USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=8 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 :FLIP amide:sc= 0.848 F(o=0,f=0.85) USER MOD Single : A 8 LYS NZ :NH3+ -155:sc= -0.526 (180deg=-1.58!) 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=-0.025) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -31:sc= 0.0271 USER MOD Single : A 23 LYS NZ :NH3+ -119:sc= 0.187 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -143:sc= -0.0102 (180deg=-0.787) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 75 N GLN A 6 -0.368 10.069 -6.359 1.00 43.01 N ATOM 76 CA GLN A 6 -0.012 8.711 -5.963 1.00 41.20 C ATOM 77 C GLN A 6 0.430 8.669 -4.504 1.00 73.21 C ATOM 78 O GLN A 6 1.000 9.630 -3.988 1.00 30.24 O ATOM 79 CB GLN A 6 1.101 8.170 -6.862 1.00 64.51 C ATOM 80 CG GLN A 6 2.334 9.058 -6.905 1.00 0.03 C ATOM 81 CD GLN A 6 2.446 9.841 -8.198 1.00 2.42 C ATOM 82 OE1 GLN A 6 3.541 9.638 -8.920 1.00 32.32 O flip ATOM 83 NE2 GLN A 6 1.557 10.620 -8.544 1.00 71.04 N flip ATOM 0 HA GLN A 6 -0.896 8.083 -6.074 1.00 41.20 H new ATOM 0 HB2 GLN A 6 1.389 7.179 -6.512 1.00 64.51 H new ATOM 0 HB3 GLN A 6 0.714 8.051 -7.874 1.00 64.51 H new ATOM 0 HG2 GLN A 6 2.306 9.753 -6.066 1.00 0.03 H new ATOM 0 HG3 GLN A 6 3.225 8.442 -6.779 1.00 0.03 H new ATOM 0 HE21 GLN A 6 0.732 10.745 -7.958 1.00 71.04 H new ATOM 0 HE22 GLN A 6 1.646 11.140 -9.417 1.00 71.04 H new ATOM 90 N CYS A 7 0.164 7.547 -3.843 1.00 60.03 N ATOM 91 CA CYS A 7 0.535 7.377 -2.443 1.00 74.31 C ATOM 92 C CYS A 7 1.916 6.744 -2.318 1.00 41.34 C ATOM 93 O CYS A 7 2.796 7.273 -1.639 1.00 64.53 O ATOM 94 CB CYS A 7 -0.503 6.513 -1.721 1.00 2.41 C ATOM 95 SG CYS A 7 -2.225 6.867 -2.195 1.00 33.30 S ATOM 0 H CYS A 7 -0.307 6.742 -4.255 1.00 60.03 H new ATOM 0 HA CYS A 7 0.565 8.363 -1.979 1.00 74.31 H new ATOM 0 HB2 CYS A 7 -0.290 5.463 -1.924 1.00 2.41 H new ATOM 0 HB3 CYS A 7 -0.396 6.658 -0.646 1.00 2.41 H new ATOM 99 N LYS A 8 2.102 5.606 -2.980 1.00 50.45 N ATOM 100 CA LYS A 8 3.376 4.899 -2.946 1.00 14.15 C ATOM 101 C LYS A 8 3.488 3.921 -4.112 1.00 2.44 C ATOM 102 O LYS A 8 2.880 2.850 -4.097 1.00 25.42 O ATOM 103 CB LYS A 8 3.533 4.150 -1.621 1.00 45.25 C ATOM 104 CG LYS A 8 4.150 4.991 -0.516 1.00 75.25 C ATOM 105 CD LYS A 8 3.115 5.397 0.520 1.00 73.21 C ATOM 106 CE LYS A 8 3.405 4.770 1.875 1.00 61.44 C ATOM 107 NZ LYS A 8 2.445 5.230 2.916 1.00 64.31 N ATOM 0 H LYS A 8 1.385 5.154 -3.547 1.00 50.45 H new ATOM 0 HA LYS A 8 4.174 5.636 -3.036 1.00 14.15 H new ATOM 0 HB2 LYS A 8 2.555 3.797 -1.294 1.00 45.25 H new ATOM 0 HB3 LYS A 8 4.152 3.268 -1.783 1.00 45.25 H new ATOM 0 HG2 LYS A 8 4.949 4.429 -0.033 1.00 75.25 H new ATOM 0 HG3 LYS A 8 4.604 5.883 -0.947 1.00 75.25 H new ATOM 0 HD2 LYS A 8 3.102 6.483 0.616 1.00 73.21 H new ATOM 0 HD3 LYS A 8 2.124 5.095 0.183 1.00 73.21 H new ATOM 0 HE2 LYS A 8 3.356 3.684 1.791 1.00 61.44 H new ATOM 0 HE3 LYS A 8 4.421 5.021 2.181 1.00 61.44 H new ATOM 0 HZ1 LYS A 8 2.885 5.148 3.855 1.00 64.31 H new ATOM 0 HZ2 LYS A 8 2.190 6.222 2.738 1.00 64.31 H new ATOM 0 HZ3 LYS A 8 1.589 4.641 2.883 1.00 64.31 H new ATOM 117 N LYS A 9 4.269 4.295 -5.120 1.00 61.20 N ATOM 118 CA LYS A 9 4.462 3.450 -6.291 1.00 45.51 C ATOM 119 C LYS A 9 5.515 2.380 -6.023 1.00 53.34 C ATOM 120 O LYS A 9 5.985 2.228 -4.895 1.00 41.01 O ATOM 121 CB LYS A 9 4.879 4.299 -7.494 1.00 23.31 C ATOM 122 CG LYS A 9 3.915 5.433 -7.801 1.00 74.25 C ATOM 123 CD LYS A 9 3.510 5.440 -9.266 1.00 43.40 C ATOM 124 CE LYS A 9 2.618 4.253 -9.601 1.00 12.14 C ATOM 125 NZ LYS A 9 1.829 4.487 -10.842 1.00 0.04 N ATOM 0 H LYS A 9 4.778 5.178 -5.149 1.00 61.20 H new ATOM 0 HA LYS A 9 3.516 2.956 -6.511 1.00 45.51 H new ATOM 0 HB2 LYS A 9 5.869 4.715 -7.309 1.00 23.31 H new ATOM 0 HB3 LYS A 9 4.962 3.656 -8.370 1.00 23.31 H new ATOM 0 HG2 LYS A 9 3.026 5.335 -7.177 1.00 74.25 H new ATOM 0 HG3 LYS A 9 4.380 6.386 -7.547 1.00 74.25 H new ATOM 0 HD2 LYS A 9 2.986 6.368 -9.496 1.00 43.40 H new ATOM 0 HD3 LYS A 9 4.402 5.415 -9.892 1.00 43.40 H new ATOM 0 HE2 LYS A 9 3.232 3.360 -9.723 1.00 12.14 H new ATOM 0 HE3 LYS A 9 1.940 4.062 -8.770 1.00 12.14 H new ATOM 0 HZ1 LYS A 9 1.234 3.657 -11.037 1.00 0.04 H new ATOM 0 HZ2 LYS A 9 1.225 5.324 -10.717 1.00 0.04 H new ATOM 0 HZ3 LYS A 9 2.476 4.644 -11.641 1.00 0.04 H new ATOM 135 N ILE A 10 5.881 1.641 -7.065 1.00 40.30 N ATOM 136 CA ILE A 10 6.880 0.586 -6.941 1.00 72.53 C ATOM 137 C ILE A 10 8.225 1.153 -6.497 1.00 23.42 C ATOM 138 O ILE A 10 8.801 2.009 -7.167 1.00 32.55 O ATOM 139 CB ILE A 10 7.067 -0.170 -8.269 1.00 11.12 C ATOM 140 CG1 ILE A 10 5.723 -0.698 -8.774 1.00 12.50 C ATOM 141 CG2 ILE A 10 8.058 -1.311 -8.092 1.00 24.13 C ATOM 142 CD1 ILE A 10 5.010 -1.588 -7.780 1.00 50.10 C ATOM 0 H ILE A 10 5.501 1.753 -8.005 1.00 40.30 H new ATOM 0 HA ILE A 10 6.514 -0.109 -6.185 1.00 72.53 H new ATOM 0 HB ILE A 10 7.466 0.521 -9.011 1.00 11.12 H new ATOM 0 HG12 ILE A 10 5.079 0.147 -9.020 1.00 12.50 H new ATOM 0 HG13 ILE A 10 5.884 -1.255 -9.697 1.00 12.50 H new ATOM 0 HG21 ILE A 10 8.180 -1.837 -9.039 1.00 24.13 H new ATOM 0 HG22 ILE A 10 9.020 -0.911 -7.772 1.00 24.13 H new ATOM 0 HG23 ILE A 10 7.684 -2.004 -7.338 1.00 24.13 H new ATOM 0 HD11 ILE A 10 4.065 -1.925 -8.206 1.00 50.10 H new ATOM 0 HD12 ILE A 10 5.634 -2.452 -7.552 1.00 50.10 H new ATOM 0 HD13 ILE A 10 4.816 -1.029 -6.865 1.00 50.10 H new ATOM 153 N GLY A 11 8.719 0.669 -5.362 1.00 3.24 N ATOM 154 CA GLY A 11 9.993 1.136 -4.848 1.00 50.44 C ATOM 155 C GLY A 11 9.834 2.071 -3.666 1.00 32.53 C ATOM 156 O GLY A 11 10.818 2.588 -3.140 1.00 22.21 O ATOM 0 H GLY A 11 8.259 -0.039 -4.789 1.00 3.24 H new ATOM 0 HA2 GLY A 11 10.597 0.279 -4.551 1.00 50.44 H new ATOM 0 HA3 GLY A 11 10.536 1.649 -5.642 1.00 50.44 H new ATOM 160 N GLU A 12 8.591 2.287 -3.248 1.00 11.04 N ATOM 161 CA GLU A 12 8.307 3.168 -2.121 1.00 72.23 C ATOM 162 C GLU A 12 8.302 2.389 -0.810 1.00 10.32 C ATOM 163 O GLU A 12 8.431 1.164 -0.801 1.00 45.23 O ATOM 164 CB GLU A 12 6.958 3.865 -2.317 1.00 14.51 C ATOM 165 CG GLU A 12 6.946 4.854 -3.470 1.00 22.04 C ATOM 166 CD GLU A 12 8.243 5.632 -3.585 1.00 61.32 C ATOM 167 OE1 GLU A 12 8.859 5.601 -4.671 1.00 30.33 O ATOM 168 OE2 GLU A 12 8.642 6.272 -2.590 1.00 54.22 O ATOM 0 H GLU A 12 7.765 1.865 -3.672 1.00 11.04 H new ATOM 0 HA GLU A 12 9.094 3.921 -2.074 1.00 72.23 H new ATOM 0 HB2 GLU A 12 6.190 3.111 -2.489 1.00 14.51 H new ATOM 0 HB3 GLU A 12 6.692 4.388 -1.398 1.00 14.51 H new ATOM 0 HG2 GLU A 12 6.764 4.318 -4.402 1.00 22.04 H new ATOM 0 HG3 GLU A 12 6.119 5.551 -3.337 1.00 22.04 H new ATOM 173 N HIS A 13 8.156 3.109 0.299 1.00 34.15 N ATOM 174 CA HIS A 13 8.136 2.485 1.618 1.00 13.40 C ATOM 175 C HIS A 13 6.711 2.402 2.157 1.00 24.02 C ATOM 176 O HIS A 13 5.906 3.313 1.959 1.00 41.11 O ATOM 177 CB HIS A 13 9.015 3.272 2.590 1.00 24.43 C ATOM 178 CG HIS A 13 9.269 2.555 3.881 1.00 65.33 C ATOM 179 ND1 HIS A 13 8.466 2.701 4.992 1.00 41.43 N ATOM 180 CD2 HIS A 13 10.242 1.683 4.234 1.00 32.34 C ATOM 181 CE1 HIS A 13 8.935 1.950 5.973 1.00 21.35 C ATOM 182 NE2 HIS A 13 10.013 1.322 5.539 1.00 4.21 N ATOM 0 H HIS A 13 8.050 4.123 0.310 1.00 34.15 H new ATOM 0 HA HIS A 13 8.529 1.473 1.521 1.00 13.40 H new ATOM 0 HB2 HIS A 13 9.969 3.489 2.110 1.00 24.43 H new ATOM 0 HB3 HIS A 13 8.540 4.230 2.803 1.00 24.43 H new ATOM 0 HD2 HIS A 13 11.049 1.336 3.606 1.00 32.34 H new ATOM 0 HE1 HIS A 13 8.509 1.864 6.962 1.00 21.35 H new ATOM 0 HE2 HIS A 13 10.582 0.675 6.084 1.00 4.21 H new ATOM 189 N CYS A 14 6.404 1.303 2.840 1.00 31.41 N ATOM 190 CA CYS A 14 5.076 1.099 3.406 1.00 10.24 C ATOM 191 C CYS A 14 5.077 -0.070 4.386 1.00 50.24 C ATOM 192 O CYS A 14 5.798 -1.051 4.198 1.00 1.54 O ATOM 193 CB CYS A 14 4.058 0.846 2.294 1.00 4.14 C ATOM 194 SG CYS A 14 4.593 -0.384 1.060 1.00 62.05 S ATOM 0 H CYS A 14 7.058 0.540 3.015 1.00 31.41 H new ATOM 0 HA CYS A 14 4.796 2.003 3.946 1.00 10.24 H new ATOM 0 HB2 CYS A 14 3.122 0.512 2.742 1.00 4.14 H new ATOM 0 HB3 CYS A 14 3.850 1.788 1.786 1.00 4.14 H new ATOM 198 N TYR A 15 4.266 0.041 5.432 1.00 63.22 N ATOM 199 CA TYR A 15 4.174 -1.006 6.442 1.00 52.43 C ATOM 200 C TYR A 15 3.126 -2.046 6.057 1.00 65.00 C ATOM 201 O TYR A 15 3.270 -3.230 6.357 1.00 64.51 O ATOM 202 CB TYR A 15 3.830 -0.400 7.804 1.00 54.43 C ATOM 203 CG TYR A 15 4.930 0.466 8.376 1.00 71.20 C ATOM 204 CD1 TYR A 15 4.799 1.848 8.424 1.00 24.45 C ATOM 205 CD2 TYR A 15 6.101 -0.098 8.868 1.00 52.01 C ATOM 206 CE1 TYR A 15 5.800 2.644 8.945 1.00 55.55 C ATOM 207 CE2 TYR A 15 7.108 0.690 9.392 1.00 75.04 C ATOM 208 CZ TYR A 15 6.953 2.060 9.428 1.00 34.32 C ATOM 209 OH TYR A 15 7.954 2.848 9.949 1.00 52.33 O ATOM 0 H TYR A 15 3.663 0.846 5.603 1.00 63.22 H new ATOM 0 HA TYR A 15 5.143 -1.500 6.505 1.00 52.43 H new ATOM 0 HB2 TYR A 15 2.922 0.196 7.708 1.00 54.43 H new ATOM 0 HB3 TYR A 15 3.611 -1.205 8.506 1.00 54.43 H new ATOM 0 HD1 TYR A 15 3.898 2.308 8.047 1.00 24.45 H new ATOM 0 HD2 TYR A 15 6.226 -1.170 8.840 1.00 52.01 H new ATOM 0 HE1 TYR A 15 5.681 3.717 8.974 1.00 55.55 H new ATOM 0 HE2 TYR A 15 8.011 0.236 9.771 1.00 75.04 H new ATOM 0 HH TYR A 15 8.696 2.281 10.246 1.00 52.33 H new ATOM 218 N VAL A 16 2.070 -1.592 5.388 1.00 5.31 N ATOM 219 CA VAL A 16 0.998 -2.481 4.959 1.00 50.32 C ATOM 220 C VAL A 16 0.601 -2.205 3.513 1.00 14.41 C ATOM 221 O VAL A 16 1.111 -1.278 2.884 1.00 52.01 O ATOM 222 CB VAL A 16 -0.246 -2.335 5.857 1.00 40.21 C ATOM 223 CG1 VAL A 16 0.024 -2.909 7.240 1.00 22.04 C ATOM 224 CG2 VAL A 16 -0.668 -0.877 5.949 1.00 52.25 C ATOM 0 H VAL A 16 1.935 -0.614 5.132 1.00 5.31 H new ATOM 0 HA VAL A 16 1.379 -3.499 5.041 1.00 50.32 H new ATOM 0 HB VAL A 16 -1.065 -2.899 5.409 1.00 40.21 H new ATOM 0 HG11 VAL A 16 -0.865 -2.797 7.860 1.00 22.04 H new ATOM 0 HG12 VAL A 16 0.275 -3.966 7.153 1.00 22.04 H new ATOM 0 HG13 VAL A 16 0.856 -2.375 7.699 1.00 22.04 H new ATOM 0 HG21 VAL A 16 -1.548 -0.792 6.587 1.00 52.25 H new ATOM 0 HG22 VAL A 16 0.146 -0.289 6.373 1.00 52.25 H new ATOM 0 HG23 VAL A 16 -0.905 -0.503 4.953 1.00 52.25 H new ATOM 234 N ALA A 17 -0.313 -3.017 2.990 1.00 54.22 N ATOM 235 CA ALA A 17 -0.780 -2.859 1.619 1.00 71.23 C ATOM 236 C ALA A 17 -1.605 -1.586 1.463 1.00 11.43 C ATOM 237 O ALA A 17 -1.454 -0.853 0.485 1.00 13.55 O ATOM 238 CB ALA A 17 -1.594 -4.073 1.195 1.00 54.11 C ATOM 0 H ALA A 17 -0.744 -3.791 3.496 1.00 54.22 H new ATOM 0 HA ALA A 17 0.093 -2.777 0.972 1.00 71.23 H new ATOM 0 HB1 ALA A 17 -1.936 -3.941 0.169 1.00 54.11 H new ATOM 0 HB2 ALA A 17 -0.974 -4.967 1.259 1.00 54.11 H new ATOM 0 HB3 ALA A 17 -2.456 -4.181 1.854 1.00 54.11 H new ATOM 244 N ASP A 18 -2.476 -1.330 2.431 1.00 11.15 N ATOM 245 CA ASP A 18 -3.326 -0.144 2.401 1.00 13.30 C ATOM 246 C ASP A 18 -2.487 1.122 2.254 1.00 11.20 C ATOM 247 O ASP A 18 -2.910 2.087 1.620 1.00 54.21 O ATOM 248 CB ASP A 18 -4.172 -0.065 3.672 1.00 72.23 C ATOM 249 CG ASP A 18 -5.655 -0.207 3.391 1.00 15.13 C ATOM 250 OD1 ASP A 18 -6.458 0.440 4.095 1.00 43.33 O ATOM 251 OD2 ASP A 18 -6.013 -0.966 2.466 1.00 72.10 O ATOM 0 H ASP A 18 -2.613 -1.927 3.247 1.00 11.15 H new ATOM 0 HA ASP A 18 -3.987 -0.222 1.538 1.00 13.30 H new ATOM 0 HB2 ASP A 18 -3.859 -0.849 4.362 1.00 72.23 H new ATOM 0 HB3 ASP A 18 -3.989 0.888 4.168 1.00 72.23 H new ATOM 255 N GLU A 19 -1.296 1.108 2.845 1.00 44.21 N ATOM 256 CA GLU A 19 -0.399 2.255 2.780 1.00 70.24 C ATOM 257 C GLU A 19 -0.001 2.556 1.338 1.00 54.23 C ATOM 258 O GLU A 19 0.226 3.709 0.972 1.00 72.44 O ATOM 259 CB GLU A 19 0.852 2.002 3.624 1.00 3.45 C ATOM 260 CG GLU A 19 0.721 2.467 5.064 1.00 23.14 C ATOM 261 CD GLU A 19 1.641 3.628 5.388 1.00 31.23 C ATOM 262 OE1 GLU A 19 2.873 3.458 5.271 1.00 34.31 O ATOM 263 OE2 GLU A 19 1.131 4.706 5.758 1.00 21.53 O ATOM 0 H GLU A 19 -0.931 0.316 3.373 1.00 44.21 H new ATOM 0 HA GLU A 19 -0.929 3.120 3.179 1.00 70.24 H new ATOM 0 HB2 GLU A 19 1.076 0.935 3.615 1.00 3.45 H new ATOM 0 HB3 GLU A 19 1.699 2.510 3.163 1.00 3.45 H new ATOM 0 HG2 GLU A 19 -0.311 2.762 5.254 1.00 23.14 H new ATOM 0 HG3 GLU A 19 0.943 1.635 5.732 1.00 23.14 H new ATOM 268 N CYS A 20 0.080 1.509 0.523 1.00 12.33 N ATOM 269 CA CYS A 20 0.451 1.657 -0.878 1.00 35.21 C ATOM 270 C CYS A 20 -0.786 1.859 -1.750 1.00 41.05 C ATOM 271 O CYS A 20 -1.731 1.071 -1.696 1.00 32.13 O ATOM 272 CB CYS A 20 1.229 0.429 -1.355 1.00 53.00 C ATOM 273 SG CYS A 20 2.942 0.786 -1.864 1.00 4.22 S ATOM 0 H CYS A 20 -0.107 0.548 0.810 1.00 12.33 H new ATOM 0 HA CYS A 20 1.086 2.538 -0.968 1.00 35.21 H new ATOM 0 HB2 CYS A 20 1.246 -0.311 -0.555 1.00 53.00 H new ATOM 0 HB3 CYS A 20 0.698 -0.021 -2.194 1.00 53.00 H new ATOM 277 N CYS A 21 -0.772 2.919 -2.552 1.00 12.50 N ATOM 278 CA CYS A 21 -1.890 3.225 -3.434 1.00 4.44 C ATOM 279 C CYS A 21 -2.143 2.079 -4.411 1.00 32.03 C ATOM 280 O CYS A 21 -3.272 1.859 -4.848 1.00 13.43 O ATOM 281 CB CYS A 21 -1.619 4.517 -4.206 1.00 22.10 C ATOM 282 SG CYS A 21 -2.778 5.870 -3.823 1.00 13.22 S ATOM 0 H CYS A 21 0.003 3.580 -2.608 1.00 12.50 H new ATOM 0 HA CYS A 21 -2.780 3.357 -2.818 1.00 4.44 H new ATOM 0 HB2 CYS A 21 -0.604 4.850 -3.990 1.00 22.10 H new ATOM 0 HB3 CYS A 21 -1.665 4.306 -5.274 1.00 22.10 H new ATOM 286 N SER A 22 -1.082 1.353 -4.748 1.00 34.32 N ATOM 287 CA SER A 22 -1.187 0.232 -5.676 1.00 4.02 C ATOM 288 C SER A 22 -1.630 -1.034 -4.949 1.00 60.11 C ATOM 289 O SER A 22 -2.067 -2.002 -5.573 1.00 73.30 O ATOM 290 CB SER A 22 0.155 -0.009 -6.371 1.00 64.11 C ATOM 291 OG SER A 22 0.037 -1.004 -7.373 1.00 30.25 O ATOM 0 H SER A 22 -0.141 1.520 -4.393 1.00 34.32 H new ATOM 0 HA SER A 22 -1.937 0.482 -6.426 1.00 4.02 H new ATOM 0 HB2 SER A 22 0.510 0.920 -6.816 1.00 64.11 H new ATOM 0 HB3 SER A 22 0.899 -0.315 -5.636 1.00 64.11 H new ATOM 0 HG SER A 22 -0.655 -1.648 -7.115 1.00 30.25 H new ATOM 296 N LYS A 23 -1.514 -1.021 -3.625 1.00 41.13 N ATOM 297 CA LYS A 23 -1.903 -2.166 -2.811 1.00 41.04 C ATOM 298 C LYS A 23 -1.020 -3.373 -3.112 1.00 44.22 C ATOM 299 O LYS A 23 -1.512 -4.487 -3.288 1.00 31.24 O ATOM 300 CB LYS A 23 -3.371 -2.521 -3.061 1.00 71.41 C ATOM 301 CG LYS A 23 -4.313 -1.335 -2.939 1.00 25.51 C ATOM 302 CD LYS A 23 -5.232 -1.475 -1.737 1.00 62.54 C ATOM 303 CE LYS A 23 -6.314 -0.407 -1.736 1.00 63.21 C ATOM 304 NZ LYS A 23 -6.763 -0.073 -0.356 1.00 71.15 N ATOM 0 H LYS A 23 -1.153 -0.229 -3.093 1.00 41.13 H new ATOM 0 HA LYS A 23 -1.774 -1.895 -1.763 1.00 41.04 H new ATOM 0 HB2 LYS A 23 -3.468 -2.950 -4.058 1.00 71.41 H new ATOM 0 HB3 LYS A 23 -3.676 -3.291 -2.352 1.00 71.41 H new ATOM 0 HG2 LYS A 23 -3.733 -0.416 -2.850 1.00 25.51 H new ATOM 0 HG3 LYS A 23 -4.910 -1.248 -3.847 1.00 25.51 H new ATOM 0 HD2 LYS A 23 -5.694 -2.462 -1.744 1.00 62.54 H new ATOM 0 HD3 LYS A 23 -4.647 -1.403 -0.820 1.00 62.54 H new ATOM 0 HE2 LYS A 23 -5.937 0.492 -2.223 1.00 63.21 H new ATOM 0 HE3 LYS A 23 -7.166 -0.753 -2.321 1.00 63.21 H new ATOM 0 HZ1 LYS A 23 -7.776 -0.287 -0.259 1.00 71.15 H new ATOM 0 HZ2 LYS A 23 -6.223 -0.637 0.331 1.00 71.15 H new ATOM 0 HZ3 LYS A 23 -6.604 0.939 -0.175 1.00 71.15 H new ATOM 314 N ARG A 24 0.288 -3.143 -3.166 1.00 21.34 N ATOM 315 CA ARG A 24 1.240 -4.212 -3.445 1.00 21.41 C ATOM 316 C ARG A 24 2.364 -4.221 -2.413 1.00 0.40 C ATOM 317 O ARG A 24 3.505 -4.565 -2.724 1.00 5.40 O ATOM 318 CB ARG A 24 1.825 -4.050 -4.849 1.00 31.31 C ATOM 319 CG ARG A 24 1.193 -4.969 -5.882 1.00 1.11 C ATOM 320 CD ARG A 24 1.412 -6.433 -5.533 1.00 22.03 C ATOM 321 NE ARG A 24 1.420 -7.283 -6.720 1.00 72.42 N ATOM 322 CZ ARG A 24 1.512 -8.608 -6.675 1.00 51.15 C ATOM 323 NH1 ARG A 24 1.601 -9.230 -5.508 1.00 0.15 N ATOM 324 NH2 ARG A 24 1.513 -9.312 -7.799 1.00 2.41 N ATOM 0 H ARG A 24 0.712 -2.227 -3.020 1.00 21.34 H new ATOM 0 HA ARG A 24 0.708 -5.162 -3.388 1.00 21.41 H new ATOM 0 HB2 ARG A 24 1.698 -3.016 -5.169 1.00 31.31 H new ATOM 0 HB3 ARG A 24 2.897 -4.243 -4.811 1.00 31.31 H new ATOM 0 HG2 ARG A 24 0.124 -4.765 -5.947 1.00 1.11 H new ATOM 0 HG3 ARG A 24 1.617 -4.761 -6.864 1.00 1.11 H new ATOM 0 HD2 ARG A 24 2.358 -6.542 -5.003 1.00 22.03 H new ATOM 0 HD3 ARG A 24 0.626 -6.765 -4.854 1.00 22.03 H new ATOM 0 HE ARG A 24 1.351 -6.835 -7.634 1.00 72.42 H new ATOM 0 HH11 ARG A 24 1.599 -8.692 -4.642 1.00 0.15 H new ATOM 0 HH12 ARG A 24 1.671 -10.247 -5.476 1.00 0.15 H new ATOM 0 HH21 ARG A 24 1.443 -8.836 -8.699 1.00 2.41 H new ATOM 0 HH22 ARG A 24 1.584 -10.329 -7.764 1.00 2.41 H new ATOM 335 N CYS A 25 2.034 -3.842 -1.183 1.00 43.43 N ATOM 336 CA CYS A 25 3.014 -3.806 -0.104 1.00 42.23 C ATOM 337 C CYS A 25 3.100 -5.157 0.599 1.00 34.23 C ATOM 338 O CYS A 25 2.124 -5.907 0.648 1.00 13.14 O ATOM 339 CB CYS A 25 2.652 -2.716 0.906 1.00 20.11 C ATOM 340 SG CYS A 25 4.069 -2.090 1.865 1.00 35.53 S ATOM 0 H CYS A 25 1.094 -3.555 -0.908 1.00 43.43 H new ATOM 0 HA CYS A 25 3.987 -3.580 -0.539 1.00 42.23 H new ATOM 0 HB2 CYS A 25 2.190 -1.883 0.376 1.00 20.11 H new ATOM 0 HB3 CYS A 25 1.905 -3.109 1.596 1.00 20.11 H new ATOM 344 N LEU A 26 4.273 -5.462 1.143 1.00 72.20 N ATOM 345 CA LEU A 26 4.488 -6.723 1.843 1.00 55.12 C ATOM 346 C LEU A 26 5.182 -6.490 3.182 1.00 43.12 C ATOM 347 O LEU A 26 5.940 -5.534 3.342 1.00 44.04 O ATOM 348 CB LEU A 26 5.321 -7.673 0.982 1.00 32.20 C ATOM 349 CG LEU A 26 5.371 -9.129 1.445 1.00 51.14 C ATOM 350 CD1 LEU A 26 4.112 -9.869 1.021 1.00 41.23 C ATOM 351 CD2 LEU A 26 6.610 -9.822 0.894 1.00 33.40 C ATOM 0 H LEU A 26 5.090 -4.853 1.113 1.00 72.20 H new ATOM 0 HA LEU A 26 3.515 -7.175 2.032 1.00 55.12 H new ATOM 0 HB2 LEU A 26 4.928 -7.649 -0.034 1.00 32.20 H new ATOM 0 HB3 LEU A 26 6.341 -7.291 0.938 1.00 32.20 H new ATOM 0 HG LEU A 26 5.425 -9.141 2.534 1.00 51.14 H new ATOM 0 HD11 LEU A 26 4.167 -10.904 1.360 1.00 41.23 H new ATOM 0 HD12 LEU A 26 3.240 -9.388 1.464 1.00 41.23 H new ATOM 0 HD13 LEU A 26 4.025 -9.847 -0.065 1.00 41.23 H new ATOM 0 HD21 LEU A 26 6.629 -10.858 1.234 1.00 33.40 H new ATOM 0 HD22 LEU A 26 6.586 -9.798 -0.195 1.00 33.40 H new ATOM 0 HD23 LEU A 26 7.503 -9.307 1.249 1.00 33.40 H new ATOM 362 N PHE A 27 4.920 -7.374 4.139 1.00 74.42 N ATOM 363 CA PHE A 27 5.520 -7.266 5.464 1.00 12.34 C ATOM 364 C PHE A 27 7.026 -7.502 5.399 1.00 21.32 C ATOM 365 O PHE A 27 7.787 -6.957 6.200 1.00 65.24 O ATOM 366 CB PHE A 27 4.876 -8.270 6.423 1.00 52.45 C ATOM 367 CG PHE A 27 3.561 -7.807 6.980 1.00 34.22 C ATOM 368 CD1 PHE A 27 3.377 -7.685 8.347 1.00 21.20 C ATOM 369 CD2 PHE A 27 2.507 -7.495 6.136 1.00 13.42 C ATOM 370 CE1 PHE A 27 2.168 -7.259 8.865 1.00 44.41 C ATOM 371 CE2 PHE A 27 1.295 -7.068 6.646 1.00 22.04 C ATOM 372 CZ PHE A 27 1.125 -6.952 8.012 1.00 55.32 C ATOM 0 H PHE A 27 4.297 -8.173 4.022 1.00 74.42 H new ATOM 0 HA PHE A 27 5.343 -6.256 5.834 1.00 12.34 H new ATOM 0 HB2 PHE A 27 4.728 -9.215 5.901 1.00 52.45 H new ATOM 0 HB3 PHE A 27 5.562 -8.465 7.247 1.00 52.45 H new ATOM 0 HD1 PHE A 27 4.189 -7.926 9.017 1.00 21.20 H new ATOM 0 HD2 PHE A 27 2.634 -7.586 5.067 1.00 13.42 H new ATOM 0 HE1 PHE A 27 2.039 -7.166 9.933 1.00 44.41 H new ATOM 0 HE2 PHE A 27 0.482 -6.825 5.977 1.00 22.04 H new ATOM 0 HZ PHE A 27 0.178 -6.622 8.413 1.00 55.32 H new ATOM 381 N TYR A 28 7.451 -8.317 4.441 1.00 24.15 N ATOM 382 CA TYR A 28 8.865 -8.629 4.272 1.00 42.22 C ATOM 383 C TYR A 28 9.552 -7.587 3.395 1.00 64.32 C ATOM 384 O TYR A 28 10.593 -7.042 3.759 1.00 52.42 O ATOM 385 CB TYR A 28 9.033 -10.019 3.657 1.00 43.05 C ATOM 386 CG TYR A 28 8.539 -11.138 4.546 1.00 43.42 C ATOM 387 CD1 TYR A 28 7.245 -11.631 4.419 1.00 4.24 C ATOM 388 CD2 TYR A 28 9.363 -11.701 5.512 1.00 65.43 C ATOM 389 CE1 TYR A 28 6.789 -12.654 5.230 1.00 31.12 C ATOM 390 CE2 TYR A 28 8.914 -12.723 6.326 1.00 14.24 C ATOM 391 CZ TYR A 28 7.627 -13.196 6.181 1.00 71.23 C ATOM 392 OH TYR A 28 7.177 -14.214 6.990 1.00 4.41 O ATOM 0 H TYR A 28 6.836 -8.774 3.768 1.00 24.15 H new ATOM 0 HA TYR A 28 9.333 -8.615 5.256 1.00 42.22 H new ATOM 0 HB2 TYR A 28 8.496 -10.055 2.709 1.00 43.05 H new ATOM 0 HB3 TYR A 28 10.087 -10.183 3.433 1.00 43.05 H new ATOM 0 HD1 TYR A 28 6.586 -11.208 3.675 1.00 4.24 H new ATOM 0 HD2 TYR A 28 10.372 -11.334 5.629 1.00 65.43 H new ATOM 0 HE1 TYR A 28 5.781 -13.026 5.119 1.00 31.12 H new ATOM 0 HE2 TYR A 28 9.568 -13.149 7.072 1.00 14.24 H new ATOM 0 HH TYR A 28 7.891 -14.483 7.605 1.00 4.41 H new ATOM 401 N ALA A 29 8.958 -7.314 2.237 1.00 61.12 N ATOM 402 CA ALA A 29 9.509 -6.335 1.308 1.00 21.34 C ATOM 403 C ALA A 29 9.412 -4.923 1.876 1.00 24.31 C ATOM 404 O ALA A 29 10.336 -4.124 1.738 1.00 43.14 O ATOM 405 CB ALA A 29 8.795 -6.418 -0.032 1.00 2.14 C ATOM 0 H ALA A 29 8.096 -7.757 1.920 1.00 61.12 H new ATOM 0 HA ALA A 29 10.564 -6.566 1.159 1.00 21.34 H new ATOM 0 HB1 ALA A 29 9.217 -5.681 -0.715 1.00 2.14 H new ATOM 0 HB2 ALA A 29 8.922 -7.416 -0.451 1.00 2.14 H new ATOM 0 HB3 ALA A 29 7.733 -6.216 0.108 1.00 2.14 H new ATOM 411 N ALA A 30 8.285 -4.624 2.513 1.00 71.15 N ATOM 412 CA ALA A 30 8.067 -3.309 3.102 1.00 3.03 C ATOM 413 C ALA A 30 8.073 -2.220 2.034 1.00 12.05 C ATOM 414 O ALA A 30 8.094 -1.030 2.346 1.00 32.52 O ATOM 415 CB ALA A 30 9.125 -3.021 4.157 1.00 72.24 C ATOM 0 H ALA A 30 7.509 -5.275 2.634 1.00 71.15 H new ATOM 0 HA ALA A 30 7.086 -3.310 3.577 1.00 3.03 H new ATOM 0 HB1 ALA A 30 8.950 -2.035 4.588 1.00 72.24 H new ATOM 0 HB2 ALA A 30 9.071 -3.776 4.942 1.00 72.24 H new ATOM 0 HB3 ALA A 30 10.113 -3.045 3.698 1.00 72.24 H new ATOM 421 N LYS A 31 8.055 -2.637 0.772 1.00 34.24 N ATOM 422 CA LYS A 31 8.057 -1.698 -0.343 1.00 22.22 C ATOM 423 C LYS A 31 7.153 -2.189 -1.470 1.00 22.40 C ATOM 424 O LYS A 31 7.121 -3.381 -1.779 1.00 1.32 O ATOM 425 CB LYS A 31 9.482 -1.501 -0.866 1.00 4.22 C ATOM 426 CG LYS A 31 9.538 -0.960 -2.285 1.00 12.42 C ATOM 427 CD LYS A 31 9.645 -2.081 -3.305 1.00 61.02 C ATOM 428 CE LYS A 31 11.069 -2.603 -3.413 1.00 62.44 C ATOM 429 NZ LYS A 31 11.208 -3.960 -2.816 1.00 3.33 N ATOM 0 H LYS A 31 8.039 -3.619 0.496 1.00 34.24 H new ATOM 0 HA LYS A 31 7.673 -0.743 0.017 1.00 22.22 H new ATOM 0 HB2 LYS A 31 10.012 -0.817 -0.204 1.00 4.22 H new ATOM 0 HB3 LYS A 31 10.009 -2.454 -0.828 1.00 4.22 H new ATOM 0 HG2 LYS A 31 8.645 -0.369 -2.485 1.00 12.42 H new ATOM 0 HG3 LYS A 31 10.393 -0.291 -2.387 1.00 12.42 H new ATOM 0 HD2 LYS A 31 8.978 -2.896 -3.023 1.00 61.02 H new ATOM 0 HD3 LYS A 31 9.314 -1.721 -4.279 1.00 61.02 H new ATOM 0 HE2 LYS A 31 11.366 -2.635 -4.461 1.00 62.44 H new ATOM 0 HE3 LYS A 31 11.748 -1.914 -2.911 1.00 62.44 H new ATOM 0 HZ1 LYS A 31 12.130 -4.037 -2.340 1.00 3.33 H new ATOM 0 HZ2 LYS A 31 10.447 -4.114 -2.124 1.00 3.33 H new ATOM 0 HZ3 LYS A 31 11.144 -4.677 -3.566 1.00 3.33 H new ATOM 439 N CYS A 32 6.422 -1.263 -2.081 1.00 14.43 N ATOM 440 CA CYS A 32 5.519 -1.601 -3.175 1.00 55.04 C ATOM 441 C CYS A 32 6.244 -2.404 -4.251 1.00 42.15 C ATOM 442 O CYS A 32 7.141 -1.893 -4.922 1.00 65.14 O ATOM 443 CB CYS A 32 4.924 -0.330 -3.783 1.00 44.43 C ATOM 444 SG CYS A 32 3.118 -0.188 -3.591 1.00 21.24 S ATOM 0 H CYS A 32 6.437 -0.273 -1.837 1.00 14.43 H new ATOM 0 HA CYS A 32 4.713 -2.214 -2.772 1.00 55.04 H new ATOM 0 HB2 CYS A 32 5.397 0.537 -3.321 1.00 44.43 H new ATOM 0 HB3 CYS A 32 5.169 -0.299 -4.845 1.00 44.43 H new ATOM 448 N VAL A 33 5.849 -3.662 -4.410 1.00 0.54 N ATOM 449 CA VAL A 33 6.459 -4.536 -5.405 1.00 35.11 C ATOM 450 C VAL A 33 5.440 -4.969 -6.454 1.00 1.55 C ATOM 451 O VAL A 33 4.329 -5.380 -6.121 1.00 55.23 O ATOM 452 CB VAL A 33 7.073 -5.788 -4.753 1.00 31.33 C ATOM 453 CG1 VAL A 33 8.441 -5.470 -4.169 1.00 71.52 C ATOM 454 CG2 VAL A 33 6.143 -6.341 -3.683 1.00 3.21 C ATOM 0 H VAL A 33 5.108 -4.100 -3.862 1.00 0.54 H new ATOM 0 HA VAL A 33 7.251 -3.963 -5.887 1.00 35.11 H new ATOM 0 HB VAL A 33 7.201 -6.551 -5.521 1.00 31.33 H new ATOM 0 HG11 VAL A 33 8.859 -6.367 -3.712 1.00 71.52 H new ATOM 0 HG12 VAL A 33 9.104 -5.124 -4.962 1.00 71.52 H new ATOM 0 HG13 VAL A 33 8.342 -4.691 -3.413 1.00 71.52 H new ATOM 0 HG21 VAL A 33 6.592 -7.226 -3.232 1.00 3.21 H new ATOM 0 HG22 VAL A 33 5.982 -5.585 -2.915 1.00 3.21 H new ATOM 0 HG23 VAL A 33 5.188 -6.609 -4.134 1.00 3.21 H new ATOM 464 N SER A 34 5.828 -4.876 -7.722 1.00 34.41 N ATOM 465 CA SER A 34 4.947 -5.256 -8.820 1.00 1.31 C ATOM 466 C SER A 34 4.426 -6.678 -8.633 1.00 14.03 C ATOM 467 O SER A 34 5.147 -7.555 -8.159 1.00 14.13 O ATOM 468 CB SER A 34 5.686 -5.144 -10.156 1.00 75.31 C ATOM 469 OG SER A 34 4.990 -5.829 -11.182 1.00 52.24 O ATOM 0 H SER A 34 6.746 -4.541 -8.014 1.00 34.41 H new ATOM 0 HA SER A 34 4.097 -4.574 -8.823 1.00 1.31 H new ATOM 0 HB2 SER A 34 5.798 -4.094 -10.426 1.00 75.31 H new ATOM 0 HB3 SER A 34 6.690 -5.556 -10.056 1.00 75.31 H new ATOM 0 HG SER A 34 5.481 -5.741 -12.025 1.00 52.24 H new