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 69:sc= 0.563 USER MOD Single : A 13 GLN : amide:sc=-0.00632 X(o=-0.0063,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 13.783 1.125 -15.357 1.00 0.00 C HETATM 2 O ACE A 1 13.151 0.085 -15.355 1.00 0.00 O HETATM 3 CH3 ACE A 1 13.475 2.235 -16.364 1.00 0.00 C HETATM 0 H1 ACE A 1 13.192 3.142 -15.830 1.00 0.00 H new HETATM 0 H2 ACE A 1 14.359 2.431 -16.971 1.00 0.00 H new HETATM 0 H3 ACE A 1 12.654 1.923 -17.009 1.00 0.00 H new ATOM 7 N GLY A 2 14.750 1.341 -14.501 1.00 0.00 N ATOM 8 CA GLY A 2 15.106 0.303 -13.488 1.00 0.00 C ATOM 9 C GLY A 2 16.239 0.821 -12.601 1.00 0.00 C ATOM 10 O GLY A 2 16.256 0.593 -11.406 1.00 0.00 O ATOM 0 H GLY A 2 15.309 2.193 -14.461 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.235 0.061 -12.879 1.00 0.00 H new ATOM 0 HA3 GLY A 2 15.412 -0.617 -13.987 1.00 0.00 H new ATOM 14 N VAL A 3 17.185 1.518 -13.180 1.00 0.00 N ATOM 15 CA VAL A 3 18.323 2.056 -12.379 1.00 0.00 C ATOM 16 C VAL A 3 17.795 3.102 -11.388 1.00 0.00 C ATOM 17 O VAL A 3 18.320 3.260 -10.302 1.00 0.00 O ATOM 18 CB VAL A 3 19.356 2.688 -13.327 1.00 0.00 C ATOM 19 CG1 VAL A 3 18.710 3.829 -14.118 1.00 0.00 C ATOM 20 CG2 VAL A 3 20.539 3.232 -12.519 1.00 0.00 C ATOM 0 H VAL A 3 17.217 1.737 -14.176 1.00 0.00 H new ATOM 0 HA VAL A 3 18.801 1.251 -11.821 1.00 0.00 H new ATOM 0 HB VAL A 3 19.712 1.926 -14.020 1.00 0.00 H new ATOM 0 HG11 VAL A 3 19.448 4.271 -14.787 1.00 0.00 H new ATOM 0 HG12 VAL A 3 17.877 3.440 -14.703 1.00 0.00 H new ATOM 0 HG13 VAL A 3 18.345 4.589 -13.427 1.00 0.00 H new ATOM 0 HG21 VAL A 3 21.267 3.678 -13.196 1.00 0.00 H new ATOM 0 HG22 VAL A 3 20.184 3.988 -11.818 1.00 0.00 H new ATOM 0 HG23 VAL A 3 21.008 2.417 -11.967 1.00 0.00 H new ATOM 30 N SER A 4 16.761 3.814 -11.759 1.00 0.00 N ATOM 31 CA SER A 4 16.192 4.850 -10.848 1.00 0.00 C ATOM 32 C SER A 4 15.524 4.166 -9.652 1.00 0.00 C ATOM 33 O SER A 4 15.797 4.490 -8.511 1.00 0.00 O ATOM 34 CB SER A 4 15.153 5.679 -11.605 1.00 0.00 C ATOM 35 OG SER A 4 15.799 6.777 -12.236 1.00 0.00 O ATOM 0 H SER A 4 16.286 3.721 -12.657 1.00 0.00 H new ATOM 0 HA SER A 4 16.991 5.502 -10.495 1.00 0.00 H new ATOM 0 HB2 SER A 4 14.650 5.061 -12.349 1.00 0.00 H new ATOM 0 HB3 SER A 4 14.387 6.038 -10.918 1.00 0.00 H new ATOM 0 HG SER A 4 15.137 7.310 -12.724 1.00 0.00 H new ATOM 41 N GLU A 5 14.653 3.225 -9.908 1.00 0.00 N ATOM 42 CA GLU A 5 13.960 2.512 -8.794 1.00 0.00 C ATOM 43 C GLU A 5 14.967 1.674 -7.992 1.00 0.00 C ATOM 44 O GLU A 5 14.686 1.262 -6.883 1.00 0.00 O ATOM 45 CB GLU A 5 12.884 1.591 -9.373 1.00 0.00 C ATOM 46 CG GLU A 5 11.704 2.430 -9.867 1.00 0.00 C ATOM 47 CD GLU A 5 11.918 2.796 -11.337 1.00 0.00 C ATOM 48 OE1 GLU A 5 11.737 1.927 -12.175 1.00 0.00 O ATOM 49 OE2 GLU A 5 12.257 3.938 -11.600 1.00 0.00 O ATOM 0 H GLU A 5 14.391 2.918 -10.845 1.00 0.00 H new ATOM 0 HA GLU A 5 13.503 3.248 -8.133 1.00 0.00 H new ATOM 0 HB2 GLU A 5 13.296 1.005 -10.194 1.00 0.00 H new ATOM 0 HB3 GLU A 5 12.549 0.884 -8.614 1.00 0.00 H new ATOM 0 HG2 GLU A 5 10.774 1.873 -9.752 1.00 0.00 H new ATOM 0 HG3 GLU A 5 11.610 3.334 -9.266 1.00 0.00 H new ATOM 56 N LEU A 6 16.132 1.416 -8.540 1.00 0.00 N ATOM 57 CA LEU A 6 17.147 0.605 -7.805 1.00 0.00 C ATOM 58 C LEU A 6 17.705 1.421 -6.632 1.00 0.00 C ATOM 59 O LEU A 6 17.642 1.004 -5.491 1.00 0.00 O ATOM 60 CB LEU A 6 18.288 0.230 -8.764 1.00 0.00 C ATOM 61 CG LEU A 6 18.268 -1.277 -9.036 1.00 0.00 C ATOM 62 CD1 LEU A 6 18.750 -1.546 -10.463 1.00 0.00 C ATOM 63 CD2 LEU A 6 19.194 -1.984 -8.044 1.00 0.00 C ATOM 0 H LEU A 6 16.421 1.734 -9.465 1.00 0.00 H new ATOM 0 HA LEU A 6 16.682 -0.303 -7.421 1.00 0.00 H new ATOM 0 HB2 LEU A 6 18.183 0.778 -9.700 1.00 0.00 H new ATOM 0 HB3 LEU A 6 19.247 0.517 -8.332 1.00 0.00 H new ATOM 0 HG LEU A 6 17.252 -1.654 -8.920 1.00 0.00 H new ATOM 0 HD11 LEU A 6 18.736 -2.619 -10.656 1.00 0.00 H new ATOM 0 HD12 LEU A 6 18.092 -1.041 -11.170 1.00 0.00 H new ATOM 0 HD13 LEU A 6 19.766 -1.170 -10.581 1.00 0.00 H new ATOM 0 HD21 LEU A 6 19.181 -3.057 -8.236 1.00 0.00 H new ATOM 0 HD22 LEU A 6 20.210 -1.606 -8.162 1.00 0.00 H new ATOM 0 HD23 LEU A 6 18.851 -1.793 -7.027 1.00 0.00 H new ATOM 75 N LEU A 7 18.255 2.575 -6.910 1.00 0.00 N ATOM 76 CA LEU A 7 18.828 3.424 -5.822 1.00 0.00 C ATOM 77 C LEU A 7 17.724 3.831 -4.843 1.00 0.00 C ATOM 78 O LEU A 7 17.906 3.794 -3.640 1.00 0.00 O ATOM 79 CB LEU A 7 19.451 4.681 -6.434 1.00 0.00 C ATOM 80 CG LEU A 7 20.945 4.450 -6.668 1.00 0.00 C ATOM 81 CD1 LEU A 7 21.479 5.506 -7.636 1.00 0.00 C ATOM 82 CD2 LEU A 7 21.692 4.559 -5.335 1.00 0.00 C ATOM 0 H LEU A 7 18.332 2.968 -7.848 1.00 0.00 H new ATOM 0 HA LEU A 7 19.591 2.857 -5.288 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.958 4.922 -7.376 1.00 0.00 H new ATOM 0 HB3 LEU A 7 19.304 5.533 -5.770 1.00 0.00 H new ATOM 0 HG LEU A 7 21.097 3.457 -7.092 1.00 0.00 H new ATOM 0 HD11 LEU A 7 22.544 5.342 -7.803 1.00 0.00 H new ATOM 0 HD12 LEU A 7 20.947 5.432 -8.585 1.00 0.00 H new ATOM 0 HD13 LEU A 7 21.327 6.498 -7.212 1.00 0.00 H new ATOM 0 HD21 LEU A 7 22.757 4.395 -5.500 1.00 0.00 H new ATOM 0 HD22 LEU A 7 21.539 5.552 -4.913 1.00 0.00 H new ATOM 0 HD23 LEU A 7 21.312 3.808 -4.643 1.00 0.00 H new ATOM 94 N ILE A 8 16.585 4.228 -5.349 1.00 0.00 N ATOM 95 CA ILE A 8 15.465 4.649 -4.455 1.00 0.00 C ATOM 96 C ILE A 8 14.915 3.438 -3.690 1.00 0.00 C ATOM 97 O ILE A 8 14.316 3.582 -2.641 1.00 0.00 O ATOM 98 CB ILE A 8 14.348 5.273 -5.297 1.00 0.00 C ATOM 99 CG1 ILE A 8 14.920 6.400 -6.176 1.00 0.00 C ATOM 100 CG2 ILE A 8 13.264 5.841 -4.375 1.00 0.00 C ATOM 101 CD1 ILE A 8 15.561 7.489 -5.304 1.00 0.00 C ATOM 0 H ILE A 8 16.382 4.279 -6.347 1.00 0.00 H new ATOM 0 HA ILE A 8 15.838 5.381 -3.738 1.00 0.00 H new ATOM 0 HB ILE A 8 13.914 4.505 -5.938 1.00 0.00 H new ATOM 0 HG12 ILE A 8 15.662 5.993 -6.863 1.00 0.00 H new ATOM 0 HG13 ILE A 8 14.126 6.833 -6.784 1.00 0.00 H new ATOM 0 HG21 ILE A 8 12.470 6.284 -4.976 1.00 0.00 H new ATOM 0 HG22 ILE A 8 12.851 5.040 -3.763 1.00 0.00 H new ATOM 0 HG23 ILE A 8 13.699 6.604 -3.729 1.00 0.00 H new ATOM 0 HD11 ILE A 8 15.960 8.278 -5.942 1.00 0.00 H new ATOM 0 HD12 ILE A 8 14.810 7.909 -4.635 1.00 0.00 H new ATOM 0 HD13 ILE A 8 16.369 7.055 -4.715 1.00 0.00 H new ATOM 113 N SER A 9 15.111 2.249 -4.205 1.00 0.00 N ATOM 114 CA SER A 9 14.598 1.032 -3.508 1.00 0.00 C ATOM 115 C SER A 9 15.562 0.636 -2.386 1.00 0.00 C ATOM 116 O SER A 9 15.165 0.049 -1.397 1.00 0.00 O ATOM 117 CB SER A 9 14.481 -0.119 -4.508 1.00 0.00 C ATOM 118 OG SER A 9 14.152 -1.315 -3.812 1.00 0.00 O ATOM 0 H SER A 9 15.605 2.070 -5.079 1.00 0.00 H new ATOM 0 HA SER A 9 13.617 1.247 -3.084 1.00 0.00 H new ATOM 0 HB2 SER A 9 13.715 0.106 -5.250 1.00 0.00 H new ATOM 0 HB3 SER A 9 15.420 -0.245 -5.047 1.00 0.00 H new ATOM 0 HG SER A 9 14.075 -2.054 -4.451 1.00 0.00 H new ATOM 124 N THR A 10 16.824 0.951 -2.534 1.00 0.00 N ATOM 125 CA THR A 10 17.820 0.594 -1.482 1.00 0.00 C ATOM 126 C THR A 10 17.712 1.577 -0.310 1.00 0.00 C ATOM 127 O THR A 10 18.039 1.247 0.814 1.00 0.00 O ATOM 128 CB THR A 10 19.230 0.662 -2.074 1.00 0.00 C ATOM 129 OG1 THR A 10 19.221 0.094 -3.376 1.00 0.00 O ATOM 130 CG2 THR A 10 20.198 -0.117 -1.183 1.00 0.00 C ATOM 0 H THR A 10 17.207 1.442 -3.342 1.00 0.00 H new ATOM 0 HA THR A 10 17.620 -0.416 -1.124 1.00 0.00 H new ATOM 0 HB THR A 10 19.551 1.702 -2.132 1.00 0.00 H new ATOM 0 HG1 THR A 10 18.714 0.673 -3.982 1.00 0.00 H new ATOM 0 HG21 THR A 10 21.201 -0.068 -1.606 1.00 0.00 H new ATOM 0 HG22 THR A 10 20.203 0.318 -0.184 1.00 0.00 H new ATOM 0 HG23 THR A 10 19.880 -1.158 -1.123 1.00 0.00 H new ATOM 138 N ALA A 11 17.260 2.780 -0.567 1.00 0.00 N ATOM 139 CA ALA A 11 17.134 3.788 0.528 1.00 0.00 C ATOM 140 C ALA A 11 15.902 3.475 1.382 1.00 0.00 C ATOM 141 O ALA A 11 15.969 3.455 2.596 1.00 0.00 O ATOM 142 CB ALA A 11 16.991 5.184 -0.081 1.00 0.00 C ATOM 0 H ALA A 11 16.973 3.107 -1.490 1.00 0.00 H new ATOM 0 HA ALA A 11 18.024 3.752 1.156 1.00 0.00 H new ATOM 0 HB1 ALA A 11 16.899 5.921 0.717 1.00 0.00 H new ATOM 0 HB2 ALA A 11 17.871 5.410 -0.684 1.00 0.00 H new ATOM 0 HB3 ALA A 11 16.102 5.217 -0.710 1.00 0.00 H new ATOM 148 N VAL A 12 14.778 3.235 0.755 1.00 0.00 N ATOM 149 CA VAL A 12 13.535 2.927 1.522 1.00 0.00 C ATOM 150 C VAL A 12 13.682 1.568 2.214 1.00 0.00 C ATOM 151 O VAL A 12 13.484 1.446 3.409 1.00 0.00 O ATOM 152 CB VAL A 12 12.339 2.888 0.567 1.00 0.00 C ATOM 153 CG1 VAL A 12 11.048 2.684 1.361 1.00 0.00 C ATOM 154 CG2 VAL A 12 12.255 4.211 -0.202 1.00 0.00 C ATOM 0 H VAL A 12 14.669 3.239 -0.259 1.00 0.00 H new ATOM 0 HA VAL A 12 13.374 3.700 2.273 1.00 0.00 H new ATOM 0 HB VAL A 12 12.468 2.063 -0.133 1.00 0.00 H new ATOM 0 HG11 VAL A 12 10.200 2.657 0.676 1.00 0.00 H new ATOM 0 HG12 VAL A 12 11.102 1.743 1.908 1.00 0.00 H new ATOM 0 HG13 VAL A 12 10.920 3.506 2.065 1.00 0.00 H new ATOM 0 HG21 VAL A 12 11.404 4.183 -0.882 1.00 0.00 H new ATOM 0 HG22 VAL A 12 12.131 5.034 0.502 1.00 0.00 H new ATOM 0 HG23 VAL A 12 13.171 4.358 -0.774 1.00 0.00 H new ATOM 164 N GLN A 13 14.024 0.548 1.470 1.00 0.00 N ATOM 165 CA GLN A 13 14.184 -0.809 2.070 1.00 0.00 C ATOM 166 C GLN A 13 15.321 -0.804 3.100 1.00 0.00 C ATOM 167 O GLN A 13 15.365 -1.636 3.985 1.00 0.00 O ATOM 168 CB GLN A 13 14.506 -1.817 0.964 1.00 0.00 C ATOM 169 CG GLN A 13 14.227 -3.234 1.467 1.00 0.00 C ATOM 170 CD GLN A 13 13.928 -4.149 0.278 1.00 0.00 C ATOM 171 OE1 GLN A 13 12.958 -4.879 0.287 1.00 0.00 O ATOM 172 NE2 GLN A 13 14.728 -4.141 -0.754 1.00 0.00 N ATOM 0 H GLN A 13 14.200 0.598 0.467 1.00 0.00 H new ATOM 0 HA GLN A 13 13.256 -1.088 2.568 1.00 0.00 H new ATOM 0 HB2 GLN A 13 13.903 -1.608 0.080 1.00 0.00 H new ATOM 0 HB3 GLN A 13 15.550 -1.725 0.666 1.00 0.00 H new ATOM 0 HG2 GLN A 13 15.087 -3.610 2.022 1.00 0.00 H new ATOM 0 HG3 GLN A 13 13.382 -3.227 2.155 1.00 0.00 H new ATOM 0 HE21 GLN A 13 15.543 -3.528 -0.763 1.00 0.00 H new ATOM 0 HE22 GLN A 13 14.538 -4.748 -1.552 1.00 0.00 H new ATOM 181 N GLY A 14 16.244 0.119 2.985 1.00 0.00 N ATOM 182 CA GLY A 14 17.382 0.173 3.952 1.00 0.00 C ATOM 183 C GLY A 14 16.884 0.637 5.323 1.00 0.00 C ATOM 184 O GLY A 14 17.359 0.183 6.348 1.00 0.00 O ATOM 0 H GLY A 14 16.258 0.838 2.262 1.00 0.00 H new ATOM 0 HA2 GLY A 14 17.844 -0.811 4.038 1.00 0.00 H new ATOM 0 HA3 GLY A 14 18.149 0.855 3.585 1.00 0.00 H new ATOM 188 N ILE A 15 15.937 1.540 5.350 1.00 0.00 N ATOM 189 CA ILE A 15 15.410 2.040 6.655 1.00 0.00 C ATOM 190 C ILE A 15 14.617 0.929 7.347 1.00 0.00 C ATOM 191 O ILE A 15 14.793 0.670 8.522 1.00 0.00 O ATOM 192 CB ILE A 15 14.500 3.247 6.413 1.00 0.00 C ATOM 193 CG1 ILE A 15 15.262 4.311 5.617 1.00 0.00 C ATOM 194 CG2 ILE A 15 14.061 3.838 7.755 1.00 0.00 C ATOM 195 CD1 ILE A 15 14.275 5.342 5.065 1.00 0.00 C ATOM 0 H ILE A 15 15.506 1.953 4.523 1.00 0.00 H new ATOM 0 HA ILE A 15 16.243 2.339 7.291 1.00 0.00 H new ATOM 0 HB ILE A 15 13.622 2.928 5.851 1.00 0.00 H new ATOM 0 HG12 ILE A 15 15.997 4.801 6.256 1.00 0.00 H new ATOM 0 HG13 ILE A 15 15.811 3.844 4.799 1.00 0.00 H new ATOM 0 HG21 ILE A 15 13.413 4.697 7.580 1.00 0.00 H new ATOM 0 HG22 ILE A 15 13.518 3.084 8.324 1.00 0.00 H new ATOM 0 HG23 ILE A 15 14.939 4.154 8.318 1.00 0.00 H new ATOM 0 HD11 ILE A 15 14.818 6.099 4.499 1.00 0.00 H new ATOM 0 HD12 ILE A 15 13.557 4.845 4.412 1.00 0.00 H new ATOM 0 HD13 ILE A 15 13.745 5.817 5.891 1.00 0.00 H new ATOM 207 N LEU A 16 13.741 0.274 6.625 1.00 0.00 N ATOM 208 CA LEU A 16 12.930 -0.820 7.236 1.00 0.00 C ATOM 209 C LEU A 16 13.847 -1.976 7.646 1.00 0.00 C ATOM 210 O LEU A 16 13.555 -2.708 8.574 1.00 0.00 O ATOM 211 CB LEU A 16 11.903 -1.323 6.218 1.00 0.00 C ATOM 212 CG LEU A 16 10.676 -0.411 6.241 1.00 0.00 C ATOM 213 CD1 LEU A 16 9.964 -0.478 4.889 1.00 0.00 C ATOM 214 CD2 LEU A 16 9.721 -0.875 7.343 1.00 0.00 C ATOM 0 H LEU A 16 13.554 0.451 5.638 1.00 0.00 H new ATOM 0 HA LEU A 16 12.415 -0.437 8.117 1.00 0.00 H new ATOM 0 HB2 LEU A 16 12.341 -1.337 5.220 1.00 0.00 H new ATOM 0 HB3 LEU A 16 11.613 -2.347 6.453 1.00 0.00 H new ATOM 0 HG LEU A 16 10.988 0.615 6.436 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.089 0.172 4.906 1.00 0.00 H new ATOM 0 HD12 LEU A 16 10.644 -0.151 4.103 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.650 -1.503 4.694 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.845 -0.227 7.362 1.00 0.00 H new ATOM 0 HD22 LEU A 16 9.409 -1.901 7.146 1.00 0.00 H new ATOM 0 HD23 LEU A 16 10.228 -0.829 8.307 1.00 0.00 H new ATOM 226 N PHE A 17 14.951 -2.145 6.962 1.00 0.00 N ATOM 227 CA PHE A 17 15.889 -3.255 7.306 1.00 0.00 C ATOM 228 C PHE A 17 16.826 -2.831 8.444 1.00 0.00 C ATOM 229 O PHE A 17 17.466 -3.661 9.062 1.00 0.00 O ATOM 230 CB PHE A 17 16.723 -3.616 6.075 1.00 0.00 C ATOM 231 CG PHE A 17 17.396 -4.948 6.302 1.00 0.00 C ATOM 232 CD1 PHE A 17 18.664 -5.000 6.894 1.00 0.00 C ATOM 233 CD2 PHE A 17 16.751 -6.131 5.921 1.00 0.00 C ATOM 234 CE1 PHE A 17 19.287 -6.237 7.105 1.00 0.00 C ATOM 235 CE2 PHE A 17 17.374 -7.367 6.133 1.00 0.00 C ATOM 236 CZ PHE A 17 18.642 -7.420 6.724 1.00 0.00 C ATOM 0 H PHE A 17 15.243 -1.560 6.179 1.00 0.00 H new ATOM 0 HA PHE A 17 15.307 -4.119 7.629 1.00 0.00 H new ATOM 0 HB2 PHE A 17 16.087 -3.663 5.191 1.00 0.00 H new ATOM 0 HB3 PHE A 17 17.471 -2.845 5.889 1.00 0.00 H new ATOM 0 HD1 PHE A 17 19.161 -4.087 7.188 1.00 0.00 H new ATOM 0 HD2 PHE A 17 15.773 -6.090 5.464 1.00 0.00 H new ATOM 0 HE1 PHE A 17 20.265 -6.278 7.562 1.00 0.00 H new ATOM 0 HE2 PHE A 17 16.876 -8.280 5.840 1.00 0.00 H new ATOM 0 HZ PHE A 17 19.123 -8.373 6.886 1.00 0.00 H new ATOM 246 N ALA A 18 16.921 -1.552 8.725 1.00 0.00 N ATOM 247 CA ALA A 18 17.825 -1.090 9.819 1.00 0.00 C ATOM 248 C ALA A 18 17.145 -1.294 11.176 1.00 0.00 C ATOM 249 O ALA A 18 17.716 -1.870 12.082 1.00 0.00 O ATOM 250 CB ALA A 18 18.140 0.395 9.626 1.00 0.00 C ATOM 0 H ALA A 18 16.411 -0.812 8.243 1.00 0.00 H new ATOM 0 HA ALA A 18 18.749 -1.668 9.790 1.00 0.00 H new ATOM 0 HB1 ALA A 18 18.800 0.734 10.424 1.00 0.00 H new ATOM 0 HB2 ALA A 18 18.630 0.541 8.663 1.00 0.00 H new ATOM 0 HB3 ALA A 18 17.214 0.970 9.652 1.00 0.00 H new ATOM 256 N LEU A 19 15.933 -0.820 11.321 1.00 0.00 N ATOM 257 CA LEU A 19 15.212 -0.975 12.620 1.00 0.00 C ATOM 258 C LEU A 19 14.705 -2.412 12.765 1.00 0.00 C ATOM 259 O LEU A 19 14.996 -3.084 13.738 1.00 0.00 O ATOM 260 CB LEU A 19 14.026 -0.004 12.661 1.00 0.00 C ATOM 261 CG LEU A 19 14.409 1.245 13.457 1.00 0.00 C ATOM 262 CD1 LEU A 19 13.539 2.423 13.013 1.00 0.00 C ATOM 263 CD2 LEU A 19 14.186 0.985 14.950 1.00 0.00 C ATOM 0 H LEU A 19 15.411 -0.331 10.594 1.00 0.00 H new ATOM 0 HA LEU A 19 15.894 -0.754 13.441 1.00 0.00 H new ATOM 0 HB2 LEU A 19 13.736 0.274 11.648 1.00 0.00 H new ATOM 0 HB3 LEU A 19 13.163 -0.488 13.118 1.00 0.00 H new ATOM 0 HG LEU A 19 15.458 1.480 13.278 1.00 0.00 H new ATOM 0 HD11 LEU A 19 13.813 3.312 13.581 1.00 0.00 H new ATOM 0 HD12 LEU A 19 13.694 2.609 11.950 1.00 0.00 H new ATOM 0 HD13 LEU A 19 12.490 2.188 13.191 1.00 0.00 H new ATOM 0 HD21 LEU A 19 14.458 1.874 15.519 1.00 0.00 H new ATOM 0 HD22 LEU A 19 13.136 0.749 15.125 1.00 0.00 H new ATOM 0 HD23 LEU A 19 14.804 0.146 15.270 1.00 0.00 H new ATOM 275 N LEU A 20 13.943 -2.883 11.811 1.00 0.00 N ATOM 276 CA LEU A 20 13.405 -4.275 11.894 1.00 0.00 C ATOM 277 C LEU A 20 14.515 -5.288 11.581 1.00 0.00 C ATOM 278 O LEU A 20 14.451 -6.429 11.998 1.00 0.00 O ATOM 279 CB LEU A 20 12.255 -4.434 10.887 1.00 0.00 C ATOM 280 CG LEU A 20 10.980 -4.870 11.616 1.00 0.00 C ATOM 281 CD1 LEU A 20 9.802 -4.849 10.642 1.00 0.00 C ATOM 282 CD2 LEU A 20 11.168 -6.287 12.161 1.00 0.00 C ATOM 0 H LEU A 20 13.670 -2.363 10.977 1.00 0.00 H new ATOM 0 HA LEU A 20 13.036 -4.460 12.903 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.083 -3.492 10.367 1.00 0.00 H new ATOM 0 HB3 LEU A 20 12.522 -5.172 10.130 1.00 0.00 H new ATOM 0 HG LEU A 20 10.779 -4.186 12.440 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.895 -5.159 11.161 1.00 0.00 H new ATOM 0 HD12 LEU A 20 9.670 -3.840 10.253 1.00 0.00 H new ATOM 0 HD13 LEU A 20 10.000 -5.533 9.817 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.262 -6.600 12.680 1.00 0.00 H new ATOM 0 HD22 LEU A 20 11.368 -6.971 11.336 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.008 -6.301 12.856 1.00 0.00 H new ATOM 294 N GLY A 21 15.525 -4.883 10.850 1.00 0.00 N ATOM 295 CA GLY A 21 16.632 -5.825 10.512 1.00 0.00 C ATOM 296 C GLY A 21 17.927 -5.355 11.175 1.00 0.00 C ATOM 297 O GLY A 21 18.969 -5.296 10.548 1.00 0.00 O ATOM 0 H GLY A 21 15.629 -3.941 10.474 1.00 0.00 H new ATOM 0 HA2 GLY A 21 16.383 -6.831 10.850 1.00 0.00 H new ATOM 0 HA3 GLY A 21 16.763 -5.875 9.431 1.00 0.00 H new ATOM 301 N ALA A 22 17.869 -5.020 12.439 1.00 0.00 N ATOM 302 CA ALA A 22 19.094 -4.551 13.155 1.00 0.00 C ATOM 303 C ALA A 22 20.145 -5.663 13.155 1.00 0.00 C ATOM 304 O ALA A 22 21.325 -5.407 13.018 1.00 0.00 O ATOM 305 CB ALA A 22 18.735 -4.191 14.598 1.00 0.00 C ATOM 0 H ALA A 22 17.023 -5.051 13.008 1.00 0.00 H new ATOM 0 HA ALA A 22 19.495 -3.673 12.649 1.00 0.00 H new ATOM 0 HB1 ALA A 22 19.628 -3.849 15.121 1.00 0.00 H new ATOM 0 HB2 ALA A 22 17.987 -3.398 14.600 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.333 -5.069 15.103 1.00 0.00 H new HETATM 311 N NH2 A 23 19.763 -6.902 13.301 1.00 0.00 N TER 314 NH2 A 23