USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 222 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 Single : A 10 THR OG1 : rot 36:sc= 0.112 USER MOD Single : A 13 LYS NZ :NH3+ 157:sc= -0.0901 (180deg=-0.554) USER MOD Single : A 16 SER OG : rot 66:sc= 0.0469 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.027) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 20 LYS NZ :NH3+ -166:sc= -0.0188 (180deg=-0.29) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 51:sc= 0.212 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.0043) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.0727 X(o=-0.073,f=-0.0022) USER MOD Single : A 32 LYS NZ :NH3+ -150:sc= -2.4! (180deg=-3.96!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 125 N THR A 10 -7.798 1.095 -2.131 1.00 0.00 N ATOM 126 CA THR A 10 -8.237 2.479 -1.999 1.00 0.00 C ATOM 127 C THR A 10 -8.020 2.990 -0.579 1.00 0.00 C ATOM 128 O THR A 10 -7.619 4.135 -0.375 1.00 0.00 O ATOM 129 CB THR A 10 -9.725 2.631 -2.368 1.00 0.00 C ATOM 130 OG1 THR A 10 -9.964 2.089 -3.672 1.00 0.00 O ATOM 131 CG2 THR A 10 -10.148 4.091 -2.338 1.00 0.00 C ATOM 0 HA THR A 10 -7.637 3.071 -2.690 1.00 0.00 H new ATOM 0 HB THR A 10 -10.314 2.084 -1.631 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.403 1.297 -3.805 1.00 0.00 H new ATOM 0 HG21 THR A 10 -11.203 4.170 -2.602 1.00 0.00 H new ATOM 0 HG22 THR A 10 -9.994 4.494 -1.337 1.00 0.00 H new ATOM 0 HG23 THR A 10 -9.551 4.657 -3.053 1.00 0.00 H new ATOM 139 N ALA A 11 -8.289 2.130 0.399 1.00 0.00 N ATOM 140 CA ALA A 11 -8.119 2.489 1.802 1.00 0.00 C ATOM 141 C ALA A 11 -6.646 2.602 2.142 1.00 0.00 C ATOM 142 O ALA A 11 -6.266 3.271 3.103 1.00 0.00 O ATOM 143 CB ALA A 11 -8.798 1.464 2.698 1.00 0.00 C ATOM 0 H ALA A 11 -8.626 1.180 0.245 1.00 0.00 H new ATOM 0 HA ALA A 11 -8.588 3.458 1.973 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -8.662 1.746 3.742 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -9.863 1.428 2.468 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -8.356 0.482 2.527 1.00 0.00 H new ATOM 149 N GLY A 12 -5.822 1.933 1.350 1.00 0.00 N ATOM 150 CA GLY A 12 -4.394 1.987 1.561 1.00 0.00 C ATOM 151 C GLY A 12 -3.727 2.865 0.531 1.00 0.00 C ATOM 152 O GLY A 12 -2.544 3.180 0.643 1.00 0.00 O ATOM 0 H GLY A 12 -6.119 1.354 0.565 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.185 2.369 2.560 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.977 0.981 1.511 1.00 0.00 H new ATOM 156 N LYS A 13 -4.498 3.254 -0.481 1.00 0.00 N ATOM 157 CA LYS A 13 -3.999 4.119 -1.529 1.00 0.00 C ATOM 158 C LYS A 13 -3.481 5.398 -0.900 1.00 0.00 C ATOM 159 O LYS A 13 -2.426 5.916 -1.272 1.00 0.00 O ATOM 160 CB LYS A 13 -5.116 4.433 -2.527 1.00 0.00 C ATOM 161 CG LYS A 13 -4.650 4.479 -3.971 1.00 0.00 C ATOM 162 CD LYS A 13 -3.366 5.277 -4.112 1.00 0.00 C ATOM 163 CE LYS A 13 -3.052 5.580 -5.568 1.00 0.00 C ATOM 164 NZ LYS A 13 -4.128 6.380 -6.214 1.00 0.00 N ATOM 0 H LYS A 13 -5.474 2.979 -0.591 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.191 3.622 -2.066 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.899 3.681 -2.431 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.563 5.393 -2.268 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.492 3.464 -4.337 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.427 4.924 -4.592 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.454 6.211 -3.556 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.540 4.720 -3.670 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.109 6.123 -5.630 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.918 4.645 -6.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.738 6.888 -7.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.890 5.746 -6.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.509 7.065 -5.531 1.00 0.00 H new ATOM 178 N ILE A 14 -4.245 5.896 0.063 1.00 0.00 N ATOM 179 CA ILE A 14 -3.885 7.089 0.797 1.00 0.00 C ATOM 180 C ILE A 14 -2.521 6.910 1.438 1.00 0.00 C ATOM 181 O ILE A 14 -1.706 7.831 1.475 1.00 0.00 O ATOM 182 CB ILE A 14 -4.912 7.372 1.901 1.00 0.00 C ATOM 183 CG1 ILE A 14 -5.280 6.065 2.609 1.00 0.00 C ATOM 184 CG2 ILE A 14 -6.148 8.044 1.321 1.00 0.00 C ATOM 185 CD1 ILE A 14 -5.968 6.262 3.939 1.00 0.00 C ATOM 0 H ILE A 14 -5.130 5.480 0.353 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.863 7.925 0.098 1.00 0.00 H new ATOM 0 HB ILE A 14 -4.474 8.053 2.630 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -5.930 5.481 1.958 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.374 5.479 2.763 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -6.865 8.237 2.119 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -5.864 8.986 0.853 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -6.601 7.391 0.576 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.196 5.291 4.378 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.312 6.818 4.609 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.893 6.820 3.791 1.00 0.00 H new ATOM 197 N ALA A 15 -2.284 5.704 1.946 1.00 0.00 N ATOM 198 CA ALA A 15 -1.016 5.384 2.585 1.00 0.00 C ATOM 199 C ALA A 15 0.099 5.322 1.556 1.00 0.00 C ATOM 200 O ALA A 15 1.204 5.805 1.795 1.00 0.00 O ATOM 201 CB ALA A 15 -1.116 4.073 3.346 1.00 0.00 C ATOM 0 H ALA A 15 -2.954 4.935 1.927 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.782 6.175 3.297 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -0.158 3.851 3.816 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.886 4.155 4.113 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.375 3.270 2.656 1.00 0.00 H new ATOM 207 N SER A 16 -0.194 4.718 0.414 1.00 0.00 N ATOM 208 CA SER A 16 0.780 4.619 -0.661 1.00 0.00 C ATOM 209 C SER A 16 1.141 6.017 -1.145 1.00 0.00 C ATOM 210 O SER A 16 2.201 6.235 -1.731 1.00 0.00 O ATOM 211 CB SER A 16 0.220 3.787 -1.817 1.00 0.00 C ATOM 212 OG SER A 16 -0.117 2.480 -1.388 1.00 0.00 O ATOM 0 H SER A 16 -1.097 4.290 0.209 1.00 0.00 H new ATOM 0 HA SER A 16 1.675 4.123 -0.287 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.663 4.277 -2.228 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.956 3.731 -2.619 1.00 0.00 H new ATOM 0 HG SER A 16 -0.858 2.527 -0.748 1.00 0.00 H new ATOM 218 N ASN A 17 0.236 6.962 -0.892 1.00 0.00 N ATOM 219 CA ASN A 17 0.443 8.350 -1.286 1.00 0.00 C ATOM 220 C ASN A 17 1.460 9.015 -0.367 1.00 0.00 C ATOM 221 O ASN A 17 2.377 9.695 -0.826 1.00 0.00 O ATOM 222 CB ASN A 17 -0.878 9.120 -1.253 1.00 0.00 C ATOM 223 CG ASN A 17 -0.723 10.552 -1.726 1.00 0.00 C ATOM 224 OD1 ASN A 17 -0.452 11.454 -0.932 1.00 0.00 O ATOM 225 ND2 ASN A 17 -0.899 10.771 -3.024 1.00 0.00 N ATOM 0 H ASN A 17 -0.649 6.788 -0.415 1.00 0.00 H new ATOM 0 HA ASN A 17 0.828 8.364 -2.306 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.609 8.610 -1.881 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.273 9.116 -0.237 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.811 11.716 -3.398 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.122 9.994 -3.647 1.00 0.00 H new ATOM 232 N VAL A 18 1.288 8.812 0.938 1.00 0.00 N ATOM 233 CA VAL A 18 2.194 9.385 1.923 1.00 0.00 C ATOM 234 C VAL A 18 3.528 8.652 1.897 1.00 0.00 C ATOM 235 O VAL A 18 4.573 9.225 2.201 1.00 0.00 O ATOM 236 CB VAL A 18 1.602 9.333 3.351 1.00 0.00 C ATOM 237 CG1 VAL A 18 0.138 9.746 3.338 1.00 0.00 C ATOM 238 CG2 VAL A 18 1.759 7.949 3.966 1.00 0.00 C ATOM 0 H VAL A 18 0.530 8.256 1.334 1.00 0.00 H new ATOM 0 HA VAL A 18 2.342 10.432 1.659 1.00 0.00 H new ATOM 0 HB VAL A 18 2.159 10.039 3.968 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.261 9.703 4.351 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.050 10.763 2.956 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.426 9.068 2.697 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.333 7.946 4.969 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.240 7.216 3.349 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.817 7.693 4.021 1.00 0.00 H new ATOM 248 N GLN A 19 3.478 7.374 1.528 1.00 0.00 N ATOM 249 CA GLN A 19 4.676 6.556 1.457 1.00 0.00 C ATOM 250 C GLN A 19 5.604 7.060 0.360 1.00 0.00 C ATOM 251 O GLN A 19 6.824 6.973 0.479 1.00 0.00 O ATOM 252 CB GLN A 19 4.312 5.096 1.199 1.00 0.00 C ATOM 253 CG GLN A 19 5.441 4.136 1.511 1.00 0.00 C ATOM 254 CD GLN A 19 5.317 2.822 0.763 1.00 0.00 C ATOM 255 OE1 GLN A 19 4.215 2.369 0.458 1.00 0.00 O ATOM 256 NE2 GLN A 19 6.454 2.202 0.463 1.00 0.00 N ATOM 0 H GLN A 19 2.618 6.887 1.274 1.00 0.00 H new ATOM 0 HA GLN A 19 5.193 6.627 2.414 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.443 4.833 1.802 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.023 4.979 0.155 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.392 4.605 1.257 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.459 3.939 2.583 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.347 2.614 0.735 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.434 1.315 -0.040 1.00 0.00 H new ATOM 265 N LYS A 20 5.013 7.586 -0.710 1.00 0.00 N ATOM 266 CA LYS A 20 5.785 8.114 -1.826 1.00 0.00 C ATOM 267 C LYS A 20 6.679 9.251 -1.343 1.00 0.00 C ATOM 268 O LYS A 20 7.787 9.444 -1.845 1.00 0.00 O ATOM 269 CB LYS A 20 4.839 8.584 -2.941 1.00 0.00 C ATOM 270 CG LYS A 20 5.348 9.772 -3.743 1.00 0.00 C ATOM 271 CD LYS A 20 4.865 11.084 -3.146 1.00 0.00 C ATOM 272 CE LYS A 20 5.400 12.280 -3.916 1.00 0.00 C ATOM 273 NZ LYS A 20 6.888 12.335 -3.891 1.00 0.00 N ATOM 0 H LYS A 20 4.002 7.657 -0.826 1.00 0.00 H new ATOM 0 HA LYS A 20 6.423 7.329 -2.233 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.660 7.752 -3.622 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.878 8.846 -2.498 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.438 9.759 -3.766 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.006 9.691 -4.775 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.775 11.106 -3.149 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.182 11.149 -2.105 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.056 12.230 -4.949 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.995 13.198 -3.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.206 13.271 -4.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.225 12.169 -2.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.273 11.603 -4.521 1.00 0.00 H new ATOM 287 N LYS A 21 6.182 9.999 -0.365 1.00 0.00 N ATOM 288 CA LYS A 21 6.925 11.107 0.209 1.00 0.00 C ATOM 289 C LYS A 21 8.085 10.590 1.051 1.00 0.00 C ATOM 290 O LYS A 21 9.074 11.291 1.268 1.00 0.00 O ATOM 291 CB LYS A 21 5.994 11.967 1.064 1.00 0.00 C ATOM 292 CG LYS A 21 5.093 12.885 0.253 1.00 0.00 C ATOM 293 CD LYS A 21 5.898 13.939 -0.492 1.00 0.00 C ATOM 294 CE LYS A 21 4.994 14.898 -1.251 1.00 0.00 C ATOM 295 NZ LYS A 21 5.773 15.935 -1.982 1.00 0.00 N ATOM 0 H LYS A 21 5.260 9.854 0.047 1.00 0.00 H new ATOM 0 HA LYS A 21 7.330 11.716 -0.599 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.374 11.315 1.679 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.594 12.571 1.745 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.517 12.295 -0.459 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.378 13.373 0.915 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.510 14.498 0.216 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.580 13.452 -1.189 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.383 14.338 -1.958 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.311 15.382 -0.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.120 16.568 -2.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.337 16.487 -1.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.407 15.475 -2.666 1.00 0.00 H new ATOM 309 N LEU A 22 7.952 9.352 1.522 1.00 0.00 N ATOM 310 CA LEU A 22 8.977 8.722 2.339 1.00 0.00 C ATOM 311 C LEU A 22 9.990 7.986 1.474 1.00 0.00 C ATOM 312 O LEU A 22 11.146 7.821 1.859 1.00 0.00 O ATOM 313 CB LEU A 22 8.329 7.748 3.321 1.00 0.00 C ATOM 314 CG LEU A 22 7.620 8.403 4.504 1.00 0.00 C ATOM 315 CD1 LEU A 22 6.931 7.348 5.352 1.00 0.00 C ATOM 316 CD2 LEU A 22 8.610 9.201 5.338 1.00 0.00 C ATOM 0 H LEU A 22 7.137 8.765 1.348 1.00 0.00 H new ATOM 0 HA LEU A 22 9.502 9.502 2.891 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.609 7.134 2.779 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.097 7.076 3.704 1.00 0.00 H new ATOM 0 HG LEU A 22 6.862 9.088 4.124 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.429 7.827 6.192 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.197 6.817 4.746 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.672 6.642 5.727 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.090 9.662 6.178 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.388 8.536 5.714 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.063 9.977 4.721 1.00 0.00 H new ATOM 328 N THR A 23 9.539 7.544 0.309 1.00 0.00 N ATOM 329 CA THR A 23 10.390 6.820 -0.628 1.00 0.00 C ATOM 330 C THR A 23 11.660 7.601 -0.944 1.00 0.00 C ATOM 331 O THR A 23 12.753 7.039 -0.944 1.00 0.00 O ATOM 332 CB THR A 23 9.648 6.543 -1.946 1.00 0.00 C ATOM 333 OG1 THR A 23 8.401 5.890 -1.680 1.00 0.00 O ATOM 334 CG2 THR A 23 10.489 5.678 -2.872 1.00 0.00 C ATOM 0 H THR A 23 8.580 7.675 -0.013 1.00 0.00 H new ATOM 0 HA THR A 23 10.655 5.878 -0.148 1.00 0.00 H new ATOM 0 HB THR A 23 9.461 7.498 -2.437 1.00 0.00 H new ATOM 0 HG1 THR A 23 7.908 6.391 -0.997 1.00 0.00 H new ATOM 0 HG21 THR A 23 9.942 5.497 -3.797 1.00 0.00 H new ATOM 0 HG22 THR A 23 11.424 6.190 -3.098 1.00 0.00 H new ATOM 0 HG23 THR A 23 10.704 4.727 -2.385 1.00 0.00 H new ATOM 342 N ARG A 24 11.507 8.893 -1.223 1.00 0.00 N ATOM 343 CA ARG A 24 12.648 9.745 -1.541 1.00 0.00 C ATOM 344 C ARG A 24 13.708 9.635 -0.456 1.00 0.00 C ATOM 345 O ARG A 24 14.906 9.600 -0.737 1.00 0.00 O ATOM 346 CB ARG A 24 12.206 11.201 -1.693 1.00 0.00 C ATOM 347 CG ARG A 24 13.277 12.108 -2.274 1.00 0.00 C ATOM 348 CD ARG A 24 13.586 11.740 -3.712 1.00 0.00 C ATOM 349 NE ARG A 24 14.784 12.413 -4.209 1.00 0.00 N ATOM 350 CZ ARG A 24 15.041 12.603 -5.500 1.00 0.00 C ATOM 351 NH1 ARG A 24 14.183 12.182 -6.421 1.00 0.00 N ATOM 352 NH2 ARG A 24 16.156 13.217 -5.872 1.00 0.00 N ATOM 0 H ARG A 24 10.606 9.371 -1.235 1.00 0.00 H new ATOM 0 HA ARG A 24 13.073 9.409 -2.487 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.324 11.239 -2.333 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.908 11.585 -0.717 1.00 0.00 H new ATOM 0 HG2 ARG A 24 12.945 13.145 -2.225 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.184 12.035 -1.674 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.720 10.661 -3.788 1.00 0.00 H new ATOM 0 HD3 ARG A 24 12.736 12.002 -4.343 1.00 0.00 H new ATOM 0 HE ARG A 24 15.461 12.756 -3.528 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.323 11.711 -6.140 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.383 12.330 -7.410 1.00 0.00 H new ATOM 0 HH21 ARG A 24 16.817 13.544 -5.168 1.00 0.00 H new ATOM 0 HH22 ARG A 24 16.352 13.362 -6.862 1.00 0.00 H new ATOM 366 N ALA A 25 13.247 9.582 0.782 1.00 0.00 N ATOM 367 CA ALA A 25 14.138 9.459 1.930 1.00 0.00 C ATOM 368 C ALA A 25 14.634 8.025 2.049 1.00 0.00 C ATOM 369 O ALA A 25 15.763 7.769 2.466 1.00 0.00 O ATOM 370 CB ALA A 25 13.428 9.886 3.207 1.00 0.00 C ATOM 0 H ALA A 25 12.256 9.622 1.022 1.00 0.00 H new ATOM 0 HA ALA A 25 14.994 10.117 1.782 1.00 0.00 H new ATOM 0 HB1 ALA A 25 14.109 9.787 4.052 1.00 0.00 H new ATOM 0 HB2 ALA A 25 13.110 10.925 3.117 1.00 0.00 H new ATOM 0 HB3 ALA A 25 12.556 9.252 3.368 1.00 0.00 H new ATOM 376 N GLN A 26 13.764 7.098 1.672 1.00 0.00 N ATOM 377 CA GLN A 26 14.062 5.677 1.718 1.00 0.00 C ATOM 378 C GLN A 26 15.139 5.313 0.698 1.00 0.00 C ATOM 379 O GLN A 26 15.905 4.371 0.898 1.00 0.00 O ATOM 380 CB GLN A 26 12.775 4.887 1.454 1.00 0.00 C ATOM 381 CG GLN A 26 13.005 3.457 1.002 1.00 0.00 C ATOM 382 CD GLN A 26 11.715 2.742 0.647 1.00 0.00 C ATOM 383 OE1 GLN A 26 11.274 2.772 -0.502 1.00 0.00 O ATOM 384 NE2 GLN A 26 11.103 2.099 1.634 1.00 0.00 N ATOM 0 H GLN A 26 12.829 7.313 1.325 1.00 0.00 H new ATOM 0 HA GLN A 26 14.447 5.423 2.706 1.00 0.00 H new ATOM 0 HB2 GLN A 26 12.175 4.877 2.364 1.00 0.00 H new ATOM 0 HB3 GLN A 26 12.192 5.407 0.694 1.00 0.00 H new ATOM 0 HG2 GLN A 26 13.667 3.456 0.136 1.00 0.00 H new ATOM 0 HG3 GLN A 26 13.515 2.907 1.793 1.00 0.00 H new ATOM 0 HE21 GLN A 26 11.506 2.101 2.571 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.230 1.603 1.455 1.00 0.00 H new ATOM 393 N GLU A 27 15.193 6.066 -0.395 1.00 0.00 N ATOM 394 CA GLU A 27 16.165 5.815 -1.453 1.00 0.00 C ATOM 395 C GLU A 27 17.582 6.122 -0.987 1.00 0.00 C ATOM 396 O GLU A 27 18.516 5.377 -1.277 1.00 0.00 O ATOM 397 CB GLU A 27 15.829 6.652 -2.687 1.00 0.00 C ATOM 398 CG GLU A 27 15.659 5.828 -3.951 1.00 0.00 C ATOM 399 CD GLU A 27 16.935 5.122 -4.364 1.00 0.00 C ATOM 400 OE1 GLU A 27 17.154 3.979 -3.910 1.00 0.00 O ATOM 401 OE2 GLU A 27 17.717 5.713 -5.139 1.00 0.00 O ATOM 0 H GLU A 27 14.574 6.857 -0.572 1.00 0.00 H new ATOM 0 HA GLU A 27 16.114 4.757 -1.710 1.00 0.00 H new ATOM 0 HB2 GLU A 27 14.911 7.208 -2.500 1.00 0.00 H new ATOM 0 HB3 GLU A 27 16.620 7.386 -2.845 1.00 0.00 H new ATOM 0 HG2 GLU A 27 14.873 5.089 -3.795 1.00 0.00 H new ATOM 0 HG3 GLU A 27 15.329 6.477 -4.762 1.00 0.00 H new ATOM 408 N LYS A 28 17.731 7.221 -0.260 1.00 0.00 N ATOM 409 CA LYS A 28 19.024 7.641 0.245 1.00 0.00 C ATOM 410 C LYS A 28 19.643 6.580 1.149 1.00 0.00 C ATOM 411 O LYS A 28 20.797 6.190 0.967 1.00 0.00 O ATOM 412 CB LYS A 28 18.856 8.947 1.014 1.00 0.00 C ATOM 413 CG LYS A 28 18.662 10.166 0.125 1.00 0.00 C ATOM 414 CD LYS A 28 19.877 10.420 -0.753 1.00 0.00 C ATOM 415 CE LYS A 28 19.683 11.644 -1.632 1.00 0.00 C ATOM 416 NZ LYS A 28 20.839 11.862 -2.545 1.00 0.00 N ATOM 0 H LYS A 28 16.962 7.841 -0.007 1.00 0.00 H new ATOM 0 HA LYS A 28 19.697 7.786 -0.600 1.00 0.00 H new ATOM 0 HB2 LYS A 28 17.999 8.856 1.681 1.00 0.00 H new ATOM 0 HB3 LYS A 28 19.734 9.103 1.641 1.00 0.00 H new ATOM 0 HG2 LYS A 28 17.783 10.022 -0.503 1.00 0.00 H new ATOM 0 HG3 LYS A 28 18.471 11.042 0.745 1.00 0.00 H new ATOM 0 HD2 LYS A 28 20.758 10.557 -0.126 1.00 0.00 H new ATOM 0 HD3 LYS A 28 20.064 9.547 -1.379 1.00 0.00 H new ATOM 0 HE2 LYS A 28 18.773 11.528 -2.220 1.00 0.00 H new ATOM 0 HE3 LYS A 28 19.546 12.524 -1.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 20.667 12.706 -3.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 21.704 11.999 -1.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 20.955 11.033 -3.163 1.00 0.00 H new ATOM 430 N VAL A 29 18.867 6.119 2.124 1.00 0.00 N ATOM 431 CA VAL A 29 19.334 5.114 3.068 1.00 0.00 C ATOM 432 C VAL A 29 19.563 3.759 2.403 1.00 0.00 C ATOM 433 O VAL A 29 20.552 3.085 2.681 1.00 0.00 O ATOM 434 CB VAL A 29 18.338 4.946 4.229 1.00 0.00 C ATOM 435 CG1 VAL A 29 18.259 6.224 5.049 1.00 0.00 C ATOM 436 CG2 VAL A 29 16.960 4.552 3.714 1.00 0.00 C ATOM 0 H VAL A 29 17.908 6.428 2.280 1.00 0.00 H new ATOM 0 HA VAL A 29 20.289 5.472 3.453 1.00 0.00 H new ATOM 0 HB VAL A 29 18.698 4.143 4.872 1.00 0.00 H new ATOM 0 HG11 VAL A 29 17.550 6.089 5.866 1.00 0.00 H new ATOM 0 HG12 VAL A 29 19.243 6.456 5.457 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.927 7.045 4.413 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.276 4.440 4.555 1.00 0.00 H new ATOM 0 HG22 VAL A 29 16.587 5.326 3.043 1.00 0.00 H new ATOM 0 HG23 VAL A 29 17.030 3.607 3.174 1.00 0.00 H new ATOM 446 N LEU A 30 18.642 3.365 1.533 1.00 0.00 N ATOM 447 CA LEU A 30 18.744 2.088 0.832 1.00 0.00 C ATOM 448 C LEU A 30 20.070 1.949 0.089 1.00 0.00 C ATOM 449 O LEU A 30 20.572 0.840 -0.097 1.00 0.00 O ATOM 450 CB LEU A 30 17.583 1.924 -0.141 1.00 0.00 C ATOM 451 CG LEU A 30 16.537 0.897 0.289 1.00 0.00 C ATOM 452 CD1 LEU A 30 15.842 1.334 1.570 1.00 0.00 C ATOM 453 CD2 LEU A 30 15.527 0.685 -0.818 1.00 0.00 C ATOM 0 H LEU A 30 17.814 3.911 1.294 1.00 0.00 H new ATOM 0 HA LEU A 30 18.701 1.300 1.584 1.00 0.00 H new ATOM 0 HB2 LEU A 30 17.094 2.890 -0.270 1.00 0.00 H new ATOM 0 HB3 LEU A 30 17.979 1.635 -1.114 1.00 0.00 H new ATOM 0 HG LEU A 30 17.044 -0.048 0.486 1.00 0.00 H new ATOM 0 HD11 LEU A 30 15.102 0.586 1.856 1.00 0.00 H new ATOM 0 HD12 LEU A 30 16.579 1.438 2.366 1.00 0.00 H new ATOM 0 HD13 LEU A 30 15.347 2.291 1.407 1.00 0.00 H new ATOM 0 HD21 LEU A 30 14.787 -0.049 -0.500 1.00 0.00 H new ATOM 0 HD22 LEU A 30 15.029 1.629 -1.042 1.00 0.00 H new ATOM 0 HD23 LEU A 30 16.036 0.323 -1.711 1.00 0.00 H new ATOM 465 N GLN A 31 20.636 3.074 -0.335 1.00 0.00 N ATOM 466 CA GLN A 31 21.901 3.066 -1.064 1.00 0.00 C ATOM 467 C GLN A 31 23.065 2.680 -0.162 1.00 0.00 C ATOM 468 O GLN A 31 24.062 2.123 -0.621 1.00 0.00 O ATOM 469 CB GLN A 31 22.155 4.436 -1.689 1.00 0.00 C ATOM 470 CG GLN A 31 21.147 4.805 -2.764 1.00 0.00 C ATOM 471 CD GLN A 31 21.363 4.039 -4.056 1.00 0.00 C ATOM 472 OE1 GLN A 31 22.100 4.481 -4.938 1.00 0.00 O ATOM 473 NE2 GLN A 31 20.719 2.885 -4.174 1.00 0.00 N ATOM 0 H GLN A 31 20.240 4.002 -0.187 1.00 0.00 H new ATOM 0 HA GLN A 31 21.826 2.317 -1.852 1.00 0.00 H new ATOM 0 HB2 GLN A 31 22.134 5.194 -0.906 1.00 0.00 H new ATOM 0 HB3 GLN A 31 23.156 4.451 -2.120 1.00 0.00 H new ATOM 0 HG2 GLN A 31 20.140 4.610 -2.395 1.00 0.00 H new ATOM 0 HG3 GLN A 31 21.211 5.874 -2.965 1.00 0.00 H new ATOM 0 HE21 GLN A 31 20.118 2.557 -3.418 1.00 0.00 H new ATOM 0 HE22 GLN A 31 20.825 2.326 -5.021 1.00 0.00 H new ATOM 482 N LYS A 32 22.930 2.979 1.119 1.00 0.00 N ATOM 483 CA LYS A 32 23.971 2.669 2.091 1.00 0.00 C ATOM 484 C LYS A 32 23.566 1.500 2.984 1.00 0.00 C ATOM 485 O LYS A 32 24.370 1.002 3.773 1.00 0.00 O ATOM 486 CB LYS A 32 24.282 3.903 2.941 1.00 0.00 C ATOM 487 CG LYS A 32 23.057 4.554 3.569 1.00 0.00 C ATOM 488 CD LYS A 32 22.661 3.891 4.882 1.00 0.00 C ATOM 489 CE LYS A 32 23.565 4.321 6.029 1.00 0.00 C ATOM 490 NZ LYS A 32 24.922 3.717 5.935 1.00 0.00 N ATOM 0 H LYS A 32 22.108 3.437 1.513 1.00 0.00 H new ATOM 0 HA LYS A 32 24.867 2.377 1.544 1.00 0.00 H new ATOM 0 HB2 LYS A 32 24.975 3.619 3.733 1.00 0.00 H new ATOM 0 HB3 LYS A 32 24.792 4.639 2.320 1.00 0.00 H new ATOM 0 HG2 LYS A 32 23.259 5.611 3.744 1.00 0.00 H new ATOM 0 HG3 LYS A 32 22.222 4.501 2.871 1.00 0.00 H new ATOM 0 HD2 LYS A 32 21.628 4.144 5.119 1.00 0.00 H new ATOM 0 HD3 LYS A 32 22.706 2.808 4.770 1.00 0.00 H new ATOM 0 HE2 LYS A 32 23.653 5.407 6.032 1.00 0.00 H new ATOM 0 HE3 LYS A 32 23.107 4.035 6.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 25.314 3.593 6.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 24.858 2.792 5.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 25.544 4.344 5.385 1.00 0.00 H new ATOM 504 N LEU A 33 22.318 1.065 2.854 1.00 0.00 N ATOM 505 CA LEU A 33 21.809 -0.043 3.649 1.00 0.00 C ATOM 506 C LEU A 33 22.021 -1.367 2.926 1.00 0.00 C ATOM 507 O LEU A 33 22.269 -2.398 3.552 1.00 0.00 O ATOM 508 CB LEU A 33 20.320 0.158 3.942 1.00 0.00 C ATOM 509 CG LEU A 33 19.902 -0.072 5.397 1.00 0.00 C ATOM 510 CD1 LEU A 33 20.270 -1.479 5.841 1.00 0.00 C ATOM 511 CD2 LEU A 33 20.544 0.965 6.308 1.00 0.00 C ATOM 0 H LEU A 33 21.640 1.464 2.204 1.00 0.00 H new ATOM 0 HA LEU A 33 22.358 -0.070 4.590 1.00 0.00 H new ATOM 0 HB2 LEU A 33 20.045 1.174 3.659 1.00 0.00 H new ATOM 0 HB3 LEU A 33 19.747 -0.517 3.306 1.00 0.00 H new ATOM 0 HG LEU A 33 18.820 0.036 5.466 1.00 0.00 H new ATOM 0 HD11 LEU A 33 19.966 -1.625 6.877 1.00 0.00 H new ATOM 0 HD12 LEU A 33 19.761 -2.205 5.208 1.00 0.00 H new ATOM 0 HD13 LEU A 33 21.348 -1.617 5.757 1.00 0.00 H new ATOM 0 HD21 LEU A 33 20.235 0.786 7.338 1.00 0.00 H new ATOM 0 HD22 LEU A 33 21.629 0.890 6.236 1.00 0.00 H new ATOM 0 HD23 LEU A 33 20.228 1.963 6.003 1.00 0.00 H new ATOM 523 N TYR A 34 21.922 -1.329 1.602 1.00 0.00 N ATOM 524 CA TYR A 34 22.100 -2.521 0.784 1.00 0.00 C ATOM 525 C TYR A 34 23.307 -2.375 -0.138 1.00 0.00 C ATOM 526 O TYR A 34 23.139 -1.831 -1.251 1.00 0.00 O ATOM 527 CB TYR A 34 20.841 -2.788 -0.042 1.00 0.00 C ATOM 528 CG TYR A 34 19.633 -3.143 0.793 1.00 0.00 C ATOM 529 CD1 TYR A 34 18.774 -2.156 1.260 1.00 0.00 C ATOM 530 CD2 TYR A 34 19.350 -4.465 1.113 1.00 0.00 C ATOM 531 CE1 TYR A 34 17.668 -2.478 2.024 1.00 0.00 C ATOM 532 CE2 TYR A 34 18.246 -4.794 1.876 1.00 0.00 C ATOM 533 CZ TYR A 34 17.408 -3.797 2.329 1.00 0.00 C ATOM 534 OH TYR A 34 16.308 -4.120 3.088 1.00 0.00 O ATOM 535 OXT TYR A 34 24.409 -2.805 0.259 1.00 0.00 O ATOM 0 H TYR A 34 21.719 -0.482 1.071 1.00 0.00 H new ATOM 0 HA TYR A 34 22.276 -3.366 1.450 1.00 0.00 H new ATOM 0 HB2 TYR A 34 20.613 -1.904 -0.638 1.00 0.00 H new ATOM 0 HB3 TYR A 34 21.041 -3.600 -0.741 1.00 0.00 H new ATOM 0 HD1 TYR A 34 18.973 -1.121 1.022 1.00 0.00 H new ATOM 0 HD2 TYR A 34 20.004 -5.249 0.759 1.00 0.00 H new ATOM 0 HE1 TYR A 34 17.010 -1.699 2.381 1.00 0.00 H new ATOM 0 HE2 TYR A 34 18.040 -5.827 2.116 1.00 0.00 H new ATOM 0 HH TYR A 34 16.269 -5.092 3.211 1.00 0.00 H new