USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 167:sc= 0 (180deg=-0.114) 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= 0.494 K(o=0.49,f=-6.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 17.199 6.755 16.055 1.00 0.00 N ATOM 2 CA MET A 1 16.780 5.321 16.099 1.00 0.00 C ATOM 3 C MET A 1 15.254 5.222 15.976 1.00 0.00 C ATOM 4 O MET A 1 14.526 6.041 16.510 1.00 0.00 O ATOM 5 CB MET A 1 17.230 4.696 17.425 1.00 0.00 C ATOM 6 CG MET A 1 17.504 3.203 17.224 1.00 0.00 C ATOM 7 SD MET A 1 18.957 2.993 16.164 1.00 0.00 S ATOM 8 CE MET A 1 20.202 3.006 17.477 1.00 0.00 C ATOM 0 H1 MET A 1 18.234 6.817 16.139 1.00 0.00 H new ATOM 0 H2 MET A 1 16.899 7.177 15.153 1.00 0.00 H new ATOM 0 H3 MET A 1 16.757 7.270 16.843 1.00 0.00 H new ATOM 0 HA MET A 1 17.242 4.786 15.270 1.00 0.00 H new ATOM 0 HB2 MET A 1 18.129 5.195 17.787 1.00 0.00 H new ATOM 0 HB3 MET A 1 16.460 4.836 18.184 1.00 0.00 H new ATOM 0 HG2 MET A 1 17.670 2.720 18.187 1.00 0.00 H new ATOM 0 HG3 MET A 1 16.638 2.721 16.771 1.00 0.00 H new ATOM 0 HE1 MET A 1 21.193 2.888 17.040 1.00 0.00 H new ATOM 0 HE2 MET A 1 20.154 3.953 18.015 1.00 0.00 H new ATOM 0 HE3 MET A 1 20.010 2.186 18.168 1.00 0.00 H new ATOM 20 N GLU A 2 14.770 4.223 15.277 1.00 0.00 N ATOM 21 CA GLU A 2 13.292 4.054 15.110 1.00 0.00 C ATOM 22 C GLU A 2 12.754 3.090 16.178 1.00 0.00 C ATOM 23 O GLU A 2 13.490 2.301 16.746 1.00 0.00 O ATOM 24 CB GLU A 2 12.998 3.489 13.715 1.00 0.00 C ATOM 25 CG GLU A 2 12.034 4.423 12.973 1.00 0.00 C ATOM 26 CD GLU A 2 10.602 4.190 13.465 1.00 0.00 C ATOM 27 OE1 GLU A 2 10.209 4.845 14.418 1.00 0.00 O ATOM 28 OE2 GLU A 2 9.923 3.360 12.882 1.00 0.00 O ATOM 0 H GLU A 2 15.338 3.514 14.813 1.00 0.00 H new ATOM 0 HA GLU A 2 12.804 5.022 15.223 1.00 0.00 H new ATOM 0 HB2 GLU A 2 13.925 3.385 13.151 1.00 0.00 H new ATOM 0 HB3 GLU A 2 12.563 2.493 13.799 1.00 0.00 H new ATOM 0 HG2 GLU A 2 12.320 5.462 13.138 1.00 0.00 H new ATOM 0 HG3 GLU A 2 12.093 4.243 11.900 1.00 0.00 H new ATOM 35 N VAL A 3 11.471 3.149 16.448 1.00 0.00 N ATOM 36 CA VAL A 3 10.864 2.239 17.474 1.00 0.00 C ATOM 37 C VAL A 3 10.851 0.795 16.950 1.00 0.00 C ATOM 38 O VAL A 3 10.754 0.556 15.758 1.00 0.00 O ATOM 39 CB VAL A 3 9.426 2.684 17.787 1.00 0.00 C ATOM 40 CG1 VAL A 3 9.448 4.048 18.480 1.00 0.00 C ATOM 41 CG2 VAL A 3 8.613 2.789 16.490 1.00 0.00 C ATOM 0 H VAL A 3 10.816 3.790 16.001 1.00 0.00 H new ATOM 0 HA VAL A 3 11.461 2.288 18.384 1.00 0.00 H new ATOM 0 HB VAL A 3 8.964 1.946 18.443 1.00 0.00 H new ATOM 0 HG11 VAL A 3 8.427 4.361 18.700 1.00 0.00 H new ATOM 0 HG12 VAL A 3 10.014 3.975 19.409 1.00 0.00 H new ATOM 0 HG13 VAL A 3 9.919 4.781 17.825 1.00 0.00 H new ATOM 0 HG21 VAL A 3 7.596 3.105 16.723 1.00 0.00 H new ATOM 0 HG22 VAL A 3 9.077 3.520 15.828 1.00 0.00 H new ATOM 0 HG23 VAL A 3 8.587 1.817 15.997 1.00 0.00 H new ATOM 51 N ALA A 4 10.946 -0.168 17.836 1.00 0.00 N ATOM 52 CA ALA A 4 10.938 -1.599 17.404 1.00 0.00 C ATOM 53 C ALA A 4 9.490 -2.057 17.179 1.00 0.00 C ATOM 54 O ALA A 4 8.783 -2.400 18.112 1.00 0.00 O ATOM 55 CB ALA A 4 11.597 -2.465 18.483 1.00 0.00 C ATOM 0 H ALA A 4 11.029 -0.022 18.842 1.00 0.00 H new ATOM 0 HA ALA A 4 11.496 -1.702 16.473 1.00 0.00 H new ATOM 0 HB1 ALA A 4 11.590 -3.508 18.167 1.00 0.00 H new ATOM 0 HB2 ALA A 4 12.626 -2.138 18.634 1.00 0.00 H new ATOM 0 HB3 ALA A 4 11.044 -2.366 19.417 1.00 0.00 H new ATOM 61 N MET A 5 9.047 -2.059 15.945 1.00 0.00 N ATOM 62 CA MET A 5 7.648 -2.488 15.639 1.00 0.00 C ATOM 63 C MET A 5 7.679 -3.672 14.665 1.00 0.00 C ATOM 64 O MET A 5 7.936 -3.511 13.484 1.00 0.00 O ATOM 65 CB MET A 5 6.880 -1.318 15.012 1.00 0.00 C ATOM 66 CG MET A 5 6.536 -0.292 16.094 1.00 0.00 C ATOM 67 SD MET A 5 5.261 0.834 15.474 1.00 0.00 S ATOM 68 CE MET A 5 4.860 1.618 17.054 1.00 0.00 C ATOM 0 H MET A 5 9.598 -1.780 15.133 1.00 0.00 H new ATOM 0 HA MET A 5 7.149 -2.792 16.559 1.00 0.00 H new ATOM 0 HB2 MET A 5 7.481 -0.851 14.232 1.00 0.00 H new ATOM 0 HB3 MET A 5 5.968 -1.681 14.537 1.00 0.00 H new ATOM 0 HG2 MET A 5 6.183 -0.799 16.992 1.00 0.00 H new ATOM 0 HG3 MET A 5 7.427 0.270 16.374 1.00 0.00 H new ATOM 0 HE1 MET A 5 4.258 2.509 16.876 1.00 0.00 H new ATOM 0 HE2 MET A 5 4.299 0.919 17.675 1.00 0.00 H new ATOM 0 HE3 MET A 5 5.781 1.899 17.565 1.00 0.00 H new ATOM 78 N VAL A 6 7.423 -4.862 15.156 1.00 0.00 N ATOM 79 CA VAL A 6 7.437 -6.069 14.268 1.00 0.00 C ATOM 80 C VAL A 6 5.999 -6.502 13.950 1.00 0.00 C ATOM 81 O VAL A 6 5.135 -6.510 14.811 1.00 0.00 O ATOM 82 CB VAL A 6 8.186 -7.223 14.953 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.680 -6.899 15.010 1.00 0.00 C ATOM 84 CG2 VAL A 6 7.659 -7.426 16.379 1.00 0.00 C ATOM 0 H VAL A 6 7.205 -5.050 16.135 1.00 0.00 H new ATOM 0 HA VAL A 6 7.949 -5.815 13.340 1.00 0.00 H new ATOM 0 HB VAL A 6 8.026 -8.136 14.380 1.00 0.00 H new ATOM 0 HG11 VAL A 6 10.211 -7.717 15.496 1.00 0.00 H new ATOM 0 HG12 VAL A 6 10.063 -6.768 13.998 1.00 0.00 H new ATOM 0 HG13 VAL A 6 9.832 -5.981 15.577 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.198 -8.246 16.853 1.00 0.00 H new ATOM 0 HG22 VAL A 6 7.808 -6.513 16.955 1.00 0.00 H new ATOM 0 HG23 VAL A 6 6.596 -7.663 16.344 1.00 0.00 H new ATOM 94 N SER A 7 5.741 -6.862 12.715 1.00 0.00 N ATOM 95 CA SER A 7 4.364 -7.300 12.317 1.00 0.00 C ATOM 96 C SER A 7 4.442 -8.164 11.050 1.00 0.00 C ATOM 97 O SER A 7 5.221 -7.896 10.151 1.00 0.00 O ATOM 98 CB SER A 7 3.486 -6.070 12.051 1.00 0.00 C ATOM 99 OG SER A 7 4.106 -5.238 11.076 1.00 0.00 O ATOM 0 H SER A 7 6.428 -6.871 11.961 1.00 0.00 H new ATOM 0 HA SER A 7 3.926 -7.886 13.125 1.00 0.00 H new ATOM 0 HB2 SER A 7 2.502 -6.383 11.703 1.00 0.00 H new ATOM 0 HB3 SER A 7 3.335 -5.513 12.975 1.00 0.00 H new ATOM 0 HG SER A 7 3.542 -4.455 10.908 1.00 0.00 H new ATOM 105 N ALA A 8 3.640 -9.201 10.975 1.00 0.00 N ATOM 106 CA ALA A 8 3.658 -10.092 9.774 1.00 0.00 C ATOM 107 C ALA A 8 2.265 -10.711 9.570 1.00 0.00 C ATOM 108 O ALA A 8 2.077 -11.911 9.688 1.00 0.00 O ATOM 109 CB ALA A 8 4.703 -11.196 9.978 1.00 0.00 C ATOM 0 H ALA A 8 2.972 -9.468 11.698 1.00 0.00 H new ATOM 0 HA ALA A 8 3.919 -9.512 8.889 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.719 -11.848 9.104 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.686 -10.746 10.113 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.447 -11.780 10.862 1.00 0.00 H new ATOM 212 N MET A 17 -3.138 -8.256 -2.381 1.00 0.00 N ATOM 213 CA MET A 17 -2.977 -6.983 -3.158 1.00 0.00 C ATOM 214 C MET A 17 -1.885 -7.154 -4.231 1.00 0.00 C ATOM 215 O MET A 17 -0.908 -7.849 -4.009 1.00 0.00 O ATOM 216 CB MET A 17 -2.578 -5.853 -2.202 1.00 0.00 C ATOM 217 CG MET A 17 -3.820 -5.332 -1.473 1.00 0.00 C ATOM 218 SD MET A 17 -3.438 -5.112 0.283 1.00 0.00 S ATOM 219 CE MET A 17 -5.042 -5.635 0.938 1.00 0.00 C ATOM 0 HA MET A 17 -3.921 -6.739 -3.645 1.00 0.00 H new ATOM 0 HB2 MET A 17 -1.846 -6.215 -1.480 1.00 0.00 H new ATOM 0 HB3 MET A 17 -2.104 -5.044 -2.758 1.00 0.00 H new ATOM 0 HG2 MET A 17 -4.140 -4.385 -1.908 1.00 0.00 H new ATOM 0 HG3 MET A 17 -4.646 -6.033 -1.592 1.00 0.00 H new ATOM 0 HE1 MET A 17 -5.027 -5.576 2.026 1.00 0.00 H new ATOM 0 HE2 MET A 17 -5.824 -4.983 0.549 1.00 0.00 H new ATOM 0 HE3 MET A 17 -5.242 -6.662 0.633 1.00 0.00 H new ATOM 229 N PRO A 18 -2.091 -6.512 -5.366 1.00 0.00 N ATOM 230 CA PRO A 18 -1.082 -6.633 -6.453 1.00 0.00 C ATOM 231 C PRO A 18 0.263 -6.028 -6.034 1.00 0.00 C ATOM 232 O PRO A 18 0.326 -5.028 -5.338 1.00 0.00 O ATOM 233 CB PRO A 18 -1.686 -5.863 -7.630 1.00 0.00 C ATOM 234 CG PRO A 18 -2.704 -4.881 -7.029 1.00 0.00 C ATOM 235 CD PRO A 18 -3.069 -5.423 -5.637 1.00 0.00 C ATOM 0 HA PRO A 18 -0.874 -7.674 -6.703 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -0.913 -5.330 -8.184 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.169 -6.543 -8.332 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.280 -3.880 -6.956 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.590 -4.807 -7.660 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.004 -4.640 -4.881 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.092 -5.800 -5.618 1.00 0.00 H new ATOM 243 N TYR A 19 1.336 -6.646 -6.465 1.00 0.00 N ATOM 244 CA TYR A 19 2.705 -6.155 -6.124 1.00 0.00 C ATOM 245 C TYR A 19 2.866 -4.695 -6.568 1.00 0.00 C ATOM 246 O TYR A 19 2.458 -4.317 -7.653 1.00 0.00 O ATOM 247 CB TYR A 19 3.731 -7.032 -6.844 1.00 0.00 C ATOM 248 CG TYR A 19 5.116 -6.750 -6.307 1.00 0.00 C ATOM 249 CD1 TYR A 19 5.592 -7.451 -5.193 1.00 0.00 C ATOM 250 CD2 TYR A 19 5.922 -5.785 -6.923 1.00 0.00 C ATOM 251 CE1 TYR A 19 6.874 -7.188 -4.696 1.00 0.00 C ATOM 252 CE2 TYR A 19 7.204 -5.522 -6.426 1.00 0.00 C ATOM 253 CZ TYR A 19 7.680 -6.224 -5.313 1.00 0.00 C ATOM 254 OH TYR A 19 8.944 -5.965 -4.824 1.00 0.00 O ATOM 0 H TYR A 19 1.319 -7.483 -7.048 1.00 0.00 H new ATOM 0 HA TYR A 19 2.859 -6.209 -5.046 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.485 -8.085 -6.704 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.700 -6.837 -7.916 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.970 -8.195 -4.717 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.555 -5.243 -7.782 1.00 0.00 H new ATOM 0 HE1 TYR A 19 7.241 -7.729 -3.836 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.825 -4.778 -6.901 1.00 0.00 H new ATOM 0 HH TYR A 19 9.369 -5.270 -5.368 1.00 0.00 H new ATOM 264 N GLY A 20 3.452 -3.874 -5.729 1.00 0.00 N ATOM 265 CA GLY A 20 3.639 -2.432 -6.083 1.00 0.00 C ATOM 266 C GLY A 20 2.597 -1.576 -5.349 1.00 0.00 C ATOM 267 O GLY A 20 2.832 -0.416 -5.068 1.00 0.00 O ATOM 0 H GLY A 20 3.810 -4.142 -4.812 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.644 -2.109 -5.812 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.540 -2.297 -7.160 1.00 0.00 H new ATOM 271 N TYR A 21 1.452 -2.142 -5.034 1.00 0.00 N ATOM 272 CA TYR A 21 0.393 -1.368 -4.315 1.00 0.00 C ATOM 273 C TYR A 21 0.817 -1.140 -2.873 1.00 0.00 C ATOM 274 O TYR A 21 0.617 -0.077 -2.311 1.00 0.00 O ATOM 275 CB TYR A 21 -0.929 -2.141 -4.357 1.00 0.00 C ATOM 276 CG TYR A 21 -2.068 -1.227 -3.972 1.00 0.00 C ATOM 277 CD1 TYR A 21 -2.666 -0.409 -4.938 1.00 0.00 C ATOM 278 CD2 TYR A 21 -2.526 -1.200 -2.650 1.00 0.00 C ATOM 279 CE1 TYR A 21 -3.723 0.437 -4.580 1.00 0.00 C ATOM 280 CE2 TYR A 21 -3.582 -0.355 -2.293 1.00 0.00 C ATOM 281 CZ TYR A 21 -4.181 0.464 -3.257 1.00 0.00 C ATOM 282 OH TYR A 21 -5.222 1.298 -2.904 1.00 0.00 O ATOM 0 H TYR A 21 1.208 -3.109 -5.246 1.00 0.00 H new ATOM 0 HA TYR A 21 0.256 -0.403 -4.803 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -1.095 -2.542 -5.357 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.886 -2.991 -3.676 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.313 -0.430 -5.958 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -2.064 -1.831 -1.905 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.185 1.069 -5.324 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.935 -0.335 -1.273 1.00 0.00 H new ATOM 0 HH TYR A 21 -5.416 1.193 -1.949 1.00 0.00 H new ATOM 292 N ALA A 22 1.428 -2.125 -2.294 1.00 0.00 N ATOM 293 CA ALA A 22 1.917 -2.003 -0.893 1.00 0.00 C ATOM 294 C ALA A 22 3.117 -1.042 -0.848 1.00 0.00 C ATOM 295 O ALA A 22 3.599 -0.697 0.215 1.00 0.00 O ATOM 296 CB ALA A 22 2.339 -3.382 -0.376 1.00 0.00 C ATOM 0 H ALA A 22 1.615 -3.026 -2.735 1.00 0.00 H new ATOM 0 HA ALA A 22 1.119 -1.611 -0.263 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.697 -3.292 0.650 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.485 -4.058 -0.404 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.136 -3.778 -1.005 1.00 0.00 H new ATOM 302 N ALA A 23 3.594 -0.602 -1.995 1.00 0.00 N ATOM 303 CA ALA A 23 4.755 0.342 -2.024 1.00 0.00 C ATOM 304 C ALA A 23 4.321 1.710 -2.580 1.00 0.00 C ATOM 305 O ALA A 23 5.119 2.624 -2.676 1.00 0.00 O ATOM 306 CB ALA A 23 5.862 -0.246 -2.904 1.00 0.00 C ATOM 0 H ALA A 23 3.226 -0.859 -2.911 1.00 0.00 H new ATOM 0 HA ALA A 23 5.126 0.481 -1.009 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.710 0.439 -2.928 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.181 -1.205 -2.495 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.484 -0.391 -3.916 1.00 0.00 H new ATOM 312 N GLN A 24 3.066 1.859 -2.932 1.00 0.00 N ATOM 313 CA GLN A 24 2.573 3.165 -3.469 1.00 0.00 C ATOM 314 C GLN A 24 1.954 3.979 -2.321 1.00 0.00 C ATOM 315 O GLN A 24 2.053 5.192 -2.293 1.00 0.00 O ATOM 316 CB GLN A 24 1.550 2.895 -4.598 1.00 0.00 C ATOM 317 CG GLN A 24 0.167 3.497 -4.284 1.00 0.00 C ATOM 318 CD GLN A 24 0.148 4.991 -4.632 1.00 0.00 C ATOM 319 OE1 GLN A 24 0.597 5.392 -5.688 1.00 0.00 O ATOM 320 NE2 GLN A 24 -0.364 5.840 -3.783 1.00 0.00 N ATOM 0 H GLN A 24 2.359 1.127 -2.869 1.00 0.00 H new ATOM 0 HA GLN A 24 3.394 3.745 -3.890 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.923 3.314 -5.533 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.451 1.820 -4.748 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.603 2.974 -4.852 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.067 3.359 -3.228 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.742 5.509 -2.896 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -0.386 6.835 -4.007 1.00 0.00 H new ATOM 329 N ALA A 25 1.329 3.316 -1.370 1.00 0.00 N ATOM 330 CA ALA A 25 0.710 4.037 -0.217 1.00 0.00 C ATOM 331 C ALA A 25 1.800 4.754 0.588 1.00 0.00 C ATOM 332 O ALA A 25 1.726 5.948 0.812 1.00 0.00 O ATOM 333 CB ALA A 25 -0.017 3.032 0.682 1.00 0.00 C ATOM 0 H ALA A 25 1.224 2.302 -1.348 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.003 4.772 -0.590 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.469 3.557 1.524 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.795 2.528 0.109 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.695 2.295 1.054 1.00 0.00 H new ATOM 339 N ARG A 26 2.813 4.034 1.014 1.00 0.00 N ATOM 340 CA ARG A 26 3.917 4.668 1.801 1.00 0.00 C ATOM 341 C ARG A 26 4.728 5.612 0.900 1.00 0.00 C ATOM 342 O ARG A 26 5.189 6.648 1.343 1.00 0.00 O ATOM 343 CB ARG A 26 4.835 3.577 2.366 1.00 0.00 C ATOM 344 CG ARG A 26 5.622 4.133 3.559 1.00 0.00 C ATOM 345 CD ARG A 26 4.709 4.220 4.787 1.00 0.00 C ATOM 346 NE ARG A 26 5.040 5.448 5.571 1.00 0.00 N ATOM 347 CZ ARG A 26 5.213 5.372 6.863 1.00 0.00 C ATOM 348 NH1 ARG A 26 6.323 4.886 7.345 1.00 0.00 N ATOM 349 NH2 ARG A 26 4.277 5.789 7.668 1.00 0.00 N ATOM 0 H ARG A 26 2.921 3.033 0.849 1.00 0.00 H new ATOM 0 HA ARG A 26 3.488 5.242 2.622 1.00 0.00 H new ATOM 0 HB2 ARG A 26 4.244 2.716 2.677 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.522 3.230 1.594 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.476 3.491 3.774 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.018 5.120 3.318 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.665 4.246 4.475 1.00 0.00 H new ATOM 0 HD3 ARG A 26 4.834 3.334 5.409 1.00 0.00 H new ATOM 0 HE ARG A 26 5.131 6.346 5.097 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.056 4.565 6.713 1.00 0.00 H new ATOM 0 HH12 ARG A 26 6.458 4.827 8.354 1.00 0.00 H new ATOM 0 HH21 ARG A 26 3.412 6.174 7.288 1.00 0.00 H new ATOM 0 HH22 ARG A 26 4.409 5.731 8.678 1.00 0.00 H new ATOM 363 N ALA A 27 4.900 5.266 -0.359 1.00 0.00 N ATOM 364 CA ALA A 27 5.677 6.147 -1.291 1.00 0.00 C ATOM 365 C ALA A 27 4.950 7.483 -1.479 1.00 0.00 C ATOM 366 O ALA A 27 5.571 8.521 -1.621 1.00 0.00 O ATOM 367 CB ALA A 27 5.834 5.455 -2.647 1.00 0.00 C ATOM 0 H ALA A 27 4.535 4.411 -0.779 1.00 0.00 H new ATOM 0 HA ALA A 27 6.662 6.333 -0.863 1.00 0.00 H new ATOM 0 HB1 ALA A 27 6.399 6.099 -3.321 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.365 4.512 -2.515 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.849 5.260 -3.072 1.00 0.00 H new ATOM 373 N ARG A 28 3.642 7.464 -1.471 1.00 0.00 N ATOM 374 CA ARG A 28 2.864 8.730 -1.637 1.00 0.00 C ATOM 375 C ARG A 28 2.677 9.395 -0.273 1.00 0.00 C ATOM 376 O ARG A 28 2.671 10.607 -0.155 1.00 0.00 O ATOM 377 CB ARG A 28 1.498 8.423 -2.262 1.00 0.00 C ATOM 378 CG ARG A 28 1.462 8.946 -3.703 1.00 0.00 C ATOM 379 CD ARG A 28 2.473 8.176 -4.558 1.00 0.00 C ATOM 380 NE ARG A 28 1.850 7.817 -5.866 1.00 0.00 N ATOM 381 CZ ARG A 28 2.074 8.547 -6.924 1.00 0.00 C ATOM 382 NH1 ARG A 28 1.552 9.738 -7.017 1.00 0.00 N ATOM 383 NH2 ARG A 28 2.819 8.081 -7.887 1.00 0.00 N ATOM 0 H ARG A 28 3.076 6.623 -1.356 1.00 0.00 H new ATOM 0 HA ARG A 28 3.409 9.407 -2.295 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.314 7.349 -2.250 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.706 8.888 -1.676 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.460 8.832 -4.116 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.694 10.011 -3.719 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.363 8.783 -4.722 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.794 7.274 -4.037 1.00 0.00 H new ATOM 0 HE ARG A 28 1.247 6.997 -5.933 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.968 10.099 -6.263 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.727 10.308 -7.844 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.225 7.148 -7.812 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.996 8.649 -8.715 1.00 0.00 H new ATOM 397 N GLU A 29 2.538 8.600 0.750 1.00 0.00 N ATOM 398 CA GLU A 29 2.360 9.143 2.134 1.00 0.00 C ATOM 399 C GLU A 29 3.663 9.799 2.608 1.00 0.00 C ATOM 400 O GLU A 29 3.645 10.786 3.323 1.00 0.00 O ATOM 401 CB GLU A 29 1.983 8.000 3.084 1.00 0.00 C ATOM 402 CG GLU A 29 1.490 8.576 4.416 1.00 0.00 C ATOM 403 CD GLU A 29 1.479 7.474 5.480 1.00 0.00 C ATOM 404 OE1 GLU A 29 0.470 6.798 5.595 1.00 0.00 O ATOM 405 OE2 GLU A 29 2.479 7.326 6.164 1.00 0.00 O ATOM 0 H GLU A 29 2.540 7.582 0.689 1.00 0.00 H new ATOM 0 HA GLU A 29 1.567 9.890 2.129 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.206 7.382 2.634 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.845 7.355 3.253 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.138 9.394 4.732 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.489 8.990 4.296 1.00 0.00 H new ATOM 412 N ARG A 30 4.789 9.257 2.210 1.00 0.00 N ATOM 413 CA ARG A 30 6.107 9.836 2.624 1.00 0.00 C ATOM 414 C ARG A 30 6.270 11.254 2.047 1.00 0.00 C ATOM 415 O ARG A 30 6.977 12.073 2.603 1.00 0.00 O ATOM 416 CB ARG A 30 7.249 8.932 2.127 1.00 0.00 C ATOM 417 CG ARG A 30 7.395 9.042 0.604 1.00 0.00 C ATOM 418 CD ARG A 30 8.656 9.840 0.263 1.00 0.00 C ATOM 419 NE ARG A 30 8.355 10.799 -0.840 1.00 0.00 N ATOM 420 CZ ARG A 30 8.562 10.460 -2.082 1.00 0.00 C ATOM 421 NH1 ARG A 30 7.721 9.673 -2.693 1.00 0.00 N ATOM 422 NH2 ARG A 30 9.608 10.916 -2.713 1.00 0.00 N ATOM 0 H ARG A 30 4.852 8.433 1.612 1.00 0.00 H new ATOM 0 HA ARG A 30 6.143 9.895 3.712 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.184 9.218 2.610 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.050 7.897 2.406 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.452 8.047 0.162 1.00 0.00 H new ATOM 0 HG3 ARG A 30 6.518 9.530 0.179 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.007 10.380 1.143 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.457 9.164 -0.037 1.00 0.00 H new ATOM 0 HE ARG A 30 7.986 11.724 -0.621 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.900 9.322 -2.199 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.884 9.408 -3.665 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.262 11.536 -2.235 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.773 10.653 -3.685 1.00 0.00 H new ATOM 436 N GLU A 31 5.619 11.547 0.940 1.00 0.00 N ATOM 437 CA GLU A 31 5.729 12.909 0.326 1.00 0.00 C ATOM 438 C GLU A 31 5.092 13.960 1.249 1.00 0.00 C ATOM 439 O GLU A 31 5.505 15.103 1.267 1.00 0.00 O ATOM 440 CB GLU A 31 5.012 12.915 -1.029 1.00 0.00 C ATOM 441 CG GLU A 31 5.669 13.944 -1.957 1.00 0.00 C ATOM 442 CD GLU A 31 6.998 13.392 -2.486 1.00 0.00 C ATOM 443 OE1 GLU A 31 6.980 12.743 -3.519 1.00 0.00 O ATOM 444 OE2 GLU A 31 8.012 13.628 -1.847 1.00 0.00 O ATOM 0 H GLU A 31 5.015 10.897 0.437 1.00 0.00 H new ATOM 0 HA GLU A 31 6.782 13.153 0.187 1.00 0.00 H new ATOM 0 HB2 GLU A 31 5.057 11.924 -1.480 1.00 0.00 H new ATOM 0 HB3 GLU A 31 3.958 13.155 -0.892 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.003 14.174 -2.789 1.00 0.00 H new ATOM 0 HG3 GLU A 31 5.840 14.876 -1.418 1.00 0.00 H new