USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=10 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 171:sc= -0.462 USER MOD Set 1.2: A 18 CYS SG : rot -43:sc= 0.0648 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.05 K(o=-5.6,f=-11) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -4.12 K(o=-5.6,f=-12!) 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= -0.467 X(o=-0.47,f=-0.045) USER MOD Single : A 25 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00165) 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 -140:sc= -2.96 (180deg=-6.06!) USER MOD Single : A 32 GLN : amide:sc= -0.288 X(o=-0.29,f=-0.033) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -6.505 -3.091 3.960 1.00 0.00 N ATOM 144 CA TYR A 13 -5.263 -2.422 3.588 1.00 0.00 C ATOM 145 C TYR A 13 -4.156 -2.731 4.591 1.00 0.00 C ATOM 146 O TYR A 13 -4.283 -2.439 5.780 1.00 0.00 O ATOM 147 CB TYR A 13 -5.480 -0.911 3.500 1.00 0.00 C ATOM 148 CG TYR A 13 -6.719 -0.521 2.725 1.00 0.00 C ATOM 149 CD1 TYR A 13 -7.969 -0.522 3.329 1.00 0.00 C ATOM 150 CD2 TYR A 13 -6.637 -0.150 1.388 1.00 0.00 C ATOM 151 CE1 TYR A 13 -9.104 -0.167 2.625 1.00 0.00 C ATOM 152 CE2 TYR A 13 -7.766 0.207 0.676 1.00 0.00 C ATOM 153 CZ TYR A 13 -8.997 0.197 1.298 1.00 0.00 C ATOM 154 OH TYR A 13 -10.124 0.552 0.594 1.00 0.00 O ATOM 0 HA TYR A 13 -4.957 -2.796 2.611 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.549 -0.503 4.508 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.609 -0.454 3.030 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.056 -0.805 4.368 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.675 -0.141 0.898 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.069 -0.174 3.110 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.685 0.492 -0.362 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.876 0.782 -0.326 1.00 0.00 H new ATOM 164 N GLU A 14 -3.071 -3.323 4.102 1.00 0.00 N ATOM 165 CA GLU A 14 -1.941 -3.671 4.955 1.00 0.00 C ATOM 166 C GLU A 14 -0.758 -2.742 4.698 1.00 0.00 C ATOM 167 O GLU A 14 -0.577 -2.242 3.588 1.00 0.00 O ATOM 168 CB GLU A 14 -1.524 -5.124 4.719 1.00 0.00 C ATOM 169 CG GLU A 14 -2.556 -6.137 5.184 1.00 0.00 C ATOM 170 CD GLU A 14 -3.555 -6.493 4.100 1.00 0.00 C ATOM 171 OE1 GLU A 14 -3.418 -5.974 2.973 1.00 0.00 O ATOM 172 OE2 GLU A 14 -4.474 -7.292 4.379 1.00 0.00 O ATOM 0 H GLU A 14 -2.951 -3.571 3.120 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.253 -3.554 5.993 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.337 -5.271 3.655 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.584 -5.312 5.237 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.047 -7.042 5.515 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.089 -5.737 6.047 1.00 0.00 H new ATOM 179 N CYS A 15 0.045 -2.516 5.733 1.00 0.00 N ATOM 180 CA CYS A 15 1.210 -1.647 5.621 1.00 0.00 C ATOM 181 C CYS A 15 2.425 -2.427 5.128 1.00 0.00 C ATOM 182 O CYS A 15 2.775 -3.468 5.684 1.00 0.00 O ATOM 183 CB CYS A 15 1.520 -1.000 6.972 1.00 0.00 C ATOM 184 SG CYS A 15 2.910 0.177 6.931 1.00 0.00 S ATOM 0 H CYS A 15 -0.090 -2.923 6.659 1.00 0.00 H new ATOM 0 HA CYS A 15 0.982 -0.867 4.895 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.629 -0.482 7.328 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.743 -1.784 7.696 1.00 0.00 H new ATOM 0 HG CYS A 15 2.973 0.814 8.062 1.00 0.00 H new ATOM 189 N SER A 16 3.064 -1.916 4.080 1.00 0.00 N ATOM 190 CA SER A 16 4.237 -2.566 3.509 1.00 0.00 C ATOM 191 C SER A 16 5.518 -2.027 4.139 1.00 0.00 C ATOM 192 O SER A 16 6.591 -2.091 3.540 1.00 0.00 O ATOM 193 CB SER A 16 4.275 -2.359 1.993 1.00 0.00 C ATOM 194 OG SER A 16 3.393 -3.252 1.335 1.00 0.00 O ATOM 0 H SER A 16 2.789 -1.054 3.610 1.00 0.00 H new ATOM 0 HA SER A 16 4.169 -3.633 3.721 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.001 -1.331 1.756 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.291 -2.510 1.627 1.00 0.00 H new ATOM 0 HG SER A 16 3.434 -3.099 0.368 1.00 0.00 H new ATOM 200 N GLU A 17 5.395 -1.496 5.351 1.00 0.00 N ATOM 201 CA GLU A 17 6.542 -0.944 6.062 1.00 0.00 C ATOM 202 C GLU A 17 6.839 -1.750 7.324 1.00 0.00 C ATOM 203 O GLU A 17 7.986 -2.113 7.587 1.00 0.00 O ATOM 204 CB GLU A 17 6.288 0.520 6.427 1.00 0.00 C ATOM 205 CG GLU A 17 5.889 1.382 5.242 1.00 0.00 C ATOM 206 CD GLU A 17 7.086 1.884 4.456 1.00 0.00 C ATOM 207 OE1 GLU A 17 7.952 1.056 4.104 1.00 0.00 O ATOM 208 OE2 GLU A 17 7.155 3.102 4.193 1.00 0.00 O ATOM 0 H GLU A 17 4.514 -1.436 5.861 1.00 0.00 H new ATOM 0 HA GLU A 17 7.408 -1.001 5.402 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.502 0.567 7.181 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.189 0.934 6.880 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.240 0.807 4.581 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.308 2.234 5.596 1.00 0.00 H new ATOM 215 N CYS A 18 5.798 -2.026 8.101 1.00 0.00 N ATOM 216 CA CYS A 18 5.945 -2.787 9.336 1.00 0.00 C ATOM 217 C CYS A 18 5.044 -4.019 9.326 1.00 0.00 C ATOM 218 O CYS A 18 5.417 -5.078 9.827 1.00 0.00 O ATOM 219 CB CYS A 18 5.613 -1.909 10.544 1.00 0.00 C ATOM 220 SG CYS A 18 3.943 -1.184 10.500 1.00 0.00 S ATOM 0 H CYS A 18 4.842 -1.734 7.897 1.00 0.00 H new ATOM 0 HA CYS A 18 6.981 -3.116 9.409 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.715 -2.504 11.451 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.345 -1.104 10.607 1.00 0.00 H new ATOM 0 HG CYS A 18 3.693 -0.743 9.303 1.00 0.00 H new ATOM 225 N GLY A 19 3.854 -3.870 8.751 1.00 0.00 N ATOM 226 CA GLY A 19 2.918 -4.978 8.686 1.00 0.00 C ATOM 227 C GLY A 19 1.604 -4.667 9.374 1.00 0.00 C ATOM 228 O GLY A 19 0.806 -5.566 9.641 1.00 0.00 O ATOM 0 H GLY A 19 3.522 -3.003 8.329 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.728 -5.228 7.642 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.367 -5.857 9.148 1.00 0.00 H new ATOM 232 N LYS A 20 1.377 -3.390 9.665 1.00 0.00 N ATOM 233 CA LYS A 20 0.151 -2.962 10.327 1.00 0.00 C ATOM 234 C LYS A 20 -1.031 -3.004 9.364 1.00 0.00 C ATOM 235 O LYS A 20 -0.914 -2.602 8.206 1.00 0.00 O ATOM 236 CB LYS A 20 0.317 -1.548 10.887 1.00 0.00 C ATOM 237 CG LYS A 20 -0.684 -1.204 11.977 1.00 0.00 C ATOM 238 CD LYS A 20 -0.260 0.032 12.754 1.00 0.00 C ATOM 239 CE LYS A 20 -1.169 0.279 13.948 1.00 0.00 C ATOM 240 NZ LYS A 20 -0.788 -0.560 15.118 1.00 0.00 N ATOM 0 H LYS A 20 2.027 -2.633 9.452 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.048 -3.650 11.148 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.326 -1.440 11.285 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.217 -0.830 10.073 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.665 -1.036 11.532 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.784 -2.048 12.660 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.768 -0.087 13.097 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.278 0.901 12.096 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.125 1.332 14.226 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.201 0.066 13.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.431 -0.362 15.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.854 -1.565 14.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.188 -0.339 15.401 1.00 0.00 H new ATOM 254 N ALA A 21 -2.168 -3.490 9.850 1.00 0.00 N ATOM 255 CA ALA A 21 -3.372 -3.580 9.033 1.00 0.00 C ATOM 256 C ALA A 21 -4.438 -2.603 9.517 1.00 0.00 C ATOM 257 O ALA A 21 -4.598 -2.388 10.718 1.00 0.00 O ATOM 258 CB ALA A 21 -3.912 -5.002 9.044 1.00 0.00 C ATOM 0 H ALA A 21 -2.281 -3.828 10.806 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.108 -3.311 8.010 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.811 -5.055 8.430 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.159 -5.680 8.643 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.154 -5.292 10.067 1.00 0.00 H new ATOM 264 N PHE A 22 -5.165 -2.013 8.573 1.00 0.00 N ATOM 265 CA PHE A 22 -6.216 -1.057 8.904 1.00 0.00 C ATOM 266 C PHE A 22 -7.476 -1.331 8.088 1.00 0.00 C ATOM 267 O PHE A 22 -7.423 -1.437 6.862 1.00 0.00 O ATOM 268 CB PHE A 22 -5.731 0.372 8.652 1.00 0.00 C ATOM 269 CG PHE A 22 -4.294 0.593 9.027 1.00 0.00 C ATOM 270 CD1 PHE A 22 -3.279 -0.066 8.351 1.00 0.00 C ATOM 271 CD2 PHE A 22 -3.957 1.459 10.055 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.956 0.135 8.694 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.635 1.664 10.402 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.633 1.002 9.720 1.00 0.00 C ATOM 0 H PHE A 22 -5.046 -2.180 7.574 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.458 -1.170 9.961 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.864 0.611 7.597 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.356 1.064 9.217 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.525 -0.744 7.547 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.736 1.980 10.591 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.174 -0.385 8.160 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.386 2.341 11.206 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.599 1.162 9.988 1.00 0.00 H new ATOM 284 N ILE A 23 -8.606 -1.443 8.777 1.00 0.00 N ATOM 285 CA ILE A 23 -9.880 -1.703 8.117 1.00 0.00 C ATOM 286 C ILE A 23 -10.145 -0.685 7.013 1.00 0.00 C ATOM 287 O ILE A 23 -10.726 -1.013 5.979 1.00 0.00 O ATOM 288 CB ILE A 23 -11.049 -1.675 9.118 1.00 0.00 C ATOM 289 CG1 ILE A 23 -12.386 -1.686 8.375 1.00 0.00 C ATOM 290 CG2 ILE A 23 -10.947 -0.452 10.018 1.00 0.00 C ATOM 291 CD1 ILE A 23 -13.551 -2.129 9.232 1.00 0.00 C ATOM 0 H ILE A 23 -8.666 -1.358 9.792 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.811 -2.699 7.680 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.994 -2.567 9.742 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -12.587 -0.686 7.992 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.308 -2.348 7.513 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.781 -0.446 10.720 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -10.008 -0.484 10.570 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -10.979 0.452 9.409 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -14.466 -2.112 8.639 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -13.372 -3.141 9.594 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -13.656 -1.453 10.081 1.00 0.00 H new ATOM 303 N GLN A 24 -9.715 0.552 7.241 1.00 0.00 N ATOM 304 CA GLN A 24 -9.905 1.619 6.265 1.00 0.00 C ATOM 305 C GLN A 24 -8.594 1.954 5.562 1.00 0.00 C ATOM 306 O GLN A 24 -7.516 1.582 6.026 1.00 0.00 O ATOM 307 CB GLN A 24 -10.466 2.868 6.947 1.00 0.00 C ATOM 308 CG GLN A 24 -11.758 2.618 7.707 1.00 0.00 C ATOM 309 CD GLN A 24 -12.987 2.745 6.828 1.00 0.00 C ATOM 310 OE1 GLN A 24 -13.232 3.794 6.232 1.00 0.00 O ATOM 311 NE2 GLN A 24 -13.766 1.673 6.742 1.00 0.00 N ATOM 0 H GLN A 24 -9.233 0.840 8.093 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.618 1.271 5.517 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.719 3.262 7.636 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.640 3.636 6.193 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.730 1.620 8.144 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.832 3.326 8.533 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.524 0.824 7.254 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.606 1.698 6.164 1.00 0.00 H new ATOM 320 N LYS A 25 -8.694 2.657 4.440 1.00 0.00 N ATOM 321 CA LYS A 25 -7.516 3.044 3.671 1.00 0.00 C ATOM 322 C LYS A 25 -6.942 4.362 4.182 1.00 0.00 C ATOM 323 O LYS A 25 -5.740 4.606 4.082 1.00 0.00 O ATOM 324 CB LYS A 25 -7.868 3.169 2.187 1.00 0.00 C ATOM 325 CG LYS A 25 -6.709 2.853 1.258 1.00 0.00 C ATOM 326 CD LYS A 25 -5.874 4.089 0.967 1.00 0.00 C ATOM 327 CE LYS A 25 -4.717 3.773 0.032 1.00 0.00 C ATOM 328 NZ LYS A 25 -3.630 3.030 0.727 1.00 0.00 N ATOM 0 H LYS A 25 -9.579 2.971 4.042 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.761 2.267 3.794 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.697 2.498 1.961 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.215 4.183 1.989 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.080 2.085 1.708 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.092 2.443 0.323 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.504 4.858 0.521 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.487 4.496 1.901 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.080 3.182 -0.809 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.318 4.701 -0.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.853 2.848 0.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.277 3.597 1.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.000 2.125 1.082 1.00 0.00 H new ATOM 342 N SER A 26 -7.810 5.207 4.729 1.00 0.00 N ATOM 343 CA SER A 26 -7.389 6.502 5.253 1.00 0.00 C ATOM 344 C SER A 26 -6.550 6.330 6.515 1.00 0.00 C ATOM 345 O SER A 26 -5.520 6.984 6.684 1.00 0.00 O ATOM 346 CB SER A 26 -8.609 7.375 5.553 1.00 0.00 C ATOM 347 OG SER A 26 -9.232 7.810 4.356 1.00 0.00 O ATOM 0 H SER A 26 -8.808 5.019 4.821 1.00 0.00 H new ATOM 0 HA SER A 26 -6.778 6.992 4.495 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.323 6.813 6.155 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.305 8.239 6.143 1.00 0.00 H new ATOM 0 HG SER A 26 -10.010 8.365 4.575 1.00 0.00 H new ATOM 353 N THR A 27 -6.998 5.446 7.401 1.00 0.00 N ATOM 354 CA THR A 27 -6.290 5.188 8.648 1.00 0.00 C ATOM 355 C THR A 27 -4.852 4.757 8.386 1.00 0.00 C ATOM 356 O THR A 27 -3.961 5.004 9.200 1.00 0.00 O ATOM 357 CB THR A 27 -6.996 4.100 9.480 1.00 0.00 C ATOM 358 OG1 THR A 27 -8.377 4.436 9.656 1.00 0.00 O ATOM 359 CG2 THR A 27 -6.330 3.940 10.838 1.00 0.00 C ATOM 0 H THR A 27 -7.848 4.897 7.278 1.00 0.00 H new ATOM 0 HA THR A 27 -6.289 6.122 9.209 1.00 0.00 H new ATOM 0 HB THR A 27 -6.919 3.155 8.942 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.819 3.739 10.184 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.846 3.167 11.407 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.287 3.655 10.700 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.379 4.884 11.381 1.00 0.00 H new ATOM 367 N LEU A 28 -4.631 4.114 7.245 1.00 0.00 N ATOM 368 CA LEU A 28 -3.298 3.649 6.874 1.00 0.00 C ATOM 369 C LEU A 28 -2.461 4.792 6.308 1.00 0.00 C ATOM 370 O LEU A 28 -1.292 4.952 6.660 1.00 0.00 O ATOM 371 CB LEU A 28 -3.398 2.519 5.849 1.00 0.00 C ATOM 372 CG LEU A 28 -2.179 2.322 4.947 1.00 0.00 C ATOM 373 CD1 LEU A 28 -0.992 1.820 5.754 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.503 1.356 3.816 1.00 0.00 C ATOM 0 H LEU A 28 -5.357 3.902 6.560 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.807 3.274 7.772 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.585 1.587 6.382 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.267 2.704 5.217 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.915 3.286 4.512 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.134 1.686 5.095 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.745 2.547 6.528 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.245 0.867 6.219 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.624 1.228 3.184 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.794 0.392 4.233 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.323 1.756 3.220 1.00 0.00 H new ATOM 386 N SER A 29 -3.068 5.585 5.431 1.00 0.00 N ATOM 387 CA SER A 29 -2.378 6.713 4.815 1.00 0.00 C ATOM 388 C SER A 29 -1.832 7.662 5.877 1.00 0.00 C ATOM 389 O SER A 29 -0.815 8.323 5.670 1.00 0.00 O ATOM 390 CB SER A 29 -3.324 7.467 3.879 1.00 0.00 C ATOM 391 OG SER A 29 -2.601 8.224 2.925 1.00 0.00 O ATOM 0 H SER A 29 -4.036 5.468 5.131 1.00 0.00 H new ATOM 0 HA SER A 29 -1.541 6.323 4.237 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.976 6.759 3.368 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.966 8.128 4.461 1.00 0.00 H new ATOM 0 HG SER A 29 -3.228 8.695 2.338 1.00 0.00 H new ATOM 397 N MET A 30 -2.516 7.722 7.015 1.00 0.00 N ATOM 398 CA MET A 30 -2.099 8.589 8.112 1.00 0.00 C ATOM 399 C MET A 30 -0.933 7.974 8.878 1.00 0.00 C ATOM 400 O MET A 30 -0.173 8.678 9.544 1.00 0.00 O ATOM 401 CB MET A 30 -3.270 8.845 9.061 1.00 0.00 C ATOM 402 CG MET A 30 -3.825 7.580 9.697 1.00 0.00 C ATOM 403 SD MET A 30 -4.666 7.900 11.260 1.00 0.00 S ATOM 404 CE MET A 30 -4.457 6.323 12.085 1.00 0.00 C ATOM 0 H MET A 30 -3.361 7.181 7.202 1.00 0.00 H new ATOM 0 HA MET A 30 -1.771 9.538 7.688 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.947 9.526 9.848 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.068 9.347 8.513 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.521 7.105 9.005 1.00 0.00 H new ATOM 0 HG3 MET A 30 -3.011 6.875 9.865 1.00 0.00 H new ATOM 0 HE1 MET A 30 -5.374 6.066 12.615 1.00 0.00 H new ATOM 0 HE2 MET A 30 -4.236 5.552 11.346 1.00 0.00 H new ATOM 0 HE3 MET A 30 -3.633 6.391 12.796 1.00 0.00 H new ATOM 414 N HIS A 31 -0.796 6.655 8.780 1.00 0.00 N ATOM 415 CA HIS A 31 0.279 5.945 9.465 1.00 0.00 C ATOM 416 C HIS A 31 1.538 5.906 8.605 1.00 0.00 C ATOM 417 O HIS A 31 2.630 6.225 9.073 1.00 0.00 O ATOM 418 CB HIS A 31 -0.161 4.522 9.811 1.00 0.00 C ATOM 419 CG HIS A 31 0.981 3.575 10.017 1.00 0.00 C ATOM 420 ND1 HIS A 31 1.883 3.698 11.052 1.00 0.00 N ATOM 421 CD2 HIS A 31 1.364 2.484 9.313 1.00 0.00 C ATOM 422 CE1 HIS A 31 2.773 2.725 10.976 1.00 0.00 C ATOM 423 NE2 HIS A 31 2.480 1.974 9.929 1.00 0.00 N ATOM 0 H HIS A 31 -1.415 6.057 8.233 1.00 0.00 H new ATOM 0 HA HIS A 31 0.506 6.481 10.386 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.768 4.548 10.716 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.797 4.143 9.011 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.866 4.427 11.765 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.882 2.089 8.431 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.599 2.570 11.654 1.00 0.00 H new ATOM 431 N GLN A 32 1.377 5.511 7.346 1.00 0.00 N ATOM 432 CA GLN A 32 2.502 5.429 6.422 1.00 0.00 C ATOM 433 C GLN A 32 3.388 6.666 6.532 1.00 0.00 C ATOM 434 O GLN A 32 4.562 6.635 6.162 1.00 0.00 O ATOM 435 CB GLN A 32 1.999 5.274 4.985 1.00 0.00 C ATOM 436 CG GLN A 32 1.087 4.074 4.787 1.00 0.00 C ATOM 437 CD GLN A 32 1.175 3.499 3.387 1.00 0.00 C ATOM 438 OE1 GLN A 32 2.225 3.007 2.971 1.00 0.00 O ATOM 439 NE2 GLN A 32 0.071 3.557 2.652 1.00 0.00 N ATOM 0 H GLN A 32 0.479 5.243 6.943 1.00 0.00 H new ATOM 0 HA GLN A 32 3.095 4.554 6.688 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.464 6.179 4.697 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.855 5.184 4.317 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.348 3.301 5.510 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.057 4.367 4.991 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.777 3.973 3.037 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.071 3.185 1.702 1.00 0.00 H new ATOM 448 N ARG A 33 2.818 7.752 7.042 1.00 0.00 N ATOM 449 CA ARG A 33 3.557 9.000 7.199 1.00 0.00 C ATOM 450 C ARG A 33 4.655 8.853 8.248 1.00 0.00 C ATOM 451 O ARG A 33 5.766 9.353 8.071 1.00 0.00 O ATOM 452 CB ARG A 33 2.607 10.133 7.594 1.00 0.00 C ATOM 453 CG ARG A 33 2.428 10.281 9.096 1.00 0.00 C ATOM 454 CD ARG A 33 1.631 11.530 9.441 1.00 0.00 C ATOM 455 NE ARG A 33 1.210 11.541 10.839 1.00 0.00 N ATOM 456 CZ ARG A 33 1.981 11.960 11.836 1.00 0.00 C ATOM 457 NH1 ARG A 33 3.207 12.401 11.590 1.00 0.00 N ATOM 458 NH2 ARG A 33 1.526 11.940 13.082 1.00 0.00 N ATOM 0 H ARG A 33 1.848 7.794 7.354 1.00 0.00 H new ATOM 0 HA ARG A 33 4.022 9.241 6.243 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.985 11.071 7.187 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.634 9.956 7.136 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.919 9.402 9.491 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.405 10.327 9.577 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.236 12.414 9.237 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.753 11.589 8.797 1.00 0.00 H new ATOM 0 HE ARG A 33 0.272 11.209 11.062 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.560 12.419 10.633 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.797 12.722 12.358 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.583 11.603 13.275 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.119 12.262 13.847 1.00 0.00 H new ATOM 472 N ILE A 34 4.336 8.166 9.339 1.00 0.00 N ATOM 473 CA ILE A 34 5.295 7.953 10.415 1.00 0.00 C ATOM 474 C ILE A 34 6.467 7.098 9.946 1.00 0.00 C ATOM 475 O ILE A 34 7.521 7.067 10.582 1.00 0.00 O ATOM 476 CB ILE A 34 4.636 7.278 11.632 1.00 0.00 C ATOM 477 CG1 ILE A 34 4.451 5.781 11.374 1.00 0.00 C ATOM 478 CG2 ILE A 34 3.300 7.936 11.944 1.00 0.00 C ATOM 479 CD1 ILE A 34 5.617 4.939 11.842 1.00 0.00 C ATOM 0 H ILE A 34 3.420 7.747 9.501 1.00 0.00 H new ATOM 0 HA ILE A 34 5.661 8.936 10.710 1.00 0.00 H new ATOM 0 HB ILE A 34 5.290 7.401 12.495 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.545 5.443 11.876 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.302 5.620 10.306 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.847 7.448 12.807 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.457 8.992 12.166 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.638 7.841 11.084 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.417 3.889 11.627 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.523 5.250 11.321 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.753 5.070 12.916 1.00 0.00 H new ATOM 491 N HIS A 35 6.276 6.405 8.828 1.00 0.00 N ATOM 492 CA HIS A 35 7.319 5.550 8.271 1.00 0.00 C ATOM 493 C HIS A 35 8.291 6.362 7.420 1.00 0.00 C ATOM 494 O HIS A 35 9.501 6.142 7.463 1.00 0.00 O ATOM 495 CB HIS A 35 6.698 4.433 7.432 1.00 0.00 C ATOM 496 CG HIS A 35 6.349 3.211 8.224 1.00 0.00 C ATOM 497 ND1 HIS A 35 7.297 2.391 8.798 1.00 0.00 N ATOM 498 CD2 HIS A 35 5.148 2.673 8.539 1.00 0.00 C ATOM 499 CE1 HIS A 35 6.694 1.399 9.430 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.389 1.547 9.288 1.00 0.00 N ATOM 0 H HIS A 35 5.409 6.418 8.290 1.00 0.00 H new ATOM 0 HA HIS A 35 7.872 5.107 9.099 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.798 4.811 6.948 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.393 4.156 6.640 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.180 3.058 8.254 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.185 0.603 9.970 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.676 0.926 9.672 1.00 0.00 H new