USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 169 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 30:sc= -0.284 USER MOD Set 1.2: A 18 CYS SG : rot -59:sc= -0.591 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.34 K(o=-3.2,f=-3.9) USER MOD Single : A 14 LYS NZ :NH3+ 150:sc= -0.278 (180deg=-1.13!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 159:sc= 0.757 (180deg=-0.0358) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.00242 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -160:sc= -0.0317 (180deg=-0.252) USER MOD Single : A 32 GLN : amide:sc= -1.09 K(o=-1.1,f=-0.39) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 1.810 6.445 -1.900 1.00 0.00 N ATOM 160 CA LYS A 14 0.946 6.268 -0.739 1.00 0.00 C ATOM 161 C LYS A 14 0.006 5.082 -0.936 1.00 0.00 C ATOM 162 O LYS A 14 -0.261 4.669 -2.065 1.00 0.00 O ATOM 163 CB LYS A 14 0.132 7.539 -0.484 1.00 0.00 C ATOM 164 CG LYS A 14 -1.000 7.746 -1.475 1.00 0.00 C ATOM 165 CD LYS A 14 -2.291 7.111 -0.986 1.00 0.00 C ATOM 166 CE LYS A 14 -3.116 8.089 -0.163 1.00 0.00 C ATOM 167 NZ LYS A 14 -3.409 9.339 -0.917 1.00 0.00 N ATOM 0 HA LYS A 14 1.579 6.069 0.126 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.281 7.499 0.524 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.798 8.401 -0.521 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.155 8.813 -1.634 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.725 7.317 -2.439 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.876 6.769 -1.840 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.060 6.232 -0.385 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.052 7.615 0.133 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.580 8.335 0.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.318 9.731 -0.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.654 10.033 -0.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.460 9.127 -1.934 1.00 0.00 H new ATOM 181 N CYS A 15 -0.493 4.539 0.169 1.00 0.00 N ATOM 182 CA CYS A 15 -1.403 3.401 0.119 1.00 0.00 C ATOM 183 C CYS A 15 -2.820 3.853 -0.225 1.00 0.00 C ATOM 184 O CYS A 15 -3.513 4.441 0.605 1.00 0.00 O ATOM 185 CB CYS A 15 -1.402 2.661 1.458 1.00 0.00 C ATOM 186 SG CYS A 15 -2.044 0.958 1.366 1.00 0.00 S ATOM 0 H CYS A 15 -0.282 4.869 1.111 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.057 2.724 -0.662 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.383 2.634 1.845 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.000 3.225 2.174 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.801 0.466 0.188 1.00 0.00 H new ATOM 191 N ASN A 16 -3.243 3.574 -1.453 1.00 0.00 N ATOM 192 CA ASN A 16 -4.576 3.951 -1.907 1.00 0.00 C ATOM 193 C ASN A 16 -5.650 3.295 -1.044 1.00 0.00 C ATOM 194 O ASN A 16 -6.777 3.782 -0.963 1.00 0.00 O ATOM 195 CB ASN A 16 -4.771 3.555 -3.372 1.00 0.00 C ATOM 196 CG ASN A 16 -4.355 4.655 -4.329 1.00 0.00 C ATOM 197 OD1 ASN A 16 -3.182 5.024 -4.397 1.00 0.00 O ATOM 198 ND2 ASN A 16 -5.318 5.186 -5.073 1.00 0.00 N ATOM 0 H ASN A 16 -2.682 3.088 -2.152 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.671 5.033 -1.815 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.192 2.656 -3.583 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.819 3.306 -3.542 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.099 5.931 -5.734 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.276 4.849 -4.983 1.00 0.00 H new ATOM 205 N GLU A 17 -5.291 2.188 -0.402 1.00 0.00 N ATOM 206 CA GLU A 17 -6.225 1.466 0.455 1.00 0.00 C ATOM 207 C GLU A 17 -6.552 2.275 1.706 1.00 0.00 C ATOM 208 O GLU A 17 -7.696 2.682 1.915 1.00 0.00 O ATOM 209 CB GLU A 17 -5.642 0.108 0.851 1.00 0.00 C ATOM 210 CG GLU A 17 -5.463 -0.843 -0.321 1.00 0.00 C ATOM 211 CD GLU A 17 -5.534 -2.300 0.093 1.00 0.00 C ATOM 212 OE1 GLU A 17 -6.554 -2.695 0.696 1.00 0.00 O ATOM 213 OE2 GLU A 17 -4.571 -3.044 -0.185 1.00 0.00 O ATOM 0 H GLU A 17 -4.362 1.772 -0.459 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.146 1.309 -0.106 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.677 0.263 1.333 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.296 -0.357 1.589 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.233 -0.643 -1.067 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.501 -0.651 -0.796 1.00 0.00 H new ATOM 220 N CYS A 18 -5.541 2.505 2.537 1.00 0.00 N ATOM 221 CA CYS A 18 -5.719 3.265 3.768 1.00 0.00 C ATOM 222 C CYS A 18 -5.330 4.726 3.568 1.00 0.00 C ATOM 223 O CYS A 18 -6.035 5.634 4.008 1.00 0.00 O ATOM 224 CB CYS A 18 -4.884 2.653 4.895 1.00 0.00 C ATOM 225 SG CYS A 18 -3.103 2.552 4.529 1.00 0.00 S ATOM 0 H CYS A 18 -4.589 2.175 2.380 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.773 3.223 4.041 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.025 3.244 5.800 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.258 1.651 5.107 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.920 1.835 3.461 1.00 0.00 H new ATOM 230 N GLY A 19 -4.202 4.946 2.899 1.00 0.00 N ATOM 231 CA GLY A 19 -3.738 6.299 2.652 1.00 0.00 C ATOM 232 C GLY A 19 -2.499 6.643 3.455 1.00 0.00 C ATOM 233 O GLY A 19 -2.406 7.725 4.035 1.00 0.00 O ATOM 0 H GLY A 19 -3.602 4.212 2.524 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.523 6.418 1.590 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.533 7.003 2.897 1.00 0.00 H new ATOM 237 N LYS A 20 -1.544 5.720 3.491 1.00 0.00 N ATOM 238 CA LYS A 20 -0.304 5.929 4.230 1.00 0.00 C ATOM 239 C LYS A 20 0.821 6.356 3.293 1.00 0.00 C ATOM 240 O LYS A 20 1.187 5.624 2.374 1.00 0.00 O ATOM 241 CB LYS A 20 0.093 4.652 4.973 1.00 0.00 C ATOM 242 CG LYS A 20 0.987 4.901 6.175 1.00 0.00 C ATOM 243 CD LYS A 20 2.331 5.477 5.762 1.00 0.00 C ATOM 244 CE LYS A 20 3.394 5.227 6.821 1.00 0.00 C ATOM 245 NZ LYS A 20 3.565 3.775 7.103 1.00 0.00 N ATOM 0 H LYS A 20 -1.605 4.819 3.017 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.472 6.725 4.955 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.810 4.138 5.303 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.606 3.984 4.281 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.492 5.587 6.862 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.141 3.966 6.714 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.644 5.031 4.818 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.232 6.549 5.591 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.343 5.647 6.489 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.120 5.746 7.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.497 3.613 7.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.821 3.458 7.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.497 3.238 6.215 1.00 0.00 H new ATOM 259 N ALA A 21 1.367 7.544 3.533 1.00 0.00 N ATOM 260 CA ALA A 21 2.453 8.066 2.713 1.00 0.00 C ATOM 261 C ALA A 21 3.803 7.548 3.196 1.00 0.00 C ATOM 262 O ALA A 21 4.204 7.796 4.333 1.00 0.00 O ATOM 263 CB ALA A 21 2.436 9.587 2.721 1.00 0.00 C ATOM 0 H ALA A 21 1.075 8.163 4.289 1.00 0.00 H new ATOM 0 HA ALA A 21 2.304 7.717 1.691 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.252 9.963 2.105 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.486 9.942 2.321 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.557 9.947 3.743 1.00 0.00 H new ATOM 269 N PHE A 22 4.500 6.825 2.325 1.00 0.00 N ATOM 270 CA PHE A 22 5.805 6.270 2.663 1.00 0.00 C ATOM 271 C PHE A 22 6.924 7.064 1.995 1.00 0.00 C ATOM 272 O PHE A 22 6.672 8.054 1.308 1.00 0.00 O ATOM 273 CB PHE A 22 5.884 4.802 2.241 1.00 0.00 C ATOM 274 CG PHE A 22 4.726 3.976 2.725 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.476 4.103 2.142 1.00 0.00 C ATOM 276 CD2 PHE A 22 4.888 3.073 3.764 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.408 3.345 2.585 1.00 0.00 C ATOM 278 CE2 PHE A 22 3.825 2.312 4.210 1.00 0.00 C ATOM 279 CZ PHE A 22 2.583 2.449 3.621 1.00 0.00 C ATOM 0 H PHE A 22 4.182 6.610 1.380 1.00 0.00 H new ATOM 0 HA PHE A 22 5.931 6.337 3.744 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.930 4.747 1.153 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.811 4.372 2.621 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.334 4.803 1.332 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.856 2.963 4.230 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.439 3.453 2.122 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.965 1.610 5.019 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.750 1.856 3.970 1.00 0.00 H new ATOM 289 N SER A 23 8.160 6.622 2.202 1.00 0.00 N ATOM 290 CA SER A 23 9.319 7.293 1.623 1.00 0.00 C ATOM 291 C SER A 23 9.760 6.602 0.336 1.00 0.00 C ATOM 292 O SER A 23 10.009 7.255 -0.677 1.00 0.00 O ATOM 293 CB SER A 23 10.474 7.316 2.625 1.00 0.00 C ATOM 294 OG SER A 23 11.473 8.240 2.230 1.00 0.00 O ATOM 0 H SER A 23 8.385 5.803 2.766 1.00 0.00 H new ATOM 0 HA SER A 23 9.034 8.318 1.385 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.098 7.583 3.613 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.908 6.320 2.708 1.00 0.00 H new ATOM 0 HG SER A 23 12.200 8.237 2.888 1.00 0.00 H new ATOM 300 N GLN A 24 9.854 5.277 0.386 1.00 0.00 N ATOM 301 CA GLN A 24 10.266 4.497 -0.775 1.00 0.00 C ATOM 302 C GLN A 24 9.245 3.408 -1.090 1.00 0.00 C ATOM 303 O GLN A 24 8.619 2.849 -0.189 1.00 0.00 O ATOM 304 CB GLN A 24 11.640 3.869 -0.533 1.00 0.00 C ATOM 305 CG GLN A 24 12.707 4.876 -0.134 1.00 0.00 C ATOM 306 CD GLN A 24 13.441 5.453 -1.328 1.00 0.00 C ATOM 307 OE1 GLN A 24 14.194 4.753 -2.006 1.00 0.00 O ATOM 308 NE2 GLN A 24 13.225 6.736 -1.593 1.00 0.00 N ATOM 0 H GLN A 24 9.651 4.722 1.217 1.00 0.00 H new ATOM 0 HA GLN A 24 10.327 5.171 -1.630 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.553 3.115 0.249 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.959 3.353 -1.439 1.00 0.00 H new ATOM 0 HG2 GLN A 24 12.244 5.686 0.429 1.00 0.00 H new ATOM 0 HG3 GLN A 24 13.424 4.395 0.531 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.593 7.279 -1.005 1.00 0.00 H new ATOM 0 HE22 GLN A 24 13.691 7.179 -2.385 1.00 0.00 H new ATOM 317 N THR A 25 9.080 3.112 -2.376 1.00 0.00 N ATOM 318 CA THR A 25 8.134 2.092 -2.810 1.00 0.00 C ATOM 319 C THR A 25 8.202 0.862 -1.912 1.00 0.00 C ATOM 320 O THR A 25 7.176 0.278 -1.565 1.00 0.00 O ATOM 321 CB THR A 25 8.397 1.666 -4.267 1.00 0.00 C ATOM 322 OG1 THR A 25 8.536 2.824 -5.098 1.00 0.00 O ATOM 323 CG2 THR A 25 7.264 0.794 -4.788 1.00 0.00 C ATOM 0 H THR A 25 9.590 3.565 -3.135 1.00 0.00 H new ATOM 0 HA THR A 25 7.140 2.533 -2.742 1.00 0.00 H new ATOM 0 HB THR A 25 9.321 1.088 -4.293 1.00 0.00 H new ATOM 0 HG1 THR A 25 8.705 2.545 -6.022 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.471 0.505 -5.818 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.180 -0.100 -4.171 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.328 1.352 -4.749 1.00 0.00 H new ATOM 331 N SER A 26 9.417 0.473 -1.539 1.00 0.00 N ATOM 332 CA SER A 26 9.619 -0.691 -0.684 1.00 0.00 C ATOM 333 C SER A 26 8.838 -0.549 0.619 1.00 0.00 C ATOM 334 O SER A 26 8.121 -1.461 1.030 1.00 0.00 O ATOM 335 CB SER A 26 11.107 -0.877 -0.383 1.00 0.00 C ATOM 336 OG SER A 26 11.306 -1.867 0.612 1.00 0.00 O ATOM 0 H SER A 26 10.277 0.947 -1.816 1.00 0.00 H new ATOM 0 HA SER A 26 9.251 -1.569 -1.214 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.633 -1.162 -1.294 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.535 0.069 -0.050 1.00 0.00 H new ATOM 0 HG SER A 26 12.265 -1.968 0.785 1.00 0.00 H new ATOM 342 N LYS A 27 8.983 0.603 1.266 1.00 0.00 N ATOM 343 CA LYS A 27 8.292 0.868 2.522 1.00 0.00 C ATOM 344 C LYS A 27 6.789 0.658 2.371 1.00 0.00 C ATOM 345 O LYS A 27 6.140 0.086 3.249 1.00 0.00 O ATOM 346 CB LYS A 27 8.574 2.297 2.992 1.00 0.00 C ATOM 347 CG LYS A 27 9.792 2.412 3.892 1.00 0.00 C ATOM 348 CD LYS A 27 11.081 2.425 3.088 1.00 0.00 C ATOM 349 CE LYS A 27 11.629 1.019 2.892 1.00 0.00 C ATOM 350 NZ LYS A 27 12.150 0.445 4.164 1.00 0.00 N ATOM 0 H LYS A 27 9.574 1.368 0.941 1.00 0.00 H new ATOM 0 HA LYS A 27 8.666 0.167 3.268 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.715 2.936 2.120 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.701 2.674 3.526 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.723 3.324 4.485 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.808 1.577 4.593 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.901 2.885 2.117 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.824 3.038 3.598 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.843 0.375 2.498 1.00 0.00 H new ATOM 0 HE3 LYS A 27 12.427 1.040 2.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.803 -0.336 3.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 12.655 1.182 4.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 11.357 0.088 4.734 1.00 0.00 H new ATOM 364 N LEU A 28 6.241 1.122 1.254 1.00 0.00 N ATOM 365 CA LEU A 28 4.814 0.984 0.987 1.00 0.00 C ATOM 366 C LEU A 28 4.399 -0.484 0.990 1.00 0.00 C ATOM 367 O LEU A 28 3.504 -0.885 1.733 1.00 0.00 O ATOM 368 CB LEU A 28 4.462 1.622 -0.358 1.00 0.00 C ATOM 369 CG LEU A 28 3.192 1.106 -1.035 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.956 1.673 -0.353 1.00 0.00 C ATOM 371 CD2 LEU A 28 3.195 1.457 -2.515 1.00 0.00 C ATOM 0 H LEU A 28 6.763 1.597 0.518 1.00 0.00 H new ATOM 0 HA LEU A 28 4.270 1.498 1.779 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.360 2.697 -0.212 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.300 1.471 -1.039 1.00 0.00 H new ATOM 0 HG LEU A 28 3.169 0.020 -0.941 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.062 1.295 -0.848 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.947 1.370 0.694 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.973 2.761 -0.415 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.283 1.082 -2.980 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.243 2.540 -2.632 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.061 1.002 -2.995 1.00 0.00 H new ATOM 383 N ALA A 29 5.057 -1.281 0.154 1.00 0.00 N ATOM 384 CA ALA A 29 4.759 -2.705 0.064 1.00 0.00 C ATOM 385 C ALA A 29 4.802 -3.363 1.439 1.00 0.00 C ATOM 386 O ALA A 29 3.788 -3.860 1.931 1.00 0.00 O ATOM 387 CB ALA A 29 5.736 -3.389 -0.881 1.00 0.00 C ATOM 0 H ALA A 29 5.799 -0.965 -0.470 1.00 0.00 H new ATOM 0 HA ALA A 29 3.749 -2.816 -0.331 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.502 -4.452 -0.939 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.654 -2.945 -1.873 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.752 -3.261 -0.509 1.00 0.00 H new ATOM 393 N ARG A 30 5.980 -3.365 2.053 1.00 0.00 N ATOM 394 CA ARG A 30 6.154 -3.964 3.371 1.00 0.00 C ATOM 395 C ARG A 30 4.929 -3.717 4.246 1.00 0.00 C ATOM 396 O ARG A 30 4.620 -4.509 5.137 1.00 0.00 O ATOM 397 CB ARG A 30 7.403 -3.399 4.050 1.00 0.00 C ATOM 398 CG ARG A 30 7.609 -3.909 5.467 1.00 0.00 C ATOM 399 CD ARG A 30 8.918 -3.408 6.055 1.00 0.00 C ATOM 400 NE ARG A 30 10.067 -4.157 5.553 1.00 0.00 N ATOM 401 CZ ARG A 30 10.465 -5.319 6.059 1.00 0.00 C ATOM 402 NH1 ARG A 30 9.811 -5.861 7.077 1.00 0.00 N ATOM 403 NH2 ARG A 30 11.520 -5.940 5.548 1.00 0.00 N ATOM 0 H ARG A 30 6.829 -2.959 1.659 1.00 0.00 H new ATOM 0 HA ARG A 30 6.275 -5.039 3.241 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.278 -3.652 3.451 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.335 -2.311 4.071 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.779 -3.585 6.095 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.603 -4.999 5.467 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.042 -2.352 5.816 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.881 -3.487 7.142 1.00 0.00 H new ATOM 0 HE ARG A 30 10.593 -3.766 4.771 1.00 0.00 H new ATOM 0 HH11 ARG A 30 9.000 -5.386 7.473 1.00 0.00 H new ATOM 0 HH12 ARG A 30 10.119 -6.753 7.464 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.027 -5.525 4.766 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.825 -6.832 5.937 1.00 0.00 H new ATOM 417 N HIS A 31 4.236 -2.613 3.987 1.00 0.00 N ATOM 418 CA HIS A 31 3.045 -2.261 4.752 1.00 0.00 C ATOM 419 C HIS A 31 1.800 -2.897 4.141 1.00 0.00 C ATOM 420 O HIS A 31 1.040 -3.579 4.828 1.00 0.00 O ATOM 421 CB HIS A 31 2.880 -0.742 4.810 1.00 0.00 C ATOM 422 CG HIS A 31 1.458 -0.300 4.969 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.901 0.020 6.189 1.00 0.00 N ATOM 424 CD2 HIS A 31 0.478 -0.123 4.052 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.360 0.372 6.017 1.00 0.00 C ATOM 426 NE2 HIS A 31 -0.642 0.295 4.729 1.00 0.00 N ATOM 0 H HIS A 31 4.478 -1.947 3.254 1.00 0.00 H new ATOM 0 HA HIS A 31 3.168 -2.644 5.765 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.468 -0.352 5.641 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.288 -0.305 3.898 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.561 -0.281 2.987 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.044 0.672 6.797 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -1.545 0.511 4.306 1.00 0.00 H new ATOM 434 N GLN A 32 1.599 -2.669 2.847 1.00 0.00 N ATOM 435 CA GLN A 32 0.445 -3.219 2.145 1.00 0.00 C ATOM 436 C GLN A 32 0.242 -4.688 2.499 1.00 0.00 C ATOM 437 O GLN A 32 -0.845 -5.236 2.317 1.00 0.00 O ATOM 438 CB GLN A 32 0.620 -3.065 0.633 1.00 0.00 C ATOM 439 CG GLN A 32 0.635 -1.618 0.167 1.00 0.00 C ATOM 440 CD GLN A 32 0.741 -1.492 -1.340 1.00 0.00 C ATOM 441 OE1 GLN A 32 0.028 -0.703 -1.961 1.00 0.00 O ATOM 442 NE2 GLN A 32 1.635 -2.271 -1.938 1.00 0.00 N ATOM 0 H GLN A 32 2.220 -2.108 2.264 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.439 -2.663 2.459 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.552 -3.544 0.333 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.188 -3.593 0.126 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.274 -1.121 0.506 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.474 -1.099 0.631 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.205 -2.911 -1.385 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.751 -2.230 -2.950 1.00 0.00 H new ATOM 451 N ARG A 33 1.296 -5.321 3.004 1.00 0.00 N ATOM 452 CA ARG A 33 1.234 -6.728 3.381 1.00 0.00 C ATOM 453 C ARG A 33 0.176 -6.956 4.456 1.00 0.00 C ATOM 454 O ARG A 33 -0.175 -8.096 4.764 1.00 0.00 O ATOM 455 CB ARG A 33 2.598 -7.203 3.884 1.00 0.00 C ATOM 456 CG ARG A 33 3.767 -6.663 3.077 1.00 0.00 C ATOM 457 CD ARG A 33 3.565 -6.885 1.587 1.00 0.00 C ATOM 458 NE ARG A 33 3.987 -8.219 1.169 1.00 0.00 N ATOM 459 CZ ARG A 33 3.625 -8.778 0.020 1.00 0.00 C ATOM 460 NH1 ARG A 33 2.838 -8.122 -0.822 1.00 0.00 N ATOM 461 NH2 ARG A 33 4.051 -9.996 -0.290 1.00 0.00 N ATOM 0 H ARG A 33 2.203 -4.882 3.161 1.00 0.00 H new ATOM 0 HA ARG A 33 0.959 -7.304 2.497 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.717 -6.902 4.925 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.625 -8.292 3.862 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.885 -5.598 3.274 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.688 -7.151 3.397 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.513 -6.744 1.339 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.127 -6.136 1.030 1.00 0.00 H new ATOM 0 HE ARG A 33 4.593 -8.751 1.794 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.509 -7.185 -0.588 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.562 -8.554 -1.704 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.657 -10.504 0.354 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.772 -10.424 -1.173 1.00 0.00 H new ATOM 475 N ILE A 34 -0.329 -5.866 5.023 1.00 0.00 N ATOM 476 CA ILE A 34 -1.348 -5.948 6.063 1.00 0.00 C ATOM 477 C ILE A 34 -2.749 -5.879 5.466 1.00 0.00 C ATOM 478 O ILE A 34 -3.744 -6.075 6.165 1.00 0.00 O ATOM 479 CB ILE A 34 -1.187 -4.819 7.099 1.00 0.00 C ATOM 480 CG1 ILE A 34 -2.011 -3.598 6.687 1.00 0.00 C ATOM 481 CG2 ILE A 34 0.280 -4.448 7.253 1.00 0.00 C ATOM 482 CD1 ILE A 34 -1.639 -3.049 5.327 1.00 0.00 C ATOM 0 H ILE A 34 -0.050 -4.916 4.780 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.215 -6.908 6.561 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.555 -5.173 8.062 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.067 -3.867 6.685 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.883 -2.814 7.434 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.378 -3.649 7.988 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.843 -5.320 7.587 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.672 -4.109 6.294 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.263 -2.185 5.100 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.591 -2.749 5.330 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.794 -3.817 4.570 1.00 0.00 H new