USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 175 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -173:sc= 0.0352 (180deg=0.0326) USER MOD Single : A 5 MET CE :methyl -114:sc= -0.0128 (180deg=-0.283) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -1.07 X(o=-1.1,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 22.347 -16.917 6.020 1.00 0.00 N ATOM 2 CA MET A 1 21.584 -16.146 7.046 1.00 0.00 C ATOM 3 C MET A 1 20.960 -14.904 6.398 1.00 0.00 C ATOM 4 O MET A 1 21.650 -14.076 5.829 1.00 0.00 O ATOM 5 CB MET A 1 22.528 -15.716 8.175 1.00 0.00 C ATOM 6 CG MET A 1 22.636 -16.838 9.212 1.00 0.00 C ATOM 7 SD MET A 1 24.253 -17.640 9.068 1.00 0.00 S ATOM 8 CE MET A 1 25.158 -16.535 10.180 1.00 0.00 C ATOM 0 H1 MET A 1 22.669 -17.817 6.430 1.00 0.00 H new ATOM 0 H2 MET A 1 21.733 -17.109 5.203 1.00 0.00 H new ATOM 0 H3 MET A 1 23.171 -16.363 5.711 1.00 0.00 H new ATOM 0 HA MET A 1 20.794 -16.776 7.456 1.00 0.00 H new ATOM 0 HB2 MET A 1 23.513 -15.485 7.770 1.00 0.00 H new ATOM 0 HB3 MET A 1 22.156 -14.806 8.646 1.00 0.00 H new ATOM 0 HG2 MET A 1 22.507 -16.433 10.216 1.00 0.00 H new ATOM 0 HG3 MET A 1 21.841 -17.568 9.058 1.00 0.00 H new ATOM 0 HE1 MET A 1 26.199 -16.852 10.240 1.00 0.00 H new ATOM 0 HE2 MET A 1 25.111 -15.515 9.798 1.00 0.00 H new ATOM 0 HE3 MET A 1 24.710 -16.571 11.173 1.00 0.00 H new ATOM 20 N GLU A 2 19.656 -14.772 6.480 1.00 0.00 N ATOM 21 CA GLU A 2 18.969 -13.589 5.872 1.00 0.00 C ATOM 22 C GLU A 2 17.622 -13.355 6.569 1.00 0.00 C ATOM 23 O GLU A 2 16.912 -14.288 6.903 1.00 0.00 O ATOM 24 CB GLU A 2 18.741 -13.834 4.374 1.00 0.00 C ATOM 25 CG GLU A 2 18.058 -15.192 4.156 1.00 0.00 C ATOM 26 CD GLU A 2 19.053 -16.180 3.538 1.00 0.00 C ATOM 27 OE1 GLU A 2 19.217 -16.150 2.329 1.00 0.00 O ATOM 28 OE2 GLU A 2 19.632 -16.953 4.285 1.00 0.00 O ATOM 0 H GLU A 2 19.037 -15.436 6.944 1.00 0.00 H new ATOM 0 HA GLU A 2 19.597 -12.707 6.000 1.00 0.00 H new ATOM 0 HB2 GLU A 2 18.124 -13.038 3.958 1.00 0.00 H new ATOM 0 HB3 GLU A 2 19.694 -13.809 3.845 1.00 0.00 H new ATOM 0 HG2 GLU A 2 17.688 -15.580 5.105 1.00 0.00 H new ATOM 0 HG3 GLU A 2 17.194 -15.074 3.502 1.00 0.00 H new ATOM 35 N VAL A 3 17.269 -12.109 6.788 1.00 0.00 N ATOM 36 CA VAL A 3 15.969 -11.791 7.462 1.00 0.00 C ATOM 37 C VAL A 3 15.259 -10.658 6.709 1.00 0.00 C ATOM 38 O VAL A 3 15.885 -9.721 6.241 1.00 0.00 O ATOM 39 CB VAL A 3 16.223 -11.363 8.917 1.00 0.00 C ATOM 40 CG1 VAL A 3 16.658 -12.578 9.739 1.00 0.00 C ATOM 41 CG2 VAL A 3 17.324 -10.296 8.966 1.00 0.00 C ATOM 0 H VAL A 3 17.828 -11.296 6.528 1.00 0.00 H new ATOM 0 HA VAL A 3 15.339 -12.680 7.456 1.00 0.00 H new ATOM 0 HB VAL A 3 15.304 -10.949 9.331 1.00 0.00 H new ATOM 0 HG11 VAL A 3 16.838 -12.274 10.770 1.00 0.00 H new ATOM 0 HG12 VAL A 3 15.873 -13.334 9.715 1.00 0.00 H new ATOM 0 HG13 VAL A 3 17.574 -12.993 9.318 1.00 0.00 H new ATOM 0 HG21 VAL A 3 17.497 -9.999 10.000 1.00 0.00 H new ATOM 0 HG22 VAL A 3 18.244 -10.703 8.547 1.00 0.00 H new ATOM 0 HG23 VAL A 3 17.014 -9.427 8.386 1.00 0.00 H new ATOM 51 N ALA A 4 13.953 -10.741 6.593 1.00 0.00 N ATOM 52 CA ALA A 4 13.186 -9.677 5.874 1.00 0.00 C ATOM 53 C ALA A 4 12.842 -8.544 6.846 1.00 0.00 C ATOM 54 O ALA A 4 12.201 -8.760 7.861 1.00 0.00 O ATOM 55 CB ALA A 4 11.894 -10.272 5.306 1.00 0.00 C ATOM 0 H ALA A 4 13.386 -11.502 6.967 1.00 0.00 H new ATOM 0 HA ALA A 4 13.794 -9.283 5.059 1.00 0.00 H new ATOM 0 HB1 ALA A 4 11.336 -9.496 4.782 1.00 0.00 H new ATOM 0 HB2 ALA A 4 12.138 -11.075 4.611 1.00 0.00 H new ATOM 0 HB3 ALA A 4 11.287 -10.669 6.120 1.00 0.00 H new ATOM 61 N MET A 5 13.264 -7.339 6.540 1.00 0.00 N ATOM 62 CA MET A 5 12.965 -6.181 7.437 1.00 0.00 C ATOM 63 C MET A 5 11.585 -5.611 7.077 1.00 0.00 C ATOM 64 O MET A 5 11.467 -4.651 6.334 1.00 0.00 O ATOM 65 CB MET A 5 14.046 -5.104 7.264 1.00 0.00 C ATOM 66 CG MET A 5 14.344 -4.451 8.616 1.00 0.00 C ATOM 67 SD MET A 5 12.983 -3.345 9.068 1.00 0.00 S ATOM 68 CE MET A 5 13.472 -1.943 8.032 1.00 0.00 C ATOM 0 H MET A 5 13.804 -7.109 5.705 1.00 0.00 H new ATOM 0 HA MET A 5 12.959 -6.508 8.477 1.00 0.00 H new ATOM 0 HB2 MET A 5 14.954 -5.548 6.856 1.00 0.00 H new ATOM 0 HB3 MET A 5 13.712 -4.350 6.551 1.00 0.00 H new ATOM 0 HG2 MET A 5 14.473 -5.217 9.381 1.00 0.00 H new ATOM 0 HG3 MET A 5 15.278 -3.892 8.564 1.00 0.00 H new ATOM 0 HE1 MET A 5 13.753 -1.102 8.666 1.00 0.00 H new ATOM 0 HE2 MET A 5 14.321 -2.228 7.411 1.00 0.00 H new ATOM 0 HE3 MET A 5 12.637 -1.653 7.394 1.00 0.00 H new ATOM 78 N VAL A 6 10.539 -6.209 7.598 1.00 0.00 N ATOM 79 CA VAL A 6 9.155 -5.727 7.296 1.00 0.00 C ATOM 80 C VAL A 6 8.379 -5.527 8.604 1.00 0.00 C ATOM 81 O VAL A 6 8.499 -6.306 9.535 1.00 0.00 O ATOM 82 CB VAL A 6 8.427 -6.752 6.414 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.206 -6.953 5.111 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.318 -8.094 7.150 1.00 0.00 C ATOM 0 H VAL A 6 10.586 -7.014 8.222 1.00 0.00 H new ATOM 0 HA VAL A 6 9.216 -4.777 6.765 1.00 0.00 H new ATOM 0 HB VAL A 6 7.427 -6.381 6.191 1.00 0.00 H new ATOM 0 HG11 VAL A 6 8.688 -7.681 4.486 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.277 -6.004 4.580 1.00 0.00 H new ATOM 0 HG13 VAL A 6 10.208 -7.318 5.338 1.00 0.00 H new ATOM 0 HG21 VAL A 6 7.800 -8.815 6.517 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.317 -8.465 7.381 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.759 -7.957 8.076 1.00 0.00 H new ATOM 94 N SER A 7 7.582 -4.488 8.678 1.00 0.00 N ATOM 95 CA SER A 7 6.788 -4.223 9.916 1.00 0.00 C ATOM 96 C SER A 7 5.302 -4.460 9.629 1.00 0.00 C ATOM 97 O SER A 7 4.750 -3.909 8.692 1.00 0.00 O ATOM 98 CB SER A 7 6.996 -2.776 10.365 1.00 0.00 C ATOM 99 OG SER A 7 8.341 -2.601 10.792 1.00 0.00 O ATOM 0 H SER A 7 7.448 -3.809 7.929 1.00 0.00 H new ATOM 0 HA SER A 7 7.120 -4.896 10.707 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.772 -2.094 9.545 1.00 0.00 H new ATOM 0 HB3 SER A 7 6.311 -2.534 11.177 1.00 0.00 H new ATOM 0 HG SER A 7 8.475 -1.673 11.078 1.00 0.00 H new ATOM 105 N ALA A 8 4.660 -5.281 10.431 1.00 0.00 N ATOM 106 CA ALA A 8 3.206 -5.584 10.230 1.00 0.00 C ATOM 107 C ALA A 8 2.955 -5.997 8.771 1.00 0.00 C ATOM 108 O ALA A 8 1.956 -5.634 8.172 1.00 0.00 O ATOM 109 CB ALA A 8 2.378 -4.343 10.571 1.00 0.00 C ATOM 0 H ALA A 8 5.088 -5.758 11.224 1.00 0.00 H new ATOM 0 HA ALA A 8 2.913 -6.405 10.884 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.320 -4.560 10.426 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.552 -4.064 11.610 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.672 -3.519 9.920 1.00 0.00 H new ATOM 212 N MET A 17 -1.847 -7.762 -0.793 1.00 0.00 N ATOM 213 CA MET A 17 -2.200 -6.611 -1.675 1.00 0.00 C ATOM 214 C MET A 17 -1.569 -6.802 -3.063 1.00 0.00 C ATOM 215 O MET A 17 -0.588 -7.511 -3.209 1.00 0.00 O ATOM 216 CB MET A 17 -1.669 -5.315 -1.048 1.00 0.00 C ATOM 217 CG MET A 17 -2.728 -4.725 -0.113 1.00 0.00 C ATOM 218 SD MET A 17 -1.944 -4.205 1.434 1.00 0.00 S ATOM 219 CE MET A 17 -1.854 -5.839 2.208 1.00 0.00 C ATOM 0 HA MET A 17 -3.284 -6.555 -1.780 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.752 -5.516 -0.494 1.00 0.00 H new ATOM 0 HB3 MET A 17 -1.419 -4.597 -1.829 1.00 0.00 H new ATOM 0 HG2 MET A 17 -3.216 -3.875 -0.589 1.00 0.00 H new ATOM 0 HG3 MET A 17 -3.502 -5.465 0.090 1.00 0.00 H new ATOM 0 HE1 MET A 17 -1.394 -5.751 3.192 1.00 0.00 H new ATOM 0 HE2 MET A 17 -2.859 -6.248 2.313 1.00 0.00 H new ATOM 0 HE3 MET A 17 -1.255 -6.504 1.586 1.00 0.00 H new ATOM 229 N PRO A 18 -2.161 -6.148 -4.037 1.00 0.00 N ATOM 230 CA PRO A 18 -1.644 -6.246 -5.425 1.00 0.00 C ATOM 231 C PRO A 18 -0.177 -5.813 -5.495 1.00 0.00 C ATOM 232 O PRO A 18 0.263 -4.920 -4.792 1.00 0.00 O ATOM 233 CB PRO A 18 -2.543 -5.307 -6.234 1.00 0.00 C ATOM 234 CG PRO A 18 -3.147 -4.311 -5.229 1.00 0.00 C ATOM 235 CD PRO A 18 -3.017 -4.955 -3.838 1.00 0.00 C ATOM 0 HA PRO A 18 -1.668 -7.266 -5.808 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.970 -4.786 -7.001 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.327 -5.865 -6.746 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.620 -3.357 -5.265 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.191 -4.108 -5.465 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.568 -4.263 -3.125 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.993 -5.233 -3.441 1.00 0.00 H new ATOM 243 N TYR A 19 0.575 -6.466 -6.341 1.00 0.00 N ATOM 244 CA TYR A 19 2.024 -6.152 -6.496 1.00 0.00 C ATOM 245 C TYR A 19 2.211 -4.693 -6.938 1.00 0.00 C ATOM 246 O TYR A 19 1.538 -4.212 -7.832 1.00 0.00 O ATOM 247 CB TYR A 19 2.609 -7.094 -7.547 1.00 0.00 C ATOM 248 CG TYR A 19 4.112 -6.939 -7.600 1.00 0.00 C ATOM 249 CD1 TYR A 19 4.916 -7.575 -6.648 1.00 0.00 C ATOM 250 CD2 TYR A 19 4.700 -6.156 -8.602 1.00 0.00 C ATOM 251 CE1 TYR A 19 6.308 -7.430 -6.696 1.00 0.00 C ATOM 252 CE2 TYR A 19 6.091 -6.011 -8.651 1.00 0.00 C ATOM 253 CZ TYR A 19 6.896 -6.647 -7.699 1.00 0.00 C ATOM 254 OH TYR A 19 8.267 -6.504 -7.746 1.00 0.00 O ATOM 0 H TYR A 19 0.238 -7.218 -6.942 1.00 0.00 H new ATOM 0 HA TYR A 19 2.535 -6.286 -5.543 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.350 -8.125 -7.308 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.178 -6.875 -8.524 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.463 -8.178 -5.875 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.080 -5.664 -9.337 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.928 -7.921 -5.961 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.544 -5.408 -9.424 1.00 0.00 H new ATOM 0 HH TYR A 19 8.510 -5.931 -8.503 1.00 0.00 H new ATOM 264 N GLY A 20 3.127 -3.992 -6.308 1.00 0.00 N ATOM 265 CA GLY A 20 3.380 -2.561 -6.666 1.00 0.00 C ATOM 266 C GLY A 20 2.175 -1.707 -6.267 1.00 0.00 C ATOM 267 O GLY A 20 1.757 -0.831 -7.002 1.00 0.00 O ATOM 0 H GLY A 20 3.713 -4.355 -5.556 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.276 -2.202 -6.159 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.563 -2.471 -7.737 1.00 0.00 H new ATOM 271 N TYR A 21 1.621 -1.956 -5.106 1.00 0.00 N ATOM 272 CA TYR A 21 0.445 -1.167 -4.639 1.00 0.00 C ATOM 273 C TYR A 21 0.701 -0.670 -3.230 1.00 0.00 C ATOM 274 O TYR A 21 0.698 0.518 -2.968 1.00 0.00 O ATOM 275 CB TYR A 21 -0.809 -2.045 -4.650 1.00 0.00 C ATOM 276 CG TYR A 21 -1.899 -1.368 -3.856 1.00 0.00 C ATOM 277 CD1 TYR A 21 -2.589 -0.280 -4.398 1.00 0.00 C ATOM 278 CD2 TYR A 21 -2.202 -1.819 -2.567 1.00 0.00 C ATOM 279 CE1 TYR A 21 -3.586 0.354 -3.654 1.00 0.00 C ATOM 280 CE2 TYR A 21 -3.196 -1.185 -1.820 1.00 0.00 C ATOM 281 CZ TYR A 21 -3.890 -0.096 -2.362 1.00 0.00 C ATOM 282 OH TYR A 21 -4.873 0.533 -1.625 1.00 0.00 O ATOM 0 H TYR A 21 1.937 -2.678 -4.459 1.00 0.00 H new ATOM 0 HA TYR A 21 0.293 -0.318 -5.306 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -1.140 -2.213 -5.675 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.586 -3.023 -4.223 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.351 0.070 -5.392 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.666 -2.659 -2.149 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.123 1.191 -4.074 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.430 -1.534 -0.825 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.958 0.095 -0.752 1.00 0.00 H new ATOM 292 N ALA A 22 0.928 -1.579 -2.332 1.00 0.00 N ATOM 293 CA ALA A 22 1.205 -1.198 -0.925 1.00 0.00 C ATOM 294 C ALA A 22 2.452 -0.303 -0.875 1.00 0.00 C ATOM 295 O ALA A 22 2.661 0.423 0.081 1.00 0.00 O ATOM 296 CB ALA A 22 1.427 -2.466 -0.115 1.00 0.00 C ATOM 0 H ALA A 22 0.934 -2.583 -2.514 1.00 0.00 H new ATOM 0 HA ALA A 22 0.364 -0.644 -0.507 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.632 -2.204 0.923 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.534 -3.089 -0.162 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.275 -3.016 -0.525 1.00 0.00 H new ATOM 302 N ALA A 23 3.260 -0.323 -1.918 1.00 0.00 N ATOM 303 CA ALA A 23 4.469 0.552 -1.958 1.00 0.00 C ATOM 304 C ALA A 23 4.017 1.989 -2.231 1.00 0.00 C ATOM 305 O ALA A 23 4.606 2.939 -1.750 1.00 0.00 O ATOM 306 CB ALA A 23 5.410 0.085 -3.073 1.00 0.00 C ATOM 0 H ALA A 23 3.127 -0.911 -2.741 1.00 0.00 H new ATOM 0 HA ALA A 23 5.000 0.500 -1.007 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.291 0.727 -3.098 1.00 0.00 H new ATOM 0 HB2 ALA A 23 5.716 -0.944 -2.884 1.00 0.00 H new ATOM 0 HB3 ALA A 23 4.894 0.140 -4.031 1.00 0.00 H new ATOM 312 N GLN A 24 2.954 2.138 -2.989 1.00 0.00 N ATOM 313 CA GLN A 24 2.408 3.495 -3.301 1.00 0.00 C ATOM 314 C GLN A 24 1.982 4.183 -1.994 1.00 0.00 C ATOM 315 O GLN A 24 2.118 5.380 -1.843 1.00 0.00 O ATOM 316 CB GLN A 24 1.209 3.344 -4.267 1.00 0.00 C ATOM 317 CG GLN A 24 -0.138 3.467 -3.532 1.00 0.00 C ATOM 318 CD GLN A 24 -0.569 4.938 -3.470 1.00 0.00 C ATOM 319 OE1 GLN A 24 -0.590 5.622 -4.475 1.00 0.00 O ATOM 320 NE2 GLN A 24 -0.924 5.455 -2.324 1.00 0.00 N ATOM 0 H GLN A 24 2.437 1.365 -3.409 1.00 0.00 H new ATOM 0 HA GLN A 24 3.168 4.111 -3.781 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.270 4.106 -5.044 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.264 2.376 -4.765 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.898 2.878 -4.046 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.050 3.062 -2.524 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.907 4.883 -1.479 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -1.218 6.430 -2.274 1.00 0.00 H new ATOM 329 N ALA A 25 1.473 3.419 -1.054 1.00 0.00 N ATOM 330 CA ALA A 25 1.032 3.994 0.256 1.00 0.00 C ATOM 331 C ALA A 25 2.245 4.504 1.043 1.00 0.00 C ATOM 332 O ALA A 25 2.163 5.501 1.738 1.00 0.00 O ATOM 333 CB ALA A 25 0.320 2.910 1.068 1.00 0.00 C ATOM 0 H ALA A 25 1.344 2.411 -1.141 1.00 0.00 H new ATOM 0 HA ALA A 25 0.353 4.826 0.071 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.003 3.324 2.023 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.549 2.553 0.515 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.004 2.080 1.245 1.00 0.00 H new ATOM 339 N ARG A 26 3.370 3.835 0.929 1.00 0.00 N ATOM 340 CA ARG A 26 4.596 4.283 1.659 1.00 0.00 C ATOM 341 C ARG A 26 5.222 5.457 0.902 1.00 0.00 C ATOM 342 O ARG A 26 5.795 6.352 1.494 1.00 0.00 O ATOM 343 CB ARG A 26 5.600 3.129 1.738 1.00 0.00 C ATOM 344 CG ARG A 26 5.327 2.293 2.992 1.00 0.00 C ATOM 345 CD ARG A 26 4.572 1.018 2.605 1.00 0.00 C ATOM 346 NE ARG A 26 5.545 -0.094 2.397 1.00 0.00 N ATOM 347 CZ ARG A 26 5.367 -0.947 1.422 1.00 0.00 C ATOM 348 NH1 ARG A 26 4.377 -1.802 1.473 1.00 0.00 N ATOM 349 NH2 ARG A 26 6.182 -0.948 0.400 1.00 0.00 N ATOM 0 H ARG A 26 3.490 2.997 0.360 1.00 0.00 H new ATOM 0 HA ARG A 26 4.330 4.593 2.670 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.521 2.504 0.848 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.617 3.520 1.764 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.266 2.037 3.482 1.00 0.00 H new ATOM 0 HG3 ARG A 26 4.742 2.872 3.707 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.862 0.752 3.388 1.00 0.00 H new ATOM 0 HD3 ARG A 26 3.996 1.186 1.695 1.00 0.00 H new ATOM 0 HE ARG A 26 6.350 -0.189 3.016 1.00 0.00 H new ATOM 0 HH11 ARG A 26 3.745 -1.803 2.273 1.00 0.00 H new ATOM 0 HH12 ARG A 26 4.238 -2.467 0.712 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.955 -0.284 0.364 1.00 0.00 H new ATOM 0 HH22 ARG A 26 6.044 -1.613 -0.361 1.00 0.00 H new ATOM 363 N ALA A 27 5.104 5.453 -0.405 1.00 0.00 N ATOM 364 CA ALA A 27 5.674 6.557 -1.229 1.00 0.00 C ATOM 365 C ALA A 27 4.787 7.802 -1.110 1.00 0.00 C ATOM 366 O ALA A 27 5.274 8.916 -1.089 1.00 0.00 O ATOM 367 CB ALA A 27 5.731 6.103 -2.689 1.00 0.00 C ATOM 0 H ALA A 27 4.632 4.723 -0.938 1.00 0.00 H new ATOM 0 HA ALA A 27 6.676 6.801 -0.877 1.00 0.00 H new ATOM 0 HB1 ALA A 27 6.146 6.902 -3.303 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.362 5.218 -2.770 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.725 5.865 -3.036 1.00 0.00 H new ATOM 373 N ARG A 28 3.492 7.620 -1.022 1.00 0.00 N ATOM 374 CA ARG A 28 2.570 8.791 -0.888 1.00 0.00 C ATOM 375 C ARG A 28 2.697 9.369 0.524 1.00 0.00 C ATOM 376 O ARG A 28 2.548 10.560 0.730 1.00 0.00 O ATOM 377 CB ARG A 28 1.124 8.348 -1.139 1.00 0.00 C ATOM 378 CG ARG A 28 0.640 8.907 -2.481 1.00 0.00 C ATOM 379 CD ARG A 28 1.264 8.111 -3.632 1.00 0.00 C ATOM 380 NE ARG A 28 2.621 8.653 -3.942 1.00 0.00 N ATOM 381 CZ ARG A 28 2.745 9.743 -4.653 1.00 0.00 C ATOM 382 NH1 ARG A 28 2.841 9.666 -5.954 1.00 0.00 N ATOM 383 NH2 ARG A 28 2.778 10.909 -4.061 1.00 0.00 N ATOM 0 H ARG A 28 3.033 6.709 -1.037 1.00 0.00 H new ATOM 0 HA ARG A 28 2.838 9.552 -1.621 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.062 7.260 -1.143 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.480 8.701 -0.333 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.447 8.853 -2.537 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.911 9.959 -2.566 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.336 7.058 -3.361 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.628 8.171 -4.515 1.00 0.00 H new ATOM 0 HE ARG A 28 3.452 8.172 -3.598 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.819 8.756 -6.414 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.938 10.516 -6.509 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.707 10.967 -3.045 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.875 11.760 -4.615 1.00 0.00 H new ATOM 397 N GLU A 29 2.993 8.532 1.490 1.00 0.00 N ATOM 398 CA GLU A 29 3.156 9.015 2.893 1.00 0.00 C ATOM 399 C GLU A 29 4.546 9.641 3.042 1.00 0.00 C ATOM 400 O GLU A 29 4.708 10.663 3.681 1.00 0.00 O ATOM 401 CB GLU A 29 3.007 7.837 3.866 1.00 0.00 C ATOM 402 CG GLU A 29 3.152 8.330 5.313 1.00 0.00 C ATOM 403 CD GLU A 29 2.069 9.372 5.624 1.00 0.00 C ATOM 404 OE1 GLU A 29 0.944 8.973 5.879 1.00 0.00 O ATOM 405 OE2 GLU A 29 2.386 10.552 5.603 1.00 0.00 O ATOM 0 H GLU A 29 3.129 7.529 1.363 1.00 0.00 H new ATOM 0 HA GLU A 29 2.392 9.758 3.120 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.035 7.363 3.730 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.763 7.081 3.653 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.068 7.490 6.002 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.140 8.766 5.460 1.00 0.00 H new ATOM 412 N ARG A 30 5.545 9.036 2.441 1.00 0.00 N ATOM 413 CA ARG A 30 6.933 9.587 2.523 1.00 0.00 C ATOM 414 C ARG A 30 7.016 10.898 1.721 1.00 0.00 C ATOM 415 O ARG A 30 7.829 11.757 2.011 1.00 0.00 O ATOM 416 CB ARG A 30 7.929 8.554 1.962 1.00 0.00 C ATOM 417 CG ARG A 30 7.888 8.546 0.431 1.00 0.00 C ATOM 418 CD ARG A 30 9.050 9.379 -0.122 1.00 0.00 C ATOM 419 NE ARG A 30 9.643 8.689 -1.303 1.00 0.00 N ATOM 420 CZ ARG A 30 9.142 8.881 -2.495 1.00 0.00 C ATOM 421 NH1 ARG A 30 9.380 9.999 -3.133 1.00 0.00 N ATOM 422 NH2 ARG A 30 8.405 7.955 -3.050 1.00 0.00 N ATOM 0 H ARG A 30 5.456 8.179 1.895 1.00 0.00 H new ATOM 0 HA ARG A 30 7.185 9.794 3.563 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.937 8.789 2.303 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.687 7.562 2.343 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.953 7.523 0.061 1.00 0.00 H new ATOM 0 HG3 ARG A 30 6.939 8.951 0.081 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.697 10.370 -0.407 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.808 9.520 0.648 1.00 0.00 H new ATOM 0 HE ARG A 30 10.441 8.066 -1.181 1.00 0.00 H new ATOM 0 HH11 ARG A 30 9.956 10.721 -2.700 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.989 10.149 -4.063 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.221 7.083 -2.553 1.00 0.00 H new ATOM 0 HH22 ARG A 30 8.014 8.104 -3.980 1.00 0.00 H new ATOM 436 N GLU A 31 6.177 11.053 0.719 1.00 0.00 N ATOM 437 CA GLU A 31 6.191 12.299 -0.108 1.00 0.00 C ATOM 438 C GLU A 31 5.384 13.395 0.597 1.00 0.00 C ATOM 439 O GLU A 31 5.819 14.530 0.686 1.00 0.00 O ATOM 440 CB GLU A 31 5.572 12.005 -1.479 1.00 0.00 C ATOM 441 CG GLU A 31 6.664 11.528 -2.441 1.00 0.00 C ATOM 442 CD GLU A 31 6.025 10.941 -3.704 1.00 0.00 C ATOM 443 OE1 GLU A 31 5.710 11.709 -4.599 1.00 0.00 O ATOM 444 OE2 GLU A 31 5.865 9.731 -3.758 1.00 0.00 O ATOM 0 H GLU A 31 5.480 10.363 0.440 1.00 0.00 H new ATOM 0 HA GLU A 31 7.219 12.638 -0.238 1.00 0.00 H new ATOM 0 HB2 GLU A 31 4.798 11.244 -1.385 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.092 12.901 -1.873 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.317 12.360 -2.706 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.287 10.777 -1.955 1.00 0.00 H new