USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=9 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 149:sc= -0.939 USER MOD Set 1.2: A 16 CYS SG : rot -40:sc= -1.64 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -1.96 K(o=-9.8,f=-12) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -5.3! C(o=-9.8!,f=-12!) USER MOD Single : A 9 LYS NZ :NH3+ -156:sc= -0.0837 (180deg=-0.556) 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 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.398) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.00035) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 4.638 5.297 -5.006 1.00 0.00 N ATOM 82 CA LYS A 9 4.786 5.348 -3.556 1.00 0.00 C ATOM 83 C LYS A 9 5.622 4.175 -3.054 1.00 0.00 C ATOM 84 O LYS A 9 5.561 3.065 -3.584 1.00 0.00 O ATOM 85 CB LYS A 9 3.413 5.334 -2.882 1.00 0.00 C ATOM 86 CG LYS A 9 2.583 6.575 -3.166 1.00 0.00 C ATOM 87 CD LYS A 9 1.771 6.422 -4.441 1.00 0.00 C ATOM 88 CE LYS A 9 0.492 7.244 -4.388 1.00 0.00 C ATOM 89 NZ LYS A 9 -0.448 6.742 -3.349 1.00 0.00 N ATOM 0 HA LYS A 9 5.300 6.275 -3.300 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.862 4.455 -3.216 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.547 5.236 -1.805 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.913 6.766 -2.328 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.239 7.441 -3.253 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.371 6.735 -5.296 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.524 5.371 -4.593 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.738 8.286 -4.182 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.004 7.219 -5.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.419 7.025 -3.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.391 5.705 -3.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.192 7.145 -2.425 1.00 0.00 H new ATOM 103 N PRO A 10 6.422 4.423 -2.006 1.00 0.00 N ATOM 104 CA PRO A 10 7.284 3.399 -1.408 1.00 0.00 C ATOM 105 C PRO A 10 6.487 2.328 -0.671 1.00 0.00 C ATOM 106 O PRO A 10 6.745 1.134 -0.822 1.00 0.00 O ATOM 107 CB PRO A 10 8.149 4.193 -0.426 1.00 0.00 C ATOM 108 CG PRO A 10 7.332 5.392 -0.086 1.00 0.00 C ATOM 109 CD PRO A 10 6.546 5.722 -1.324 1.00 0.00 C ATOM 0 HA PRO A 10 7.857 2.858 -2.161 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.379 3.606 0.463 1.00 0.00 H new ATOM 0 HB3 PRO A 10 9.100 4.477 -0.876 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.669 5.187 0.754 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.968 6.227 0.207 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.570 6.143 -1.080 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.063 6.454 -1.945 1.00 0.00 H new ATOM 117 N TYR A 11 5.517 2.763 0.126 1.00 0.00 N ATOM 118 CA TYR A 11 4.683 1.841 0.888 1.00 0.00 C ATOM 119 C TYR A 11 3.605 1.224 0.003 1.00 0.00 C ATOM 120 O TYR A 11 2.816 1.933 -0.621 1.00 0.00 O ATOM 121 CB TYR A 11 4.037 2.565 2.071 1.00 0.00 C ATOM 122 CG TYR A 11 5.024 3.319 2.933 1.00 0.00 C ATOM 123 CD1 TYR A 11 5.367 4.633 2.643 1.00 0.00 C ATOM 124 CD2 TYR A 11 5.612 2.716 4.038 1.00 0.00 C ATOM 125 CE1 TYR A 11 6.269 5.326 3.427 1.00 0.00 C ATOM 126 CE2 TYR A 11 6.514 3.402 4.829 1.00 0.00 C ATOM 127 CZ TYR A 11 6.840 4.706 4.519 1.00 0.00 C ATOM 128 OH TYR A 11 7.738 5.392 5.304 1.00 0.00 O ATOM 0 H TYR A 11 5.289 3.748 0.261 1.00 0.00 H new ATOM 0 HA TYR A 11 5.319 1.040 1.265 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.289 3.263 1.694 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.511 1.837 2.688 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.921 5.122 1.790 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.360 1.695 4.283 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.526 6.347 3.186 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.961 2.920 5.685 1.00 0.00 H new ATOM 0 HH TYR A 11 8.046 4.813 6.032 1.00 0.00 H new ATOM 138 N VAL A 12 3.577 -0.104 -0.045 1.00 0.00 N ATOM 139 CA VAL A 12 2.595 -0.819 -0.851 1.00 0.00 C ATOM 140 C VAL A 12 1.948 -1.948 -0.055 1.00 0.00 C ATOM 141 O VAL A 12 2.624 -2.878 0.385 1.00 0.00 O ATOM 142 CB VAL A 12 3.233 -1.404 -2.125 1.00 0.00 C ATOM 143 CG1 VAL A 12 2.211 -2.207 -2.914 1.00 0.00 C ATOM 144 CG2 VAL A 12 3.828 -0.295 -2.980 1.00 0.00 C ATOM 0 H VAL A 12 4.223 -0.706 0.465 1.00 0.00 H new ATOM 0 HA VAL A 12 1.832 -0.095 -1.136 1.00 0.00 H new ATOM 0 HB VAL A 12 4.039 -2.077 -1.831 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.680 -2.612 -3.810 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.837 -3.025 -2.298 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.382 -1.560 -3.200 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.275 -0.726 -3.876 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.043 0.405 -3.267 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.594 0.232 -2.411 1.00 0.00 H new ATOM 154 N CYS A 13 0.634 -1.860 0.125 1.00 0.00 N ATOM 155 CA CYS A 13 -0.106 -2.873 0.867 1.00 0.00 C ATOM 156 C CYS A 13 0.152 -4.263 0.294 1.00 0.00 C ATOM 157 O CYS A 13 0.477 -4.410 -0.884 1.00 0.00 O ATOM 158 CB CYS A 13 -1.604 -2.565 0.835 1.00 0.00 C ATOM 159 SG CYS A 13 -2.658 -3.947 1.382 1.00 0.00 S ATOM 0 H CYS A 13 0.060 -1.097 -0.233 1.00 0.00 H new ATOM 0 HA CYS A 13 0.239 -2.856 1.901 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.800 -1.700 1.468 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.886 -2.287 -0.181 1.00 0.00 H new ATOM 0 HG CYS A 13 -3.733 -3.477 1.943 1.00 0.00 H new ATOM 164 N SER A 14 0.004 -5.281 1.137 1.00 0.00 N ATOM 165 CA SER A 14 0.223 -6.660 0.716 1.00 0.00 C ATOM 166 C SER A 14 -1.103 -7.366 0.455 1.00 0.00 C ATOM 167 O SER A 14 -1.200 -8.226 -0.421 1.00 0.00 O ATOM 168 CB SER A 14 1.019 -7.419 1.779 1.00 0.00 C ATOM 169 OG SER A 14 0.446 -7.246 3.064 1.00 0.00 O ATOM 0 H SER A 14 -0.267 -5.176 2.115 1.00 0.00 H new ATOM 0 HA SER A 14 0.794 -6.644 -0.212 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.047 -8.480 1.529 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.050 -7.066 1.787 1.00 0.00 H new ATOM 0 HG SER A 14 0.972 -7.742 3.726 1.00 0.00 H new ATOM 175 N ASP A 15 -2.123 -6.998 1.223 1.00 0.00 N ATOM 176 CA ASP A 15 -3.446 -7.594 1.076 1.00 0.00 C ATOM 177 C ASP A 15 -3.974 -7.402 -0.342 1.00 0.00 C ATOM 178 O ASP A 15 -4.097 -8.360 -1.106 1.00 0.00 O ATOM 179 CB ASP A 15 -4.420 -6.983 2.084 1.00 0.00 C ATOM 180 CG ASP A 15 -3.928 -7.106 3.512 1.00 0.00 C ATOM 181 OD1 ASP A 15 -3.753 -8.250 3.982 1.00 0.00 O ATOM 182 OD2 ASP A 15 -3.718 -6.059 4.161 1.00 0.00 O ATOM 0 H ASP A 15 -2.059 -6.289 1.954 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.359 -8.663 1.270 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -4.573 -5.931 1.845 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -5.389 -7.475 1.993 1.00 0.00 H new ATOM 187 N CYS A 16 -4.286 -6.157 -0.688 1.00 0.00 N ATOM 188 CA CYS A 16 -4.803 -5.838 -2.013 1.00 0.00 C ATOM 189 C CYS A 16 -3.690 -5.323 -2.922 1.00 0.00 C ATOM 190 O CYS A 16 -3.601 -5.704 -4.088 1.00 0.00 O ATOM 191 CB CYS A 16 -5.917 -4.794 -1.911 1.00 0.00 C ATOM 192 SG CYS A 16 -5.346 -3.148 -1.378 1.00 0.00 S ATOM 0 H CYS A 16 -4.190 -5.353 -0.068 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.209 -6.752 -2.447 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.404 -4.701 -2.882 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.671 -5.150 -1.209 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.458 -3.280 -0.438 1.00 0.00 H new ATOM 197 N GLY A 17 -2.843 -4.456 -2.377 1.00 0.00 N ATOM 198 CA GLY A 17 -1.747 -3.904 -3.152 1.00 0.00 C ATOM 199 C GLY A 17 -1.872 -2.406 -3.347 1.00 0.00 C ATOM 200 O GLY A 17 -1.318 -1.846 -4.294 1.00 0.00 O ATOM 0 H GLY A 17 -2.896 -4.126 -1.413 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.804 -4.125 -2.651 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.712 -4.392 -4.126 1.00 0.00 H new ATOM 204 N LYS A 18 -2.603 -1.753 -2.449 1.00 0.00 N ATOM 205 CA LYS A 18 -2.800 -0.310 -2.526 1.00 0.00 C ATOM 206 C LYS A 18 -1.555 0.435 -2.058 1.00 0.00 C ATOM 207 O LYS A 18 -1.045 0.187 -0.966 1.00 0.00 O ATOM 208 CB LYS A 18 -4.005 0.106 -1.679 1.00 0.00 C ATOM 209 CG LYS A 18 -4.577 1.461 -2.059 1.00 0.00 C ATOM 210 CD LYS A 18 -6.011 1.615 -1.581 1.00 0.00 C ATOM 211 CE LYS A 18 -6.480 3.058 -1.680 1.00 0.00 C ATOM 212 NZ LYS A 18 -7.960 3.170 -1.568 1.00 0.00 N ATOM 0 H LYS A 18 -3.069 -2.200 -1.660 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.988 -0.049 -3.568 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.785 -0.649 -1.777 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.711 0.126 -0.630 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.962 2.251 -1.627 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.538 1.583 -3.142 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.664 0.977 -2.176 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.090 1.276 -0.548 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.011 3.647 -0.892 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.155 3.481 -2.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.239 4.169 -1.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.408 2.629 -2.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.268 2.790 -0.650 1.00 0.00 H new ATOM 226 N ALA A 19 -1.071 1.351 -2.891 1.00 0.00 N ATOM 227 CA ALA A 19 0.113 2.134 -2.561 1.00 0.00 C ATOM 228 C ALA A 19 -0.248 3.334 -1.691 1.00 0.00 C ATOM 229 O ALA A 19 -1.374 3.830 -1.737 1.00 0.00 O ATOM 230 CB ALA A 19 0.814 2.593 -3.831 1.00 0.00 C ATOM 0 H ALA A 19 -1.481 1.569 -3.799 1.00 0.00 H new ATOM 0 HA ALA A 19 0.793 1.498 -1.994 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.696 3.177 -3.569 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.115 1.723 -4.415 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.134 3.208 -4.420 1.00 0.00 H new ATOM 236 N PHE A 20 0.714 3.795 -0.898 1.00 0.00 N ATOM 237 CA PHE A 20 0.497 4.935 -0.016 1.00 0.00 C ATOM 238 C PHE A 20 1.783 5.736 0.165 1.00 0.00 C ATOM 239 O PHE A 20 2.819 5.192 0.549 1.00 0.00 O ATOM 240 CB PHE A 20 -0.019 4.463 1.345 1.00 0.00 C ATOM 241 CG PHE A 20 -1.302 3.686 1.263 1.00 0.00 C ATOM 242 CD1 PHE A 20 -2.522 4.341 1.224 1.00 0.00 C ATOM 243 CD2 PHE A 20 -1.287 2.301 1.226 1.00 0.00 C ATOM 244 CE1 PHE A 20 -3.705 3.629 1.149 1.00 0.00 C ATOM 245 CE2 PHE A 20 -2.467 1.584 1.151 1.00 0.00 C ATOM 246 CZ PHE A 20 -3.677 2.249 1.113 1.00 0.00 C ATOM 0 H PHE A 20 1.651 3.396 -0.849 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.251 5.581 -0.476 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.742 3.843 1.818 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.169 5.330 1.988 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.550 5.420 1.253 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.344 1.776 1.256 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.650 4.152 1.119 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.443 0.505 1.122 1.00 0.00 H new ATOM 0 HZ PHE A 20 -4.600 1.691 1.055 1.00 0.00 H new ATOM 256 N THR A 21 1.710 7.033 -0.117 1.00 0.00 N ATOM 257 CA THR A 21 2.867 7.910 0.013 1.00 0.00 C ATOM 258 C THR A 21 3.382 7.933 1.447 1.00 0.00 C ATOM 259 O THR A 21 4.589 7.883 1.685 1.00 0.00 O ATOM 260 CB THR A 21 2.534 9.348 -0.425 1.00 0.00 C ATOM 261 OG1 THR A 21 1.919 9.337 -1.718 1.00 0.00 O ATOM 262 CG2 THR A 21 3.789 10.207 -0.461 1.00 0.00 C ATOM 0 H THR A 21 0.861 7.499 -0.437 1.00 0.00 H new ATOM 0 HA THR A 21 3.642 7.510 -0.641 1.00 0.00 H new ATOM 0 HB THR A 21 1.842 9.774 0.301 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.709 10.255 -1.988 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.529 11.218 -0.773 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.237 10.238 0.532 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.501 9.781 -1.168 1.00 0.00 H new ATOM 270 N PHE A 22 2.459 8.008 2.401 1.00 0.00 N ATOM 271 CA PHE A 22 2.820 8.039 3.813 1.00 0.00 C ATOM 272 C PHE A 22 2.495 6.708 4.486 1.00 0.00 C ATOM 273 O PHE A 22 1.451 6.109 4.231 1.00 0.00 O ATOM 274 CB PHE A 22 2.085 9.176 4.525 1.00 0.00 C ATOM 275 CG PHE A 22 2.625 10.538 4.194 1.00 0.00 C ATOM 276 CD1 PHE A 22 3.874 10.932 4.647 1.00 0.00 C ATOM 277 CD2 PHE A 22 1.882 11.425 3.431 1.00 0.00 C ATOM 278 CE1 PHE A 22 4.373 12.185 4.343 1.00 0.00 C ATOM 279 CE2 PHE A 22 2.377 12.679 3.124 1.00 0.00 C ATOM 280 CZ PHE A 22 3.623 13.060 3.582 1.00 0.00 C ATOM 0 H PHE A 22 1.456 8.048 2.221 1.00 0.00 H new ATOM 0 HA PHE A 22 3.894 8.210 3.884 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.029 9.138 4.259 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.148 9.021 5.602 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.464 10.253 5.244 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.906 11.134 3.072 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.349 12.479 4.700 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.790 13.360 2.526 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.010 14.040 3.346 1.00 0.00 H new ATOM 290 N LYS A 23 3.399 6.251 5.347 1.00 0.00 N ATOM 291 CA LYS A 23 3.210 4.993 6.059 1.00 0.00 C ATOM 292 C LYS A 23 1.891 4.992 6.823 1.00 0.00 C ATOM 293 O LYS A 23 1.148 4.011 6.799 1.00 0.00 O ATOM 294 CB LYS A 23 4.372 4.750 7.025 1.00 0.00 C ATOM 295 CG LYS A 23 4.182 3.532 7.911 1.00 0.00 C ATOM 296 CD LYS A 23 4.475 2.244 7.159 1.00 0.00 C ATOM 297 CE LYS A 23 4.060 1.022 7.963 1.00 0.00 C ATOM 298 NZ LYS A 23 4.302 -0.243 7.216 1.00 0.00 N ATOM 0 H LYS A 23 4.270 6.734 5.568 1.00 0.00 H new ATOM 0 HA LYS A 23 3.183 4.189 5.323 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.291 4.632 6.452 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.500 5.630 7.655 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.839 3.606 8.778 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.159 3.510 8.287 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.947 2.250 6.206 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.540 2.188 6.933 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.613 1.000 8.902 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.003 1.097 8.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.658 -0.981 7.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.131 -0.086 6.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.286 -0.547 7.358 1.00 0.00 H new ATOM 312 N SER A 24 1.604 6.100 7.501 1.00 0.00 N ATOM 313 CA SER A 24 0.374 6.226 8.275 1.00 0.00 C ATOM 314 C SER A 24 -0.839 5.846 7.432 1.00 0.00 C ATOM 315 O SER A 24 -1.697 5.080 7.870 1.00 0.00 O ATOM 316 CB SER A 24 0.220 7.655 8.797 1.00 0.00 C ATOM 317 OG SER A 24 -1.028 7.829 9.446 1.00 0.00 O ATOM 0 H SER A 24 2.206 6.923 7.530 1.00 0.00 H new ATOM 0 HA SER A 24 0.434 5.542 9.122 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.029 7.881 9.491 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.304 8.359 7.969 1.00 0.00 H new ATOM 0 HG SER A 24 -1.102 8.750 9.772 1.00 0.00 H new ATOM 323 N GLN A 25 -0.903 6.389 6.220 1.00 0.00 N ATOM 324 CA GLN A 25 -2.012 6.108 5.315 1.00 0.00 C ATOM 325 C GLN A 25 -2.245 4.606 5.189 1.00 0.00 C ATOM 326 O GLN A 25 -3.383 4.138 5.229 1.00 0.00 O ATOM 327 CB GLN A 25 -1.738 6.711 3.937 1.00 0.00 C ATOM 328 CG GLN A 25 -1.857 8.227 3.901 1.00 0.00 C ATOM 329 CD GLN A 25 -2.218 8.752 2.526 1.00 0.00 C ATOM 330 OE1 GLN A 25 -1.602 8.382 1.526 1.00 0.00 O ATOM 331 NE2 GLN A 25 -3.222 9.619 2.468 1.00 0.00 N ATOM 0 H GLN A 25 -0.201 7.025 5.842 1.00 0.00 H new ATOM 0 HA GLN A 25 -2.911 6.563 5.731 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.736 6.426 3.618 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.436 6.283 3.217 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.614 8.545 4.617 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.913 8.669 4.218 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.705 9.898 3.322 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.510 10.006 1.569 1.00 0.00 H new ATOM 340 N LEU A 26 -1.160 3.855 5.036 1.00 0.00 N ATOM 341 CA LEU A 26 -1.245 2.405 4.903 1.00 0.00 C ATOM 342 C LEU A 26 -1.768 1.771 6.188 1.00 0.00 C ATOM 343 O LEU A 26 -2.767 1.052 6.175 1.00 0.00 O ATOM 344 CB LEU A 26 0.126 1.823 4.555 1.00 0.00 C ATOM 345 CG LEU A 26 0.205 0.299 4.464 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.609 -0.208 3.283 1.00 0.00 C ATOM 347 CD2 LEU A 26 1.653 -0.154 4.349 1.00 0.00 C ATOM 0 H LEU A 26 -0.211 4.226 5.001 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.943 2.179 4.097 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.444 2.241 3.600 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.842 2.160 5.304 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.215 -0.123 5.377 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.541 -1.295 3.234 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.651 0.085 3.407 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.218 0.222 2.361 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.690 -1.242 4.285 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.099 0.277 3.453 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.209 0.177 5.226 1.00 0.00 H new ATOM 359 N ILE A 27 -1.087 2.043 7.296 1.00 0.00 N ATOM 360 CA ILE A 27 -1.484 1.502 8.590 1.00 0.00 C ATOM 361 C ILE A 27 -2.996 1.582 8.778 1.00 0.00 C ATOM 362 O ILE A 27 -3.629 0.622 9.216 1.00 0.00 O ATOM 363 CB ILE A 27 -0.794 2.245 9.748 1.00 0.00 C ATOM 364 CG1 ILE A 27 0.724 2.069 9.663 1.00 0.00 C ATOM 365 CG2 ILE A 27 -1.317 1.744 11.086 1.00 0.00 C ATOM 366 CD1 ILE A 27 1.493 3.018 10.555 1.00 0.00 C ATOM 0 H ILE A 27 -0.257 2.635 7.323 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.172 0.458 8.604 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.023 3.308 9.666 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.978 1.044 9.932 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.041 2.216 8.631 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.819 2.279 11.895 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.392 1.916 11.144 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.115 0.677 11.179 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.562 2.837 10.443 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.268 4.046 10.272 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.204 2.856 11.593 1.00 0.00 H new ATOM 378 N VAL A 28 -3.568 2.734 8.442 1.00 0.00 N ATOM 379 CA VAL A 28 -5.006 2.939 8.571 1.00 0.00 C ATOM 380 C VAL A 28 -5.772 2.135 7.526 1.00 0.00 C ATOM 381 O VAL A 28 -6.852 1.611 7.800 1.00 0.00 O ATOM 382 CB VAL A 28 -5.375 4.428 8.429 1.00 0.00 C ATOM 383 CG1 VAL A 28 -6.880 4.618 8.540 1.00 0.00 C ATOM 384 CG2 VAL A 28 -4.646 5.259 9.474 1.00 0.00 C ATOM 0 H VAL A 28 -3.058 3.539 8.079 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.287 2.596 9.567 1.00 0.00 H new ATOM 0 HB VAL A 28 -5.062 4.770 7.443 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -7.122 5.676 8.437 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -7.377 4.054 7.751 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.221 4.261 9.512 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.918 6.308 9.359 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.927 4.918 10.471 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.570 5.147 9.342 1.00 0.00 H new ATOM 394 N HIS A 29 -5.205 2.042 6.327 1.00 0.00 N ATOM 395 CA HIS A 29 -5.835 1.301 5.240 1.00 0.00 C ATOM 396 C HIS A 29 -5.977 -0.175 5.600 1.00 0.00 C ATOM 397 O HIS A 29 -7.066 -0.742 5.515 1.00 0.00 O ATOM 398 CB HIS A 29 -5.019 1.448 3.955 1.00 0.00 C ATOM 399 CG HIS A 29 -5.265 0.355 2.961 1.00 0.00 C ATOM 400 ND1 HIS A 29 -6.443 0.230 2.256 1.00 0.00 N ATOM 401 CD2 HIS A 29 -4.475 -0.667 2.555 1.00 0.00 C ATOM 402 CE1 HIS A 29 -6.368 -0.822 1.460 1.00 0.00 C ATOM 403 NE2 HIS A 29 -5.183 -1.383 1.622 1.00 0.00 N ATOM 0 H HIS A 29 -4.312 2.470 6.084 1.00 0.00 H new ATOM 0 HA HIS A 29 -6.830 1.715 5.079 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -5.253 2.407 3.493 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.959 1.466 4.208 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -7.247 0.852 2.336 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.474 -0.879 2.901 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -7.143 -1.165 0.791 1.00 0.00 H new ATOM 411 N GLN A 30 -4.869 -0.791 6.001 1.00 0.00 N ATOM 412 CA GLN A 30 -4.871 -2.201 6.372 1.00 0.00 C ATOM 413 C GLN A 30 -6.115 -2.549 7.183 1.00 0.00 C ATOM 414 O GLN A 30 -6.599 -3.679 7.142 1.00 0.00 O ATOM 415 CB GLN A 30 -3.614 -2.541 7.175 1.00 0.00 C ATOM 416 CG GLN A 30 -2.330 -2.435 6.368 1.00 0.00 C ATOM 417 CD GLN A 30 -1.119 -2.938 7.128 1.00 0.00 C ATOM 418 OE1 GLN A 30 -1.134 -3.022 8.357 1.00 0.00 O ATOM 419 NE2 GLN A 30 -0.061 -3.276 6.401 1.00 0.00 N ATOM 0 H GLN A 30 -3.959 -0.336 6.077 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.879 -2.791 5.456 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.550 -1.873 8.034 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.705 -3.555 7.566 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.437 -3.005 5.445 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.169 -1.395 6.083 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.092 -3.191 5.385 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.783 -3.621 6.858 1.00 0.00 H new ATOM 428 N GLY A 31 -6.629 -1.568 7.920 1.00 0.00 N ATOM 429 CA GLY A 31 -7.812 -1.791 8.731 1.00 0.00 C ATOM 430 C GLY A 31 -9.005 -2.233 7.906 1.00 0.00 C ATOM 431 O GLY A 31 -9.737 -3.141 8.299 1.00 0.00 O ATOM 0 H GLY A 31 -6.247 -0.623 7.970 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.595 -2.548 9.485 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -8.062 -0.873 9.263 1.00 0.00 H new ATOM 435 N ILE A 32 -9.201 -1.588 6.761 1.00 0.00 N ATOM 436 CA ILE A 32 -10.314 -1.920 5.879 1.00 0.00 C ATOM 437 C ILE A 32 -10.334 -3.410 5.557 1.00 0.00 C ATOM 438 O ILE A 32 -11.388 -3.980 5.270 1.00 0.00 O ATOM 439 CB ILE A 32 -10.247 -1.122 4.564 1.00 0.00 C ATOM 440 CG1 ILE A 32 -9.185 -1.715 3.636 1.00 0.00 C ATOM 441 CG2 ILE A 32 -9.952 0.343 4.847 1.00 0.00 C ATOM 442 CD1 ILE A 32 -9.706 -2.825 2.752 1.00 0.00 C ATOM 0 H ILE A 32 -8.604 -0.833 6.422 1.00 0.00 H new ATOM 0 HA ILE A 32 -11.228 -1.653 6.409 1.00 0.00 H new ATOM 0 HB ILE A 32 -11.215 -1.188 4.067 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -8.779 -0.922 3.008 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -8.361 -2.098 4.238 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -9.908 0.893 3.907 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -10.741 0.758 5.474 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -8.996 0.429 5.363 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -8.899 -3.197 2.121 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -10.085 -3.637 3.373 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -10.510 -2.442 2.123 1.00 0.00 H new ATOM 454 N HIS A 33 -9.163 -4.037 5.607 1.00 0.00 N ATOM 455 CA HIS A 33 -9.047 -5.463 5.323 1.00 0.00 C ATOM 456 C HIS A 33 -9.426 -6.294 6.545 1.00 0.00 C ATOM 457 O HIS A 33 -10.225 -7.226 6.452 1.00 0.00 O ATOM 458 CB HIS A 33 -7.622 -5.802 4.883 1.00 0.00 C ATOM 459 CG HIS A 33 -7.243 -5.201 3.565 1.00 0.00 C ATOM 460 ND1 HIS A 33 -8.011 -5.337 2.427 1.00 0.00 N ATOM 461 CD2 HIS A 33 -6.171 -4.456 3.207 1.00 0.00 C ATOM 462 CE1 HIS A 33 -7.426 -4.704 1.426 1.00 0.00 C ATOM 463 NE2 HIS A 33 -6.309 -4.160 1.873 1.00 0.00 N ATOM 0 H HIS A 33 -8.282 -3.580 5.841 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.737 -5.704 4.514 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -6.923 -5.456 5.645 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.517 -6.885 4.823 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -5.359 -4.151 3.850 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.798 -4.642 0.414 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -5.655 -3.609 1.317 1.00 0.00 H new