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 120:sc= -0.348 USER MOD Set 1.2: A 16 CYS SG : rot -35:sc= -0.163 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -4.42! K(o=-9.6!,f=-11) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -4.65! C(o=-9.6!,f=-14!) USER MOD Set 2.1: A 9 LYS NZ :NH3+ -142:sc= 0.155 (180deg=0) USER MOD Set 2.2: A 21 THR OG1 : rot 180:sc= -0.0604 USER MOD Single : A 11 TYR OH : rot 30:sc= -0.64 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0313) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.268 X(o=-0.27,f=-0.27) USER MOD Single : A 30 GLN : amide:sc= -0.281 X(o=-0.28,f=-0.067) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 4.628 5.329 -5.301 1.00 0.00 N ATOM 82 CA LYS A 9 4.626 5.406 -3.845 1.00 0.00 C ATOM 83 C LYS A 9 5.485 4.301 -3.240 1.00 0.00 C ATOM 84 O LYS A 9 5.537 3.177 -3.741 1.00 0.00 O ATOM 85 CB LYS A 9 3.195 5.304 -3.310 1.00 0.00 C ATOM 86 CG LYS A 9 2.266 6.377 -3.850 1.00 0.00 C ATOM 87 CD LYS A 9 1.008 6.501 -3.007 1.00 0.00 C ATOM 88 CE LYS A 9 -0.152 7.063 -3.815 1.00 0.00 C ATOM 89 NZ LYS A 9 -0.010 8.527 -4.045 1.00 0.00 N ATOM 0 HA LYS A 9 5.048 6.369 -3.557 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.790 4.324 -3.563 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.217 5.368 -2.222 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.787 7.334 -3.870 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.994 6.140 -4.879 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.736 5.523 -2.611 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.204 7.148 -2.152 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.209 6.549 -4.774 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.088 6.867 -3.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.944 8.980 -3.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.621 8.932 -3.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.392 8.693 -4.990 1.00 0.00 H new ATOM 103 N PRO A 10 6.177 4.624 -2.137 1.00 0.00 N ATOM 104 CA PRO A 10 7.045 3.671 -1.440 1.00 0.00 C ATOM 105 C PRO A 10 6.255 2.570 -0.741 1.00 0.00 C ATOM 106 O PRO A 10 6.542 1.384 -0.908 1.00 0.00 O ATOM 107 CB PRO A 10 7.774 4.541 -0.412 1.00 0.00 C ATOM 108 CG PRO A 10 6.860 5.694 -0.177 1.00 0.00 C ATOM 109 CD PRO A 10 6.163 5.944 -1.485 1.00 0.00 C ATOM 0 HA PRO A 10 7.711 3.150 -2.127 1.00 0.00 H new ATOM 0 HB2 PRO A 10 7.963 3.991 0.510 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.741 4.873 -0.789 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.142 5.468 0.611 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.417 6.575 0.143 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.146 6.307 -1.335 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.685 6.692 -2.082 1.00 0.00 H new ATOM 117 N TYR A 11 5.258 2.969 0.042 1.00 0.00 N ATOM 118 CA TYR A 11 4.428 2.016 0.768 1.00 0.00 C ATOM 119 C TYR A 11 3.428 1.342 -0.167 1.00 0.00 C ATOM 120 O TYR A 11 2.794 1.997 -0.994 1.00 0.00 O ATOM 121 CB TYR A 11 3.685 2.718 1.906 1.00 0.00 C ATOM 122 CG TYR A 11 4.582 3.559 2.786 1.00 0.00 C ATOM 123 CD1 TYR A 11 4.852 4.885 2.472 1.00 0.00 C ATOM 124 CD2 TYR A 11 5.158 3.026 3.934 1.00 0.00 C ATOM 125 CE1 TYR A 11 5.672 5.655 3.274 1.00 0.00 C ATOM 126 CE2 TYR A 11 5.977 3.790 4.742 1.00 0.00 C ATOM 127 CZ TYR A 11 6.231 5.104 4.408 1.00 0.00 C ATOM 128 OH TYR A 11 7.047 5.869 5.210 1.00 0.00 O ATOM 0 H TYR A 11 5.006 3.946 0.190 1.00 0.00 H new ATOM 0 HA TYR A 11 5.080 1.250 1.187 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.906 3.353 1.483 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.187 1.968 2.520 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.414 5.321 1.586 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.962 1.997 4.198 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.874 6.684 3.014 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.416 3.361 5.631 1.00 0.00 H new ATOM 0 HH TYR A 11 6.772 6.808 5.155 1.00 0.00 H new ATOM 138 N VAL A 12 3.293 0.027 -0.029 1.00 0.00 N ATOM 139 CA VAL A 12 2.369 -0.738 -0.859 1.00 0.00 C ATOM 140 C VAL A 12 1.767 -1.902 -0.081 1.00 0.00 C ATOM 141 O VAL A 12 2.467 -2.845 0.289 1.00 0.00 O ATOM 142 CB VAL A 12 3.068 -1.284 -2.119 1.00 0.00 C ATOM 143 CG1 VAL A 12 2.108 -2.135 -2.935 1.00 0.00 C ATOM 144 CG2 VAL A 12 3.624 -0.142 -2.956 1.00 0.00 C ATOM 0 H VAL A 12 3.811 -0.531 0.649 1.00 0.00 H new ATOM 0 HA VAL A 12 1.574 -0.056 -1.160 1.00 0.00 H new ATOM 0 HB VAL A 12 3.900 -1.915 -1.808 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.619 -2.512 -3.821 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.762 -2.974 -2.331 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.254 -1.530 -3.239 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.114 -0.545 -3.842 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.810 0.516 -3.260 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.347 0.423 -2.367 1.00 0.00 H new ATOM 154 N CYS A 13 0.463 -1.831 0.164 1.00 0.00 N ATOM 155 CA CYS A 13 -0.237 -2.879 0.898 1.00 0.00 C ATOM 156 C CYS A 13 0.072 -4.253 0.311 1.00 0.00 C ATOM 157 O CYS A 13 0.409 -4.375 -0.867 1.00 0.00 O ATOM 158 CB CYS A 13 -1.746 -2.629 0.872 1.00 0.00 C ATOM 159 SG CYS A 13 -2.741 -4.017 1.506 1.00 0.00 S ATOM 0 H CYS A 13 -0.131 -1.058 -0.135 1.00 0.00 H new ATOM 0 HA CYS A 13 0.110 -2.858 1.931 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.966 -1.739 1.462 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.051 -2.416 -0.153 1.00 0.00 H new ATOM 0 HG CYS A 13 -3.438 -3.620 2.529 1.00 0.00 H new ATOM 164 N SER A 14 -0.044 -5.285 1.141 1.00 0.00 N ATOM 165 CA SER A 14 0.226 -6.650 0.706 1.00 0.00 C ATOM 166 C SER A 14 -1.074 -7.422 0.502 1.00 0.00 C ATOM 167 O SER A 14 -1.170 -8.275 -0.381 1.00 0.00 O ATOM 168 CB SER A 14 1.104 -7.370 1.731 1.00 0.00 C ATOM 169 OG SER A 14 0.386 -7.630 2.925 1.00 0.00 O ATOM 0 H SER A 14 -0.323 -5.201 2.118 1.00 0.00 H new ATOM 0 HA SER A 14 0.755 -6.604 -0.246 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.466 -8.308 1.309 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.980 -6.762 1.955 1.00 0.00 H new ATOM 0 HG SER A 14 0.969 -8.092 3.563 1.00 0.00 H new ATOM 175 N ASP A 15 -2.072 -7.117 1.325 1.00 0.00 N ATOM 176 CA ASP A 15 -3.367 -7.781 1.235 1.00 0.00 C ATOM 177 C ASP A 15 -3.960 -7.628 -0.162 1.00 0.00 C ATOM 178 O ASP A 15 -4.165 -8.613 -0.872 1.00 0.00 O ATOM 179 CB ASP A 15 -4.330 -7.209 2.277 1.00 0.00 C ATOM 180 CG ASP A 15 -4.207 -7.902 3.620 1.00 0.00 C ATOM 181 OD1 ASP A 15 -4.716 -9.035 3.752 1.00 0.00 O ATOM 182 OD2 ASP A 15 -3.603 -7.311 4.540 1.00 0.00 O ATOM 0 H ASP A 15 -2.009 -6.414 2.062 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.218 -8.843 1.433 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -4.135 -6.144 2.402 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -5.353 -7.306 1.914 1.00 0.00 H new ATOM 187 N CYS A 16 -4.236 -6.387 -0.549 1.00 0.00 N ATOM 188 CA CYS A 16 -4.808 -6.104 -1.860 1.00 0.00 C ATOM 189 C CYS A 16 -3.728 -5.648 -2.838 1.00 0.00 C ATOM 190 O CYS A 16 -3.737 -6.025 -4.009 1.00 0.00 O ATOM 191 CB CYS A 16 -5.893 -5.032 -1.746 1.00 0.00 C ATOM 192 SG CYS A 16 -5.313 -3.461 -1.028 1.00 0.00 S ATOM 0 H CYS A 16 -4.073 -5.561 0.027 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.253 -7.023 -2.240 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.302 -4.837 -2.737 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.709 -5.419 -1.135 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.417 -3.704 -0.118 1.00 0.00 H new ATOM 197 N GLY A 17 -2.798 -4.835 -2.346 1.00 0.00 N ATOM 198 CA GLY A 17 -1.724 -4.341 -3.189 1.00 0.00 C ATOM 199 C GLY A 17 -1.805 -2.844 -3.413 1.00 0.00 C ATOM 200 O GLY A 17 -1.207 -2.316 -4.351 1.00 0.00 O ATOM 0 H GLY A 17 -2.769 -4.510 -1.380 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.765 -4.585 -2.731 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.757 -4.852 -4.151 1.00 0.00 H new ATOM 204 N LYS A 18 -2.547 -2.158 -2.551 1.00 0.00 N ATOM 205 CA LYS A 18 -2.705 -0.712 -2.658 1.00 0.00 C ATOM 206 C LYS A 18 -1.368 -0.003 -2.468 1.00 0.00 C ATOM 207 O LYS A 18 -0.355 -0.637 -2.175 1.00 0.00 O ATOM 208 CB LYS A 18 -3.713 -0.210 -1.622 1.00 0.00 C ATOM 209 CG LYS A 18 -4.414 1.075 -2.028 1.00 0.00 C ATOM 210 CD LYS A 18 -5.807 1.164 -1.426 1.00 0.00 C ATOM 211 CE LYS A 18 -6.779 0.229 -2.130 1.00 0.00 C ATOM 212 NZ LYS A 18 -7.188 0.754 -3.461 1.00 0.00 N ATOM 0 H LYS A 18 -3.049 -2.580 -1.770 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.077 -0.485 -3.657 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.461 -0.984 -1.451 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.198 -0.049 -0.675 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.822 1.931 -1.705 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.482 1.126 -3.115 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.763 0.914 -0.366 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.170 2.189 -1.497 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.317 -0.750 -2.252 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.663 0.089 -1.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.938 0.151 -3.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.544 1.726 -3.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.369 0.752 -4.102 1.00 0.00 H new ATOM 226 N ALA A 19 -1.374 1.316 -2.635 1.00 0.00 N ATOM 227 CA ALA A 19 -0.162 2.111 -2.478 1.00 0.00 C ATOM 228 C ALA A 19 -0.443 3.390 -1.697 1.00 0.00 C ATOM 229 O ALA A 19 -1.526 3.967 -1.800 1.00 0.00 O ATOM 230 CB ALA A 19 0.432 2.441 -3.839 1.00 0.00 C ATOM 0 H ALA A 19 -2.204 1.856 -2.879 1.00 0.00 H new ATOM 0 HA ALA A 19 0.560 1.522 -1.912 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.336 3.035 -3.707 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.678 1.517 -4.362 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.292 3.008 -4.424 1.00 0.00 H new ATOM 236 N PHE A 20 0.539 3.828 -0.916 1.00 0.00 N ATOM 237 CA PHE A 20 0.397 5.039 -0.116 1.00 0.00 C ATOM 238 C PHE A 20 1.718 5.798 -0.039 1.00 0.00 C ATOM 239 O PHE A 20 2.794 5.199 -0.048 1.00 0.00 O ATOM 240 CB PHE A 20 -0.087 4.690 1.294 1.00 0.00 C ATOM 241 CG PHE A 20 -1.435 4.029 1.318 1.00 0.00 C ATOM 242 CD1 PHE A 20 -2.592 4.788 1.395 1.00 0.00 C ATOM 243 CD2 PHE A 20 -1.546 2.649 1.265 1.00 0.00 C ATOM 244 CE1 PHE A 20 -3.835 4.183 1.418 1.00 0.00 C ATOM 245 CE2 PHE A 20 -2.786 2.038 1.287 1.00 0.00 C ATOM 246 CZ PHE A 20 -3.931 2.806 1.365 1.00 0.00 C ATOM 0 H PHE A 20 1.442 3.363 -0.820 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.342 5.679 -0.599 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.641 4.030 1.766 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.127 5.601 1.892 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.522 5.865 1.438 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.654 2.044 1.206 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.729 4.786 1.477 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.859 0.961 1.243 1.00 0.00 H new ATOM 0 HZ PHE A 20 -4.901 2.331 1.385 1.00 0.00 H new ATOM 256 N THR A 21 1.629 7.123 0.036 1.00 0.00 N ATOM 257 CA THR A 21 2.816 7.965 0.112 1.00 0.00 C ATOM 258 C THR A 21 3.372 8.004 1.531 1.00 0.00 C ATOM 259 O THR A 21 4.584 7.930 1.735 1.00 0.00 O ATOM 260 CB THR A 21 2.514 9.404 -0.348 1.00 0.00 C ATOM 261 OG1 THR A 21 1.965 9.390 -1.670 1.00 0.00 O ATOM 262 CG2 THR A 21 3.774 10.255 -0.325 1.00 0.00 C ATOM 0 H THR A 21 0.747 7.635 0.046 1.00 0.00 H new ATOM 0 HA THR A 21 3.558 7.526 -0.555 1.00 0.00 H new ATOM 0 HB THR A 21 1.790 9.838 0.341 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.774 10.308 -1.955 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.536 11.267 -0.654 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.173 10.287 0.689 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.518 9.822 -0.994 1.00 0.00 H new ATOM 270 N PHE A 22 2.480 8.119 2.509 1.00 0.00 N ATOM 271 CA PHE A 22 2.883 8.167 3.909 1.00 0.00 C ATOM 272 C PHE A 22 2.685 6.810 4.579 1.00 0.00 C ATOM 273 O PHE A 22 1.786 6.052 4.218 1.00 0.00 O ATOM 274 CB PHE A 22 2.083 9.238 4.655 1.00 0.00 C ATOM 275 CG PHE A 22 2.138 10.590 4.003 1.00 0.00 C ATOM 276 CD1 PHE A 22 3.341 11.263 3.874 1.00 0.00 C ATOM 277 CD2 PHE A 22 0.985 11.187 3.519 1.00 0.00 C ATOM 278 CE1 PHE A 22 3.395 12.507 3.274 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.032 12.430 2.918 1.00 0.00 C ATOM 280 CZ PHE A 22 2.239 13.092 2.797 1.00 0.00 C ATOM 0 H PHE A 22 1.473 8.181 2.358 1.00 0.00 H new ATOM 0 HA PHE A 22 3.942 8.421 3.948 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.043 8.920 4.726 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.462 9.319 5.674 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.248 10.811 4.247 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.039 10.675 3.613 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.340 13.021 3.178 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.127 12.884 2.543 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.278 14.065 2.330 1.00 0.00 H new ATOM 290 N LYS A 23 3.534 6.511 5.557 1.00 0.00 N ATOM 291 CA LYS A 23 3.455 5.247 6.279 1.00 0.00 C ATOM 292 C LYS A 23 2.114 5.112 6.993 1.00 0.00 C ATOM 293 O LYS A 23 1.387 4.139 6.790 1.00 0.00 O ATOM 294 CB LYS A 23 4.597 5.143 7.292 1.00 0.00 C ATOM 295 CG LYS A 23 4.672 3.795 7.988 1.00 0.00 C ATOM 296 CD LYS A 23 6.018 3.588 8.662 1.00 0.00 C ATOM 297 CE LYS A 23 6.245 2.127 9.019 1.00 0.00 C ATOM 298 NZ LYS A 23 7.601 1.900 9.589 1.00 0.00 N ATOM 0 H LYS A 23 4.285 7.127 5.868 1.00 0.00 H new ATOM 0 HA LYS A 23 3.545 4.437 5.555 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.542 5.332 6.782 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.478 5.924 8.043 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.878 3.724 8.731 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.502 3.000 7.262 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.814 3.930 8.000 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.071 4.197 9.565 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.491 1.807 9.738 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.118 1.511 8.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.717 0.892 9.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.321 2.181 8.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.714 2.468 10.453 1.00 0.00 H new ATOM 312 N SER A 24 1.792 6.094 7.829 1.00 0.00 N ATOM 313 CA SER A 24 0.539 6.082 8.575 1.00 0.00 C ATOM 314 C SER A 24 -0.638 5.772 7.655 1.00 0.00 C ATOM 315 O SER A 24 -1.503 4.963 7.989 1.00 0.00 O ATOM 316 CB SER A 24 0.320 7.430 9.266 1.00 0.00 C ATOM 317 OG SER A 24 1.111 7.536 10.437 1.00 0.00 O ATOM 0 H SER A 24 2.381 6.908 8.007 1.00 0.00 H new ATOM 0 HA SER A 24 0.602 5.300 9.331 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.570 8.239 8.580 1.00 0.00 H new ATOM 0 HB3 SER A 24 -0.733 7.544 9.523 1.00 0.00 H new ATOM 0 HG SER A 24 0.955 8.406 10.860 1.00 0.00 H new ATOM 323 N GLN A 25 -0.663 6.423 6.497 1.00 0.00 N ATOM 324 CA GLN A 25 -1.734 6.218 5.529 1.00 0.00 C ATOM 325 C GLN A 25 -1.975 4.731 5.291 1.00 0.00 C ATOM 326 O GLN A 25 -3.119 4.277 5.239 1.00 0.00 O ATOM 327 CB GLN A 25 -1.394 6.909 4.207 1.00 0.00 C ATOM 328 CG GLN A 25 -1.629 8.411 4.228 1.00 0.00 C ATOM 329 CD GLN A 25 -3.077 8.772 4.497 1.00 0.00 C ATOM 330 OE1 GLN A 25 -3.402 9.352 5.533 1.00 0.00 O ATOM 331 NE2 GLN A 25 -3.955 8.431 3.561 1.00 0.00 N ATOM 0 H GLN A 25 0.046 7.097 6.206 1.00 0.00 H new ATOM 0 HA GLN A 25 -2.646 6.655 5.936 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.349 6.716 3.964 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.993 6.467 3.411 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -0.998 8.863 4.993 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.324 8.836 3.272 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.641 7.951 2.718 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.944 8.649 3.685 1.00 0.00 H new ATOM 340 N LEU A 26 -0.891 3.977 5.147 1.00 0.00 N ATOM 341 CA LEU A 26 -0.985 2.539 4.914 1.00 0.00 C ATOM 342 C LEU A 26 -1.586 1.830 6.123 1.00 0.00 C ATOM 343 O LEU A 26 -2.575 1.106 6.002 1.00 0.00 O ATOM 344 CB LEU A 26 0.397 1.962 4.604 1.00 0.00 C ATOM 345 CG LEU A 26 0.478 0.439 4.489 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.417 -0.059 3.364 1.00 0.00 C ATOM 347 CD2 LEU A 26 1.916 -0.003 4.263 1.00 0.00 C ATOM 0 H LEU A 26 0.063 4.336 5.187 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.640 2.376 4.058 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.748 2.396 3.668 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.087 2.285 5.384 1.00 0.00 H new ATOM 0 HG LEU A 26 0.128 0.004 5.425 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.347 -1.145 3.297 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.449 0.226 3.567 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.097 0.384 2.421 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.955 -1.089 4.184 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.293 0.442 3.342 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.532 0.322 5.101 1.00 0.00 H new ATOM 359 N ILE A 27 -0.984 2.044 7.288 1.00 0.00 N ATOM 360 CA ILE A 27 -1.462 1.428 8.519 1.00 0.00 C ATOM 361 C ILE A 27 -2.975 1.563 8.650 1.00 0.00 C ATOM 362 O ILE A 27 -3.667 0.606 8.997 1.00 0.00 O ATOM 363 CB ILE A 27 -0.793 2.052 9.758 1.00 0.00 C ATOM 364 CG1 ILE A 27 0.726 1.882 9.685 1.00 0.00 C ATOM 365 CG2 ILE A 27 -1.341 1.423 11.030 1.00 0.00 C ATOM 366 CD1 ILE A 27 1.490 2.957 10.425 1.00 0.00 C ATOM 0 H ILE A 27 -0.164 2.639 7.405 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.197 0.372 8.466 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.020 3.118 9.776 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.995 0.909 10.095 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.034 1.883 8.639 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.858 1.875 11.897 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.417 1.591 11.085 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.142 0.351 11.021 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.560 2.773 10.331 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.250 3.932 10.000 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.211 2.942 11.479 1.00 0.00 H new ATOM 378 N VAL A 28 -3.484 2.758 8.368 1.00 0.00 N ATOM 379 CA VAL A 28 -4.916 3.019 8.451 1.00 0.00 C ATOM 380 C VAL A 28 -5.683 2.206 7.414 1.00 0.00 C ATOM 381 O VAL A 28 -6.738 1.642 7.708 1.00 0.00 O ATOM 382 CB VAL A 28 -5.227 4.514 8.248 1.00 0.00 C ATOM 383 CG1 VAL A 28 -6.728 4.757 8.290 1.00 0.00 C ATOM 384 CG2 VAL A 28 -4.513 5.353 9.297 1.00 0.00 C ATOM 0 H VAL A 28 -2.925 3.561 8.080 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.235 2.722 9.450 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.862 4.814 7.266 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -6.929 5.818 8.145 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -7.212 4.185 7.498 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.121 4.442 9.257 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.744 6.407 9.139 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.846 5.054 10.291 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.437 5.201 9.214 1.00 0.00 H new ATOM 394 N HIS A 29 -5.147 2.150 6.199 1.00 0.00 N ATOM 395 CA HIS A 29 -5.781 1.405 5.117 1.00 0.00 C ATOM 396 C HIS A 29 -5.902 -0.074 5.474 1.00 0.00 C ATOM 397 O HIS A 29 -7.003 -0.621 5.523 1.00 0.00 O ATOM 398 CB HIS A 29 -4.983 1.565 3.823 1.00 0.00 C ATOM 399 CG HIS A 29 -5.195 0.450 2.846 1.00 0.00 C ATOM 400 ND1 HIS A 29 -6.298 0.371 2.022 1.00 0.00 N ATOM 401 CD2 HIS A 29 -4.437 -0.635 2.563 1.00 0.00 C ATOM 402 CE1 HIS A 29 -6.210 -0.715 1.275 1.00 0.00 C ATOM 403 NE2 HIS A 29 -5.090 -1.343 1.584 1.00 0.00 N ATOM 0 H HIS A 29 -4.275 2.611 5.939 1.00 0.00 H new ATOM 0 HA HIS A 29 -6.783 1.809 4.970 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -5.258 2.508 3.351 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.922 1.628 4.066 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.494 -0.895 3.022 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -6.931 -1.035 0.537 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -4.763 -2.213 1.164 1.00 0.00 H new ATOM 411 N GLN A 30 -4.763 -0.713 5.722 1.00 0.00 N ATOM 412 CA GLN A 30 -4.743 -2.128 6.072 1.00 0.00 C ATOM 413 C GLN A 30 -5.922 -2.483 6.973 1.00 0.00 C ATOM 414 O GLN A 30 -6.408 -3.613 6.960 1.00 0.00 O ATOM 415 CB GLN A 30 -3.429 -2.483 6.769 1.00 0.00 C ATOM 416 CG GLN A 30 -2.214 -2.396 5.859 1.00 0.00 C ATOM 417 CD GLN A 30 -1.075 -3.284 6.318 1.00 0.00 C ATOM 418 OE1 GLN A 30 -1.228 -4.501 6.430 1.00 0.00 O ATOM 419 NE2 GLN A 30 0.076 -2.680 6.588 1.00 0.00 N ATOM 0 H GLN A 30 -3.843 -0.274 5.687 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.826 -2.706 5.151 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.285 -1.814 7.618 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.501 -3.494 7.169 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.503 -2.677 4.846 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.870 -1.363 5.817 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.159 -1.669 6.481 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.878 -3.227 6.902 1.00 0.00 H new ATOM 428 N GLY A 31 -6.377 -1.508 7.755 1.00 0.00 N ATOM 429 CA GLY A 31 -7.495 -1.738 8.651 1.00 0.00 C ATOM 430 C GLY A 31 -8.738 -2.208 7.920 1.00 0.00 C ATOM 431 O GLY A 31 -9.399 -3.153 8.350 1.00 0.00 O ATOM 0 H GLY A 31 -5.991 -0.564 7.784 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.212 -2.482 9.396 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -7.720 -0.817 9.189 1.00 0.00 H new ATOM 435 N ILE A 32 -9.056 -1.545 6.813 1.00 0.00 N ATOM 436 CA ILE A 32 -10.228 -1.900 6.022 1.00 0.00 C ATOM 437 C ILE A 32 -10.335 -3.411 5.845 1.00 0.00 C ATOM 438 O ILE A 32 -11.433 -3.960 5.752 1.00 0.00 O ATOM 439 CB ILE A 32 -10.193 -1.233 4.634 1.00 0.00 C ATOM 440 CG1 ILE A 32 -9.042 -1.800 3.800 1.00 0.00 C ATOM 441 CG2 ILE A 32 -10.060 0.275 4.775 1.00 0.00 C ATOM 442 CD1 ILE A 32 -9.431 -3.003 2.970 1.00 0.00 C ATOM 0 H ILE A 32 -8.519 -0.760 6.444 1.00 0.00 H new ATOM 0 HA ILE A 32 -11.099 -1.538 6.568 1.00 0.00 H new ATOM 0 HB ILE A 32 -11.129 -1.449 4.119 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -8.665 -1.020 3.139 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -8.224 -2.077 4.465 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -10.037 0.732 3.786 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -10.910 0.664 5.335 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -9.138 0.511 5.306 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -8.566 -3.351 2.406 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -9.781 -3.800 3.626 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -10.227 -2.726 2.279 1.00 0.00 H new ATOM 454 N HIS A 33 -9.186 -4.079 5.800 1.00 0.00 N ATOM 455 CA HIS A 33 -9.150 -5.528 5.637 1.00 0.00 C ATOM 456 C HIS A 33 -9.712 -6.228 6.871 1.00 0.00 C ATOM 457 O HIS A 33 -10.789 -6.823 6.824 1.00 0.00 O ATOM 458 CB HIS A 33 -7.718 -5.998 5.378 1.00 0.00 C ATOM 459 CG HIS A 33 -7.163 -5.531 4.067 1.00 0.00 C ATOM 460 ND1 HIS A 33 -7.842 -5.660 2.874 1.00 0.00 N ATOM 461 CD2 HIS A 33 -5.987 -4.933 3.767 1.00 0.00 C ATOM 462 CE1 HIS A 33 -7.106 -5.162 1.896 1.00 0.00 C ATOM 463 NE2 HIS A 33 -5.976 -4.714 2.411 1.00 0.00 N ATOM 0 H HIS A 33 -8.268 -3.640 5.874 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.771 -5.788 4.779 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -7.076 -5.641 6.183 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.691 -7.087 5.408 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -5.203 -4.676 4.464 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.382 -5.127 0.852 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -5.218 -4.276 1.887 1.00 0.00 H new