USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=5 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= -0.0863 X(o=-0.086,f=-0.052) USER MOD Single : A 8 LYS NZ :NH3+ -105:sc= 0.689 (180deg=-0.224) 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=-0.021) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -27:sc= 0.0297 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 75 N GLN A 6 0.144 9.731 -6.894 1.00 43.01 N ATOM 76 CA GLN A 6 -0.118 8.448 -6.253 1.00 41.20 C ATOM 77 C GLN A 6 0.352 8.458 -4.802 1.00 73.21 C ATOM 78 O GLN A 6 0.938 9.435 -4.336 1.00 30.24 O ATOM 79 CB GLN A 6 0.575 7.320 -7.020 1.00 64.51 C ATOM 80 CG GLN A 6 -0.347 6.574 -7.969 1.00 0.03 C ATOM 81 CD GLN A 6 -1.137 7.505 -8.868 1.00 2.42 C ATOM 82 OE1 GLN A 6 -0.605 8.056 -9.832 1.00 32.32 O ATOM 83 NE2 GLN A 6 -2.415 7.687 -8.556 1.00 71.04 N ATOM 0 HA GLN A 6 -1.194 8.277 -6.265 1.00 41.20 H new ATOM 0 HB2 GLN A 6 1.407 7.736 -7.588 1.00 64.51 H new ATOM 0 HB3 GLN A 6 0.998 6.613 -6.306 1.00 64.51 H new ATOM 0 HG2 GLN A 6 0.243 5.895 -8.584 1.00 0.03 H new ATOM 0 HG3 GLN A 6 -1.038 5.961 -7.391 1.00 0.03 H new ATOM 0 HE21 GLN A 6 -2.816 7.210 -7.748 1.00 71.04 H new ATOM 0 HE22 GLN A 6 -2.996 8.303 -9.124 1.00 71.04 H new ATOM 90 N CYS A 7 0.092 7.364 -4.093 1.00 60.03 N ATOM 91 CA CYS A 7 0.488 7.246 -2.696 1.00 74.31 C ATOM 92 C CYS A 7 1.868 6.607 -2.573 1.00 41.34 C ATOM 93 O CYS A 7 2.764 7.154 -1.931 1.00 64.53 O ATOM 94 CB CYS A 7 -0.540 6.419 -1.921 1.00 2.41 C ATOM 95 SG CYS A 7 -2.269 6.761 -2.381 1.00 33.30 S ATOM 0 H CYS A 7 -0.392 6.546 -4.464 1.00 60.03 H new ATOM 0 HA CYS A 7 0.533 8.249 -2.271 1.00 74.31 H new ATOM 0 HB2 CYS A 7 -0.335 5.361 -2.082 1.00 2.41 H new ATOM 0 HB3 CYS A 7 -0.414 6.609 -0.855 1.00 2.41 H new ATOM 99 N LYS A 8 2.032 5.443 -3.195 1.00 50.45 N ATOM 100 CA LYS A 8 3.302 4.728 -3.157 1.00 14.15 C ATOM 101 C LYS A 8 3.389 3.714 -4.294 1.00 2.44 C ATOM 102 O LYS A 8 2.773 2.649 -4.239 1.00 25.42 O ATOM 103 CB LYS A 8 3.472 4.018 -1.813 1.00 45.25 C ATOM 104 CG LYS A 8 4.095 4.892 -0.738 1.00 75.25 C ATOM 105 CD LYS A 8 3.064 5.342 0.283 1.00 73.21 C ATOM 106 CE LYS A 8 3.321 4.720 1.647 1.00 61.44 C ATOM 107 NZ LYS A 8 4.338 5.484 2.422 1.00 64.31 N ATOM 0 H LYS A 8 1.301 4.976 -3.731 1.00 50.45 H new ATOM 0 HA LYS A 8 4.104 5.456 -3.280 1.00 14.15 H new ATOM 0 HB2 LYS A 8 2.497 3.672 -1.469 1.00 45.25 H new ATOM 0 HB3 LYS A 8 4.093 3.133 -1.955 1.00 45.25 H new ATOM 0 HG2 LYS A 8 4.890 4.341 -0.235 1.00 75.25 H new ATOM 0 HG3 LYS A 8 4.556 5.765 -1.200 1.00 75.25 H new ATOM 0 HD2 LYS A 8 3.085 6.428 0.368 1.00 73.21 H new ATOM 0 HD3 LYS A 8 2.067 5.068 -0.061 1.00 73.21 H new ATOM 0 HE2 LYS A 8 2.389 4.682 2.210 1.00 61.44 H new ATOM 0 HE3 LYS A 8 3.659 3.692 1.519 1.00 61.44 H new ATOM 0 HZ1 LYS A 8 5.238 4.963 2.421 1.00 64.31 H new ATOM 0 HZ2 LYS A 8 4.478 6.417 1.985 1.00 64.31 H new ATOM 0 HZ3 LYS A 8 4.009 5.606 3.401 1.00 64.31 H new ATOM 117 N LYS A 9 4.158 4.051 -5.324 1.00 61.20 N ATOM 118 CA LYS A 9 4.328 3.169 -6.473 1.00 45.51 C ATOM 119 C LYS A 9 5.373 2.096 -6.185 1.00 53.34 C ATOM 120 O LYS A 9 5.829 1.948 -5.051 1.00 41.01 O ATOM 121 CB LYS A 9 4.739 3.978 -7.705 1.00 23.31 C ATOM 122 CG LYS A 9 3.795 5.125 -8.022 1.00 74.25 C ATOM 123 CD LYS A 9 4.551 6.425 -8.240 1.00 43.40 C ATOM 124 CE LYS A 9 4.379 7.374 -7.063 1.00 12.14 C ATOM 125 NZ LYS A 9 4.305 8.794 -7.503 1.00 0.04 N ATOM 0 H LYS A 9 4.674 4.929 -5.387 1.00 61.20 H new ATOM 0 HA LYS A 9 3.374 2.679 -6.668 1.00 45.51 H new ATOM 0 HB2 LYS A 9 5.742 4.376 -7.550 1.00 23.31 H new ATOM 0 HB3 LYS A 9 4.790 3.312 -8.566 1.00 23.31 H new ATOM 0 HG2 LYS A 9 3.217 4.885 -8.914 1.00 74.25 H new ATOM 0 HG3 LYS A 9 3.084 5.249 -7.205 1.00 74.25 H new ATOM 0 HD2 LYS A 9 5.610 6.211 -8.385 1.00 43.40 H new ATOM 0 HD3 LYS A 9 4.195 6.906 -9.151 1.00 43.40 H new ATOM 0 HE2 LYS A 9 3.472 7.115 -6.517 1.00 12.14 H new ATOM 0 HE3 LYS A 9 5.213 7.251 -6.372 1.00 12.14 H new ATOM 0 HZ1 LYS A 9 4.188 9.409 -6.673 1.00 0.04 H new ATOM 0 HZ2 LYS A 9 5.181 9.049 -8.002 1.00 0.04 H new ATOM 0 HZ3 LYS A 9 3.494 8.918 -8.142 1.00 0.04 H new ATOM 135 N ILE A 10 5.749 1.350 -7.218 1.00 40.30 N ATOM 136 CA ILE A 10 6.741 0.293 -7.075 1.00 72.53 C ATOM 137 C ILE A 10 8.095 0.861 -6.664 1.00 23.42 C ATOM 138 O ILE A 10 8.667 1.698 -7.362 1.00 32.55 O ATOM 139 CB ILE A 10 6.908 -0.504 -8.383 1.00 11.12 C ATOM 140 CG1 ILE A 10 5.554 -1.040 -8.856 1.00 12.50 C ATOM 141 CG2 ILE A 10 7.895 -1.644 -8.188 1.00 24.13 C ATOM 142 CD1 ILE A 10 4.849 -1.893 -7.826 1.00 50.10 C ATOM 0 H ILE A 10 5.381 1.458 -8.163 1.00 40.30 H new ATOM 0 HA ILE A 10 6.378 -0.376 -6.295 1.00 72.53 H new ATOM 0 HB ILE A 10 7.302 0.164 -9.149 1.00 11.12 H new ATOM 0 HG12 ILE A 10 4.912 -0.200 -9.121 1.00 12.50 H new ATOM 0 HG13 ILE A 10 5.701 -1.627 -9.763 1.00 12.50 H new ATOM 0 HG21 ILE A 10 8.001 -2.197 -9.121 1.00 24.13 H new ATOM 0 HG22 ILE A 10 8.864 -1.240 -7.893 1.00 24.13 H new ATOM 0 HG23 ILE A 10 7.529 -2.313 -7.410 1.00 24.13 H new ATOM 0 HD11 ILE A 10 3.897 -2.238 -8.229 1.00 50.10 H new ATOM 0 HD12 ILE A 10 5.471 -2.753 -7.578 1.00 50.10 H new ATOM 0 HD13 ILE A 10 4.670 -1.304 -6.927 1.00 50.10 H new ATOM 153 N GLY A 11 8.604 0.398 -5.526 1.00 3.24 N ATOM 154 CA GLY A 11 9.888 0.871 -5.041 1.00 50.44 C ATOM 155 C GLY A 11 9.750 1.837 -3.882 1.00 32.53 C ATOM 156 O GLY A 11 10.744 2.369 -3.388 1.00 22.21 O ATOM 0 H GLY A 11 8.150 -0.296 -4.932 1.00 3.24 H new ATOM 0 HA2 GLY A 11 10.492 0.019 -4.729 1.00 50.44 H new ATOM 0 HA3 GLY A 11 10.423 1.360 -5.855 1.00 50.44 H new ATOM 160 N GLU A 12 8.514 2.067 -3.449 1.00 11.04 N ATOM 161 CA GLU A 12 8.251 2.979 -2.341 1.00 72.23 C ATOM 162 C GLU A 12 8.270 2.236 -1.008 1.00 10.32 C ATOM 163 O GLU A 12 8.416 1.014 -0.968 1.00 45.23 O ATOM 164 CB GLU A 12 6.901 3.673 -2.533 1.00 14.51 C ATOM 165 CG GLU A 12 6.863 4.612 -3.727 1.00 22.04 C ATOM 166 CD GLU A 12 8.161 5.375 -3.911 1.00 61.32 C ATOM 167 OE1 GLU A 12 8.426 6.294 -3.106 1.00 30.33 O ATOM 168 OE2 GLU A 12 8.909 5.055 -4.856 1.00 54.22 O ATOM 0 H GLU A 12 7.680 1.635 -3.848 1.00 11.04 H new ATOM 0 HA GLU A 12 9.039 3.732 -2.328 1.00 72.23 H new ATOM 0 HB2 GLU A 12 6.126 2.915 -2.653 1.00 14.51 H new ATOM 0 HB3 GLU A 12 6.660 4.236 -1.631 1.00 14.51 H new ATOM 0 HG2 GLU A 12 6.652 4.038 -4.629 1.00 22.04 H new ATOM 0 HG3 GLU A 12 6.044 5.320 -3.601 1.00 22.04 H new ATOM 173 N HIS A 13 8.119 2.983 0.081 1.00 34.15 N ATOM 174 CA HIS A 13 8.118 2.395 1.416 1.00 13.40 C ATOM 175 C HIS A 13 6.703 2.340 1.983 1.00 24.02 C ATOM 176 O HIS A 13 5.905 3.257 1.783 1.00 41.11 O ATOM 177 CB HIS A 13 9.023 3.200 2.350 1.00 24.43 C ATOM 178 CG HIS A 13 9.290 2.519 3.657 1.00 65.33 C ATOM 179 ND1 HIS A 13 8.503 2.699 4.774 1.00 41.43 N ATOM 180 CD2 HIS A 13 10.264 1.653 4.022 1.00 32.34 C ATOM 181 CE1 HIS A 13 8.981 1.974 5.770 1.00 21.35 C ATOM 182 NE2 HIS A 13 10.050 1.329 5.339 1.00 4.21 N ATOM 0 H HIS A 13 7.996 3.995 0.065 1.00 34.15 H new ATOM 0 HA HIS A 13 8.500 1.377 1.339 1.00 13.40 H new ATOM 0 HB2 HIS A 13 9.972 3.391 1.848 1.00 24.43 H new ATOM 0 HB3 HIS A 13 8.563 4.170 2.542 1.00 24.43 H new ATOM 0 HD2 HIS A 13 11.062 1.285 3.394 1.00 32.34 H new ATOM 0 HE1 HIS A 13 8.568 1.918 6.766 1.00 21.35 H new ATOM 0 HE2 HIS A 13 10.623 0.694 5.894 1.00 4.21 H new ATOM 189 N CYS A 14 6.397 1.258 2.692 1.00 31.41 N ATOM 190 CA CYS A 14 5.078 1.081 3.288 1.00 10.24 C ATOM 191 C CYS A 14 5.086 -0.064 4.296 1.00 50.24 C ATOM 192 O CYS A 14 5.797 -1.053 4.122 1.00 1.54 O ATOM 193 CB CYS A 14 4.036 0.810 2.200 1.00 4.14 C ATOM 194 SG CYS A 14 4.542 -0.450 0.984 1.00 62.05 S ATOM 0 H CYS A 14 7.045 0.490 2.868 1.00 31.41 H new ATOM 0 HA CYS A 14 4.817 2.001 3.811 1.00 10.24 H new ATOM 0 HB2 CYS A 14 3.107 0.491 2.673 1.00 4.14 H new ATOM 0 HB3 CYS A 14 3.823 1.741 1.675 1.00 4.14 H new ATOM 198 N TYR A 15 4.291 0.079 5.350 1.00 63.22 N ATOM 199 CA TYR A 15 4.207 -0.941 6.389 1.00 52.43 C ATOM 200 C TYR A 15 3.149 -1.984 6.044 1.00 65.00 C ATOM 201 O TYR A 15 3.291 -3.162 6.374 1.00 64.51 O ATOM 202 CB TYR A 15 3.885 -0.299 7.739 1.00 54.43 C ATOM 203 CG TYR A 15 4.991 0.585 8.269 1.00 71.20 C ATOM 204 CD1 TYR A 15 6.147 0.036 8.811 1.00 24.45 C ATOM 205 CD2 TYR A 15 4.882 1.970 8.226 1.00 52.01 C ATOM 206 CE1 TYR A 15 7.160 0.840 9.298 1.00 55.55 C ATOM 207 CE2 TYR A 15 5.890 2.781 8.709 1.00 75.04 C ATOM 208 CZ TYR A 15 7.027 2.212 9.243 1.00 34.32 C ATOM 209 OH TYR A 15 8.034 3.016 9.726 1.00 52.33 O ATOM 0 H TYR A 15 3.695 0.892 5.508 1.00 63.22 H new ATOM 0 HA TYR A 15 5.175 -1.439 6.453 1.00 52.43 H new ATOM 0 HB2 TYR A 15 2.974 0.292 7.643 1.00 54.43 H new ATOM 0 HB3 TYR A 15 3.680 -1.085 8.466 1.00 54.43 H new ATOM 0 HD1 TYR A 15 6.256 -1.038 8.852 1.00 24.45 H new ATOM 0 HD2 TYR A 15 3.994 2.420 7.808 1.00 52.01 H new ATOM 0 HE1 TYR A 15 8.050 0.397 9.719 1.00 55.55 H new ATOM 0 HE2 TYR A 15 5.788 3.855 8.669 1.00 75.04 H new ATOM 0 HH TYR A 15 7.785 3.957 9.612 1.00 52.33 H new ATOM 218 N VAL A 16 2.087 -1.542 5.377 1.00 5.31 N ATOM 219 CA VAL A 16 1.005 -2.437 4.985 1.00 50.32 C ATOM 220 C VAL A 16 0.590 -2.196 3.537 1.00 14.41 C ATOM 221 O VAL A 16 1.097 -1.289 2.879 1.00 52.01 O ATOM 222 CB VAL A 16 -0.225 -2.263 5.896 1.00 40.21 C ATOM 223 CG1 VAL A 16 0.104 -2.674 7.322 1.00 22.04 C ATOM 224 CG2 VAL A 16 -0.725 -0.827 5.846 1.00 52.25 C ATOM 0 H VAL A 16 1.953 -0.570 5.097 1.00 5.31 H new ATOM 0 HA VAL A 16 1.383 -3.454 5.087 1.00 50.32 H new ATOM 0 HB VAL A 16 -1.021 -2.913 5.532 1.00 40.21 H new ATOM 0 HG11 VAL A 16 -0.777 -2.544 7.951 1.00 22.04 H new ATOM 0 HG12 VAL A 16 0.410 -3.720 7.338 1.00 22.04 H new ATOM 0 HG13 VAL A 16 0.915 -2.053 7.702 1.00 22.04 H new ATOM 0 HG21 VAL A 16 -1.594 -0.722 6.495 1.00 52.25 H new ATOM 0 HG22 VAL A 16 0.064 -0.155 6.184 1.00 52.25 H new ATOM 0 HG23 VAL A 16 -1.003 -0.574 4.823 1.00 52.25 H new ATOM 234 N ALA A 17 -0.336 -3.014 3.049 1.00 54.22 N ATOM 235 CA ALA A 17 -0.821 -2.889 1.680 1.00 71.23 C ATOM 236 C ALA A 17 -1.640 -1.616 1.503 1.00 11.43 C ATOM 237 O ALA A 17 -1.499 -0.909 0.505 1.00 13.55 O ATOM 238 CB ALA A 17 -1.648 -4.109 1.300 1.00 54.11 C ATOM 0 H ALA A 17 -0.766 -3.771 3.581 1.00 54.22 H new ATOM 0 HA ALA A 17 0.043 -2.829 1.018 1.00 71.23 H new ATOM 0 HB1 ALA A 17 -2.004 -4.002 0.275 1.00 54.11 H new ATOM 0 HB2 ALA A 17 -1.032 -5.005 1.379 1.00 54.11 H new ATOM 0 HB3 ALA A 17 -2.501 -4.194 1.973 1.00 54.11 H new ATOM 244 N ASP A 18 -2.497 -1.328 2.477 1.00 11.15 N ATOM 245 CA ASP A 18 -3.339 -0.139 2.427 1.00 13.30 C ATOM 246 C ASP A 18 -2.495 1.117 2.237 1.00 11.20 C ATOM 247 O ASP A 18 -2.922 2.070 1.586 1.00 54.21 O ATOM 248 CB ASP A 18 -4.168 -0.022 3.709 1.00 72.23 C ATOM 249 CG ASP A 18 -5.087 -1.210 3.913 1.00 15.13 C ATOM 250 OD1 ASP A 18 -5.216 -2.029 2.980 1.00 43.33 O ATOM 251 OD2 ASP A 18 -5.677 -1.321 5.009 1.00 72.10 O ATOM 0 H ASP A 18 -2.626 -1.902 3.310 1.00 11.15 H new ATOM 0 HA ASP A 18 -4.012 -0.235 1.575 1.00 13.30 H new ATOM 0 HB2 ASP A 18 -3.499 0.067 4.565 1.00 72.23 H new ATOM 0 HB3 ASP A 18 -4.762 0.891 3.672 1.00 72.23 H new ATOM 255 N GLU A 19 -1.296 1.111 2.811 1.00 44.21 N ATOM 256 CA GLU A 19 -0.393 2.252 2.705 1.00 70.24 C ATOM 257 C GLU A 19 -0.016 2.513 1.250 1.00 54.23 C ATOM 258 O GLU A 19 0.214 3.655 0.851 1.00 72.44 O ATOM 259 CB GLU A 19 0.869 2.010 3.535 1.00 3.45 C ATOM 260 CG GLU A 19 0.776 2.542 4.954 1.00 23.14 C ATOM 261 CD GLU A 19 0.587 4.046 5.002 1.00 31.23 C ATOM 262 OE1 GLU A 19 0.360 4.580 6.108 1.00 34.31 O ATOM 263 OE2 GLU A 19 0.666 4.689 3.935 1.00 21.53 O ATOM 0 H GLU A 19 -0.927 0.330 3.354 1.00 44.21 H new ATOM 0 HA GLU A 19 -0.910 3.130 3.091 1.00 70.24 H new ATOM 0 HB2 GLU A 19 1.071 0.939 3.570 1.00 3.45 H new ATOM 0 HB3 GLU A 19 1.717 2.478 3.036 1.00 3.45 H new ATOM 0 HG2 GLU A 19 -0.056 2.058 5.465 1.00 23.14 H new ATOM 0 HG3 GLU A 19 1.682 2.276 5.498 1.00 23.14 H new ATOM 268 N CYS A 20 0.047 1.446 0.460 1.00 12.33 N ATOM 269 CA CYS A 20 0.397 1.558 -0.950 1.00 35.21 C ATOM 270 C CYS A 20 -0.851 1.741 -1.809 1.00 41.05 C ATOM 271 O CYS A 20 -1.799 0.960 -1.721 1.00 32.13 O ATOM 272 CB CYS A 20 1.165 0.316 -1.407 1.00 53.00 C ATOM 273 SG CYS A 20 2.871 0.654 -1.951 1.00 4.22 S ATOM 0 H CYS A 20 -0.140 0.494 0.773 1.00 12.33 H new ATOM 0 HA CYS A 20 1.032 2.436 -1.071 1.00 35.21 H new ATOM 0 HB2 CYS A 20 1.192 -0.403 -0.588 1.00 53.00 H new ATOM 0 HB3 CYS A 20 0.620 -0.154 -2.226 1.00 53.00 H new ATOM 277 N CYS A 21 -0.845 2.779 -2.639 1.00 12.50 N ATOM 278 CA CYS A 21 -1.975 3.066 -3.513 1.00 4.44 C ATOM 279 C CYS A 21 -2.246 1.897 -4.455 1.00 32.03 C ATOM 280 O CYS A 21 -3.383 1.669 -4.869 1.00 13.43 O ATOM 281 CB CYS A 21 -1.711 4.337 -4.323 1.00 22.10 C ATOM 282 SG CYS A 21 -2.858 5.704 -3.956 1.00 13.22 S ATOM 0 H CYS A 21 -0.069 3.436 -2.724 1.00 12.50 H new ATOM 0 HA CYS A 21 -2.855 3.217 -2.888 1.00 4.44 H new ATOM 0 HB2 CYS A 21 -0.691 4.671 -4.132 1.00 22.10 H new ATOM 0 HB3 CYS A 21 -1.775 4.098 -5.385 1.00 22.10 H new ATOM 286 N SER A 22 -1.192 1.158 -4.791 1.00 34.32 N ATOM 287 CA SER A 22 -1.315 0.014 -5.686 1.00 4.02 C ATOM 288 C SER A 22 -1.754 -1.230 -4.922 1.00 60.11 C ATOM 289 O SER A 22 -2.204 -2.211 -5.514 1.00 73.30 O ATOM 290 CB SER A 22 0.016 -0.251 -6.394 1.00 64.11 C ATOM 291 OG SER A 22 -0.155 -1.134 -7.488 1.00 30.25 O ATOM 0 H SER A 22 -0.244 1.332 -4.457 1.00 34.32 H new ATOM 0 HA SER A 22 -2.075 0.247 -6.431 1.00 4.02 H new ATOM 0 HB2 SER A 22 0.438 0.690 -6.745 1.00 64.11 H new ATOM 0 HB3 SER A 22 0.729 -0.676 -5.688 1.00 64.11 H new ATOM 0 HG SER A 22 -0.934 -1.707 -7.327 1.00 30.25 H new ATOM 296 N LYS A 23 -1.620 -1.183 -3.600 1.00 41.13 N ATOM 297 CA LYS A 23 -2.003 -2.304 -2.752 1.00 41.04 C ATOM 298 C LYS A 23 -1.130 -3.524 -3.033 1.00 44.22 C ATOM 299 O LYS A 23 -1.632 -4.638 -3.174 1.00 31.24 O ATOM 300 CB LYS A 23 -3.476 -2.657 -2.971 1.00 71.41 C ATOM 301 CG LYS A 23 -4.410 -1.465 -2.866 1.00 25.51 C ATOM 302 CD LYS A 23 -5.313 -1.569 -1.649 1.00 62.54 C ATOM 303 CE LYS A 23 -6.393 -0.497 -1.663 1.00 63.21 C ATOM 304 NZ LYS A 23 -7.744 -1.072 -1.914 1.00 71.15 N ATOM 0 H LYS A 23 -1.249 -0.379 -3.094 1.00 41.13 H new ATOM 0 HA LYS A 23 -1.857 -2.006 -1.714 1.00 41.04 H new ATOM 0 HB2 LYS A 23 -3.589 -3.111 -3.955 1.00 71.41 H new ATOM 0 HB3 LYS A 23 -3.774 -3.407 -2.238 1.00 71.41 H new ATOM 0 HG2 LYS A 23 -3.825 -0.547 -2.808 1.00 25.51 H new ATOM 0 HG3 LYS A 23 -5.019 -1.399 -3.767 1.00 25.51 H new ATOM 0 HD2 LYS A 23 -5.778 -2.555 -1.622 1.00 62.54 H new ATOM 0 HD3 LYS A 23 -4.716 -1.474 -0.742 1.00 62.54 H new ATOM 0 HE2 LYS A 23 -6.394 0.029 -0.709 1.00 63.21 H new ATOM 0 HE3 LYS A 23 -6.163 0.240 -2.433 1.00 63.21 H new ATOM 0 HZ1 LYS A 23 -8.451 -0.309 -1.916 1.00 71.15 H new ATOM 0 HZ2 LYS A 23 -7.751 -1.553 -2.836 1.00 71.15 H new ATOM 0 HZ3 LYS A 23 -7.975 -1.756 -1.165 1.00 71.15 H new ATOM 314 N ARG A 24 0.178 -3.303 -3.112 1.00 21.34 N ATOM 315 CA ARG A 24 1.121 -4.383 -3.375 1.00 21.41 C ATOM 316 C ARG A 24 2.259 -4.372 -2.360 1.00 0.40 C ATOM 317 O ARG A 24 3.393 -4.731 -2.678 1.00 5.40 O ATOM 318 CB ARG A 24 1.686 -4.260 -4.792 1.00 31.31 C ATOM 319 CG ARG A 24 1.036 -5.205 -5.791 1.00 1.11 C ATOM 320 CD ARG A 24 1.256 -6.659 -5.405 1.00 22.03 C ATOM 321 NE ARG A 24 1.393 -7.521 -6.577 1.00 72.42 N ATOM 322 CZ ARG A 24 1.345 -8.847 -6.524 1.00 51.15 C ATOM 323 NH1 ARG A 24 1.165 -9.461 -5.362 1.00 0.15 N ATOM 324 NH2 ARG A 24 1.478 -9.562 -7.634 1.00 2.41 N ATOM 0 H ARG A 24 0.609 -2.386 -2.998 1.00 21.34 H new ATOM 0 HA ARG A 24 0.586 -5.328 -3.284 1.00 21.41 H new ATOM 0 HB2 ARG A 24 1.557 -3.234 -5.138 1.00 31.31 H new ATOM 0 HB3 ARG A 24 2.758 -4.455 -4.765 1.00 31.31 H new ATOM 0 HG2 ARG A 24 -0.033 -4.999 -5.846 1.00 1.11 H new ATOM 0 HG3 ARG A 24 1.447 -5.025 -6.785 1.00 1.11 H new ATOM 0 HD2 ARG A 24 2.152 -6.739 -4.789 1.00 22.03 H new ATOM 0 HD3 ARG A 24 0.419 -7.003 -4.797 1.00 22.03 H new ATOM 0 HE ARG A 24 1.533 -7.080 -7.486 1.00 72.42 H new ATOM 0 HH11 ARG A 24 1.063 -8.914 -4.507 1.00 0.15 H new ATOM 0 HH12 ARG A 24 1.128 -10.480 -5.324 1.00 0.15 H new ATOM 0 HH21 ARG A 24 1.617 -9.093 -8.529 1.00 2.41 H new ATOM 0 HH22 ARG A 24 1.441 -10.580 -7.592 1.00 2.41 H new ATOM 335 N CYS A 25 1.948 -3.959 -1.136 1.00 43.43 N ATOM 336 CA CYS A 25 2.943 -3.899 -0.072 1.00 42.23 C ATOM 337 C CYS A 25 3.032 -5.234 0.665 1.00 34.23 C ATOM 338 O CYS A 25 2.053 -5.977 0.746 1.00 13.14 O ATOM 339 CB CYS A 25 2.602 -2.781 0.914 1.00 20.11 C ATOM 340 SG CYS A 25 4.035 -2.138 1.835 1.00 35.53 S ATOM 0 H CYS A 25 1.014 -3.661 -0.856 1.00 43.43 H new ATOM 0 HA CYS A 25 3.911 -3.689 -0.526 1.00 42.23 H new ATOM 0 HB2 CYS A 25 2.136 -1.960 0.369 1.00 20.11 H new ATOM 0 HB3 CYS A 25 1.863 -3.151 1.625 1.00 20.11 H new ATOM 344 N LEU A 26 4.211 -5.529 1.202 1.00 72.20 N ATOM 345 CA LEU A 26 4.428 -6.773 1.933 1.00 55.12 C ATOM 346 C LEU A 26 5.140 -6.509 3.256 1.00 43.12 C ATOM 347 O LEU A 26 5.904 -5.552 3.381 1.00 44.04 O ATOM 348 CB LEU A 26 5.245 -7.749 1.085 1.00 32.20 C ATOM 349 CG LEU A 26 5.294 -9.193 1.586 1.00 51.14 C ATOM 350 CD1 LEU A 26 4.025 -9.936 1.201 1.00 41.23 C ATOM 351 CD2 LEU A 26 6.520 -9.907 1.036 1.00 33.40 C ATOM 0 H LEU A 26 5.031 -4.924 1.145 1.00 72.20 H new ATOM 0 HA LEU A 26 3.455 -7.215 2.148 1.00 55.12 H new ATOM 0 HB2 LEU A 26 4.838 -7.750 0.074 1.00 32.20 H new ATOM 0 HB3 LEU A 26 6.266 -7.374 1.017 1.00 32.20 H new ATOM 0 HG LEU A 26 5.365 -9.177 2.674 1.00 51.14 H new ATOM 0 HD11 LEU A 26 4.079 -10.962 1.566 1.00 41.23 H new ATOM 0 HD12 LEU A 26 3.163 -9.438 1.644 1.00 41.23 H new ATOM 0 HD13 LEU A 26 3.922 -9.942 0.116 1.00 41.23 H new ATOM 0 HD21 LEU A 26 6.539 -10.933 1.403 1.00 33.40 H new ATOM 0 HD22 LEU A 26 6.480 -9.912 -0.053 1.00 33.40 H new ATOM 0 HD23 LEU A 26 7.421 -9.388 1.364 1.00 33.40 H new ATOM 362 N PHE A 27 4.887 -7.365 4.239 1.00 74.42 N ATOM 363 CA PHE A 27 5.505 -7.227 5.552 1.00 12.34 C ATOM 364 C PHE A 27 7.009 -7.471 5.474 1.00 21.32 C ATOM 365 O PHE A 27 7.782 -6.908 6.250 1.00 65.24 O ATOM 366 CB PHE A 27 4.869 -8.202 6.545 1.00 52.45 C ATOM 367 CG PHE A 27 3.559 -7.721 7.103 1.00 34.22 C ATOM 368 CD1 PHE A 27 3.388 -7.565 8.469 1.00 21.20 C ATOM 369 CD2 PHE A 27 2.500 -7.426 6.260 1.00 13.42 C ATOM 370 CE1 PHE A 27 2.185 -7.122 8.984 1.00 44.41 C ATOM 371 CE2 PHE A 27 1.295 -6.983 6.770 1.00 22.04 C ATOM 372 CZ PHE A 27 1.137 -6.832 8.133 1.00 55.32 C ATOM 0 H PHE A 27 4.257 -8.163 4.151 1.00 74.42 H new ATOM 0 HA PHE A 27 5.338 -6.207 5.898 1.00 12.34 H new ATOM 0 HB2 PHE A 27 4.714 -9.161 6.051 1.00 52.45 H new ATOM 0 HB3 PHE A 27 5.563 -8.375 7.367 1.00 52.45 H new ATOM 0 HD1 PHE A 27 4.204 -7.792 9.139 1.00 21.20 H new ATOM 0 HD2 PHE A 27 2.618 -7.544 5.193 1.00 13.42 H new ATOM 0 HE1 PHE A 27 2.064 -7.003 10.051 1.00 44.41 H new ATOM 0 HE2 PHE A 27 0.477 -6.755 6.103 1.00 22.04 H new ATOM 0 HZ PHE A 27 0.195 -6.487 8.533 1.00 55.32 H new ATOM 381 N TYR A 28 7.417 -8.317 4.533 1.00 24.15 N ATOM 382 CA TYR A 28 8.827 -8.640 4.355 1.00 42.22 C ATOM 383 C TYR A 28 9.506 -7.626 3.439 1.00 64.32 C ATOM 384 O TYR A 28 10.556 -7.078 3.772 1.00 52.42 O ATOM 385 CB TYR A 28 8.980 -10.048 3.779 1.00 43.05 C ATOM 386 CG TYR A 28 8.487 -11.138 4.704 1.00 43.42 C ATOM 387 CD1 TYR A 28 9.317 -11.676 5.679 1.00 4.24 C ATOM 388 CD2 TYR A 28 7.192 -11.630 4.602 1.00 65.43 C ATOM 389 CE1 TYR A 28 8.872 -12.672 6.527 1.00 31.12 C ATOM 390 CE2 TYR A 28 6.738 -12.625 5.445 1.00 14.24 C ATOM 391 CZ TYR A 28 7.581 -13.143 6.406 1.00 71.23 C ATOM 392 OH TYR A 28 7.132 -14.135 7.247 1.00 4.41 O ATOM 0 H TYR A 28 6.790 -8.791 3.882 1.00 24.15 H new ATOM 0 HA TYR A 28 9.310 -8.600 5.332 1.00 42.22 H new ATOM 0 HB2 TYR A 28 8.434 -10.108 2.838 1.00 43.05 H new ATOM 0 HB3 TYR A 28 10.031 -10.225 3.550 1.00 43.05 H new ATOM 0 HD1 TYR A 28 10.328 -11.309 5.776 1.00 4.24 H new ATOM 0 HD2 TYR A 28 6.529 -11.227 3.851 1.00 65.43 H new ATOM 0 HE1 TYR A 28 9.531 -13.079 7.280 1.00 31.12 H new ATOM 0 HE2 TYR A 28 5.728 -12.996 5.352 1.00 14.24 H new ATOM 0 HH TYR A 28 6.201 -14.351 7.030 1.00 4.41 H new ATOM 401 N ALA A 29 8.898 -7.384 2.282 1.00 61.12 N ATOM 402 CA ALA A 29 9.441 -6.435 1.318 1.00 21.34 C ATOM 403 C ALA A 29 9.360 -5.007 1.847 1.00 24.31 C ATOM 404 O ALA A 29 10.288 -4.218 1.673 1.00 43.14 O ATOM 405 CB ALA A 29 8.705 -6.551 -0.009 1.00 2.14 C ATOM 0 H ALA A 29 8.029 -7.832 1.990 1.00 61.12 H new ATOM 0 HA ALA A 29 10.492 -6.677 1.160 1.00 21.34 H new ATOM 0 HB1 ALA A 29 9.121 -5.837 -0.719 1.00 2.14 H new ATOM 0 HB2 ALA A 29 8.819 -7.561 -0.401 1.00 2.14 H new ATOM 0 HB3 ALA A 29 7.647 -6.338 0.142 1.00 2.14 H new ATOM 411 N ALA A 30 8.245 -4.683 2.493 1.00 71.15 N ATOM 412 CA ALA A 30 8.045 -3.350 3.048 1.00 3.03 C ATOM 413 C ALA A 30 8.044 -2.292 1.950 1.00 12.05 C ATOM 414 O ALA A 30 8.079 -1.093 2.228 1.00 32.52 O ATOM 415 CB ALA A 30 9.117 -3.042 4.081 1.00 72.24 C ATOM 0 H ALA A 30 7.467 -5.325 2.645 1.00 71.15 H new ATOM 0 HA ALA A 30 7.070 -3.329 3.536 1.00 3.03 H new ATOM 0 HB1 ALA A 30 8.955 -2.043 4.487 1.00 72.24 H new ATOM 0 HB2 ALA A 30 9.066 -3.774 4.887 1.00 72.24 H new ATOM 0 HB3 ALA A 30 10.099 -3.087 3.611 1.00 72.24 H new ATOM 421 N LYS A 31 8.006 -2.743 0.701 1.00 34.24 N ATOM 422 CA LYS A 31 8.001 -1.835 -0.440 1.00 22.22 C ATOM 423 C LYS A 31 7.076 -2.348 -1.540 1.00 22.40 C ATOM 424 O LYS A 31 7.029 -3.547 -1.817 1.00 1.32 O ATOM 425 CB LYS A 31 9.419 -1.666 -0.990 1.00 4.22 C ATOM 426 CG LYS A 31 9.460 -1.164 -2.423 1.00 12.42 C ATOM 427 CD LYS A 31 9.542 -2.313 -3.415 1.00 61.02 C ATOM 428 CE LYS A 31 10.962 -2.845 -3.535 1.00 62.44 C ATOM 429 NZ LYS A 31 11.372 -3.010 -4.958 1.00 3.33 N ATOM 0 H LYS A 31 7.978 -3.732 0.453 1.00 34.24 H new ATOM 0 HA LYS A 31 7.632 -0.867 -0.100 1.00 22.22 H new ATOM 0 HB2 LYS A 31 9.966 -0.970 -0.354 1.00 4.22 H new ATOM 0 HB3 LYS A 31 9.938 -2.623 -0.934 1.00 4.22 H new ATOM 0 HG2 LYS A 31 8.570 -0.569 -2.627 1.00 12.42 H new ATOM 0 HG3 LYS A 31 10.319 -0.507 -2.555 1.00 12.42 H new ATOM 0 HD2 LYS A 31 8.877 -3.116 -3.099 1.00 61.02 H new ATOM 0 HD3 LYS A 31 9.194 -1.977 -4.392 1.00 61.02 H new ATOM 0 HE2 LYS A 31 11.649 -2.162 -3.035 1.00 62.44 H new ATOM 0 HE3 LYS A 31 11.036 -3.804 -3.022 1.00 62.44 H new ATOM 0 HZ1 LYS A 31 12.345 -3.374 -4.999 1.00 3.33 H new ATOM 0 HZ2 LYS A 31 10.731 -3.681 -5.428 1.00 3.33 H new ATOM 0 HZ3 LYS A 31 11.326 -2.090 -5.441 1.00 3.33 H new ATOM 439 N CYS A 32 6.342 -1.433 -2.165 1.00 14.43 N ATOM 440 CA CYS A 32 5.419 -1.793 -3.234 1.00 55.04 C ATOM 441 C CYS A 32 6.121 -2.628 -4.301 1.00 42.15 C ATOM 442 O CYS A 32 7.009 -2.140 -5.002 1.00 65.14 O ATOM 443 CB CYS A 32 4.823 -0.533 -3.867 1.00 44.43 C ATOM 444 SG CYS A 32 3.021 -0.373 -3.649 1.00 21.24 S ATOM 0 H CYS A 32 6.369 -0.436 -1.949 1.00 14.43 H new ATOM 0 HA CYS A 32 4.616 -2.390 -2.801 1.00 55.04 H new ATOM 0 HB2 CYS A 32 5.310 0.342 -3.436 1.00 44.43 H new ATOM 0 HB3 CYS A 32 5.051 -0.532 -4.933 1.00 44.43 H new ATOM 448 N VAL A 33 5.717 -3.888 -4.419 1.00 0.54 N ATOM 449 CA VAL A 33 6.306 -4.791 -5.400 1.00 35.11 C ATOM 450 C VAL A 33 5.269 -5.245 -6.422 1.00 1.55 C ATOM 451 O VAL A 33 4.160 -5.640 -6.061 1.00 55.23 O ATOM 452 CB VAL A 33 6.923 -6.030 -4.725 1.00 31.33 C ATOM 453 CG1 VAL A 33 8.301 -5.705 -4.170 1.00 71.52 C ATOM 454 CG2 VAL A 33 6.006 -6.550 -3.628 1.00 3.21 C ATOM 0 H VAL A 33 4.984 -4.307 -3.847 1.00 0.54 H new ATOM 0 HA VAL A 33 7.093 -4.235 -5.908 1.00 35.11 H new ATOM 0 HB VAL A 33 7.036 -6.813 -5.475 1.00 31.33 H new ATOM 0 HG11 VAL A 33 8.721 -6.592 -3.697 1.00 71.52 H new ATOM 0 HG12 VAL A 33 8.953 -5.383 -4.982 1.00 71.52 H new ATOM 0 HG13 VAL A 33 8.217 -4.906 -3.433 1.00 71.52 H new ATOM 0 HG21 VAL A 33 6.457 -7.426 -3.161 1.00 3.21 H new ATOM 0 HG22 VAL A 33 5.860 -5.773 -2.877 1.00 3.21 H new ATOM 0 HG23 VAL A 33 5.043 -6.824 -4.058 1.00 3.21 H new ATOM 464 N SER A 34 5.636 -5.186 -7.697 1.00 34.41 N ATOM 465 CA SER A 34 4.736 -5.588 -8.772 1.00 1.31 C ATOM 466 C SER A 34 4.211 -7.002 -8.539 1.00 14.03 C ATOM 467 O SER A 34 4.952 -7.888 -8.119 1.00 14.13 O ATOM 468 CB SER A 34 5.454 -5.514 -10.121 1.00 75.31 C ATOM 469 OG SER A 34 4.953 -6.490 -11.018 1.00 52.24 O ATOM 0 H SER A 34 6.551 -4.864 -8.012 1.00 34.41 H new ATOM 0 HA SER A 34 3.890 -4.901 -8.781 1.00 1.31 H new ATOM 0 HB2 SER A 34 5.326 -4.520 -10.551 1.00 75.31 H new ATOM 0 HB3 SER A 34 6.524 -5.663 -9.976 1.00 75.31 H new ATOM 0 HG SER A 34 5.426 -6.422 -11.873 1.00 52.24 H new