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 79:sc= -1.83 USER MOD Set 1.2: A 9 CYS SG : rot -93:sc= 0.187 USER MOD Set 1.3: A 26 CYS SG : rot -148:sc= -0.0127 USER MOD Set 1.4: A 29 CYS SG : rot -77:sc= -4.41! USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -112:sc= 0.965 USER MOD Single : A 11 TYR OH : rot 30:sc=-0.00223 USER MOD Single : A 13 TYR OH : rot 30:sc= -0.238 USER MOD Single : A 32 SER OG : rot 180:sc= 0 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= -0.0559 X(o=-0.056,f=-0.056) USER MOD ----------------------------------------------------------------- ATOM 18 N ASP A 2 3.602 1.498 -1.149 1.00 1.00 N ATOM 19 CA ASP A 2 4.224 1.652 0.155 1.00 1.00 C ATOM 20 C ASP A 2 4.329 3.141 0.492 1.00 1.00 C ATOM 21 O ASP A 2 5.247 3.820 0.035 1.00 1.00 O ATOM 22 CB ASP A 2 5.637 1.063 0.165 1.00 1.00 C ATOM 23 CG ASP A 2 5.724 -0.411 -0.229 1.00 1.00 C ATOM 24 OD1 ASP A 2 5.843 -0.749 -1.417 1.00 1.00 O ATOM 25 OD2 ASP A 2 5.667 -1.244 0.754 1.00 1.00 O ATOM 0 HA ASP A 2 3.610 1.126 0.886 1.00 1.00 H new ATOM 0 HB2 ASP A 2 6.261 1.643 -0.515 1.00 1.00 H new ATOM 0 HB3 ASP A 2 6.057 1.182 1.164 1.00 1.00 H new ATOM 31 N ILE A 3 3.378 3.604 1.289 1.00 1.00 N ATOM 32 CA ILE A 3 3.353 5.000 1.692 1.00 1.00 C ATOM 33 C ILE A 3 2.905 5.096 3.153 1.00 1.00 C ATOM 34 O ILE A 3 2.020 4.378 3.613 1.00 1.00 O ATOM 35 CB ILE A 3 2.492 5.820 0.730 1.00 1.00 C ATOM 36 CG1 ILE A 3 3.092 5.820 -0.678 1.00 1.00 C ATOM 37 CG2 ILE A 3 2.276 7.238 1.260 1.00 1.00 C ATOM 38 CD1 ILE A 3 4.305 6.747 -0.757 1.00 1.00 C ATOM 0 H ILE A 3 2.619 3.037 1.667 1.00 1.00 H new ATOM 0 HA ILE A 3 4.352 5.431 1.635 1.00 1.00 H new ATOM 0 HB ILE A 3 1.511 5.349 0.663 1.00 1.00 H new ATOM 0 HG12 ILE A 3 3.386 4.807 -0.952 1.00 1.00 H new ATOM 0 HG13 ILE A 3 2.339 6.139 -1.398 1.00 1.00 H new ATOM 0 HG21 ILE A 3 1.661 7.799 0.557 1.00 1.00 H new ATOM 0 HG22 ILE A 3 1.773 7.193 2.226 1.00 1.00 H new ATOM 0 HG23 ILE A 3 3.240 7.734 1.375 1.00 1.00 H new ATOM 0 HD11 ILE A 3 4.712 6.728 -1.768 1.00 1.00 H new ATOM 0 HD12 ILE A 3 4.003 7.764 -0.506 1.00 1.00 H new ATOM 0 HD13 ILE A 3 5.066 6.411 -0.053 1.00 1.00 H new ATOM 50 N TYR A 4 3.547 6.014 3.880 1.00 1.00 N ATOM 51 CA TYR A 4 3.241 6.228 5.279 1.00 1.00 C ATOM 52 C TYR A 4 2.784 7.663 5.494 1.00 1.00 C ATOM 53 O TYR A 4 3.604 8.500 5.869 1.00 1.00 O ATOM 54 CB TYR A 4 4.478 5.923 6.121 1.00 1.00 C ATOM 55 CG TYR A 4 4.837 4.456 6.155 1.00 1.00 C ATOM 56 CD1 TYR A 4 4.227 3.608 7.085 1.00 1.00 C ATOM 57 CD2 TYR A 4 5.782 3.946 5.255 1.00 1.00 C ATOM 58 CE1 TYR A 4 4.560 2.248 7.116 1.00 1.00 C ATOM 59 CE2 TYR A 4 6.114 2.587 5.286 1.00 1.00 C ATOM 60 CZ TYR A 4 5.503 1.738 6.217 1.00 1.00 C ATOM 61 OH TYR A 4 5.828 0.413 6.247 1.00 1.00 O ATOM 0 H TYR A 4 4.283 6.618 3.513 1.00 1.00 H new ATOM 0 HA TYR A 4 2.435 5.562 5.585 1.00 1.00 H new ATOM 0 HB2 TYR A 4 5.324 6.487 5.727 1.00 1.00 H new ATOM 0 HB3 TYR A 4 4.309 6.271 7.140 1.00 1.00 H new ATOM 0 HD1 TYR A 4 3.499 4.002 7.779 1.00 1.00 H new ATOM 0 HD2 TYR A 4 6.254 4.601 4.538 1.00 1.00 H new ATOM 0 HE1 TYR A 4 4.089 1.593 7.834 1.00 1.00 H new ATOM 0 HE2 TYR A 4 6.842 2.193 4.592 1.00 1.00 H new ATOM 0 HH TYR A 4 6.497 0.225 5.556 1.00 1.00 H new ATOM 71 N VAL A 5 1.505 7.919 5.258 1.00 1.00 N ATOM 72 CA VAL A 5 0.966 9.257 5.433 1.00 1.00 C ATOM 73 C VAL A 5 0.499 9.429 6.880 1.00 1.00 C ATOM 74 O VAL A 5 -0.385 8.708 7.341 1.00 1.00 O ATOM 75 CB VAL A 5 -0.146 9.510 4.412 1.00 1.00 C ATOM 76 CG1 VAL A 5 -0.709 10.926 4.555 1.00 1.00 C ATOM 77 CG2 VAL A 5 0.352 9.259 2.987 1.00 1.00 C ATOM 0 H VAL A 5 0.827 7.223 4.947 1.00 1.00 H new ATOM 0 HA VAL A 5 1.736 10.006 5.249 1.00 1.00 H new ATOM 0 HB VAL A 5 -0.954 8.806 4.614 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -1.497 11.080 3.818 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -1.118 11.055 5.557 1.00 1.00 H new ATOM 0 HG13 VAL A 5 0.087 11.652 4.392 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -0.457 9.446 2.281 1.00 1.00 H new ATOM 0 HG22 VAL A 5 1.185 9.928 2.770 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.683 8.225 2.894 1.00 1.00 H new ATOM 87 N CYS A 6 1.113 10.388 7.556 1.00 1.00 N ATOM 88 CA CYS A 6 0.771 10.665 8.942 1.00 1.00 C ATOM 89 C CYS A 6 -0.752 10.772 9.048 1.00 1.00 C ATOM 90 O CYS A 6 -1.416 11.192 8.102 1.00 1.00 O ATOM 91 CB CYS A 6 1.469 11.925 9.456 1.00 1.00 C ATOM 92 SG CYS A 6 1.325 12.200 11.260 1.00 1.00 S ATOM 0 H CYS A 6 1.846 10.984 7.170 1.00 1.00 H new ATOM 0 HA CYS A 6 1.122 9.851 9.576 1.00 1.00 H new ATOM 0 HB2 CYS A 6 2.526 11.871 9.194 1.00 1.00 H new ATOM 0 HB3 CYS A 6 1.056 12.790 8.937 1.00 1.00 H new ATOM 0 HG CYS A 6 2.165 11.429 11.885 1.00 1.00 H new ATOM 97 N THR A 7 -1.261 10.385 10.209 1.00 1.00 N ATOM 98 CA THR A 7 -2.692 10.432 10.452 1.00 1.00 C ATOM 99 C THR A 7 -3.032 11.571 11.416 1.00 1.00 C ATOM 100 O THR A 7 -4.118 11.595 11.994 1.00 1.00 O ATOM 101 CB THR A 7 -3.132 9.057 10.957 1.00 1.00 C ATOM 102 OG1 THR A 7 -2.206 8.756 11.996 1.00 1.00 O ATOM 103 CG2 THR A 7 -2.902 7.953 9.923 1.00 1.00 C ATOM 0 H THR A 7 -0.707 10.037 10.992 1.00 1.00 H new ATOM 0 HA THR A 7 -3.242 10.648 9.536 1.00 1.00 H new ATOM 0 HB THR A 7 -4.188 9.090 11.225 1.00 1.00 H new ATOM 0 HG1 THR A 7 -1.638 8.006 11.721 1.00 1.00 H new ATOM 0 HG21 THR A 7 -3.231 6.998 10.332 1.00 1.00 H new ATOM 0 HG22 THR A 7 -3.470 8.176 9.020 1.00 1.00 H new ATOM 0 HG23 THR A 7 -1.841 7.897 9.680 1.00 1.00 H new ATOM 111 N VAL A 8 -2.084 12.484 11.560 1.00 1.00 N ATOM 112 CA VAL A 8 -2.270 13.622 12.444 1.00 1.00 C ATOM 113 C VAL A 8 -2.358 14.902 11.609 1.00 1.00 C ATOM 114 O VAL A 8 -3.299 15.680 11.760 1.00 1.00 O ATOM 115 CB VAL A 8 -1.149 13.664 13.485 1.00 1.00 C ATOM 116 CG1 VAL A 8 -1.094 15.027 14.178 1.00 1.00 C ATOM 117 CG2 VAL A 8 -1.308 12.536 14.508 1.00 1.00 C ATOM 0 H VAL A 8 -1.185 12.459 11.080 1.00 1.00 H new ATOM 0 HA VAL A 8 -3.205 13.528 12.996 1.00 1.00 H new ATOM 0 HB VAL A 8 -0.203 13.514 12.964 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -0.289 15.029 14.913 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -0.911 15.805 13.437 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -2.043 15.219 14.679 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -0.499 12.589 15.236 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -2.264 12.641 15.020 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -1.274 11.574 13.997 1.00 1.00 H new ATOM 127 N CYS A 9 -1.366 15.079 10.750 1.00 1.00 N ATOM 128 CA CYS A 9 -1.320 16.251 9.892 1.00 1.00 C ATOM 129 C CYS A 9 -1.641 15.812 8.462 1.00 1.00 C ATOM 130 O CYS A 9 -2.109 16.612 7.654 1.00 1.00 O ATOM 131 CB CYS A 9 0.031 16.964 9.980 1.00 1.00 C ATOM 132 SG CYS A 9 1.488 15.858 9.930 1.00 1.00 S ATOM 0 H CYS A 9 -0.588 14.431 10.629 1.00 1.00 H new ATOM 0 HA CYS A 9 -2.062 16.977 10.224 1.00 1.00 H new ATOM 0 HB2 CYS A 9 0.104 17.676 9.158 1.00 1.00 H new ATOM 0 HB3 CYS A 9 0.062 17.541 10.904 1.00 1.00 H new ATOM 0 HG CYS A 9 1.845 15.555 11.143 1.00 1.00 H new ATOM 137 N GLY A 10 -1.376 14.542 8.193 1.00 1.00 N ATOM 138 CA GLY A 10 -1.631 13.987 6.875 1.00 1.00 C ATOM 139 C GLY A 10 -0.372 14.033 6.008 1.00 1.00 C ATOM 140 O GLY A 10 -0.412 13.878 4.789 1.00 1.00 O ATOM 0 H GLY A 10 -0.987 13.881 8.866 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -1.974 12.957 6.970 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -2.432 14.546 6.390 1.00 1.00 H new ATOM 144 N TYR A 11 0.765 14.253 6.674 1.00 1.00 N ATOM 145 CA TYR A 11 2.043 14.326 5.997 1.00 1.00 C ATOM 146 C TYR A 11 2.231 13.102 5.113 1.00 1.00 C ATOM 147 O TYR A 11 1.477 12.142 5.260 1.00 1.00 O ATOM 148 CB TYR A 11 3.160 14.420 7.033 1.00 1.00 C ATOM 149 CG TYR A 11 4.524 14.659 6.430 1.00 1.00 C ATOM 150 CD1 TYR A 11 4.701 15.669 5.478 1.00 1.00 C ATOM 151 CD2 TYR A 11 5.610 13.867 6.821 1.00 1.00 C ATOM 152 CE1 TYR A 11 5.965 15.889 4.918 1.00 1.00 C ATOM 153 CE2 TYR A 11 6.874 14.087 6.262 1.00 1.00 C ATOM 154 CZ TYR A 11 7.052 15.098 5.309 1.00 1.00 C ATOM 155 OH TYR A 11 8.283 15.312 4.765 1.00 1.00 O ATOM 0 H TYR A 11 0.816 14.383 7.684 1.00 1.00 H new ATOM 0 HA TYR A 11 2.073 15.213 5.365 1.00 1.00 H new ATOM 0 HB2 TYR A 11 2.932 15.228 7.728 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.185 13.498 7.613 1.00 1.00 H new ATOM 0 HD1 TYR A 11 3.863 16.279 5.175 1.00 1.00 H new ATOM 0 HD2 TYR A 11 5.472 13.086 7.554 1.00 1.00 H new ATOM 0 HE1 TYR A 11 6.102 16.669 4.184 1.00 1.00 H new ATOM 0 HE2 TYR A 11 7.712 13.477 6.565 1.00 1.00 H new ATOM 0 HH TYR A 11 8.376 16.258 4.528 1.00 1.00 H new ATOM 165 N GLU A 12 3.213 13.157 4.225 1.00 1.00 N ATOM 166 CA GLU A 12 3.477 12.041 3.332 1.00 1.00 C ATOM 167 C GLU A 12 4.956 11.655 3.387 1.00 1.00 C ATOM 168 O GLU A 12 5.852 12.467 3.163 1.00 1.00 O ATOM 169 CB GLU A 12 3.050 12.372 1.901 1.00 1.00 C ATOM 170 CG GLU A 12 1.723 11.693 1.553 1.00 1.00 C ATOM 171 CD GLU A 12 1.267 12.071 0.142 1.00 1.00 C ATOM 172 OE1 GLU A 12 2.098 12.446 -0.699 1.00 1.00 O ATOM 173 OE2 GLU A 12 -0.001 11.962 -0.068 1.00 1.00 O ATOM 0 H GLU A 12 3.835 13.956 4.105 1.00 1.00 H new ATOM 0 HA GLU A 12 2.887 11.187 3.665 1.00 1.00 H new ATOM 0 HB2 GLU A 12 2.951 13.452 1.788 1.00 1.00 H new ATOM 0 HB3 GLU A 12 3.822 12.048 1.203 1.00 1.00 H new ATOM 0 HG2 GLU A 12 1.834 10.611 1.626 1.00 1.00 H new ATOM 0 HG3 GLU A 12 0.961 11.984 2.276 1.00 1.00 H new ATOM 181 N TYR A 13 5.196 10.378 3.694 1.00 1.00 N ATOM 182 CA TYR A 13 6.543 9.856 3.789 1.00 1.00 C ATOM 183 C TYR A 13 6.859 9.017 2.558 1.00 1.00 C ATOM 184 O TYR A 13 5.934 8.653 1.834 1.00 1.00 O ATOM 185 CB TYR A 13 6.676 9.022 5.060 1.00 1.00 C ATOM 186 CG TYR A 13 8.008 8.323 5.185 1.00 1.00 C ATOM 187 CD1 TYR A 13 9.178 9.071 5.365 1.00 1.00 C ATOM 188 CD2 TYR A 13 8.075 6.926 5.121 1.00 1.00 C ATOM 189 CE1 TYR A 13 10.414 8.422 5.481 1.00 1.00 C ATOM 190 CE2 TYR A 13 9.310 6.277 5.237 1.00 1.00 C ATOM 191 CZ TYR A 13 10.480 7.026 5.417 1.00 1.00 C ATOM 192 OH TYR A 13 11.683 6.394 5.529 1.00 1.00 O ATOM 0 H TYR A 13 4.465 9.691 3.880 1.00 1.00 H new ATOM 0 HA TYR A 13 7.254 10.681 3.835 1.00 1.00 H new ATOM 0 HB2 TYR A 13 6.531 9.668 5.926 1.00 1.00 H new ATOM 0 HB3 TYR A 13 5.880 8.277 5.081 1.00 1.00 H new ATOM 0 HD1 TYR A 13 9.127 10.149 5.414 1.00 1.00 H new ATOM 0 HD2 TYR A 13 7.173 6.348 4.982 1.00 1.00 H new ATOM 0 HE1 TYR A 13 11.316 8.999 5.620 1.00 1.00 H new ATOM 0 HE2 TYR A 13 9.361 5.199 5.188 1.00 1.00 H new ATOM 0 HH TYR A 13 12.281 6.927 6.093 1.00 1.00 H new ATOM 202 N ASP A 14 8.136 8.732 2.346 1.00 1.00 N ATOM 203 CA ASP A 14 8.545 7.937 1.200 1.00 1.00 C ATOM 204 C ASP A 14 9.562 6.887 1.651 1.00 1.00 C ATOM 205 O ASP A 14 10.755 7.149 1.785 1.00 1.00 O ATOM 206 CB ASP A 14 9.208 8.810 0.134 1.00 1.00 C ATOM 207 CG ASP A 14 9.125 8.264 -1.293 1.00 1.00 C ATOM 208 OD1 ASP A 14 8.323 8.736 -2.113 1.00 1.00 O ATOM 209 OD2 ASP A 14 9.939 7.297 -1.555 1.00 1.00 O ATOM 0 H ASP A 14 8.901 9.037 2.948 1.00 1.00 H new ATOM 0 HA ASP A 14 7.656 7.467 0.780 1.00 1.00 H new ATOM 0 HB2 ASP A 14 8.747 9.797 0.156 1.00 1.00 H new ATOM 0 HB3 ASP A 14 10.258 8.942 0.396 1.00 1.00 H new ATOM 215 N PRO A 15 9.055 5.674 1.884 1.00 1.00 N ATOM 216 CA PRO A 15 9.834 4.533 2.315 1.00 1.00 C ATOM 217 C PRO A 15 11.217 4.591 1.683 1.00 1.00 C ATOM 218 O PRO A 15 11.309 4.806 0.475 1.00 1.00 O ATOM 219 CB PRO A 15 9.055 3.317 1.819 1.00 1.00 C ATOM 220 CG PRO A 15 7.583 3.838 2.048 1.00 1.00 C ATOM 221 CD PRO A 15 7.657 5.331 1.736 1.00 1.00 C ATOM 0 HA PRO A 15 9.979 4.502 3.395 1.00 1.00 H new ATOM 0 HB2 PRO A 15 9.260 3.087 0.773 1.00 1.00 H new ATOM 0 HB3 PRO A 15 9.274 2.417 2.393 1.00 1.00 H new ATOM 0 HG2 PRO A 15 6.875 3.330 1.393 1.00 1.00 H new ATOM 0 HG3 PRO A 15 7.254 3.662 3.072 1.00 1.00 H new ATOM 0 HD2 PRO A 15 7.303 5.542 0.727 1.00 1.00 H new ATOM 0 HD3 PRO A 15 7.034 5.909 2.419 1.00 1.00 H new ATOM 229 N ALA A 16 12.249 4.402 2.492 1.00 1.00 N ATOM 230 CA ALA A 16 13.611 4.440 1.989 1.00 1.00 C ATOM 231 C ALA A 16 14.083 5.893 1.910 1.00 1.00 C ATOM 232 O ALA A 16 14.187 6.457 0.822 1.00 1.00 O ATOM 233 CB ALA A 16 13.674 3.732 0.634 1.00 1.00 C ATOM 0 H ALA A 16 12.169 4.222 3.493 1.00 1.00 H new ATOM 0 HA ALA A 16 14.284 3.913 2.665 1.00 1.00 H new ATOM 0 HB1 ALA A 16 14.696 3.760 0.256 1.00 1.00 H new ATOM 0 HB2 ALA A 16 13.359 2.695 0.750 1.00 1.00 H new ATOM 0 HB3 ALA A 16 13.012 4.236 -0.071 1.00 1.00 H new ATOM 239 N PHE A 17 14.354 6.458 3.078 1.00 1.00 N ATOM 240 CA PHE A 17 14.812 7.834 3.155 1.00 1.00 C ATOM 241 C PHE A 17 16.340 7.904 3.167 1.00 1.00 C ATOM 242 O PHE A 17 16.948 8.439 2.240 1.00 1.00 O ATOM 243 CB PHE A 17 14.276 8.410 4.467 1.00 1.00 C ATOM 244 CG PHE A 17 14.480 9.921 4.613 1.00 1.00 C ATOM 245 CD1 PHE A 17 15.736 10.431 4.713 1.00 1.00 C ATOM 246 CD2 PHE A 17 13.403 10.752 4.642 1.00 1.00 C ATOM 247 CE1 PHE A 17 15.925 11.832 4.848 1.00 1.00 C ATOM 248 CE2 PHE A 17 13.592 12.153 4.777 1.00 1.00 C ATOM 249 CZ PHE A 17 14.849 12.663 4.877 1.00 1.00 C ATOM 0 H PHE A 17 14.265 5.987 3.978 1.00 1.00 H new ATOM 0 HA PHE A 17 14.457 8.394 2.290 1.00 1.00 H new ATOM 0 HB2 PHE A 17 13.211 8.189 4.541 1.00 1.00 H new ATOM 0 HB3 PHE A 17 14.765 7.905 5.300 1.00 1.00 H new ATOM 0 HD1 PHE A 17 16.590 9.771 4.690 1.00 1.00 H new ATOM 0 HD2 PHE A 17 12.405 10.346 4.562 1.00 1.00 H new ATOM 0 HE1 PHE A 17 16.923 12.237 4.928 1.00 1.00 H new ATOM 0 HE2 PHE A 17 12.738 12.813 4.800 1.00 1.00 H new ATOM 0 HZ PHE A 17 14.993 13.728 4.979 1.00 1.00 H new ATOM 259 N GLU A 18 16.917 7.358 4.226 1.00 1.00 N ATOM 260 CA GLU A 18 18.363 7.351 4.371 1.00 1.00 C ATOM 261 C GLU A 18 18.764 6.640 5.665 1.00 1.00 C ATOM 262 O GLU A 18 19.302 5.535 5.629 1.00 1.00 O ATOM 263 CB GLU A 18 18.924 8.775 4.331 1.00 1.00 C ATOM 264 CG GLU A 18 20.369 8.780 3.826 1.00 1.00 C ATOM 265 CD GLU A 18 20.622 9.973 2.903 1.00 1.00 C ATOM 266 OE1 GLU A 18 21.306 10.929 3.299 1.00 1.00 O ATOM 267 OE2 GLU A 18 20.080 9.885 1.736 1.00 1.00 O ATOM 0 H GLU A 18 16.410 6.917 4.993 1.00 1.00 H new ATOM 0 HA GLU A 18 18.790 6.803 3.531 1.00 1.00 H new ATOM 0 HB2 GLU A 18 18.306 9.395 3.682 1.00 1.00 H new ATOM 0 HB3 GLU A 18 18.881 9.215 5.327 1.00 1.00 H new ATOM 0 HG2 GLU A 18 21.054 8.819 4.673 1.00 1.00 H new ATOM 0 HG3 GLU A 18 20.575 7.852 3.292 1.00 1.00 H new ATOM 275 N ASP A 19 18.486 7.304 6.778 1.00 1.00 N ATOM 276 CA ASP A 19 18.811 6.749 8.081 1.00 1.00 C ATOM 277 C ASP A 19 17.576 6.054 8.656 1.00 1.00 C ATOM 278 O ASP A 19 17.653 4.909 9.099 1.00 1.00 O ATOM 279 CB ASP A 19 19.233 7.848 9.058 1.00 1.00 C ATOM 280 CG ASP A 19 20.510 8.599 8.672 1.00 1.00 C ATOM 281 OD1 ASP A 19 21.558 8.451 9.318 1.00 1.00 O ATOM 282 OD2 ASP A 19 20.397 9.375 7.649 1.00 1.00 O ATOM 0 H ASP A 19 18.040 8.221 6.804 1.00 1.00 H new ATOM 0 HA ASP A 19 19.634 6.046 7.953 1.00 1.00 H new ATOM 0 HB2 ASP A 19 18.419 8.567 9.147 1.00 1.00 H new ATOM 0 HB3 ASP A 19 19.374 7.403 10.043 1.00 1.00 H new ATOM 288 N LEU A 20 16.465 6.775 8.633 1.00 1.00 N ATOM 289 CA LEU A 20 15.215 6.243 9.147 1.00 1.00 C ATOM 290 C LEU A 20 15.496 5.415 10.403 1.00 1.00 C ATOM 291 O LEU A 20 15.620 4.192 10.364 1.00 1.00 O ATOM 292 CB LEU A 20 14.472 5.471 8.055 1.00 1.00 C ATOM 293 CG LEU A 20 13.549 4.349 8.536 1.00 1.00 C ATOM 294 CD1 LEU A 20 12.151 4.493 7.932 1.00 1.00 C ATOM 295 CD2 LEU A 20 14.159 2.976 8.250 1.00 1.00 C ATOM 0 H LEU A 20 16.405 7.725 8.266 1.00 1.00 H new ATOM 0 HA LEU A 20 14.549 7.054 9.442 1.00 1.00 H new ATOM 0 HB2 LEU A 20 13.879 6.179 7.476 1.00 1.00 H new ATOM 0 HB3 LEU A 20 15.209 5.042 7.376 1.00 1.00 H new ATOM 0 HG LEU A 20 13.443 4.434 9.617 1.00 1.00 H new ATOM 0 HD11 LEU A 20 11.515 3.683 8.290 1.00 1.00 H new ATOM 0 HD12 LEU A 20 11.723 5.450 8.230 1.00 1.00 H new ATOM 0 HD13 LEU A 20 12.218 4.448 6.845 1.00 1.00 H new ATOM 0 HD21 LEU A 20 13.483 2.197 8.602 1.00 1.00 H new ATOM 0 HD22 LEU A 20 14.315 2.864 7.177 1.00 1.00 H new ATOM 0 HD23 LEU A 20 15.115 2.888 8.767 1.00 1.00 H new ATOM 307 N PRO A 21 15.596 6.118 11.532 1.00 1.00 N ATOM 308 CA PRO A 21 15.857 5.541 12.834 1.00 1.00 C ATOM 309 C PRO A 21 14.561 5.002 13.422 1.00 1.00 C ATOM 310 O PRO A 21 13.519 5.135 12.782 1.00 1.00 O ATOM 311 CB PRO A 21 16.400 6.695 13.672 1.00 1.00 C ATOM 312 CG PRO A 21 15.775 7.902 13.067 1.00 1.00 C ATOM 313 CD PRO A 21 15.457 7.556 11.614 1.00 1.00 C ATOM 0 HA PRO A 21 16.560 4.709 12.796 1.00 1.00 H new ATOM 0 HB2 PRO A 21 16.128 6.588 14.722 1.00 1.00 H new ATOM 0 HB3 PRO A 21 17.488 6.744 13.627 1.00 1.00 H new ATOM 0 HG2 PRO A 21 14.868 8.178 13.605 1.00 1.00 H new ATOM 0 HG3 PRO A 21 16.451 8.755 13.122 1.00 1.00 H new ATOM 0 HD2 PRO A 21 14.449 7.871 11.345 1.00 1.00 H new ATOM 0 HD3 PRO A 21 16.141 8.058 10.930 1.00 1.00 H new ATOM 321 N ASP A 22 14.646 4.411 14.605 1.00 1.00 N ATOM 322 CA ASP A 22 13.468 3.861 15.252 1.00 1.00 C ATOM 323 C ASP A 22 12.876 4.907 16.199 1.00 1.00 C ATOM 324 O ASP A 22 12.367 4.567 17.266 1.00 1.00 O ATOM 325 CB ASP A 22 13.822 2.623 16.079 1.00 1.00 C ATOM 326 CG ASP A 22 15.187 2.006 15.767 1.00 1.00 C ATOM 327 OD1 ASP A 22 15.277 0.896 15.222 1.00 1.00 O ATOM 328 OD2 ASP A 22 16.201 2.724 16.114 1.00 1.00 O ATOM 0 H ASP A 22 15.513 4.301 15.132 1.00 1.00 H new ATOM 0 HA ASP A 22 12.755 3.585 14.475 1.00 1.00 H new ATOM 0 HB2 ASP A 22 13.794 2.890 17.135 1.00 1.00 H new ATOM 0 HB3 ASP A 22 13.053 1.867 15.921 1.00 1.00 H new ATOM 334 N ASP A 23 12.961 6.158 15.773 1.00 1.00 N ATOM 335 CA ASP A 23 12.440 7.257 16.569 1.00 1.00 C ATOM 336 C ASP A 23 12.275 8.492 15.681 1.00 1.00 C ATOM 337 O ASP A 23 12.624 9.601 16.082 1.00 1.00 O ATOM 338 CB ASP A 23 13.399 7.617 17.706 1.00 1.00 C ATOM 339 CG ASP A 23 12.812 8.532 18.783 1.00 1.00 C ATOM 340 OD1 ASP A 23 11.651 8.374 19.191 1.00 1.00 O ATOM 341 OD2 ASP A 23 13.608 9.450 19.212 1.00 1.00 O ATOM 0 H ASP A 23 13.383 6.436 14.887 1.00 1.00 H new ATOM 0 HA ASP A 23 11.484 6.945 16.989 1.00 1.00 H new ATOM 0 HB2 ASP A 23 13.739 6.696 18.179 1.00 1.00 H new ATOM 0 HB3 ASP A 23 14.278 8.100 17.280 1.00 1.00 H new ATOM 347 N TRP A 24 11.743 8.258 14.490 1.00 1.00 N ATOM 348 CA TRP A 24 11.529 9.338 13.542 1.00 1.00 C ATOM 349 C TRP A 24 10.244 10.068 13.939 1.00 1.00 C ATOM 350 O TRP A 24 9.264 9.438 14.333 1.00 1.00 O ATOM 351 CB TRP A 24 11.494 8.808 12.106 1.00 1.00 C ATOM 352 CG TRP A 24 11.720 9.882 11.042 1.00 1.00 C ATOM 353 CD1 TRP A 24 12.758 10.722 10.923 1.00 1.00 C ATOM 354 CD2 TRP A 24 10.841 10.201 9.941 1.00 1.00 C ATOM 355 NE1 TRP A 24 12.613 11.554 9.832 1.00 1.00 N ATOM 356 CE2 TRP A 24 11.411 11.227 9.216 1.00 1.00 C ATOM 357 CE3 TRP A 24 9.607 9.639 9.572 1.00 1.00 C ATOM 358 CZ2 TRP A 24 10.816 11.783 8.076 1.00 1.00 C ATOM 359 CZ3 TRP A 24 9.025 10.205 8.431 1.00 1.00 C ATOM 360 CH2 TRP A 24 9.585 11.239 7.689 1.00 1.00 C ATOM 0 H TRP A 24 11.454 7.337 14.160 1.00 1.00 H new ATOM 0 HA TRP A 24 12.357 10.047 13.572 1.00 1.00 H new ATOM 0 HB2 TRP A 24 12.255 8.036 11.996 1.00 1.00 H new ATOM 0 HB3 TRP A 24 10.530 8.332 11.928 1.00 1.00 H new ATOM 0 HD1 TRP A 24 13.602 10.745 11.597 1.00 1.00 H new ATOM 0 HE1 TRP A 24 13.268 12.276 9.533 1.00 1.00 H new ATOM 0 HE3 TRP A 24 9.144 8.835 10.124 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 11.281 12.587 7.526 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 8.074 9.811 8.104 1.00 1.00 H new ATOM 0 HH2 TRP A 24 9.073 11.621 6.818 1.00 1.00 H new ATOM 371 N ALA A 25 10.292 11.387 13.824 1.00 1.00 N ATOM 372 CA ALA A 25 9.144 12.209 14.167 1.00 1.00 C ATOM 373 C ALA A 25 8.776 13.089 12.970 1.00 1.00 C ATOM 374 O ALA A 25 9.654 13.609 12.285 1.00 1.00 O ATOM 375 CB ALA A 25 9.460 13.031 15.418 1.00 1.00 C ATOM 0 H ALA A 25 11.107 11.907 13.498 1.00 1.00 H new ATOM 0 HA ALA A 25 8.280 11.585 14.396 1.00 1.00 H new ATOM 0 HB1 ALA A 25 8.599 13.648 15.675 1.00 1.00 H new ATOM 0 HB2 ALA A 25 9.686 12.360 16.247 1.00 1.00 H new ATOM 0 HB3 ALA A 25 10.320 13.672 15.225 1.00 1.00 H new ATOM 381 N CYS A 26 7.475 13.226 12.755 1.00 1.00 N ATOM 382 CA CYS A 26 6.981 14.033 11.653 1.00 1.00 C ATOM 383 C CYS A 26 7.813 15.315 11.584 1.00 1.00 C ATOM 384 O CYS A 26 8.152 15.928 12.594 1.00 1.00 O ATOM 385 CB CYS A 26 5.486 14.330 11.795 1.00 1.00 C ATOM 386 SG CYS A 26 4.528 14.210 10.240 1.00 1.00 S ATOM 0 H CYS A 26 6.749 12.792 13.325 1.00 1.00 H new ATOM 0 HA CYS A 26 7.088 13.481 10.719 1.00 1.00 H new ATOM 0 HB2 CYS A 26 5.060 13.638 12.522 1.00 1.00 H new ATOM 0 HB3 CYS A 26 5.367 15.334 12.202 1.00 1.00 H new ATOM 0 HG CYS A 26 3.546 15.061 10.269 1.00 1.00 H new ATOM 391 N PRO A 27 8.139 15.711 10.351 1.00 1.00 N ATOM 392 CA PRO A 27 8.917 16.893 10.054 1.00 1.00 C ATOM 393 C PRO A 27 8.003 18.109 10.010 1.00 1.00 C ATOM 394 O PRO A 27 8.417 19.147 9.494 1.00 1.00 O ATOM 395 CB PRO A 27 9.533 16.622 8.683 1.00 1.00 C ATOM 396 CG PRO A 27 8.390 15.816 8.008 1.00 1.00 C ATOM 397 CD PRO A 27 7.756 15.015 9.142 1.00 1.00 C ATOM 0 HA PRO A 27 9.681 17.097 10.804 1.00 1.00 H new ATOM 0 HB2 PRO A 27 9.765 17.541 8.145 1.00 1.00 H new ATOM 0 HB3 PRO A 27 10.458 16.050 8.751 1.00 1.00 H new ATOM 0 HG2 PRO A 27 7.664 16.478 7.537 1.00 1.00 H new ATOM 0 HG3 PRO A 27 8.776 15.160 7.228 1.00 1.00 H new ATOM 0 HD2 PRO A 27 6.672 14.973 9.037 1.00 1.00 H new ATOM 0 HD3 PRO A 27 8.116 13.986 9.148 1.00 1.00 H new ATOM 405 N VAL A 28 6.797 17.965 10.540 1.00 1.00 N ATOM 406 CA VAL A 28 5.848 19.064 10.548 1.00 1.00 C ATOM 407 C VAL A 28 5.112 19.088 11.890 1.00 1.00 C ATOM 408 O VAL A 28 5.371 19.951 12.728 1.00 1.00 O ATOM 409 CB VAL A 28 4.901 18.947 9.351 1.00 1.00 C ATOM 410 CG1 VAL A 28 4.373 20.321 8.933 1.00 1.00 C ATOM 411 CG2 VAL A 28 5.586 18.244 8.178 1.00 1.00 C ATOM 0 H VAL A 28 6.456 17.104 10.967 1.00 1.00 H new ATOM 0 HA VAL A 28 6.367 20.017 10.444 1.00 1.00 H new ATOM 0 HB VAL A 28 4.049 18.339 9.656 1.00 1.00 H new ATOM 0 HG11 VAL A 28 3.703 20.209 8.081 1.00 1.00 H new ATOM 0 HG12 VAL A 28 3.831 20.771 9.765 1.00 1.00 H new ATOM 0 HG13 VAL A 28 5.209 20.963 8.655 1.00 1.00 H new ATOM 0 HG21 VAL A 28 4.892 18.174 7.340 1.00 1.00 H new ATOM 0 HG22 VAL A 28 6.464 18.814 7.875 1.00 1.00 H new ATOM 0 HG23 VAL A 28 5.891 17.243 8.482 1.00 1.00 H new ATOM 421 N CYS A 29 4.212 18.131 12.052 1.00 1.00 N ATOM 422 CA CYS A 29 3.438 18.030 13.278 1.00 1.00 C ATOM 423 C CYS A 29 4.400 17.735 14.431 1.00 1.00 C ATOM 424 O CYS A 29 4.082 17.991 15.591 1.00 1.00 O ATOM 425 CB CYS A 29 2.337 16.973 13.168 1.00 1.00 C ATOM 426 SG CYS A 29 2.934 15.244 13.141 1.00 1.00 S ATOM 0 H CYS A 29 4.001 17.417 11.354 1.00 1.00 H new ATOM 0 HA CYS A 29 2.926 18.974 13.466 1.00 1.00 H new ATOM 0 HB2 CYS A 29 1.652 17.093 14.007 1.00 1.00 H new ATOM 0 HB3 CYS A 29 1.764 17.159 12.260 1.00 1.00 H new ATOM 0 HG CYS A 29 3.409 14.967 11.963 1.00 1.00 H new ATOM 431 N GLY A 30 5.556 17.198 14.070 1.00 1.00 N ATOM 432 CA GLY A 30 6.567 16.865 15.060 1.00 1.00 C ATOM 433 C GLY A 30 6.079 15.751 15.988 1.00 1.00 C ATOM 434 O GLY A 30 6.393 15.745 17.177 1.00 1.00 O ATOM 0 H GLY A 30 5.815 16.985 13.107 1.00 1.00 H new ATOM 0 HA2 GLY A 30 7.482 16.551 14.559 1.00 1.00 H new ATOM 0 HA3 GLY A 30 6.812 17.750 15.646 1.00 1.00 H new ATOM 438 N ALA A 31 5.318 14.833 15.409 1.00 1.00 N ATOM 439 CA ALA A 31 4.783 13.716 16.168 1.00 1.00 C ATOM 440 C ALA A 31 5.596 12.458 15.857 1.00 1.00 C ATOM 441 O ALA A 31 6.275 12.391 14.834 1.00 1.00 O ATOM 442 CB ALA A 31 3.297 13.546 15.848 1.00 1.00 C ATOM 0 H ALA A 31 5.059 14.841 14.422 1.00 1.00 H new ATOM 0 HA ALA A 31 4.865 13.904 17.238 1.00 1.00 H new ATOM 0 HB1 ALA A 31 2.896 12.708 16.418 1.00 1.00 H new ATOM 0 HB2 ALA A 31 2.761 14.456 16.116 1.00 1.00 H new ATOM 0 HB3 ALA A 31 3.174 13.352 14.782 1.00 1.00 H new ATOM 448 N SER A 32 5.499 11.492 16.759 1.00 1.00 N ATOM 449 CA SER A 32 6.217 10.239 16.593 1.00 1.00 C ATOM 450 C SER A 32 5.767 9.545 15.307 1.00 1.00 C ATOM 451 O SER A 32 4.646 9.752 14.843 1.00 1.00 O ATOM 452 CB SER A 32 6.002 9.318 17.797 1.00 1.00 C ATOM 453 OG SER A 32 4.629 9.238 18.170 1.00 1.00 O ATOM 0 H SER A 32 4.935 11.551 17.607 1.00 1.00 H new ATOM 0 HA SER A 32 7.282 10.461 16.525 1.00 1.00 H new ATOM 0 HB2 SER A 32 6.372 8.320 17.561 1.00 1.00 H new ATOM 0 HB3 SER A 32 6.586 9.683 18.642 1.00 1.00 H new ATOM 0 HG SER A 32 4.534 8.640 18.940 1.00 1.00 H new ATOM 459 N LYS A 33 6.664 8.734 14.764 1.00 1.00 N ATOM 460 CA LYS A 33 6.375 8.008 13.541 1.00 1.00 C ATOM 461 C LYS A 33 5.642 6.709 13.884 1.00 1.00 C ATOM 462 O LYS A 33 6.020 5.637 13.415 1.00 1.00 O ATOM 463 CB LYS A 33 7.653 7.797 12.728 1.00 1.00 C ATOM 464 CG LYS A 33 8.658 6.939 13.499 1.00 1.00 C ATOM 465 CD LYS A 33 8.765 5.539 12.891 1.00 1.00 C ATOM 466 CE LYS A 33 8.623 4.461 13.968 1.00 1.00 C ATOM 467 NZ LYS A 33 8.457 3.128 13.349 1.00 1.00 N ATOM 0 H LYS A 33 7.593 8.564 15.150 1.00 1.00 H new ATOM 0 HA LYS A 33 5.711 8.589 12.901 1.00 1.00 H new ATOM 0 HB2 LYS A 33 7.410 7.316 11.781 1.00 1.00 H new ATOM 0 HB3 LYS A 33 8.100 8.762 12.490 1.00 1.00 H new ATOM 0 HG2 LYS A 33 9.636 7.420 13.488 1.00 1.00 H new ATOM 0 HG3 LYS A 33 8.352 6.864 14.542 1.00 1.00 H new ATOM 0 HD2 LYS A 33 7.991 5.407 12.135 1.00 1.00 H new ATOM 0 HD3 LYS A 33 9.725 5.430 12.387 1.00 1.00 H new ATOM 0 HE2 LYS A 33 9.503 4.463 14.611 1.00 1.00 H new ATOM 0 HE3 LYS A 33 7.765 4.683 14.602 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 8.362 2.409 14.094 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 7.604 3.125 12.754 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 9.288 2.912 12.763 1.00 1.00 H new ATOM 480 N ASP A 34 4.608 6.848 14.700 1.00 1.00 N ATOM 481 CA ASP A 34 3.820 5.699 15.113 1.00 1.00 C ATOM 482 C ASP A 34 2.400 5.836 14.559 1.00 1.00 C ATOM 483 O ASP A 34 1.816 4.858 14.092 1.00 1.00 O ATOM 484 CB ASP A 34 3.726 5.614 16.638 1.00 1.00 C ATOM 485 CG ASP A 34 2.998 4.379 17.172 1.00 1.00 C ATOM 486 OD1 ASP A 34 3.090 3.285 16.597 1.00 1.00 O ATOM 487 OD2 ASP A 34 2.305 4.576 18.242 1.00 1.00 O ATOM 0 H ASP A 34 4.297 7.739 15.087 1.00 1.00 H new ATOM 0 HA ASP A 34 4.307 4.801 14.732 1.00 1.00 H new ATOM 0 HB2 ASP A 34 4.735 5.630 17.051 1.00 1.00 H new ATOM 0 HB3 ASP A 34 3.217 6.505 17.006 1.00 1.00 H new ATOM 493 N ALA A 35 1.886 7.054 14.629 1.00 1.00 N ATOM 494 CA ALA A 35 0.546 7.331 14.140 1.00 1.00 C ATOM 495 C ALA A 35 0.499 7.088 12.630 1.00 1.00 C ATOM 496 O ALA A 35 -0.580 7.026 12.041 1.00 1.00 O ATOM 497 CB ALA A 35 0.150 8.761 14.513 1.00 1.00 C ATOM 0 H ALA A 35 2.373 7.862 15.017 1.00 1.00 H new ATOM 0 HA ALA A 35 -0.178 6.662 14.605 1.00 1.00 H new ATOM 0 HB1 ALA A 35 -0.855 8.968 14.146 1.00 1.00 H new ATOM 0 HB2 ALA A 35 0.170 8.873 15.597 1.00 1.00 H new ATOM 0 HB3 ALA A 35 0.852 9.462 14.062 1.00 1.00 H new ATOM 503 N PHE A 36 1.680 6.956 12.046 1.00 1.00 N ATOM 504 CA PHE A 36 1.787 6.721 10.616 1.00 1.00 C ATOM 505 C PHE A 36 1.240 5.342 10.244 1.00 1.00 C ATOM 506 O PHE A 36 1.556 4.348 10.897 1.00 1.00 O ATOM 507 CB PHE A 36 3.275 6.778 10.264 1.00 1.00 C ATOM 508 CG PHE A 36 3.824 8.198 10.110 1.00 1.00 C ATOM 509 CD1 PHE A 36 3.479 9.161 11.006 1.00 1.00 C ATOM 510 CD2 PHE A 36 4.658 8.497 9.077 1.00 1.00 C ATOM 511 CE1 PHE A 36 3.989 10.479 10.864 1.00 1.00 C ATOM 512 CE2 PHE A 36 5.167 9.814 8.935 1.00 1.00 C ATOM 513 CZ PHE A 36 4.823 10.777 9.831 1.00 1.00 C ATOM 0 H PHE A 36 2.572 7.007 12.537 1.00 1.00 H new ATOM 0 HA PHE A 36 1.211 7.469 10.072 1.00 1.00 H new ATOM 0 HB2 PHE A 36 3.841 6.263 11.040 1.00 1.00 H new ATOM 0 HB3 PHE A 36 3.439 6.233 9.334 1.00 1.00 H new ATOM 0 HD1 PHE A 36 2.817 8.924 11.826 1.00 1.00 H new ATOM 0 HD2 PHE A 36 4.932 7.732 8.366 1.00 1.00 H new ATOM 0 HE1 PHE A 36 3.715 11.244 11.575 1.00 1.00 H new ATOM 0 HE2 PHE A 36 5.828 10.052 8.115 1.00 1.00 H new ATOM 0 HZ PHE A 36 5.212 11.779 9.723 1.00 1.00 H new ATOM 523 N GLU A 37 0.426 5.325 9.199 1.00 1.00 N ATOM 524 CA GLU A 37 -0.169 4.084 8.733 1.00 1.00 C ATOM 525 C GLU A 37 -0.552 4.201 7.256 1.00 1.00 C ATOM 526 O GLU A 37 -0.957 5.269 6.799 1.00 1.00 O ATOM 527 CB GLU A 37 -1.380 3.703 9.586 1.00 1.00 C ATOM 528 CG GLU A 37 -1.379 2.206 9.901 1.00 1.00 C ATOM 529 CD GLU A 37 -0.060 1.782 10.550 1.00 1.00 C ATOM 530 OE1 GLU A 37 0.249 2.220 11.668 1.00 1.00 O ATOM 531 OE2 GLU A 37 0.654 0.967 9.851 1.00 1.00 O ATOM 0 H GLU A 37 0.164 6.151 8.661 1.00 1.00 H new ATOM 0 HA GLU A 37 0.569 3.289 8.834 1.00 1.00 H new ATOM 0 HB2 GLU A 37 -1.369 4.274 10.515 1.00 1.00 H new ATOM 0 HB3 GLU A 37 -2.297 3.967 9.060 1.00 1.00 H new ATOM 0 HG2 GLU A 37 -2.208 1.971 10.568 1.00 1.00 H new ATOM 0 HG3 GLU A 37 -1.536 1.638 8.984 1.00 1.00 H new ATOM 539 N LYS A 38 -0.410 3.088 6.551 1.00 1.00 N ATOM 540 CA LYS A 38 -0.737 3.052 5.136 1.00 1.00 C ATOM 541 C LYS A 38 -2.009 3.866 4.890 1.00 1.00 C ATOM 542 O LYS A 38 -2.953 3.801 5.675 1.00 1.00 O ATOM 543 CB LYS A 38 -0.827 1.607 4.643 1.00 1.00 C ATOM 544 CG LYS A 38 -1.196 1.555 3.160 1.00 1.00 C ATOM 545 CD LYS A 38 -2.678 1.223 2.974 1.00 1.00 C ATOM 546 CE LYS A 38 -2.981 0.860 1.518 1.00 1.00 C ATOM 547 NZ LYS A 38 -3.820 -0.357 1.451 1.00 1.00 N ATOM 0 H LYS A 38 -0.073 2.205 6.934 1.00 1.00 H new ATOM 0 HA LYS A 38 0.057 3.515 4.550 1.00 1.00 H new ATOM 0 HB2 LYS A 38 0.127 1.105 4.802 1.00 1.00 H new ATOM 0 HB3 LYS A 38 -1.572 1.066 5.226 1.00 1.00 H new ATOM 0 HG2 LYS A 38 -0.973 2.514 2.693 1.00 1.00 H new ATOM 0 HG3 LYS A 38 -0.586 0.805 2.656 1.00 1.00 H new ATOM 0 HD2 LYS A 38 -2.953 0.392 3.624 1.00 1.00 H new ATOM 0 HD3 LYS A 38 -3.286 2.077 3.274 1.00 1.00 H new ATOM 0 HE2 LYS A 38 -3.493 1.689 1.029 1.00 1.00 H new ATOM 0 HE3 LYS A 38 -2.049 0.697 0.976 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 -4.016 -0.589 0.456 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 -3.318 -1.150 1.899 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 -4.717 -0.188 1.950 1.00 1.00 H new ATOM 560 N GLN A 39 -1.991 4.615 3.797 1.00 1.00 N ATOM 561 CA GLN A 39 -3.132 5.441 3.437 1.00 1.00 C ATOM 562 C GLN A 39 -2.953 6.007 2.027 1.00 1.00 C ATOM 563 O GLN A 39 -2.781 5.255 1.069 1.00 1.00 O ATOM 564 CB GLN A 39 -3.339 6.564 4.456 1.00 1.00 C ATOM 565 CG GLN A 39 -4.826 6.769 4.750 1.00 1.00 C ATOM 566 CD GLN A 39 -5.531 7.438 3.567 1.00 1.00 C ATOM 567 OE1 GLN A 39 -6.047 6.789 2.671 1.00 1.00 O ATOM 568 NE2 GLN A 39 -5.522 8.767 3.612 1.00 1.00 N ATOM 0 H GLN A 39 -1.205 4.667 3.149 1.00 1.00 H new ATOM 0 HA GLN A 39 -4.025 4.817 3.447 1.00 1.00 H new ATOM 0 HB2 GLN A 39 -2.812 6.324 5.379 1.00 1.00 H new ATOM 0 HB3 GLN A 39 -2.909 7.490 4.075 1.00 1.00 H new ATOM 0 HG2 GLN A 39 -5.295 5.808 4.961 1.00 1.00 H new ATOM 0 HG3 GLN A 39 -4.943 7.384 5.643 1.00 1.00 H new ATOM 0 HE21 GLN A 39 -5.072 9.248 4.391 1.00 1.00 H new ATOM 0 HE22 GLN A 39 -5.965 9.306 2.867 1.00 1.00 H new