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 78:sc= 1.19 USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.0391 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 15.008 0.195 -16.001 1.00 0.00 C HETATM 2 O ACE A 1 14.226 -0.545 -15.434 1.00 0.00 O HETATM 3 CH3 ACE A 1 15.684 -0.222 -17.308 1.00 0.00 C HETATM 0 H1 ACE A 1 15.421 0.485 -18.095 1.00 0.00 H new HETATM 0 H2 ACE A 1 16.765 -0.229 -17.172 1.00 0.00 H new HETATM 0 H3 ACE A 1 15.348 -1.220 -17.589 1.00 0.00 H new ATOM 7 N GLY A 2 15.306 1.375 -15.520 1.00 0.00 N ATOM 8 CA GLY A 2 14.687 1.849 -14.248 1.00 0.00 C ATOM 9 C GLY A 2 15.759 1.935 -13.161 1.00 0.00 C ATOM 10 O GLY A 2 15.570 1.469 -12.054 1.00 0.00 O ATOM 0 H GLY A 2 15.954 2.032 -15.956 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.226 2.825 -14.397 1.00 0.00 H new ATOM 0 HA3 GLY A 2 13.895 1.166 -13.940 1.00 0.00 H new ATOM 14 N VAL A 3 16.883 2.530 -13.473 1.00 0.00 N ATOM 15 CA VAL A 3 17.976 2.653 -12.464 1.00 0.00 C ATOM 16 C VAL A 3 17.568 3.666 -11.393 1.00 0.00 C ATOM 17 O VAL A 3 17.977 3.570 -10.252 1.00 0.00 O ATOM 18 CB VAL A 3 19.258 3.126 -13.151 1.00 0.00 C ATOM 19 CG1 VAL A 3 20.416 3.089 -12.153 1.00 0.00 C ATOM 20 CG2 VAL A 3 19.575 2.203 -14.330 1.00 0.00 C ATOM 0 H VAL A 3 17.090 2.936 -14.385 1.00 0.00 H new ATOM 0 HA VAL A 3 18.152 1.682 -12.000 1.00 0.00 H new ATOM 0 HB VAL A 3 19.121 4.145 -13.512 1.00 0.00 H new ATOM 0 HG11 VAL A 3 21.329 3.426 -12.643 1.00 0.00 H new ATOM 0 HG12 VAL A 3 20.192 3.745 -11.312 1.00 0.00 H new ATOM 0 HG13 VAL A 3 20.553 2.070 -11.792 1.00 0.00 H new ATOM 0 HG21 VAL A 3 20.489 2.540 -14.820 1.00 0.00 H new ATOM 0 HG22 VAL A 3 19.712 1.184 -13.968 1.00 0.00 H new ATOM 0 HG23 VAL A 3 18.751 2.227 -15.043 1.00 0.00 H new ATOM 30 N SER A 4 16.761 4.634 -11.753 1.00 0.00 N ATOM 31 CA SER A 4 16.316 5.655 -10.759 1.00 0.00 C ATOM 32 C SER A 4 15.514 4.968 -9.653 1.00 0.00 C ATOM 33 O SER A 4 15.765 5.162 -8.478 1.00 0.00 O ATOM 34 CB SER A 4 15.437 6.694 -11.457 1.00 0.00 C ATOM 35 OG SER A 4 16.220 7.409 -12.404 1.00 0.00 O ATOM 0 H SER A 4 16.391 4.760 -12.695 1.00 0.00 H new ATOM 0 HA SER A 4 17.186 6.148 -10.326 1.00 0.00 H new ATOM 0 HB2 SER A 4 14.600 6.204 -11.955 1.00 0.00 H new ATOM 0 HB3 SER A 4 15.014 7.381 -10.724 1.00 0.00 H new ATOM 0 HG SER A 4 15.660 8.075 -12.855 1.00 0.00 H new ATOM 41 N GLU A 5 14.556 4.159 -10.026 1.00 0.00 N ATOM 42 CA GLU A 5 13.733 3.443 -9.008 1.00 0.00 C ATOM 43 C GLU A 5 14.588 2.380 -8.304 1.00 0.00 C ATOM 44 O GLU A 5 14.268 1.944 -7.215 1.00 0.00 O ATOM 45 CB GLU A 5 12.541 2.768 -9.700 1.00 0.00 C ATOM 46 CG GLU A 5 11.274 3.595 -9.468 1.00 0.00 C ATOM 47 CD GLU A 5 10.046 2.755 -9.822 1.00 0.00 C ATOM 48 OE1 GLU A 5 9.795 2.577 -11.003 1.00 0.00 O ATOM 49 OE2 GLU A 5 9.377 2.306 -8.907 1.00 0.00 O ATOM 0 H GLU A 5 14.308 3.963 -10.996 1.00 0.00 H new ATOM 0 HA GLU A 5 13.370 4.157 -8.269 1.00 0.00 H new ATOM 0 HB2 GLU A 5 12.734 2.673 -10.769 1.00 0.00 H new ATOM 0 HB3 GLU A 5 12.405 1.759 -9.310 1.00 0.00 H new ATOM 0 HG2 GLU A 5 11.221 3.915 -8.427 1.00 0.00 H new ATOM 0 HG3 GLU A 5 11.299 4.498 -10.079 1.00 0.00 H new ATOM 56 N LEU A 6 15.670 1.958 -8.918 1.00 0.00 N ATOM 57 CA LEU A 6 16.540 0.923 -8.287 1.00 0.00 C ATOM 58 C LEU A 6 17.294 1.531 -7.101 1.00 0.00 C ATOM 59 O LEU A 6 17.472 0.894 -6.080 1.00 0.00 O ATOM 60 CB LEU A 6 17.547 0.413 -9.322 1.00 0.00 C ATOM 61 CG LEU A 6 18.341 -0.755 -8.732 1.00 0.00 C ATOM 62 CD1 LEU A 6 18.639 -1.778 -9.830 1.00 0.00 C ATOM 63 CD2 LEU A 6 19.660 -0.234 -8.150 1.00 0.00 C ATOM 0 H LEU A 6 15.985 2.289 -9.830 1.00 0.00 H new ATOM 0 HA LEU A 6 15.922 0.097 -7.934 1.00 0.00 H new ATOM 0 HB2 LEU A 6 17.026 0.093 -10.224 1.00 0.00 H new ATOM 0 HB3 LEU A 6 18.224 1.216 -9.613 1.00 0.00 H new ATOM 0 HG LEU A 6 17.756 -1.228 -7.943 1.00 0.00 H new ATOM 0 HD11 LEU A 6 19.204 -2.609 -9.409 1.00 0.00 H new ATOM 0 HD12 LEU A 6 17.702 -2.150 -10.245 1.00 0.00 H new ATOM 0 HD13 LEU A 6 19.223 -1.305 -10.619 1.00 0.00 H new ATOM 0 HD21 LEU A 6 20.226 -1.065 -7.730 1.00 0.00 H new ATOM 0 HD22 LEU A 6 20.244 0.240 -8.939 1.00 0.00 H new ATOM 0 HD23 LEU A 6 19.450 0.494 -7.367 1.00 0.00 H new ATOM 75 N LEU A 7 17.744 2.753 -7.232 1.00 0.00 N ATOM 76 CA LEU A 7 18.495 3.403 -6.117 1.00 0.00 C ATOM 77 C LEU A 7 17.534 3.740 -4.972 1.00 0.00 C ATOM 78 O LEU A 7 17.798 3.435 -3.825 1.00 0.00 O ATOM 79 CB LEU A 7 19.161 4.689 -6.632 1.00 0.00 C ATOM 80 CG LEU A 7 20.604 4.792 -6.113 1.00 0.00 C ATOM 81 CD1 LEU A 7 20.612 4.802 -4.580 1.00 0.00 C ATOM 82 CD2 LEU A 7 21.422 3.598 -6.618 1.00 0.00 C ATOM 0 H LEU A 7 17.623 3.329 -8.065 1.00 0.00 H new ATOM 0 HA LEU A 7 19.261 2.720 -5.749 1.00 0.00 H new ATOM 0 HB2 LEU A 7 19.159 4.695 -7.722 1.00 0.00 H new ATOM 0 HB3 LEU A 7 18.588 5.558 -6.307 1.00 0.00 H new ATOM 0 HG LEU A 7 21.045 5.718 -6.480 1.00 0.00 H new ATOM 0 HD11 LEU A 7 21.639 4.875 -4.222 1.00 0.00 H new ATOM 0 HD12 LEU A 7 20.040 5.657 -4.219 1.00 0.00 H new ATOM 0 HD13 LEU A 7 20.163 3.881 -4.208 1.00 0.00 H new ATOM 0 HD21 LEU A 7 22.444 3.675 -6.248 1.00 0.00 H new ATOM 0 HD22 LEU A 7 20.974 2.672 -6.258 1.00 0.00 H new ATOM 0 HD23 LEU A 7 21.430 3.597 -7.708 1.00 0.00 H new ATOM 94 N ILE A 8 16.429 4.371 -5.275 1.00 0.00 N ATOM 95 CA ILE A 8 15.449 4.737 -4.207 1.00 0.00 C ATOM 96 C ILE A 8 14.896 3.464 -3.551 1.00 0.00 C ATOM 97 O ILE A 8 14.512 3.469 -2.397 1.00 0.00 O ATOM 98 CB ILE A 8 14.305 5.552 -4.829 1.00 0.00 C ATOM 99 CG1 ILE A 8 13.330 5.994 -3.732 1.00 0.00 C ATOM 100 CG2 ILE A 8 13.555 4.709 -5.865 1.00 0.00 C ATOM 101 CD1 ILE A 8 12.647 7.296 -4.154 1.00 0.00 C ATOM 0 H ILE A 8 16.162 4.650 -6.219 1.00 0.00 H new ATOM 0 HA ILE A 8 15.945 5.337 -3.444 1.00 0.00 H new ATOM 0 HB ILE A 8 14.727 6.429 -5.321 1.00 0.00 H new ATOM 0 HG12 ILE A 8 12.584 5.218 -3.559 1.00 0.00 H new ATOM 0 HG13 ILE A 8 13.863 6.138 -2.792 1.00 0.00 H new ATOM 0 HG21 ILE A 8 12.747 5.299 -6.298 1.00 0.00 H new ATOM 0 HG22 ILE A 8 14.244 4.403 -6.653 1.00 0.00 H new ATOM 0 HG23 ILE A 8 13.140 3.824 -5.382 1.00 0.00 H new ATOM 0 HD11 ILE A 8 11.953 7.612 -3.375 1.00 0.00 H new ATOM 0 HD12 ILE A 8 13.400 8.070 -4.305 1.00 0.00 H new ATOM 0 HD13 ILE A 8 12.101 7.136 -5.083 1.00 0.00 H new ATOM 113 N SER A 9 14.848 2.382 -4.284 1.00 0.00 N ATOM 114 CA SER A 9 14.314 1.108 -3.718 1.00 0.00 C ATOM 115 C SER A 9 15.277 0.570 -2.656 1.00 0.00 C ATOM 116 O SER A 9 14.862 0.025 -1.650 1.00 0.00 O ATOM 117 CB SER A 9 14.168 0.080 -4.840 1.00 0.00 C ATOM 118 OG SER A 9 13.047 0.419 -5.645 1.00 0.00 O ATOM 0 H SER A 9 15.157 2.326 -5.254 1.00 0.00 H new ATOM 0 HA SER A 9 13.342 1.294 -3.261 1.00 0.00 H new ATOM 0 HB2 SER A 9 15.073 0.057 -5.448 1.00 0.00 H new ATOM 0 HB3 SER A 9 14.040 -0.918 -4.420 1.00 0.00 H new ATOM 0 HG SER A 9 13.287 1.155 -6.247 1.00 0.00 H new ATOM 124 N THR A 10 16.558 0.715 -2.876 1.00 0.00 N ATOM 125 CA THR A 10 17.559 0.210 -1.889 1.00 0.00 C ATOM 126 C THR A 10 17.738 1.221 -0.748 1.00 0.00 C ATOM 127 O THR A 10 18.197 0.875 0.324 1.00 0.00 O ATOM 128 CB THR A 10 18.902 -0.003 -2.592 1.00 0.00 C ATOM 129 OG1 THR A 10 18.673 -0.331 -3.955 1.00 0.00 O ATOM 130 CG2 THR A 10 19.667 -1.142 -1.913 1.00 0.00 C ATOM 0 H THR A 10 16.956 1.164 -3.701 1.00 0.00 H new ATOM 0 HA THR A 10 17.203 -0.733 -1.475 1.00 0.00 H new ATOM 0 HB THR A 10 19.492 0.912 -2.530 1.00 0.00 H new ATOM 0 HG1 THR A 10 19.532 -0.466 -4.408 1.00 0.00 H new ATOM 0 HG21 THR A 10 20.622 -1.290 -2.417 1.00 0.00 H new ATOM 0 HG22 THR A 10 19.844 -0.889 -0.868 1.00 0.00 H new ATOM 0 HG23 THR A 10 19.081 -2.059 -1.970 1.00 0.00 H new ATOM 138 N ALA A 11 17.391 2.466 -0.971 1.00 0.00 N ATOM 139 CA ALA A 11 17.551 3.496 0.098 1.00 0.00 C ATOM 140 C ALA A 11 16.452 3.330 1.151 1.00 0.00 C ATOM 141 O ALA A 11 16.723 3.254 2.335 1.00 0.00 O ATOM 142 CB ALA A 11 17.450 4.892 -0.522 1.00 0.00 C ATOM 0 H ALA A 11 17.004 2.812 -1.849 1.00 0.00 H new ATOM 0 HA ALA A 11 18.525 3.372 0.572 1.00 0.00 H new ATOM 0 HB1 ALA A 11 17.567 5.645 0.257 1.00 0.00 H new ATOM 0 HB2 ALA A 11 18.235 5.017 -1.268 1.00 0.00 H new ATOM 0 HB3 ALA A 11 16.476 5.009 -0.997 1.00 0.00 H new ATOM 148 N VAL A 12 15.215 3.283 0.727 1.00 0.00 N ATOM 149 CA VAL A 12 14.089 3.132 1.695 1.00 0.00 C ATOM 150 C VAL A 12 14.112 1.725 2.300 1.00 0.00 C ATOM 151 O VAL A 12 14.071 1.561 3.505 1.00 0.00 O ATOM 152 CB VAL A 12 12.761 3.355 0.968 1.00 0.00 C ATOM 153 CG1 VAL A 12 11.610 3.326 1.975 1.00 0.00 C ATOM 154 CG2 VAL A 12 12.787 4.715 0.265 1.00 0.00 C ATOM 0 H VAL A 12 14.936 3.343 -0.252 1.00 0.00 H new ATOM 0 HA VAL A 12 14.197 3.867 2.493 1.00 0.00 H new ATOM 0 HB VAL A 12 12.616 2.565 0.231 1.00 0.00 H new ATOM 0 HG11 VAL A 12 10.666 3.485 1.453 1.00 0.00 H new ATOM 0 HG12 VAL A 12 11.589 2.358 2.476 1.00 0.00 H new ATOM 0 HG13 VAL A 12 11.753 4.114 2.714 1.00 0.00 H new ATOM 0 HG21 VAL A 12 11.841 4.875 -0.253 1.00 0.00 H new ATOM 0 HG22 VAL A 12 12.934 5.503 1.003 1.00 0.00 H new ATOM 0 HG23 VAL A 12 13.604 4.736 -0.456 1.00 0.00 H new ATOM 164 N GLN A 13 14.171 0.713 1.473 1.00 0.00 N ATOM 165 CA GLN A 13 14.190 -0.687 1.990 1.00 0.00 C ATOM 166 C GLN A 13 15.419 -0.900 2.881 1.00 0.00 C ATOM 167 O GLN A 13 15.414 -1.737 3.765 1.00 0.00 O ATOM 168 CB GLN A 13 14.240 -1.665 0.814 1.00 0.00 C ATOM 169 CG GLN A 13 13.470 -2.936 1.175 1.00 0.00 C ATOM 170 CD GLN A 13 12.011 -2.791 0.738 1.00 0.00 C ATOM 171 OE1 GLN A 13 11.323 -1.885 1.165 1.00 0.00 O ATOM 172 NE2 GLN A 13 11.508 -3.654 -0.102 1.00 0.00 N ATOM 0 H GLN A 13 14.207 0.797 0.457 1.00 0.00 H new ATOM 0 HA GLN A 13 13.288 -0.863 2.576 1.00 0.00 H new ATOM 0 HB2 GLN A 13 13.807 -1.205 -0.074 1.00 0.00 H new ATOM 0 HB3 GLN A 13 15.275 -1.910 0.574 1.00 0.00 H new ATOM 0 HG2 GLN A 13 13.923 -3.799 0.687 1.00 0.00 H new ATOM 0 HG3 GLN A 13 13.523 -3.113 2.249 1.00 0.00 H new ATOM 0 HE21 GLN A 13 12.086 -4.414 -0.460 1.00 0.00 H new ATOM 0 HE22 GLN A 13 10.536 -3.568 -0.401 1.00 0.00 H new ATOM 181 N GLY A 14 16.471 -0.154 2.653 1.00 0.00 N ATOM 182 CA GLY A 14 17.703 -0.315 3.482 1.00 0.00 C ATOM 183 C GLY A 14 17.440 0.188 4.903 1.00 0.00 C ATOM 184 O GLY A 14 17.916 -0.384 5.867 1.00 0.00 O ATOM 0 H GLY A 14 16.529 0.560 1.927 1.00 0.00 H new ATOM 0 HA2 GLY A 14 18.002 -1.363 3.507 1.00 0.00 H new ATOM 0 HA3 GLY A 14 18.528 0.241 3.036 1.00 0.00 H new ATOM 188 N ILE A 15 16.688 1.252 5.041 1.00 0.00 N ATOM 189 CA ILE A 15 16.394 1.793 6.401 1.00 0.00 C ATOM 190 C ILE A 15 15.445 0.841 7.132 1.00 0.00 C ATOM 191 O ILE A 15 15.525 0.678 8.335 1.00 0.00 O ATOM 192 CB ILE A 15 15.742 3.171 6.278 1.00 0.00 C ATOM 193 CG1 ILE A 15 16.627 4.083 5.423 1.00 0.00 C ATOM 194 CG2 ILE A 15 15.581 3.787 7.669 1.00 0.00 C ATOM 195 CD1 ILE A 15 15.828 5.315 4.997 1.00 0.00 C ATOM 0 H ILE A 15 16.266 1.768 4.269 1.00 0.00 H new ATOM 0 HA ILE A 15 17.323 1.884 6.963 1.00 0.00 H new ATOM 0 HB ILE A 15 14.764 3.065 5.809 1.00 0.00 H new ATOM 0 HG12 ILE A 15 17.509 4.386 5.988 1.00 0.00 H new ATOM 0 HG13 ILE A 15 16.981 3.544 4.544 1.00 0.00 H new ATOM 0 HG21 ILE A 15 15.116 4.769 7.580 1.00 0.00 H new ATOM 0 HG22 ILE A 15 14.952 3.142 8.282 1.00 0.00 H new ATOM 0 HG23 ILE A 15 16.560 3.890 8.137 1.00 0.00 H new ATOM 0 HD11 ILE A 15 16.457 5.964 4.389 1.00 0.00 H new ATOM 0 HD12 ILE A 15 14.960 5.003 4.416 1.00 0.00 H new ATOM 0 HD13 ILE A 15 15.496 5.857 5.882 1.00 0.00 H new ATOM 207 N LEU A 16 14.552 0.212 6.412 1.00 0.00 N ATOM 208 CA LEU A 16 13.593 -0.735 7.055 1.00 0.00 C ATOM 209 C LEU A 16 14.355 -1.951 7.588 1.00 0.00 C ATOM 210 O LEU A 16 13.959 -2.561 8.563 1.00 0.00 O ATOM 211 CB LEU A 16 12.557 -1.191 6.021 1.00 0.00 C ATOM 212 CG LEU A 16 11.173 -1.250 6.670 1.00 0.00 C ATOM 213 CD1 LEU A 16 10.098 -1.240 5.583 1.00 0.00 C ATOM 214 CD2 LEU A 16 11.050 -2.535 7.494 1.00 0.00 C ATOM 0 H LEU A 16 14.446 0.314 5.403 1.00 0.00 H new ATOM 0 HA LEU A 16 13.086 -0.236 7.881 1.00 0.00 H new ATOM 0 HB2 LEU A 16 12.544 -0.502 5.176 1.00 0.00 H new ATOM 0 HB3 LEU A 16 12.828 -2.171 5.629 1.00 0.00 H new ATOM 0 HG LEU A 16 11.041 -0.385 7.320 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.112 -1.282 6.046 1.00 0.00 H new ATOM 0 HD12 LEU A 16 10.184 -0.326 4.995 1.00 0.00 H new ATOM 0 HD13 LEU A 16 10.230 -2.104 4.932 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.064 -2.578 7.957 1.00 0.00 H new ATOM 0 HD22 LEU A 16 11.183 -3.399 6.843 1.00 0.00 H new ATOM 0 HD23 LEU A 16 11.816 -2.544 8.270 1.00 0.00 H new ATOM 226 N PHE A 17 15.442 -2.307 6.952 1.00 0.00 N ATOM 227 CA PHE A 17 16.233 -3.484 7.414 1.00 0.00 C ATOM 228 C PHE A 17 16.930 -3.146 8.732 1.00 0.00 C ATOM 229 O PHE A 17 17.023 -3.971 9.623 1.00 0.00 O ATOM 230 CB PHE A 17 17.283 -3.838 6.357 1.00 0.00 C ATOM 231 CG PHE A 17 17.506 -5.331 6.346 1.00 0.00 C ATOM 232 CD1 PHE A 17 16.498 -6.186 5.886 1.00 0.00 C ATOM 233 CD2 PHE A 17 18.722 -5.860 6.796 1.00 0.00 C ATOM 234 CE1 PHE A 17 16.705 -7.570 5.875 1.00 0.00 C ATOM 235 CE2 PHE A 17 18.929 -7.244 6.785 1.00 0.00 C ATOM 236 CZ PHE A 17 17.921 -8.100 6.324 1.00 0.00 C ATOM 0 H PHE A 17 15.815 -1.831 6.131 1.00 0.00 H new ATOM 0 HA PHE A 17 15.567 -4.333 7.564 1.00 0.00 H new ATOM 0 HB2 PHE A 17 16.952 -3.502 5.374 1.00 0.00 H new ATOM 0 HB3 PHE A 17 18.219 -3.322 6.572 1.00 0.00 H new ATOM 0 HD1 PHE A 17 15.560 -5.778 5.539 1.00 0.00 H new ATOM 0 HD2 PHE A 17 19.500 -5.200 7.151 1.00 0.00 H new ATOM 0 HE1 PHE A 17 15.927 -8.229 5.520 1.00 0.00 H new ATOM 0 HE2 PHE A 17 19.867 -7.652 7.132 1.00 0.00 H new ATOM 0 HZ PHE A 17 18.081 -9.168 6.315 1.00 0.00 H new ATOM 246 N ALA A 18 17.423 -1.941 8.861 1.00 0.00 N ATOM 247 CA ALA A 18 18.120 -1.540 10.119 1.00 0.00 C ATOM 248 C ALA A 18 17.126 -1.545 11.282 1.00 0.00 C ATOM 249 O ALA A 18 17.484 -1.820 12.412 1.00 0.00 O ATOM 250 CB ALA A 18 18.700 -0.134 9.951 1.00 0.00 C ATOM 0 H ALA A 18 17.372 -1.215 8.146 1.00 0.00 H new ATOM 0 HA ALA A 18 18.924 -2.245 10.329 1.00 0.00 H new ATOM 0 HB1 ALA A 18 19.210 0.161 10.868 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.410 -0.130 9.124 1.00 0.00 H new ATOM 0 HB3 ALA A 18 17.894 0.569 9.741 1.00 0.00 H new ATOM 256 N LEU A 19 15.883 -1.240 11.014 1.00 0.00 N ATOM 257 CA LEU A 19 14.858 -1.224 12.100 1.00 0.00 C ATOM 258 C LEU A 19 14.409 -2.657 12.401 1.00 0.00 C ATOM 259 O LEU A 19 14.019 -2.972 13.510 1.00 0.00 O ATOM 260 CB LEU A 19 13.654 -0.387 11.650 1.00 0.00 C ATOM 261 CG LEU A 19 13.716 0.999 12.300 1.00 0.00 C ATOM 262 CD1 LEU A 19 13.211 2.052 11.311 1.00 0.00 C ATOM 263 CD2 LEU A 19 12.837 1.017 13.552 1.00 0.00 C ATOM 0 H LEU A 19 15.532 -1.000 10.087 1.00 0.00 H new ATOM 0 HA LEU A 19 15.287 -0.786 13.001 1.00 0.00 H new ATOM 0 HB2 LEU A 19 13.652 -0.290 10.564 1.00 0.00 H new ATOM 0 HB3 LEU A 19 12.727 -0.888 11.927 1.00 0.00 H new ATOM 0 HG LEU A 19 14.747 1.222 12.575 1.00 0.00 H new ATOM 0 HD11 LEU A 19 13.256 3.038 11.775 1.00 0.00 H new ATOM 0 HD12 LEU A 19 13.836 2.042 10.418 1.00 0.00 H new ATOM 0 HD13 LEU A 19 12.181 1.827 11.035 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.882 2.003 14.014 1.00 0.00 H new ATOM 0 HD22 LEU A 19 11.807 0.792 13.277 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.195 0.269 14.259 1.00 0.00 H new ATOM 275 N LEU A 20 14.461 -3.525 11.421 1.00 0.00 N ATOM 276 CA LEU A 20 14.040 -4.940 11.643 1.00 0.00 C ATOM 277 C LEU A 20 14.962 -5.590 12.677 1.00 0.00 C ATOM 278 O LEU A 20 14.516 -6.075 13.699 1.00 0.00 O ATOM 279 CB LEU A 20 14.128 -5.708 10.321 1.00 0.00 C ATOM 280 CG LEU A 20 12.754 -5.730 9.649 1.00 0.00 C ATOM 281 CD1 LEU A 20 12.926 -5.896 8.138 1.00 0.00 C ATOM 282 CD2 LEU A 20 11.939 -6.901 10.201 1.00 0.00 C ATOM 0 H LEU A 20 14.778 -3.313 10.475 1.00 0.00 H new ATOM 0 HA LEU A 20 13.014 -4.963 12.009 1.00 0.00 H new ATOM 0 HB2 LEU A 20 14.858 -5.237 9.663 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.472 -6.726 10.502 1.00 0.00 H new ATOM 0 HG LEU A 20 12.234 -4.794 9.853 1.00 0.00 H new ATOM 0 HD11 LEU A 20 11.947 -5.912 7.660 1.00 0.00 H new ATOM 0 HD12 LEU A 20 13.509 -5.063 7.744 1.00 0.00 H new ATOM 0 HD13 LEU A 20 13.445 -6.832 7.932 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.959 -6.919 9.724 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.460 -7.836 9.995 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.816 -6.783 11.278 1.00 0.00 H new ATOM 294 N GLY A 21 16.244 -5.602 12.414 1.00 0.00 N ATOM 295 CA GLY A 21 17.206 -6.217 13.374 1.00 0.00 C ATOM 296 C GLY A 21 17.260 -5.380 14.654 1.00 0.00 C ATOM 297 O GLY A 21 17.127 -5.895 15.748 1.00 0.00 O ATOM 0 H GLY A 21 16.666 -5.210 11.572 1.00 0.00 H new ATOM 0 HA2 GLY A 21 16.901 -7.237 13.607 1.00 0.00 H new ATOM 0 HA3 GLY A 21 18.197 -6.276 12.924 1.00 0.00 H new ATOM 301 N ALA A 22 17.454 -4.092 14.522 1.00 0.00 N ATOM 302 CA ALA A 22 17.520 -3.211 15.725 1.00 0.00 C ATOM 303 C ALA A 22 16.103 -2.820 16.150 1.00 0.00 C ATOM 304 O ALA A 22 15.138 -3.444 15.755 1.00 0.00 O ATOM 305 CB ALA A 22 18.318 -1.949 15.392 1.00 0.00 C ATOM 0 H ALA A 22 17.570 -3.612 13.629 1.00 0.00 H new ATOM 0 HA ALA A 22 18.010 -3.746 16.539 1.00 0.00 H new ATOM 0 HB1 ALA A 22 18.366 -1.306 16.271 1.00 0.00 H new ATOM 0 HB2 ALA A 22 19.328 -2.226 15.090 1.00 0.00 H new ATOM 0 HB3 ALA A 22 17.830 -1.414 14.577 1.00 0.00 H new HETATM 311 N NH2 A 23 15.936 -1.801 16.947 1.00 0.00 N TER 314 NH2 A 23