USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=7 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 80:sc= -1.17 USER MOD Set 1.2: A 16 CYS SG : rot -45:sc= 0.223 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -1.72 K(o=-12,f=-15!) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -8.93! C(o=-12!,f=-12!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -41:sc= 0.89 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -149:sc= -0.417 (180deg=-1.69!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.0055) USER MOD Single : A 30 GLN : amide:sc= -0.33 K(o=-0.33,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 4.531 5.181 -5.407 1.00 0.00 N ATOM 82 CA LYS A 9 4.666 5.214 -3.956 1.00 0.00 C ATOM 83 C LYS A 9 5.489 4.031 -3.459 1.00 0.00 C ATOM 84 O LYS A 9 5.416 2.924 -3.994 1.00 0.00 O ATOM 85 CB LYS A 9 3.286 5.203 -3.295 1.00 0.00 C ATOM 86 CG LYS A 9 2.644 6.576 -3.203 1.00 0.00 C ATOM 87 CD LYS A 9 2.062 7.011 -4.537 1.00 0.00 C ATOM 88 CE LYS A 9 0.703 6.374 -4.786 1.00 0.00 C ATOM 89 NZ LYS A 9 -0.404 7.190 -4.215 1.00 0.00 N ATOM 0 HA LYS A 9 5.185 6.134 -3.685 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.628 4.541 -3.858 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.376 4.786 -2.292 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.857 6.560 -2.449 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.386 7.304 -2.874 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.965 8.097 -4.556 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.746 6.737 -5.340 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.549 6.253 -5.858 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.683 5.377 -4.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.313 6.723 -4.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.272 7.284 -3.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.401 8.133 -4.653 1.00 0.00 H new ATOM 103 N PRO A 10 6.291 4.266 -2.410 1.00 0.00 N ATOM 104 CA PRO A 10 7.142 3.230 -1.816 1.00 0.00 C ATOM 105 C PRO A 10 6.333 2.164 -1.084 1.00 0.00 C ATOM 106 O PRO A 10 6.516 0.968 -1.311 1.00 0.00 O ATOM 107 CB PRO A 10 8.015 4.010 -0.830 1.00 0.00 C ATOM 108 CG PRO A 10 7.211 5.216 -0.485 1.00 0.00 C ATOM 109 CD PRO A 10 6.429 5.560 -1.722 1.00 0.00 C ATOM 0 HA PRO A 10 7.710 2.687 -2.571 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.239 3.416 0.056 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.970 4.285 -1.278 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.545 5.014 0.354 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.856 6.043 -0.188 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.458 5.990 -1.477 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.954 6.289 -2.339 1.00 0.00 H new ATOM 117 N TYR A 11 5.440 2.606 -0.207 1.00 0.00 N ATOM 118 CA TYR A 11 4.604 1.690 0.560 1.00 0.00 C ATOM 119 C TYR A 11 3.511 1.086 -0.316 1.00 0.00 C ATOM 120 O TYR A 11 2.900 1.778 -1.131 1.00 0.00 O ATOM 121 CB TYR A 11 3.976 2.415 1.752 1.00 0.00 C ATOM 122 CG TYR A 11 4.975 3.182 2.589 1.00 0.00 C ATOM 123 CD1 TYR A 11 5.310 4.494 2.277 1.00 0.00 C ATOM 124 CD2 TYR A 11 5.581 2.595 3.692 1.00 0.00 C ATOM 125 CE1 TYR A 11 6.223 5.198 3.038 1.00 0.00 C ATOM 126 CE2 TYR A 11 6.494 3.292 4.461 1.00 0.00 C ATOM 127 CZ TYR A 11 6.811 4.593 4.129 1.00 0.00 C ATOM 128 OH TYR A 11 7.720 5.292 4.891 1.00 0.00 O ATOM 0 H TYR A 11 5.276 3.593 -0.009 1.00 0.00 H new ATOM 0 HA TYR A 11 5.237 0.882 0.927 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.215 3.105 1.387 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.469 1.686 2.384 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.849 4.971 1.425 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.335 1.576 3.953 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.475 6.216 2.780 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.956 2.821 5.316 1.00 0.00 H new ATOM 0 HH TYR A 11 8.040 4.723 5.622 1.00 0.00 H new ATOM 138 N VAL A 12 3.269 -0.209 -0.141 1.00 0.00 N ATOM 139 CA VAL A 12 2.249 -0.907 -0.914 1.00 0.00 C ATOM 140 C VAL A 12 1.584 -2.000 -0.085 1.00 0.00 C ATOM 141 O VAL A 12 2.188 -3.036 0.196 1.00 0.00 O ATOM 142 CB VAL A 12 2.842 -1.535 -2.189 1.00 0.00 C ATOM 143 CG1 VAL A 12 1.801 -2.388 -2.898 1.00 0.00 C ATOM 144 CG2 VAL A 12 3.378 -0.454 -3.115 1.00 0.00 C ATOM 0 H VAL A 12 3.765 -0.796 0.529 1.00 0.00 H new ATOM 0 HA VAL A 12 1.503 -0.164 -1.197 1.00 0.00 H new ATOM 0 HB VAL A 12 3.672 -2.181 -1.903 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.238 -2.823 -3.797 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.469 -3.185 -2.233 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.948 -1.767 -3.174 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.793 -0.915 -4.011 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.568 0.219 -3.396 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.157 0.110 -2.603 1.00 0.00 H new ATOM 154 N CYS A 13 0.335 -1.763 0.304 1.00 0.00 N ATOM 155 CA CYS A 13 -0.414 -2.727 1.102 1.00 0.00 C ATOM 156 C CYS A 13 -0.140 -4.152 0.630 1.00 0.00 C ATOM 157 O CYS A 13 -0.028 -4.410 -0.568 1.00 0.00 O ATOM 158 CB CYS A 13 -1.912 -2.430 1.022 1.00 0.00 C ATOM 159 SG CYS A 13 -2.914 -3.327 2.252 1.00 0.00 S ATOM 0 H CYS A 13 -0.180 -0.911 0.079 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.087 -2.637 2.138 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.067 -1.359 1.154 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.269 -2.683 0.024 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.836 -2.722 3.400 1.00 0.00 H new ATOM 164 N SER A 14 -0.036 -5.075 1.582 1.00 0.00 N ATOM 165 CA SER A 14 0.228 -6.473 1.265 1.00 0.00 C ATOM 166 C SER A 14 -1.047 -7.304 1.374 1.00 0.00 C ATOM 167 O SER A 14 -0.995 -8.529 1.490 1.00 0.00 O ATOM 168 CB SER A 14 1.299 -7.037 2.200 1.00 0.00 C ATOM 169 OG SER A 14 1.647 -8.362 1.837 1.00 0.00 O ATOM 0 H SER A 14 -0.131 -4.879 2.579 1.00 0.00 H new ATOM 0 HA SER A 14 0.589 -6.525 0.238 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.185 -6.403 2.167 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.934 -7.022 3.227 1.00 0.00 H new ATOM 0 HG SER A 14 0.837 -8.859 1.597 1.00 0.00 H new ATOM 175 N ASP A 15 -2.191 -6.630 1.337 1.00 0.00 N ATOM 176 CA ASP A 15 -3.480 -7.304 1.431 1.00 0.00 C ATOM 177 C ASP A 15 -4.250 -7.189 0.119 1.00 0.00 C ATOM 178 O ASP A 15 -4.882 -8.147 -0.329 1.00 0.00 O ATOM 179 CB ASP A 15 -4.306 -6.714 2.575 1.00 0.00 C ATOM 180 CG ASP A 15 -4.064 -7.427 3.891 1.00 0.00 C ATOM 181 OD1 ASP A 15 -4.772 -8.418 4.167 1.00 0.00 O ATOM 182 OD2 ASP A 15 -3.168 -6.993 4.645 1.00 0.00 O ATOM 0 H ASP A 15 -2.252 -5.616 1.242 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.297 -8.359 1.633 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -4.063 -5.657 2.687 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -5.365 -6.772 2.323 1.00 0.00 H new ATOM 187 N CYS A 16 -4.195 -6.011 -0.493 1.00 0.00 N ATOM 188 CA CYS A 16 -4.887 -5.769 -1.752 1.00 0.00 C ATOM 189 C CYS A 16 -3.903 -5.364 -2.846 1.00 0.00 C ATOM 190 O CYS A 16 -3.937 -5.895 -3.955 1.00 0.00 O ATOM 191 CB CYS A 16 -5.947 -4.680 -1.575 1.00 0.00 C ATOM 192 SG CYS A 16 -5.316 -3.145 -0.822 1.00 0.00 S ATOM 0 H CYS A 16 -3.677 -5.208 -0.136 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.375 -6.696 -2.053 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.377 -4.445 -2.549 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.754 -5.071 -0.956 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.558 -3.439 0.193 1.00 0.00 H new ATOM 197 N GLY A 17 -3.025 -4.418 -2.523 1.00 0.00 N ATOM 198 CA GLY A 17 -2.044 -3.957 -3.488 1.00 0.00 C ATOM 199 C GLY A 17 -2.110 -2.460 -3.712 1.00 0.00 C ATOM 200 O GLY A 17 -1.782 -1.971 -4.793 1.00 0.00 O ATOM 0 H GLY A 17 -2.976 -3.963 -1.611 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.046 -4.226 -3.143 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.203 -4.470 -4.436 1.00 0.00 H new ATOM 204 N LYS A 18 -2.537 -1.728 -2.688 1.00 0.00 N ATOM 205 CA LYS A 18 -2.646 -0.277 -2.777 1.00 0.00 C ATOM 206 C LYS A 18 -1.343 0.394 -2.354 1.00 0.00 C ATOM 207 O LYS A 18 -0.730 0.008 -1.359 1.00 0.00 O ATOM 208 CB LYS A 18 -3.798 0.223 -1.902 1.00 0.00 C ATOM 209 CG LYS A 18 -4.373 1.553 -2.356 1.00 0.00 C ATOM 210 CD LYS A 18 -5.627 1.914 -1.576 1.00 0.00 C ATOM 211 CE LYS A 18 -6.065 3.343 -1.855 1.00 0.00 C ATOM 212 NZ LYS A 18 -7.173 3.769 -0.956 1.00 0.00 N ATOM 0 H LYS A 18 -2.813 -2.117 -1.786 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.847 -0.016 -3.816 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.592 -0.524 -1.899 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.447 0.320 -0.875 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.626 2.336 -2.228 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.606 1.506 -3.420 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.431 1.228 -1.840 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.441 1.791 -0.509 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.216 4.014 -1.728 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.386 3.428 -2.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.443 4.749 -1.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.993 3.144 -1.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.858 3.712 0.034 1.00 0.00 H new ATOM 226 N ALA A 19 -0.927 1.401 -3.114 1.00 0.00 N ATOM 227 CA ALA A 19 0.301 2.128 -2.815 1.00 0.00 C ATOM 228 C ALA A 19 0.004 3.423 -2.067 1.00 0.00 C ATOM 229 O ALA A 19 -0.936 4.144 -2.403 1.00 0.00 O ATOM 230 CB ALA A 19 1.067 2.420 -4.097 1.00 0.00 C ATOM 0 H ALA A 19 -1.422 1.732 -3.942 1.00 0.00 H new ATOM 0 HA ALA A 19 0.918 1.501 -2.171 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.982 2.963 -3.859 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.320 1.482 -4.591 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.449 3.024 -4.761 1.00 0.00 H new ATOM 236 N PHE A 20 0.810 3.712 -1.051 1.00 0.00 N ATOM 237 CA PHE A 20 0.633 4.920 -0.254 1.00 0.00 C ATOM 238 C PHE A 20 1.925 5.730 -0.198 1.00 0.00 C ATOM 239 O PHE A 20 3.021 5.170 -0.148 1.00 0.00 O ATOM 240 CB PHE A 20 0.181 4.560 1.163 1.00 0.00 C ATOM 241 CG PHE A 20 -1.130 3.829 1.207 1.00 0.00 C ATOM 242 CD1 PHE A 20 -2.326 4.526 1.249 1.00 0.00 C ATOM 243 CD2 PHE A 20 -1.165 2.443 1.206 1.00 0.00 C ATOM 244 CE1 PHE A 20 -3.535 3.856 1.289 1.00 0.00 C ATOM 245 CE2 PHE A 20 -2.370 1.768 1.246 1.00 0.00 C ATOM 246 CZ PHE A 20 -3.556 2.475 1.288 1.00 0.00 C ATOM 0 H PHE A 20 1.592 3.126 -0.760 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.136 5.529 -0.729 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.947 3.944 1.635 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.099 5.473 1.752 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.314 5.606 1.251 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.241 1.885 1.174 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.461 4.411 1.321 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.385 0.688 1.244 1.00 0.00 H new ATOM 0 HZ PHE A 20 -4.498 1.949 1.320 1.00 0.00 H new ATOM 256 N THR A 21 1.789 7.052 -0.208 1.00 0.00 N ATOM 257 CA THR A 21 2.943 7.940 -0.160 1.00 0.00 C ATOM 258 C THR A 21 3.519 8.018 1.249 1.00 0.00 C ATOM 259 O THR A 21 4.734 7.959 1.439 1.00 0.00 O ATOM 260 CB THR A 21 2.580 9.360 -0.633 1.00 0.00 C ATOM 261 OG1 THR A 21 1.964 9.304 -1.924 1.00 0.00 O ATOM 262 CG2 THR A 21 3.818 10.243 -0.693 1.00 0.00 C ATOM 0 H THR A 21 0.890 7.532 -0.249 1.00 0.00 H new ATOM 0 HA THR A 21 3.691 7.521 -0.833 1.00 0.00 H new ATOM 0 HB THR A 21 1.881 9.790 0.084 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.735 10.211 -2.217 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.537 11.241 -1.030 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.267 10.307 0.298 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.537 9.814 -1.390 1.00 0.00 H new ATOM 270 N PHE A 22 2.640 8.149 2.237 1.00 0.00 N ATOM 271 CA PHE A 22 3.061 8.235 3.630 1.00 0.00 C ATOM 272 C PHE A 22 2.666 6.976 4.397 1.00 0.00 C ATOM 273 O PHE A 22 1.525 6.520 4.318 1.00 0.00 O ATOM 274 CB PHE A 22 2.444 9.467 4.297 1.00 0.00 C ATOM 275 CG PHE A 22 2.931 10.766 3.721 1.00 0.00 C ATOM 276 CD1 PHE A 22 4.272 11.106 3.779 1.00 0.00 C ATOM 277 CD2 PHE A 22 2.045 11.648 3.123 1.00 0.00 C ATOM 278 CE1 PHE A 22 4.723 12.301 3.251 1.00 0.00 C ATOM 279 CE2 PHE A 22 2.490 12.844 2.592 1.00 0.00 C ATOM 280 CZ PHE A 22 3.830 13.171 2.657 1.00 0.00 C ATOM 0 H PHE A 22 1.631 8.198 2.098 1.00 0.00 H new ATOM 0 HA PHE A 22 4.147 8.325 3.650 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.359 9.419 4.199 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.669 9.444 5.363 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.974 10.429 4.243 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.996 11.398 3.071 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.772 12.554 3.303 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.790 13.522 2.127 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.179 14.106 2.244 1.00 0.00 H new ATOM 290 N LYS A 23 3.617 6.419 5.138 1.00 0.00 N ATOM 291 CA LYS A 23 3.370 5.213 5.920 1.00 0.00 C ATOM 292 C LYS A 23 2.076 5.337 6.718 1.00 0.00 C ATOM 293 O LYS A 23 1.223 4.451 6.677 1.00 0.00 O ATOM 294 CB LYS A 23 4.542 4.946 6.867 1.00 0.00 C ATOM 295 CG LYS A 23 4.503 3.571 7.511 1.00 0.00 C ATOM 296 CD LYS A 23 5.830 3.223 8.164 1.00 0.00 C ATOM 297 CE LYS A 23 5.891 3.720 9.600 1.00 0.00 C ATOM 298 NZ LYS A 23 5.360 2.712 10.559 1.00 0.00 N ATOM 0 H LYS A 23 4.567 6.783 5.214 1.00 0.00 H new ATOM 0 HA LYS A 23 3.271 4.376 5.229 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.476 5.053 6.315 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.546 5.705 7.650 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.710 3.541 8.258 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.260 2.822 6.757 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.974 2.143 8.145 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.646 3.663 7.590 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.923 3.959 9.858 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.318 4.643 9.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.930 3.199 11.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.641 2.128 10.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.137 2.105 10.890 1.00 0.00 H new ATOM 312 N SER A 24 1.937 6.443 7.442 1.00 0.00 N ATOM 313 CA SER A 24 0.748 6.682 8.251 1.00 0.00 C ATOM 314 C SER A 24 -0.516 6.301 7.486 1.00 0.00 C ATOM 315 O SER A 24 -1.403 5.639 8.023 1.00 0.00 O ATOM 316 CB SER A 24 0.679 8.151 8.674 1.00 0.00 C ATOM 317 OG SER A 24 -0.170 8.320 9.796 1.00 0.00 O ATOM 0 H SER A 24 2.633 7.187 7.485 1.00 0.00 H new ATOM 0 HA SER A 24 0.814 6.058 9.142 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.680 8.511 8.914 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.314 8.755 7.843 1.00 0.00 H new ATOM 0 HG SER A 24 -0.195 9.267 10.047 1.00 0.00 H new ATOM 323 N GLN A 25 -0.588 6.725 6.228 1.00 0.00 N ATOM 324 CA GLN A 25 -1.743 6.430 5.389 1.00 0.00 C ATOM 325 C GLN A 25 -1.999 4.928 5.324 1.00 0.00 C ATOM 326 O GLN A 25 -3.143 4.478 5.398 1.00 0.00 O ATOM 327 CB GLN A 25 -1.531 6.985 3.979 1.00 0.00 C ATOM 328 CG GLN A 25 -1.535 8.503 3.916 1.00 0.00 C ATOM 329 CD GLN A 25 -1.926 9.029 2.549 1.00 0.00 C ATOM 330 OE1 GLN A 25 -1.181 8.886 1.579 1.00 0.00 O ATOM 331 NE2 GLN A 25 -3.101 9.643 2.464 1.00 0.00 N ATOM 0 H GLN A 25 0.139 7.273 5.768 1.00 0.00 H new ATOM 0 HA GLN A 25 -2.615 6.910 5.833 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.581 6.616 3.591 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.313 6.600 3.325 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.227 8.892 4.663 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.544 8.876 4.175 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.687 9.740 3.293 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.417 10.018 1.570 1.00 0.00 H new ATOM 340 N LEU A 26 -0.927 4.156 5.184 1.00 0.00 N ATOM 341 CA LEU A 26 -1.035 2.703 5.108 1.00 0.00 C ATOM 342 C LEU A 26 -1.500 2.122 6.440 1.00 0.00 C ATOM 343 O LEU A 26 -2.521 1.437 6.506 1.00 0.00 O ATOM 344 CB LEU A 26 0.311 2.092 4.714 1.00 0.00 C ATOM 345 CG LEU A 26 0.398 0.566 4.771 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.489 -0.059 3.705 1.00 0.00 C ATOM 347 CD2 LEU A 26 1.839 0.107 4.605 1.00 0.00 C ATOM 0 H LEU A 26 0.027 4.512 5.121 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.775 2.457 4.347 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.550 2.412 3.700 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.080 2.504 5.367 1.00 0.00 H new ATOM 0 HG LEU A 26 0.044 0.237 5.748 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.414 -1.145 3.760 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.523 0.243 3.870 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.166 0.277 2.720 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.881 -0.981 4.648 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.221 0.447 3.642 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.449 0.526 5.405 1.00 0.00 H new ATOM 359 N ILE A 27 -0.744 2.400 7.497 1.00 0.00 N ATOM 360 CA ILE A 27 -1.081 1.907 8.827 1.00 0.00 C ATOM 361 C ILE A 27 -2.585 1.970 9.071 1.00 0.00 C ATOM 362 O ILE A 27 -3.164 1.071 9.681 1.00 0.00 O ATOM 363 CB ILE A 27 -0.360 2.711 9.924 1.00 0.00 C ATOM 364 CG1 ILE A 27 1.157 2.603 9.752 1.00 0.00 C ATOM 365 CG2 ILE A 27 -0.778 2.220 11.302 1.00 0.00 C ATOM 366 CD1 ILE A 27 1.928 3.657 10.516 1.00 0.00 C ATOM 0 H ILE A 27 0.105 2.964 7.458 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.751 0.869 8.873 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.644 3.759 9.832 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.483 1.616 10.081 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.401 2.682 8.693 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.260 2.798 12.067 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -1.854 2.343 11.421 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.520 1.166 11.407 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.996 3.520 10.348 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.631 4.647 10.171 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.713 3.565 11.581 1.00 0.00 H new ATOM 378 N VAL A 28 -3.213 3.038 8.591 1.00 0.00 N ATOM 379 CA VAL A 28 -4.651 3.218 8.754 1.00 0.00 C ATOM 380 C VAL A 28 -5.429 2.338 7.783 1.00 0.00 C ATOM 381 O VAL A 28 -6.429 1.720 8.152 1.00 0.00 O ATOM 382 CB VAL A 28 -5.061 4.687 8.540 1.00 0.00 C ATOM 383 CG1 VAL A 28 -6.572 4.839 8.636 1.00 0.00 C ATOM 384 CG2 VAL A 28 -4.361 5.587 9.547 1.00 0.00 C ATOM 0 H VAL A 28 -2.748 3.792 8.086 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.892 2.927 9.776 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.752 4.991 7.540 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -6.843 5.883 8.482 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -7.049 4.224 7.873 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -6.908 4.518 9.622 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.662 6.621 9.381 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.637 5.286 10.558 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.281 5.499 9.425 1.00 0.00 H new ATOM 394 N HIS A 29 -4.964 2.284 6.539 1.00 0.00 N ATOM 395 CA HIS A 29 -5.616 1.478 5.513 1.00 0.00 C ATOM 396 C HIS A 29 -5.643 0.006 5.914 1.00 0.00 C ATOM 397 O HIS A 29 -6.673 -0.658 5.801 1.00 0.00 O ATOM 398 CB HIS A 29 -4.896 1.640 4.173 1.00 0.00 C ATOM 399 CG HIS A 29 -5.278 0.606 3.159 1.00 0.00 C ATOM 400 ND1 HIS A 29 -6.421 0.691 2.393 1.00 0.00 N ATOM 401 CD2 HIS A 29 -4.661 -0.539 2.786 1.00 0.00 C ATOM 402 CE1 HIS A 29 -6.492 -0.359 1.593 1.00 0.00 C ATOM 403 NE2 HIS A 29 -5.435 -1.120 1.812 1.00 0.00 N ATOM 0 H HIS A 29 -4.138 2.789 6.217 1.00 0.00 H new ATOM 0 HA HIS A 29 -6.643 1.828 5.410 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -5.113 2.629 3.770 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.820 1.593 4.340 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.733 -0.924 3.181 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -7.280 -0.560 0.882 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -5.227 -1.997 1.335 1.00 0.00 H new ATOM 411 N GLN A 30 -4.505 -0.496 6.383 1.00 0.00 N ATOM 412 CA GLN A 30 -4.399 -1.889 6.800 1.00 0.00 C ATOM 413 C GLN A 30 -5.552 -2.270 7.723 1.00 0.00 C ATOM 414 O GLN A 30 -5.858 -3.449 7.897 1.00 0.00 O ATOM 415 CB GLN A 30 -3.064 -2.133 7.505 1.00 0.00 C ATOM 416 CG GLN A 30 -1.854 -1.765 6.660 1.00 0.00 C ATOM 417 CD GLN A 30 -0.553 -1.858 7.433 1.00 0.00 C ATOM 418 OE1 GLN A 30 -0.497 -1.530 8.619 1.00 0.00 O ATOM 419 NE2 GLN A 30 0.502 -2.307 6.764 1.00 0.00 N ATOM 0 H GLN A 30 -3.644 0.041 6.484 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.450 -2.513 5.908 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.040 -1.556 8.430 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.996 -3.185 7.783 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.806 -2.425 5.794 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.975 -0.750 6.281 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.410 -2.568 5.782 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.404 -2.392 7.232 1.00 0.00 H new ATOM 428 N GLY A 31 -6.189 -1.263 8.313 1.00 0.00 N ATOM 429 CA GLY A 31 -7.301 -1.513 9.212 1.00 0.00 C ATOM 430 C GLY A 31 -8.616 -1.673 8.476 1.00 0.00 C ATOM 431 O GLY A 31 -9.687 -1.549 9.072 1.00 0.00 O ATOM 0 H GLY A 31 -5.955 -0.279 8.185 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.100 -2.414 9.791 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -7.383 -0.690 9.921 1.00 0.00 H new ATOM 435 N ILE A 32 -8.537 -1.948 7.179 1.00 0.00 N ATOM 436 CA ILE A 32 -9.731 -2.125 6.361 1.00 0.00 C ATOM 437 C ILE A 32 -9.890 -3.578 5.928 1.00 0.00 C ATOM 438 O ILE A 32 -10.892 -3.948 5.314 1.00 0.00 O ATOM 439 CB ILE A 32 -9.694 -1.229 5.110 1.00 0.00 C ATOM 440 CG1 ILE A 32 -8.622 -1.721 4.135 1.00 0.00 C ATOM 441 CG2 ILE A 32 -9.437 0.219 5.502 1.00 0.00 C ATOM 442 CD1 ILE A 32 -9.134 -2.735 3.136 1.00 0.00 C ATOM 0 H ILE A 32 -7.659 -2.053 6.671 1.00 0.00 H new ATOM 0 HA ILE A 32 -10.582 -1.837 6.978 1.00 0.00 H new ATOM 0 HB ILE A 32 -10.663 -1.284 4.614 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -8.213 -0.867 3.596 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -7.802 -2.163 4.701 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -9.414 0.840 4.606 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -10.233 0.564 6.162 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -8.480 0.292 6.019 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -8.321 -3.039 2.477 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -9.517 -3.607 3.666 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -9.934 -2.290 2.544 1.00 0.00 H new ATOM 454 N HIS A 33 -8.897 -4.399 6.253 1.00 0.00 N ATOM 455 CA HIS A 33 -8.927 -5.814 5.899 1.00 0.00 C ATOM 456 C HIS A 33 -9.314 -6.667 7.104 1.00 0.00 C ATOM 457 O HIS A 33 -8.887 -7.815 7.228 1.00 0.00 O ATOM 458 CB HIS A 33 -7.566 -6.257 5.361 1.00 0.00 C ATOM 459 CG HIS A 33 -7.160 -5.550 4.105 1.00 0.00 C ATOM 460 ND1 HIS A 33 -7.901 -5.594 2.943 1.00 0.00 N ATOM 461 CD2 HIS A 33 -6.083 -4.777 3.833 1.00 0.00 C ATOM 462 CE1 HIS A 33 -7.297 -4.880 2.011 1.00 0.00 C ATOM 463 NE2 HIS A 33 -6.191 -4.373 2.525 1.00 0.00 N ATOM 0 H HIS A 33 -8.061 -4.109 6.761 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.678 -5.953 5.121 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -6.809 -6.085 6.126 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.591 -7.330 5.172 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -5.287 -4.525 4.517 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.648 -4.735 1.000 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -5.526 -3.778 2.031 1.00 0.00 H new