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= -0.191 X(o=-0.19,f=-0.088) USER MOD Single : A 8 LYS NZ :NH3+ -105:sc= 0.693 (180deg=-0.222) 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=-0.03) 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+ 146:sc= -0.285 (180deg=-1.42!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 75 N GLN A 6 -0.695 9.935 -6.463 1.00 43.01 N ATOM 76 CA GLN A 6 -0.224 8.611 -6.075 1.00 41.20 C ATOM 77 C GLN A 6 0.240 8.602 -4.621 1.00 73.21 C ATOM 78 O GLN A 6 0.811 9.579 -4.135 1.00 30.24 O ATOM 79 CB GLN A 6 0.918 8.163 -6.989 1.00 64.51 C ATOM 80 CG GLN A 6 2.197 8.963 -6.802 1.00 0.03 C ATOM 81 CD GLN A 6 2.888 9.275 -8.114 1.00 2.42 C ATOM 82 OE1 GLN A 6 2.303 9.890 -9.006 1.00 32.32 O ATOM 83 NE2 GLN A 6 4.140 8.852 -8.239 1.00 71.04 N ATOM 0 HA GLN A 6 -1.056 7.914 -6.177 1.00 41.20 H new ATOM 0 HB2 GLN A 6 1.128 7.110 -6.804 1.00 64.51 H new ATOM 0 HB3 GLN A 6 0.596 8.247 -8.027 1.00 64.51 H new ATOM 0 HG2 GLN A 6 1.966 9.895 -6.287 1.00 0.03 H new ATOM 0 HG3 GLN A 6 2.879 8.405 -6.160 1.00 0.03 H new ATOM 0 HE21 GLN A 6 4.586 8.346 -7.474 1.00 71.04 H new ATOM 0 HE22 GLN A 6 4.656 9.033 -9.100 1.00 71.04 H new ATOM 90 N CYS A 7 -0.010 7.494 -3.932 1.00 60.03 N ATOM 91 CA CYS A 7 0.380 7.358 -2.534 1.00 74.31 C ATOM 92 C CYS A 7 1.768 6.735 -2.415 1.00 41.34 C ATOM 93 O CYS A 7 2.654 7.284 -1.759 1.00 64.53 O ATOM 94 CB CYS A 7 -0.641 6.505 -1.779 1.00 2.41 C ATOM 95 SG CYS A 7 -2.373 6.836 -2.238 1.00 33.30 S ATOM 0 H CYS A 7 -0.481 6.677 -4.319 1.00 60.03 H new ATOM 0 HA CYS A 7 0.409 8.354 -2.092 1.00 74.31 H new ATOM 0 HB2 CYS A 7 -0.423 5.452 -1.960 1.00 2.41 H new ATOM 0 HB3 CYS A 7 -0.521 6.676 -0.709 1.00 2.41 H new ATOM 99 N LYS A 8 1.950 5.585 -3.054 1.00 50.45 N ATOM 100 CA LYS A 8 3.230 4.885 -3.023 1.00 14.15 C ATOM 101 C LYS A 8 3.336 3.892 -4.175 1.00 2.44 C ATOM 102 O LYS A 8 2.736 2.817 -4.140 1.00 25.42 O ATOM 103 CB LYS A 8 3.402 4.155 -1.689 1.00 45.25 C ATOM 104 CG LYS A 8 4.007 5.019 -0.596 1.00 75.25 C ATOM 105 CD LYS A 8 2.963 5.439 0.425 1.00 73.21 C ATOM 106 CE LYS A 8 3.228 4.808 1.784 1.00 61.44 C ATOM 107 NZ LYS A 8 4.239 5.574 2.563 1.00 64.31 N ATOM 0 H LYS A 8 1.227 5.117 -3.600 1.00 50.45 H new ATOM 0 HA LYS A 8 4.023 5.625 -3.131 1.00 14.15 H new ATOM 0 HB2 LYS A 8 2.430 3.790 -1.356 1.00 45.25 H new ATOM 0 HB3 LYS A 8 4.035 3.281 -1.842 1.00 45.25 H new ATOM 0 HG2 LYS A 8 4.805 4.470 -0.097 1.00 75.25 H new ATOM 0 HG3 LYS A 8 4.460 5.905 -1.040 1.00 75.25 H new ATOM 0 HD2 LYS A 8 2.962 6.525 0.521 1.00 73.21 H new ATOM 0 HD3 LYS A 8 1.972 5.149 0.075 1.00 73.21 H new ATOM 0 HE2 LYS A 8 2.297 4.757 2.349 1.00 61.44 H new ATOM 0 HE3 LYS A 8 3.575 3.784 1.647 1.00 61.44 H new ATOM 0 HZ1 LYS A 8 5.144 5.061 2.557 1.00 64.31 H new ATOM 0 HZ2 LYS A 8 4.370 6.512 2.134 1.00 64.31 H new ATOM 0 HZ3 LYS A 8 3.911 5.685 3.544 1.00 64.31 H new ATOM 117 N LYS A 9 4.103 4.258 -5.197 1.00 61.20 N ATOM 118 CA LYS A 9 4.290 3.398 -6.360 1.00 45.51 C ATOM 119 C LYS A 9 5.353 2.338 -6.087 1.00 53.34 C ATOM 120 O LYS A 9 5.835 2.203 -4.961 1.00 41.01 O ATOM 121 CB LYS A 9 4.689 4.233 -7.578 1.00 23.31 C ATOM 122 CG LYS A 9 3.717 5.359 -7.887 1.00 74.25 C ATOM 123 CD LYS A 9 3.294 5.345 -9.348 1.00 43.40 C ATOM 124 CE LYS A 9 4.222 6.191 -10.205 1.00 12.14 C ATOM 125 NZ LYS A 9 4.774 5.421 -11.352 1.00 0.04 N ATOM 0 H LYS A 9 4.605 5.145 -5.243 1.00 61.20 H new ATOM 0 HA LYS A 9 3.345 2.896 -6.565 1.00 45.51 H new ATOM 0 HB2 LYS A 9 5.680 4.655 -7.410 1.00 23.31 H new ATOM 0 HB3 LYS A 9 4.764 3.580 -8.447 1.00 23.31 H new ATOM 0 HG2 LYS A 9 2.837 5.266 -7.251 1.00 74.25 H new ATOM 0 HG3 LYS A 9 4.181 6.317 -7.651 1.00 74.25 H new ATOM 0 HD2 LYS A 9 3.291 4.319 -9.717 1.00 43.40 H new ATOM 0 HD3 LYS A 9 2.274 5.719 -9.436 1.00 43.40 H new ATOM 0 HE2 LYS A 9 3.680 7.060 -10.578 1.00 12.14 H new ATOM 0 HE3 LYS A 9 5.041 6.566 -9.592 1.00 12.14 H new ATOM 0 HZ1 LYS A 9 5.402 6.033 -11.911 1.00 0.04 H new ATOM 0 HZ2 LYS A 9 5.313 4.606 -10.996 1.00 0.04 H new ATOM 0 HZ3 LYS A 9 3.994 5.085 -11.952 1.00 0.04 H new ATOM 135 N ILE A 10 5.717 1.591 -7.125 1.00 40.30 N ATOM 136 CA ILE A 10 6.725 0.546 -6.996 1.00 72.53 C ATOM 137 C ILE A 10 8.071 1.128 -6.574 1.00 23.42 C ATOM 138 O ILE A 10 8.634 1.978 -7.263 1.00 32.55 O ATOM 139 CB ILE A 10 6.904 -0.228 -8.316 1.00 11.12 C ATOM 140 CG1 ILE A 10 5.558 -0.770 -8.800 1.00 12.50 C ATOM 141 CG2 ILE A 10 7.904 -1.360 -8.133 1.00 24.13 C ATOM 142 CD1 ILE A 10 4.862 -1.652 -7.787 1.00 50.10 C ATOM 0 H ILE A 10 5.329 1.690 -8.063 1.00 40.30 H new ATOM 0 HA ILE A 10 6.372 -0.140 -6.226 1.00 72.53 H new ATOM 0 HB ILE A 10 7.292 0.454 -9.072 1.00 11.12 H new ATOM 0 HG12 ILE A 10 4.906 0.068 -9.049 1.00 12.50 H new ATOM 0 HG13 ILE A 10 5.713 -1.337 -9.718 1.00 12.50 H new ATOM 0 HG21 ILE A 10 8.020 -1.898 -9.074 1.00 24.13 H new ATOM 0 HG22 ILE A 10 8.867 -0.949 -7.828 1.00 24.13 H new ATOM 0 HG23 ILE A 10 7.542 -2.045 -7.366 1.00 24.13 H new ATOM 0 HD11 ILE A 10 3.914 -2.000 -8.198 1.00 50.10 H new ATOM 0 HD12 ILE A 10 5.494 -2.509 -7.556 1.00 50.10 H new ATOM 0 HD13 ILE A 10 4.675 -1.083 -6.876 1.00 50.10 H new ATOM 153 N GLY A 11 8.580 0.664 -5.438 1.00 3.24 N ATOM 154 CA GLY A 11 9.857 1.148 -4.945 1.00 50.44 C ATOM 155 C GLY A 11 9.703 2.095 -3.772 1.00 32.53 C ATOM 156 O GLY A 11 10.688 2.631 -3.266 1.00 22.21 O ATOM 0 H GLY A 11 8.132 -0.038 -4.850 1.00 3.24 H new ATOM 0 HA2 GLY A 11 10.472 0.300 -4.645 1.00 50.44 H new ATOM 0 HA3 GLY A 11 10.386 1.656 -5.752 1.00 50.44 H new ATOM 160 N GLU A 12 8.463 2.304 -3.339 1.00 11.04 N ATOM 161 CA GLU A 12 8.185 3.195 -2.220 1.00 72.23 C ATOM 162 C GLU A 12 8.201 2.433 -0.899 1.00 10.32 C ATOM 163 O GLU A 12 8.342 1.209 -0.878 1.00 45.23 O ATOM 164 CB GLU A 12 6.830 3.881 -2.410 1.00 14.51 C ATOM 165 CG GLU A 12 6.796 4.852 -3.576 1.00 22.04 C ATOM 166 CD GLU A 12 8.085 5.637 -3.719 1.00 61.32 C ATOM 167 OE1 GLU A 12 8.199 6.710 -3.091 1.00 30.33 O ATOM 168 OE2 GLU A 12 8.981 5.178 -4.459 1.00 54.22 O ATOM 0 H GLU A 12 7.636 1.868 -3.747 1.00 11.04 H new ATOM 0 HA GLU A 12 8.967 3.953 -2.190 1.00 72.23 H new ATOM 0 HB2 GLU A 12 6.065 3.119 -2.561 1.00 14.51 H new ATOM 0 HB3 GLU A 12 6.572 4.416 -1.496 1.00 14.51 H new ATOM 0 HG2 GLU A 12 6.606 4.301 -4.497 1.00 22.04 H new ATOM 0 HG3 GLU A 12 5.966 5.545 -3.442 1.00 22.04 H new ATOM 173 N HIS A 13 8.060 3.164 0.202 1.00 34.15 N ATOM 174 CA HIS A 13 8.058 2.556 1.528 1.00 13.40 C ATOM 175 C HIS A 13 6.641 2.471 2.085 1.00 24.02 C ATOM 176 O HIS A 13 5.829 3.375 1.888 1.00 41.11 O ATOM 177 CB HIS A 13 8.945 3.359 2.481 1.00 24.43 C ATOM 178 CG HIS A 13 9.217 2.661 3.777 1.00 65.33 C ATOM 179 ND1 HIS A 13 8.424 2.814 4.895 1.00 41.43 N ATOM 180 CD2 HIS A 13 10.200 1.800 4.130 1.00 32.34 C ATOM 181 CE1 HIS A 13 8.908 2.080 5.880 1.00 21.35 C ATOM 182 NE2 HIS A 13 9.986 1.454 5.442 1.00 4.21 N ATOM 0 H HIS A 13 7.946 4.178 0.202 1.00 34.15 H new ATOM 0 HA HIS A 13 8.455 1.545 1.438 1.00 13.40 H new ATOM 0 HB2 HIS A 13 9.893 3.574 1.988 1.00 24.43 H new ATOM 0 HB3 HIS A 13 8.468 4.317 2.687 1.00 24.43 H new ATOM 0 HD2 HIS A 13 11.003 1.450 3.498 1.00 32.34 H new ATOM 0 HE1 HIS A 13 8.493 2.004 6.874 1.00 21.35 H new ATOM 0 HE2 HIS A 13 10.565 0.817 5.989 1.00 4.21 H new ATOM 189 N CYS A 14 6.349 1.377 2.782 1.00 31.41 N ATOM 190 CA CYS A 14 5.030 1.172 3.366 1.00 10.24 C ATOM 191 C CYS A 14 5.049 0.013 4.359 1.00 50.24 C ATOM 192 O CYS A 14 5.774 -0.965 4.175 1.00 1.54 O ATOM 193 CB CYS A 14 3.999 0.899 2.269 1.00 4.14 C ATOM 194 SG CYS A 14 4.529 -0.338 1.041 1.00 62.05 S ATOM 0 H CYS A 14 7.009 0.619 2.956 1.00 31.41 H new ATOM 0 HA CYS A 14 4.752 2.081 3.899 1.00 10.24 H new ATOM 0 HB2 CYS A 14 3.072 0.561 2.732 1.00 4.14 H new ATOM 0 HB3 CYS A 14 3.776 1.834 1.754 1.00 4.14 H new ATOM 198 N TYR A 15 4.247 0.131 5.412 1.00 63.22 N ATOM 199 CA TYR A 15 4.173 -0.905 6.436 1.00 52.43 C ATOM 200 C TYR A 15 3.128 -1.956 6.074 1.00 65.00 C ATOM 201 O TYR A 15 3.283 -3.136 6.389 1.00 64.51 O ATOM 202 CB TYR A 15 3.842 -0.286 7.795 1.00 54.43 C ATOM 203 CG TYR A 15 4.979 0.511 8.391 1.00 71.20 C ATOM 204 CD1 TYR A 15 6.099 -0.124 8.914 1.00 24.45 C ATOM 205 CD2 TYR A 15 4.935 1.899 8.433 1.00 52.01 C ATOM 206 CE1 TYR A 15 7.141 0.600 9.462 1.00 55.55 C ATOM 207 CE2 TYR A 15 5.972 2.631 8.977 1.00 75.04 C ATOM 208 CZ TYR A 15 7.073 1.977 9.490 1.00 34.32 C ATOM 209 OH TYR A 15 8.108 2.703 10.033 1.00 52.33 O ATOM 0 H TYR A 15 3.639 0.933 5.579 1.00 63.22 H new ATOM 0 HA TYR A 15 5.146 -1.393 6.494 1.00 52.43 H new ATOM 0 HB2 TYR A 15 2.973 0.362 7.687 1.00 54.43 H new ATOM 0 HB3 TYR A 15 3.564 -1.080 8.488 1.00 54.43 H new ATOM 0 HD1 TYR A 15 6.156 -1.202 8.892 1.00 24.45 H new ATOM 0 HD2 TYR A 15 4.074 2.415 8.033 1.00 52.01 H new ATOM 0 HE1 TYR A 15 8.003 0.090 9.866 1.00 55.55 H new ATOM 0 HE2 TYR A 15 5.921 3.710 9.001 1.00 75.04 H new ATOM 0 HH TYR A 15 7.903 3.660 9.973 1.00 52.33 H new ATOM 218 N VAL A 16 2.064 -1.517 5.409 1.00 5.31 N ATOM 219 CA VAL A 16 0.992 -2.418 5.002 1.00 50.32 C ATOM 220 C VAL A 16 0.579 -2.162 3.556 1.00 14.41 C ATOM 221 O VAL A 16 1.076 -1.239 2.913 1.00 52.01 O ATOM 222 CB VAL A 16 -0.241 -2.271 5.912 1.00 40.21 C ATOM 223 CG1 VAL A 16 0.020 -2.897 7.273 1.00 22.04 C ATOM 224 CG2 VAL A 16 -0.625 -0.806 6.054 1.00 52.25 C ATOM 0 H VAL A 16 1.921 -0.543 5.141 1.00 5.31 H new ATOM 0 HA VAL A 16 1.380 -3.433 5.091 1.00 50.32 H new ATOM 0 HB VAL A 16 -1.076 -2.799 5.452 1.00 40.21 H new ATOM 0 HG11 VAL A 16 -0.863 -2.783 7.901 1.00 22.04 H new ATOM 0 HG12 VAL A 16 0.243 -3.957 7.149 1.00 22.04 H new ATOM 0 HG13 VAL A 16 0.868 -2.401 7.745 1.00 22.04 H new ATOM 0 HG21 VAL A 16 -1.498 -0.720 6.700 1.00 52.25 H new ATOM 0 HG22 VAL A 16 0.206 -0.253 6.491 1.00 52.25 H new ATOM 0 HG23 VAL A 16 -0.858 -0.394 5.072 1.00 52.25 H new ATOM 234 N ALA A 17 -0.333 -2.988 3.053 1.00 54.22 N ATOM 235 CA ALA A 17 -0.816 -2.849 1.685 1.00 71.23 C ATOM 236 C ALA A 17 -1.653 -1.584 1.523 1.00 11.43 C ATOM 237 O ALA A 17 -1.516 -0.861 0.536 1.00 13.55 O ATOM 238 CB ALA A 17 -1.625 -4.074 1.284 1.00 54.11 C ATOM 0 H ALA A 17 -0.752 -3.760 3.572 1.00 54.22 H new ATOM 0 HA ALA A 17 0.049 -2.767 1.027 1.00 71.23 H new ATOM 0 HB1 ALA A 17 -1.980 -3.957 0.260 1.00 54.11 H new ATOM 0 HB2 ALA A 17 -0.997 -4.963 1.351 1.00 54.11 H new ATOM 0 HB3 ALA A 17 -2.479 -4.181 1.953 1.00 54.11 H new ATOM 244 N ASP A 18 -2.518 -1.324 2.497 1.00 11.15 N ATOM 245 CA ASP A 18 -3.377 -0.146 2.462 1.00 13.30 C ATOM 246 C ASP A 18 -2.550 1.124 2.293 1.00 11.20 C ATOM 247 O ASP A 18 -2.987 2.080 1.654 1.00 54.21 O ATOM 248 CB ASP A 18 -4.211 -0.060 3.741 1.00 72.23 C ATOM 249 CG ASP A 18 -5.692 -0.253 3.480 1.00 15.13 C ATOM 250 OD1 ASP A 18 -6.175 -1.398 3.618 1.00 43.33 O ATOM 251 OD2 ASP A 18 -6.369 0.738 3.139 1.00 72.10 O ATOM 0 H ASP A 18 -2.643 -1.913 3.320 1.00 11.15 H new ATOM 0 HA ASP A 18 -4.046 -0.239 1.606 1.00 13.30 H new ATOM 0 HB2 ASP A 18 -3.868 -0.816 4.447 1.00 72.23 H new ATOM 0 HB3 ASP A 18 -4.051 0.910 4.211 1.00 72.23 H new ATOM 255 N GLU A 19 -1.353 1.126 2.872 1.00 44.21 N ATOM 256 CA GLU A 19 -0.466 2.281 2.785 1.00 70.24 C ATOM 257 C GLU A 19 -0.085 2.568 1.336 1.00 54.23 C ATOM 258 O GLU A 19 0.130 3.719 0.955 1.00 72.44 O ATOM 259 CB GLU A 19 0.796 2.045 3.618 1.00 3.45 C ATOM 260 CG GLU A 19 0.952 3.019 4.775 1.00 23.14 C ATOM 261 CD GLU A 19 1.771 2.443 5.915 1.00 31.23 C ATOM 262 OE1 GLU A 19 2.986 2.729 5.973 1.00 34.31 O ATOM 263 OE2 GLU A 19 1.199 1.710 6.747 1.00 21.53 O ATOM 0 H GLU A 19 -0.976 0.343 3.405 1.00 44.21 H new ATOM 0 HA GLU A 19 -0.998 3.146 3.180 1.00 70.24 H new ATOM 0 HB2 GLU A 19 0.778 1.028 4.010 1.00 3.45 H new ATOM 0 HB3 GLU A 19 1.669 2.121 2.970 1.00 3.45 H new ATOM 0 HG2 GLU A 19 1.428 3.932 4.416 1.00 23.14 H new ATOM 0 HG3 GLU A 19 -0.034 3.298 5.146 1.00 23.14 H new ATOM 268 N CYS A 20 -0.004 1.514 0.531 1.00 12.33 N ATOM 269 CA CYS A 20 0.352 1.650 -0.875 1.00 35.21 C ATOM 270 C CYS A 20 -0.896 1.830 -1.736 1.00 41.05 C ATOM 271 O CYS A 20 -1.834 1.036 -1.663 1.00 32.13 O ATOM 272 CB CYS A 20 1.136 0.423 -1.346 1.00 53.00 C ATOM 273 SG CYS A 20 2.840 0.790 -1.877 1.00 4.22 S ATOM 0 H CYS A 20 -0.181 0.555 0.830 1.00 12.33 H new ATOM 0 HA CYS A 20 0.978 2.536 -0.982 1.00 35.21 H new ATOM 0 HB2 CYS A 20 1.168 -0.307 -0.537 1.00 53.00 H new ATOM 0 HB3 CYS A 20 0.601 -0.041 -2.174 1.00 53.00 H new ATOM 277 N CYS A 21 -0.899 2.880 -2.551 1.00 12.50 N ATOM 278 CA CYS A 21 -2.028 3.166 -3.426 1.00 4.44 C ATOM 279 C CYS A 21 -2.280 2.008 -4.387 1.00 32.03 C ATOM 280 O CYS A 21 -3.412 1.774 -4.811 1.00 13.43 O ATOM 281 CB CYS A 21 -1.777 4.452 -4.216 1.00 22.10 C ATOM 282 SG CYS A 21 -2.941 5.800 -3.835 1.00 13.22 S ATOM 0 H CYS A 21 -0.131 3.547 -2.623 1.00 12.50 H new ATOM 0 HA CYS A 21 -2.912 3.297 -2.803 1.00 4.44 H new ATOM 0 HB2 CYS A 21 -0.762 4.796 -4.016 1.00 22.10 H new ATOM 0 HB3 CYS A 21 -1.834 4.228 -5.281 1.00 22.10 H new ATOM 286 N SER A 22 -1.216 1.286 -4.726 1.00 34.32 N ATOM 287 CA SER A 22 -1.320 0.154 -5.640 1.00 4.02 C ATOM 288 C SER A 22 -1.747 -1.107 -4.894 1.00 60.11 C ATOM 289 O SER A 22 -2.182 -2.085 -5.503 1.00 73.30 O ATOM 290 CB SER A 22 0.016 -0.084 -6.344 1.00 64.11 C ATOM 291 OG SER A 22 -0.181 -0.560 -7.665 1.00 30.25 O ATOM 0 H SER A 22 -0.273 1.465 -4.382 1.00 34.32 H new ATOM 0 HA SER A 22 -2.079 0.389 -6.387 1.00 4.02 H new ATOM 0 HB2 SER A 22 0.587 0.844 -6.370 1.00 64.11 H new ATOM 0 HB3 SER A 22 0.605 -0.806 -5.778 1.00 64.11 H new ATOM 0 HG SER A 22 0.688 -0.703 -8.094 1.00 30.25 H new ATOM 296 N LYS A 23 -1.619 -1.078 -3.572 1.00 41.13 N ATOM 297 CA LYS A 23 -1.992 -2.217 -2.741 1.00 41.04 C ATOM 298 C LYS A 23 -1.103 -3.420 -3.038 1.00 44.22 C ATOM 299 O LYS A 23 -1.590 -4.540 -3.198 1.00 31.24 O ATOM 300 CB LYS A 23 -3.460 -2.584 -2.972 1.00 71.41 C ATOM 301 CG LYS A 23 -4.408 -1.405 -2.852 1.00 25.51 C ATOM 302 CD LYS A 23 -5.314 -1.538 -1.640 1.00 62.54 C ATOM 303 CE LYS A 23 -6.407 -0.481 -1.641 1.00 63.21 C ATOM 304 NZ LYS A 23 -7.729 -1.050 -2.021 1.00 71.15 N ATOM 0 H LYS A 23 -1.259 -0.277 -3.052 1.00 41.13 H new ATOM 0 HA LYS A 23 -1.855 -1.935 -1.697 1.00 41.04 H new ATOM 0 HB2 LYS A 23 -3.564 -3.023 -3.964 1.00 71.41 H new ATOM 0 HB3 LYS A 23 -3.752 -3.349 -2.252 1.00 71.41 H new ATOM 0 HG2 LYS A 23 -3.834 -0.482 -2.778 1.00 25.51 H new ATOM 0 HG3 LYS A 23 -5.015 -1.332 -3.755 1.00 25.51 H new ATOM 0 HD2 LYS A 23 -5.766 -2.530 -1.630 1.00 62.54 H new ATOM 0 HD3 LYS A 23 -4.721 -1.448 -0.730 1.00 62.54 H new ATOM 0 HE2 LYS A 23 -6.477 -0.030 -0.651 1.00 63.21 H new ATOM 0 HE3 LYS A 23 -6.141 0.315 -2.336 1.00 63.21 H new ATOM 0 HZ1 LYS A 23 -8.447 -0.298 -2.010 1.00 71.15 H new ATOM 0 HZ2 LYS A 23 -7.670 -1.458 -2.976 1.00 71.15 H new ATOM 0 HZ3 LYS A 23 -7.995 -1.793 -1.343 1.00 71.15 H new ATOM 314 N ARG A 24 0.203 -3.183 -3.106 1.00 21.34 N ATOM 315 CA ARG A 24 1.160 -4.248 -3.382 1.00 21.41 C ATOM 316 C ARG A 24 2.295 -4.237 -2.362 1.00 0.40 C ATOM 317 O ARG A 24 3.434 -4.576 -2.681 1.00 5.40 O ATOM 318 CB ARG A 24 1.729 -4.098 -4.795 1.00 31.31 C ATOM 319 CG ARG A 24 1.094 -5.036 -5.808 1.00 1.11 C ATOM 320 CD ARG A 24 1.331 -6.493 -5.444 1.00 22.03 C ATOM 321 NE ARG A 24 1.239 -7.371 -6.606 1.00 72.42 N ATOM 322 CZ ARG A 24 1.059 -8.685 -6.523 1.00 51.15 C ATOM 323 NH1 ARG A 24 0.952 -9.269 -5.338 1.00 0.15 N ATOM 324 NH2 ARG A 24 0.985 -9.417 -7.628 1.00 2.41 N ATOM 0 H ARG A 24 0.623 -2.263 -2.974 1.00 21.34 H new ATOM 0 HA ARG A 24 0.636 -5.201 -3.307 1.00 21.41 H new ATOM 0 HB2 ARG A 24 1.589 -3.069 -5.127 1.00 31.31 H new ATOM 0 HB3 ARG A 24 2.803 -4.280 -4.767 1.00 31.31 H new ATOM 0 HG2 ARG A 24 0.023 -4.843 -5.862 1.00 1.11 H new ATOM 0 HG3 ARG A 24 1.504 -4.836 -6.798 1.00 1.11 H new ATOM 0 HD2 ARG A 24 2.316 -6.597 -4.989 1.00 22.03 H new ATOM 0 HD3 ARG A 24 0.600 -6.803 -4.697 1.00 22.03 H new ATOM 0 HE ARG A 24 1.317 -6.953 -7.533 1.00 72.42 H new ATOM 0 HH11 ARG A 24 1.008 -8.710 -4.487 1.00 0.15 H new ATOM 0 HH12 ARG A 24 0.814 -10.278 -5.277 1.00 0.15 H new ATOM 0 HH21 ARG A 24 1.066 -8.971 -8.542 1.00 2.41 H new ATOM 0 HH22 ARG A 24 0.847 -10.426 -7.563 1.00 2.41 H new ATOM 335 N CYS A 25 1.975 -3.845 -1.133 1.00 43.43 N ATOM 336 CA CYS A 25 2.966 -3.788 -0.066 1.00 42.23 C ATOM 337 C CYS A 25 3.069 -5.131 0.652 1.00 34.23 C ATOM 338 O CYS A 25 2.099 -5.888 0.720 1.00 13.14 O ATOM 339 CB CYS A 25 2.607 -2.689 0.935 1.00 20.11 C ATOM 340 SG CYS A 25 4.029 -2.041 1.871 1.00 35.53 S ATOM 0 H CYS A 25 1.036 -3.562 -0.852 1.00 43.43 H new ATOM 0 HA CYS A 25 3.933 -3.559 -0.514 1.00 42.23 H new ATOM 0 HB2 CYS A 25 2.133 -1.866 0.400 1.00 20.11 H new ATOM 0 HB3 CYS A 25 1.871 -3.079 1.638 1.00 20.11 H new ATOM 344 N LEU A 26 4.251 -5.421 1.187 1.00 72.20 N ATOM 345 CA LEU A 26 4.481 -6.671 1.900 1.00 55.12 C ATOM 346 C LEU A 26 5.187 -6.418 3.228 1.00 43.12 C ATOM 347 O LEU A 26 5.939 -5.454 3.370 1.00 44.04 O ATOM 348 CB LEU A 26 5.313 -7.626 1.042 1.00 32.20 C ATOM 349 CG LEU A 26 5.379 -9.076 1.521 1.00 51.14 C ATOM 350 CD1 LEU A 26 4.120 -9.829 1.120 1.00 41.23 C ATOM 351 CD2 LEU A 26 6.615 -9.766 0.965 1.00 33.40 C ATOM 0 H LEU A 26 5.064 -4.807 1.140 1.00 72.20 H new ATOM 0 HA LEU A 26 3.512 -7.127 2.105 1.00 55.12 H new ATOM 0 HB2 LEU A 26 4.910 -7.617 0.029 1.00 32.20 H new ATOM 0 HB3 LEU A 26 6.330 -7.237 0.984 1.00 32.20 H new ATOM 0 HG LEU A 26 5.446 -9.076 2.609 1.00 51.14 H new ATOM 0 HD11 LEU A 26 4.185 -10.859 1.470 1.00 41.23 H new ATOM 0 HD12 LEU A 26 3.250 -9.348 1.568 1.00 41.23 H new ATOM 0 HD13 LEU A 26 4.021 -9.820 0.035 1.00 41.23 H new ATOM 0 HD21 LEU A 26 6.645 -10.797 1.317 1.00 33.40 H new ATOM 0 HD22 LEU A 26 6.579 -9.755 -0.124 1.00 33.40 H new ATOM 0 HD23 LEU A 26 7.508 -9.241 1.304 1.00 33.40 H new ATOM 362 N PHE A 27 4.942 -7.293 4.199 1.00 74.42 N ATOM 363 CA PHE A 27 5.555 -7.164 5.516 1.00 12.34 C ATOM 364 C PHE A 27 7.063 -7.390 5.439 1.00 21.32 C ATOM 365 O PHE A 27 7.826 -6.830 6.225 1.00 65.24 O ATOM 366 CB PHE A 27 4.928 -8.162 6.493 1.00 52.45 C ATOM 367 CG PHE A 27 3.611 -7.706 7.052 1.00 34.22 C ATOM 368 CD1 PHE A 27 3.429 -7.580 8.420 1.00 21.20 C ATOM 369 CD2 PHE A 27 2.552 -7.405 6.208 1.00 13.42 C ATOM 370 CE1 PHE A 27 2.218 -7.161 8.937 1.00 44.41 C ATOM 371 CE2 PHE A 27 1.340 -6.984 6.720 1.00 22.04 C ATOM 372 CZ PHE A 27 1.172 -6.863 8.086 1.00 55.32 C ATOM 0 H PHE A 27 4.324 -8.098 4.098 1.00 74.42 H new ATOM 0 HA PHE A 27 5.375 -6.151 5.876 1.00 12.34 H new ATOM 0 HB2 PHE A 27 4.787 -9.116 5.985 1.00 52.45 H new ATOM 0 HB3 PHE A 27 5.621 -8.338 7.315 1.00 52.45 H new ATOM 0 HD1 PHE A 27 4.244 -7.812 9.090 1.00 21.20 H new ATOM 0 HD2 PHE A 27 2.676 -7.501 5.139 1.00 13.42 H new ATOM 0 HE1 PHE A 27 2.090 -7.067 10.005 1.00 44.41 H new ATOM 0 HE2 PHE A 27 0.524 -6.749 6.053 1.00 22.04 H new ATOM 0 HZ PHE A 27 0.224 -6.536 8.488 1.00 55.32 H new ATOM 381 N TYR A 28 7.482 -8.215 4.485 1.00 24.15 N ATOM 382 CA TYR A 28 8.897 -8.518 4.306 1.00 42.22 C ATOM 383 C TYR A 28 9.566 -7.481 3.409 1.00 64.32 C ATOM 384 O TYR A 28 10.608 -6.925 3.755 1.00 52.42 O ATOM 385 CB TYR A 28 9.069 -9.915 3.708 1.00 43.05 C ATOM 386 CG TYR A 28 8.589 -11.026 4.614 1.00 43.42 C ATOM 387 CD1 TYR A 28 9.426 -11.570 5.581 1.00 4.24 C ATOM 388 CD2 TYR A 28 7.300 -11.532 4.503 1.00 65.43 C ATOM 389 CE1 TYR A 28 8.994 -12.585 6.411 1.00 31.12 C ATOM 390 CE2 TYR A 28 6.858 -12.547 5.330 1.00 14.24 C ATOM 391 CZ TYR A 28 7.708 -13.070 6.282 1.00 71.23 C ATOM 392 OH TYR A 28 7.273 -14.082 7.107 1.00 4.41 O ATOM 0 H TYR A 28 6.863 -8.685 3.825 1.00 24.15 H new ATOM 0 HA TYR A 28 9.376 -8.488 5.284 1.00 42.22 H new ATOM 0 HB2 TYR A 28 8.525 -9.967 2.765 1.00 43.05 H new ATOM 0 HB3 TYR A 28 10.122 -10.075 3.478 1.00 43.05 H new ATOM 0 HD1 TYR A 28 10.432 -11.192 5.685 1.00 4.24 H new ATOM 0 HD2 TYR A 28 6.632 -11.125 3.758 1.00 65.43 H new ATOM 0 HE1 TYR A 28 9.658 -12.997 7.157 1.00 31.12 H new ATOM 0 HE2 TYR A 28 5.853 -12.929 5.231 1.00 14.24 H new ATOM 0 HH TYR A 28 6.345 -14.307 6.887 1.00 4.41 H new ATOM 401 N ALA A 29 8.960 -7.228 2.254 1.00 61.12 N ATOM 402 CA ALA A 29 9.494 -6.256 1.308 1.00 21.34 C ATOM 403 C ALA A 29 9.392 -4.839 1.860 1.00 24.31 C ATOM 404 O ALA A 29 10.310 -4.034 1.702 1.00 43.14 O ATOM 405 CB ALA A 29 8.765 -6.361 -0.023 1.00 2.14 C ATOM 0 H ALA A 29 8.099 -7.683 1.951 1.00 61.12 H new ATOM 0 HA ALA A 29 10.549 -6.480 1.151 1.00 21.34 H new ATOM 0 HB1 ALA A 29 9.174 -5.630 -0.720 1.00 2.14 H new ATOM 0 HB2 ALA A 29 8.895 -7.363 -0.431 1.00 2.14 H new ATOM 0 HB3 ALA A 29 7.703 -6.165 0.127 1.00 2.14 H new ATOM 411 N ALA A 30 8.271 -4.539 2.506 1.00 71.15 N ATOM 412 CA ALA A 30 8.050 -3.219 3.082 1.00 3.03 C ATOM 413 C ALA A 30 8.037 -2.143 2.001 1.00 12.05 C ATOM 414 O ALA A 30 8.054 -0.949 2.298 1.00 32.52 O ATOM 415 CB ALA A 30 9.117 -2.911 4.122 1.00 72.24 C ATOM 0 H ALA A 30 7.501 -5.193 2.644 1.00 71.15 H new ATOM 0 HA ALA A 30 7.074 -3.221 3.568 1.00 3.03 H new ATOM 0 HB1 ALA A 30 8.939 -1.922 4.544 1.00 72.24 H new ATOM 0 HB2 ALA A 30 9.077 -3.657 4.916 1.00 72.24 H new ATOM 0 HB3 ALA A 30 10.100 -2.934 3.652 1.00 72.24 H new ATOM 421 N LYS A 31 8.007 -2.575 0.744 1.00 34.24 N ATOM 422 CA LYS A 31 7.992 -1.649 -0.382 1.00 22.22 C ATOM 423 C LYS A 31 7.079 -2.160 -1.493 1.00 22.40 C ATOM 424 O LYS A 31 7.051 -3.355 -1.787 1.00 1.32 O ATOM 425 CB LYS A 31 9.409 -1.449 -0.924 1.00 4.22 C ATOM 426 CG LYS A 31 9.448 -0.924 -2.349 1.00 12.42 C ATOM 427 CD LYS A 31 9.550 -2.056 -3.359 1.00 61.02 C ATOM 428 CE LYS A 31 10.976 -2.571 -3.475 1.00 62.44 C ATOM 429 NZ LYS A 31 11.206 -3.767 -2.618 1.00 3.33 N ATOM 0 H LYS A 31 7.993 -3.560 0.480 1.00 34.24 H new ATOM 0 HA LYS A 31 7.607 -0.692 -0.029 1.00 22.22 H new ATOM 0 HB2 LYS A 31 9.942 -0.754 -0.275 1.00 4.22 H new ATOM 0 HB3 LYS A 31 9.943 -2.399 -0.881 1.00 4.22 H new ATOM 0 HG2 LYS A 31 8.550 -0.339 -2.547 1.00 12.42 H new ATOM 0 HG3 LYS A 31 10.298 -0.252 -2.467 1.00 12.42 H new ATOM 0 HD2 LYS A 31 8.890 -2.871 -3.062 1.00 61.02 H new ATOM 0 HD3 LYS A 31 9.207 -1.708 -4.333 1.00 61.02 H new ATOM 0 HE2 LYS A 31 11.188 -2.823 -4.514 1.00 62.44 H new ATOM 0 HE3 LYS A 31 11.671 -1.781 -3.190 1.00 62.44 H new ATOM 0 HZ1 LYS A 31 11.879 -4.406 -3.087 1.00 3.33 H new ATOM 0 HZ2 LYS A 31 11.594 -3.467 -1.701 1.00 3.33 H new ATOM 0 HZ3 LYS A 31 10.305 -4.264 -2.467 1.00 3.33 H new ATOM 439 N CYS A 32 6.335 -1.246 -2.108 1.00 14.43 N ATOM 440 CA CYS A 32 5.422 -1.603 -3.187 1.00 55.04 C ATOM 441 C CYS A 32 6.140 -2.413 -4.262 1.00 42.15 C ATOM 442 O CYS A 32 7.027 -1.905 -4.949 1.00 65.14 O ATOM 443 CB CYS A 32 4.812 -0.343 -3.804 1.00 44.43 C ATOM 444 SG CYS A 32 3.007 -0.211 -3.592 1.00 21.24 S ATOM 0 H CYS A 32 6.347 -0.253 -1.877 1.00 14.43 H new ATOM 0 HA CYS A 32 4.625 -2.217 -2.767 1.00 55.04 H new ATOM 0 HB2 CYS A 32 5.285 0.532 -3.358 1.00 44.43 H new ATOM 0 HB3 CYS A 32 5.045 -0.323 -4.869 1.00 44.43 H new ATOM 448 N VAL A 33 5.753 -3.677 -4.402 1.00 0.54 N ATOM 449 CA VAL A 33 6.358 -4.557 -5.395 1.00 35.11 C ATOM 450 C VAL A 33 5.331 -5.011 -6.426 1.00 1.55 C ATOM 451 O VAL A 33 4.227 -5.427 -6.076 1.00 55.23 O ATOM 452 CB VAL A 33 6.989 -5.797 -4.734 1.00 31.33 C ATOM 453 CG1 VAL A 33 8.361 -5.460 -4.168 1.00 71.52 C ATOM 454 CG2 VAL A 33 6.076 -6.345 -3.648 1.00 3.21 C ATOM 0 H VAL A 33 5.023 -4.115 -3.840 1.00 0.54 H new ATOM 0 HA VAL A 33 7.139 -3.983 -5.894 1.00 35.11 H new ATOM 0 HB VAL A 33 7.115 -6.568 -5.494 1.00 31.33 H new ATOM 0 HG11 VAL A 33 8.792 -6.348 -3.705 1.00 71.52 H new ATOM 0 HG12 VAL A 33 9.012 -5.118 -4.972 1.00 71.52 H new ATOM 0 HG13 VAL A 33 8.263 -4.672 -3.421 1.00 71.52 H new ATOM 0 HG21 VAL A 33 6.538 -7.221 -3.192 1.00 3.21 H new ATOM 0 HG22 VAL A 33 5.917 -5.581 -2.887 1.00 3.21 H new ATOM 0 HG23 VAL A 33 5.118 -6.626 -4.086 1.00 3.21 H new ATOM 464 N SER A 34 5.703 -4.930 -7.699 1.00 34.41 N ATOM 465 CA SER A 34 4.813 -5.330 -8.783 1.00 1.31 C ATOM 466 C SER A 34 4.308 -6.755 -8.573 1.00 14.03 C ATOM 467 O SER A 34 5.001 -7.591 -7.994 1.00 14.13 O ATOM 468 CB SER A 34 5.534 -5.225 -10.128 1.00 75.31 C ATOM 469 OG SER A 34 4.684 -5.615 -11.193 1.00 52.24 O ATOM 0 H SER A 34 6.615 -4.591 -8.006 1.00 34.41 H new ATOM 0 HA SER A 34 3.956 -4.656 -8.785 1.00 1.31 H new ATOM 0 HB2 SER A 34 5.872 -4.201 -10.284 1.00 75.31 H new ATOM 0 HB3 SER A 34 6.423 -5.856 -10.118 1.00 75.31 H new ATOM 0 HG SER A 34 5.167 -5.538 -12.042 1.00 52.24 H new