USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 206 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 26 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 27 ASN : amide:sc= -2.68 K(o=-2.7,f=-5.8!) USER MOD Set 2.1: A 15 CYS SG : rot 132:sc= -0.814 USER MOD Set 2.2: A 18 CYS SG : rot 180:sc= -0.699 USER MOD Set 2.3: A 31 HIS :FLIP no HD1:sc= -0.987 F(o=-9.2!,f=-7.9) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -5.36! C(o=-7.9!,f=-8.8!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN :FLIP amide:sc= 0 F(o=-0.65,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.972 -1.005 -5.363 1.00 0.00 N ATOM 125 CA PRO A 12 -10.003 -0.658 -6.787 1.00 0.00 C ATOM 126 C PRO A 12 -8.835 0.235 -7.191 1.00 0.00 C ATOM 127 O PRO A 12 -8.733 0.656 -8.344 1.00 0.00 O ATOM 128 CB PRO A 12 -11.328 0.092 -6.941 1.00 0.00 C ATOM 129 CG PRO A 12 -11.610 0.646 -5.586 1.00 0.00 C ATOM 130 CD PRO A 12 -11.055 -0.352 -4.608 1.00 0.00 C ATOM 0 HA PRO A 12 -9.920 -1.539 -7.423 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.250 0.885 -7.685 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.125 -0.575 -7.269 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.140 1.621 -5.457 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.681 0.786 -5.436 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.680 0.134 -3.707 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.813 -1.069 -4.292 1.00 0.00 H new ATOM 138 N TYR A 13 -7.957 0.521 -6.237 1.00 0.00 N ATOM 139 CA TYR A 13 -6.797 1.366 -6.493 1.00 0.00 C ATOM 140 C TYR A 13 -5.511 0.676 -6.048 1.00 0.00 C ATOM 141 O TYR A 13 -5.402 0.218 -4.910 1.00 0.00 O ATOM 142 CB TYR A 13 -6.946 2.706 -5.771 1.00 0.00 C ATOM 143 CG TYR A 13 -8.099 3.542 -6.280 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.969 4.317 -7.426 1.00 0.00 C ATOM 145 CD2 TYR A 13 -9.319 3.557 -5.614 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.019 5.083 -7.894 1.00 0.00 C ATOM 147 CE2 TYR A 13 -10.375 4.319 -6.076 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.220 5.081 -7.215 1.00 0.00 C ATOM 149 OH TYR A 13 -11.269 5.841 -7.679 1.00 0.00 O ATOM 0 H TYR A 13 -8.026 0.180 -5.278 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.740 1.544 -7.567 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.084 2.522 -4.706 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.021 3.273 -5.880 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.030 4.321 -7.960 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.444 2.963 -4.721 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.900 5.680 -8.786 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.317 4.318 -5.548 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.042 5.727 -7.088 1.00 0.00 H new ATOM 159 N ILE A 14 -4.540 0.608 -6.952 1.00 0.00 N ATOM 160 CA ILE A 14 -3.261 -0.023 -6.653 1.00 0.00 C ATOM 161 C ILE A 14 -2.097 0.860 -7.089 1.00 0.00 C ATOM 162 O ILE A 14 -2.044 1.317 -8.231 1.00 0.00 O ATOM 163 CB ILE A 14 -3.136 -1.395 -7.341 1.00 0.00 C ATOM 164 CG1 ILE A 14 -4.261 -2.325 -6.882 1.00 0.00 C ATOM 165 CG2 ILE A 14 -1.777 -2.013 -7.047 1.00 0.00 C ATOM 166 CD1 ILE A 14 -5.550 -2.140 -7.651 1.00 0.00 C ATOM 0 H ILE A 14 -4.615 0.982 -7.898 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.223 -0.163 -5.573 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.224 -1.254 -8.418 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.931 -3.359 -6.985 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.452 -2.155 -5.822 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.704 -2.982 -7.540 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.991 -1.356 -7.419 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.662 -2.144 -5.971 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.302 -2.832 -7.272 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.903 -1.116 -7.528 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.375 -2.339 -8.708 1.00 0.00 H new ATOM 178 N CYS A 15 -1.163 1.094 -6.172 1.00 0.00 N ATOM 179 CA CYS A 15 0.002 1.921 -6.461 1.00 0.00 C ATOM 180 C CYS A 15 0.801 1.346 -7.627 1.00 0.00 C ATOM 181 O CYS A 15 1.406 0.281 -7.514 1.00 0.00 O ATOM 182 CB CYS A 15 0.894 2.031 -5.223 1.00 0.00 C ATOM 183 SG CYS A 15 2.146 3.351 -5.324 1.00 0.00 S ATOM 0 H CYS A 15 -1.191 0.722 -5.223 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.348 2.915 -6.738 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.266 2.207 -4.350 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.398 1.078 -5.066 1.00 0.00 H new ATOM 0 HG CYS A 15 2.121 4.058 -4.233 1.00 0.00 H new ATOM 188 N ALA A 16 0.799 2.061 -8.748 1.00 0.00 N ATOM 189 CA ALA A 16 1.524 1.625 -9.934 1.00 0.00 C ATOM 190 C ALA A 16 2.990 2.042 -9.866 1.00 0.00 C ATOM 191 O ALA A 16 3.634 2.247 -10.893 1.00 0.00 O ATOM 192 CB ALA A 16 0.872 2.186 -11.188 1.00 0.00 C ATOM 0 H ALA A 16 0.303 2.945 -8.859 1.00 0.00 H new ATOM 0 HA ALA A 16 1.484 0.536 -9.973 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.425 1.852 -12.066 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.158 1.834 -11.251 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.881 3.275 -11.147 1.00 0.00 H new ATOM 198 N GLU A 17 3.509 2.166 -8.648 1.00 0.00 N ATOM 199 CA GLU A 17 4.898 2.560 -8.447 1.00 0.00 C ATOM 200 C GLU A 17 5.679 1.458 -7.738 1.00 0.00 C ATOM 201 O GLU A 17 6.796 1.120 -8.132 1.00 0.00 O ATOM 202 CB GLU A 17 4.971 3.856 -7.636 1.00 0.00 C ATOM 203 CG GLU A 17 4.838 5.111 -8.481 1.00 0.00 C ATOM 204 CD GLU A 17 6.138 5.500 -9.158 1.00 0.00 C ATOM 205 OE1 GLU A 17 7.213 5.190 -8.603 1.00 0.00 O ATOM 206 OE2 GLU A 17 6.081 6.114 -10.244 1.00 0.00 O ATOM 0 H GLU A 17 2.989 1.999 -7.787 1.00 0.00 H new ATOM 0 HA GLU A 17 5.347 2.727 -9.426 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.182 3.849 -6.884 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.920 3.887 -7.101 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.071 4.954 -9.239 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.500 5.934 -7.851 1.00 0.00 H new ATOM 213 N CYS A 18 5.084 0.901 -6.688 1.00 0.00 N ATOM 214 CA CYS A 18 5.723 -0.162 -5.922 1.00 0.00 C ATOM 215 C CYS A 18 4.847 -1.411 -5.889 1.00 0.00 C ATOM 216 O CYS A 18 5.320 -2.521 -6.129 1.00 0.00 O ATOM 217 CB CYS A 18 6.010 0.311 -4.495 1.00 0.00 C ATOM 218 SG CYS A 18 4.523 0.782 -3.555 1.00 0.00 S ATOM 0 H CYS A 18 4.160 1.168 -6.348 1.00 0.00 H new ATOM 0 HA CYS A 18 6.664 -0.413 -6.411 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.530 -0.483 -3.958 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.687 1.165 -4.536 1.00 0.00 H new ATOM 0 HG CYS A 18 4.867 1.166 -2.362 1.00 0.00 H new ATOM 223 N GLY A 19 3.565 -1.220 -5.589 1.00 0.00 N ATOM 224 CA GLY A 19 2.643 -2.339 -5.530 1.00 0.00 C ATOM 225 C GLY A 19 1.856 -2.374 -4.235 1.00 0.00 C ATOM 226 O GLY A 19 2.068 -3.248 -3.394 1.00 0.00 O ATOM 0 H GLY A 19 3.149 -0.311 -5.386 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.951 -2.281 -6.370 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.199 -3.270 -5.639 1.00 0.00 H new ATOM 230 N LYS A 20 0.945 -1.420 -4.072 1.00 0.00 N ATOM 231 CA LYS A 20 0.123 -1.344 -2.870 1.00 0.00 C ATOM 232 C LYS A 20 -1.357 -1.252 -3.228 1.00 0.00 C ATOM 233 O LYS A 20 -1.729 -1.340 -4.397 1.00 0.00 O ATOM 234 CB LYS A 20 0.531 -0.135 -2.024 1.00 0.00 C ATOM 235 CG LYS A 20 1.616 -0.443 -1.007 1.00 0.00 C ATOM 236 CD LYS A 20 1.717 0.647 0.047 1.00 0.00 C ATOM 237 CE LYS A 20 0.567 0.571 1.039 1.00 0.00 C ATOM 238 NZ LYS A 20 0.819 -0.438 2.105 1.00 0.00 N ATOM 0 H LYS A 20 0.757 -0.689 -4.758 1.00 0.00 H new ATOM 0 HA LYS A 20 0.283 -2.254 -2.292 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.879 0.659 -2.684 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.347 0.246 -1.502 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.404 -1.398 -0.525 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.574 -0.548 -1.516 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.664 0.554 0.578 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.718 1.624 -0.437 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.415 1.550 1.494 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.352 0.319 0.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.012 -0.459 2.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.939 -1.377 1.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.682 -0.184 2.626 1.00 0.00 H new ATOM 252 N ALA A 21 -2.196 -1.071 -2.213 1.00 0.00 N ATOM 253 CA ALA A 21 -3.634 -0.963 -2.422 1.00 0.00 C ATOM 254 C ALA A 21 -4.253 0.049 -1.464 1.00 0.00 C ATOM 255 O ALA A 21 -3.776 0.232 -0.344 1.00 0.00 O ATOM 256 CB ALA A 21 -4.296 -2.323 -2.254 1.00 0.00 C ATOM 0 H ALA A 21 -1.904 -0.996 -1.238 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.802 -0.612 -3.440 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.370 -2.227 -2.413 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.882 -3.021 -2.982 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.110 -2.696 -1.247 1.00 0.00 H new ATOM 262 N PHE A 22 -5.318 0.706 -1.912 1.00 0.00 N ATOM 263 CA PHE A 22 -6.002 1.702 -1.095 1.00 0.00 C ATOM 264 C PHE A 22 -7.484 1.773 -1.451 1.00 0.00 C ATOM 265 O PHE A 22 -7.904 1.306 -2.511 1.00 0.00 O ATOM 266 CB PHE A 22 -5.355 3.076 -1.281 1.00 0.00 C ATOM 267 CG PHE A 22 -3.946 3.150 -0.765 1.00 0.00 C ATOM 268 CD1 PHE A 22 -2.894 2.641 -1.509 1.00 0.00 C ATOM 269 CD2 PHE A 22 -3.674 3.728 0.465 1.00 0.00 C ATOM 270 CE1 PHE A 22 -1.597 2.706 -1.035 1.00 0.00 C ATOM 271 CE2 PHE A 22 -2.379 3.798 0.943 1.00 0.00 C ATOM 272 CZ PHE A 22 -1.339 3.287 0.191 1.00 0.00 C ATOM 0 H PHE A 22 -5.726 0.567 -2.836 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.911 1.403 -0.051 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.359 3.330 -2.341 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.960 3.826 -0.771 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.089 2.188 -2.470 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.484 4.128 1.057 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.786 2.303 -1.623 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.181 4.251 1.903 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.326 3.342 0.561 1.00 0.00 H new ATOM 282 N THR A 23 -8.273 2.362 -0.558 1.00 0.00 N ATOM 283 CA THR A 23 -9.708 2.494 -0.776 1.00 0.00 C ATOM 284 C THR A 23 -10.033 3.765 -1.551 1.00 0.00 C ATOM 285 O THR A 23 -10.726 3.724 -2.568 1.00 0.00 O ATOM 286 CB THR A 23 -10.480 2.508 0.557 1.00 0.00 C ATOM 287 OG1 THR A 23 -10.079 1.397 1.367 1.00 0.00 O ATOM 288 CG2 THR A 23 -11.981 2.450 0.315 1.00 0.00 C ATOM 0 H THR A 23 -7.942 2.755 0.323 1.00 0.00 H new ATOM 0 HA THR A 23 -10.019 1.627 -1.359 1.00 0.00 H new ATOM 0 HB THR A 23 -10.248 3.438 1.076 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.573 1.414 2.213 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.504 2.461 1.271 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.288 3.313 -0.277 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.228 1.535 -0.223 1.00 0.00 H new ATOM 296 N ILE A 24 -9.527 4.894 -1.066 1.00 0.00 N ATOM 297 CA ILE A 24 -9.762 6.178 -1.715 1.00 0.00 C ATOM 298 C ILE A 24 -8.663 6.492 -2.725 1.00 0.00 C ATOM 299 O ILE A 24 -7.513 6.088 -2.552 1.00 0.00 O ATOM 300 CB ILE A 24 -9.842 7.322 -0.688 1.00 0.00 C ATOM 301 CG1 ILE A 24 -10.638 6.878 0.541 1.00 0.00 C ATOM 302 CG2 ILE A 24 -10.473 8.555 -1.317 1.00 0.00 C ATOM 303 CD1 ILE A 24 -10.539 7.840 1.705 1.00 0.00 C ATOM 0 H ILE A 24 -8.951 4.946 -0.225 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.718 6.099 -2.233 1.00 0.00 H new ATOM 0 HB ILE A 24 -8.831 7.577 -0.370 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -11.686 6.763 0.263 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -10.283 5.898 0.859 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -10.523 9.355 -0.579 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -9.870 8.880 -2.165 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.479 8.314 -1.659 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -11.128 7.462 2.541 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -9.497 7.937 2.009 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -10.921 8.815 1.404 1.00 0.00 H new ATOM 315 N ARG A 25 -9.025 7.217 -3.778 1.00 0.00 N ATOM 316 CA ARG A 25 -8.069 7.586 -4.816 1.00 0.00 C ATOM 317 C ARG A 25 -6.981 8.495 -4.253 1.00 0.00 C ATOM 318 O ARG A 25 -5.801 8.338 -4.570 1.00 0.00 O ATOM 319 CB ARG A 25 -8.785 8.286 -5.973 1.00 0.00 C ATOM 320 CG ARG A 25 -7.854 8.721 -7.092 1.00 0.00 C ATOM 321 CD ARG A 25 -8.488 9.798 -7.958 1.00 0.00 C ATOM 322 NE ARG A 25 -7.490 10.559 -8.704 1.00 0.00 N ATOM 323 CZ ARG A 25 -6.874 10.100 -9.787 1.00 0.00 C ATOM 324 NH1 ARG A 25 -7.153 8.889 -10.249 1.00 0.00 N ATOM 325 NH2 ARG A 25 -5.977 10.853 -10.412 1.00 0.00 N ATOM 0 H ARG A 25 -9.972 7.561 -3.935 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.601 6.674 -5.186 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.540 7.614 -6.381 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.310 9.160 -5.588 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.923 9.096 -6.667 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.599 7.860 -7.709 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.188 9.337 -8.655 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.065 10.476 -7.329 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.253 11.495 -8.375 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.842 8.308 -9.772 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.678 8.539 -11.081 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.760 11.786 -10.060 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.505 10.499 -11.244 1.00 0.00 H new ATOM 339 N SER A 26 -7.385 9.447 -3.418 1.00 0.00 N ATOM 340 CA SER A 26 -6.444 10.384 -2.814 1.00 0.00 C ATOM 341 C SER A 26 -5.497 9.664 -1.860 1.00 0.00 C ATOM 342 O SER A 26 -4.310 9.980 -1.791 1.00 0.00 O ATOM 343 CB SER A 26 -7.198 11.486 -2.068 1.00 0.00 C ATOM 344 OG SER A 26 -8.016 10.942 -1.046 1.00 0.00 O ATOM 0 H SER A 26 -8.357 9.590 -3.144 1.00 0.00 H new ATOM 0 HA SER A 26 -5.854 10.834 -3.612 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.486 12.188 -1.634 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.813 12.049 -2.770 1.00 0.00 H new ATOM 0 HG SER A 26 -8.486 11.667 -0.583 1.00 0.00 H new ATOM 350 N ASN A 27 -6.031 8.694 -1.125 1.00 0.00 N ATOM 351 CA ASN A 27 -5.234 7.928 -0.174 1.00 0.00 C ATOM 352 C ASN A 27 -4.006 7.328 -0.852 1.00 0.00 C ATOM 353 O ASN A 27 -2.920 7.287 -0.271 1.00 0.00 O ATOM 354 CB ASN A 27 -6.078 6.817 0.453 1.00 0.00 C ATOM 355 CG ASN A 27 -7.049 7.344 1.492 1.00 0.00 C ATOM 356 OD1 ASN A 27 -7.476 8.497 1.429 1.00 0.00 O ATOM 357 ND2 ASN A 27 -7.401 6.500 2.455 1.00 0.00 N ATOM 0 H ASN A 27 -7.012 8.420 -1.170 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.899 8.607 0.610 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.633 6.301 -0.330 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.420 6.081 0.915 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.051 6.799 3.182 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.022 5.553 2.467 1.00 0.00 H new ATOM 364 N LEU A 28 -4.184 6.865 -2.084 1.00 0.00 N ATOM 365 CA LEU A 28 -3.090 6.268 -2.842 1.00 0.00 C ATOM 366 C LEU A 28 -2.123 7.338 -3.339 1.00 0.00 C ATOM 367 O LEU A 28 -0.907 7.197 -3.209 1.00 0.00 O ATOM 368 CB LEU A 28 -3.640 5.472 -4.027 1.00 0.00 C ATOM 369 CG LEU A 28 -2.634 5.116 -5.122 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.695 4.018 -4.647 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.356 4.691 -6.392 1.00 0.00 C ATOM 0 H LEU A 28 -5.075 6.891 -2.579 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.547 5.594 -2.179 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.075 4.548 -3.647 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.451 6.044 -4.478 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.040 6.002 -5.345 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.986 3.778 -5.439 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.152 4.360 -3.766 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.273 3.129 -4.395 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.624 4.441 -7.160 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.975 3.819 -6.184 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.986 5.508 -6.743 1.00 0.00 H new ATOM 383 N ILE A 29 -2.673 8.408 -3.904 1.00 0.00 N ATOM 384 CA ILE A 29 -1.859 9.503 -4.417 1.00 0.00 C ATOM 385 C ILE A 29 -0.959 10.076 -3.326 1.00 0.00 C ATOM 386 O ILE A 29 0.200 10.410 -3.574 1.00 0.00 O ATOM 387 CB ILE A 29 -2.733 10.633 -4.992 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.626 10.096 -6.112 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.861 11.770 -5.502 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.932 10.846 -6.255 1.00 0.00 C ATOM 0 H ILE A 29 -3.678 8.540 -4.018 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.242 9.091 -5.215 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.371 11.019 -4.197 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.082 10.147 -7.055 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.839 9.044 -5.923 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.493 12.561 -5.905 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.263 12.166 -4.681 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.200 11.399 -6.286 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.514 10.411 -7.068 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.497 10.774 -5.325 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.728 11.894 -6.475 1.00 0.00 H new ATOM 402 N LYS A 30 -1.500 10.186 -2.118 1.00 0.00 N ATOM 403 CA LYS A 30 -0.747 10.715 -0.987 1.00 0.00 C ATOM 404 C LYS A 30 0.413 9.793 -0.627 1.00 0.00 C ATOM 405 O LYS A 30 1.461 10.248 -0.166 1.00 0.00 O ATOM 406 CB LYS A 30 -1.665 10.895 0.224 1.00 0.00 C ATOM 407 CG LYS A 30 -2.442 12.200 0.211 1.00 0.00 C ATOM 408 CD LYS A 30 -3.622 12.156 1.167 1.00 0.00 C ATOM 409 CE LYS A 30 -4.370 13.480 1.190 1.00 0.00 C ATOM 410 NZ LYS A 30 -5.600 13.408 2.027 1.00 0.00 N ATOM 0 H LYS A 30 -2.458 9.916 -1.897 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.341 11.685 -1.274 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.369 10.064 0.262 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.066 10.848 1.133 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.780 13.021 0.486 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.798 12.402 -0.799 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.302 11.358 0.871 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.270 11.918 2.171 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.714 14.261 1.575 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -4.639 13.763 0.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.081 14.330 2.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -6.238 12.680 1.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.341 13.163 3.004 1.00 0.00 H new ATOM 424 N HIS A 31 0.221 8.496 -0.841 1.00 0.00 N ATOM 425 CA HIS A 31 1.253 7.510 -0.541 1.00 0.00 C ATOM 426 C HIS A 31 2.408 7.612 -1.533 1.00 0.00 C ATOM 427 O HIS A 31 3.575 7.608 -1.144 1.00 0.00 O ATOM 428 CB HIS A 31 0.665 6.099 -0.569 1.00 0.00 C ATOM 429 CG HIS A 31 1.666 5.039 -0.911 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.040 4.527 -2.107 1.00 0.00 N flip ATOM 431 CD2 HIS A 31 2.414 4.376 0.039 1.00 0.00 C flip ATOM 432 CE1 HIS A 31 2.998 3.574 -1.860 1.00 0.00 C flip ATOM 433 NE2 HIS A 31 3.206 3.503 -0.558 1.00 0.00 N flip ATOM 0 H HIS A 31 -0.640 8.103 -1.221 1.00 0.00 H new ATOM 0 HA HIS A 31 1.636 7.716 0.458 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.231 5.876 0.406 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.148 6.067 -1.295 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.361 4.544 1.105 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.500 2.979 -2.609 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.866 2.880 -0.092 1.00 0.00 H new ATOM 441 N GLN A 32 2.072 7.704 -2.816 1.00 0.00 N ATOM 442 CA GLN A 32 3.081 7.806 -3.864 1.00 0.00 C ATOM 443 C GLN A 32 4.136 8.847 -3.504 1.00 0.00 C ATOM 444 O GLN A 32 5.242 8.838 -4.044 1.00 0.00 O ATOM 445 CB GLN A 32 2.427 8.165 -5.199 1.00 0.00 C ATOM 446 CG GLN A 32 1.797 6.977 -5.907 1.00 0.00 C ATOM 447 CD GLN A 32 1.036 7.378 -7.156 1.00 0.00 C ATOM 448 OE1 GLN A 32 -0.216 6.946 -7.251 1.00 0.00 O flip ATOM 449 NE2 GLN A 32 1.568 8.069 -8.025 1.00 0.00 N flip ATOM 0 H GLN A 32 1.110 7.710 -3.154 1.00 0.00 H new ATOM 0 HA GLN A 32 3.570 6.837 -3.957 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.662 8.922 -5.027 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.176 8.611 -5.853 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.576 6.263 -6.174 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.120 6.468 -5.221 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.533 8.379 -7.910 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.044 8.332 -8.860 1.00 0.00 H new ATOM 458 N LYS A 33 3.786 9.744 -2.589 1.00 0.00 N ATOM 459 CA LYS A 33 4.702 10.793 -2.155 1.00 0.00 C ATOM 460 C LYS A 33 6.021 10.198 -1.673 1.00 0.00 C ATOM 461 O LYS A 33 7.085 10.787 -1.863 1.00 0.00 O ATOM 462 CB LYS A 33 4.067 11.624 -1.039 1.00 0.00 C ATOM 463 CG LYS A 33 3.023 12.611 -1.533 1.00 0.00 C ATOM 464 CD LYS A 33 2.754 13.698 -0.507 1.00 0.00 C ATOM 465 CE LYS A 33 1.373 14.310 -0.693 1.00 0.00 C ATOM 466 NZ LYS A 33 1.312 15.187 -1.895 1.00 0.00 N ATOM 0 H LYS A 33 2.874 9.766 -2.133 1.00 0.00 H new ATOM 0 HA LYS A 33 4.906 11.439 -3.009 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.606 10.952 -0.315 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.851 12.170 -0.513 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.362 13.064 -2.465 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.096 12.081 -1.755 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.836 13.281 0.497 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.513 14.476 -0.592 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.633 13.515 -0.786 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.110 14.889 0.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.355 15.584 -1.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.000 15.960 -1.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.538 14.629 -2.743 1.00 0.00 H new ATOM 480 N ILE A 34 5.944 9.026 -1.050 1.00 0.00 N ATOM 481 CA ILE A 34 7.132 8.351 -0.543 1.00 0.00 C ATOM 482 C ILE A 34 8.050 7.923 -1.684 1.00 0.00 C ATOM 483 O ILE A 34 9.205 7.558 -1.462 1.00 0.00 O ATOM 484 CB ILE A 34 6.762 7.113 0.295 1.00 0.00 C ATOM 485 CG1 ILE A 34 6.647 5.879 -0.602 1.00 0.00 C ATOM 486 CG2 ILE A 34 5.461 7.352 1.046 1.00 0.00 C ATOM 487 CD1 ILE A 34 5.594 6.011 -1.680 1.00 0.00 C ATOM 0 H ILE A 34 5.071 8.525 -0.885 1.00 0.00 H new ATOM 0 HA ILE A 34 7.654 9.066 0.092 1.00 0.00 H new ATOM 0 HB ILE A 34 7.553 6.936 1.024 1.00 0.00 H new ATOM 0 HG12 ILE A 34 7.613 5.689 -1.070 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.416 5.011 0.016 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.213 6.468 1.634 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.576 8.209 1.710 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.661 7.550 0.333 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.568 5.100 -2.277 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.619 6.170 -1.219 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.835 6.859 -2.322 1.00 0.00 H new ATOM 499 N HIS A 35 7.528 7.972 -2.905 1.00 0.00 N ATOM 500 CA HIS A 35 8.302 7.592 -4.082 1.00 0.00 C ATOM 501 C HIS A 35 9.014 8.802 -4.679 1.00 0.00 C ATOM 502 O HIS A 35 10.128 8.690 -5.192 1.00 0.00 O ATOM 503 CB HIS A 35 7.392 6.953 -5.132 1.00 0.00 C ATOM 504 CG HIS A 35 6.828 5.631 -4.711 1.00 0.00 C ATOM 505 ND1 HIS A 35 7.554 4.692 -4.009 1.00 0.00 N ATOM 506 CD2 HIS A 35 5.600 5.093 -4.895 1.00 0.00 C ATOM 507 CE1 HIS A 35 6.798 3.634 -3.781 1.00 0.00 C ATOM 508 NE2 HIS A 35 5.606 3.852 -4.308 1.00 0.00 N ATOM 0 H HIS A 35 6.574 8.271 -3.106 1.00 0.00 H new ATOM 0 HA HIS A 35 9.054 6.866 -3.772 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.571 7.635 -5.353 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.954 6.821 -6.056 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.769 5.554 -5.408 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.102 2.742 -3.253 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.819 3.204 -4.283 1.00 0.00 H new ATOM 516 N THR A 36 8.365 9.960 -4.608 1.00 0.00 N ATOM 517 CA THR A 36 8.935 11.190 -5.142 1.00 0.00 C ATOM 518 C THR A 36 10.424 11.287 -4.830 1.00 0.00 C ATOM 519 O THR A 36 10.860 10.962 -3.726 1.00 0.00 O ATOM 520 CB THR A 36 8.222 12.432 -4.574 1.00 0.00 C ATOM 521 OG1 THR A 36 8.502 13.574 -5.392 1.00 0.00 O ATOM 522 CG2 THR A 36 8.664 12.705 -3.145 1.00 0.00 C ATOM 0 H THR A 36 7.443 10.071 -4.185 1.00 0.00 H new ATOM 0 HA THR A 36 8.794 11.161 -6.222 1.00 0.00 H new ATOM 0 HB THR A 36 7.149 12.239 -4.574 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.044 14.359 -5.026 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.147 13.587 -2.766 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.423 11.846 -2.519 1.00 0.00 H new ATOM 0 HG23 THR A 36 9.740 12.879 -3.124 1.00 0.00 H new