USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 164 hydrogens (5 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 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0494 USER MOD Single : A 13 GLN : amide:sc= -0.731 K(o=-0.73,f=-2!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 16.647 1.944 -16.693 1.00 0.00 C HETATM 2 O ACE A 1 16.658 3.056 -17.187 1.00 0.00 O HETATM 3 CH3 ACE A 1 16.785 0.692 -17.562 1.00 0.00 C HETATM 0 H1 ACE A 1 17.669 0.132 -17.256 1.00 0.00 H new HETATM 0 H2 ACE A 1 15.900 0.067 -17.443 1.00 0.00 H new HETATM 0 H3 ACE A 1 16.885 0.984 -18.607 1.00 0.00 H new ATOM 7 N GLY A 2 16.517 1.767 -15.404 1.00 0.00 N ATOM 8 CA GLY A 2 16.377 2.940 -14.491 1.00 0.00 C ATOM 9 C GLY A 2 17.087 2.645 -13.170 1.00 0.00 C ATOM 10 O GLY A 2 16.487 2.153 -12.231 1.00 0.00 O ATOM 0 H GLY A 2 16.502 0.857 -14.943 1.00 0.00 H new ATOM 0 HA2 GLY A 2 16.804 3.829 -14.955 1.00 0.00 H new ATOM 0 HA3 GLY A 2 15.323 3.150 -14.311 1.00 0.00 H new ATOM 14 N VAL A 3 18.359 2.940 -13.091 1.00 0.00 N ATOM 15 CA VAL A 3 19.118 2.681 -11.833 1.00 0.00 C ATOM 16 C VAL A 3 18.748 3.732 -10.783 1.00 0.00 C ATOM 17 O VAL A 3 18.817 3.482 -9.595 1.00 0.00 O ATOM 18 CB VAL A 3 20.619 2.749 -12.116 1.00 0.00 C ATOM 19 CG1 VAL A 3 21.393 2.319 -10.869 1.00 0.00 C ATOM 20 CG2 VAL A 3 20.963 1.813 -13.278 1.00 0.00 C ATOM 0 H VAL A 3 18.906 3.351 -13.848 1.00 0.00 H new ATOM 0 HA VAL A 3 18.864 1.690 -11.458 1.00 0.00 H new ATOM 0 HB VAL A 3 20.893 3.771 -12.379 1.00 0.00 H new ATOM 0 HG11 VAL A 3 22.463 2.367 -11.070 1.00 0.00 H new ATOM 0 HG12 VAL A 3 21.149 2.985 -10.042 1.00 0.00 H new ATOM 0 HG13 VAL A 3 21.119 1.297 -10.605 1.00 0.00 H new ATOM 0 HG21 VAL A 3 22.033 1.862 -13.480 1.00 0.00 H new ATOM 0 HG22 VAL A 3 20.689 0.791 -13.015 1.00 0.00 H new ATOM 0 HG23 VAL A 3 20.412 2.119 -14.167 1.00 0.00 H new ATOM 30 N SER A 4 18.362 4.907 -11.214 1.00 0.00 N ATOM 31 CA SER A 4 17.990 5.982 -10.248 1.00 0.00 C ATOM 32 C SER A 4 16.771 5.544 -9.432 1.00 0.00 C ATOM 33 O SER A 4 16.833 5.435 -8.222 1.00 0.00 O ATOM 34 CB SER A 4 17.655 7.260 -11.016 1.00 0.00 C ATOM 35 OG SER A 4 18.782 7.656 -11.786 1.00 0.00 O ATOM 0 H SER A 4 18.289 5.167 -12.197 1.00 0.00 H new ATOM 0 HA SER A 4 18.827 6.168 -9.574 1.00 0.00 H new ATOM 0 HB2 SER A 4 16.797 7.092 -11.667 1.00 0.00 H new ATOM 0 HB3 SER A 4 17.378 8.053 -10.321 1.00 0.00 H new ATOM 0 HG SER A 4 18.569 8.475 -12.281 1.00 0.00 H new ATOM 41 N GLU A 5 15.663 5.299 -10.086 1.00 0.00 N ATOM 42 CA GLU A 5 14.432 4.875 -9.354 1.00 0.00 C ATOM 43 C GLU A 5 14.688 3.549 -8.629 1.00 0.00 C ATOM 44 O GLU A 5 14.137 3.295 -7.574 1.00 0.00 O ATOM 45 CB GLU A 5 13.281 4.705 -10.351 1.00 0.00 C ATOM 46 CG GLU A 5 13.669 3.686 -11.427 1.00 0.00 C ATOM 47 CD GLU A 5 12.994 4.058 -12.748 1.00 0.00 C ATOM 48 OE1 GLU A 5 13.262 5.140 -13.244 1.00 0.00 O ATOM 49 OE2 GLU A 5 12.220 3.254 -13.243 1.00 0.00 O ATOM 0 H GLU A 5 15.559 5.375 -11.098 1.00 0.00 H new ATOM 0 HA GLU A 5 14.168 5.636 -8.620 1.00 0.00 H new ATOM 0 HB2 GLU A 5 12.383 4.373 -9.830 1.00 0.00 H new ATOM 0 HB3 GLU A 5 13.045 5.663 -10.814 1.00 0.00 H new ATOM 0 HG2 GLU A 5 14.752 3.667 -11.552 1.00 0.00 H new ATOM 0 HG3 GLU A 5 13.366 2.685 -11.121 1.00 0.00 H new ATOM 56 N LEU A 6 15.516 2.705 -9.190 1.00 0.00 N ATOM 57 CA LEU A 6 15.810 1.394 -8.539 1.00 0.00 C ATOM 58 C LEU A 6 16.515 1.632 -7.202 1.00 0.00 C ATOM 59 O LEU A 6 16.362 0.867 -6.268 1.00 0.00 O ATOM 60 CB LEU A 6 16.713 0.560 -9.450 1.00 0.00 C ATOM 61 CG LEU A 6 16.757 -0.881 -8.938 1.00 0.00 C ATOM 62 CD1 LEU A 6 15.417 -1.562 -9.218 1.00 0.00 C ATOM 63 CD2 LEU A 6 17.875 -1.644 -9.652 1.00 0.00 C ATOM 0 H LEU A 6 16.002 2.868 -10.072 1.00 0.00 H new ATOM 0 HA LEU A 6 14.876 0.860 -8.367 1.00 0.00 H new ATOM 0 HB2 LEU A 6 16.337 0.583 -10.473 1.00 0.00 H new ATOM 0 HB3 LEU A 6 17.718 0.982 -9.470 1.00 0.00 H new ATOM 0 HG LEU A 6 16.947 -0.879 -7.865 1.00 0.00 H new ATOM 0 HD11 LEU A 6 15.448 -2.589 -8.854 1.00 0.00 H new ATOM 0 HD12 LEU A 6 14.620 -1.020 -8.709 1.00 0.00 H new ATOM 0 HD13 LEU A 6 15.227 -1.564 -10.291 1.00 0.00 H new ATOM 0 HD21 LEU A 6 17.906 -2.671 -9.287 1.00 0.00 H new ATOM 0 HD22 LEU A 6 17.686 -1.646 -10.725 1.00 0.00 H new ATOM 0 HD23 LEU A 6 18.831 -1.159 -9.453 1.00 0.00 H new ATOM 75 N LEU A 7 17.287 2.685 -7.107 1.00 0.00 N ATOM 76 CA LEU A 7 18.006 2.979 -5.833 1.00 0.00 C ATOM 77 C LEU A 7 17.005 3.486 -4.790 1.00 0.00 C ATOM 78 O LEU A 7 17.147 3.234 -3.610 1.00 0.00 O ATOM 79 CB LEU A 7 19.080 4.049 -6.088 1.00 0.00 C ATOM 80 CG LEU A 7 20.468 3.467 -5.808 1.00 0.00 C ATOM 81 CD1 LEU A 7 21.541 4.429 -6.321 1.00 0.00 C ATOM 82 CD2 LEU A 7 20.642 3.268 -4.301 1.00 0.00 C ATOM 0 H LEU A 7 17.450 3.354 -7.859 1.00 0.00 H new ATOM 0 HA LEU A 7 18.483 2.072 -5.463 1.00 0.00 H new ATOM 0 HB2 LEU A 7 19.023 4.397 -7.120 1.00 0.00 H new ATOM 0 HB3 LEU A 7 18.903 4.915 -5.450 1.00 0.00 H new ATOM 0 HG LEU A 7 20.568 2.508 -6.317 1.00 0.00 H new ATOM 0 HD11 LEU A 7 22.528 4.013 -6.121 1.00 0.00 H new ATOM 0 HD12 LEU A 7 21.418 4.572 -7.395 1.00 0.00 H new ATOM 0 HD13 LEU A 7 21.442 5.389 -5.814 1.00 0.00 H new ATOM 0 HD21 LEU A 7 21.630 2.854 -4.100 1.00 0.00 H new ATOM 0 HD22 LEU A 7 20.541 4.227 -3.793 1.00 0.00 H new ATOM 0 HD23 LEU A 7 19.879 2.581 -3.934 1.00 0.00 H new ATOM 94 N ILE A 8 15.997 4.198 -5.225 1.00 0.00 N ATOM 95 CA ILE A 8 14.981 4.726 -4.267 1.00 0.00 C ATOM 96 C ILE A 8 14.154 3.564 -3.714 1.00 0.00 C ATOM 97 O ILE A 8 13.700 3.597 -2.586 1.00 0.00 O ATOM 98 CB ILE A 8 14.064 5.715 -4.989 1.00 0.00 C ATOM 99 CG1 ILE A 8 14.914 6.806 -5.646 1.00 0.00 C ATOM 100 CG2 ILE A 8 13.105 6.353 -3.981 1.00 0.00 C ATOM 101 CD1 ILE A 8 14.016 7.723 -6.477 1.00 0.00 C ATOM 0 H ILE A 8 15.834 4.436 -6.203 1.00 0.00 H new ATOM 0 HA ILE A 8 15.483 5.236 -3.445 1.00 0.00 H new ATOM 0 HB ILE A 8 13.490 5.190 -5.752 1.00 0.00 H new ATOM 0 HG12 ILE A 8 15.435 7.384 -4.883 1.00 0.00 H new ATOM 0 HG13 ILE A 8 15.677 6.355 -6.280 1.00 0.00 H new ATOM 0 HG21 ILE A 8 12.452 7.058 -4.496 1.00 0.00 H new ATOM 0 HG22 ILE A 8 12.502 5.576 -3.511 1.00 0.00 H new ATOM 0 HG23 ILE A 8 13.677 6.880 -3.218 1.00 0.00 H new ATOM 0 HD11 ILE A 8 14.622 8.499 -6.944 1.00 0.00 H new ATOM 0 HD12 ILE A 8 13.515 7.139 -7.249 1.00 0.00 H new ATOM 0 HD13 ILE A 8 13.270 8.185 -5.830 1.00 0.00 H new ATOM 113 N SER A 9 13.957 2.537 -4.502 1.00 0.00 N ATOM 114 CA SER A 9 13.161 1.365 -4.032 1.00 0.00 C ATOM 115 C SER A 9 13.931 0.636 -2.928 1.00 0.00 C ATOM 116 O SER A 9 13.430 0.439 -1.837 1.00 0.00 O ATOM 117 CB SER A 9 12.921 0.410 -5.200 1.00 0.00 C ATOM 118 OG SER A 9 11.970 0.984 -6.089 1.00 0.00 O ATOM 0 H SER A 9 14.315 2.461 -5.454 1.00 0.00 H new ATOM 0 HA SER A 9 12.203 1.709 -3.642 1.00 0.00 H new ATOM 0 HB2 SER A 9 13.857 0.217 -5.725 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.558 -0.550 -4.832 1.00 0.00 H new ATOM 0 HG SER A 9 11.815 0.374 -6.840 1.00 0.00 H new ATOM 124 N THR A 10 15.145 0.236 -3.209 1.00 0.00 N ATOM 125 CA THR A 10 15.957 -0.484 -2.183 1.00 0.00 C ATOM 126 C THR A 10 16.209 0.432 -0.982 1.00 0.00 C ATOM 127 O THR A 10 16.435 -0.032 0.120 1.00 0.00 O ATOM 128 CB THR A 10 17.298 -0.902 -2.793 1.00 0.00 C ATOM 129 OG1 THR A 10 17.118 -1.200 -4.170 1.00 0.00 O ATOM 130 CG2 THR A 10 17.824 -2.141 -2.065 1.00 0.00 C ATOM 0 H THR A 10 15.609 0.377 -4.106 1.00 0.00 H new ATOM 0 HA THR A 10 15.413 -1.369 -1.853 1.00 0.00 H new ATOM 0 HB THR A 10 18.016 -0.088 -2.689 1.00 0.00 H new ATOM 0 HG1 THR A 10 17.976 -1.466 -4.562 1.00 0.00 H new ATOM 0 HG21 THR A 10 18.779 -2.440 -2.498 1.00 0.00 H new ATOM 0 HG22 THR A 10 17.961 -1.911 -1.008 1.00 0.00 H new ATOM 0 HG23 THR A 10 17.107 -2.956 -2.169 1.00 0.00 H new ATOM 138 N ALA A 11 16.176 1.727 -1.183 1.00 0.00 N ATOM 139 CA ALA A 11 16.416 2.672 -0.053 1.00 0.00 C ATOM 140 C ALA A 11 15.297 2.531 0.982 1.00 0.00 C ATOM 141 O ALA A 11 15.545 2.497 2.172 1.00 0.00 O ATOM 142 CB ALA A 11 16.440 4.106 -0.586 1.00 0.00 C ATOM 0 H ALA A 11 15.993 2.169 -2.084 1.00 0.00 H new ATOM 0 HA ALA A 11 17.372 2.441 0.416 1.00 0.00 H new ATOM 0 HB1 ALA A 11 16.615 4.798 0.238 1.00 0.00 H new ATOM 0 HB2 ALA A 11 17.238 4.208 -1.321 1.00 0.00 H new ATOM 0 HB3 ALA A 11 15.483 4.336 -1.055 1.00 0.00 H new ATOM 148 N VAL A 12 14.069 2.449 0.537 1.00 0.00 N ATOM 149 CA VAL A 12 12.926 2.314 1.490 1.00 0.00 C ATOM 150 C VAL A 12 13.070 1.008 2.279 1.00 0.00 C ATOM 151 O VAL A 12 13.047 1.002 3.496 1.00 0.00 O ATOM 152 CB VAL A 12 11.607 2.295 0.709 1.00 0.00 C ATOM 153 CG1 VAL A 12 10.431 2.268 1.688 1.00 0.00 C ATOM 154 CG2 VAL A 12 11.511 3.549 -0.166 1.00 0.00 C ATOM 0 H VAL A 12 13.808 2.470 -0.449 1.00 0.00 H new ATOM 0 HA VAL A 12 12.928 3.158 2.180 1.00 0.00 H new ATOM 0 HB VAL A 12 11.575 1.407 0.078 1.00 0.00 H new ATOM 0 HG11 VAL A 12 9.494 2.255 1.131 1.00 0.00 H new ATOM 0 HG12 VAL A 12 10.496 1.375 2.310 1.00 0.00 H new ATOM 0 HG13 VAL A 12 10.464 3.155 2.321 1.00 0.00 H new ATOM 0 HG21 VAL A 12 10.573 3.535 -0.721 1.00 0.00 H new ATOM 0 HG22 VAL A 12 11.545 4.437 0.465 1.00 0.00 H new ATOM 0 HG23 VAL A 12 12.346 3.569 -0.866 1.00 0.00 H new ATOM 164 N GLN A 13 13.215 -0.096 1.590 1.00 0.00 N ATOM 165 CA GLN A 13 13.359 -1.409 2.288 1.00 0.00 C ATOM 166 C GLN A 13 14.611 -1.395 3.177 1.00 0.00 C ATOM 167 O GLN A 13 14.716 -2.159 4.118 1.00 0.00 O ATOM 168 CB GLN A 13 13.475 -2.527 1.240 1.00 0.00 C ATOM 169 CG GLN A 13 12.377 -3.571 1.467 1.00 0.00 C ATOM 170 CD GLN A 13 12.806 -4.528 2.580 1.00 0.00 C ATOM 171 OE1 GLN A 13 13.154 -4.102 3.662 1.00 0.00 O ATOM 172 NE2 GLN A 13 12.794 -5.814 2.358 1.00 0.00 N ATOM 0 H GLN A 13 13.240 -0.144 0.571 1.00 0.00 H new ATOM 0 HA GLN A 13 12.485 -1.586 2.915 1.00 0.00 H new ATOM 0 HB2 GLN A 13 13.389 -2.108 0.237 1.00 0.00 H new ATOM 0 HB3 GLN A 13 14.456 -2.998 1.305 1.00 0.00 H new ATOM 0 HG2 GLN A 13 11.442 -3.079 1.736 1.00 0.00 H new ATOM 0 HG3 GLN A 13 12.192 -4.126 0.547 1.00 0.00 H new ATOM 0 HE21 GLN A 13 12.502 -6.172 1.449 1.00 0.00 H new ATOM 0 HE22 GLN A 13 13.077 -6.461 3.094 1.00 0.00 H new ATOM 181 N GLY A 14 15.560 -0.538 2.886 1.00 0.00 N ATOM 182 CA GLY A 14 16.803 -0.478 3.711 1.00 0.00 C ATOM 183 C GLY A 14 16.492 0.153 5.069 1.00 0.00 C ATOM 184 O GLY A 14 17.076 -0.203 6.075 1.00 0.00 O ATOM 0 H GLY A 14 15.525 0.123 2.110 1.00 0.00 H new ATOM 0 HA2 GLY A 14 17.208 -1.481 3.849 1.00 0.00 H new ATOM 0 HA3 GLY A 14 17.566 0.105 3.195 1.00 0.00 H new ATOM 188 N ILE A 15 15.575 1.088 5.105 1.00 0.00 N ATOM 189 CA ILE A 15 15.221 1.744 6.397 1.00 0.00 C ATOM 190 C ILE A 15 14.530 0.727 7.308 1.00 0.00 C ATOM 191 O ILE A 15 14.833 0.628 8.482 1.00 0.00 O ATOM 192 CB ILE A 15 14.278 2.923 6.136 1.00 0.00 C ATOM 193 CG1 ILE A 15 14.908 3.881 5.112 1.00 0.00 C ATOM 194 CG2 ILE A 15 14.014 3.671 7.448 1.00 0.00 C ATOM 195 CD1 ILE A 15 16.243 4.425 5.638 1.00 0.00 C ATOM 0 H ILE A 15 15.057 1.424 4.293 1.00 0.00 H new ATOM 0 HA ILE A 15 16.128 2.110 6.879 1.00 0.00 H new ATOM 0 HB ILE A 15 13.336 2.546 5.738 1.00 0.00 H new ATOM 0 HG12 ILE A 15 15.067 3.360 4.168 1.00 0.00 H new ATOM 0 HG13 ILE A 15 14.226 4.707 4.910 1.00 0.00 H new ATOM 0 HG21 ILE A 15 13.343 4.509 7.260 1.00 0.00 H new ATOM 0 HG22 ILE A 15 13.555 2.993 8.167 1.00 0.00 H new ATOM 0 HG23 ILE A 15 14.956 4.043 7.850 1.00 0.00 H new ATOM 0 HD11 ILE A 15 16.676 5.102 4.901 1.00 0.00 H new ATOM 0 HD12 ILE A 15 16.074 4.964 6.570 1.00 0.00 H new ATOM 0 HD13 ILE A 15 16.928 3.597 5.817 1.00 0.00 H new ATOM 207 N LEU A 16 13.604 -0.028 6.771 1.00 0.00 N ATOM 208 CA LEU A 16 12.887 -1.044 7.597 1.00 0.00 C ATOM 209 C LEU A 16 13.879 -2.107 8.074 1.00 0.00 C ATOM 210 O LEU A 16 13.789 -2.599 9.182 1.00 0.00 O ATOM 211 CB LEU A 16 11.794 -1.708 6.757 1.00 0.00 C ATOM 212 CG LEU A 16 10.488 -0.929 6.910 1.00 0.00 C ATOM 213 CD1 LEU A 16 10.639 0.453 6.271 1.00 0.00 C ATOM 214 CD2 LEU A 16 9.358 -1.690 6.214 1.00 0.00 C ATOM 0 H LEU A 16 13.314 0.017 5.794 1.00 0.00 H new ATOM 0 HA LEU A 16 12.435 -0.555 8.460 1.00 0.00 H new ATOM 0 HB2 LEU A 16 12.093 -1.736 5.709 1.00 0.00 H new ATOM 0 HB3 LEU A 16 11.653 -2.741 7.076 1.00 0.00 H new ATOM 0 HG LEU A 16 10.254 -0.816 7.969 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.707 1.008 6.380 1.00 0.00 H new ATOM 0 HD12 LEU A 16 11.445 0.996 6.765 1.00 0.00 H new ATOM 0 HD13 LEU A 16 10.872 0.341 5.212 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.426 -1.136 6.322 1.00 0.00 H new ATOM 0 HD22 LEU A 16 9.593 -1.802 5.156 1.00 0.00 H new ATOM 0 HD23 LEU A 16 9.249 -2.675 6.668 1.00 0.00 H new ATOM 226 N PHE A 17 14.823 -2.464 7.240 1.00 0.00 N ATOM 227 CA PHE A 17 15.828 -3.496 7.633 1.00 0.00 C ATOM 228 C PHE A 17 16.880 -2.879 8.567 1.00 0.00 C ATOM 229 O PHE A 17 17.596 -3.587 9.250 1.00 0.00 O ATOM 230 CB PHE A 17 16.513 -4.042 6.372 1.00 0.00 C ATOM 231 CG PHE A 17 16.593 -5.550 6.441 1.00 0.00 C ATOM 232 CD1 PHE A 17 17.619 -6.165 7.170 1.00 0.00 C ATOM 233 CD2 PHE A 17 15.640 -6.332 5.778 1.00 0.00 C ATOM 234 CE1 PHE A 17 17.692 -7.562 7.233 1.00 0.00 C ATOM 235 CE2 PHE A 17 15.713 -7.729 5.841 1.00 0.00 C ATOM 236 CZ PHE A 17 16.738 -8.344 6.570 1.00 0.00 C ATOM 0 H PHE A 17 14.941 -2.083 6.301 1.00 0.00 H new ATOM 0 HA PHE A 17 15.324 -4.308 8.158 1.00 0.00 H new ATOM 0 HB2 PHE A 17 15.956 -3.739 5.485 1.00 0.00 H new ATOM 0 HB3 PHE A 17 17.514 -3.620 6.280 1.00 0.00 H new ATOM 0 HD1 PHE A 17 18.353 -5.562 7.683 1.00 0.00 H new ATOM 0 HD2 PHE A 17 14.848 -5.858 5.218 1.00 0.00 H new ATOM 0 HE1 PHE A 17 18.484 -8.036 7.793 1.00 0.00 H new ATOM 0 HE2 PHE A 17 14.979 -8.332 5.327 1.00 0.00 H new ATOM 0 HZ PHE A 17 16.793 -9.421 6.621 1.00 0.00 H new ATOM 246 N ALA A 18 16.980 -1.571 8.603 1.00 0.00 N ATOM 247 CA ALA A 18 17.986 -0.918 9.493 1.00 0.00 C ATOM 248 C ALA A 18 17.504 -0.985 10.944 1.00 0.00 C ATOM 249 O ALA A 18 18.205 -1.464 11.817 1.00 0.00 O ATOM 250 CB ALA A 18 18.155 0.546 9.078 1.00 0.00 C ATOM 0 H ALA A 18 16.408 -0.930 8.054 1.00 0.00 H new ATOM 0 HA ALA A 18 18.941 -1.435 9.405 1.00 0.00 H new ATOM 0 HB1 ALA A 18 18.889 1.025 9.726 1.00 0.00 H new ATOM 0 HB2 ALA A 18 18.497 0.594 8.044 1.00 0.00 H new ATOM 0 HB3 ALA A 18 17.199 1.062 9.168 1.00 0.00 H new ATOM 256 N LEU A 19 16.313 -0.507 11.207 1.00 0.00 N ATOM 257 CA LEU A 19 15.779 -0.538 12.601 1.00 0.00 C ATOM 258 C LEU A 19 15.633 -1.990 13.064 1.00 0.00 C ATOM 259 O LEU A 19 15.792 -2.295 14.230 1.00 0.00 O ATOM 260 CB LEU A 19 14.414 0.155 12.643 1.00 0.00 C ATOM 261 CG LEU A 19 13.465 -0.501 11.632 1.00 0.00 C ATOM 262 CD1 LEU A 19 12.549 -1.493 12.354 1.00 0.00 C ATOM 263 CD2 LEU A 19 12.610 0.576 10.958 1.00 0.00 C ATOM 0 H LEU A 19 15.687 -0.096 10.514 1.00 0.00 H new ATOM 0 HA LEU A 19 16.470 -0.016 13.264 1.00 0.00 H new ATOM 0 HB2 LEU A 19 13.993 0.088 13.646 1.00 0.00 H new ATOM 0 HB3 LEU A 19 14.527 1.215 12.414 1.00 0.00 H new ATOM 0 HG LEU A 19 14.051 -1.028 10.879 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.876 -1.958 11.633 1.00 0.00 H new ATOM 0 HD12 LEU A 19 13.153 -2.263 12.835 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.965 -0.966 13.109 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.936 0.109 10.240 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.027 1.103 11.713 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.258 1.284 10.441 1.00 0.00 H new ATOM 275 N LEU A 20 15.331 -2.884 12.157 1.00 0.00 N ATOM 276 CA LEU A 20 15.172 -4.320 12.537 1.00 0.00 C ATOM 277 C LEU A 20 16.552 -4.937 12.783 1.00 0.00 C ATOM 278 O LEU A 20 16.699 -5.848 13.575 1.00 0.00 O ATOM 279 CB LEU A 20 14.467 -5.073 11.403 1.00 0.00 C ATOM 280 CG LEU A 20 12.982 -5.234 11.738 1.00 0.00 C ATOM 281 CD1 LEU A 20 12.191 -5.479 10.452 1.00 0.00 C ATOM 282 CD2 LEU A 20 12.800 -6.422 12.684 1.00 0.00 C ATOM 0 H LEU A 20 15.187 -2.681 11.168 1.00 0.00 H new ATOM 0 HA LEU A 20 14.575 -4.393 13.446 1.00 0.00 H new ATOM 0 HB2 LEU A 20 14.582 -4.529 10.465 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.926 -6.051 11.262 1.00 0.00 H new ATOM 0 HG LEU A 20 12.618 -4.326 12.219 1.00 0.00 H new ATOM 0 HD11 LEU A 20 11.134 -5.594 10.691 1.00 0.00 H new ATOM 0 HD12 LEU A 20 12.321 -4.632 9.778 1.00 0.00 H new ATOM 0 HD13 LEU A 20 12.554 -6.386 9.969 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.743 -6.538 12.923 1.00 0.00 H new ATOM 0 HD22 LEU A 20 13.165 -7.330 12.203 1.00 0.00 H new ATOM 0 HD23 LEU A 20 13.363 -6.246 13.601 1.00 0.00 H new ATOM 294 N GLY A 21 17.561 -4.445 12.109 1.00 0.00 N ATOM 295 CA GLY A 21 18.934 -4.998 12.296 1.00 0.00 C ATOM 296 C GLY A 21 19.899 -3.865 12.647 1.00 0.00 C ATOM 297 O GLY A 21 20.944 -3.721 12.040 1.00 0.00 O ATOM 0 H GLY A 21 17.491 -3.682 11.436 1.00 0.00 H new ATOM 0 HA2 GLY A 21 18.931 -5.746 13.089 1.00 0.00 H new ATOM 0 HA3 GLY A 21 19.262 -5.500 11.386 1.00 0.00 H new ATOM 301 N ALA A 22 19.556 -3.062 13.622 1.00 0.00 N ATOM 302 CA ALA A 22 20.450 -1.936 14.020 1.00 0.00 C ATOM 303 C ALA A 22 21.762 -2.498 14.570 1.00 0.00 C ATOM 304 O ALA A 22 21.874 -3.680 14.827 1.00 0.00 O ATOM 305 CB ALA A 22 19.763 -1.095 15.098 1.00 0.00 C ATOM 0 H ALA A 22 18.693 -3.139 14.160 1.00 0.00 H new ATOM 0 HA ALA A 22 20.658 -1.312 13.151 1.00 0.00 H new ATOM 0 HB1 ALA A 22 20.416 -0.272 15.389 1.00 0.00 H new ATOM 0 HB2 ALA A 22 18.828 -0.695 14.706 1.00 0.00 H new ATOM 0 HB3 ALA A 22 19.555 -1.718 15.968 1.00 0.00 H new HETATM 311 N NH2 A 23 22.771 -1.694 14.762 1.00 0.00 N TER 314 NH2 A 23