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 90:sc= 0.671 USER MOD Single : A 13 GLN : amide:sc= -0.156 X(o=-0.16,f=-0.16) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 15.139 1.007 -15.555 1.00 0.00 C HETATM 2 O ACE A 1 15.674 1.135 -16.640 1.00 0.00 O HETATM 3 CH3 ACE A 1 13.656 0.647 -15.443 1.00 0.00 C HETATM 0 H1 ACE A 1 13.550 -0.294 -14.902 1.00 0.00 H new HETATM 0 H2 ACE A 1 13.130 1.436 -14.906 1.00 0.00 H new HETATM 0 H3 ACE A 1 13.231 0.542 -16.441 1.00 0.00 H new ATOM 7 N GLY A 2 15.804 1.170 -14.440 1.00 0.00 N ATOM 8 CA GLY A 2 17.254 1.521 -14.472 1.00 0.00 C ATOM 9 C GLY A 2 17.799 1.581 -13.044 1.00 0.00 C ATOM 10 O GLY A 2 17.091 1.320 -12.089 1.00 0.00 O ATOM 0 H GLY A 2 15.403 1.075 -13.507 1.00 0.00 H new ATOM 0 HA2 GLY A 2 17.805 0.780 -15.052 1.00 0.00 H new ATOM 0 HA3 GLY A 2 17.395 2.482 -14.967 1.00 0.00 H new ATOM 14 N VAL A 3 19.054 1.924 -12.894 1.00 0.00 N ATOM 15 CA VAL A 3 19.659 2.005 -11.531 1.00 0.00 C ATOM 16 C VAL A 3 18.983 3.130 -10.732 1.00 0.00 C ATOM 17 O VAL A 3 18.958 3.105 -9.517 1.00 0.00 O ATOM 18 CB VAL A 3 21.166 2.274 -11.662 1.00 0.00 C ATOM 19 CG1 VAL A 3 21.400 3.599 -12.394 1.00 0.00 C ATOM 20 CG2 VAL A 3 21.807 2.340 -10.270 1.00 0.00 C ATOM 0 H VAL A 3 19.687 2.152 -13.661 1.00 0.00 H new ATOM 0 HA VAL A 3 19.509 1.063 -11.003 1.00 0.00 H new ATOM 0 HB VAL A 3 21.620 1.463 -12.232 1.00 0.00 H new ATOM 0 HG11 VAL A 3 22.471 3.782 -12.482 1.00 0.00 H new ATOM 0 HG12 VAL A 3 20.957 3.548 -13.389 1.00 0.00 H new ATOM 0 HG13 VAL A 3 20.939 4.411 -11.832 1.00 0.00 H new ATOM 0 HG21 VAL A 3 22.875 2.531 -10.370 1.00 0.00 H new ATOM 0 HG22 VAL A 3 21.347 3.144 -9.695 1.00 0.00 H new ATOM 0 HG23 VAL A 3 21.655 1.392 -9.754 1.00 0.00 H new ATOM 30 N SER A 4 18.444 4.116 -11.407 1.00 0.00 N ATOM 31 CA SER A 4 17.776 5.243 -10.691 1.00 0.00 C ATOM 32 C SER A 4 16.579 4.714 -9.896 1.00 0.00 C ATOM 33 O SER A 4 16.494 4.895 -8.695 1.00 0.00 O ATOM 34 CB SER A 4 17.293 6.276 -11.711 1.00 0.00 C ATOM 35 OG SER A 4 17.381 7.575 -11.142 1.00 0.00 O ATOM 0 H SER A 4 18.439 4.187 -12.424 1.00 0.00 H new ATOM 0 HA SER A 4 18.486 5.707 -10.006 1.00 0.00 H new ATOM 0 HB2 SER A 4 17.898 6.221 -12.616 1.00 0.00 H new ATOM 0 HB3 SER A 4 16.264 6.063 -12.002 1.00 0.00 H new ATOM 0 HG SER A 4 17.074 8.239 -11.794 1.00 0.00 H new ATOM 41 N GLU A 5 15.655 4.064 -10.557 1.00 0.00 N ATOM 42 CA GLU A 5 14.457 3.523 -9.845 1.00 0.00 C ATOM 43 C GLU A 5 14.896 2.476 -8.820 1.00 0.00 C ATOM 44 O GLU A 5 14.327 2.367 -7.751 1.00 0.00 O ATOM 45 CB GLU A 5 13.507 2.876 -10.857 1.00 0.00 C ATOM 46 CG GLU A 5 12.581 3.942 -11.461 1.00 0.00 C ATOM 47 CD GLU A 5 12.919 4.147 -12.940 1.00 0.00 C ATOM 48 OE1 GLU A 5 12.462 3.355 -13.747 1.00 0.00 O ATOM 49 OE2 GLU A 5 13.632 5.092 -13.239 1.00 0.00 O ATOM 0 H GLU A 5 15.678 3.884 -11.561 1.00 0.00 H new ATOM 0 HA GLU A 5 13.945 4.338 -9.334 1.00 0.00 H new ATOM 0 HB2 GLU A 5 14.080 2.390 -11.647 1.00 0.00 H new ATOM 0 HB3 GLU A 5 12.915 2.102 -10.369 1.00 0.00 H new ATOM 0 HG2 GLU A 5 11.541 3.634 -11.356 1.00 0.00 H new ATOM 0 HG3 GLU A 5 12.692 4.882 -10.920 1.00 0.00 H new ATOM 56 N LEU A 6 15.903 1.707 -9.143 1.00 0.00 N ATOM 57 CA LEU A 6 16.388 0.660 -8.195 1.00 0.00 C ATOM 58 C LEU A 6 16.963 1.323 -6.938 1.00 0.00 C ATOM 59 O LEU A 6 16.986 0.732 -5.875 1.00 0.00 O ATOM 60 CB LEU A 6 17.474 -0.179 -8.875 1.00 0.00 C ATOM 61 CG LEU A 6 16.859 -1.468 -9.428 1.00 0.00 C ATOM 62 CD1 LEU A 6 16.524 -1.282 -10.910 1.00 0.00 C ATOM 63 CD2 LEU A 6 17.857 -2.619 -9.276 1.00 0.00 C ATOM 0 H LEU A 6 16.412 1.759 -10.025 1.00 0.00 H new ATOM 0 HA LEU A 6 15.555 0.017 -7.911 1.00 0.00 H new ATOM 0 HB2 LEU A 6 17.935 0.391 -9.682 1.00 0.00 H new ATOM 0 HB3 LEU A 6 18.263 -0.418 -8.162 1.00 0.00 H new ATOM 0 HG LEU A 6 15.949 -1.698 -8.874 1.00 0.00 H new ATOM 0 HD11 LEU A 6 16.086 -2.200 -11.302 1.00 0.00 H new ATOM 0 HD12 LEU A 6 15.812 -0.464 -11.022 1.00 0.00 H new ATOM 0 HD13 LEU A 6 17.434 -1.049 -11.462 1.00 0.00 H new ATOM 0 HD21 LEU A 6 17.418 -3.536 -9.670 1.00 0.00 H new ATOM 0 HD22 LEU A 6 18.768 -2.386 -9.828 1.00 0.00 H new ATOM 0 HD23 LEU A 6 18.097 -2.756 -8.222 1.00 0.00 H new ATOM 75 N LEU A 7 17.431 2.541 -7.052 1.00 0.00 N ATOM 76 CA LEU A 7 18.009 3.240 -5.865 1.00 0.00 C ATOM 77 C LEU A 7 16.880 3.746 -4.964 1.00 0.00 C ATOM 78 O LEU A 7 17.032 3.837 -3.761 1.00 0.00 O ATOM 79 CB LEU A 7 18.858 4.424 -6.335 1.00 0.00 C ATOM 80 CG LEU A 7 19.884 4.776 -5.256 1.00 0.00 C ATOM 81 CD1 LEU A 7 21.182 4.008 -5.514 1.00 0.00 C ATOM 82 CD2 LEU A 7 20.167 6.279 -5.296 1.00 0.00 C ATOM 0 H LEU A 7 17.437 3.081 -7.917 1.00 0.00 H new ATOM 0 HA LEU A 7 18.633 2.544 -5.304 1.00 0.00 H new ATOM 0 HB2 LEU A 7 19.365 4.174 -7.267 1.00 0.00 H new ATOM 0 HB3 LEU A 7 18.220 5.284 -6.540 1.00 0.00 H new ATOM 0 HG LEU A 7 19.490 4.504 -4.277 1.00 0.00 H new ATOM 0 HD11 LEU A 7 21.912 4.259 -4.745 1.00 0.00 H new ATOM 0 HD12 LEU A 7 20.982 2.937 -5.488 1.00 0.00 H new ATOM 0 HD13 LEU A 7 21.577 4.280 -6.493 1.00 0.00 H new ATOM 0 HD21 LEU A 7 20.898 6.532 -4.528 1.00 0.00 H new ATOM 0 HD22 LEU A 7 20.562 6.549 -6.276 1.00 0.00 H new ATOM 0 HD23 LEU A 7 19.243 6.828 -5.113 1.00 0.00 H new ATOM 94 N ILE A 8 15.750 4.076 -5.538 1.00 0.00 N ATOM 95 CA ILE A 8 14.607 4.579 -4.718 1.00 0.00 C ATOM 96 C ILE A 8 13.990 3.419 -3.930 1.00 0.00 C ATOM 97 O ILE A 8 13.753 3.523 -2.741 1.00 0.00 O ATOM 98 CB ILE A 8 13.552 5.195 -5.635 1.00 0.00 C ATOM 99 CG1 ILE A 8 14.210 6.259 -6.518 1.00 0.00 C ATOM 100 CG2 ILE A 8 12.453 5.839 -4.787 1.00 0.00 C ATOM 101 CD1 ILE A 8 13.188 6.805 -7.518 1.00 0.00 C ATOM 0 H ILE A 8 15.570 4.018 -6.540 1.00 0.00 H new ATOM 0 HA ILE A 8 14.967 5.336 -4.022 1.00 0.00 H new ATOM 0 HB ILE A 8 13.114 4.420 -6.264 1.00 0.00 H new ATOM 0 HG12 ILE A 8 14.597 7.069 -5.900 1.00 0.00 H new ATOM 0 HG13 ILE A 8 15.059 5.830 -7.049 1.00 0.00 H new ATOM 0 HG21 ILE A 8 11.700 6.279 -5.441 1.00 0.00 H new ATOM 0 HG22 ILE A 8 11.988 5.081 -4.157 1.00 0.00 H new ATOM 0 HG23 ILE A 8 12.887 6.617 -4.159 1.00 0.00 H new ATOM 0 HD11 ILE A 8 13.660 7.562 -8.144 1.00 0.00 H new ATOM 0 HD12 ILE A 8 12.822 5.992 -8.145 1.00 0.00 H new ATOM 0 HD13 ILE A 8 12.353 7.251 -6.978 1.00 0.00 H new ATOM 113 N SER A 9 13.730 2.317 -4.586 1.00 0.00 N ATOM 114 CA SER A 9 13.127 1.142 -3.887 1.00 0.00 C ATOM 115 C SER A 9 14.067 0.666 -2.777 1.00 0.00 C ATOM 116 O SER A 9 13.658 0.471 -1.647 1.00 0.00 O ATOM 117 CB SER A 9 12.916 0.009 -4.890 1.00 0.00 C ATOM 118 OG SER A 9 11.798 -0.772 -4.488 1.00 0.00 O ATOM 0 H SER A 9 13.910 2.180 -5.581 1.00 0.00 H new ATOM 0 HA SER A 9 12.170 1.432 -3.453 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.750 0.417 -5.887 1.00 0.00 H new ATOM 0 HB3 SER A 9 13.809 -0.614 -4.945 1.00 0.00 H new ATOM 0 HG SER A 9 11.659 -1.499 -5.130 1.00 0.00 H new ATOM 124 N THR A 10 15.323 0.480 -3.094 1.00 0.00 N ATOM 125 CA THR A 10 16.300 0.017 -2.065 1.00 0.00 C ATOM 126 C THR A 10 16.423 1.077 -0.963 1.00 0.00 C ATOM 127 O THR A 10 16.769 0.772 0.163 1.00 0.00 O ATOM 128 CB THR A 10 17.669 -0.212 -2.721 1.00 0.00 C ATOM 129 OG1 THR A 10 17.536 -1.165 -3.770 1.00 0.00 O ATOM 130 CG2 THR A 10 18.671 -0.738 -1.688 1.00 0.00 C ATOM 0 H THR A 10 15.714 0.630 -4.024 1.00 0.00 H new ATOM 0 HA THR A 10 15.952 -0.919 -1.628 1.00 0.00 H new ATOM 0 HB THR A 10 18.032 0.735 -3.121 1.00 0.00 H new ATOM 0 HG1 THR A 10 17.337 -0.701 -4.610 1.00 0.00 H new ATOM 0 HG21 THR A 10 19.638 -0.896 -2.166 1.00 0.00 H new ATOM 0 HG22 THR A 10 18.779 -0.011 -0.883 1.00 0.00 H new ATOM 0 HG23 THR A 10 18.310 -1.682 -1.279 1.00 0.00 H new ATOM 138 N ALA A 11 16.139 2.321 -1.274 1.00 0.00 N ATOM 139 CA ALA A 11 16.236 3.398 -0.244 1.00 0.00 C ATOM 140 C ALA A 11 15.275 3.093 0.909 1.00 0.00 C ATOM 141 O ALA A 11 15.650 3.122 2.066 1.00 0.00 O ATOM 142 CB ALA A 11 15.863 4.742 -0.874 1.00 0.00 C ATOM 0 H ALA A 11 15.844 2.634 -2.199 1.00 0.00 H new ATOM 0 HA ALA A 11 17.257 3.444 0.136 1.00 0.00 H new ATOM 0 HB1 ALA A 11 15.934 5.528 -0.122 1.00 0.00 H new ATOM 0 HB2 ALA A 11 16.546 4.962 -1.694 1.00 0.00 H new ATOM 0 HB3 ALA A 11 14.843 4.695 -1.255 1.00 0.00 H new ATOM 148 N VAL A 12 14.039 2.799 0.596 1.00 0.00 N ATOM 149 CA VAL A 12 13.041 2.488 1.664 1.00 0.00 C ATOM 150 C VAL A 12 13.394 1.151 2.324 1.00 0.00 C ATOM 151 O VAL A 12 13.085 0.920 3.480 1.00 0.00 O ATOM 152 CB VAL A 12 11.646 2.400 1.043 1.00 0.00 C ATOM 153 CG1 VAL A 12 10.603 2.228 2.149 1.00 0.00 C ATOM 154 CG2 VAL A 12 11.354 3.684 0.263 1.00 0.00 C ATOM 0 H VAL A 12 13.677 2.761 -0.357 1.00 0.00 H new ATOM 0 HA VAL A 12 13.056 3.276 2.417 1.00 0.00 H new ATOM 0 HB VAL A 12 11.603 1.545 0.368 1.00 0.00 H new ATOM 0 HG11 VAL A 12 9.609 2.165 1.705 1.00 0.00 H new ATOM 0 HG12 VAL A 12 10.810 1.314 2.706 1.00 0.00 H new ATOM 0 HG13 VAL A 12 10.645 3.082 2.825 1.00 0.00 H new ATOM 0 HG21 VAL A 12 10.360 3.622 -0.180 1.00 0.00 H new ATOM 0 HG22 VAL A 12 11.398 4.538 0.939 1.00 0.00 H new ATOM 0 HG23 VAL A 12 12.096 3.807 -0.526 1.00 0.00 H new ATOM 164 N GLN A 13 14.037 0.269 1.600 1.00 0.00 N ATOM 165 CA GLN A 13 14.413 -1.054 2.179 1.00 0.00 C ATOM 166 C GLN A 13 15.597 -0.891 3.139 1.00 0.00 C ATOM 167 O GLN A 13 15.829 -1.729 3.991 1.00 0.00 O ATOM 168 CB GLN A 13 14.803 -2.011 1.050 1.00 0.00 C ATOM 169 CG GLN A 13 14.691 -3.455 1.542 1.00 0.00 C ATOM 170 CD GLN A 13 13.216 -3.850 1.639 1.00 0.00 C ATOM 171 OE1 GLN A 13 12.697 -4.042 2.720 1.00 0.00 O ATOM 172 NE2 GLN A 13 12.515 -3.979 0.546 1.00 0.00 N ATOM 0 H GLN A 13 14.318 0.410 0.630 1.00 0.00 H new ATOM 0 HA GLN A 13 13.562 -1.458 2.727 1.00 0.00 H new ATOM 0 HB2 GLN A 13 14.153 -1.858 0.189 1.00 0.00 H new ATOM 0 HB3 GLN A 13 15.822 -1.806 0.721 1.00 0.00 H new ATOM 0 HG2 GLN A 13 15.213 -4.124 0.858 1.00 0.00 H new ATOM 0 HG3 GLN A 13 15.170 -3.556 2.516 1.00 0.00 H new ATOM 0 HE21 GLN A 13 12.951 -3.818 -0.362 1.00 0.00 H new ATOM 0 HE22 GLN A 13 11.531 -4.241 0.599 1.00 0.00 H new ATOM 181 N GLY A 14 16.352 0.174 3.008 1.00 0.00 N ATOM 182 CA GLY A 14 17.522 0.386 3.909 1.00 0.00 C ATOM 183 C GLY A 14 17.052 0.982 5.237 1.00 0.00 C ATOM 184 O GLY A 14 17.516 0.600 6.294 1.00 0.00 O ATOM 0 H GLY A 14 16.205 0.906 2.313 1.00 0.00 H new ATOM 0 HA2 GLY A 14 18.033 -0.560 4.085 1.00 0.00 H new ATOM 0 HA3 GLY A 14 18.242 1.053 3.435 1.00 0.00 H new ATOM 188 N ILE A 15 16.138 1.919 5.188 1.00 0.00 N ATOM 189 CA ILE A 15 15.637 2.546 6.445 1.00 0.00 C ATOM 190 C ILE A 15 14.907 1.490 7.288 1.00 0.00 C ATOM 191 O ILE A 15 14.923 1.538 8.504 1.00 0.00 O ATOM 192 CB ILE A 15 14.691 3.706 6.097 1.00 0.00 C ATOM 193 CG1 ILE A 15 14.226 4.401 7.382 1.00 0.00 C ATOM 194 CG2 ILE A 15 13.473 3.187 5.327 1.00 0.00 C ATOM 195 CD1 ILE A 15 15.145 5.587 7.684 1.00 0.00 C ATOM 0 H ILE A 15 15.718 2.276 4.330 1.00 0.00 H new ATOM 0 HA ILE A 15 16.474 2.938 7.022 1.00 0.00 H new ATOM 0 HB ILE A 15 15.229 4.419 5.472 1.00 0.00 H new ATOM 0 HG12 ILE A 15 13.197 4.744 7.270 1.00 0.00 H new ATOM 0 HG13 ILE A 15 14.239 3.697 8.214 1.00 0.00 H new ATOM 0 HG21 ILE A 15 12.812 4.020 5.087 1.00 0.00 H new ATOM 0 HG22 ILE A 15 13.802 2.708 4.405 1.00 0.00 H new ATOM 0 HG23 ILE A 15 12.937 2.463 5.940 1.00 0.00 H new ATOM 0 HD11 ILE A 15 14.814 6.081 8.598 1.00 0.00 H new ATOM 0 HD12 ILE A 15 16.167 5.231 7.814 1.00 0.00 H new ATOM 0 HD13 ILE A 15 15.110 6.295 6.856 1.00 0.00 H new ATOM 207 N LEU A 16 14.272 0.540 6.647 1.00 0.00 N ATOM 208 CA LEU A 16 13.544 -0.521 7.405 1.00 0.00 C ATOM 209 C LEU A 16 14.551 -1.508 7.999 1.00 0.00 C ATOM 210 O LEU A 16 14.406 -1.957 9.121 1.00 0.00 O ATOM 211 CB LEU A 16 12.602 -1.268 6.457 1.00 0.00 C ATOM 212 CG LEU A 16 11.446 -0.351 6.054 1.00 0.00 C ATOM 213 CD1 LEU A 16 10.730 -0.936 4.835 1.00 0.00 C ATOM 214 CD2 LEU A 16 10.459 -0.237 7.217 1.00 0.00 C ATOM 0 H LEU A 16 14.227 0.454 5.632 1.00 0.00 H new ATOM 0 HA LEU A 16 12.967 -0.062 8.208 1.00 0.00 H new ATOM 0 HB2 LEU A 16 13.146 -1.595 5.571 1.00 0.00 H new ATOM 0 HB3 LEU A 16 12.216 -2.164 6.943 1.00 0.00 H new ATOM 0 HG LEU A 16 11.835 0.637 5.807 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.906 -0.282 4.548 1.00 0.00 H new ATOM 0 HD12 LEU A 16 11.433 -1.020 4.006 1.00 0.00 H new ATOM 0 HD13 LEU A 16 10.340 -1.924 5.081 1.00 0.00 H new ATOM 0 HD21 LEU A 16 9.634 0.416 6.932 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.071 -1.225 7.463 1.00 0.00 H new ATOM 0 HD23 LEU A 16 10.968 0.180 8.086 1.00 0.00 H new ATOM 226 N PHE A 17 15.569 -1.849 7.250 1.00 0.00 N ATOM 227 CA PHE A 17 16.594 -2.809 7.756 1.00 0.00 C ATOM 228 C PHE A 17 17.398 -2.163 8.892 1.00 0.00 C ATOM 229 O PHE A 17 17.973 -2.849 9.716 1.00 0.00 O ATOM 230 CB PHE A 17 17.538 -3.195 6.608 1.00 0.00 C ATOM 231 CG PHE A 17 17.799 -4.683 6.641 1.00 0.00 C ATOM 232 CD1 PHE A 17 16.747 -5.581 6.430 1.00 0.00 C ATOM 233 CD2 PHE A 17 19.091 -5.164 6.885 1.00 0.00 C ATOM 234 CE1 PHE A 17 16.987 -6.961 6.461 1.00 0.00 C ATOM 235 CE2 PHE A 17 19.332 -6.542 6.917 1.00 0.00 C ATOM 236 CZ PHE A 17 18.279 -7.440 6.705 1.00 0.00 C ATOM 0 H PHE A 17 15.734 -1.501 6.305 1.00 0.00 H new ATOM 0 HA PHE A 17 16.097 -3.702 8.136 1.00 0.00 H new ATOM 0 HB2 PHE A 17 17.097 -2.915 5.652 1.00 0.00 H new ATOM 0 HB3 PHE A 17 18.477 -2.649 6.698 1.00 0.00 H new ATOM 0 HD1 PHE A 17 15.750 -5.210 6.243 1.00 0.00 H new ATOM 0 HD2 PHE A 17 19.903 -4.471 7.049 1.00 0.00 H new ATOM 0 HE1 PHE A 17 16.176 -7.655 6.297 1.00 0.00 H new ATOM 0 HE2 PHE A 17 20.329 -6.912 7.105 1.00 0.00 H new ATOM 0 HZ PHE A 17 18.464 -8.504 6.730 1.00 0.00 H new ATOM 246 N ALA A 18 17.447 -0.853 8.941 1.00 0.00 N ATOM 247 CA ALA A 18 18.216 -0.168 10.021 1.00 0.00 C ATOM 248 C ALA A 18 17.396 -0.167 11.313 1.00 0.00 C ATOM 249 O ALA A 18 17.933 -0.293 12.398 1.00 0.00 O ATOM 250 CB ALA A 18 18.510 1.274 9.604 1.00 0.00 C ATOM 0 H ALA A 18 16.986 -0.230 8.278 1.00 0.00 H new ATOM 0 HA ALA A 18 19.154 -0.697 10.187 1.00 0.00 H new ATOM 0 HB1 ALA A 18 19.072 1.774 10.393 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.096 1.275 8.685 1.00 0.00 H new ATOM 0 HB3 ALA A 18 17.572 1.803 9.436 1.00 0.00 H new ATOM 256 N LEU A 19 16.100 -0.022 11.203 1.00 0.00 N ATOM 257 CA LEU A 19 15.235 -0.007 12.421 1.00 0.00 C ATOM 258 C LEU A 19 15.335 -1.358 13.137 1.00 0.00 C ATOM 259 O LEU A 19 15.823 -1.445 14.249 1.00 0.00 O ATOM 260 CB LEU A 19 13.777 0.257 12.005 1.00 0.00 C ATOM 261 CG LEU A 19 13.171 1.391 12.849 1.00 0.00 C ATOM 262 CD1 LEU A 19 13.163 0.998 14.329 1.00 0.00 C ATOM 263 CD2 LEU A 19 13.990 2.675 12.666 1.00 0.00 C ATOM 0 H LEU A 19 15.602 0.087 10.319 1.00 0.00 H new ATOM 0 HA LEU A 19 15.567 0.781 13.097 1.00 0.00 H new ATOM 0 HB2 LEU A 19 13.737 0.521 10.948 1.00 0.00 H new ATOM 0 HB3 LEU A 19 13.187 -0.651 12.129 1.00 0.00 H new ATOM 0 HG LEU A 19 12.147 1.565 12.518 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.732 1.808 14.918 1.00 0.00 H new ATOM 0 HD12 LEU A 19 12.567 0.095 14.462 1.00 0.00 H new ATOM 0 HD13 LEU A 19 14.184 0.811 14.661 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.554 3.473 13.267 1.00 0.00 H new ATOM 0 HD22 LEU A 19 15.017 2.500 12.985 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.981 2.966 11.615 1.00 0.00 H new ATOM 275 N LEU A 20 14.873 -2.410 12.507 1.00 0.00 N ATOM 276 CA LEU A 20 14.935 -3.760 13.145 1.00 0.00 C ATOM 277 C LEU A 20 16.397 -4.152 13.373 1.00 0.00 C ATOM 278 O LEU A 20 16.739 -4.736 14.385 1.00 0.00 O ATOM 279 CB LEU A 20 14.266 -4.787 12.222 1.00 0.00 C ATOM 280 CG LEU A 20 12.793 -4.986 12.616 1.00 0.00 C ATOM 281 CD1 LEU A 20 12.706 -5.537 14.040 1.00 0.00 C ATOM 282 CD2 LEU A 20 12.043 -3.651 12.539 1.00 0.00 C ATOM 0 H LEU A 20 14.455 -2.391 11.577 1.00 0.00 H new ATOM 0 HA LEU A 20 14.415 -3.736 14.103 1.00 0.00 H new ATOM 0 HB2 LEU A 20 14.330 -4.450 11.187 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.796 -5.738 12.281 1.00 0.00 H new ATOM 0 HG LEU A 20 12.337 -5.694 11.924 1.00 0.00 H new ATOM 0 HD11 LEU A 20 11.660 -5.676 14.313 1.00 0.00 H new ATOM 0 HD12 LEU A 20 13.225 -6.494 14.092 1.00 0.00 H new ATOM 0 HD13 LEU A 20 13.171 -4.834 14.731 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.001 -3.802 12.820 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.502 -2.936 13.221 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.092 -3.264 11.521 1.00 0.00 H new ATOM 294 N GLY A 21 17.256 -3.836 12.440 1.00 0.00 N ATOM 295 CA GLY A 21 18.699 -4.188 12.591 1.00 0.00 C ATOM 296 C GLY A 21 18.851 -5.710 12.633 1.00 0.00 C ATOM 297 O GLY A 21 19.730 -6.235 13.290 1.00 0.00 O ATOM 0 H GLY A 21 17.019 -3.347 11.576 1.00 0.00 H new ATOM 0 HA2 GLY A 21 19.273 -3.777 11.761 1.00 0.00 H new ATOM 0 HA3 GLY A 21 19.098 -3.747 13.504 1.00 0.00 H new ATOM 301 N ALA A 22 17.999 -6.418 11.937 1.00 0.00 N ATOM 302 CA ALA A 22 18.083 -7.908 11.930 1.00 0.00 C ATOM 303 C ALA A 22 19.222 -8.350 11.009 1.00 0.00 C ATOM 304 O ALA A 22 20.257 -8.791 11.467 1.00 0.00 O ATOM 305 CB ALA A 22 16.762 -8.490 11.422 1.00 0.00 C ATOM 0 H ALA A 22 17.246 -6.026 11.371 1.00 0.00 H new ATOM 0 HA ALA A 22 18.274 -8.266 12.942 1.00 0.00 H new ATOM 0 HB1 ALA A 22 16.822 -9.578 11.416 1.00 0.00 H new ATOM 0 HB2 ALA A 22 15.950 -8.175 12.077 1.00 0.00 H new ATOM 0 HB3 ALA A 22 16.572 -8.132 10.410 1.00 0.00 H new HETATM 311 N NH2 A 23 19.073 -8.250 9.717 1.00 0.00 N TER 314 NH2 A 23