ATOM 0 HG13 VAL A 28 4.124 20.415 9.415 1.00 1.00 H new ATOM 0 HG21 VAL A 28 4.554 18.039 7.469 1.00 1.00 H new ATOM 0 HG22 VAL A 28 5.833 19.217 7.846 1.00 1.00 H new ATOM 0 HG23 VAL A 28 6.122 17.479 8.097 1.00 1.00 H new ATOM 421 N CYS A 29 4.425 18.208 12.327 1.00 1.00 N ATOM 422 CA CYS A 29 3.849 18.307 13.657 1.00 1.00 C ATOM 423 C CYS A 29 4.925 17.929 14.677 1.00 1.00 C ATOM 424 O CYS A 29 5.115 18.626 15.672 1.00 1.00 O ATOM 425 CB CYS A 29 2.598 17.438 13.797 1.00 1.00 C ATOM 426 SG CYS A 29 2.835 15.677 13.359 1.00 1.00 S ATOM 0 H CYS A 29 3.954 17.550 11.706 1.00 1.00 H new ATOM 0 HA CYS A 29 3.522 19.331 13.839 1.00 1.00 H new ATOM 0 HB2 CYS A 29 2.245 17.498 14.826 1.00 1.00 H new ATOM 0 HB3 CYS A 29 1.812 17.852 13.166 1.00 1.00 H new ATOM 0 HG CYS A 29 1.715 15.036 13.515 1.00 1.00 H new ATOM 431 N GLY A 30 5.601 16.826 14.393 1.00 1.00 N ATOM 432 CA GLY A 30 6.653 16.346 15.274 1.00 1.00 C ATOM 433 C GLY A 30 6.269 15.009 15.910 1.00 1.00 C ATOM 434 O GLY A 30 7.124 14.300 16.439 1.00 1.00 O ATOM 0 H GLY A 30 5.441 16.251 13.566 1.00 1.00 H new ATOM 0 HA2 GLY A 30 7.580 16.232 14.711 1.00 1.00 H new ATOM 0 HA3 GLY A 30 6.843 17.083 16.055 1.00 1.00 H new ATOM 438 N ALA A 31 4.981 14.705 15.838 1.00 1.00 N ATOM 439 CA ALA A 31 4.472 13.465 16.400 1.00 1.00 C ATOM 440 C ALA A 31 5.368 12.305 15.961 1.00 1.00 C ATOM 441 O ALA A 31 6.113 12.425 14.990 1.00 1.00 O ATOM 442 CB ALA A 31 3.016 13.271 15.975 1.00 1.00 C ATOM 0 H ALA A 31 4.275 15.296 15.399 1.00 1.00 H new ATOM 0 HA ALA A 31 4.491 13.501 17.489 1.00 1.00 H new ATOM 0 HB1 ALA A 31 2.635 12.341 16.397 1.00 1.00 H new ATOM 0 HB2 ALA A 31 2.417 14.106 16.337 1.00 1.00 H new ATOM 0 HB3 ALA A 31 2.957 13.227 14.887 1.00 1.00 H new ATOM 448 N SER A 32 5.265 11.208 16.697 1.00 1.00 N ATOM 449 CA SER A 32 6.056 10.028 16.395 1.00 1.00 C ATOM 450 C SER A 32 5.579 9.399 15.084 1.00 1.00 C ATOM 451 O SER A 32 4.576 9.827 14.515 1.00 1.00 O ATOM 452 CB SER A 32 5.980 9.008 17.532 1.00 1.00 C ATOM 453 OG SER A 32 4.654 8.522 17.725 1.00 1.00 O ATOM 0 H SER A 32 4.646 11.112 17.502 1.00 1.00 H new ATOM 0 HA SER A 32 7.097 10.333 16.286 1.00 1.00 H new ATOM 0 HB2 SER A 32 6.645 8.172 17.314 1.00 1.00 H new ATOM 0 HB3 SER A 32 6.336 9.466 18.455 1.00 1.00 H new ATOM 0 HG SER A 32 4.119 8.706 16.925 1.00 1.00 H new ATOM 459 N LYS A 33 6.319 8.392 14.644 1.00 1.00 N ATOM 460 CA LYS A 33 5.984 7.700 13.411 1.00 1.00 C ATOM 461 C LYS A 33 5.020 6.554 13.721 1.00 1.00 C ATOM 462 O LYS A 33 4.813 5.669 12.892 1.00 1.00 O ATOM 463 CB LYS A 33 7.254 7.255 12.684 1.00 1.00 C ATOM 464 CG LYS A 33 7.709 5.876 13.169 1.00 1.00 C ATOM 465 CD LYS A 33 7.853 5.850 14.692 1.00 1.00 C ATOM 466 CE LYS A 33 8.361 4.490 15.172 1.00 1.00 C ATOM 467 NZ LYS A 33 7.236 3.652 15.642 1.00 1.00 N ATOM 0 H LYS A 33 7.149 8.039 15.119 1.00 1.00 H new ATOM 0 HA LYS A 33 5.471 8.373 12.724 1.00 1.00 H new ATOM 0 HB2 LYS A 33 7.071 7.224 11.610 1.00 1.00 H new ATOM 0 HB3 LYS A 33 8.047 7.983 12.851 1.00 1.00 H new ATOM 0 HG2 LYS A 33 6.989 5.120 12.855 1.00 1.00 H new ATOM 0 HG3 LYS A 33 8.662 5.620 12.706 1.00 1.00 H new ATOM 0 HD2 LYS A 33 8.543 6.632 15.009 1.00 1.00 H new ATOM 0 HD3 LYS A 33 6.891 6.067 15.155 1.00 1.00 H new ATOM 0 HE2 LYS A 33 8.885 3.984 14.361 1.00 1.00 H new ATOM 0 HE3 LYS A 33 9.081 4.628 15.979 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 7.599 2.732 15.964 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 6.753 4.129 16.430 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 6.563 3.505 14.862 1.00 1.00 H new ATOM 480 N ASP A 34 4.453 6.607 14.918 1.00 1.00 N ATOM 481 CA ASP A 34 3.515 5.584 15.347 1.00 1.00 C ATOM 482 C ASP A 34 2.110 5.952 14.865 1.00 1.00 C ATOM 483 O ASP A 34 1.248 5.084 14.734 1.00 1.00 O ATOM 484 CB ASP A 34 3.476 5.478 16.873 1.00 1.00 C ATOM 485 CG ASP A 34 2.781 6.639 17.586 1.00 1.00 C ATOM 486 OD1 ASP A 34 2.529 7.697 16.989 1.00 1.00 O ATOM 487 OD2 ASP A 34 2.489 6.424 18.824 1.00 1.00 O ATOM 0 H ASP A 34 4.625 7.342 15.604 1.00 1.00 H new ATOM 0 HA ASP A 34 3.839 4.632 14.926 1.00 1.00 H new ATOM 0 HB2 ASP A 34 2.971 4.551 17.145 1.00 1.00 H new ATOM 0 HB3 ASP A 34 4.499 5.405 17.243 1.00 1.00 H new ATOM 493 N ALA A 35 1.923 7.239 14.613 1.00 1.00 N ATOM 494 CA ALA A 35 0.639 7.732 14.147 1.00 1.00 C ATOM 495 C ALA A 35 0.533 7.518 12.635 1.00 1.00 C ATOM 496 O ALA A 35 -0.523 7.745 12.046 1.00 1.00 O ATOM 497 CB ALA A 35 0.482 9.202 14.540 1.00 1.00 C ATOM 0 H ALA A 35 2.640 7.956 14.723 1.00 1.00 H new ATOM 0 HA ALA A 35 -0.176 7.181 14.616 1.00 1.00 H new ATOM 0 HB1 ALA A 35 -0.482 9.571 14.190 1.00 1.00 H new ATOM 0 HB2 ALA A 35 0.534 9.296 15.625 1.00 1.00 H new ATOM 0 HB3 ALA A 35 1.281 9.787 14.086 1.00 1.00 H new ATOM 503 N PHE A 36 1.640 7.082 12.053 1.00 1.00 N ATOM 504 CA PHE A 36 1.685 6.836 10.621 1.00 1.00 C ATOM 505 C PHE A 36 1.126 5.452 10.286 1.00 1.00 C ATOM 506 O PHE A 36 1.413 4.478 10.980 1.00 1.00 O ATOM 507 CB PHE A 36 3.156 6.894 10.204 1.00 1.00 C ATOM 508 CG PHE A 36 3.713 8.314 10.082 1.00 1.00 C ATOM 509 CD1 PHE A 36 3.577 9.188 11.116 1.00 1.00 C ATOM 510 CD2 PHE A 36 4.343 8.702 8.942 1.00 1.00 C ATOM 511 CE1 PHE A 36 4.094 10.506 11.003 1.00 1.00 C ATOM 512 CE2 PHE A 36 4.861 10.019 8.829 1.00 1.00 C ATOM 513 CZ PHE A 36 4.725 10.893 9.862 1.00 1.00 C ATOM 0 H PHE A 36 2.513 6.893 12.546 1.00 1.00 H new ATOM 0 HA PHE A 36 1.084 7.578 10.096 1.00 1.00 H new ATOM 0 HB2 PHE A 36 3.751 6.343 10.932 1.00 1.00 H new ATOM 0 HB3 PHE A 36 3.272 6.386 9.247 1.00 1.00 H new ATOM 0 HD1 PHE A 36 3.076 8.880 12.022 1.00 1.00 H new ATOM 0 HD2 PHE A 36 4.450 8.008 8.121 1.00 1.00 H new ATOM 0 HE1 PHE A 36 3.986 11.201 11.823 1.00 1.00 H new ATOM 0 HE2 PHE A 36 5.363 10.327 7.923 1.00 1.00 H new ATOM 0 HZ PHE A 36 5.118 11.895 9.776 1.00 1.00 H new ATOM 523 N GLU A 37 0.338 5.410 9.221 1.00 1.00 N ATOM 524 CA GLU A 37 -0.264 4.161 8.786 1.00 1.00 C ATOM 525 C GLU A 37 -0.550 4.206 7.283 1.00 1.00 C ATOM 526 O GLU A 37 -0.751 5.278 6.718 1.00 1.00 O ATOM 527 CB GLU A 37 -1.538 3.861 9.577 1.00 1.00 C ATOM 528 CG GLU A 37 -1.695 2.358 9.816 1.00 1.00 C ATOM 529 CD GLU A 37 -2.367 2.084 11.163 1.00 1.00 C ATOM 530 OE1 GLU A 37 -3.287 2.816 11.558 1.00 1.00 O ATOM 531 OE2 GLU A 37 -1.902 1.067 11.808 1.00 1.00 O ATOM 0 H GLU A 37 0.103 6.220 8.647 1.00 1.00 H new ATOM 0 HA GLU A 37 0.442 3.353 8.979 1.00 1.00 H new ATOM 0 HB2 GLU A 37 -1.508 4.384 10.533 1.00 1.00 H new ATOM 0 HB3 GLU A 37 -2.405 4.239 9.034 1.00 1.00 H new ATOM 0 HG2 GLU A 37 -2.288 1.919 9.014 1.00 1.00 H new ATOM 0 HG3 GLU A 37 -0.717 1.878 9.789 1.00 1.00 H new ATOM 539 N LYS A 38 -0.558 3.026 6.680 1.00 1.00 N ATOM 540 CA LYS A 38 -0.814 2.917 5.254 1.00 1.00 C ATOM 541 C LYS A 38 -1.994 3.817 4.882 1.00 1.00 C ATOM 542 O LYS A 38 -2.963 3.917 5.632 1.00 1.00 O ATOM 543 CB LYS A 38 -1.009 1.453 4.855 1.00 1.00 C ATOM 544 CG LYS A 38 -1.330 1.329 3.364 1.00 1.00 C ATOM 545 CD LYS A 38 -1.477 -0.139 2.955 1.00 1.00 C ATOM 546 CE LYS A 38 -1.917 -0.260 1.495 1.00 1.00 C ATOM 547 NZ LYS A 38 -0.745 -0.477 0.618 1.00 1.00 N ATOM 0 H LYS A 38 -0.391 2.138 7.153 1.00 1.00 H new ATOM 0 HA LYS A 38 0.047 3.267 4.685 1.00 1.00 H new ATOM 0 HB2 LYS A 38 -0.107 0.886 5.085 1.00 1.00 H new ATOM 0 HB3 LYS A 38 -1.817 1.017 5.442 1.00 1.00 H new ATOM 0 HG2 LYS A 38 -2.252 1.866 3.141 1.00 1.00 H new ATOM 0 HG3 LYS A 38 -0.539 1.796 2.778 1.00 1.00 H new ATOM 0 HD2 LYS A 38 -0.528 -0.656 3.097 1.00 1.00 H new ATOM 0 HD3 LYS A 38 -2.206 -0.629 3.600 1.00 1.00 H new ATOM 0 HE2 LYS A 38 -2.618 -1.088 1.387 1.00 1.00 H new ATOM 0 HE3 LYS A 38 -2.444 0.645 1.191 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 -1.061 -0.557 -0.370 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 -0.090 0.326 0.708 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 -0.259 -1.353 0.898 1.00 1.00 H new ATOM 560 N GLN A 39 -1.873 4.450 3.725 1.00 1.00 N ATOM 561 CA GLN A 39 -2.918 5.338 3.244 1.00 1.00 C ATOM 562 C GLN A 39 -2.845 5.468 1.722 1.00 1.00 C ATOM 563 O GLN A 39 -2.180 6.361 1.201 1.00 1.00 O ATOM 564 CB GLN A 39 -2.821 6.710 3.916 1.00 1.00 C ATOM 565 CG GLN A 39 -4.213 7.263 4.233 1.00 1.00 C ATOM 566 CD GLN A 39 -4.428 7.371 5.744 1.00 1.00 C ATOM 567 OE1 GLN A 39 -3.539 7.128 6.544 1.00 1.00 O ATOM 568 NE2 GLN A 39 -5.655 7.748 6.090 1.00 1.00 N ATOM 0 H GLN A 39 -1.067 4.366 3.106 1.00 1.00 H new ATOM 0 HA GLN A 39 -3.884 4.907 3.506 1.00 1.00 H new ATOM 0 HB2 GLN A 39 -2.240 6.629 4.834 1.00 1.00 H new ATOM 0 HB3 GLN A 39 -2.290 7.403 3.263 1.00 1.00 H new ATOM 0 HG2 GLN A 39 -4.332 8.244 3.774 1.00 1.00 H new ATOM 0 HG3 GLN A 39 -4.974 6.614 3.799 1.00 1.00 H new ATOM 0 HE21 GLN A 39 -6.353 7.936 5.370 1.00 1.00 H new ATOM 0 HE22 GLN A 39 -5.899 7.849 7.075 1.00 1.00 H new