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 172:sc= -0.69 USER MOD Set 1.2: A 16 CYS SG : rot -46:sc= -0.254 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -3.74! C(o=-8.2!,f=-9.1!) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -3.52! C(o=-8.2!,f=-8.9!) 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 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.457) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 30 GLN : amide:sc= -0.887 X(o=-0.89,f=-1) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 4.848 5.262 -5.246 1.00 0.00 N ATOM 82 CA LYS A 9 4.858 5.272 -3.788 1.00 0.00 C ATOM 83 C LYS A 9 5.632 4.078 -3.240 1.00 0.00 C ATOM 84 O LYS A 9 5.549 2.963 -3.757 1.00 0.00 O ATOM 85 CB LYS A 9 3.426 5.256 -3.248 1.00 0.00 C ATOM 86 CG LYS A 9 2.840 6.641 -3.037 1.00 0.00 C ATOM 87 CD LYS A 9 2.343 7.242 -4.341 1.00 0.00 C ATOM 88 CE LYS A 9 0.906 6.836 -4.631 1.00 0.00 C ATOM 89 NZ LYS A 9 -0.069 7.699 -3.910 1.00 0.00 N ATOM 0 HA LYS A 9 5.354 6.185 -3.460 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.791 4.704 -3.941 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.410 4.716 -2.301 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.017 6.584 -2.325 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.595 7.294 -2.599 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.412 8.329 -4.291 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.986 6.919 -5.160 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.721 6.896 -5.703 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.756 5.796 -4.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.037 7.391 -4.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.091 7.622 -2.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.057 8.688 -4.207 1.00 0.00 H new ATOM 103 N PRO A 10 6.402 4.312 -2.167 1.00 0.00 N ATOM 104 CA PRO A 10 7.205 3.267 -1.525 1.00 0.00 C ATOM 105 C PRO A 10 6.343 2.236 -0.803 1.00 0.00 C ATOM 106 O PRO A 10 6.499 1.032 -1.006 1.00 0.00 O ATOM 107 CB PRO A 10 8.062 4.043 -0.522 1.00 0.00 C ATOM 108 CG PRO A 10 7.278 5.275 -0.228 1.00 0.00 C ATOM 109 CD PRO A 10 6.549 5.616 -1.498 1.00 0.00 C ATOM 0 HA PRO A 10 7.785 2.696 -2.250 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.238 3.461 0.382 1.00 0.00 H new ATOM 0 HB3 PRO A 10 9.039 4.286 -0.940 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.578 5.106 0.590 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.933 6.091 0.077 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.581 6.075 -1.295 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.114 6.320 -2.109 1.00 0.00 H new ATOM 117 N TYR A 11 5.435 2.717 0.039 1.00 0.00 N ATOM 118 CA TYR A 11 4.550 1.836 0.792 1.00 0.00 C ATOM 119 C TYR A 11 3.494 1.217 -0.117 1.00 0.00 C ATOM 120 O TYR A 11 2.831 1.916 -0.884 1.00 0.00 O ATOM 121 CB TYR A 11 3.874 2.608 1.927 1.00 0.00 C ATOM 122 CG TYR A 11 4.834 3.432 2.755 1.00 0.00 C ATOM 123 CD1 TYR A 11 5.144 4.739 2.401 1.00 0.00 C ATOM 124 CD2 TYR A 11 5.430 2.903 3.894 1.00 0.00 C ATOM 125 CE1 TYR A 11 6.021 5.494 3.154 1.00 0.00 C ATOM 126 CE2 TYR A 11 6.307 3.652 4.654 1.00 0.00 C ATOM 127 CZ TYR A 11 6.599 4.947 4.280 1.00 0.00 C ATOM 128 OH TYR A 11 7.472 5.697 5.034 1.00 0.00 O ATOM 0 H TYR A 11 5.293 3.711 0.217 1.00 0.00 H new ATOM 0 HA TYR A 11 5.153 1.033 1.216 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.114 3.266 1.505 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.359 1.902 2.579 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.691 5.172 1.521 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.203 1.889 4.190 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.253 6.508 2.863 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.762 3.226 5.536 1.00 0.00 H new ATOM 0 HH TYR A 11 7.789 5.165 5.793 1.00 0.00 H new ATOM 138 N VAL A 12 3.341 -0.100 -0.026 1.00 0.00 N ATOM 139 CA VAL A 12 2.365 -0.815 -0.839 1.00 0.00 C ATOM 140 C VAL A 12 1.683 -1.917 -0.036 1.00 0.00 C ATOM 141 O VAL A 12 2.308 -2.915 0.325 1.00 0.00 O ATOM 142 CB VAL A 12 3.020 -1.435 -2.087 1.00 0.00 C ATOM 143 CG1 VAL A 12 1.998 -2.227 -2.889 1.00 0.00 C ATOM 144 CG2 VAL A 12 3.661 -0.354 -2.945 1.00 0.00 C ATOM 0 H VAL A 12 3.881 -0.694 0.603 1.00 0.00 H new ATOM 0 HA VAL A 12 1.620 -0.084 -1.154 1.00 0.00 H new ATOM 0 HB VAL A 12 3.802 -2.121 -1.762 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.479 -2.658 -3.767 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.590 -3.026 -2.270 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.192 -1.565 -3.205 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.119 -0.810 -3.823 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.899 0.358 -3.262 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.424 0.165 -2.366 1.00 0.00 H new ATOM 154 N CYS A 13 0.397 -1.730 0.241 1.00 0.00 N ATOM 155 CA CYS A 13 -0.372 -2.708 1.002 1.00 0.00 C ATOM 156 C CYS A 13 -0.135 -4.119 0.471 1.00 0.00 C ATOM 157 O CYS A 13 -0.414 -4.410 -0.692 1.00 0.00 O ATOM 158 CB CYS A 13 -1.864 -2.372 0.943 1.00 0.00 C ATOM 159 SG CYS A 13 -2.927 -3.555 1.832 1.00 0.00 S ATOM 0 H CYS A 13 -0.135 -0.910 -0.050 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.038 -2.669 2.039 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.018 -1.377 1.360 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.176 -2.333 -0.101 1.00 0.00 H new ATOM 0 HG CYS A 13 -4.144 -3.100 1.872 1.00 0.00 H new ATOM 164 N SER A 14 0.380 -4.990 1.331 1.00 0.00 N ATOM 165 CA SER A 14 0.658 -6.370 0.949 1.00 0.00 C ATOM 166 C SER A 14 -0.599 -7.227 1.056 1.00 0.00 C ATOM 167 O SER A 14 -0.523 -8.453 1.136 1.00 0.00 O ATOM 168 CB SER A 14 1.764 -6.953 1.830 1.00 0.00 C ATOM 169 OG SER A 14 3.034 -6.448 1.455 1.00 0.00 O ATOM 0 H SER A 14 0.614 -4.765 2.298 1.00 0.00 H new ATOM 0 HA SER A 14 0.991 -6.373 -0.089 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.567 -6.711 2.874 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.763 -8.040 1.749 1.00 0.00 H new ATOM 0 HG SER A 14 3.724 -6.834 2.034 1.00 0.00 H new ATOM 175 N ASP A 15 -1.755 -6.573 1.059 1.00 0.00 N ATOM 176 CA ASP A 15 -3.030 -7.274 1.156 1.00 0.00 C ATOM 177 C ASP A 15 -3.759 -7.265 -0.184 1.00 0.00 C ATOM 178 O ASP A 15 -4.132 -8.316 -0.707 1.00 0.00 O ATOM 179 CB ASP A 15 -3.908 -6.633 2.232 1.00 0.00 C ATOM 180 CG ASP A 15 -4.950 -7.591 2.776 1.00 0.00 C ATOM 181 OD1 ASP A 15 -5.817 -8.031 1.993 1.00 0.00 O ATOM 182 OD2 ASP A 15 -4.898 -7.900 3.985 1.00 0.00 O ATOM 0 H ASP A 15 -1.836 -5.558 0.995 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.827 -8.309 1.432 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.278 -6.283 3.050 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -4.406 -5.757 1.816 1.00 0.00 H new ATOM 187 N CYS A 16 -3.959 -6.073 -0.735 1.00 0.00 N ATOM 188 CA CYS A 16 -4.643 -5.926 -2.014 1.00 0.00 C ATOM 189 C CYS A 16 -3.694 -5.389 -3.081 1.00 0.00 C ATOM 190 O CYS A 16 -3.714 -5.837 -4.227 1.00 0.00 O ATOM 191 CB CYS A 16 -5.845 -4.990 -1.868 1.00 0.00 C ATOM 192 SG CYS A 16 -5.427 -3.337 -1.228 1.00 0.00 S ATOM 0 H CYS A 16 -3.657 -5.194 -0.315 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.992 -6.910 -2.326 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.327 -4.880 -2.840 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.573 -5.452 -1.202 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.641 -3.456 -0.200 1.00 0.00 H new ATOM 197 N GLY A 17 -2.862 -4.426 -2.695 1.00 0.00 N ATOM 198 CA GLY A 17 -1.917 -3.844 -3.630 1.00 0.00 C ATOM 199 C GLY A 17 -2.077 -2.342 -3.756 1.00 0.00 C ATOM 200 O GLY A 17 -1.776 -1.763 -4.800 1.00 0.00 O ATOM 0 H GLY A 17 -2.826 -4.039 -1.752 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.902 -4.072 -3.305 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.049 -4.304 -4.609 1.00 0.00 H new ATOM 204 N LYS A 18 -2.553 -1.707 -2.690 1.00 0.00 N ATOM 205 CA LYS A 18 -2.754 -0.263 -2.685 1.00 0.00 C ATOM 206 C LYS A 18 -1.474 0.462 -2.282 1.00 0.00 C ATOM 207 O LYS A 18 -0.896 0.184 -1.231 1.00 0.00 O ATOM 208 CB LYS A 18 -3.888 0.112 -1.728 1.00 0.00 C ATOM 209 CG LYS A 18 -4.343 1.555 -1.860 1.00 0.00 C ATOM 210 CD LYS A 18 -5.727 1.759 -1.267 1.00 0.00 C ATOM 211 CE LYS A 18 -6.022 3.234 -1.037 1.00 0.00 C ATOM 212 NZ LYS A 18 -6.343 3.940 -2.308 1.00 0.00 N ATOM 0 H LYS A 18 -2.807 -2.171 -1.818 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.023 0.045 -3.695 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.738 -0.546 -1.909 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.561 -0.065 -0.703 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.631 2.210 -1.358 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.351 1.840 -2.912 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.477 1.337 -1.936 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.803 1.220 -0.323 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.858 3.334 -0.345 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.161 3.708 -0.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.538 4.942 -2.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.535 3.867 -2.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.180 3.505 -2.745 1.00 0.00 H new ATOM 226 N ALA A 19 -1.037 1.394 -3.122 1.00 0.00 N ATOM 227 CA ALA A 19 0.172 2.162 -2.851 1.00 0.00 C ATOM 228 C ALA A 19 -0.129 3.367 -1.967 1.00 0.00 C ATOM 229 O ALA A 19 -1.232 3.913 -1.999 1.00 0.00 O ATOM 230 CB ALA A 19 0.816 2.610 -4.155 1.00 0.00 C ATOM 0 H ALA A 19 -1.503 1.636 -3.997 1.00 0.00 H new ATOM 0 HA ALA A 19 0.869 1.517 -2.316 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.718 3.182 -3.938 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.076 1.736 -4.751 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.116 3.233 -4.711 1.00 0.00 H new ATOM 236 N PHE A 20 0.858 3.777 -1.177 1.00 0.00 N ATOM 237 CA PHE A 20 0.697 4.917 -0.282 1.00 0.00 C ATOM 238 C PHE A 20 2.004 5.694 -0.152 1.00 0.00 C ATOM 239 O PHE A 20 3.090 5.114 -0.164 1.00 0.00 O ATOM 240 CB PHE A 20 0.231 4.447 1.098 1.00 0.00 C ATOM 241 CG PHE A 20 -1.035 3.639 1.060 1.00 0.00 C ATOM 242 CD1 PHE A 20 -0.995 2.277 0.809 1.00 0.00 C ATOM 243 CD2 PHE A 20 -2.263 4.241 1.276 1.00 0.00 C ATOM 244 CE1 PHE A 20 -2.158 1.531 0.773 1.00 0.00 C ATOM 245 CE2 PHE A 20 -3.430 3.501 1.242 1.00 0.00 C ATOM 246 CZ PHE A 20 -3.377 2.144 0.991 1.00 0.00 C ATOM 0 H PHE A 20 1.777 3.337 -1.138 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.058 5.578 -0.707 1.00 0.00 H new ATOM 0 HB2 PHE A 20 1.020 3.850 1.555 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.078 5.317 1.737 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.045 1.793 0.640 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.310 5.302 1.473 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.114 0.470 0.575 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -4.381 3.983 1.411 1.00 0.00 H new ATOM 0 HZ PHE A 20 -4.287 1.563 0.965 1.00 0.00 H new ATOM 256 N THR A 21 1.890 7.013 -0.028 1.00 0.00 N ATOM 257 CA THR A 21 3.061 7.872 0.102 1.00 0.00 C ATOM 258 C THR A 21 3.598 7.856 1.528 1.00 0.00 C ATOM 259 O THR A 21 4.806 7.754 1.746 1.00 0.00 O ATOM 260 CB THR A 21 2.739 9.324 -0.298 1.00 0.00 C ATOM 261 OG1 THR A 21 2.243 9.365 -1.640 1.00 0.00 O ATOM 262 CG2 THR A 21 3.975 10.204 -0.182 1.00 0.00 C ATOM 0 H THR A 21 0.999 7.509 -0.015 1.00 0.00 H new ATOM 0 HA THR A 21 3.820 7.477 -0.573 1.00 0.00 H new ATOM 0 HB THR A 21 1.976 9.704 0.382 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.039 10.292 -1.885 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.723 11.225 -0.470 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.333 10.195 0.848 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.756 9.824 -0.841 1.00 0.00 H new ATOM 270 N PHE A 22 2.695 7.958 2.497 1.00 0.00 N ATOM 271 CA PHE A 22 3.079 7.956 3.904 1.00 0.00 C ATOM 272 C PHE A 22 2.753 6.615 4.555 1.00 0.00 C ATOM 273 O PHE A 22 1.793 5.944 4.175 1.00 0.00 O ATOM 274 CB PHE A 22 2.366 9.085 4.651 1.00 0.00 C ATOM 275 CG PHE A 22 2.900 10.450 4.325 1.00 0.00 C ATOM 276 CD1 PHE A 22 2.900 10.915 3.020 1.00 0.00 C ATOM 277 CD2 PHE A 22 3.401 11.269 5.324 1.00 0.00 C ATOM 278 CE1 PHE A 22 3.391 12.171 2.717 1.00 0.00 C ATOM 279 CE2 PHE A 22 3.893 12.527 5.028 1.00 0.00 C ATOM 280 CZ PHE A 22 3.887 12.978 3.723 1.00 0.00 C ATOM 0 H PHE A 22 1.692 8.043 2.334 1.00 0.00 H new ATOM 0 HA PHE A 22 4.156 8.115 3.961 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.303 9.053 4.412 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.457 8.915 5.724 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.512 10.289 2.230 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.407 10.921 6.346 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.387 12.521 1.695 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.281 13.155 5.816 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.270 13.960 3.489 1.00 0.00 H new ATOM 290 N LYS A 23 3.560 6.229 5.537 1.00 0.00 N ATOM 291 CA LYS A 23 3.359 4.969 6.243 1.00 0.00 C ATOM 292 C LYS A 23 2.017 4.959 6.968 1.00 0.00 C ATOM 293 O LYS A 23 1.241 4.012 6.844 1.00 0.00 O ATOM 294 CB LYS A 23 4.493 4.735 7.243 1.00 0.00 C ATOM 295 CG LYS A 23 4.351 3.446 8.034 1.00 0.00 C ATOM 296 CD LYS A 23 4.625 2.228 7.168 1.00 0.00 C ATOM 297 CE LYS A 23 4.299 0.936 7.903 1.00 0.00 C ATOM 298 NZ LYS A 23 4.472 -0.258 7.030 1.00 0.00 N ATOM 0 H LYS A 23 4.360 6.771 5.863 1.00 0.00 H new ATOM 0 HA LYS A 23 3.360 4.165 5.507 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.442 4.719 6.706 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.533 5.575 7.937 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.042 3.457 8.877 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.345 3.381 8.448 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.032 2.288 6.256 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.673 2.222 6.867 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.943 0.843 8.777 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.272 0.974 8.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.809 -1.003 7.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.281 0.004 6.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.447 -0.610 7.112 1.00 0.00 H new ATOM 312 N SER A 24 1.751 6.019 7.724 1.00 0.00 N ATOM 313 CA SER A 24 0.503 6.131 8.471 1.00 0.00 C ATOM 314 C SER A 24 -0.694 5.822 7.578 1.00 0.00 C ATOM 315 O SER A 24 -1.581 5.056 7.955 1.00 0.00 O ATOM 316 CB SER A 24 0.363 7.535 9.063 1.00 0.00 C ATOM 317 OG SER A 24 -0.927 7.728 9.618 1.00 0.00 O ATOM 0 H SER A 24 2.382 6.812 7.836 1.00 0.00 H new ATOM 0 HA SER A 24 0.527 5.403 9.282 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.120 7.686 9.833 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.544 8.280 8.288 1.00 0.00 H new ATOM 0 HG SER A 24 -0.991 8.632 9.991 1.00 0.00 H new ATOM 323 N GLN A 25 -0.712 6.423 6.393 1.00 0.00 N ATOM 324 CA GLN A 25 -1.800 6.212 5.446 1.00 0.00 C ATOM 325 C GLN A 25 -2.082 4.725 5.262 1.00 0.00 C ATOM 326 O GLN A 25 -3.235 4.293 5.288 1.00 0.00 O ATOM 327 CB GLN A 25 -1.462 6.850 4.097 1.00 0.00 C ATOM 328 CG GLN A 25 -1.542 8.368 4.104 1.00 0.00 C ATOM 329 CD GLN A 25 -1.657 8.953 2.711 1.00 0.00 C ATOM 330 OE1 GLN A 25 -0.798 8.728 1.857 1.00 0.00 O ATOM 331 NE2 GLN A 25 -2.722 9.709 2.472 1.00 0.00 N ATOM 0 H GLN A 25 0.014 7.060 6.066 1.00 0.00 H new ATOM 0 HA GLN A 25 -2.695 6.685 5.850 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.456 6.549 3.804 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.144 6.462 3.340 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.402 8.680 4.697 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.655 8.772 4.592 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.409 9.869 3.208 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -2.853 10.129 1.552 1.00 0.00 H new ATOM 340 N LEU A 26 -1.022 3.946 5.076 1.00 0.00 N ATOM 341 CA LEU A 26 -1.155 2.505 4.888 1.00 0.00 C ATOM 342 C LEU A 26 -1.714 1.841 6.142 1.00 0.00 C ATOM 343 O LEU A 26 -2.726 1.142 6.087 1.00 0.00 O ATOM 344 CB LEU A 26 0.200 1.891 4.532 1.00 0.00 C ATOM 345 CG LEU A 26 0.272 0.364 4.558 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.683 -0.233 3.536 1.00 0.00 C ATOM 347 CD2 LEU A 26 1.695 -0.108 4.299 1.00 0.00 C ATOM 0 H LEU A 26 -0.061 4.288 5.051 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.852 2.333 4.068 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.480 2.231 3.535 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.947 2.282 5.223 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.028 0.023 5.549 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.618 -1.321 3.569 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.702 0.077 3.766 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.414 0.116 2.539 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.727 -1.197 4.321 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.023 0.245 3.321 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.356 0.290 5.069 1.00 0.00 H new ATOM 359 N ILE A 27 -1.049 2.066 7.271 1.00 0.00 N ATOM 360 CA ILE A 27 -1.482 1.492 8.539 1.00 0.00 C ATOM 361 C ILE A 27 -2.996 1.584 8.695 1.00 0.00 C ATOM 362 O ILE A 27 -3.653 0.610 9.065 1.00 0.00 O ATOM 363 CB ILE A 27 -0.810 2.195 9.733 1.00 0.00 C ATOM 364 CG1 ILE A 27 0.712 2.071 9.635 1.00 0.00 C ATOM 365 CG2 ILE A 27 -1.311 1.607 11.044 1.00 0.00 C ATOM 366 CD1 ILE A 27 1.455 3.019 10.550 1.00 0.00 C ATOM 0 H ILE A 27 -0.209 2.641 7.333 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.183 0.444 8.530 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.072 3.253 9.708 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.001 1.047 9.873 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.018 2.257 8.606 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.827 2.114 11.879 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.390 1.742 11.114 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.075 0.543 11.079 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.529 2.876 10.428 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.195 4.047 10.298 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.178 2.818 11.585 1.00 0.00 H new ATOM 378 N VAL A 28 -3.545 2.760 8.409 1.00 0.00 N ATOM 379 CA VAL A 28 -4.982 2.979 8.515 1.00 0.00 C ATOM 380 C VAL A 28 -5.741 2.161 7.476 1.00 0.00 C ATOM 381 O VAL A 28 -6.702 1.462 7.801 1.00 0.00 O ATOM 382 CB VAL A 28 -5.338 4.467 8.341 1.00 0.00 C ATOM 383 CG1 VAL A 28 -6.844 4.668 8.408 1.00 0.00 C ATOM 384 CG2 VAL A 28 -4.632 5.310 9.392 1.00 0.00 C ATOM 0 H VAL A 28 -3.016 3.576 8.102 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.278 2.657 9.513 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.996 4.791 7.358 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -7.076 5.726 8.283 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -7.323 4.095 7.614 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.214 4.327 9.375 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.895 6.359 9.254 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.941 4.986 10.386 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.553 5.190 9.290 1.00 0.00 H new ATOM 394 N HIS A 29 -5.303 2.252 6.225 1.00 0.00 N ATOM 395 CA HIS A 29 -5.940 1.519 5.137 1.00 0.00 C ATOM 396 C HIS A 29 -6.108 0.046 5.499 1.00 0.00 C ATOM 397 O HIS A 29 -7.225 -0.469 5.537 1.00 0.00 O ATOM 398 CB HIS A 29 -5.117 1.650 3.855 1.00 0.00 C ATOM 399 CG HIS A 29 -5.391 0.570 2.854 1.00 0.00 C ATOM 400 ND1 HIS A 29 -6.443 0.619 1.963 1.00 0.00 N ATOM 401 CD2 HIS A 29 -4.743 -0.591 2.604 1.00 0.00 C ATOM 402 CE1 HIS A 29 -6.431 -0.467 1.211 1.00 0.00 C ATOM 403 NE2 HIS A 29 -5.408 -1.217 1.579 1.00 0.00 N ATOM 0 H HIS A 29 -4.510 2.826 5.939 1.00 0.00 H new ATOM 0 HA HIS A 29 -6.928 1.949 4.972 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -5.323 2.618 3.398 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -4.057 1.637 4.110 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -7.124 1.376 1.895 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.865 -0.957 3.116 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -7.137 -0.702 0.429 1.00 0.00 H new ATOM 411 N GLN A 30 -4.991 -0.625 5.763 1.00 0.00 N ATOM 412 CA GLN A 30 -5.016 -2.038 6.120 1.00 0.00 C ATOM 413 C GLN A 30 -6.254 -2.369 6.948 1.00 0.00 C ATOM 414 O GLN A 30 -6.888 -3.404 6.748 1.00 0.00 O ATOM 415 CB GLN A 30 -3.753 -2.411 6.898 1.00 0.00 C ATOM 416 CG GLN A 30 -2.494 -2.418 6.047 1.00 0.00 C ATOM 417 CD GLN A 30 -1.287 -2.951 6.794 1.00 0.00 C ATOM 418 OE1 GLN A 30 -1.421 -3.745 7.726 1.00 0.00 O ATOM 419 NE2 GLN A 30 -0.100 -2.517 6.388 1.00 0.00 N ATOM 0 H GLN A 30 -4.058 -0.213 5.736 1.00 0.00 H new ATOM 0 HA GLN A 30 -5.052 -2.619 5.199 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.622 -1.708 7.720 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.887 -3.398 7.341 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.664 -3.026 5.158 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.286 -1.404 5.705 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.036 -1.859 5.611 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.748 -2.842 6.853 1.00 0.00 H new ATOM 428 N GLY A 31 -6.592 -1.481 7.879 1.00 0.00 N ATOM 429 CA GLY A 31 -7.752 -1.698 8.723 1.00 0.00 C ATOM 430 C GLY A 31 -8.960 -2.171 7.938 1.00 0.00 C ATOM 431 O GLY A 31 -9.628 -3.127 8.332 1.00 0.00 O ATOM 0 H GLY A 31 -6.083 -0.616 8.063 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.508 -2.435 9.488 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -7.999 -0.771 9.241 1.00 0.00 H new ATOM 435 N ILE A 32 -9.241 -1.500 6.827 1.00 0.00 N ATOM 436 CA ILE A 32 -10.377 -1.858 5.986 1.00 0.00 C ATOM 437 C ILE A 32 -10.446 -3.365 5.767 1.00 0.00 C ATOM 438 O ILE A 32 -11.528 -3.934 5.624 1.00 0.00 O ATOM 439 CB ILE A 32 -10.308 -1.154 4.618 1.00 0.00 C ATOM 440 CG1 ILE A 32 -9.138 -1.701 3.797 1.00 0.00 C ATOM 441 CG2 ILE A 32 -10.177 0.350 4.802 1.00 0.00 C ATOM 442 CD1 ILE A 32 -9.511 -2.877 2.922 1.00 0.00 C ATOM 0 H ILE A 32 -8.698 -0.706 6.488 1.00 0.00 H new ATOM 0 HA ILE A 32 -11.274 -1.529 6.510 1.00 0.00 H new ATOM 0 HB ILE A 32 -11.232 -1.354 4.076 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -8.741 -0.903 3.169 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -8.339 -2.002 4.474 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -10.129 0.833 3.826 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -11.040 0.726 5.351 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -9.267 0.570 5.361 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -8.633 -3.212 2.369 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -9.880 -3.691 3.545 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -10.289 -2.576 2.220 1.00 0.00 H new ATOM 454 N HIS A 33 -9.282 -4.008 5.744 1.00 0.00 N ATOM 455 CA HIS A 33 -9.210 -5.451 5.545 1.00 0.00 C ATOM 456 C HIS A 33 -9.666 -6.196 6.796 1.00 0.00 C ATOM 457 O HIS A 33 -10.501 -7.098 6.725 1.00 0.00 O ATOM 458 CB HIS A 33 -7.784 -5.866 5.181 1.00 0.00 C ATOM 459 CG HIS A 33 -7.375 -5.458 3.800 1.00 0.00 C ATOM 460 ND1 HIS A 33 -8.089 -5.801 2.671 1.00 0.00 N ATOM 461 CD2 HIS A 33 -6.319 -4.730 3.368 1.00 0.00 C ATOM 462 CE1 HIS A 33 -7.489 -5.303 1.605 1.00 0.00 C ATOM 463 NE2 HIS A 33 -6.413 -4.648 2.000 1.00 0.00 N ATOM 0 H HIS A 33 -8.377 -3.553 5.861 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.878 -5.713 4.724 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -7.092 -5.428 5.900 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.695 -6.949 5.272 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -5.546 -4.295 3.984 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.822 -5.413 0.584 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -5.758 -4.160 1.389 1.00 0.00 H new