USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 179 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 15 CYS SG : rot -146:sc= -1.84 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.28 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.397 K(o=-7.1,f=-11!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -5.1! C(o=-7.1!,f=-8!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.948 F(o=-3.4!,f=-0.95) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -6.411 -3.210 4.291 1.00 0.00 N ATOM 144 CA TYR A 13 -5.247 -2.440 3.869 1.00 0.00 C ATOM 145 C TYR A 13 -4.102 -2.594 4.865 1.00 0.00 C ATOM 146 O TYR A 13 -4.117 -1.997 5.940 1.00 0.00 O ATOM 147 CB TYR A 13 -5.614 -0.963 3.720 1.00 0.00 C ATOM 148 CG TYR A 13 -6.958 -0.735 3.066 1.00 0.00 C ATOM 149 CD1 TYR A 13 -8.129 -0.764 3.813 1.00 0.00 C ATOM 150 CD2 TYR A 13 -7.056 -0.490 1.702 1.00 0.00 C ATOM 151 CE1 TYR A 13 -9.360 -0.557 3.220 1.00 0.00 C ATOM 152 CE2 TYR A 13 -8.282 -0.280 1.101 1.00 0.00 C ATOM 153 CZ TYR A 13 -9.431 -0.316 1.863 1.00 0.00 C ATOM 154 OH TYR A 13 -10.655 -0.108 1.269 1.00 0.00 O ATOM 0 HA TYR A 13 -4.918 -2.825 2.904 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.615 -0.497 4.705 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.844 -0.464 3.132 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.076 -0.952 4.875 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.159 -0.463 1.101 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.261 -0.584 3.815 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.340 -0.089 0.040 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.531 0.049 0.310 1.00 0.00 H new ATOM 164 N GLU A 14 -3.110 -3.400 4.496 1.00 0.00 N ATOM 165 CA GLU A 14 -1.957 -3.633 5.357 1.00 0.00 C ATOM 166 C GLU A 14 -0.787 -2.740 4.952 1.00 0.00 C ATOM 167 O GLU A 14 -0.538 -2.523 3.766 1.00 0.00 O ATOM 168 CB GLU A 14 -1.536 -5.102 5.296 1.00 0.00 C ATOM 169 CG GLU A 14 -2.286 -5.991 6.274 1.00 0.00 C ATOM 170 CD GLU A 14 -2.065 -7.468 6.008 1.00 0.00 C ATOM 171 OE1 GLU A 14 -0.933 -7.947 6.224 1.00 0.00 O ATOM 172 OE2 GLU A 14 -3.027 -8.143 5.584 1.00 0.00 O ATOM 0 H GLU A 14 -3.082 -3.901 3.608 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.243 -3.387 6.380 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.694 -5.475 4.284 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.467 -5.174 5.499 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -1.967 -5.757 7.290 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.352 -5.771 6.216 1.00 0.00 H new ATOM 179 N CYS A 15 -0.072 -2.225 5.947 1.00 0.00 N ATOM 180 CA CYS A 15 1.071 -1.355 5.697 1.00 0.00 C ATOM 181 C CYS A 15 2.261 -2.156 5.178 1.00 0.00 C ATOM 182 O CYS A 15 2.770 -3.045 5.861 1.00 0.00 O ATOM 183 CB CYS A 15 1.461 -0.611 6.975 1.00 0.00 C ATOM 184 SG CYS A 15 2.647 0.747 6.712 1.00 0.00 S ATOM 0 H CYS A 15 -0.264 -2.395 6.934 1.00 0.00 H new ATOM 0 HA CYS A 15 0.784 -0.630 4.936 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.560 -0.208 7.437 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.890 -1.323 7.680 1.00 0.00 H new ATOM 0 HG CYS A 15 3.436 0.840 7.741 1.00 0.00 H new ATOM 189 N SER A 16 2.700 -1.835 3.965 1.00 0.00 N ATOM 190 CA SER A 16 3.828 -2.527 3.353 1.00 0.00 C ATOM 191 C SER A 16 5.151 -1.910 3.797 1.00 0.00 C ATOM 192 O SER A 16 6.123 -1.891 3.044 1.00 0.00 O ATOM 193 CB SER A 16 3.717 -2.478 1.828 1.00 0.00 C ATOM 194 OG SER A 16 4.377 -3.582 1.232 1.00 0.00 O ATOM 0 H SER A 16 2.292 -1.100 3.387 1.00 0.00 H new ATOM 0 HA SER A 16 3.804 -3.567 3.680 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.667 -2.478 1.537 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.150 -1.549 1.459 1.00 0.00 H new ATOM 0 HG SER A 16 4.290 -3.528 0.257 1.00 0.00 H new ATOM 200 N GLU A 17 5.177 -1.406 5.027 1.00 0.00 N ATOM 201 CA GLU A 17 6.380 -0.786 5.572 1.00 0.00 C ATOM 202 C GLU A 17 6.800 -1.466 6.872 1.00 0.00 C ATOM 203 O GLU A 17 7.978 -1.761 7.079 1.00 0.00 O ATOM 204 CB GLU A 17 6.146 0.706 5.817 1.00 0.00 C ATOM 205 CG GLU A 17 5.824 1.486 4.554 1.00 0.00 C ATOM 206 CD GLU A 17 7.065 2.022 3.867 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.060 2.297 4.569 1.00 0.00 O ATOM 208 OE2 GLU A 17 7.040 2.167 2.627 1.00 0.00 O ATOM 0 H GLU A 17 4.380 -1.415 5.664 1.00 0.00 H new ATOM 0 HA GLU A 17 7.182 -0.905 4.843 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.327 0.825 6.526 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.035 1.133 6.281 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.280 0.842 3.863 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.164 2.317 4.803 1.00 0.00 H new ATOM 215 N CYS A 18 5.829 -1.712 7.746 1.00 0.00 N ATOM 216 CA CYS A 18 6.097 -2.355 9.026 1.00 0.00 C ATOM 217 C CYS A 18 5.404 -3.712 9.108 1.00 0.00 C ATOM 218 O CYS A 18 6.021 -4.716 9.462 1.00 0.00 O ATOM 219 CB CYS A 18 5.630 -1.462 10.177 1.00 0.00 C ATOM 220 SG CYS A 18 3.911 -0.880 10.017 1.00 0.00 S ATOM 0 H CYS A 18 4.849 -1.475 7.590 1.00 0.00 H new ATOM 0 HA CYS A 18 7.173 -2.510 9.108 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.730 -2.012 11.113 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.290 -0.597 10.243 1.00 0.00 H new ATOM 0 HG CYS A 18 3.609 -0.134 11.038 1.00 0.00 H new ATOM 225 N GLY A 19 4.116 -3.734 8.777 1.00 0.00 N ATOM 226 CA GLY A 19 3.360 -4.972 8.819 1.00 0.00 C ATOM 227 C GLY A 19 2.079 -4.842 9.619 1.00 0.00 C ATOM 228 O GLY A 19 1.686 -5.767 10.331 1.00 0.00 O ATOM 0 H GLY A 19 3.583 -2.916 8.481 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.120 -5.282 7.802 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.978 -5.757 9.254 1.00 0.00 H new ATOM 232 N LYS A 20 1.426 -3.691 9.504 1.00 0.00 N ATOM 233 CA LYS A 20 0.181 -3.442 10.222 1.00 0.00 C ATOM 234 C LYS A 20 -1.025 -3.693 9.322 1.00 0.00 C ATOM 235 O LYS A 20 -0.878 -3.958 8.130 1.00 0.00 O ATOM 236 CB LYS A 20 0.150 -2.004 10.745 1.00 0.00 C ATOM 237 CG LYS A 20 -0.665 -1.837 12.016 1.00 0.00 C ATOM 238 CD LYS A 20 -0.131 -0.705 12.877 1.00 0.00 C ATOM 239 CE LYS A 20 -0.578 -0.845 14.324 1.00 0.00 C ATOM 240 NZ LYS A 20 0.232 -1.855 15.059 1.00 0.00 N ATOM 0 H LYS A 20 1.738 -2.915 8.920 1.00 0.00 H new ATOM 0 HA LYS A 20 0.132 -4.131 11.066 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.171 -1.672 10.932 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.260 -1.354 9.972 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.706 -1.640 11.759 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.648 -2.767 12.585 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.958 -0.694 12.831 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.476 0.249 12.479 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.496 0.120 14.824 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.629 -1.131 14.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.103 -1.921 16.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.134 -2.781 14.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.232 -1.569 15.053 1.00 0.00 H new ATOM 254 N ALA A 21 -2.218 -3.606 9.902 1.00 0.00 N ATOM 255 CA ALA A 21 -3.449 -3.821 9.153 1.00 0.00 C ATOM 256 C ALA A 21 -4.532 -2.837 9.583 1.00 0.00 C ATOM 257 O ALA A 21 -4.850 -2.727 10.767 1.00 0.00 O ATOM 258 CB ALA A 21 -3.933 -5.252 9.330 1.00 0.00 C ATOM 0 H ALA A 21 -2.357 -3.388 10.889 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.237 -3.650 8.098 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.853 -5.397 8.765 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.171 -5.941 8.966 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.122 -5.444 10.386 1.00 0.00 H new ATOM 264 N PHE A 22 -5.096 -2.124 8.614 1.00 0.00 N ATOM 265 CA PHE A 22 -6.142 -1.147 8.893 1.00 0.00 C ATOM 266 C PHE A 22 -7.436 -1.517 8.173 1.00 0.00 C ATOM 267 O PHE A 22 -7.412 -2.138 7.110 1.00 0.00 O ATOM 268 CB PHE A 22 -5.691 0.252 8.469 1.00 0.00 C ATOM 269 CG PHE A 22 -4.450 0.720 9.173 1.00 0.00 C ATOM 270 CD1 PHE A 22 -4.535 1.395 10.380 1.00 0.00 C ATOM 271 CD2 PHE A 22 -3.198 0.486 8.627 1.00 0.00 C ATOM 272 CE1 PHE A 22 -3.394 1.827 11.030 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.054 0.915 9.273 1.00 0.00 C ATOM 274 CZ PHE A 22 -2.152 1.588 10.476 1.00 0.00 C ATOM 0 H PHE A 22 -4.846 -2.204 7.628 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.330 -1.149 9.967 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.513 0.257 7.394 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.498 0.959 8.662 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.504 1.586 10.818 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.115 -0.038 7.686 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.474 2.351 11.971 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.084 0.724 8.838 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.260 1.926 10.982 1.00 0.00 H new ATOM 284 N ILE A 23 -8.564 -1.130 8.761 1.00 0.00 N ATOM 285 CA ILE A 23 -9.867 -1.419 8.176 1.00 0.00 C ATOM 286 C ILE A 23 -10.161 -0.493 7.001 1.00 0.00 C ATOM 287 O ILE A 23 -10.826 -0.882 6.042 1.00 0.00 O ATOM 288 CB ILE A 23 -10.994 -1.283 9.217 1.00 0.00 C ATOM 289 CG1 ILE A 23 -12.343 -1.642 8.590 1.00 0.00 C ATOM 290 CG2 ILE A 23 -11.025 0.129 9.782 1.00 0.00 C ATOM 291 CD1 ILE A 23 -12.476 -3.108 8.240 1.00 0.00 C ATOM 0 H ILE A 23 -8.601 -0.616 9.641 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.832 -2.449 7.823 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.799 -1.976 10.035 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -13.140 -1.368 9.281 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.485 -1.047 7.688 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.827 0.210 10.516 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -10.071 0.350 10.260 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.200 0.840 8.975 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -13.457 -3.290 7.800 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -11.701 -3.383 7.525 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -12.366 -3.709 9.143 1.00 0.00 H new ATOM 303 N GLN A 24 -9.658 0.735 7.083 1.00 0.00 N ATOM 304 CA GLN A 24 -9.866 1.717 6.026 1.00 0.00 C ATOM 305 C GLN A 24 -8.564 2.002 5.284 1.00 0.00 C ATOM 306 O GLN A 24 -7.479 1.680 5.767 1.00 0.00 O ATOM 307 CB GLN A 24 -10.429 3.015 6.609 1.00 0.00 C ATOM 308 CG GLN A 24 -11.930 2.973 6.850 1.00 0.00 C ATOM 309 CD GLN A 24 -12.475 4.289 7.368 1.00 0.00 C ATOM 310 OE1 GLN A 24 -12.212 4.678 8.506 1.00 0.00 O ATOM 311 NE2 GLN A 24 -13.239 4.983 6.533 1.00 0.00 N ATOM 0 H GLN A 24 -9.104 1.073 7.870 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.584 1.304 5.318 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.924 3.230 7.551 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.201 3.837 5.931 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.436 2.715 5.920 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.157 2.183 7.566 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.431 4.623 5.598 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.634 5.877 6.826 1.00 0.00 H new ATOM 320 N LYS A 25 -8.680 2.609 4.108 1.00 0.00 N ATOM 321 CA LYS A 25 -7.513 2.939 3.298 1.00 0.00 C ATOM 322 C LYS A 25 -6.897 4.261 3.746 1.00 0.00 C ATOM 323 O LYS A 25 -5.676 4.420 3.740 1.00 0.00 O ATOM 324 CB LYS A 25 -7.899 3.019 1.819 1.00 0.00 C ATOM 325 CG LYS A 25 -6.770 3.493 0.921 1.00 0.00 C ATOM 326 CD LYS A 25 -5.937 2.330 0.411 1.00 0.00 C ATOM 327 CE LYS A 25 -4.810 1.986 1.373 1.00 0.00 C ATOM 328 NZ LYS A 25 -3.833 1.039 0.768 1.00 0.00 N ATOM 0 H LYS A 25 -9.571 2.883 3.694 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.773 2.149 3.432 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.230 2.036 1.485 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.747 3.695 1.710 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.183 4.044 0.076 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.132 4.185 1.471 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.576 1.458 0.271 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.520 2.580 -0.565 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.294 2.899 1.669 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.227 1.547 2.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.081 0.830 1.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.319 0.157 0.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.415 1.468 -0.083 1.00 0.00 H new ATOM 342 N SER A 26 -7.748 5.204 4.135 1.00 0.00 N ATOM 343 CA SER A 26 -7.287 6.513 4.583 1.00 0.00 C ATOM 344 C SER A 26 -6.579 6.406 5.930 1.00 0.00 C ATOM 345 O SER A 26 -5.437 6.843 6.082 1.00 0.00 O ATOM 346 CB SER A 26 -8.464 7.484 4.688 1.00 0.00 C ATOM 347 OG SER A 26 -9.106 7.644 3.435 1.00 0.00 O ATOM 0 H SER A 26 -8.761 5.086 4.149 1.00 0.00 H new ATOM 0 HA SER A 26 -6.578 6.893 3.848 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.180 7.115 5.422 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.111 8.451 5.045 1.00 0.00 H new ATOM 0 HG SER A 26 -9.856 8.268 3.529 1.00 0.00 H new ATOM 353 N THR A 27 -7.264 5.822 6.908 1.00 0.00 N ATOM 354 CA THR A 27 -6.704 5.658 8.243 1.00 0.00 C ATOM 355 C THR A 27 -5.257 5.181 8.177 1.00 0.00 C ATOM 356 O THR A 27 -4.415 5.609 8.968 1.00 0.00 O ATOM 357 CB THR A 27 -7.525 4.658 9.079 1.00 0.00 C ATOM 358 OG1 THR A 27 -8.794 5.228 9.418 1.00 0.00 O ATOM 359 CG2 THR A 27 -6.780 4.274 10.348 1.00 0.00 C ATOM 0 H THR A 27 -8.209 5.454 6.800 1.00 0.00 H new ATOM 0 HA THR A 27 -6.740 6.636 8.723 1.00 0.00 H new ATOM 0 HB THR A 27 -7.679 3.760 8.482 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.310 4.585 9.948 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.379 3.567 10.922 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.828 3.813 10.086 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.598 5.166 10.947 1.00 0.00 H new ATOM 367 N LEU A 28 -4.975 4.293 7.230 1.00 0.00 N ATOM 368 CA LEU A 28 -3.628 3.758 7.061 1.00 0.00 C ATOM 369 C LEU A 28 -2.662 4.848 6.607 1.00 0.00 C ATOM 370 O LEU A 28 -1.563 4.980 7.144 1.00 0.00 O ATOM 371 CB LEU A 28 -3.637 2.613 6.046 1.00 0.00 C ATOM 372 CG LEU A 28 -2.333 2.383 5.283 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.250 1.870 6.220 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.551 1.409 4.134 1.00 0.00 C ATOM 0 H LEU A 28 -5.660 3.928 6.568 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.290 3.378 8.025 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.896 1.692 6.569 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.430 2.802 5.322 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.005 3.336 4.868 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.329 1.712 5.659 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.074 2.602 7.008 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.570 0.928 6.665 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.612 1.258 3.602 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.903 0.455 4.527 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.295 1.816 3.448 1.00 0.00 H new ATOM 386 N SER A 29 -3.082 5.628 5.616 1.00 0.00 N ATOM 387 CA SER A 29 -2.253 6.705 5.088 1.00 0.00 C ATOM 388 C SER A 29 -1.731 7.591 6.216 1.00 0.00 C ATOM 389 O SER A 29 -0.596 8.065 6.173 1.00 0.00 O ATOM 390 CB SER A 29 -3.049 7.548 4.090 1.00 0.00 C ATOM 391 OG SER A 29 -3.058 6.947 2.807 1.00 0.00 O ATOM 0 H SER A 29 -3.991 5.534 5.163 1.00 0.00 H new ATOM 0 HA SER A 29 -1.401 6.257 4.576 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.072 7.668 4.446 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.615 8.546 4.025 1.00 0.00 H new ATOM 0 HG SER A 29 -3.575 7.504 2.188 1.00 0.00 H new ATOM 397 N MET A 30 -2.568 7.809 7.225 1.00 0.00 N ATOM 398 CA MET A 30 -2.191 8.636 8.365 1.00 0.00 C ATOM 399 C MET A 30 -1.096 7.963 9.186 1.00 0.00 C ATOM 400 O MET A 30 -0.335 8.629 9.888 1.00 0.00 O ATOM 401 CB MET A 30 -3.410 8.911 9.248 1.00 0.00 C ATOM 402 CG MET A 30 -4.624 9.398 8.473 1.00 0.00 C ATOM 403 SD MET A 30 -5.741 10.390 9.483 1.00 0.00 S ATOM 404 CE MET A 30 -5.685 11.955 8.614 1.00 0.00 C ATOM 0 H MET A 30 -3.511 7.425 7.276 1.00 0.00 H new ATOM 0 HA MET A 30 -1.806 9.582 7.984 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.673 7.999 9.784 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.145 9.656 9.998 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.292 9.988 7.619 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.165 8.539 8.076 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.328 12.675 9.120 1.00 0.00 H new ATOM 0 HE2 MET A 30 -4.661 12.328 8.602 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.032 11.815 7.590 1.00 0.00 H new ATOM 414 N HIS A 31 -1.022 6.639 9.094 1.00 0.00 N ATOM 415 CA HIS A 31 -0.019 5.876 9.829 1.00 0.00 C ATOM 416 C HIS A 31 1.278 5.775 9.032 1.00 0.00 C ATOM 417 O HIS A 31 2.362 6.021 9.559 1.00 0.00 O ATOM 418 CB HIS A 31 -0.545 4.477 10.149 1.00 0.00 C ATOM 419 CG HIS A 31 0.537 3.458 10.335 1.00 0.00 C ATOM 420 ND1 HIS A 31 1.165 3.240 11.543 1.00 0.00 N ATOM 421 CD2 HIS A 31 1.099 2.595 9.458 1.00 0.00 C ATOM 422 CE1 HIS A 31 2.069 2.287 11.400 1.00 0.00 C ATOM 423 NE2 HIS A 31 2.049 1.878 10.145 1.00 0.00 N ATOM 0 H HIS A 31 -1.644 6.072 8.518 1.00 0.00 H new ATOM 0 HA HIS A 31 0.188 6.400 10.762 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.149 4.523 11.055 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.204 4.152 9.343 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.848 2.489 8.413 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.715 1.907 12.178 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.642 1.148 9.750 1.00 0.00 H new ATOM 431 N GLN A 32 1.157 5.410 7.759 1.00 0.00 N ATOM 432 CA GLN A 32 2.321 5.274 6.891 1.00 0.00 C ATOM 433 C GLN A 32 3.243 6.482 7.023 1.00 0.00 C ATOM 434 O GLN A 32 4.423 6.414 6.682 1.00 0.00 O ATOM 435 CB GLN A 32 1.880 5.111 5.435 1.00 0.00 C ATOM 436 CG GLN A 32 1.423 3.703 5.092 1.00 0.00 C ATOM 437 CD GLN A 32 1.306 3.475 3.597 1.00 0.00 C ATOM 438 OE1 GLN A 32 0.288 2.726 3.191 1.00 0.00 O flip ATOM 439 NE2 GLN A 32 2.122 3.967 2.817 1.00 0.00 N flip ATOM 0 H GLN A 32 0.266 5.204 7.307 1.00 0.00 H new ATOM 0 HA GLN A 32 2.871 4.385 7.199 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.067 5.808 5.230 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.707 5.385 4.781 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.127 2.984 5.511 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.457 3.514 5.561 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.889 4.537 3.174 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.031 3.805 1.814 1.00 0.00 H new ATOM 448 N ARG A 33 2.695 7.586 7.521 1.00 0.00 N ATOM 449 CA ARG A 33 3.468 8.810 7.697 1.00 0.00 C ATOM 450 C ARG A 33 4.722 8.546 8.526 1.00 0.00 C ATOM 451 O ARG A 33 5.762 9.170 8.312 1.00 0.00 O ATOM 452 CB ARG A 33 2.615 9.885 8.371 1.00 0.00 C ATOM 453 CG ARG A 33 2.412 9.657 9.860 1.00 0.00 C ATOM 454 CD ARG A 33 1.621 10.791 10.494 1.00 0.00 C ATOM 455 NE ARG A 33 2.404 12.021 10.584 1.00 0.00 N ATOM 456 CZ ARG A 33 2.099 13.028 11.394 1.00 0.00 C ATOM 457 NH1 ARG A 33 1.033 12.953 12.180 1.00 0.00 N ATOM 458 NH2 ARG A 33 2.860 14.115 11.419 1.00 0.00 N ATOM 0 H ARG A 33 1.719 7.658 7.810 1.00 0.00 H new ATOM 0 HA ARG A 33 3.772 9.163 6.712 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.086 10.857 8.222 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.642 9.924 7.882 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.888 8.714 10.017 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.381 9.569 10.351 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.721 10.977 9.908 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.297 10.494 11.491 1.00 0.00 H new ATOM 0 HE ARG A 33 3.230 12.111 9.992 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.445 12.120 12.163 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.802 13.728 12.801 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.680 14.177 10.816 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.625 14.888 12.042 1.00 0.00 H new ATOM 472 N ILE A 34 4.615 7.620 9.473 1.00 0.00 N ATOM 473 CA ILE A 34 5.739 7.275 10.333 1.00 0.00 C ATOM 474 C ILE A 34 6.892 6.690 9.524 1.00 0.00 C ATOM 475 O ILE A 34 7.988 6.484 10.044 1.00 0.00 O ATOM 476 CB ILE A 34 5.326 6.264 11.420 1.00 0.00 C ATOM 477 CG1 ILE A 34 5.066 4.891 10.798 1.00 0.00 C ATOM 478 CG2 ILE A 34 4.093 6.758 12.162 1.00 0.00 C ATOM 479 CD1 ILE A 34 4.999 3.771 11.813 1.00 0.00 C ATOM 0 H ILE A 34 3.761 7.096 9.664 1.00 0.00 H new ATOM 0 HA ILE A 34 6.065 8.199 10.811 1.00 0.00 H new ATOM 0 HB ILE A 34 6.143 6.169 12.136 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.128 4.924 10.243 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.855 4.672 10.078 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.814 6.033 12.927 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.312 7.716 12.633 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.269 6.879 11.459 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.812 2.827 11.301 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.945 3.711 12.351 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.192 3.967 12.519 1.00 0.00 H new ATOM 491 N HIS A 35 6.636 6.427 8.246 1.00 0.00 N ATOM 492 CA HIS A 35 7.654 5.869 7.362 1.00 0.00 C ATOM 493 C HIS A 35 8.190 6.934 6.410 1.00 0.00 C ATOM 494 O HIS A 35 9.333 6.857 5.958 1.00 0.00 O ATOM 495 CB HIS A 35 7.080 4.697 6.565 1.00 0.00 C ATOM 496 CG HIS A 35 6.444 3.645 7.420 1.00 0.00 C ATOM 497 ND1 HIS A 35 7.083 3.060 8.493 1.00 0.00 N ATOM 498 CD2 HIS A 35 5.219 3.074 7.357 1.00 0.00 C ATOM 499 CE1 HIS A 35 6.279 2.173 9.052 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.141 2.163 8.381 1.00 0.00 N ATOM 0 H HIS A 35 5.734 6.591 7.800 1.00 0.00 H new ATOM 0 HA HIS A 35 8.478 5.510 7.978 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.341 5.076 5.859 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.878 4.243 5.978 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.029 3.278 8.806 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.446 3.294 6.635 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.512 1.561 9.911 1.00 0.00 H new