USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 194 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 13 CYS SG : rot 176:sc= -0.748 USER MOD Set 1.2: A 16 CYS SG : rot -104:sc= -0.779 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -3 K(o=-10,f=-14) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -5.9 X(o=-10,f=-11!) USER MOD Set 2.1: A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc=-0.00183 USER MOD Single : A 14 SER OG : rot -53:sc= 0.831 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0.00165 USER MOD Single : A 25 GLN : amide:sc= -0.0759 K(o=-0.076,f=-1.4) USER MOD Single : A 30 GLN : amide:sc= -0.185 K(o=-0.18,f=-0.69) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 4.580 5.022 -5.464 1.00 0.00 N ATOM 82 CA LYS A 9 4.670 5.113 -4.011 1.00 0.00 C ATOM 83 C LYS A 9 5.467 3.944 -3.441 1.00 0.00 C ATOM 84 O LYS A 9 5.381 2.812 -3.918 1.00 0.00 O ATOM 85 CB LYS A 9 3.269 5.138 -3.394 1.00 0.00 C ATOM 86 CG LYS A 9 2.387 6.251 -3.933 1.00 0.00 C ATOM 87 CD LYS A 9 1.003 6.218 -3.307 1.00 0.00 C ATOM 88 CE LYS A 9 0.115 7.322 -3.861 1.00 0.00 C ATOM 89 NZ LYS A 9 -0.945 7.718 -2.893 1.00 0.00 N ATOM 0 HA LYS A 9 5.188 6.039 -3.761 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.783 4.180 -3.577 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.359 5.248 -2.313 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.854 7.215 -3.734 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.300 6.156 -5.015 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.541 5.249 -3.495 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.089 6.326 -2.226 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.726 8.191 -4.107 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.348 6.985 -4.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.529 8.472 -3.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.544 6.895 -2.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.504 8.063 -2.017 1.00 0.00 H new ATOM 103 N PRO A 10 6.259 4.221 -2.396 1.00 0.00 N ATOM 104 CA PRO A 10 7.085 3.205 -1.737 1.00 0.00 C ATOM 105 C PRO A 10 6.250 2.193 -0.960 1.00 0.00 C ATOM 106 O PRO A 10 6.412 0.983 -1.123 1.00 0.00 O ATOM 107 CB PRO A 10 7.959 4.022 -0.782 1.00 0.00 C ATOM 108 CG PRO A 10 7.172 5.257 -0.512 1.00 0.00 C ATOM 109 CD PRO A 10 6.410 5.548 -1.775 1.00 0.00 C ATOM 0 HA PRO A 10 7.652 2.613 -2.455 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.161 3.473 0.137 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.924 4.258 -1.232 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.493 5.111 0.328 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.827 6.088 -0.252 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.443 6.006 -1.565 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.954 6.235 -2.423 1.00 0.00 H new ATOM 117 N TYR A 11 5.356 2.695 -0.116 1.00 0.00 N ATOM 118 CA TYR A 11 4.496 1.835 0.688 1.00 0.00 C ATOM 119 C TYR A 11 3.422 1.179 -0.175 1.00 0.00 C ATOM 120 O TYR A 11 2.763 1.842 -0.976 1.00 0.00 O ATOM 121 CB TYR A 11 3.842 2.639 1.813 1.00 0.00 C ATOM 122 CG TYR A 11 4.829 3.412 2.657 1.00 0.00 C ATOM 123 CD1 TYR A 11 5.224 4.695 2.300 1.00 0.00 C ATOM 124 CD2 TYR A 11 5.366 2.859 3.814 1.00 0.00 C ATOM 125 CE1 TYR A 11 6.127 5.405 3.069 1.00 0.00 C ATOM 126 CE2 TYR A 11 6.268 3.562 4.589 1.00 0.00 C ATOM 127 CZ TYR A 11 6.646 4.834 4.212 1.00 0.00 C ATOM 128 OH TYR A 11 7.544 5.538 4.981 1.00 0.00 O ATOM 0 H TYR A 11 5.208 3.694 0.029 1.00 0.00 H new ATOM 0 HA TYR A 11 5.115 1.051 1.124 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.123 3.335 1.380 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.281 1.960 2.455 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.819 5.146 1.406 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.073 1.863 4.112 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.424 6.401 2.776 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.675 3.118 5.485 1.00 0.00 H new ATOM 0 HH TYR A 11 7.812 4.994 5.751 1.00 0.00 H new ATOM 138 N VAL A 12 3.250 -0.128 -0.004 1.00 0.00 N ATOM 139 CA VAL A 12 2.255 -0.874 -0.764 1.00 0.00 C ATOM 140 C VAL A 12 1.553 -1.905 0.112 1.00 0.00 C ATOM 141 O VAL A 12 2.149 -2.907 0.511 1.00 0.00 O ATOM 142 CB VAL A 12 2.892 -1.590 -1.970 1.00 0.00 C ATOM 143 CG1 VAL A 12 1.849 -2.407 -2.718 1.00 0.00 C ATOM 144 CG2 VAL A 12 3.557 -0.583 -2.896 1.00 0.00 C ATOM 0 H VAL A 12 3.787 -0.692 0.655 1.00 0.00 H new ATOM 0 HA VAL A 12 1.524 -0.150 -1.124 1.00 0.00 H new ATOM 0 HB VAL A 12 3.658 -2.273 -1.603 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.317 -2.906 -3.567 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.423 -3.154 -2.048 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.058 -1.748 -3.076 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.002 -1.106 -3.743 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.812 0.126 -3.258 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.334 -0.046 -2.352 1.00 0.00 H new ATOM 154 N CYS A 13 0.283 -1.654 0.410 1.00 0.00 N ATOM 155 CA CYS A 13 -0.502 -2.560 1.239 1.00 0.00 C ATOM 156 C CYS A 13 -0.298 -4.009 0.807 1.00 0.00 C ATOM 157 O CYS A 13 -0.560 -4.368 -0.341 1.00 0.00 O ATOM 158 CB CYS A 13 -1.987 -2.198 1.163 1.00 0.00 C ATOM 159 SG CYS A 13 -3.092 -3.425 1.932 1.00 0.00 S ATOM 0 H CYS A 13 -0.225 -0.830 0.089 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.161 -2.455 2.269 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.140 -1.233 1.647 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.268 -2.078 0.117 1.00 0.00 H new ATOM 0 HG CYS A 13 -4.318 -2.994 1.886 1.00 0.00 H new ATOM 164 N SER A 14 0.172 -4.837 1.735 1.00 0.00 N ATOM 165 CA SER A 14 0.416 -6.246 1.449 1.00 0.00 C ATOM 166 C SER A 14 -0.859 -7.065 1.630 1.00 0.00 C ATOM 167 O SER A 14 -0.809 -8.234 2.014 1.00 0.00 O ATOM 168 CB SER A 14 1.518 -6.790 2.360 1.00 0.00 C ATOM 169 OG SER A 14 1.841 -8.129 2.026 1.00 0.00 O ATOM 0 H SER A 14 0.391 -4.556 2.691 1.00 0.00 H new ATOM 0 HA SER A 14 0.738 -6.330 0.411 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.407 -6.166 2.273 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.193 -6.739 3.399 1.00 0.00 H new ATOM 0 HG SER A 14 1.024 -8.669 2.013 1.00 0.00 H new ATOM 175 N ASP A 15 -1.998 -6.443 1.350 1.00 0.00 N ATOM 176 CA ASP A 15 -3.287 -7.113 1.480 1.00 0.00 C ATOM 177 C ASP A 15 -4.041 -7.103 0.154 1.00 0.00 C ATOM 178 O ASP A 15 -4.506 -8.142 -0.316 1.00 0.00 O ATOM 179 CB ASP A 15 -4.129 -6.440 2.565 1.00 0.00 C ATOM 180 CG ASP A 15 -5.141 -7.385 3.183 1.00 0.00 C ATOM 181 OD1 ASP A 15 -6.100 -7.768 2.481 1.00 0.00 O ATOM 182 OD2 ASP A 15 -4.974 -7.741 4.369 1.00 0.00 O ATOM 0 H ASP A 15 -2.056 -5.476 1.031 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.103 -8.149 1.765 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.471 -6.056 3.345 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -4.650 -5.584 2.137 1.00 0.00 H new ATOM 187 N CYS A 16 -4.161 -5.923 -0.444 1.00 0.00 N ATOM 188 CA CYS A 16 -4.859 -5.776 -1.715 1.00 0.00 C ATOM 189 C CYS A 16 -3.901 -5.325 -2.814 1.00 0.00 C ATOM 190 O CYS A 16 -3.916 -5.859 -3.922 1.00 0.00 O ATOM 191 CB CYS A 16 -6.005 -4.771 -1.578 1.00 0.00 C ATOM 192 SG CYS A 16 -5.469 -3.092 -1.114 1.00 0.00 S ATOM 0 H CYS A 16 -3.783 -5.053 -0.068 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.268 -6.748 -1.991 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.545 -4.720 -2.524 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.707 -5.137 -0.829 1.00 0.00 H new ATOM 0 HG CYS A 16 -5.744 -2.879 0.139 1.00 0.00 H new ATOM 197 N GLY A 17 -3.068 -4.339 -2.497 1.00 0.00 N ATOM 198 CA GLY A 17 -2.114 -3.833 -3.467 1.00 0.00 C ATOM 199 C GLY A 17 -2.221 -2.333 -3.657 1.00 0.00 C ATOM 200 O GLY A 17 -1.955 -1.817 -4.743 1.00 0.00 O ATOM 0 H GLY A 17 -3.036 -3.881 -1.586 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.104 -4.084 -3.144 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.275 -4.330 -4.424 1.00 0.00 H new ATOM 204 N LYS A 18 -2.614 -1.631 -2.600 1.00 0.00 N ATOM 205 CA LYS A 18 -2.756 -0.181 -2.654 1.00 0.00 C ATOM 206 C LYS A 18 -1.479 0.510 -2.187 1.00 0.00 C ATOM 207 O LYS A 18 -0.990 0.252 -1.087 1.00 0.00 O ATOM 208 CB LYS A 18 -3.937 0.269 -1.791 1.00 0.00 C ATOM 209 CG LYS A 18 -4.551 1.584 -2.238 1.00 0.00 C ATOM 210 CD LYS A 18 -5.891 1.831 -1.564 1.00 0.00 C ATOM 211 CE LYS A 18 -6.999 1.016 -2.211 1.00 0.00 C ATOM 212 NZ LYS A 18 -8.329 1.668 -2.057 1.00 0.00 N ATOM 0 H LYS A 18 -2.840 -2.043 -1.695 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.942 0.102 -3.690 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.704 -0.505 -1.808 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.605 0.366 -0.757 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.870 2.402 -2.006 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.683 1.576 -3.320 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.820 1.576 -0.507 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.138 2.891 -1.620 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.780 0.883 -3.270 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.028 0.022 -1.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.058 1.082 -2.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.549 1.773 -1.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.310 2.606 -2.506 1.00 0.00 H new ATOM 226 N ALA A 19 -0.945 1.388 -3.028 1.00 0.00 N ATOM 227 CA ALA A 19 0.273 2.118 -2.699 1.00 0.00 C ATOM 228 C ALA A 19 -0.045 3.409 -1.952 1.00 0.00 C ATOM 229 O ALA A 19 -1.071 4.043 -2.197 1.00 0.00 O ATOM 230 CB ALA A 19 1.066 2.419 -3.963 1.00 0.00 C ATOM 0 H ALA A 19 -1.337 1.612 -3.943 1.00 0.00 H new ATOM 0 HA ALA A 19 0.878 1.490 -2.045 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.973 2.964 -3.702 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.334 1.484 -4.456 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.460 3.024 -4.637 1.00 0.00 H new ATOM 236 N PHE A 20 0.841 3.792 -1.038 1.00 0.00 N ATOM 237 CA PHE A 20 0.654 5.006 -0.253 1.00 0.00 C ATOM 238 C PHE A 20 1.967 5.771 -0.112 1.00 0.00 C ATOM 239 O PHE A 20 3.019 5.181 0.135 1.00 0.00 O ATOM 240 CB PHE A 20 0.098 4.664 1.131 1.00 0.00 C ATOM 241 CG PHE A 20 -1.227 3.958 1.087 1.00 0.00 C ATOM 242 CD1 PHE A 20 -1.289 2.577 0.998 1.00 0.00 C ATOM 243 CD2 PHE A 20 -2.411 4.676 1.137 1.00 0.00 C ATOM 244 CE1 PHE A 20 -2.507 1.926 0.957 1.00 0.00 C ATOM 245 CE2 PHE A 20 -3.632 4.031 1.097 1.00 0.00 C ATOM 246 CZ PHE A 20 -3.680 2.653 1.008 1.00 0.00 C ATOM 0 H PHE A 20 1.696 3.279 -0.823 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.061 5.641 -0.777 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.817 4.037 1.658 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.008 5.582 1.708 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.375 2.003 0.960 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.379 5.753 1.208 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.542 0.849 0.885 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -4.547 4.603 1.135 1.00 0.00 H new ATOM 0 HZ PHE A 20 -4.633 2.146 0.978 1.00 0.00 H new ATOM 256 N THR A 21 1.897 7.089 -0.272 1.00 0.00 N ATOM 257 CA THR A 21 3.079 7.935 -0.165 1.00 0.00 C ATOM 258 C THR A 21 3.634 7.926 1.255 1.00 0.00 C ATOM 259 O THR A 21 4.843 7.817 1.458 1.00 0.00 O ATOM 260 CB THR A 21 2.769 9.387 -0.574 1.00 0.00 C ATOM 261 OG1 THR A 21 2.176 9.413 -1.877 1.00 0.00 O ATOM 262 CG2 THR A 21 4.034 10.232 -0.570 1.00 0.00 C ATOM 0 H THR A 21 1.034 7.593 -0.476 1.00 0.00 H new ATOM 0 HA THR A 21 3.825 7.525 -0.846 1.00 0.00 H new ATOM 0 HB THR A 21 2.070 9.804 0.151 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.980 10.340 -2.129 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.790 11.253 -0.862 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.467 10.234 0.430 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.753 9.815 -1.275 1.00 0.00 H new ATOM 270 N PHE A 22 2.743 8.042 2.234 1.00 0.00 N ATOM 271 CA PHE A 22 3.145 8.048 3.636 1.00 0.00 C ATOM 272 C PHE A 22 2.890 6.688 4.280 1.00 0.00 C ATOM 273 O PHE A 22 2.079 5.900 3.794 1.00 0.00 O ATOM 274 CB PHE A 22 2.390 9.137 4.400 1.00 0.00 C ATOM 275 CG PHE A 22 2.382 10.465 3.700 1.00 0.00 C ATOM 276 CD1 PHE A 22 3.474 11.314 3.783 1.00 0.00 C ATOM 277 CD2 PHE A 22 1.282 10.866 2.959 1.00 0.00 C ATOM 278 CE1 PHE A 22 3.471 12.537 3.140 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.273 12.088 2.313 1.00 0.00 C ATOM 280 CZ PHE A 22 2.368 12.925 2.404 1.00 0.00 C ATOM 0 H PHE A 22 1.738 8.133 2.083 1.00 0.00 H new ATOM 0 HA PHE A 22 4.214 8.257 3.681 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.361 8.812 4.558 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.841 9.257 5.385 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.339 11.016 4.358 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.422 10.217 2.885 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.329 13.188 3.213 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.410 12.388 1.737 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.362 13.881 1.901 1.00 0.00 H new ATOM 290 N LYS A 23 3.590 6.420 5.378 1.00 0.00 N ATOM 291 CA LYS A 23 3.440 5.157 6.091 1.00 0.00 C ATOM 292 C LYS A 23 2.177 5.161 6.946 1.00 0.00 C ATOM 293 O LYS A 23 1.459 4.163 7.013 1.00 0.00 O ATOM 294 CB LYS A 23 4.664 4.898 6.972 1.00 0.00 C ATOM 295 CG LYS A 23 4.656 3.533 7.639 1.00 0.00 C ATOM 296 CD LYS A 23 5.463 3.536 8.927 1.00 0.00 C ATOM 297 CE LYS A 23 5.086 2.367 9.823 1.00 0.00 C ATOM 298 NZ LYS A 23 5.513 2.589 11.233 1.00 0.00 N ATOM 0 H LYS A 23 4.266 7.061 5.793 1.00 0.00 H new ATOM 0 HA LYS A 23 3.355 4.359 5.353 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.564 4.991 6.365 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.717 5.669 7.741 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.629 3.238 7.853 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.065 2.790 6.954 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.526 3.487 8.692 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.297 4.472 9.460 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.007 2.217 9.790 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.547 1.455 9.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.238 1.770 11.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.546 2.707 11.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.054 3.445 11.604 1.00 0.00 H new ATOM 312 N SER A 24 1.911 6.289 7.596 1.00 0.00 N ATOM 313 CA SER A 24 0.735 6.422 8.448 1.00 0.00 C ATOM 314 C SER A 24 -0.542 6.152 7.658 1.00 0.00 C ATOM 315 O SER A 24 -1.524 5.648 8.200 1.00 0.00 O ATOM 316 CB SER A 24 0.681 7.821 9.064 1.00 0.00 C ATOM 317 OG SER A 24 0.931 8.818 8.089 1.00 0.00 O ATOM 0 H SER A 24 2.494 7.125 7.549 1.00 0.00 H new ATOM 0 HA SER A 24 0.810 5.684 9.246 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.298 7.986 9.514 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.417 7.898 9.864 1.00 0.00 H new ATOM 0 HG SER A 24 0.889 9.703 8.508 1.00 0.00 H new ATOM 323 N GLN A 25 -0.518 6.491 6.373 1.00 0.00 N ATOM 324 CA GLN A 25 -1.673 6.287 5.508 1.00 0.00 C ATOM 325 C GLN A 25 -1.952 4.800 5.314 1.00 0.00 C ATOM 326 O GLN A 25 -3.100 4.358 5.386 1.00 0.00 O ATOM 327 CB GLN A 25 -1.446 6.956 4.151 1.00 0.00 C ATOM 328 CG GLN A 25 -1.709 8.453 4.159 1.00 0.00 C ATOM 329 CD GLN A 25 -3.185 8.785 4.254 1.00 0.00 C ATOM 330 OE1 GLN A 25 -4.042 7.921 4.063 1.00 0.00 O ATOM 331 NE2 GLN A 25 -3.491 10.043 4.552 1.00 0.00 N ATOM 0 H GLN A 25 0.289 6.908 5.908 1.00 0.00 H new ATOM 0 HA GLN A 25 -2.539 6.741 5.989 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.418 6.778 3.835 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.093 6.486 3.411 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.184 8.906 5.000 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.299 8.895 3.251 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.749 10.726 4.702 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.468 10.325 4.631 1.00 0.00 H new ATOM 340 N LEU A 26 -0.896 4.032 5.068 1.00 0.00 N ATOM 341 CA LEU A 26 -1.027 2.594 4.864 1.00 0.00 C ATOM 342 C LEU A 26 -1.568 1.913 6.117 1.00 0.00 C ATOM 343 O LEU A 26 -2.543 1.164 6.057 1.00 0.00 O ATOM 344 CB LEU A 26 0.325 1.988 4.483 1.00 0.00 C ATOM 345 CG LEU A 26 0.385 0.461 4.431 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.537 -0.073 3.346 1.00 0.00 C ATOM 347 CD2 LEU A 26 1.814 -0.009 4.198 1.00 0.00 C ATOM 0 H LEU A 26 0.060 4.381 5.005 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.734 2.430 4.051 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.612 2.376 3.506 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.071 2.337 5.197 1.00 0.00 H new ATOM 0 HG LEU A 26 0.047 0.070 5.391 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.481 -1.161 3.324 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.562 0.233 3.556 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.230 0.326 2.379 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.838 -1.098 4.164 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.179 0.392 3.252 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.450 0.342 5.011 1.00 0.00 H new ATOM 359 N ILE A 27 -0.929 2.179 7.251 1.00 0.00 N ATOM 360 CA ILE A 27 -1.348 1.595 8.519 1.00 0.00 C ATOM 361 C ILE A 27 -2.861 1.672 8.686 1.00 0.00 C ATOM 362 O ILE A 27 -3.508 0.688 9.048 1.00 0.00 O ATOM 363 CB ILE A 27 -0.674 2.297 9.713 1.00 0.00 C ATOM 364 CG1 ILE A 27 0.848 2.207 9.593 1.00 0.00 C ATOM 365 CG2 ILE A 27 -1.146 1.684 11.023 1.00 0.00 C ATOM 366 CD1 ILE A 27 1.581 3.257 10.398 1.00 0.00 C ATOM 0 H ILE A 27 -0.119 2.795 7.318 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.039 0.550 8.502 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.958 3.349 9.704 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.172 1.219 9.919 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.128 2.304 8.544 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.661 2.191 11.857 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.227 1.797 11.109 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.889 0.625 11.043 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.656 3.133 10.265 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.286 4.249 10.057 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.331 3.147 11.453 1.00 0.00 H new ATOM 378 N VAL A 28 -3.422 2.847 8.419 1.00 0.00 N ATOM 379 CA VAL A 28 -4.861 3.053 8.537 1.00 0.00 C ATOM 380 C VAL A 28 -5.621 2.217 7.513 1.00 0.00 C ATOM 381 O VAL A 28 -6.608 1.559 7.842 1.00 0.00 O ATOM 382 CB VAL A 28 -5.233 4.536 8.352 1.00 0.00 C ATOM 383 CG1 VAL A 28 -6.740 4.721 8.429 1.00 0.00 C ATOM 384 CG2 VAL A 28 -4.527 5.395 9.390 1.00 0.00 C ATOM 0 H VAL A 28 -2.902 3.671 8.119 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.145 2.738 9.541 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.902 4.856 7.364 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -6.984 5.775 8.296 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -7.219 4.136 7.644 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.099 4.385 9.402 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.801 6.440 9.245 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.825 5.077 10.389 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.448 5.284 9.281 1.00 0.00 H new ATOM 394 N HIS A 29 -5.153 2.247 6.269 1.00 0.00 N ATOM 395 CA HIS A 29 -5.788 1.491 5.195 1.00 0.00 C ATOM 396 C HIS A 29 -5.828 0.003 5.529 1.00 0.00 C ATOM 397 O HIS A 29 -6.902 -0.585 5.653 1.00 0.00 O ATOM 398 CB HIS A 29 -5.043 1.711 3.878 1.00 0.00 C ATOM 399 CG HIS A 29 -5.341 0.672 2.841 1.00 0.00 C ATOM 400 ND1 HIS A 29 -6.330 0.818 1.892 1.00 0.00 N ATOM 401 CD2 HIS A 29 -4.771 -0.533 2.607 1.00 0.00 C ATOM 402 CE1 HIS A 29 -6.357 -0.253 1.120 1.00 0.00 C ATOM 403 NE2 HIS A 29 -5.420 -1.088 1.532 1.00 0.00 N ATOM 0 H HIS A 29 -4.337 2.786 5.980 1.00 0.00 H new ATOM 0 HA HIS A 29 -6.812 1.849 5.088 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -5.303 2.693 3.482 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.971 1.720 4.074 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -6.945 1.627 1.800 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.957 -0.976 3.162 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -7.031 -0.418 0.292 1.00 0.00 H new ATOM 411 N GLN A 30 -4.652 -0.598 5.670 1.00 0.00 N ATOM 412 CA GLN A 30 -4.554 -2.018 5.987 1.00 0.00 C ATOM 413 C GLN A 30 -5.695 -2.452 6.902 1.00 0.00 C ATOM 414 O GLN A 30 -6.163 -3.587 6.830 1.00 0.00 O ATOM 415 CB GLN A 30 -3.209 -2.323 6.651 1.00 0.00 C ATOM 416 CG GLN A 30 -2.023 -2.197 5.708 1.00 0.00 C ATOM 417 CD GLN A 30 -0.834 -3.024 6.152 1.00 0.00 C ATOM 418 OE1 GLN A 30 -0.746 -3.434 7.310 1.00 0.00 O ATOM 419 NE2 GLN A 30 0.090 -3.275 5.232 1.00 0.00 N ATOM 0 H GLN A 30 -3.754 -0.125 5.570 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.627 -2.578 5.055 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.067 -1.645 7.493 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.234 -3.334 7.057 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.324 -2.509 4.708 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.727 -1.150 5.640 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.023 -2.916 4.284 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.913 -3.827 5.473 1.00 0.00 H new ATOM 428 N GLY A 31 -6.137 -1.539 7.762 1.00 0.00 N ATOM 429 CA GLY A 31 -7.219 -1.847 8.678 1.00 0.00 C ATOM 430 C GLY A 31 -8.449 -2.375 7.967 1.00 0.00 C ATOM 431 O GLY A 31 -9.019 -3.390 8.369 1.00 0.00 O ATOM 0 H GLY A 31 -5.765 -0.592 7.840 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.878 -2.586 9.403 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -7.484 -0.950 9.237 1.00 0.00 H new ATOM 435 N ILE A 32 -8.861 -1.685 6.909 1.00 0.00 N ATOM 436 CA ILE A 32 -10.031 -2.091 6.141 1.00 0.00 C ATOM 437 C ILE A 32 -10.091 -3.607 5.989 1.00 0.00 C ATOM 438 O ILE A 32 -11.164 -4.181 5.800 1.00 0.00 O ATOM 439 CB ILE A 32 -10.039 -1.445 4.742 1.00 0.00 C ATOM 440 CG1 ILE A 32 -8.924 -2.037 3.877 1.00 0.00 C ATOM 441 CG2 ILE A 32 -9.884 0.064 4.855 1.00 0.00 C ATOM 442 CD1 ILE A 32 -9.259 -2.074 2.403 1.00 0.00 C ATOM 0 H ILE A 32 -8.402 -0.842 6.564 1.00 0.00 H new ATOM 0 HA ILE A 32 -10.905 -1.749 6.695 1.00 0.00 H new ATOM 0 HB ILE A 32 -10.996 -1.658 4.265 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -8.015 -1.453 4.020 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -8.709 -3.050 4.218 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -9.891 0.506 3.859 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -10.709 0.472 5.439 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -8.940 0.297 5.348 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -8.424 -2.505 1.851 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -10.150 -2.682 2.248 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -9.445 -1.061 2.047 1.00 0.00 H new ATOM 454 N HIS A 33 -8.931 -4.250 6.073 1.00 0.00 N ATOM 455 CA HIS A 33 -8.851 -5.701 5.948 1.00 0.00 C ATOM 456 C HIS A 33 -8.958 -6.372 7.314 1.00 0.00 C ATOM 457 O HIS A 33 -8.136 -7.218 7.669 1.00 0.00 O ATOM 458 CB HIS A 33 -7.541 -6.104 5.270 1.00 0.00 C ATOM 459 CG HIS A 33 -7.336 -5.461 3.933 1.00 0.00 C ATOM 460 ND1 HIS A 33 -8.125 -5.738 2.836 1.00 0.00 N ATOM 461 CD2 HIS A 33 -6.426 -4.549 3.519 1.00 0.00 C ATOM 462 CE1 HIS A 33 -7.708 -5.025 1.805 1.00 0.00 C ATOM 463 NE2 HIS A 33 -6.678 -4.294 2.194 1.00 0.00 N ATOM 0 H HIS A 33 -8.034 -3.790 6.227 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.687 -6.034 5.333 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -6.708 -5.841 5.922 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.522 -7.187 5.150 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -8.908 -6.391 2.823 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -5.646 -4.104 4.120 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -8.136 -5.037 0.813 1.00 0.00 H new