USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 170 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 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.394 X(o=-0.39,f=-0.0083) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N THR A 4 -13.862 0.373 4.287 1.00 0.00 N ATOM 42 CA THR A 4 -12.921 1.131 5.160 1.00 0.00 C ATOM 43 C THR A 4 -11.656 0.302 5.392 1.00 0.00 C ATOM 44 O THR A 4 -10.573 0.835 5.531 1.00 0.00 O ATOM 45 CB THR A 4 -13.592 1.432 6.505 1.00 0.00 C ATOM 46 OG1 THR A 4 -12.606 1.843 7.442 1.00 0.00 O ATOM 47 CG2 THR A 4 -14.296 0.177 7.024 1.00 0.00 C ATOM 0 HA THR A 4 -12.655 2.069 4.673 1.00 0.00 H new ATOM 0 HB THR A 4 -14.326 2.227 6.372 1.00 0.00 H new ATOM 0 HG1 THR A 4 -13.033 2.037 8.302 1.00 0.00 H new ATOM 0 HG21 THR A 4 -14.771 0.396 7.980 1.00 0.00 H new ATOM 0 HG22 THR A 4 -15.053 -0.139 6.306 1.00 0.00 H new ATOM 0 HG23 THR A 4 -13.566 -0.621 7.156 1.00 0.00 H new ATOM 55 N ILE A 5 -11.780 -0.997 5.432 1.00 0.00 N ATOM 56 CA ILE A 5 -10.579 -1.852 5.653 1.00 0.00 C ATOM 57 C ILE A 5 -9.691 -1.807 4.408 1.00 0.00 C ATOM 58 O ILE A 5 -8.479 -1.839 4.496 1.00 0.00 O ATOM 59 CB ILE A 5 -11.019 -3.294 5.919 1.00 0.00 C ATOM 60 CG1 ILE A 5 -12.030 -3.315 7.068 1.00 0.00 C ATOM 61 CG2 ILE A 5 -9.801 -4.137 6.300 1.00 0.00 C ATOM 62 CD1 ILE A 5 -13.092 -4.383 6.798 1.00 0.00 C ATOM 0 H ILE A 5 -12.659 -1.502 5.321 1.00 0.00 H new ATOM 0 HA ILE A 5 -10.020 -1.482 6.513 1.00 0.00 H new ATOM 0 HB ILE A 5 -11.479 -3.704 5.020 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -11.522 -3.523 8.009 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -12.501 -2.337 7.169 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -10.114 -5.164 6.489 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.079 -4.123 5.484 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -9.341 -3.726 7.199 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -13.811 -4.396 7.617 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -13.608 -4.155 5.866 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -12.614 -5.359 6.719 1.00 0.00 H new ATOM 74 N LYS A 6 -10.285 -1.728 3.248 1.00 0.00 N ATOM 75 CA LYS A 6 -9.477 -1.676 1.998 1.00 0.00 C ATOM 76 C LYS A 6 -8.865 -0.282 1.845 1.00 0.00 C ATOM 77 O LYS A 6 -7.829 -0.111 1.232 1.00 0.00 O ATOM 78 CB LYS A 6 -10.376 -1.971 0.798 1.00 0.00 C ATOM 79 CG LYS A 6 -11.539 -0.977 0.774 1.00 0.00 C ATOM 80 CD LYS A 6 -11.313 0.043 -0.343 1.00 0.00 C ATOM 81 CE LYS A 6 -12.469 -0.028 -1.343 1.00 0.00 C ATOM 82 NZ LYS A 6 -12.138 -1.178 -2.230 1.00 0.00 N ATOM 0 H LYS A 6 -11.296 -1.697 3.113 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.682 -2.420 2.048 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.802 -1.898 -0.126 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -10.757 -2.991 0.857 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -12.479 -1.505 0.615 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -11.617 -0.469 1.735 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.242 1.047 0.076 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.369 -0.159 -0.848 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -13.421 -0.182 -0.836 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.557 0.898 -1.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.885 -1.292 -2.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.230 -1.000 -2.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.068 -2.046 -1.661 1.00 0.00 H new ATOM 96 N GLU A 7 -9.498 0.717 2.398 1.00 0.00 N ATOM 97 CA GLU A 7 -8.952 2.100 2.287 1.00 0.00 C ATOM 98 C GLU A 7 -7.627 2.185 3.046 1.00 0.00 C ATOM 99 O GLU A 7 -6.782 3.005 2.752 1.00 0.00 O ATOM 100 CB GLU A 7 -9.952 3.091 2.892 1.00 0.00 C ATOM 101 CG GLU A 7 -9.736 4.477 2.278 1.00 0.00 C ATOM 102 CD GLU A 7 -9.870 5.546 3.365 1.00 0.00 C ATOM 103 OE1 GLU A 7 -10.549 5.285 4.345 1.00 0.00 O ATOM 104 OE2 GLU A 7 -9.289 6.605 3.198 1.00 0.00 O ATOM 0 H GLU A 7 -10.369 0.635 2.922 1.00 0.00 H new ATOM 0 HA GLU A 7 -8.786 2.345 1.238 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -10.972 2.754 2.705 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -9.825 3.137 3.974 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -8.749 4.533 1.819 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -10.466 4.654 1.488 1.00 0.00 H new ATOM 111 N ASN A 8 -7.439 1.334 4.019 1.00 0.00 N ATOM 112 CA ASN A 8 -6.169 1.357 4.797 1.00 0.00 C ATOM 113 C ASN A 8 -5.107 0.546 4.053 1.00 0.00 C ATOM 114 O ASN A 8 -3.995 0.995 3.855 1.00 0.00 O ATOM 115 CB ASN A 8 -6.408 0.741 6.177 1.00 0.00 C ATOM 116 CG ASN A 8 -5.189 0.991 7.067 1.00 0.00 C ATOM 117 OD1 ASN A 8 -4.692 0.084 7.704 1.00 0.00 O ATOM 118 ND2 ASN A 8 -4.686 2.192 7.139 1.00 0.00 N ATOM 0 H ASN A 8 -8.111 0.624 4.308 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.828 2.386 4.913 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.298 1.176 6.631 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -6.589 -0.330 6.082 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -3.874 2.370 7.731 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.104 2.953 6.604 1.00 0.00 H new ATOM 125 N ILE A 9 -5.443 -0.644 3.633 1.00 0.00 N ATOM 126 CA ILE A 9 -4.451 -1.476 2.897 1.00 0.00 C ATOM 127 C ILE A 9 -3.838 -0.640 1.777 1.00 0.00 C ATOM 128 O ILE A 9 -2.658 -0.723 1.501 1.00 0.00 O ATOM 129 CB ILE A 9 -5.144 -2.701 2.298 1.00 0.00 C ATOM 130 CG1 ILE A 9 -5.915 -3.439 3.396 1.00 0.00 C ATOM 131 CG2 ILE A 9 -4.092 -3.636 1.700 1.00 0.00 C ATOM 132 CD1 ILE A 9 -4.968 -3.765 4.552 1.00 0.00 C ATOM 0 H ILE A 9 -6.358 -1.074 3.768 1.00 0.00 H new ATOM 0 HA ILE A 9 -3.672 -1.808 3.583 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.836 -2.383 1.518 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.742 -2.824 3.751 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.349 -4.356 2.997 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.583 -4.510 1.272 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.541 -3.112 0.920 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.401 -3.954 2.481 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.516 -4.290 5.334 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.157 -4.397 4.191 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.556 -2.841 4.956 1.00 0.00 H new ATOM 144 N ILE A 10 -4.630 0.175 1.135 1.00 0.00 N ATOM 145 CA ILE A 10 -4.089 1.024 0.039 1.00 0.00 C ATOM 146 C ILE A 10 -2.849 1.755 0.555 1.00 0.00 C ATOM 147 O ILE A 10 -1.856 1.877 -0.134 1.00 0.00 O ATOM 148 CB ILE A 10 -5.155 2.037 -0.391 1.00 0.00 C ATOM 149 CG1 ILE A 10 -6.176 1.340 -1.294 1.00 0.00 C ATOM 150 CG2 ILE A 10 -4.502 3.189 -1.161 1.00 0.00 C ATOM 151 CD1 ILE A 10 -7.280 2.327 -1.679 1.00 0.00 C ATOM 0 H ILE A 10 -5.626 0.289 1.322 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.820 0.409 -0.819 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.651 2.434 0.494 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.685 0.961 -2.190 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.606 0.481 -0.778 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.267 3.905 -1.463 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.772 3.686 -0.522 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.002 2.797 -2.047 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.006 1.829 -2.322 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.779 2.685 -0.778 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.843 3.172 -2.212 1.00 0.00 H new ATOM 163 N GLY A 11 -2.895 2.230 1.769 1.00 0.00 N ATOM 164 CA GLY A 11 -1.714 2.941 2.332 1.00 0.00 C ATOM 165 C GLY A 11 -0.586 1.933 2.546 1.00 0.00 C ATOM 166 O GLY A 11 0.576 2.234 2.363 1.00 0.00 O ATOM 0 H GLY A 11 -3.698 2.157 2.394 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.391 3.730 1.654 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.976 3.419 3.276 1.00 0.00 H new ATOM 170 N VAL A 12 -0.924 0.732 2.925 1.00 0.00 N ATOM 171 CA VAL A 12 0.122 -0.305 3.144 1.00 0.00 C ATOM 172 C VAL A 12 0.644 -0.789 1.788 1.00 0.00 C ATOM 173 O VAL A 12 1.624 -1.502 1.709 1.00 0.00 O ATOM 174 CB VAL A 12 -0.485 -1.482 3.907 1.00 0.00 C ATOM 175 CG1 VAL A 12 0.533 -2.619 3.988 1.00 0.00 C ATOM 176 CG2 VAL A 12 -0.859 -1.029 5.321 1.00 0.00 C ATOM 0 H VAL A 12 -1.882 0.424 3.093 1.00 0.00 H new ATOM 0 HA VAL A 12 0.944 0.117 3.722 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.377 -1.833 3.387 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.099 -3.458 4.532 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.801 -2.940 2.981 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.426 -2.272 4.508 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.292 -1.866 5.868 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.034 -0.680 5.839 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.585 -0.218 5.263 1.00 0.00 H new ATOM 186 N SER A 13 -0.006 -0.405 0.724 1.00 0.00 N ATOM 187 CA SER A 13 0.448 -0.840 -0.627 1.00 0.00 C ATOM 188 C SER A 13 1.177 0.315 -1.320 1.00 0.00 C ATOM 189 O SER A 13 2.245 0.143 -1.875 1.00 0.00 O ATOM 190 CB SER A 13 -0.765 -1.249 -1.463 1.00 0.00 C ATOM 191 OG SER A 13 -0.940 -2.657 -1.381 1.00 0.00 O ATOM 0 H SER A 13 -0.833 0.192 0.732 1.00 0.00 H new ATOM 0 HA SER A 13 1.125 -1.688 -0.526 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.658 -0.739 -1.103 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.623 -0.949 -2.501 1.00 0.00 H new ATOM 0 HG SER A 13 -1.718 -2.922 -1.915 1.00 0.00 H new ATOM 197 N TYR A 14 0.608 1.490 -1.298 1.00 0.00 N ATOM 198 CA TYR A 14 1.267 2.653 -1.959 1.00 0.00 C ATOM 199 C TYR A 14 2.689 2.816 -1.416 1.00 0.00 C ATOM 200 O TYR A 14 3.619 3.084 -2.152 1.00 0.00 O ATOM 201 CB TYR A 14 0.466 3.924 -1.676 1.00 0.00 C ATOM 202 CG TYR A 14 -0.082 4.476 -2.970 1.00 0.00 C ATOM 203 CD1 TYR A 14 -1.062 3.767 -3.674 1.00 0.00 C ATOM 204 CD2 TYR A 14 0.390 5.698 -3.466 1.00 0.00 C ATOM 205 CE1 TYR A 14 -1.571 4.279 -4.874 1.00 0.00 C ATOM 206 CE2 TYR A 14 -0.119 6.210 -4.665 1.00 0.00 C ATOM 207 CZ TYR A 14 -1.099 5.501 -5.369 1.00 0.00 C ATOM 208 OH TYR A 14 -1.601 6.005 -6.551 1.00 0.00 O ATOM 0 H TYR A 14 -0.285 1.695 -0.851 1.00 0.00 H new ATOM 0 HA TYR A 14 1.307 2.480 -3.034 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.350 3.706 -0.987 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.101 4.666 -1.192 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.426 2.825 -3.292 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.147 6.245 -2.923 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.327 3.732 -5.417 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.245 7.152 -5.047 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.168 6.861 -6.752 1.00 0.00 H new ATOM 218 N ASP A 15 2.866 2.655 -0.134 1.00 0.00 N ATOM 219 CA ASP A 15 4.227 2.799 0.453 1.00 0.00 C ATOM 220 C ASP A 15 5.100 1.637 -0.017 1.00 0.00 C ATOM 221 O ASP A 15 6.216 1.826 -0.459 1.00 0.00 O ATOM 222 CB ASP A 15 4.132 2.783 1.981 1.00 0.00 C ATOM 223 CG ASP A 15 5.107 3.811 2.561 1.00 0.00 C ATOM 224 OD1 ASP A 15 5.384 4.784 1.880 1.00 0.00 O ATOM 225 OD2 ASP A 15 5.561 3.605 3.675 1.00 0.00 O ATOM 0 H ASP A 15 2.127 2.430 0.532 1.00 0.00 H new ATOM 0 HA ASP A 15 4.667 3.743 0.131 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.114 3.013 2.296 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.366 1.788 2.361 1.00 0.00 H new ATOM 230 N GLU A 16 4.599 0.435 0.066 1.00 0.00 N ATOM 231 CA GLU A 16 5.400 -0.734 -0.385 1.00 0.00 C ATOM 232 C GLU A 16 5.995 -0.424 -1.758 1.00 0.00 C ATOM 233 O GLU A 16 7.074 -0.867 -2.095 1.00 0.00 O ATOM 234 CB GLU A 16 4.493 -1.961 -0.487 1.00 0.00 C ATOM 235 CG GLU A 16 5.061 -3.090 0.375 1.00 0.00 C ATOM 236 CD GLU A 16 4.988 -4.408 -0.399 1.00 0.00 C ATOM 237 OE1 GLU A 16 5.898 -4.672 -1.168 1.00 0.00 O ATOM 238 OE2 GLU A 16 4.024 -5.131 -0.209 1.00 0.00 O ATOM 0 H GLU A 16 3.671 0.214 0.426 1.00 0.00 H new ATOM 0 HA GLU A 16 6.200 -0.935 0.328 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.485 -1.709 -0.157 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.417 -2.285 -1.525 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.094 -2.871 0.645 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.498 -3.170 1.305 1.00 0.00 H new ATOM 245 N TYR A 17 5.299 0.346 -2.548 1.00 0.00 N ATOM 246 CA TYR A 17 5.819 0.702 -3.894 1.00 0.00 C ATOM 247 C TYR A 17 6.980 1.685 -3.724 1.00 0.00 C ATOM 248 O TYR A 17 8.117 1.376 -4.020 1.00 0.00 O ATOM 249 CB TYR A 17 4.681 1.328 -4.724 1.00 0.00 C ATOM 250 CG TYR A 17 5.160 2.569 -5.448 1.00 0.00 C ATOM 251 CD1 TYR A 17 6.037 2.449 -6.530 1.00 0.00 C ATOM 252 CD2 TYR A 17 4.731 3.833 -5.029 1.00 0.00 C ATOM 253 CE1 TYR A 17 6.484 3.594 -7.200 1.00 0.00 C ATOM 254 CE2 TYR A 17 5.177 4.980 -5.698 1.00 0.00 C ATOM 255 CZ TYR A 17 6.053 4.861 -6.783 1.00 0.00 C ATOM 256 OH TYR A 17 6.493 5.992 -7.441 1.00 0.00 O ATOM 0 H TYR A 17 4.389 0.745 -2.316 1.00 0.00 H new ATOM 0 HA TYR A 17 6.180 -0.183 -4.417 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.310 0.601 -5.446 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.846 1.583 -4.071 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.370 1.472 -6.849 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.057 3.924 -4.190 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.160 3.501 -8.037 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.845 5.956 -5.377 1.00 0.00 H new ATOM 0 HH TYR A 17 6.098 6.787 -7.025 1.00 0.00 H new ATOM 266 N ARG A 18 6.703 2.864 -3.234 1.00 0.00 N ATOM 267 CA ARG A 18 7.798 3.851 -3.032 1.00 0.00 C ATOM 268 C ARG A 18 8.949 3.132 -2.336 1.00 0.00 C ATOM 269 O ARG A 18 10.102 3.499 -2.455 1.00 0.00 O ATOM 270 CB ARG A 18 7.301 5.003 -2.155 1.00 0.00 C ATOM 271 CG ARG A 18 8.124 6.261 -2.438 1.00 0.00 C ATOM 272 CD ARG A 18 7.727 7.361 -1.451 1.00 0.00 C ATOM 273 NE ARG A 18 8.576 7.263 -0.230 1.00 0.00 N ATOM 274 CZ ARG A 18 9.250 8.302 0.180 1.00 0.00 C ATOM 275 NH1 ARG A 18 10.454 8.521 -0.274 1.00 0.00 N ATOM 276 NH2 ARG A 18 8.722 9.121 1.050 1.00 0.00 N ATOM 0 H ARG A 18 5.772 3.183 -2.967 1.00 0.00 H new ATOM 0 HA ARG A 18 8.125 4.260 -3.988 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.247 5.195 -2.354 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.383 4.733 -1.102 1.00 0.00 H new ATOM 0 HG2 ARG A 18 9.188 6.041 -2.346 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.955 6.597 -3.461 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.848 8.341 -1.914 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.675 7.263 -1.184 1.00 0.00 H new ATOM 0 HE ARG A 18 8.630 6.384 0.285 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.869 7.880 -0.950 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.980 9.334 0.047 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.783 8.948 1.409 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.249 9.933 1.371 1.00 0.00 H new ATOM 290 N TYR A 19 8.627 2.097 -1.614 1.00 0.00 N ATOM 291 CA TYR A 19 9.656 1.313 -0.895 1.00 0.00 C ATOM 292 C TYR A 19 10.567 0.607 -1.904 1.00 0.00 C ATOM 293 O TYR A 19 11.778 0.661 -1.806 1.00 0.00 O ATOM 294 CB TYR A 19 8.935 0.276 -0.039 1.00 0.00 C ATOM 295 CG TYR A 19 8.837 0.781 1.376 1.00 0.00 C ATOM 296 CD1 TYR A 19 8.618 2.141 1.618 1.00 0.00 C ATOM 297 CD2 TYR A 19 8.969 -0.110 2.443 1.00 0.00 C ATOM 298 CE1 TYR A 19 8.535 2.612 2.934 1.00 0.00 C ATOM 299 CE2 TYR A 19 8.884 0.358 3.761 1.00 0.00 C ATOM 300 CZ TYR A 19 8.667 1.719 4.006 1.00 0.00 C ATOM 301 OH TYR A 19 8.585 2.182 5.304 1.00 0.00 O ATOM 0 H TYR A 19 7.673 1.758 -1.492 1.00 0.00 H new ATOM 0 HA TYR A 19 10.268 1.965 -0.272 1.00 0.00 H new ATOM 0 HB2 TYR A 19 7.939 0.086 -0.439 1.00 0.00 H new ATOM 0 HB3 TYR A 19 9.474 -0.671 -0.063 1.00 0.00 H new ATOM 0 HD1 TYR A 19 8.513 2.827 0.791 1.00 0.00 H new ATOM 0 HD2 TYR A 19 9.137 -1.160 2.252 1.00 0.00 H new ATOM 0 HE1 TYR A 19 8.369 3.662 3.123 1.00 0.00 H new ATOM 0 HE2 TYR A 19 8.986 -0.331 4.587 1.00 0.00 H new ATOM 0 HH TYR A 19 8.697 1.433 5.926 1.00 0.00 H new ATOM 311 N ARG A 20 9.994 -0.058 -2.868 1.00 0.00 N ATOM 312 CA ARG A 20 10.821 -0.774 -3.882 1.00 0.00 C ATOM 313 C ARG A 20 11.826 0.199 -4.508 1.00 0.00 C ATOM 314 O ARG A 20 12.806 -0.205 -5.100 1.00 0.00 O ATOM 315 CB ARG A 20 9.908 -1.332 -4.975 1.00 0.00 C ATOM 316 CG ARG A 20 9.738 -2.841 -4.785 1.00 0.00 C ATOM 317 CD ARG A 20 9.138 -3.449 -6.054 1.00 0.00 C ATOM 318 NE ARG A 20 7.968 -4.298 -5.693 1.00 0.00 N ATOM 319 CZ ARG A 20 8.098 -5.595 -5.629 1.00 0.00 C ATOM 320 NH1 ARG A 20 8.637 -6.246 -6.623 1.00 0.00 N ATOM 321 NH2 ARG A 20 7.689 -6.242 -4.572 1.00 0.00 N ATOM 0 H ARG A 20 8.986 -0.137 -2.999 1.00 0.00 H new ATOM 0 HA ARG A 20 11.360 -1.590 -3.400 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.936 -0.839 -4.937 1.00 0.00 H new ATOM 0 HB3 ARG A 20 10.332 -1.125 -5.957 1.00 0.00 H new ATOM 0 HG2 ARG A 20 10.702 -3.302 -4.568 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.090 -3.040 -3.932 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.830 -2.658 -6.738 1.00 0.00 H new ATOM 0 HD3 ARG A 20 9.888 -4.046 -6.574 1.00 0.00 H new ATOM 0 HE ARG A 20 7.065 -3.866 -5.496 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.957 -5.741 -7.450 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.739 -7.260 -6.573 1.00 0.00 H new ATOM 0 HH21 ARG A 20 7.267 -5.734 -3.795 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.791 -7.256 -4.523 1.00 0.00 H new ATOM 335 N SER A 21 11.585 1.476 -4.391 1.00 0.00 N ATOM 336 CA SER A 21 12.524 2.468 -4.993 1.00 0.00 C ATOM 337 C SER A 21 13.622 2.838 -4.000 1.00 0.00 C ATOM 338 O SER A 21 14.652 3.369 -4.369 1.00 0.00 O ATOM 339 CB SER A 21 11.749 3.729 -5.381 1.00 0.00 C ATOM 340 OG SER A 21 12.447 4.406 -6.419 1.00 0.00 O ATOM 0 H SER A 21 10.781 1.876 -3.906 1.00 0.00 H new ATOM 0 HA SER A 21 12.983 2.024 -5.876 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.745 3.465 -5.713 1.00 0.00 H new ATOM 0 HB3 SER A 21 11.637 4.382 -4.516 1.00 0.00 H new ATOM 0 HG SER A 21 11.953 5.214 -6.672 1.00 0.00 H new ATOM 346 N VAL A 22 13.402 2.600 -2.744 1.00 0.00 N ATOM 347 CA VAL A 22 14.411 2.974 -1.727 1.00 0.00 C ATOM 348 C VAL A 22 14.826 1.742 -0.907 1.00 0.00 C ATOM 349 O VAL A 22 15.750 1.798 -0.120 1.00 0.00 O ATOM 350 CB VAL A 22 13.786 4.066 -0.835 1.00 0.00 C ATOM 351 CG1 VAL A 22 12.291 4.200 -1.152 1.00 0.00 C ATOM 352 CG2 VAL A 22 13.959 3.744 0.658 1.00 0.00 C ATOM 0 H VAL A 22 12.559 2.159 -2.376 1.00 0.00 H new ATOM 0 HA VAL A 22 15.316 3.358 -2.198 1.00 0.00 H new ATOM 0 HB VAL A 22 14.302 5.003 -1.045 1.00 0.00 H new ATOM 0 HG11 VAL A 22 11.853 4.972 -0.520 1.00 0.00 H new ATOM 0 HG12 VAL A 22 12.164 4.473 -2.200 1.00 0.00 H new ATOM 0 HG13 VAL A 22 11.792 3.250 -0.962 1.00 0.00 H new ATOM 0 HG21 VAL A 22 13.506 4.535 1.256 1.00 0.00 H new ATOM 0 HG22 VAL A 22 13.473 2.795 0.884 1.00 0.00 H new ATOM 0 HG23 VAL A 22 15.021 3.673 0.894 1.00 0.00 H new ATOM 362 N ILE A 23 14.156 0.635 -1.077 1.00 0.00 N ATOM 363 CA ILE A 23 14.529 -0.579 -0.294 1.00 0.00 C ATOM 364 C ILE A 23 14.962 -1.699 -1.243 1.00 0.00 C ATOM 365 O ILE A 23 15.820 -2.497 -0.923 1.00 0.00 O ATOM 366 CB ILE A 23 13.329 -1.040 0.532 1.00 0.00 C ATOM 367 CG1 ILE A 23 13.035 -0.002 1.616 1.00 0.00 C ATOM 368 CG2 ILE A 23 13.645 -2.385 1.191 1.00 0.00 C ATOM 369 CD1 ILE A 23 11.640 0.579 1.397 1.00 0.00 C ATOM 0 H ILE A 23 13.372 0.518 -1.719 1.00 0.00 H new ATOM 0 HA ILE A 23 15.358 -0.337 0.371 1.00 0.00 H new ATOM 0 HB ILE A 23 12.461 -1.150 -0.118 1.00 0.00 H new ATOM 0 HG12 ILE A 23 13.099 -0.462 2.602 1.00 0.00 H new ATOM 0 HG13 ILE A 23 13.781 0.792 1.586 1.00 0.00 H new ATOM 0 HG21 ILE A 23 12.788 -2.712 1.780 1.00 0.00 H new ATOM 0 HG22 ILE A 23 13.860 -3.126 0.421 1.00 0.00 H new ATOM 0 HG23 ILE A 23 14.512 -2.276 1.842 1.00 0.00 H new ATOM 0 HD11 ILE A 23 11.429 1.319 2.169 1.00 0.00 H new ATOM 0 HD12 ILE A 23 11.593 1.053 0.417 1.00 0.00 H new ATOM 0 HD13 ILE A 23 10.901 -0.220 1.449 1.00 0.00 H new