USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 212 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -90:sc= -0.477 USER MOD Single : A 12 SER OG : rot 180:sc= 0.143 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 94:sc= 1.23 USER MOD Single : A 30 ASN : amide:sc= -0.375 K(o=-0.37,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -13.862 16.080 0.102 1.00 0.00 N ATOM 2 CA PRO A 1 -14.252 15.827 -1.320 1.00 0.00 C ATOM 3 C PRO A 1 -13.366 14.737 -1.927 1.00 0.00 C ATOM 4 O PRO A 1 -12.535 14.155 -1.257 1.00 0.00 O ATOM 5 CB PRO A 1 -14.030 17.156 -2.033 1.00 0.00 C ATOM 6 CG PRO A 1 -13.008 17.848 -1.215 1.00 0.00 C ATOM 7 CD PRO A 1 -13.238 17.416 0.203 1.00 0.00 C ATOM 0 H2 PRO A 1 -13.211 15.363 0.421 1.00 0.00 H new ATOM 0 H3 PRO A 1 -14.682 16.028 0.706 1.00 0.00 H new ATOM 0 HA PRO A 1 -15.282 15.483 -1.410 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -13.685 17.005 -3.056 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -14.952 17.735 -2.090 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -12.003 17.583 -1.544 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -13.100 18.930 -1.311 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -12.301 17.373 0.759 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -13.888 18.116 0.728 1.00 0.00 H new ATOM 17 N ALA A 2 -13.535 14.456 -3.190 1.00 0.00 N ATOM 18 CA ALA A 2 -12.700 13.403 -3.838 1.00 0.00 C ATOM 19 C ALA A 2 -12.097 13.935 -5.140 1.00 0.00 C ATOM 20 O ALA A 2 -12.187 13.311 -6.179 1.00 0.00 O ATOM 21 CB ALA A 2 -13.667 12.253 -4.126 1.00 0.00 C ATOM 0 H ALA A 2 -14.214 14.909 -3.801 1.00 0.00 H new ATOM 0 HA ALA A 2 -11.868 13.088 -3.208 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -13.128 11.436 -4.605 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -14.103 11.902 -3.191 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -14.460 12.601 -4.788 1.00 0.00 H new ATOM 27 N ILE A 3 -11.481 15.085 -5.093 1.00 0.00 N ATOM 28 CA ILE A 3 -10.873 15.655 -6.330 1.00 0.00 C ATOM 29 C ILE A 3 -9.347 15.544 -6.268 1.00 0.00 C ATOM 30 O ILE A 3 -8.738 14.810 -7.019 1.00 0.00 O ATOM 31 CB ILE A 3 -11.303 17.123 -6.346 1.00 0.00 C ATOM 32 CG1 ILE A 3 -12.787 17.228 -5.980 1.00 0.00 C ATOM 33 CG2 ILE A 3 -11.084 17.702 -7.745 1.00 0.00 C ATOM 34 CD1 ILE A 3 -13.188 18.701 -5.898 1.00 0.00 C ATOM 0 H ILE A 3 -11.372 15.654 -4.253 1.00 0.00 H new ATOM 0 HA ILE A 3 -11.195 15.127 -7.228 1.00 0.00 H new ATOM 0 HB ILE A 3 -10.710 17.681 -5.622 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -13.394 16.716 -6.727 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -12.973 16.736 -5.026 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -11.390 18.748 -7.758 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -10.029 17.629 -8.008 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -11.677 17.142 -8.468 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -14.244 18.777 -5.638 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -12.590 19.199 -5.135 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -13.017 19.179 -6.863 1.00 0.00 H new ATOM 46 N TYR A 4 -8.725 16.270 -5.379 1.00 0.00 N ATOM 47 CA TYR A 4 -7.238 16.206 -5.272 1.00 0.00 C ATOM 48 C TYR A 4 -6.825 16.113 -3.812 1.00 0.00 C ATOM 49 O TYR A 4 -5.723 16.455 -3.431 1.00 0.00 O ATOM 50 CB TYR A 4 -6.745 17.507 -5.882 1.00 0.00 C ATOM 51 CG TYR A 4 -5.986 17.208 -7.148 1.00 0.00 C ATOM 52 CD1 TYR A 4 -6.677 16.816 -8.300 1.00 0.00 C ATOM 53 CD2 TYR A 4 -4.592 17.323 -7.169 1.00 0.00 C ATOM 54 CE1 TYR A 4 -5.972 16.539 -9.477 1.00 0.00 C ATOM 55 CE2 TYR A 4 -3.886 17.045 -8.346 1.00 0.00 C ATOM 56 CZ TYR A 4 -4.576 16.653 -9.500 1.00 0.00 C ATOM 57 OH TYR A 4 -3.880 16.380 -10.660 1.00 0.00 O ATOM 0 H TYR A 4 -9.181 16.904 -4.723 1.00 0.00 H new ATOM 0 HA TYR A 4 -6.822 15.335 -5.778 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -7.588 18.164 -6.097 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.103 18.033 -5.175 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -7.753 16.727 -8.281 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -4.061 17.626 -6.279 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -6.504 16.237 -10.367 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -2.810 17.133 -8.364 1.00 0.00 H new ATOM 0 HH TYR A 4 -2.921 16.509 -10.504 1.00 0.00 H new ATOM 67 N ILE A 5 -7.715 15.652 -3.004 1.00 0.00 N ATOM 68 CA ILE A 5 -7.422 15.517 -1.549 1.00 0.00 C ATOM 69 C ILE A 5 -6.881 14.126 -1.245 1.00 0.00 C ATOM 70 O ILE A 5 -7.020 13.607 -0.155 1.00 0.00 O ATOM 71 CB ILE A 5 -8.759 15.720 -0.861 1.00 0.00 C ATOM 72 CG1 ILE A 5 -9.380 17.037 -1.330 1.00 0.00 C ATOM 73 CG2 ILE A 5 -8.542 15.758 0.649 1.00 0.00 C ATOM 74 CD1 ILE A 5 -8.441 18.196 -0.987 1.00 0.00 C ATOM 0 H ILE A 5 -8.650 15.356 -3.283 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.671 16.233 -1.213 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.432 14.900 -1.111 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.558 17.005 -2.405 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -10.348 17.186 -0.851 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.499 15.904 1.151 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -8.100 14.817 0.977 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -7.872 16.580 0.900 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -8.884 19.134 -1.321 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.286 18.232 0.091 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.483 18.048 -1.486 1.00 0.00 H new ATOM 86 N GLY A 6 -6.268 13.531 -2.209 1.00 0.00 N ATOM 87 CA GLY A 6 -5.698 12.167 -2.020 1.00 0.00 C ATOM 88 C GLY A 6 -4.648 11.901 -3.099 1.00 0.00 C ATOM 89 O GLY A 6 -4.620 10.849 -3.707 1.00 0.00 O ATOM 0 H GLY A 6 -6.130 13.929 -3.138 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.248 12.083 -1.031 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.489 11.419 -2.075 1.00 0.00 H new ATOM 93 N ALA A 7 -3.783 12.847 -3.342 1.00 0.00 N ATOM 94 CA ALA A 7 -2.733 12.650 -4.382 1.00 0.00 C ATOM 95 C ALA A 7 -1.502 11.974 -3.773 1.00 0.00 C ATOM 96 O ALA A 7 -0.409 12.064 -4.297 1.00 0.00 O ATOM 97 CB ALA A 7 -2.389 14.058 -4.868 1.00 0.00 C ATOM 0 H ALA A 7 -3.758 13.748 -2.865 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.073 12.010 -5.196 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.620 13.999 -5.638 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.281 14.528 -5.281 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.020 14.652 -4.032 1.00 0.00 H new ATOM 103 N THR A 8 -1.671 11.295 -2.671 1.00 0.00 N ATOM 104 CA THR A 8 -0.510 10.612 -2.032 1.00 0.00 C ATOM 105 C THR A 8 -0.709 9.094 -2.066 1.00 0.00 C ATOM 106 O THR A 8 -1.719 8.602 -2.527 1.00 0.00 O ATOM 107 CB THR A 8 -0.494 11.117 -0.588 1.00 0.00 C ATOM 108 OG1 THR A 8 0.354 10.287 0.193 1.00 0.00 O ATOM 109 CG2 THR A 8 -1.913 11.082 -0.018 1.00 0.00 C ATOM 0 H THR A 8 -2.561 11.184 -2.186 1.00 0.00 H new ATOM 0 HA THR A 8 0.427 10.824 -2.547 1.00 0.00 H new ATOM 0 HB THR A 8 -0.121 12.141 -0.565 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.169 9.551 0.573 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.901 11.442 1.011 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.562 11.720 -0.618 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.289 10.059 -0.040 1.00 0.00 H new ATOM 117 N VAL A 9 0.247 8.350 -1.583 1.00 0.00 N ATOM 118 CA VAL A 9 0.110 6.864 -1.589 1.00 0.00 C ATOM 119 C VAL A 9 0.680 6.274 -0.297 1.00 0.00 C ATOM 120 O VAL A 9 0.097 5.394 0.304 1.00 0.00 O ATOM 121 CB VAL A 9 0.922 6.398 -2.798 1.00 0.00 C ATOM 122 CG1 VAL A 9 0.709 4.899 -3.009 1.00 0.00 C ATOM 123 CG2 VAL A 9 0.463 7.158 -4.044 1.00 0.00 C ATOM 0 H VAL A 9 1.116 8.705 -1.185 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.930 6.545 -1.649 1.00 0.00 H new ATOM 0 HB VAL A 9 1.980 6.593 -2.622 1.00 0.00 H new ATOM 0 HG11 VAL A 9 1.288 4.567 -3.871 1.00 0.00 H new ATOM 0 HG12 VAL A 9 1.036 4.357 -2.122 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.349 4.703 -3.185 1.00 0.00 H new ATOM 0 HG21 VAL A 9 1.041 6.826 -4.906 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.595 6.963 -4.220 1.00 0.00 H new ATOM 0 HG23 VAL A 9 0.615 8.227 -3.895 1.00 0.00 H new ATOM 133 N GLY A 10 1.817 6.749 0.134 1.00 0.00 N ATOM 134 CA GLY A 10 2.422 6.212 1.386 1.00 0.00 C ATOM 135 C GLY A 10 3.463 5.148 1.034 1.00 0.00 C ATOM 136 O GLY A 10 3.125 4.012 0.766 1.00 0.00 O ATOM 0 H GLY A 10 2.353 7.485 -0.326 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.888 7.018 1.952 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.648 5.782 2.021 1.00 0.00 H new ATOM 140 N PRO A 11 4.703 5.557 1.049 1.00 0.00 N ATOM 141 CA PRO A 11 5.816 4.630 0.728 1.00 0.00 C ATOM 142 C PRO A 11 6.044 3.650 1.881 1.00 0.00 C ATOM 143 O PRO A 11 6.214 2.464 1.676 1.00 0.00 O ATOM 144 CB PRO A 11 7.015 5.559 0.559 1.00 0.00 C ATOM 145 CG PRO A 11 6.680 6.776 1.360 1.00 0.00 C ATOM 146 CD PRO A 11 5.178 6.908 1.363 1.00 0.00 C ATOM 0 HA PRO A 11 5.626 4.020 -0.155 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.931 5.090 0.919 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.175 5.809 -0.490 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.060 6.684 2.377 1.00 0.00 H new ATOM 0 HG3 PRO A 11 7.143 7.662 0.926 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.809 7.246 2.331 1.00 0.00 H new ATOM 0 HD3 PRO A 11 4.839 7.632 0.622 1.00 0.00 H new ATOM 154 N SER A 12 6.051 4.135 3.092 1.00 0.00 N ATOM 155 CA SER A 12 6.270 3.231 4.257 1.00 0.00 C ATOM 156 C SER A 12 5.114 2.233 4.379 1.00 0.00 C ATOM 157 O SER A 12 5.267 1.058 4.117 1.00 0.00 O ATOM 158 CB SER A 12 6.310 4.153 5.475 1.00 0.00 C ATOM 159 OG SER A 12 5.393 5.223 5.284 1.00 0.00 O ATOM 0 H SER A 12 5.915 5.118 3.326 1.00 0.00 H new ATOM 0 HA SER A 12 7.185 2.647 4.157 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.054 3.596 6.376 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.318 4.543 5.617 1.00 0.00 H new ATOM 0 HG SER A 12 5.415 5.816 6.064 1.00 0.00 H new ATOM 165 N VAL A 13 3.960 2.695 4.774 1.00 0.00 N ATOM 166 CA VAL A 13 2.795 1.775 4.911 1.00 0.00 C ATOM 167 C VAL A 13 2.739 0.815 3.721 1.00 0.00 C ATOM 168 O VAL A 13 2.294 -0.310 3.837 1.00 0.00 O ATOM 169 CB VAL A 13 1.569 2.688 4.925 1.00 0.00 C ATOM 170 CG1 VAL A 13 0.299 1.839 4.847 1.00 0.00 C ATOM 171 CG2 VAL A 13 1.558 3.504 6.220 1.00 0.00 C ATOM 0 H VAL A 13 3.773 3.670 5.008 1.00 0.00 H new ATOM 0 HA VAL A 13 2.855 1.162 5.810 1.00 0.00 H new ATOM 0 HB VAL A 13 1.608 3.362 4.069 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.575 2.490 4.857 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.307 1.256 3.926 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.259 1.165 5.703 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.684 4.156 6.232 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.519 2.829 7.075 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.463 4.109 6.277 1.00 0.00 H new ATOM 181 N TRP A 14 3.189 1.249 2.575 1.00 0.00 N ATOM 182 CA TRP A 14 3.165 0.360 1.378 1.00 0.00 C ATOM 183 C TRP A 14 4.094 -0.837 1.593 1.00 0.00 C ATOM 184 O TRP A 14 3.681 -1.977 1.516 1.00 0.00 O ATOM 185 CB TRP A 14 3.666 1.233 0.228 1.00 0.00 C ATOM 186 CG TRP A 14 4.012 0.370 -0.944 1.00 0.00 C ATOM 187 CD1 TRP A 14 5.262 0.169 -1.418 1.00 0.00 C ATOM 188 CD2 TRP A 14 3.121 -0.407 -1.798 1.00 0.00 C ATOM 189 NE1 TRP A 14 5.196 -0.682 -2.507 1.00 0.00 N ATOM 190 CE2 TRP A 14 3.898 -1.064 -2.779 1.00 0.00 C ATOM 191 CE3 TRP A 14 1.728 -0.602 -1.813 1.00 0.00 C ATOM 192 CZ2 TRP A 14 3.315 -1.888 -3.744 1.00 0.00 C ATOM 193 CZ3 TRP A 14 1.137 -1.431 -2.782 1.00 0.00 C ATOM 194 CH2 TRP A 14 1.930 -2.072 -3.746 1.00 0.00 C ATOM 0 H TRP A 14 3.572 2.181 2.416 1.00 0.00 H new ATOM 0 HA TRP A 14 2.172 -0.042 1.179 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.900 1.956 -0.053 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.540 1.802 0.544 1.00 0.00 H new ATOM 0 HD1 TRP A 14 6.165 0.602 -1.013 1.00 0.00 H new ATOM 0 HE1 TRP A 14 6.007 -0.989 -3.043 1.00 0.00 H new ATOM 0 HE3 TRP A 14 1.109 -0.112 -1.076 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 3.930 -2.379 -4.483 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.067 -1.575 -2.785 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.470 -2.707 -4.489 1.00 0.00 H new ATOM 205 N ALA A 15 5.346 -0.588 1.868 1.00 0.00 N ATOM 206 CA ALA A 15 6.296 -1.716 2.093 1.00 0.00 C ATOM 207 C ALA A 15 5.754 -2.644 3.181 1.00 0.00 C ATOM 208 O ALA A 15 6.025 -3.829 3.194 1.00 0.00 O ATOM 209 CB ALA A 15 7.598 -1.054 2.546 1.00 0.00 C ATOM 0 H ALA A 15 5.751 0.345 1.946 1.00 0.00 H new ATOM 0 HA ALA A 15 6.442 -2.323 1.200 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.350 -1.821 2.732 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.953 -0.379 1.767 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.420 -0.490 3.462 1.00 0.00 H new ATOM 215 N TYR A 16 4.984 -2.116 4.093 1.00 0.00 N ATOM 216 CA TYR A 16 4.417 -2.968 5.177 1.00 0.00 C ATOM 217 C TYR A 16 3.373 -3.922 4.595 1.00 0.00 C ATOM 218 O TYR A 16 3.375 -5.106 4.868 1.00 0.00 O ATOM 219 CB TYR A 16 3.765 -1.986 6.150 1.00 0.00 C ATOM 220 CG TYR A 16 3.391 -2.708 7.423 1.00 0.00 C ATOM 221 CD1 TYR A 16 4.387 -3.294 8.214 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.049 -2.791 7.813 1.00 0.00 C ATOM 223 CE1 TYR A 16 4.041 -3.961 9.395 1.00 0.00 C ATOM 224 CE2 TYR A 16 1.703 -3.458 8.994 1.00 0.00 C ATOM 225 CZ TYR A 16 2.698 -4.043 9.785 1.00 0.00 C ATOM 226 OH TYR A 16 2.357 -4.701 10.949 1.00 0.00 O ATOM 0 H TYR A 16 4.723 -1.131 4.134 1.00 0.00 H new ATOM 0 HA TYR A 16 5.174 -3.581 5.666 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.451 -1.168 6.372 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.878 -1.544 5.697 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.422 -3.231 7.913 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.281 -2.340 7.203 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.809 -4.412 10.005 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.668 -3.521 9.295 1.00 0.00 H new ATOM 0 HH TYR A 16 1.386 -4.664 11.073 1.00 0.00 H new ATOM 236 N LEU A 17 2.480 -3.413 3.790 1.00 0.00 N ATOM 237 CA LEU A 17 1.435 -4.287 3.186 1.00 0.00 C ATOM 238 C LEU A 17 2.092 -5.296 2.233 1.00 0.00 C ATOM 239 O LEU A 17 1.538 -6.336 1.935 1.00 0.00 O ATOM 240 CB LEU A 17 0.492 -3.310 2.453 1.00 0.00 C ATOM 241 CG LEU A 17 0.445 -3.597 0.946 1.00 0.00 C ATOM 242 CD1 LEU A 17 -0.412 -4.837 0.687 1.00 0.00 C ATOM 243 CD2 LEU A 17 -0.168 -2.396 0.220 1.00 0.00 C ATOM 0 H LEU A 17 2.429 -2.429 3.525 1.00 0.00 H new ATOM 0 HA LEU A 17 0.887 -4.882 3.916 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.512 -3.389 2.871 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.827 -2.286 2.619 1.00 0.00 H new ATOM 0 HG LEU A 17 1.456 -3.771 0.578 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.445 -5.040 -0.383 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.020 -5.693 1.205 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.423 -4.663 1.054 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.203 -2.597 -0.851 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.179 -2.224 0.590 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.441 -1.511 0.403 1.00 0.00 H new ATOM 255 N VAL A 18 3.270 -4.996 1.762 1.00 0.00 N ATOM 256 CA VAL A 18 3.966 -5.935 0.836 1.00 0.00 C ATOM 257 C VAL A 18 4.585 -7.087 1.629 1.00 0.00 C ATOM 258 O VAL A 18 4.381 -8.246 1.324 1.00 0.00 O ATOM 259 CB VAL A 18 5.057 -5.099 0.166 1.00 0.00 C ATOM 260 CG1 VAL A 18 5.989 -6.016 -0.627 1.00 0.00 C ATOM 261 CG2 VAL A 18 4.412 -4.086 -0.783 1.00 0.00 C ATOM 0 H VAL A 18 3.782 -4.141 1.978 1.00 0.00 H new ATOM 0 HA VAL A 18 3.287 -6.376 0.106 1.00 0.00 H new ATOM 0 HB VAL A 18 5.629 -4.571 0.929 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.767 -5.420 -1.104 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.449 -6.739 0.047 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.417 -6.544 -1.390 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.189 -3.489 -1.261 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.840 -4.615 -1.545 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.747 -3.431 -0.219 1.00 0.00 H new ATOM 271 N ALA A 19 5.342 -6.777 2.647 1.00 0.00 N ATOM 272 CA ALA A 19 5.974 -7.854 3.462 1.00 0.00 C ATOM 273 C ALA A 19 4.901 -8.773 4.052 1.00 0.00 C ATOM 274 O ALA A 19 5.062 -9.976 4.106 1.00 0.00 O ATOM 275 CB ALA A 19 6.723 -7.120 4.575 1.00 0.00 C ATOM 0 H ALA A 19 5.550 -5.825 2.949 1.00 0.00 H new ATOM 0 HA ALA A 19 6.638 -8.483 2.869 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.217 -7.846 5.221 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.469 -6.458 4.136 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.017 -6.533 5.163 1.00 0.00 H new ATOM 281 N LEU A 20 3.808 -8.215 4.497 1.00 0.00 N ATOM 282 CA LEU A 20 2.727 -9.058 5.085 1.00 0.00 C ATOM 283 C LEU A 20 2.103 -9.949 4.007 1.00 0.00 C ATOM 284 O LEU A 20 2.010 -11.151 4.159 1.00 0.00 O ATOM 285 CB LEU A 20 1.696 -8.065 5.623 1.00 0.00 C ATOM 286 CG LEU A 20 1.537 -8.261 7.131 1.00 0.00 C ATOM 287 CD1 LEU A 20 0.483 -7.288 7.663 1.00 0.00 C ATOM 288 CD2 LEU A 20 1.090 -9.697 7.412 1.00 0.00 C ATOM 0 H LEU A 20 3.617 -7.213 4.479 1.00 0.00 H new ATOM 0 HA LEU A 20 3.101 -9.720 5.866 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.013 -7.044 5.410 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.738 -8.212 5.124 1.00 0.00 H new ATOM 0 HG LEU A 20 2.490 -8.072 7.625 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.369 -7.427 8.738 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.798 -6.264 7.461 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.470 -7.478 7.169 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.976 -9.839 8.487 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.137 -9.885 6.918 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.839 -10.392 7.032 1.00 0.00 H new ATOM 300 N VAL A 21 1.674 -9.369 2.919 1.00 0.00 N ATOM 301 CA VAL A 21 1.056 -10.183 1.834 1.00 0.00 C ATOM 302 C VAL A 21 2.061 -11.206 1.298 1.00 0.00 C ATOM 303 O VAL A 21 1.693 -12.203 0.708 1.00 0.00 O ATOM 304 CB VAL A 21 0.687 -9.177 0.745 1.00 0.00 C ATOM 305 CG1 VAL A 21 0.161 -9.922 -0.483 1.00 0.00 C ATOM 306 CG2 VAL A 21 -0.397 -8.232 1.271 1.00 0.00 C ATOM 0 H VAL A 21 1.725 -8.367 2.735 1.00 0.00 H new ATOM 0 HA VAL A 21 0.189 -10.743 2.184 1.00 0.00 H new ATOM 0 HB VAL A 21 1.570 -8.601 0.469 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.102 -9.204 -1.259 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.932 -10.595 -0.858 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.722 -10.499 -0.208 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.661 -7.514 0.495 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.280 -8.809 1.547 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.023 -7.700 2.146 1.00 0.00 H new ATOM 316 N GLY A 22 3.328 -10.967 1.496 1.00 0.00 N ATOM 317 CA GLY A 22 4.354 -11.925 0.996 1.00 0.00 C ATOM 318 C GLY A 22 4.335 -13.192 1.851 1.00 0.00 C ATOM 319 O GLY A 22 4.213 -14.291 1.347 1.00 0.00 O ATOM 0 H GLY A 22 3.697 -10.150 1.982 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.155 -12.175 -0.046 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.342 -11.466 1.031 1.00 0.00 H new ATOM 323 N ALA A 23 4.453 -13.050 3.144 1.00 0.00 N ATOM 324 CA ALA A 23 4.440 -14.248 4.031 1.00 0.00 C ATOM 325 C ALA A 23 3.191 -15.092 3.763 1.00 0.00 C ATOM 326 O ALA A 23 3.243 -16.306 3.742 1.00 0.00 O ATOM 327 CB ALA A 23 4.417 -13.689 5.453 1.00 0.00 C ATOM 0 H ALA A 23 4.558 -12.156 3.624 1.00 0.00 H new ATOM 0 HA ALA A 23 5.301 -14.895 3.863 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.406 -14.512 6.167 1.00 0.00 H new ATOM 0 HB2 ALA A 23 5.304 -13.077 5.618 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.524 -13.079 5.590 1.00 0.00 H new ATOM 333 N ALA A 24 2.068 -14.460 3.559 1.00 0.00 N ATOM 334 CA ALA A 24 0.817 -15.227 3.293 1.00 0.00 C ATOM 335 C ALA A 24 0.887 -15.892 1.915 1.00 0.00 C ATOM 336 O ALA A 24 0.362 -16.967 1.707 1.00 0.00 O ATOM 337 CB ALA A 24 -0.303 -14.187 3.331 1.00 0.00 C ATOM 0 H ALA A 24 1.962 -13.446 3.565 1.00 0.00 H new ATOM 0 HA ALA A 24 0.658 -16.022 4.021 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.259 -14.675 3.143 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.325 -13.711 4.311 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.125 -13.432 2.565 1.00 0.00 H new ATOM 343 N ALA A 25 1.532 -15.259 0.974 1.00 0.00 N ATOM 344 CA ALA A 25 1.634 -15.857 -0.389 1.00 0.00 C ATOM 345 C ALA A 25 2.632 -17.016 -0.383 1.00 0.00 C ATOM 346 O ALA A 25 2.651 -17.839 -1.277 1.00 0.00 O ATOM 347 CB ALA A 25 2.133 -14.722 -1.285 1.00 0.00 C ATOM 0 H ALA A 25 1.992 -14.356 1.088 1.00 0.00 H new ATOM 0 HA ALA A 25 0.682 -16.260 -0.736 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.234 -15.084 -2.308 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.419 -13.898 -1.260 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.101 -14.374 -0.926 1.00 0.00 H new ATOM 353 N VAL A 26 3.461 -17.087 0.621 1.00 0.00 N ATOM 354 CA VAL A 26 4.458 -18.194 0.688 1.00 0.00 C ATOM 355 C VAL A 26 3.951 -19.306 1.609 1.00 0.00 C ATOM 356 O VAL A 26 4.465 -20.406 1.611 1.00 0.00 O ATOM 357 CB VAL A 26 5.721 -17.555 1.264 1.00 0.00 C ATOM 358 CG1 VAL A 26 6.871 -18.563 1.213 1.00 0.00 C ATOM 359 CG2 VAL A 26 6.090 -16.322 0.436 1.00 0.00 C ATOM 0 H VAL A 26 3.492 -16.427 1.398 1.00 0.00 H new ATOM 0 HA VAL A 26 4.639 -18.647 -0.287 1.00 0.00 H new ATOM 0 HB VAL A 26 5.540 -17.260 2.298 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.772 -18.108 1.624 1.00 0.00 H new ATOM 0 HG12 VAL A 26 6.609 -19.443 1.800 1.00 0.00 H new ATOM 0 HG13 VAL A 26 7.052 -18.857 0.179 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.991 -15.865 0.846 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.271 -16.618 -0.597 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.271 -15.603 0.469 1.00 0.00 H new ATOM 369 N THR A 27 2.943 -19.027 2.390 1.00 0.00 N ATOM 370 CA THR A 27 2.402 -20.068 3.309 1.00 0.00 C ATOM 371 C THR A 27 1.230 -20.796 2.648 1.00 0.00 C ATOM 372 O THR A 27 0.933 -21.931 2.965 1.00 0.00 O ATOM 373 CB THR A 27 1.930 -19.298 4.545 1.00 0.00 C ATOM 374 OG1 THR A 27 3.032 -18.608 5.118 1.00 0.00 O ATOM 375 CG2 THR A 27 1.350 -20.277 5.566 1.00 0.00 C ATOM 0 H THR A 27 2.471 -18.124 2.431 1.00 0.00 H new ATOM 0 HA THR A 27 3.144 -20.825 3.561 1.00 0.00 H new ATOM 0 HB THR A 27 1.161 -18.581 4.257 1.00 0.00 H new ATOM 0 HG1 THR A 27 3.064 -17.694 4.767 1.00 0.00 H new ATOM 0 HG21 THR A 27 1.014 -19.728 6.446 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.506 -20.806 5.124 1.00 0.00 H new ATOM 0 HG23 THR A 27 2.116 -20.996 5.857 1.00 0.00 H new ATOM 383 N ALA A 28 0.561 -20.153 1.730 1.00 0.00 N ATOM 384 CA ALA A 28 -0.591 -20.810 1.050 1.00 0.00 C ATOM 385 C ALA A 28 -0.089 -21.775 -0.028 1.00 0.00 C ATOM 386 O ALA A 28 -0.767 -22.710 -0.403 1.00 0.00 O ATOM 387 CB ALA A 28 -1.385 -19.666 0.418 1.00 0.00 C ATOM 0 H ALA A 28 0.762 -19.202 1.422 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.199 -21.394 1.741 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.253 -20.070 -0.104 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.717 -18.980 1.197 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -0.752 -19.132 -0.291 1.00 0.00 H new ATOM 393 N ALA A 29 1.097 -21.555 -0.528 1.00 0.00 N ATOM 394 CA ALA A 29 1.641 -22.460 -1.580 1.00 0.00 C ATOM 395 C ALA A 29 2.079 -23.790 -0.960 1.00 0.00 C ATOM 396 O ALA A 29 3.034 -23.851 -0.211 1.00 0.00 O ATOM 397 CB ALA A 29 2.846 -21.716 -2.159 1.00 0.00 C ATOM 0 H ALA A 29 1.712 -20.789 -0.254 1.00 0.00 H new ATOM 0 HA ALA A 29 0.901 -22.695 -2.345 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.304 -22.319 -2.943 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.519 -20.764 -2.578 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.575 -21.534 -1.369 1.00 0.00 H new ATOM 403 N ASN A 30 1.390 -24.854 -1.266 1.00 0.00 N ATOM 404 CA ASN A 30 1.768 -26.178 -0.692 1.00 0.00 C ATOM 405 C ASN A 30 3.281 -26.386 -0.797 1.00 0.00 C ATOM 406 O ASN A 30 3.809 -27.155 -0.011 1.00 0.00 O ATOM 407 CB ASN A 30 1.024 -27.207 -1.544 1.00 0.00 C ATOM 408 CG ASN A 30 1.507 -28.613 -1.187 1.00 0.00 C ATOM 409 OD1 ASN A 30 2.582 -29.020 -1.584 1.00 0.00 O ATOM 410 ND2 ASN A 30 0.755 -29.380 -0.444 1.00 0.00 N ATOM 411 OXT ASN A 30 3.884 -25.772 -1.662 1.00 0.00 O ATOM 0 H ASN A 30 0.582 -24.865 -1.888 1.00 0.00 H new ATOM 0 HA ASN A 30 1.509 -26.260 0.363 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -0.050 -27.126 -1.375 1.00 0.00 H new ATOM 0 HB3 ASN A 30 1.195 -27.010 -2.602 1.00 0.00 H new ATOM 0 HD21 ASN A 30 1.070 -30.318 -0.198 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -0.147 -29.041 -0.110 1.00 0.00 H new TER 418 ASN A 30