USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=10 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 88:sc= -0.386 USER MOD Set 1.2: A 9 CYS SG : rot -88:sc= 0.974 USER MOD Set 1.3: A 26 CYS SG : rot -150:sc= -3.52 USER MOD Set 1.4: A 29 CYS SG : rot 160:sc= -0.555 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -143:sc= 0.315 USER MOD Single : A 11 TYR OH : rot 180:sc= -0.0565 USER MOD Single : A 13 TYR OH : rot -178:sc= -0.208! 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+ 172:sc= -0.106 (180deg=-0.229) USER MOD Single : A 39 GLN : amide:sc= -0.236 X(o=-0.24,f=-0.066) USER MOD ----------------------------------------------------------------- ATOM 18 N ASP A 2 3.658 1.754 -1.082 1.00 1.00 N ATOM 19 CA ASP A 2 4.363 1.947 0.174 1.00 1.00 C ATOM 20 C ASP A 2 4.460 3.444 0.475 1.00 1.00 C ATOM 21 O ASP A 2 5.350 4.126 -0.030 1.00 1.00 O ATOM 22 CB ASP A 2 5.785 1.386 0.099 1.00 1.00 C ATOM 23 CG ASP A 2 6.003 0.072 0.851 1.00 1.00 C ATOM 24 OD1 ASP A 2 5.227 -0.285 1.749 1.00 1.00 O ATOM 25 OD2 ASP A 2 7.035 -0.606 0.477 1.00 1.00 O ATOM 0 HA ASP A 2 3.810 1.425 0.955 1.00 1.00 H new ATOM 0 HB2 ASP A 2 6.045 1.235 -0.949 1.00 1.00 H new ATOM 0 HB3 ASP A 2 6.475 2.132 0.494 1.00 1.00 H new ATOM 31 N ILE A 3 3.531 3.910 1.297 1.00 1.00 N ATOM 32 CA ILE A 3 3.501 5.314 1.672 1.00 1.00 C ATOM 33 C ILE A 3 3.129 5.434 3.151 1.00 1.00 C ATOM 34 O ILE A 3 2.363 4.644 3.698 1.00 1.00 O ATOM 35 CB ILE A 3 2.574 6.097 0.739 1.00 1.00 C ATOM 36 CG1 ILE A 3 3.284 6.446 -0.571 1.00 1.00 C ATOM 37 CG2 ILE A 3 2.016 7.338 1.437 1.00 1.00 C ATOM 38 CD1 ILE A 3 2.425 6.061 -1.778 1.00 1.00 C ATOM 0 H ILE A 3 2.794 3.341 1.714 1.00 1.00 H new ATOM 0 HA ILE A 3 4.488 5.762 1.554 1.00 1.00 H new ATOM 0 HB ILE A 3 1.725 5.461 0.486 1.00 1.00 H new ATOM 0 HG12 ILE A 3 3.499 7.514 -0.599 1.00 1.00 H new ATOM 0 HG13 ILE A 3 4.241 5.926 -0.620 1.00 1.00 H new ATOM 0 HG21 ILE A 3 1.361 7.877 0.753 1.00 1.00 H new ATOM 0 HG22 ILE A 3 1.451 7.036 2.319 1.00 1.00 H new ATOM 0 HG23 ILE A 3 2.838 7.987 1.738 1.00 1.00 H new ATOM 0 HD11 ILE A 3 2.952 6.319 -2.697 1.00 1.00 H new ATOM 0 HD12 ILE A 3 2.232 4.988 -1.760 1.00 1.00 H new ATOM 0 HD13 ILE A 3 1.479 6.601 -1.738 1.00 1.00 H new ATOM 50 N TYR A 4 3.698 6.456 3.794 1.00 1.00 N ATOM 51 CA TYR A 4 3.449 6.707 5.199 1.00 1.00 C ATOM 52 C TYR A 4 2.851 8.095 5.379 1.00 1.00 C ATOM 53 O TYR A 4 3.587 9.020 5.717 1.00 1.00 O ATOM 54 CB TYR A 4 4.756 6.576 5.977 1.00 1.00 C ATOM 55 CG TYR A 4 5.239 5.151 6.108 1.00 1.00 C ATOM 56 CD1 TYR A 4 4.796 4.358 7.174 1.00 1.00 C ATOM 57 CD2 TYR A 4 6.129 4.625 5.166 1.00 1.00 C ATOM 58 CE1 TYR A 4 5.243 3.037 7.296 1.00 1.00 C ATOM 59 CE2 TYR A 4 6.577 3.303 5.289 1.00 1.00 C ATOM 60 CZ TYR A 4 6.133 2.509 6.353 1.00 1.00 C ATOM 61 OH TYR A 4 6.569 1.222 6.473 1.00 1.00 O ATOM 0 H TYR A 4 4.335 7.120 3.355 1.00 1.00 H new ATOM 0 HA TYR A 4 2.737 5.976 5.582 1.00 1.00 H new ATOM 0 HB2 TYR A 4 5.525 7.168 5.481 1.00 1.00 H new ATOM 0 HB3 TYR A 4 4.621 6.998 6.973 1.00 1.00 H new ATOM 0 HD1 TYR A 4 4.110 4.765 7.902 1.00 1.00 H new ATOM 0 HD2 TYR A 4 6.471 5.237 4.345 1.00 1.00 H new ATOM 0 HE1 TYR A 4 4.901 2.425 8.118 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.265 2.896 4.563 1.00 1.00 H new ATOM 0 HH TYR A 4 7.180 1.014 5.736 1.00 1.00 H new ATOM 71 N VAL A 5 1.550 8.214 5.155 1.00 1.00 N ATOM 72 CA VAL A 5 0.881 9.495 5.297 1.00 1.00 C ATOM 73 C VAL A 5 0.440 9.676 6.752 1.00 1.00 C ATOM 74 O VAL A 5 -0.407 8.933 7.244 1.00 1.00 O ATOM 75 CB VAL A 5 -0.279 9.594 4.305 1.00 1.00 C ATOM 76 CG1 VAL A 5 -1.147 10.820 4.595 1.00 1.00 C ATOM 77 CG2 VAL A 5 0.234 9.613 2.863 1.00 1.00 C ATOM 0 H VAL A 5 0.942 7.444 4.876 1.00 1.00 H new ATOM 0 HA VAL A 5 1.564 10.310 5.059 1.00 1.00 H new ATOM 0 HB VAL A 5 -0.902 8.708 4.428 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -1.964 10.866 3.875 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -1.555 10.747 5.603 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -0.541 11.722 4.514 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -0.610 9.684 2.177 1.00 1.00 H new ATOM 0 HG22 VAL A 5 0.890 10.472 2.721 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.789 8.696 2.662 1.00 1.00 H new ATOM 87 N CYS A 6 1.035 10.668 7.398 1.00 1.00 N ATOM 88 CA CYS A 6 0.715 10.955 8.786 1.00 1.00 C ATOM 89 C CYS A 6 -0.808 10.993 8.929 1.00 1.00 C ATOM 90 O CYS A 6 -1.517 11.313 7.976 1.00 1.00 O ATOM 91 CB CYS A 6 1.365 12.258 9.258 1.00 1.00 C ATOM 92 SG CYS A 6 1.270 12.552 11.062 1.00 1.00 S ATOM 0 H CYS A 6 1.737 11.283 6.986 1.00 1.00 H new ATOM 0 HA CYS A 6 1.120 10.171 9.426 1.00 1.00 H new ATOM 0 HB2 CYS A 6 2.413 12.254 8.959 1.00 1.00 H new ATOM 0 HB3 CYS A 6 0.890 13.092 8.742 1.00 1.00 H new ATOM 0 HG CYS A 6 2.295 12.006 11.645 1.00 1.00 H new ATOM 97 N THR A 7 -1.266 10.661 10.127 1.00 1.00 N ATOM 98 CA THR A 7 -2.692 10.652 10.408 1.00 1.00 C ATOM 99 C THR A 7 -3.055 11.794 11.359 1.00 1.00 C ATOM 100 O THR A 7 -4.127 11.789 11.961 1.00 1.00 O ATOM 101 CB THR A 7 -3.059 9.270 10.950 1.00 1.00 C ATOM 102 OG1 THR A 7 -2.097 9.033 11.975 1.00 1.00 O ATOM 103 CG2 THR A 7 -2.803 8.156 9.934 1.00 1.00 C ATOM 0 H THR A 7 -0.675 10.396 10.915 1.00 1.00 H new ATOM 0 HA THR A 7 -3.274 10.827 9.503 1.00 1.00 H new ATOM 0 HB THR A 7 -4.109 9.261 11.241 1.00 1.00 H new ATOM 0 HG1 THR A 7 -1.845 8.086 11.975 1.00 1.00 H new ATOM 0 HG21 THR A 7 -3.080 7.196 10.369 1.00 1.00 H new ATOM 0 HG22 THR A 7 -3.400 8.335 9.040 1.00 1.00 H new ATOM 0 HG23 THR A 7 -1.746 8.142 9.668 1.00 1.00 H new ATOM 111 N VAL A 8 -2.141 12.747 11.465 1.00 1.00 N ATOM 112 CA VAL A 8 -2.351 13.894 12.333 1.00 1.00 C ATOM 113 C VAL A 8 -2.494 15.154 11.480 1.00 1.00 C ATOM 114 O VAL A 8 -3.470 15.891 11.612 1.00 1.00 O ATOM 115 CB VAL A 8 -1.218 13.990 13.358 1.00 1.00 C ATOM 116 CG1 VAL A 8 -1.134 15.397 13.952 1.00 1.00 C ATOM 117 CG2 VAL A 8 -1.381 12.939 14.457 1.00 1.00 C ATOM 0 H VAL A 8 -1.253 12.749 10.964 1.00 1.00 H new ATOM 0 HA VAL A 8 -3.275 13.779 12.900 1.00 1.00 H new ATOM 0 HB VAL A 8 -0.280 13.789 12.840 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -0.321 15.438 14.677 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -0.947 16.117 13.156 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -2.074 15.640 14.447 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -0.563 13.030 15.171 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -2.330 13.094 14.970 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -1.367 11.943 14.013 1.00 1.00 H new ATOM 127 N CYS A 9 -1.507 15.366 10.622 1.00 1.00 N ATOM 128 CA CYS A 9 -1.510 16.525 9.747 1.00 1.00 C ATOM 129 C CYS A 9 -1.779 16.048 8.318 1.00 1.00 C ATOM 130 O CYS A 9 -2.199 16.831 7.467 1.00 1.00 O ATOM 131 CB CYS A 9 -0.203 17.314 9.848 1.00 1.00 C ATOM 132 SG CYS A 9 1.300 16.289 10.042 1.00 1.00 S ATOM 0 H CYS A 9 -0.699 14.753 10.514 1.00 1.00 H new ATOM 0 HA CYS A 9 -2.298 17.213 10.054 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -0.095 17.926 8.953 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -0.272 17.997 10.695 1.00 1.00 H new ATOM 0 HG CYS A 9 1.508 16.058 11.304 1.00 1.00 H new ATOM 137 N GLY A 10 -1.526 14.766 8.099 1.00 1.00 N ATOM 138 CA GLY A 10 -1.736 14.175 6.788 1.00 1.00 C ATOM 139 C GLY A 10 -0.452 14.215 5.957 1.00 1.00 C ATOM 140 O GLY A 10 -0.441 13.942 4.759 1.00 1.00 O ATOM 0 H GLY A 10 -1.178 14.120 8.807 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -2.069 13.143 6.899 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -2.528 14.711 6.266 1.00 1.00 H new ATOM 144 N TYR A 11 0.645 14.567 6.631 1.00 1.00 N ATOM 145 CA TYR A 11 1.940 14.654 5.987 1.00 1.00 C ATOM 146 C TYR A 11 2.108 13.503 5.006 1.00 1.00 C ATOM 147 O TYR A 11 1.434 12.486 5.162 1.00 1.00 O ATOM 148 CB TYR A 11 3.037 14.623 7.048 1.00 1.00 C ATOM 149 CG TYR A 11 4.424 14.840 6.489 1.00 1.00 C ATOM 150 CD1 TYR A 11 4.637 15.812 5.505 1.00 1.00 C ATOM 151 CD2 TYR A 11 5.494 14.066 6.954 1.00 1.00 C ATOM 152 CE1 TYR A 11 5.923 16.012 4.986 1.00 1.00 C ATOM 153 CE2 TYR A 11 6.778 14.266 6.436 1.00 1.00 C ATOM 154 CZ TYR A 11 6.993 15.238 5.451 1.00 1.00 C ATOM 155 OH TYR A 11 8.245 15.432 4.946 1.00 1.00 O ATOM 0 H TYR A 11 0.653 14.795 7.625 1.00 1.00 H new ATOM 0 HA TYR A 11 2.012 15.590 5.433 1.00 1.00 H new ATOM 0 HB2 TYR A 11 2.831 15.390 7.795 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.007 13.662 7.562 1.00 1.00 H new ATOM 0 HD1 TYR A 11 3.811 16.408 5.146 1.00 1.00 H new ATOM 0 HD2 TYR A 11 5.328 13.315 7.712 1.00 1.00 H new ATOM 0 HE1 TYR A 11 6.089 16.763 4.228 1.00 1.00 H new ATOM 0 HE2 TYR A 11 7.604 13.670 6.796 1.00 1.00 H new ATOM 0 HH TYR A 11 8.871 14.814 5.377 1.00 1.00 H new ATOM 165 N GLU A 12 2.987 13.678 4.029 1.00 1.00 N ATOM 166 CA GLU A 12 3.222 12.641 3.040 1.00 1.00 C ATOM 167 C GLU A 12 4.706 12.271 3.002 1.00 1.00 C ATOM 168 O GLU A 12 5.586 13.114 2.847 1.00 1.00 O ATOM 169 CB GLU A 12 2.731 13.079 1.658 1.00 1.00 C ATOM 170 CG GLU A 12 1.300 12.602 1.408 1.00 1.00 C ATOM 171 CD GLU A 12 1.029 12.443 -0.089 1.00 1.00 C ATOM 172 OE1 GLU A 12 1.975 12.319 -0.881 1.00 1.00 O ATOM 173 OE2 GLU A 12 -0.218 12.449 -0.421 1.00 1.00 O ATOM 0 H GLU A 12 3.544 14.523 3.902 1.00 1.00 H new ATOM 0 HA GLU A 12 2.654 11.757 3.328 1.00 1.00 H new ATOM 0 HB2 GLU A 12 2.775 14.165 1.580 1.00 1.00 H new ATOM 0 HB3 GLU A 12 3.391 12.677 0.889 1.00 1.00 H new ATOM 0 HG2 GLU A 12 1.136 11.650 1.914 1.00 1.00 H new ATOM 0 HG3 GLU A 12 0.595 13.315 1.835 1.00 1.00 H new ATOM 181 N TYR A 13 4.967 10.970 3.150 1.00 1.00 N ATOM 182 CA TYR A 13 6.322 10.458 3.139 1.00 1.00 C ATOM 183 C TYR A 13 6.576 9.696 1.846 1.00 1.00 C ATOM 184 O TYR A 13 5.620 9.204 1.248 1.00 1.00 O ATOM 185 CB TYR A 13 6.531 9.553 4.350 1.00 1.00 C ATOM 186 CG TYR A 13 7.975 9.168 4.572 1.00 1.00 C ATOM 187 CD1 TYR A 13 8.934 10.158 4.820 1.00 1.00 C ATOM 188 CD2 TYR A 13 8.355 7.820 4.529 1.00 1.00 C ATOM 189 CE1 TYR A 13 10.272 9.800 5.025 1.00 1.00 C ATOM 190 CE2 TYR A 13 9.693 7.464 4.734 1.00 1.00 C ATOM 191 CZ TYR A 13 10.651 8.453 4.982 1.00 1.00 C ATOM 192 OH TYR A 13 11.955 8.106 5.182 1.00 1.00 O ATOM 0 H TYR A 13 4.249 10.257 3.279 1.00 1.00 H new ATOM 0 HA TYR A 13 7.029 11.286 3.193 1.00 1.00 H new ATOM 0 HB2 TYR A 13 6.157 10.058 5.240 1.00 1.00 H new ATOM 0 HB3 TYR A 13 5.937 8.648 4.224 1.00 1.00 H new ATOM 0 HD1 TYR A 13 8.642 11.197 4.853 1.00 1.00 H new ATOM 0 HD2 TYR A 13 7.616 7.056 4.338 1.00 1.00 H new ATOM 0 HE1 TYR A 13 11.012 10.563 5.216 1.00 1.00 H new ATOM 0 HE2 TYR A 13 9.986 6.425 4.701 1.00 1.00 H new ATOM 0 HH TYR A 13 12.053 7.135 5.088 1.00 1.00 H new ATOM 202 N ASP A 14 7.835 9.612 1.444 1.00 1.00 N ATOM 203 CA ASP A 14 8.186 8.905 0.223 1.00 1.00 C ATOM 204 C ASP A 14 9.383 7.993 0.493 1.00 1.00 C ATOM 205 O ASP A 14 10.538 8.344 0.258 1.00 1.00 O ATOM 206 CB ASP A 14 8.578 9.885 -0.885 1.00 1.00 C ATOM 207 CG ASP A 14 8.390 9.358 -2.309 1.00 1.00 C ATOM 208 OD1 ASP A 14 7.258 9.237 -2.801 1.00 1.00 O ATOM 209 OD2 ASP A 14 9.481 9.062 -2.930 1.00 1.00 O ATOM 0 H ASP A 14 8.625 10.022 1.942 1.00 1.00 H new ATOM 0 HA ASP A 14 7.318 8.328 -0.095 1.00 1.00 H new ATOM 0 HB2 ASP A 14 7.989 10.795 -0.770 1.00 1.00 H new ATOM 0 HB3 ASP A 14 9.624 10.162 -0.751 1.00 1.00 H new ATOM 215 N PRO A 15 9.077 6.795 0.998 1.00 1.00 N ATOM 216 CA PRO A 15 10.051 5.776 1.327 1.00 1.00 C ATOM 217 C PRO A 15 11.198 5.823 0.328 1.00 1.00 C ATOM 218 O PRO A 15 11.015 5.384 -0.807 1.00 1.00 O ATOM 219 CB PRO A 15 9.287 4.457 1.222 1.00 1.00 C ATOM 220 CG PRO A 15 7.886 4.904 1.753 1.00 1.00 C ATOM 221 CD PRO A 15 7.731 6.350 1.286 1.00 1.00 C ATOM 0 HA PRO A 15 10.487 5.910 2.317 1.00 1.00 H new ATOM 0 HB2 PRO A 15 9.244 4.082 0.199 1.00 1.00 H new ATOM 0 HB3 PRO A 15 9.731 3.670 1.832 1.00 1.00 H new ATOM 0 HG2 PRO A 15 7.092 4.273 1.353 1.00 1.00 H new ATOM 0 HG3 PRO A 15 7.834 4.832 2.839 1.00 1.00 H new ATOM 0 HD2 PRO A 15 7.096 6.414 0.402 1.00 1.00 H new ATOM 0 HD3 PRO A 15 7.268 6.966 2.056 1.00 1.00 H new ATOM 229 N ALA A 16 12.337 6.348 0.756 1.00 1.00 N ATOM 230 CA ALA A 16 13.492 6.441 -0.120 1.00 1.00 C ATOM 231 C ALA A 16 14.712 6.873 0.697 1.00 1.00 C ATOM 232 O ALA A 16 15.575 7.594 0.197 1.00 1.00 O ATOM 233 CB ALA A 16 13.188 7.407 -1.267 1.00 1.00 C ATOM 0 H ALA A 16 12.484 6.713 1.697 1.00 1.00 H new ATOM 0 HA ALA A 16 13.717 5.470 -0.562 1.00 1.00 H new ATOM 0 HB1 ALA A 16 14.055 7.476 -1.924 1.00 1.00 H new ATOM 0 HB2 ALA A 16 12.332 7.041 -1.834 1.00 1.00 H new ATOM 0 HB3 ALA A 16 12.960 8.393 -0.862 1.00 1.00 H new ATOM 239 N PHE A 17 14.744 6.415 1.940 1.00 1.00 N ATOM 240 CA PHE A 17 15.843 6.745 2.831 1.00 1.00 C ATOM 241 C PHE A 17 16.773 5.545 3.022 1.00 1.00 C ATOM 242 O PHE A 17 16.524 4.470 2.480 1.00 1.00 O ATOM 243 CB PHE A 17 15.228 7.119 4.181 1.00 1.00 C ATOM 244 CG PHE A 17 14.346 6.026 4.787 1.00 1.00 C ATOM 245 CD1 PHE A 17 13.042 5.920 4.412 1.00 1.00 C ATOM 246 CD2 PHE A 17 14.864 5.162 5.699 1.00 1.00 C ATOM 247 CE1 PHE A 17 12.223 4.905 4.975 1.00 1.00 C ATOM 248 CE2 PHE A 17 14.045 4.147 6.262 1.00 1.00 C ATOM 249 CZ PHE A 17 12.741 4.040 5.887 1.00 1.00 C ATOM 0 H PHE A 17 14.026 5.818 2.351 1.00 1.00 H new ATOM 0 HA PHE A 17 16.430 7.562 2.411 1.00 1.00 H new ATOM 0 HB2 PHE A 17 16.030 7.354 4.881 1.00 1.00 H new ATOM 0 HB3 PHE A 17 14.634 8.025 4.060 1.00 1.00 H new ATOM 0 HD1 PHE A 17 12.630 6.607 3.687 1.00 1.00 H new ATOM 0 HD2 PHE A 17 15.899 5.247 5.996 1.00 1.00 H new ATOM 0 HE1 PHE A 17 11.188 4.820 4.678 1.00 1.00 H new ATOM 0 HE2 PHE A 17 14.457 3.461 6.987 1.00 1.00 H new ATOM 0 HZ PHE A 17 12.118 3.268 6.314 1.00 1.00 H new ATOM 259 N GLU A 18 17.825 5.769 3.796 1.00 1.00 N ATOM 260 CA GLU A 18 18.793 4.720 4.066 1.00 1.00 C ATOM 261 C GLU A 18 19.038 4.599 5.571 1.00 1.00 C ATOM 262 O GLU A 18 19.507 5.543 6.205 1.00 1.00 O ATOM 263 CB GLU A 18 20.102 4.976 3.316 1.00 1.00 C ATOM 264 CG GLU A 18 20.956 3.708 3.256 1.00 1.00 C ATOM 265 CD GLU A 18 21.609 3.550 1.881 1.00 1.00 C ATOM 266 OE1 GLU A 18 21.432 2.513 1.225 1.00 1.00 O ATOM 267 OE2 GLU A 18 22.322 4.554 1.498 1.00 1.00 O ATOM 0 H GLU A 18 18.028 6.662 4.245 1.00 1.00 H new ATOM 0 HA GLU A 18 18.386 3.775 3.707 1.00 1.00 H new ATOM 0 HB2 GLU A 18 19.885 5.321 2.305 1.00 1.00 H new ATOM 0 HB3 GLU A 18 20.659 5.771 3.811 1.00 1.00 H new ATOM 0 HG2 GLU A 18 21.727 3.748 4.026 1.00 1.00 H new ATOM 0 HG3 GLU A 18 20.336 2.837 3.470 1.00 1.00 H new ATOM 275 N ASP A 19 18.712 3.428 6.099 1.00 1.00 N ATOM 276 CA ASP A 19 18.891 3.171 7.517 1.00 1.00 C ATOM 277 C ASP A 19 18.349 4.357 8.319 1.00 1.00 C ATOM 278 O ASP A 19 19.090 5.285 8.639 1.00 1.00 O ATOM 279 CB ASP A 19 20.371 3.004 7.864 1.00 1.00 C ATOM 280 CG ASP A 19 20.784 1.589 8.274 1.00 1.00 C ATOM 281 OD1 ASP A 19 20.056 0.896 9.001 1.00 1.00 O ATOM 282 OD2 ASP A 19 21.921 1.196 7.808 1.00 1.00 O ATOM 0 H ASP A 19 18.325 2.647 5.570 1.00 1.00 H new ATOM 0 HA ASP A 19 18.357 2.253 7.763 1.00 1.00 H new ATOM 0 HB2 ASP A 19 20.967 3.305 7.002 1.00 1.00 H new ATOM 0 HB3 ASP A 19 20.618 3.688 8.676 1.00 1.00 H new ATOM 288 N LEU A 20 17.061 4.287 8.620 1.00 1.00 N ATOM 289 CA LEU A 20 16.411 5.343 9.377 1.00 1.00 C ATOM 290 C LEU A 20 16.494 5.019 10.870 1.00 1.00 C ATOM 291 O LEU A 20 16.446 3.865 11.291 1.00 1.00 O ATOM 292 CB LEU A 20 14.983 5.563 8.874 1.00 1.00 C ATOM 293 CG LEU A 20 14.046 6.314 9.822 1.00 1.00 C ATOM 294 CD1 LEU A 20 13.807 7.745 9.336 1.00 1.00 C ATOM 295 CD2 LEU A 20 12.735 5.549 10.018 1.00 1.00 C ATOM 0 H LEU A 20 16.450 3.515 8.353 1.00 1.00 H new ATOM 0 HA LEU A 20 16.926 6.292 9.227 1.00 1.00 H new ATOM 0 HB2 LEU A 20 15.031 6.111 7.933 1.00 1.00 H new ATOM 0 HB3 LEU A 20 14.542 4.590 8.655 1.00 1.00 H new ATOM 0 HG LEU A 20 14.528 6.381 10.797 1.00 1.00 H new ATOM 0 HD11 LEU A 20 13.138 8.257 10.027 1.00 1.00 H new ATOM 0 HD12 LEU A 20 14.757 8.277 9.290 1.00 1.00 H new ATOM 0 HD13 LEU A 20 13.356 7.722 8.344 1.00 1.00 H new ATOM 0 HD21 LEU A 20 12.087 6.105 10.696 1.00 1.00 H new ATOM 0 HD22 LEU A 20 12.236 5.429 9.056 1.00 1.00 H new ATOM 0 HD23 LEU A 20 12.946 4.567 10.441 1.00 1.00 H new ATOM 307 N PRO A 21 16.620 6.079 11.671 1.00 1.00 N ATOM 308 CA PRO A 21 16.715 6.005 13.114 1.00 1.00 C ATOM 309 C PRO A 21 15.461 5.351 13.674 1.00 1.00 C ATOM 310 O PRO A 21 14.514 5.136 12.918 1.00 1.00 O ATOM 311 CB PRO A 21 16.828 7.456 13.574 1.00 1.00 C ATOM 312 CG PRO A 21 16.213 8.286 12.399 1.00 1.00 C ATOM 313 CD PRO A 21 16.680 7.449 11.211 1.00 1.00 C ATOM 0 HA PRO A 21 17.563 5.411 13.454 1.00 1.00 H new ATOM 0 HB2 PRO A 21 16.285 7.621 14.504 1.00 1.00 H new ATOM 0 HB3 PRO A 21 17.866 7.735 13.757 1.00 1.00 H new ATOM 0 HG2 PRO A 21 15.127 8.353 12.460 1.00 1.00 H new ATOM 0 HG3 PRO A 21 16.594 9.307 12.365 1.00 1.00 H new ATOM 0 HD2 PRO A 21 16.038 7.602 10.344 1.00 1.00 H new ATOM 0 HD3 PRO A 21 17.692 7.720 10.911 1.00 1.00 H new ATOM 321 N ASP A 22 15.474 5.050 14.965 1.00 1.00 N ATOM 322 CA ASP A 22 14.327 4.421 15.598 1.00 1.00 C ATOM 323 C ASP A 22 13.578 5.460 16.435 1.00 1.00 C ATOM 324 O ASP A 22 13.378 5.270 17.633 1.00 1.00 O ATOM 325 CB ASP A 22 14.764 3.290 16.531 1.00 1.00 C ATOM 326 CG ASP A 22 16.016 3.583 17.360 1.00 1.00 C ATOM 327 OD1 ASP A 22 17.096 3.855 16.814 1.00 1.00 O ATOM 328 OD2 ASP A 22 15.850 3.524 18.638 1.00 1.00 O ATOM 0 H ASP A 22 16.260 5.230 15.589 1.00 1.00 H new ATOM 0 HA ASP A 22 13.690 4.015 14.812 1.00 1.00 H new ATOM 0 HB2 ASP A 22 13.942 3.061 17.210 1.00 1.00 H new ATOM 0 HB3 ASP A 22 14.943 2.396 15.934 1.00 1.00 H new ATOM 334 N ASP A 23 13.185 6.537 15.770 1.00 1.00 N ATOM 335 CA ASP A 23 12.463 7.606 16.437 1.00 1.00 C ATOM 336 C ASP A 23 12.301 8.785 15.474 1.00 1.00 C ATOM 337 O ASP A 23 12.930 9.826 15.650 1.00 1.00 O ATOM 338 CB ASP A 23 13.226 8.103 17.667 1.00 1.00 C ATOM 339 CG ASP A 23 12.805 7.463 18.991 1.00 1.00 C ATOM 340 OD1 ASP A 23 13.577 6.720 19.616 1.00 1.00 O ATOM 341 OD2 ASP A 23 11.613 7.759 19.384 1.00 1.00 O ATOM 0 H ASP A 23 13.353 6.692 14.776 1.00 1.00 H new ATOM 0 HA ASP A 23 11.494 7.215 16.747 1.00 1.00 H new ATOM 0 HB2 ASP A 23 14.290 7.920 17.514 1.00 1.00 H new ATOM 0 HB3 ASP A 23 13.096 9.182 17.745 1.00 1.00 H new ATOM 347 N TRP A 24 11.453 8.580 14.478 1.00 1.00 N ATOM 348 CA TRP A 24 11.200 9.612 13.486 1.00 1.00 C ATOM 349 C TRP A 24 9.960 10.393 13.924 1.00 1.00 C ATOM 350 O TRP A 24 9.005 9.813 14.437 1.00 1.00 O ATOM 351 CB TRP A 24 11.062 9.007 12.088 1.00 1.00 C ATOM 352 CG TRP A 24 11.182 10.028 10.954 1.00 1.00 C ATOM 353 CD1 TRP A 24 12.176 10.897 10.728 1.00 1.00 C ATOM 354 CD2 TRP A 24 10.229 10.250 9.894 1.00 1.00 C ATOM 355 NE1 TRP A 24 11.934 11.661 9.605 1.00 1.00 N ATOM 356 CE2 TRP A 24 10.712 11.255 9.081 1.00 1.00 C ATOM 357 CE3 TRP A 24 8.998 9.624 9.630 1.00 1.00 C ATOM 358 CZ2 TRP A 24 10.030 11.722 7.951 1.00 1.00 C ATOM 359 CZ3 TRP A 24 8.329 10.101 8.497 1.00 1.00 C ATOM 360 CH2 TRP A 24 8.802 11.112 7.669 1.00 1.00 C ATOM 0 H TRP A 24 10.932 7.715 14.336 1.00 1.00 H new ATOM 0 HA TRP A 24 12.042 10.301 13.423 1.00 1.00 H new ATOM 0 HB2 TRP A 24 11.827 8.242 11.957 1.00 1.00 H new ATOM 0 HB3 TRP A 24 10.096 8.508 12.013 1.00 1.00 H new ATOM 0 HD1 TRP A 24 13.056 10.988 11.347 1.00 1.00 H new ATOM 0 HE1 TRP A 24 12.540 12.390 9.228 1.00 1.00 H new ATOM 0 HE3 TRP A 24 8.600 8.837 10.253 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 10.430 12.510 7.330 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 7.379 9.652 8.249 1.00 1.00 H new ATOM 0 HH2 TRP A 24 8.225 11.426 6.812 1.00 1.00 H new ATOM 371 N ALA A 25 10.014 11.699 13.705 1.00 1.00 N ATOM 372 CA ALA A 25 8.907 12.566 14.070 1.00 1.00 C ATOM 373 C ALA A 25 8.504 13.410 12.860 1.00 1.00 C ATOM 374 O ALA A 25 9.362 13.914 12.137 1.00 1.00 O ATOM 375 CB ALA A 25 9.305 13.424 15.272 1.00 1.00 C ATOM 0 H ALA A 25 10.808 12.178 13.279 1.00 1.00 H new ATOM 0 HA ALA A 25 8.039 11.976 14.364 1.00 1.00 H new ATOM 0 HB1 ALA A 25 8.474 14.074 15.546 1.00 1.00 H new ATOM 0 HB2 ALA A 25 9.553 12.778 16.114 1.00 1.00 H new ATOM 0 HB3 ALA A 25 10.172 14.032 15.014 1.00 1.00 H new ATOM 381 N CYS A 26 7.199 13.537 12.675 1.00 1.00 N ATOM 382 CA CYS A 26 6.671 14.310 11.564 1.00 1.00 C ATOM 383 C CYS A 26 7.258 15.722 11.640 1.00 1.00 C ATOM 384 O CYS A 26 7.274 16.366 12.687 1.00 1.00 O ATOM 385 CB CYS A 26 5.141 14.328 11.562 1.00 1.00 C ATOM 386 SG CYS A 26 4.380 14.651 9.928 1.00 1.00 S ATOM 0 H CYS A 26 6.490 13.117 13.277 1.00 1.00 H new ATOM 0 HA CYS A 26 6.964 13.845 10.623 1.00 1.00 H new ATOM 0 HB2 CYS A 26 4.780 13.369 11.932 1.00 1.00 H new ATOM 0 HB3 CYS A 26 4.800 15.089 12.263 1.00 1.00 H new ATOM 0 HG CYS A 26 3.243 15.259 10.092 1.00 1.00 H new ATOM 391 N PRO A 27 7.747 16.193 10.490 1.00 1.00 N ATOM 392 CA PRO A 27 8.345 17.501 10.333 1.00 1.00 C ATOM 393 C PRO A 27 7.267 18.571 10.433 1.00 1.00 C ATOM 394 O PRO A 27 7.597 19.754 10.362 1.00 1.00 O ATOM 395 CB PRO A 27 8.970 17.480 8.940 1.00 1.00 C ATOM 396 CG PRO A 27 8.048 16.508 8.172 1.00 1.00 C ATOM 397 CD PRO A 27 7.744 15.462 9.242 1.00 1.00 C ATOM 0 HA PRO A 27 9.086 17.725 11.101 1.00 1.00 H new ATOM 0 HB2 PRO A 27 8.982 18.471 8.486 1.00 1.00 H new ATOM 0 HB3 PRO A 27 10.001 17.127 8.964 1.00 1.00 H new ATOM 0 HG2 PRO A 27 7.144 16.999 7.811 1.00 1.00 H new ATOM 0 HG3 PRO A 27 8.543 16.074 7.304 1.00 1.00 H new ATOM 0 HD2 PRO A 27 6.780 14.986 9.066 1.00 1.00 H new ATOM 0 HD3 PRO A 27 8.494 14.671 9.246 1.00 1.00 H new ATOM 405 N VAL A 28 6.023 18.147 10.592 1.00 1.00 N ATOM 406 CA VAL A 28 4.920 19.086 10.697 1.00 1.00 C ATOM 407 C VAL A 28 4.391 19.087 12.133 1.00 1.00 C ATOM 408 O VAL A 28 4.884 19.831 12.979 1.00 1.00 O ATOM 409 CB VAL A 28 3.843 18.747 9.663 1.00 1.00 C ATOM 410 CG1 VAL A 28 2.678 19.736 9.741 1.00 1.00 C ATOM 411 CG2 VAL A 28 4.433 18.704 8.251 1.00 1.00 C ATOM 0 H VAL A 28 5.754 17.165 10.651 1.00 1.00 H new ATOM 0 HA VAL A 28 5.258 20.098 10.474 1.00 1.00 H new ATOM 0 HB VAL A 28 3.456 17.755 9.895 1.00 1.00 H new ATOM 0 HG11 VAL A 28 1.927 19.473 8.996 1.00 1.00 H new ATOM 0 HG12 VAL A 28 2.233 19.696 10.735 1.00 1.00 H new ATOM 0 HG13 VAL A 28 3.043 20.745 9.547 1.00 1.00 H new ATOM 0 HG21 VAL A 28 3.647 18.461 7.536 1.00 1.00 H new ATOM 0 HG22 VAL A 28 4.860 19.676 8.005 1.00 1.00 H new ATOM 0 HG23 VAL A 28 5.213 17.944 8.205 1.00 1.00 H new ATOM 421 N CYS A 29 3.393 18.246 12.362 1.00 1.00 N ATOM 422 CA CYS A 29 2.792 18.141 13.681 1.00 1.00 C ATOM 423 C CYS A 29 3.912 17.969 14.707 1.00 1.00 C ATOM 424 O CYS A 29 3.950 18.675 15.714 1.00 1.00 O ATOM 425 CB CYS A 29 1.774 16.999 13.748 1.00 1.00 C ATOM 426 SG CYS A 29 2.417 15.367 13.226 1.00 1.00 S ATOM 0 H CYS A 29 2.986 17.631 11.657 1.00 1.00 H new ATOM 0 HA CYS A 29 2.235 19.051 13.904 1.00 1.00 H new ATOM 0 HB2 CYS A 29 1.406 16.919 14.771 1.00 1.00 H new ATOM 0 HB3 CYS A 29 0.920 17.255 13.121 1.00 1.00 H new ATOM 0 HG CYS A 29 1.657 14.428 13.705 1.00 1.00 H new ATOM 431 N GLY A 30 4.798 17.027 14.418 1.00 1.00 N ATOM 432 CA GLY A 30 5.917 16.753 15.303 1.00 1.00 C ATOM 433 C GLY A 30 5.737 15.410 16.016 1.00 1.00 C ATOM 434 O GLY A 30 6.665 14.911 16.649 1.00 1.00 O ATOM 0 H GLY A 30 4.763 16.443 13.582 1.00 1.00 H new ATOM 0 HA2 GLY A 30 6.844 16.743 14.730 1.00 1.00 H new ATOM 0 HA3 GLY A 30 6.006 17.551 16.040 1.00 1.00 H new ATOM 438 N ALA A 31 4.536 14.865 15.887 1.00 1.00 N ATOM 439 CA ALA A 31 4.222 13.590 16.510 1.00 1.00 C ATOM 440 C ALA A 31 5.271 12.555 16.098 1.00 1.00 C ATOM 441 O ALA A 31 6.016 12.767 15.143 1.00 1.00 O ATOM 442 CB ALA A 31 2.803 13.168 16.125 1.00 1.00 C ATOM 0 H ALA A 31 3.769 15.283 15.360 1.00 1.00 H new ATOM 0 HA ALA A 31 4.252 13.676 17.596 1.00 1.00 H new ATOM 0 HB1 ALA A 31 2.568 12.212 16.593 1.00 1.00 H new ATOM 0 HB2 ALA A 31 2.094 13.922 16.466 1.00 1.00 H new ATOM 0 HB3 ALA A 31 2.734 13.069 15.042 1.00 1.00 H new ATOM 448 N SER A 32 5.294 11.456 16.838 1.00 1.00 N ATOM 449 CA SER A 32 6.238 10.387 16.562 1.00 1.00 C ATOM 450 C SER A 32 5.661 9.439 15.508 1.00 1.00 C ATOM 451 O SER A 32 4.519 9.601 15.082 1.00 1.00 O ATOM 452 CB SER A 32 6.585 9.616 17.837 1.00 1.00 C ATOM 453 OG SER A 32 5.463 8.906 18.354 1.00 1.00 O ATOM 0 H SER A 32 4.673 11.283 17.629 1.00 1.00 H new ATOM 0 HA SER A 32 7.156 10.832 16.178 1.00 1.00 H new ATOM 0 HB2 SER A 32 7.393 8.915 17.628 1.00 1.00 H new ATOM 0 HB3 SER A 32 6.953 10.311 18.592 1.00 1.00 H new ATOM 0 HG SER A 32 5.726 8.426 19.167 1.00 1.00 H new ATOM 459 N LYS A 33 6.477 8.471 15.121 1.00 1.00 N ATOM 460 CA LYS A 33 6.063 7.495 14.125 1.00 1.00 C ATOM 461 C LYS A 33 5.123 6.478 14.775 1.00 1.00 C ATOM 462 O LYS A 33 5.372 5.275 14.720 1.00 1.00 O ATOM 463 CB LYS A 33 7.283 6.864 13.453 1.00 1.00 C ATOM 464 CG LYS A 33 6.859 5.912 12.333 1.00 1.00 C ATOM 465 CD LYS A 33 8.076 5.403 11.556 1.00 1.00 C ATOM 466 CE LYS A 33 8.511 6.414 10.493 1.00 1.00 C ATOM 467 NZ LYS A 33 9.006 5.716 9.286 1.00 1.00 N ATOM 0 H LYS A 33 7.423 8.340 15.478 1.00 1.00 H new ATOM 0 HA LYS A 33 5.504 7.980 13.325 1.00 1.00 H new ATOM 0 HB2 LYS A 33 7.925 7.646 13.047 1.00 1.00 H new ATOM 0 HB3 LYS A 33 7.871 6.322 14.193 1.00 1.00 H new ATOM 0 HG2 LYS A 33 6.314 5.068 12.755 1.00 1.00 H new ATOM 0 HG3 LYS A 33 6.178 6.424 11.654 1.00 1.00 H new ATOM 0 HD2 LYS A 33 8.900 5.217 12.245 1.00 1.00 H new ATOM 0 HD3 LYS A 33 7.837 4.451 11.081 1.00 1.00 H new ATOM 0 HE2 LYS A 33 7.672 7.058 10.230 1.00 1.00 H new ATOM 0 HE3 LYS A 33 9.293 7.059 10.894 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 9.297 6.417 8.575 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 9.820 5.120 9.539 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 8.249 5.120 8.895 1.00 1.00 H new ATOM 480 N ASP A 34 4.062 6.998 15.376 1.00 1.00 N ATOM 481 CA ASP A 34 3.085 6.150 16.035 1.00 1.00 C ATOM 482 C ASP A 34 1.742 6.268 15.310 1.00 1.00 C ATOM 483 O ASP A 34 1.124 5.259 14.974 1.00 1.00 O ATOM 484 CB ASP A 34 2.876 6.578 17.489 1.00 1.00 C ATOM 485 CG ASP A 34 1.927 5.688 18.295 1.00 1.00 C ATOM 486 OD1 ASP A 34 2.158 4.479 18.443 1.00 1.00 O ATOM 487 OD2 ASP A 34 0.901 6.293 18.789 1.00 1.00 O ATOM 0 H ASP A 34 3.858 7.997 15.420 1.00 1.00 H new ATOM 0 HA ASP A 34 3.456 5.125 16.010 1.00 1.00 H new ATOM 0 HB2 ASP A 34 3.844 6.597 17.989 1.00 1.00 H new ATOM 0 HB3 ASP A 34 2.491 7.598 17.500 1.00 1.00 H new ATOM 493 N ALA A 35 1.331 7.508 15.091 1.00 1.00 N ATOM 494 CA ALA A 35 0.073 7.771 14.413 1.00 1.00 C ATOM 495 C ALA A 35 0.198 7.367 12.942 1.00 1.00 C ATOM 496 O ALA A 35 -0.800 7.063 12.292 1.00 1.00 O ATOM 497 CB ALA A 35 -0.300 9.245 14.582 1.00 1.00 C ATOM 0 H ALA A 35 1.847 8.342 15.371 1.00 1.00 H new ATOM 0 HA ALA A 35 -0.730 7.179 14.851 1.00 1.00 H new ATOM 0 HB1 ALA A 35 -1.244 9.442 14.073 1.00 1.00 H new ATOM 0 HB2 ALA A 35 -0.404 9.475 15.642 1.00 1.00 H new ATOM 0 HB3 ALA A 35 0.482 9.870 14.151 1.00 1.00 H new ATOM 503 N PHE A 36 1.433 7.378 12.462 1.00 1.00 N ATOM 504 CA PHE A 36 1.701 7.016 11.080 1.00 1.00 C ATOM 505 C PHE A 36 1.256 5.581 10.792 1.00 1.00 C ATOM 506 O PHE A 36 1.551 4.669 11.564 1.00 1.00 O ATOM 507 CB PHE A 36 3.214 7.119 10.877 1.00 1.00 C ATOM 508 CG PHE A 36 3.711 8.542 10.610 1.00 1.00 C ATOM 509 CD1 PHE A 36 3.916 9.395 11.649 1.00 1.00 C ATOM 510 CD2 PHE A 36 3.947 8.952 9.336 1.00 1.00 C ATOM 511 CE1 PHE A 36 4.377 10.716 11.402 1.00 1.00 C ATOM 512 CE2 PHE A 36 4.408 10.272 9.090 1.00 1.00 C ATOM 513 CZ PHE A 36 4.614 11.126 10.128 1.00 1.00 C ATOM 0 H PHE A 36 2.259 7.632 13.005 1.00 1.00 H new ATOM 0 HA PHE A 36 1.154 7.678 10.409 1.00 1.00 H new ATOM 0 HB2 PHE A 36 3.716 6.730 11.763 1.00 1.00 H new ATOM 0 HB3 PHE A 36 3.502 6.482 10.041 1.00 1.00 H new ATOM 0 HD1 PHE A 36 3.729 9.069 12.661 1.00 1.00 H new ATOM 0 HD2 PHE A 36 3.784 8.274 8.511 1.00 1.00 H new ATOM 0 HE1 PHE A 36 4.539 11.394 12.227 1.00 1.00 H new ATOM 0 HE2 PHE A 36 4.595 10.598 8.078 1.00 1.00 H new ATOM 0 HZ PHE A 36 4.966 12.130 9.940 1.00 1.00 H new ATOM 523 N GLU A 37 0.554 5.425 9.680 1.00 1.00 N ATOM 524 CA GLU A 37 0.065 4.116 9.281 1.00 1.00 C ATOM 525 C GLU A 37 0.499 3.802 7.848 1.00 1.00 C ATOM 526 O GLU A 37 0.685 4.710 7.039 1.00 1.00 O ATOM 527 CB GLU A 37 -1.456 4.031 9.425 1.00 1.00 C ATOM 528 CG GLU A 37 -1.897 2.603 9.752 1.00 1.00 C ATOM 529 CD GLU A 37 -3.187 2.602 10.574 1.00 1.00 C ATOM 530 OE1 GLU A 37 -3.146 2.844 11.790 1.00 1.00 O ATOM 531 OE2 GLU A 37 -4.259 2.339 9.908 1.00 1.00 O ATOM 0 H GLU A 37 0.312 6.183 9.042 1.00 1.00 H new ATOM 0 HA GLU A 37 0.501 3.369 9.944 1.00 1.00 H new ATOM 0 HB2 GLU A 37 -1.789 4.707 10.212 1.00 1.00 H new ATOM 0 HB3 GLU A 37 -1.931 4.360 8.501 1.00 1.00 H new ATOM 0 HG2 GLU A 37 -2.050 2.045 8.828 1.00 1.00 H new ATOM 0 HG3 GLU A 37 -1.109 2.093 10.305 1.00 1.00 H new ATOM 539 N LYS A 38 0.646 2.513 7.577 1.00 1.00 N ATOM 540 CA LYS A 38 1.054 2.068 6.255 1.00 1.00 C ATOM 541 C LYS A 38 -0.176 1.969 5.352 1.00 1.00 C ATOM 542 O LYS A 38 -0.972 1.040 5.480 1.00 1.00 O ATOM 543 CB LYS A 38 1.853 0.766 6.352 1.00 1.00 C ATOM 544 CG LYS A 38 2.715 0.558 5.104 1.00 1.00 C ATOM 545 CD LYS A 38 1.914 -0.120 3.991 1.00 1.00 C ATOM 546 CE LYS A 38 2.180 -1.626 3.964 1.00 1.00 C ATOM 547 NZ LYS A 38 1.563 -2.283 5.138 1.00 1.00 N ATOM 0 H LYS A 38 0.490 1.763 8.250 1.00 1.00 H new ATOM 0 HA LYS A 38 1.726 2.795 5.799 1.00 1.00 H new ATOM 0 HB2 LYS A 38 2.488 0.790 7.237 1.00 1.00 H new ATOM 0 HB3 LYS A 38 1.171 -0.076 6.472 1.00 1.00 H new ATOM 0 HG2 LYS A 38 3.091 1.519 4.753 1.00 1.00 H new ATOM 0 HG3 LYS A 38 3.583 -0.051 5.355 1.00 1.00 H new ATOM 0 HD2 LYS A 38 0.850 0.062 4.141 1.00 1.00 H new ATOM 0 HD3 LYS A 38 2.180 0.317 3.029 1.00 1.00 H new ATOM 0 HE2 LYS A 38 1.778 -2.056 3.046 1.00 1.00 H new ATOM 0 HE3 LYS A 38 3.254 -1.811 3.959 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 1.635 -3.315 5.036 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 2.058 -1.985 6.003 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 0.561 -2.011 5.202 1.00 1.00 H new ATOM 560 N GLN A 39 -0.295 2.941 4.460 1.00 1.00 N ATOM 561 CA GLN A 39 -1.416 2.976 3.535 1.00 1.00 C ATOM 562 C GLN A 39 -0.967 3.517 2.177 1.00 1.00 C ATOM 563 O GLN A 39 -1.795 3.797 1.311 1.00 1.00 O ATOM 564 CB GLN A 39 -2.569 3.806 4.102 1.00 1.00 C ATOM 565 CG GLN A 39 -3.844 2.969 4.213 1.00 1.00 C ATOM 566 CD GLN A 39 -3.813 2.084 5.460 1.00 1.00 C ATOM 567 OE1 GLN A 39 -3.829 2.552 6.586 1.00 1.00 O ATOM 568 NE2 GLN A 39 -3.767 0.780 5.198 1.00 1.00 N ATOM 0 H GLN A 39 0.366 3.711 4.358 1.00 1.00 H new ATOM 0 HA GLN A 39 -1.779 1.958 3.396 1.00 1.00 H new ATOM 0 HB2 GLN A 39 -2.296 4.191 5.084 1.00 1.00 H new ATOM 0 HB3 GLN A 39 -2.751 4.669 3.461 1.00 1.00 H new ATOM 0 HG2 GLN A 39 -4.713 3.627 4.251 1.00 1.00 H new ATOM 0 HG3 GLN A 39 -3.954 2.347 3.324 1.00 1.00 H new ATOM 0 HE21 GLN A 39 -3.756 0.454 4.232 1.00 1.00 H new ATOM 0 HE22 GLN A 39 -3.743 0.107 5.964 1.00 1.00 H new