USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 175 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 Single : A 6 GLN : amide:sc= -0.244 K(o=-0.24,f=-1.7!) USER MOD Single : A 8 LYS NZ :NH3+ -106:sc= 0.684 (180deg=-0.206) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -152:sc= 0 (180deg=-1.23) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 75 N GLN A 6 -0.419 9.926 -6.497 1.00 43.01 N ATOM 76 CA GLN A 6 -0.026 8.585 -6.084 1.00 41.20 C ATOM 77 C GLN A 6 0.443 8.577 -4.633 1.00 73.21 C ATOM 78 O GLN A 6 1.031 9.547 -4.155 1.00 30.24 O ATOM 79 CB GLN A 6 1.084 8.053 -6.994 1.00 64.51 C ATOM 80 CG GLN A 6 2.389 8.823 -6.874 1.00 0.03 C ATOM 81 CD GLN A 6 3.155 8.880 -8.181 1.00 2.42 C ATOM 82 OE1 GLN A 6 2.564 8.872 -9.261 1.00 32.32 O ATOM 83 NE2 GLN A 6 4.478 8.937 -8.090 1.00 71.04 N ATOM 0 HA GLN A 6 -0.898 7.936 -6.168 1.00 41.20 H new ATOM 0 HB2 GLN A 6 1.267 7.005 -6.756 1.00 64.51 H new ATOM 0 HB3 GLN A 6 0.743 8.090 -8.029 1.00 64.51 H new ATOM 0 HG2 GLN A 6 2.178 9.838 -6.536 1.00 0.03 H new ATOM 0 HG3 GLN A 6 3.013 8.357 -6.112 1.00 0.03 H new ATOM 0 HE21 GLN A 6 4.926 8.941 -7.174 1.00 71.04 H new ATOM 0 HE22 GLN A 6 5.046 8.976 -8.936 1.00 71.04 H new ATOM 90 N CYS A 7 0.178 7.477 -3.936 1.00 60.03 N ATOM 91 CA CYS A 7 0.571 7.343 -2.539 1.00 74.31 C ATOM 92 C CYS A 7 1.950 6.698 -2.422 1.00 41.34 C ATOM 93 O CYS A 7 2.846 7.237 -1.772 1.00 64.53 O ATOM 94 CB CYS A 7 -0.459 6.509 -1.775 1.00 2.41 C ATOM 95 SG CYS A 7 -2.187 6.865 -2.230 1.00 33.30 S ATOM 0 H CYS A 7 -0.308 6.665 -4.317 1.00 60.03 H new ATOM 0 HA CYS A 7 0.616 8.341 -2.103 1.00 74.31 H new ATOM 0 HB2 CYS A 7 -0.258 5.452 -1.951 1.00 2.41 H new ATOM 0 HB3 CYS A 7 -0.332 6.684 -0.707 1.00 2.41 H new ATOM 99 N LYS A 8 2.112 5.542 -3.055 1.00 50.45 N ATOM 100 CA LYS A 8 3.381 4.823 -3.024 1.00 14.15 C ATOM 101 C LYS A 8 3.467 3.822 -4.172 1.00 2.44 C ATOM 102 O LYS A 8 2.851 2.757 -4.129 1.00 25.42 O ATOM 103 CB LYS A 8 3.547 4.098 -1.687 1.00 45.25 C ATOM 104 CG LYS A 8 4.168 4.958 -0.600 1.00 75.25 C ATOM 105 CD LYS A 8 3.134 5.399 0.421 1.00 73.21 C ATOM 106 CE LYS A 8 3.394 4.774 1.783 1.00 61.44 C ATOM 107 NZ LYS A 8 4.421 5.531 2.553 1.00 64.31 N ATOM 0 H LYS A 8 1.380 5.082 -3.596 1.00 50.45 H new ATOM 0 HA LYS A 8 4.185 5.550 -3.138 1.00 14.15 H new ATOM 0 HB2 LYS A 8 2.571 3.749 -1.349 1.00 45.25 H new ATOM 0 HB3 LYS A 8 4.167 3.214 -1.837 1.00 45.25 H new ATOM 0 HG2 LYS A 8 4.959 4.399 -0.100 1.00 75.25 H new ATOM 0 HG3 LYS A 8 4.633 5.835 -1.050 1.00 75.25 H new ATOM 0 HD2 LYS A 8 3.149 6.485 0.509 1.00 73.21 H new ATOM 0 HD3 LYS A 8 2.138 5.121 0.076 1.00 73.21 H new ATOM 0 HE2 LYS A 8 2.464 4.742 2.351 1.00 61.44 H new ATOM 0 HE3 LYS A 8 3.724 3.743 1.653 1.00 61.44 H new ATOM 0 HZ1 LYS A 8 5.313 4.996 2.561 1.00 64.31 H new ATOM 0 HZ2 LYS A 8 4.577 6.457 2.106 1.00 64.31 H new ATOM 0 HZ3 LYS A 8 4.091 5.669 3.530 1.00 64.31 H new ATOM 117 N LYS A 9 4.237 4.171 -5.197 1.00 61.20 N ATOM 118 CA LYS A 9 4.407 3.303 -6.356 1.00 45.51 C ATOM 119 C LYS A 9 5.455 2.229 -6.083 1.00 53.34 C ATOM 120 O LYS A 9 5.942 2.096 -4.959 1.00 41.01 O ATOM 121 CB LYS A 9 4.813 4.126 -7.582 1.00 23.31 C ATOM 122 CG LYS A 9 3.857 5.266 -7.892 1.00 74.25 C ATOM 123 CD LYS A 9 3.428 5.251 -9.349 1.00 43.40 C ATOM 124 CE LYS A 9 4.417 5.999 -10.230 1.00 12.14 C ATOM 125 NZ LYS A 9 4.239 5.666 -11.670 1.00 0.04 N ATOM 0 H LYS A 9 4.753 5.049 -5.249 1.00 61.20 H new ATOM 0 HA LYS A 9 3.453 2.814 -6.554 1.00 45.51 H new ATOM 0 HB2 LYS A 9 5.811 4.533 -7.422 1.00 23.31 H new ATOM 0 HB3 LYS A 9 4.873 3.467 -8.448 1.00 23.31 H new ATOM 0 HG2 LYS A 9 2.978 5.190 -7.252 1.00 74.25 H new ATOM 0 HG3 LYS A 9 4.337 6.217 -7.662 1.00 74.25 H new ATOM 0 HD2 LYS A 9 3.340 4.220 -9.693 1.00 43.40 H new ATOM 0 HD3 LYS A 9 2.441 5.704 -9.443 1.00 43.40 H new ATOM 0 HE2 LYS A 9 4.291 7.072 -10.087 1.00 12.14 H new ATOM 0 HE3 LYS A 9 5.434 5.754 -9.924 1.00 12.14 H new ATOM 0 HZ1 LYS A 9 4.931 6.196 -12.237 1.00 0.04 H new ATOM 0 HZ2 LYS A 9 4.384 4.646 -11.811 1.00 0.04 H new ATOM 0 HZ3 LYS A 9 3.277 5.923 -11.969 1.00 0.04 H new ATOM 135 N ILE A 10 5.799 1.467 -7.115 1.00 40.30 N ATOM 136 CA ILE A 10 6.792 0.408 -6.986 1.00 72.53 C ATOM 137 C ILE A 10 8.147 0.972 -6.573 1.00 23.42 C ATOM 138 O ILE A 10 8.722 1.807 -7.271 1.00 32.55 O ATOM 139 CB ILE A 10 6.953 -0.377 -8.301 1.00 11.12 C ATOM 140 CG1 ILE A 10 5.597 -0.899 -8.779 1.00 12.50 C ATOM 141 CG2 ILE A 10 7.934 -1.524 -8.116 1.00 24.13 C ATOM 142 CD1 ILE A 10 4.890 -1.764 -7.758 1.00 50.10 C ATOM 0 H ILE A 10 5.404 1.563 -8.051 1.00 40.30 H new ATOM 0 HA ILE A 10 6.432 -0.269 -6.211 1.00 72.53 H new ATOM 0 HB ILE A 10 7.350 0.295 -9.062 1.00 11.12 H new ATOM 0 HG12 ILE A 10 4.959 -0.052 -9.031 1.00 12.50 H new ATOM 0 HG13 ILE A 10 5.740 -1.474 -9.694 1.00 12.50 H new ATOM 0 HG21 ILE A 10 8.037 -2.069 -9.054 1.00 24.13 H new ATOM 0 HG22 ILE A 10 8.905 -1.128 -7.818 1.00 24.13 H new ATOM 0 HG23 ILE A 10 7.564 -2.198 -7.343 1.00 24.13 H new ATOM 0 HD11 ILE A 10 3.935 -2.099 -8.164 1.00 50.10 H new ATOM 0 HD12 ILE A 10 5.509 -2.630 -7.524 1.00 50.10 H new ATOM 0 HD13 ILE A 10 4.716 -1.187 -6.850 1.00 50.10 H new ATOM 153 N GLY A 11 8.654 0.508 -5.435 1.00 3.24 N ATOM 154 CA GLY A 11 9.939 0.976 -4.950 1.00 50.44 C ATOM 155 C GLY A 11 9.805 1.932 -3.781 1.00 32.53 C ATOM 156 O GLY A 11 10.801 2.455 -3.282 1.00 22.21 O ATOM 0 H GLY A 11 8.198 -0.184 -4.840 1.00 3.24 H new ATOM 0 HA2 GLY A 11 10.543 0.121 -4.648 1.00 50.44 H new ATOM 0 HA3 GLY A 11 10.471 1.472 -5.762 1.00 50.44 H new ATOM 160 N GLU A 12 8.570 2.163 -3.347 1.00 11.04 N ATOM 161 CA GLU A 12 8.309 3.066 -2.232 1.00 72.23 C ATOM 162 C GLU A 12 8.319 2.310 -0.907 1.00 10.32 C ATOM 163 O GLU A 12 8.437 1.084 -0.879 1.00 45.23 O ATOM 164 CB GLU A 12 6.965 3.770 -2.419 1.00 14.51 C ATOM 165 CG GLU A 12 6.943 4.739 -3.590 1.00 22.04 C ATOM 166 CD GLU A 12 8.245 5.502 -3.739 1.00 61.32 C ATOM 167 OE1 GLU A 12 8.839 5.453 -4.837 1.00 30.33 O ATOM 168 OE2 GLU A 12 8.669 6.150 -2.759 1.00 54.22 O ATOM 0 H GLU A 12 7.735 1.738 -3.750 1.00 11.04 H new ATOM 0 HA GLU A 12 9.102 3.814 -2.211 1.00 72.23 H new ATOM 0 HB2 GLU A 12 6.188 3.019 -2.565 1.00 14.51 H new ATOM 0 HB3 GLU A 12 6.718 4.311 -1.506 1.00 14.51 H new ATOM 0 HG2 GLU A 12 6.741 4.188 -4.509 1.00 22.04 H new ATOM 0 HG3 GLU A 12 6.125 5.446 -3.456 1.00 22.04 H new ATOM 173 N HIS A 13 8.195 3.050 0.191 1.00 34.15 N ATOM 174 CA HIS A 13 8.189 2.449 1.521 1.00 13.40 C ATOM 175 C HIS A 13 6.772 2.387 2.083 1.00 24.02 C ATOM 176 O HIS A 13 5.973 3.302 1.882 1.00 41.11 O ATOM 177 CB HIS A 13 9.091 3.244 2.466 1.00 24.43 C ATOM 178 CG HIS A 13 9.357 2.549 3.766 1.00 65.33 C ATOM 179 ND1 HIS A 13 8.571 2.720 4.885 1.00 41.43 N ATOM 180 CD2 HIS A 13 10.328 1.676 4.120 1.00 32.34 C ATOM 181 CE1 HIS A 13 9.047 1.983 5.873 1.00 21.35 C ATOM 182 NE2 HIS A 13 10.114 1.339 5.434 1.00 4.21 N ATOM 0 H HIS A 13 8.097 4.065 0.186 1.00 34.15 H new ATOM 0 HA HIS A 13 8.571 1.432 1.435 1.00 13.40 H new ATOM 0 HB2 HIS A 13 10.040 3.442 1.968 1.00 24.43 H new ATOM 0 HB3 HIS A 13 8.630 4.211 2.668 1.00 24.43 H new ATOM 0 HD2 HIS A 13 11.124 1.312 3.487 1.00 32.34 H new ATOM 0 HE1 HIS A 13 8.635 1.918 6.869 1.00 21.35 H new ATOM 0 HE2 HIS A 13 10.686 0.696 5.982 1.00 4.21 H new ATOM 189 N CYS A 14 6.467 1.303 2.787 1.00 31.41 N ATOM 190 CA CYS A 14 5.147 1.120 3.378 1.00 10.24 C ATOM 191 C CYS A 14 5.153 -0.033 4.377 1.00 50.24 C ATOM 192 O CYS A 14 5.862 -1.022 4.196 1.00 1.54 O ATOM 193 CB CYS A 14 4.108 0.857 2.285 1.00 4.14 C ATOM 194 SG CYS A 14 4.616 -0.396 1.064 1.00 62.05 S ATOM 0 H CYS A 14 7.117 0.537 2.963 1.00 31.41 H new ATOM 0 HA CYS A 14 4.884 2.035 3.908 1.00 10.24 H new ATOM 0 HB2 CYS A 14 3.177 0.537 2.753 1.00 4.14 H new ATOM 0 HB3 CYS A 14 3.898 1.792 1.765 1.00 4.14 H new ATOM 198 N TYR A 15 4.357 0.102 5.432 1.00 63.22 N ATOM 199 CA TYR A 15 4.271 -0.926 6.462 1.00 52.43 C ATOM 200 C TYR A 15 3.208 -1.964 6.109 1.00 65.00 C ATOM 201 O TYR A 15 3.346 -3.144 6.428 1.00 64.51 O ATOM 202 CB TYR A 15 3.953 -0.295 7.818 1.00 54.43 C ATOM 203 CG TYR A 15 4.959 0.747 8.251 1.00 71.20 C ATOM 204 CD1 TYR A 15 4.714 2.101 8.055 1.00 24.45 C ATOM 205 CD2 TYR A 15 6.155 0.379 8.855 1.00 52.01 C ATOM 206 CE1 TYR A 15 5.631 3.058 8.449 1.00 55.55 C ATOM 207 CE2 TYR A 15 7.077 1.328 9.253 1.00 75.04 C ATOM 208 CZ TYR A 15 6.810 2.665 9.048 1.00 34.32 C ATOM 209 OH TYR A 15 7.726 3.614 9.441 1.00 52.33 O ATOM 0 H TYR A 15 3.762 0.914 5.596 1.00 63.22 H new ATOM 0 HA TYR A 15 5.237 -1.427 6.520 1.00 52.43 H new ATOM 0 HB2 TYR A 15 2.965 0.162 7.774 1.00 54.43 H new ATOM 0 HB3 TYR A 15 3.907 -1.080 8.573 1.00 54.43 H new ATOM 0 HD1 TYR A 15 3.791 2.411 7.587 1.00 24.45 H new ATOM 0 HD2 TYR A 15 6.368 -0.667 9.016 1.00 52.01 H new ATOM 0 HE1 TYR A 15 5.426 4.106 8.289 1.00 55.55 H new ATOM 0 HE2 TYR A 15 8.001 1.024 9.722 1.00 75.04 H new ATOM 0 HH TYR A 15 8.501 3.172 9.847 1.00 52.33 H new ATOM 218 N VAL A 16 2.146 -1.512 5.449 1.00 5.31 N ATOM 219 CA VAL A 16 1.060 -2.399 5.051 1.00 50.32 C ATOM 220 C VAL A 16 0.645 -2.145 3.605 1.00 14.41 C ATOM 221 O VAL A 16 1.153 -1.233 2.954 1.00 52.01 O ATOM 222 CB VAL A 16 -0.168 -2.226 5.964 1.00 40.21 C ATOM 223 CG1 VAL A 16 0.095 -2.835 7.332 1.00 22.04 C ATOM 224 CG2 VAL A 16 -0.538 -0.755 6.086 1.00 52.25 C ATOM 0 H VAL A 16 2.015 -0.537 5.179 1.00 5.31 H new ATOM 0 HA VAL A 16 1.433 -3.419 5.145 1.00 50.32 H new ATOM 0 HB VAL A 16 -1.011 -2.752 5.515 1.00 40.21 H new ATOM 0 HG11 VAL A 16 -0.783 -2.703 7.964 1.00 22.04 H new ATOM 0 HG12 VAL A 16 0.307 -3.899 7.222 1.00 22.04 H new ATOM 0 HG13 VAL A 16 0.950 -2.340 7.792 1.00 22.04 H new ATOM 0 HG21 VAL A 16 -1.408 -0.651 6.735 1.00 52.25 H new ATOM 0 HG22 VAL A 16 0.300 -0.203 6.512 1.00 52.25 H new ATOM 0 HG23 VAL A 16 -0.772 -0.356 5.099 1.00 52.25 H new ATOM 234 N ALA A 17 -0.282 -2.958 3.111 1.00 54.22 N ATOM 235 CA ALA A 17 -0.767 -2.820 1.742 1.00 71.23 C ATOM 236 C ALA A 17 -1.586 -1.544 1.576 1.00 11.43 C ATOM 237 O ALA A 17 -1.442 -0.829 0.584 1.00 13.55 O ATOM 238 CB ALA A 17 -1.597 -4.036 1.353 1.00 54.11 C ATOM 0 H ALA A 17 -0.712 -3.719 3.637 1.00 54.22 H new ATOM 0 HA ALA A 17 0.097 -2.755 1.080 1.00 71.23 H new ATOM 0 HB1 ALA A 17 -1.953 -3.921 0.329 1.00 54.11 H new ATOM 0 HB2 ALA A 17 -0.983 -4.934 1.425 1.00 54.11 H new ATOM 0 HB3 ALA A 17 -2.450 -4.125 2.026 1.00 54.11 H new ATOM 244 N ASP A 18 -2.442 -1.265 2.553 1.00 11.15 N ATOM 245 CA ASP A 18 -3.283 -0.074 2.514 1.00 13.30 C ATOM 246 C ASP A 18 -2.438 1.182 2.333 1.00 11.20 C ATOM 247 O ASP A 18 -2.863 2.141 1.691 1.00 54.21 O ATOM 248 CB ASP A 18 -4.111 0.032 3.795 1.00 72.23 C ATOM 249 CG ASP A 18 -5.016 -1.167 4.002 1.00 15.13 C ATOM 250 OD1 ASP A 18 -5.035 -1.709 5.127 1.00 43.33 O ATOM 251 OD2 ASP A 18 -5.705 -1.563 3.039 1.00 72.10 O ATOM 0 H ASP A 18 -2.572 -1.847 3.381 1.00 11.15 H new ATOM 0 HA ASP A 18 -3.957 -0.162 1.662 1.00 13.30 H new ATOM 0 HB2 ASP A 18 -3.441 0.130 4.650 1.00 72.23 H new ATOM 0 HB3 ASP A 18 -4.716 0.938 3.759 1.00 72.23 H new ATOM 255 N GLU A 19 -1.238 1.170 2.908 1.00 44.21 N ATOM 256 CA GLU A 19 -0.335 2.311 2.811 1.00 70.24 C ATOM 257 C GLU A 19 0.045 2.583 1.359 1.00 54.23 C ATOM 258 O GLU A 19 0.276 3.728 0.970 1.00 72.44 O ATOM 259 CB GLU A 19 0.927 2.061 3.641 1.00 3.45 C ATOM 260 CG GLU A 19 1.069 2.997 4.829 1.00 23.14 C ATOM 261 CD GLU A 19 0.248 2.551 6.025 1.00 31.23 C ATOM 262 OE1 GLU A 19 0.796 2.535 7.147 1.00 34.31 O ATOM 263 OE2 GLU A 19 -0.941 2.218 5.838 1.00 21.53 O ATOM 0 H GLU A 19 -0.870 0.384 3.444 1.00 44.21 H new ATOM 0 HA GLU A 19 -0.853 3.186 3.203 1.00 70.24 H new ATOM 0 HB2 GLU A 19 0.918 1.032 3.999 1.00 3.45 H new ATOM 0 HB3 GLU A 19 1.801 2.167 2.999 1.00 3.45 H new ATOM 0 HG2 GLU A 19 2.119 3.057 5.116 1.00 23.14 H new ATOM 0 HG3 GLU A 19 0.761 4.000 4.535 1.00 23.14 H new ATOM 268 N CYS A 20 0.107 1.522 0.560 1.00 12.33 N ATOM 269 CA CYS A 20 0.459 1.645 -0.849 1.00 35.21 C ATOM 270 C CYS A 20 -0.789 1.839 -1.706 1.00 41.05 C ATOM 271 O CYS A 20 -1.739 1.061 -1.624 1.00 32.13 O ATOM 272 CB CYS A 20 1.223 0.404 -1.315 1.00 53.00 C ATOM 273 SG CYS A 20 2.930 0.741 -1.854 1.00 4.22 S ATOM 0 H CYS A 20 -0.082 0.567 0.865 1.00 12.33 H new ATOM 0 HA CYS A 20 1.097 2.521 -0.964 1.00 35.21 H new ATOM 0 HB2 CYS A 20 1.247 -0.322 -0.502 1.00 53.00 H new ATOM 0 HB3 CYS A 20 0.678 -0.057 -2.138 1.00 53.00 H new ATOM 277 N CYS A 21 -0.778 2.884 -2.528 1.00 12.50 N ATOM 278 CA CYS A 21 -1.907 3.183 -3.400 1.00 4.44 C ATOM 279 C CYS A 21 -2.180 2.022 -4.353 1.00 32.03 C ATOM 280 O CYS A 21 -3.317 1.804 -4.772 1.00 13.43 O ATOM 281 CB CYS A 21 -1.638 4.460 -4.198 1.00 22.10 C ATOM 282 SG CYS A 21 -2.778 5.829 -3.818 1.00 13.22 S ATOM 0 H CYS A 21 0.001 3.538 -2.608 1.00 12.50 H new ATOM 0 HA CYS A 21 -2.788 3.332 -2.775 1.00 4.44 H new ATOM 0 HB2 CYS A 21 -0.617 4.788 -4.005 1.00 22.10 H new ATOM 0 HB3 CYS A 21 -1.704 4.231 -5.262 1.00 22.10 H new ATOM 286 N SER A 22 -1.130 1.281 -4.691 1.00 34.32 N ATOM 287 CA SER A 22 -1.254 0.146 -5.596 1.00 4.02 C ATOM 288 C SER A 22 -1.697 -1.105 -4.843 1.00 60.11 C ATOM 289 O SER A 22 -2.149 -2.079 -5.443 1.00 73.30 O ATOM 290 CB SER A 22 0.075 -0.116 -6.305 1.00 64.11 C ATOM 291 OG SER A 22 -0.056 -1.147 -7.270 1.00 30.25 O ATOM 0 H SER A 22 -0.183 1.447 -4.351 1.00 34.32 H new ATOM 0 HA SER A 22 -2.013 0.388 -6.340 1.00 4.02 H new ATOM 0 HB2 SER A 22 0.419 0.798 -6.789 1.00 64.11 H new ATOM 0 HB3 SER A 22 0.833 -0.393 -5.573 1.00 64.11 H new ATOM 0 HG SER A 22 0.807 -1.294 -7.710 1.00 30.25 H new ATOM 296 N LYS A 23 -1.563 -1.069 -3.521 1.00 41.13 N ATOM 297 CA LYS A 23 -1.949 -2.197 -2.681 1.00 41.04 C ATOM 298 C LYS A 23 -1.080 -3.415 -2.974 1.00 44.22 C ATOM 299 O LYS A 23 -1.585 -4.527 -3.124 1.00 31.24 O ATOM 300 CB LYS A 23 -3.423 -2.543 -2.904 1.00 71.41 C ATOM 301 CG LYS A 23 -4.354 -1.349 -2.788 1.00 25.51 C ATOM 302 CD LYS A 23 -5.257 -1.461 -1.571 1.00 62.54 C ATOM 303 CE LYS A 23 -6.331 -0.385 -1.572 1.00 63.21 C ATOM 304 NZ LYS A 23 -7.109 -0.376 -0.302 1.00 71.15 N ATOM 0 H LYS A 23 -1.190 -0.270 -3.008 1.00 41.13 H new ATOM 0 HA LYS A 23 -1.803 -1.910 -1.640 1.00 41.04 H new ATOM 0 HB2 LYS A 23 -3.537 -2.987 -3.893 1.00 71.41 H new ATOM 0 HB3 LYS A 23 -3.724 -3.299 -2.178 1.00 71.41 H new ATOM 0 HG2 LYS A 23 -3.766 -0.433 -2.723 1.00 25.51 H new ATOM 0 HG3 LYS A 23 -4.963 -1.273 -3.688 1.00 25.51 H new ATOM 0 HD2 LYS A 23 -5.726 -2.445 -1.554 1.00 62.54 H new ATOM 0 HD3 LYS A 23 -4.658 -1.378 -0.664 1.00 62.54 H new ATOM 0 HE2 LYS A 23 -5.868 0.590 -1.721 1.00 63.21 H new ATOM 0 HE3 LYS A 23 -7.007 -0.548 -2.411 1.00 63.21 H new ATOM 0 HZ1 LYS A 23 -7.831 0.371 -0.342 1.00 71.15 H new ATOM 0 HZ2 LYS A 23 -7.572 -1.298 -0.172 1.00 71.15 H new ATOM 0 HZ3 LYS A 23 -6.468 -0.195 0.497 1.00 71.15 H new ATOM 314 N ARG A 24 0.229 -3.197 -3.049 1.00 21.34 N ATOM 315 CA ARG A 24 1.168 -4.279 -3.324 1.00 21.41 C ATOM 316 C ARG A 24 2.307 -4.279 -2.308 1.00 0.40 C ATOM 317 O ARG A 24 3.441 -4.637 -2.629 1.00 5.40 O ATOM 318 CB ARG A 24 1.733 -4.146 -4.739 1.00 31.31 C ATOM 319 CG ARG A 24 1.081 -5.080 -5.745 1.00 1.11 C ATOM 320 CD ARG A 24 1.297 -6.538 -5.372 1.00 22.03 C ATOM 321 NE ARG A 24 1.760 -7.331 -6.508 1.00 72.42 N ATOM 322 CZ ARG A 24 0.965 -7.744 -7.488 1.00 51.15 C ATOM 323 NH1 ARG A 24 -0.325 -7.441 -7.472 1.00 0.15 N ATOM 324 NH2 ARG A 24 1.461 -8.462 -8.489 1.00 2.41 N ATOM 0 H ARG A 24 0.663 -2.283 -2.923 1.00 21.34 H new ATOM 0 HA ARG A 24 0.630 -5.224 -3.243 1.00 21.41 H new ATOM 0 HB2 ARG A 24 1.607 -3.117 -5.076 1.00 31.31 H new ATOM 0 HB3 ARG A 24 2.805 -4.344 -4.713 1.00 31.31 H new ATOM 0 HG2 ARG A 24 0.012 -4.871 -5.798 1.00 1.11 H new ATOM 0 HG3 ARG A 24 1.492 -4.892 -6.737 1.00 1.11 H new ATOM 0 HD2 ARG A 24 2.026 -6.601 -4.564 1.00 22.03 H new ATOM 0 HD3 ARG A 24 0.365 -6.957 -4.993 1.00 22.03 H new ATOM 0 HE ARG A 24 2.748 -7.581 -6.551 1.00 72.42 H new ATOM 0 HH11 ARG A 24 -0.710 -6.889 -6.705 1.00 0.15 H new ATOM 0 HH12 ARG A 24 -0.933 -7.760 -8.226 1.00 0.15 H new ATOM 0 HH21 ARG A 24 2.453 -8.697 -8.505 1.00 2.41 H new ATOM 0 HH22 ARG A 24 0.849 -8.779 -9.241 1.00 2.41 H new ATOM 335 N CYS A 25 1.998 -3.876 -1.080 1.00 43.43 N ATOM 336 CA CYS A 25 2.994 -3.827 -0.016 1.00 42.23 C ATOM 337 C CYS A 25 3.079 -5.168 0.709 1.00 34.23 C ATOM 338 O CYS A 25 2.099 -5.909 0.786 1.00 13.14 O ATOM 339 CB CYS A 25 2.655 -2.717 0.980 1.00 20.11 C ATOM 340 SG CYS A 25 4.091 -2.086 1.906 1.00 35.53 S ATOM 0 H CYS A 25 1.064 -3.578 -0.797 1.00 43.43 H new ATOM 0 HA CYS A 25 3.963 -3.615 -0.468 1.00 42.23 H new ATOM 0 HB2 CYS A 25 2.191 -1.890 0.442 1.00 20.11 H new ATOM 0 HB3 CYS A 25 1.916 -3.092 1.688 1.00 20.11 H new ATOM 344 N LEU A 26 4.258 -5.472 1.240 1.00 72.20 N ATOM 345 CA LEU A 26 4.473 -6.722 1.961 1.00 55.12 C ATOM 346 C LEU A 26 5.188 -6.473 3.285 1.00 43.12 C ATOM 347 O LEU A 26 5.955 -5.519 3.417 1.00 44.04 O ATOM 348 CB LEU A 26 5.286 -7.695 1.104 1.00 32.20 C ATOM 349 CG LEU A 26 5.332 -9.143 1.592 1.00 51.14 C ATOM 350 CD1 LEU A 26 4.059 -9.879 1.200 1.00 41.23 C ATOM 351 CD2 LEU A 26 6.556 -9.854 1.035 1.00 33.40 C ATOM 0 H LEU A 26 5.080 -4.870 1.185 1.00 72.20 H new ATOM 0 HA LEU A 26 3.498 -7.161 2.174 1.00 55.12 H new ATOM 0 HB2 LEU A 26 4.877 -7.686 0.093 1.00 32.20 H new ATOM 0 HB3 LEU A 26 6.308 -7.322 1.038 1.00 32.20 H new ATOM 0 HG LEU A 26 5.403 -9.139 2.680 1.00 51.14 H new ATOM 0 HD11 LEU A 26 4.110 -10.908 1.556 1.00 41.23 H new ATOM 0 HD12 LEU A 26 3.199 -9.382 1.648 1.00 41.23 H new ATOM 0 HD13 LEU A 26 3.956 -9.875 0.115 1.00 41.23 H new ATOM 0 HD21 LEU A 26 6.573 -10.884 1.393 1.00 33.40 H new ATOM 0 HD22 LEU A 26 6.516 -9.849 -0.054 1.00 33.40 H new ATOM 0 HD23 LEU A 26 7.458 -9.340 1.367 1.00 33.40 H new ATOM 362 N PHE A 27 4.933 -7.337 4.262 1.00 74.42 N ATOM 363 CA PHE A 27 5.553 -7.211 5.575 1.00 12.34 C ATOM 364 C PHE A 27 7.057 -7.460 5.493 1.00 21.32 C ATOM 365 O PHE A 27 7.832 -6.907 6.274 1.00 65.24 O ATOM 366 CB PHE A 27 4.915 -8.192 6.560 1.00 52.45 C ATOM 367 CG PHE A 27 3.608 -7.713 7.123 1.00 34.22 C ATOM 368 CD1 PHE A 27 2.546 -7.412 6.285 1.00 21.20 C ATOM 369 CD2 PHE A 27 3.442 -7.561 8.490 1.00 13.42 C ATOM 370 CE1 PHE A 27 1.341 -6.971 6.800 1.00 44.41 C ATOM 371 CE2 PHE A 27 2.239 -7.121 9.011 1.00 22.04 C ATOM 372 CZ PHE A 27 1.188 -6.824 8.165 1.00 55.32 C ATOM 0 H PHE A 27 4.301 -8.132 4.169 1.00 74.42 H new ATOM 0 HA PHE A 27 5.390 -6.193 5.930 1.00 12.34 H new ATOM 0 HB2 PHE A 27 4.757 -9.147 6.058 1.00 52.45 H new ATOM 0 HB3 PHE A 27 5.610 -8.374 7.380 1.00 52.45 H new ATOM 0 HD1 PHE A 27 2.661 -7.523 5.217 1.00 21.20 H new ATOM 0 HD2 PHE A 27 4.261 -7.789 9.156 1.00 13.42 H new ATOM 0 HE1 PHE A 27 0.521 -6.742 6.136 1.00 44.41 H new ATOM 0 HE2 PHE A 27 2.121 -7.010 10.079 1.00 22.04 H new ATOM 0 HZ PHE A 27 0.249 -6.478 8.570 1.00 55.32 H new ATOM 381 N TYR A 28 7.460 -8.296 4.543 1.00 24.15 N ATOM 382 CA TYR A 28 8.869 -8.621 4.360 1.00 42.22 C ATOM 383 C TYR A 28 9.551 -7.600 3.454 1.00 64.32 C ATOM 384 O TYR A 28 10.602 -7.057 3.793 1.00 52.42 O ATOM 385 CB TYR A 28 9.018 -10.023 3.767 1.00 43.05 C ATOM 386 CG TYR A 28 8.526 -11.123 4.683 1.00 43.42 C ATOM 387 CD1 TYR A 28 9.358 -11.673 5.649 1.00 4.24 C ATOM 388 CD2 TYR A 28 7.229 -11.611 4.580 1.00 65.43 C ATOM 389 CE1 TYR A 28 8.914 -12.678 6.487 1.00 31.12 C ATOM 390 CE2 TYR A 28 6.776 -12.614 5.414 1.00 14.24 C ATOM 391 CZ TYR A 28 7.622 -13.145 6.366 1.00 71.23 C ATOM 392 OH TYR A 28 7.174 -14.144 7.198 1.00 4.41 O ATOM 0 H TYR A 28 6.831 -8.761 3.888 1.00 24.15 H new ATOM 0 HA TYR A 28 9.351 -8.593 5.337 1.00 42.22 H new ATOM 0 HB2 TYR A 28 8.468 -10.071 2.827 1.00 43.05 H new ATOM 0 HB3 TYR A 28 10.068 -10.199 3.532 1.00 43.05 H new ATOM 0 HD1 TYR A 28 10.370 -11.309 5.747 1.00 4.24 H new ATOM 0 HD2 TYR A 28 6.564 -11.199 3.835 1.00 65.43 H new ATOM 0 HE1 TYR A 28 9.575 -13.095 7.232 1.00 31.12 H new ATOM 0 HE2 TYR A 28 5.764 -12.981 5.322 1.00 14.24 H new ATOM 0 HH TYR A 28 6.242 -14.356 6.982 1.00 4.41 H new ATOM 401 N ALA A 29 8.944 -7.343 2.301 1.00 61.12 N ATOM 402 CA ALA A 29 9.489 -6.386 1.346 1.00 21.34 C ATOM 403 C ALA A 29 9.411 -4.964 1.891 1.00 24.31 C ATOM 404 O ALA A 29 10.340 -4.174 1.726 1.00 43.14 O ATOM 405 CB ALA A 29 8.753 -6.487 0.019 1.00 2.14 C ATOM 0 H ALA A 29 8.073 -7.785 2.005 1.00 61.12 H new ATOM 0 HA ALA A 29 10.539 -6.628 1.184 1.00 21.34 H new ATOM 0 HB1 ALA A 29 9.171 -5.767 -0.684 1.00 2.14 H new ATOM 0 HB2 ALA A 29 8.865 -7.494 -0.383 1.00 2.14 H new ATOM 0 HB3 ALA A 29 7.695 -6.273 0.172 1.00 2.14 H new ATOM 411 N ALA A 30 8.296 -4.643 2.539 1.00 71.15 N ATOM 412 CA ALA A 30 8.098 -3.317 3.109 1.00 3.03 C ATOM 413 C ALA A 30 8.098 -2.247 2.022 1.00 12.05 C ATOM 414 O ALA A 30 8.133 -1.051 2.312 1.00 32.52 O ATOM 415 CB ALA A 30 9.175 -3.020 4.143 1.00 72.24 C ATOM 0 H ALA A 30 7.516 -5.284 2.682 1.00 71.15 H new ATOM 0 HA ALA A 30 7.125 -3.301 3.599 1.00 3.03 H new ATOM 0 HB1 ALA A 30 9.014 -2.026 4.560 1.00 72.24 H new ATOM 0 HB2 ALA A 30 9.127 -3.761 4.941 1.00 72.24 H new ATOM 0 HB3 ALA A 30 10.156 -3.060 3.669 1.00 72.24 H new ATOM 421 N LYS A 31 8.057 -2.685 0.768 1.00 34.24 N ATOM 422 CA LYS A 31 8.050 -1.766 -0.364 1.00 22.22 C ATOM 423 C LYS A 31 7.125 -2.269 -1.468 1.00 22.40 C ATOM 424 O LYS A 31 7.079 -3.465 -1.755 1.00 1.32 O ATOM 425 CB LYS A 31 9.468 -1.590 -0.912 1.00 4.22 C ATOM 426 CG LYS A 31 9.508 -1.074 -2.340 1.00 12.42 C ATOM 427 CD LYS A 31 9.591 -2.212 -3.342 1.00 61.02 C ATOM 428 CE LYS A 31 11.008 -2.751 -3.459 1.00 62.44 C ATOM 429 NZ LYS A 31 11.094 -4.181 -3.052 1.00 3.33 N ATOM 0 H LYS A 31 8.028 -3.671 0.510 1.00 34.24 H new ATOM 0 HA LYS A 31 7.679 -0.802 -0.016 1.00 22.22 H new ATOM 0 HB2 LYS A 31 10.014 -0.899 -0.269 1.00 4.22 H new ATOM 0 HB3 LYS A 31 9.988 -2.547 -0.866 1.00 4.22 H new ATOM 0 HG2 LYS A 31 8.617 -0.478 -2.538 1.00 12.42 H new ATOM 0 HG3 LYS A 31 10.367 -0.414 -2.465 1.00 12.42 H new ATOM 0 HD2 LYS A 31 8.919 -3.015 -3.038 1.00 61.02 H new ATOM 0 HD3 LYS A 31 9.251 -1.864 -4.318 1.00 61.02 H new ATOM 0 HE2 LYS A 31 11.353 -2.645 -4.488 1.00 62.44 H new ATOM 0 HE3 LYS A 31 11.675 -2.156 -2.836 1.00 62.44 H new ATOM 0 HZ1 LYS A 31 12.048 -4.382 -2.690 1.00 3.33 H new ATOM 0 HZ2 LYS A 31 10.394 -4.373 -2.307 1.00 3.33 H new ATOM 0 HZ3 LYS A 31 10.900 -4.788 -3.874 1.00 3.33 H new ATOM 439 N CYS A 32 6.393 -1.349 -2.086 1.00 14.43 N ATOM 440 CA CYS A 32 5.471 -1.698 -3.159 1.00 55.04 C ATOM 441 C CYS A 32 6.173 -2.524 -4.233 1.00 42.15 C ATOM 442 O CYS A 32 7.065 -2.034 -4.925 1.00 65.14 O ATOM 443 CB CYS A 32 4.877 -0.432 -3.782 1.00 44.43 C ATOM 444 SG CYS A 32 3.076 -0.271 -3.564 1.00 21.24 S ATOM 0 H CYS A 32 6.421 -0.354 -1.861 1.00 14.43 H new ATOM 0 HA CYS A 32 4.667 -2.297 -2.732 1.00 55.04 H new ATOM 0 HB2 CYS A 32 5.365 0.439 -3.344 1.00 44.43 H new ATOM 0 HB3 CYS A 32 5.106 -0.423 -4.848 1.00 44.43 H new ATOM 448 N VAL A 33 5.765 -3.782 -4.365 1.00 0.54 N ATOM 449 CA VAL A 33 6.353 -4.678 -5.354 1.00 35.11 C ATOM 450 C VAL A 33 5.316 -5.123 -6.378 1.00 1.55 C ATOM 451 O VAL A 33 4.207 -5.519 -6.022 1.00 55.23 O ATOM 452 CB VAL A 33 6.968 -5.923 -4.688 1.00 31.33 C ATOM 453 CG1 VAL A 33 8.346 -5.604 -4.129 1.00 71.52 C ATOM 454 CG2 VAL A 33 6.050 -6.451 -3.595 1.00 3.21 C ATOM 0 H VAL A 33 5.029 -4.204 -3.799 1.00 0.54 H new ATOM 0 HA VAL A 33 7.141 -4.119 -5.859 1.00 35.11 H new ATOM 0 HB VAL A 33 7.080 -6.700 -5.444 1.00 31.33 H new ATOM 0 HG11 VAL A 33 8.765 -6.496 -3.662 1.00 71.52 H new ATOM 0 HG12 VAL A 33 9.000 -5.277 -4.937 1.00 71.52 H new ATOM 0 HG13 VAL A 33 8.263 -4.811 -3.386 1.00 71.52 H new ATOM 0 HG21 VAL A 33 6.500 -7.331 -3.135 1.00 3.21 H new ATOM 0 HG22 VAL A 33 5.905 -5.680 -2.838 1.00 3.21 H new ATOM 0 HG23 VAL A 33 5.087 -6.721 -4.028 1.00 3.21 H new ATOM 464 N SER A 34 5.684 -5.055 -7.654 1.00 34.41 N ATOM 465 CA SER A 34 4.784 -5.447 -8.731 1.00 1.31 C ATOM 466 C SER A 34 4.258 -6.861 -8.510 1.00 14.03 C ATOM 467 O SER A 34 4.956 -7.718 -7.971 1.00 14.13 O ATOM 468 CB SER A 34 5.502 -5.362 -10.080 1.00 75.31 C ATOM 469 OG SER A 34 4.637 -5.726 -11.142 1.00 52.24 O ATOM 0 H SER A 34 6.600 -4.732 -7.966 1.00 34.41 H new ATOM 0 HA SER A 34 3.938 -4.760 -8.734 1.00 1.31 H new ATOM 0 HB2 SER A 34 5.869 -4.348 -10.237 1.00 75.31 H new ATOM 0 HB3 SER A 34 6.372 -6.018 -10.074 1.00 75.31 H new ATOM 0 HG SER A 34 5.119 -5.662 -11.993 1.00 52.24 H new