USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 200 hydrogens (21 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 NoAdj-H: A 19 DSG HA : A 19 DSG CA : A 13 CYS SG :(H bumps) USER MOD NoAdj-H: A 19 DSG H2 : A 19 DSG N : A 18 LEU C :(H bumps) USER MOD NoAdj-H: A 19 DSG H : A 19 DSG N : A 18 LEU C :(H bumps) USER MOD NoAdj-H: A 22 2TL HA : A 22 2TL CA : A 10 CYS SG :(H bumps) USER MOD NoAdj-H: A 22 2TL H2 : A 22 2TL N : A 21 VAL C :(H bumps) USER MOD NoAdj-H: A 22 2TL H : A 22 2TL N : A 21 VAL C :(H bumps) USER MOD NoAdj-H: A 25 2TL HA : A 25 2TL CA : A 7 CYS SG :(H bumps) USER MOD NoAdj-H: A 25 2TL H2 : A 25 2TL N : A 24 ALA C :(H bumps) USER MOD NoAdj-H: A 25 2TL H : A 25 2TL N : A 24 ALA C :(H bumps) USER MOD NoAdj-H: A 28 DSN HA : A 28 DSN CA : A 4 CYS SG :(H bumps) USER MOD NoAdj-H: A 28 DSN H2 : A 28 DSN N : A 27 ALA C :(H bumps) USER MOD NoAdj-H: A 28 DSN H : A 28 DSN N : A 27 ALA C :(H bumps) USER MOD Single : A 1 ASP N :NH3+ 142:sc= 0.545 (180deg=0.0686) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.0228 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 22 2TL OG1 : rot 44:sc= 0.883 USER MOD Single : A 25 2TL OG1 : rot 57:sc= 0.618 USER MOD Single : A 28 DSN OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot -61:sc= 1.18 USER MOD Single : A 31 SER OG : rot -57:sc= 0.14 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.030 -0.446 -2.821 1.00 62.42 N ATOM 2 CA ASP A 1 0.897 -0.464 -1.649 1.00 10.15 C ATOM 3 C ASP A 1 1.683 -1.769 -1.573 1.00 42.04 C ATOM 4 O ASP A 1 1.389 -2.635 -0.750 1.00 23.42 O ATOM 5 CB ASP A 1 0.071 -0.277 -0.375 1.00 22.43 C ATOM 6 CG ASP A 1 0.929 0.070 0.826 1.00 43.22 C ATOM 7 OD1 ASP A 1 1.544 1.157 0.821 1.00 52.05 O ATOM 8 OD2 ASP A 1 0.987 -0.745 1.770 1.00 31.14 O ATOM 0 H1 ASP A 1 -0.871 0.014 -2.579 1.00 62.42 H new ATOM 0 H2 ASP A 1 0.493 0.082 -3.588 1.00 62.42 H new ATOM 0 H3 ASP A 1 -0.152 -1.421 -3.133 1.00 62.42 H new ATOM 0 HA ASP A 1 1.605 0.360 -1.739 1.00 10.15 H new ATOM 0 HB2 ASP A 1 -0.663 0.513 -0.534 1.00 22.43 H new ATOM 0 HB3 ASP A 1 -0.485 -1.191 -0.169 1.00 22.43 H new ATOM 13 N TRP A 2 2.682 -1.902 -2.438 1.00 60.34 N ATOM 14 CA TRP A 2 3.510 -3.103 -2.471 1.00 11.35 C ATOM 15 C TRP A 2 4.649 -2.952 -3.473 1.00 54.12 C ATOM 16 O TRP A 2 4.511 -2.267 -4.487 1.00 55.51 O ATOM 17 CB TRP A 2 2.660 -4.324 -2.825 1.00 40.11 C ATOM 18 CG TRP A 2 1.995 -4.217 -4.164 1.00 44.41 C ATOM 19 CD1 TRP A 2 2.588 -4.354 -5.387 1.00 3.23 C ATOM 20 CD2 TRP A 2 0.612 -3.948 -4.415 1.00 13.40 C ATOM 21 NE1 TRP A 2 1.656 -4.186 -6.383 1.00 25.24 N ATOM 22 CE2 TRP A 2 0.436 -3.937 -5.813 1.00 1.14 C ATOM 23 CE3 TRP A 2 -0.496 -3.717 -3.595 1.00 53.13 C ATOM 24 CZ2 TRP A 2 -0.802 -3.703 -6.405 1.00 61.32 C ATOM 25 CZ3 TRP A 2 -1.724 -3.485 -4.185 1.00 13.10 C ATOM 26 CH2 TRP A 2 -1.870 -3.480 -5.579 1.00 25.23 C ATOM 0 H TRP A 2 2.939 -1.194 -3.126 1.00 60.34 H new ATOM 0 HA TRP A 2 3.941 -3.245 -1.480 1.00 11.35 H new ATOM 0 HB2 TRP A 2 3.290 -5.213 -2.810 1.00 40.11 H new ATOM 0 HB3 TRP A 2 1.897 -4.461 -2.058 1.00 40.11 H new ATOM 0 HD1 TRP A 2 3.635 -4.564 -5.548 1.00 3.23 H new ATOM 0 HE1 TRP A 2 1.843 -4.238 -7.384 1.00 25.24 H new ATOM 0 HE3 TRP A 2 -0.394 -3.720 -2.520 1.00 53.13 H new ATOM 0 HZ2 TRP A 2 -0.916 -3.698 -7.479 1.00 61.32 H new ATOM 0 HZ3 TRP A 2 -2.587 -3.304 -3.561 1.00 13.10 H new ATOM 0 HH2 TRP A 2 -2.844 -3.297 -6.009 1.00 25.23 H new ATOM 37 N THR A 3 5.775 -3.597 -3.185 1.00 10.53 N ATOM 38 CA THR A 3 6.938 -3.533 -4.061 1.00 32.11 C ATOM 39 C THR A 3 8.019 -4.510 -3.612 1.00 15.00 C ATOM 40 O THR A 3 8.096 -4.869 -2.437 1.00 34.43 O ATOM 41 CB THR A 3 7.532 -2.112 -4.104 1.00 72.52 C ATOM 42 OG1 THR A 3 8.643 -2.073 -5.006 1.00 60.45 O ATOM 43 CG2 THR A 3 7.981 -1.671 -2.719 1.00 73.23 C ATOM 0 H THR A 3 5.906 -4.170 -2.351 1.00 10.53 H new ATOM 0 HA THR A 3 6.597 -3.806 -5.059 1.00 32.11 H new ATOM 0 HB THR A 3 6.758 -1.429 -4.452 1.00 72.52 H new ATOM 0 HG1 THR A 3 9.014 -1.166 -5.029 1.00 60.45 H new ATOM 0 HG21 THR A 3 8.397 -0.665 -2.774 1.00 73.23 H new ATOM 0 HG22 THR A 3 7.127 -1.674 -2.042 1.00 73.23 H new ATOM 0 HG23 THR A 3 8.741 -2.358 -2.347 1.00 73.23 H new ATOM 51 N CYS A 4 8.853 -4.936 -4.554 1.00 74.34 N ATOM 52 CA CYS A 4 9.930 -5.872 -4.256 1.00 42.03 C ATOM 53 C CYS A 4 10.951 -5.243 -3.313 1.00 3.12 C ATOM 54 O CYS A 4 11.673 -5.946 -2.606 1.00 3.35 O ATOM 55 CB CYS A 4 10.619 -6.317 -5.548 1.00 22.12 C ATOM 56 SG CYS A 4 9.621 -7.446 -6.572 1.00 25.13 S ATOM 0 H CYS A 4 8.804 -4.648 -5.531 1.00 74.34 H new ATOM 0 HA CYS A 4 9.496 -6.743 -3.765 1.00 42.03 H new ATOM 0 HB2 CYS A 4 10.868 -5.434 -6.137 1.00 22.12 H new ATOM 0 HB3 CYS A 4 11.559 -6.808 -5.296 1.00 22.12 H new ATOM 61 N TRP A 5 11.005 -3.916 -3.308 1.00 40.03 N ATOM 62 CA TRP A 5 11.937 -3.192 -2.452 1.00 4.13 C ATOM 63 C TRP A 5 11.523 -3.294 -0.988 1.00 25.21 C ATOM 64 O TRP A 5 12.370 -3.371 -0.098 1.00 23.12 O ATOM 65 CB TRP A 5 12.012 -1.723 -2.872 1.00 25.12 C ATOM 66 CG TRP A 5 13.050 -1.457 -3.920 1.00 60.53 C ATOM 67 CD1 TRP A 5 14.333 -1.035 -3.716 1.00 35.12 C ATOM 68 CD2 TRP A 5 12.892 -1.595 -5.337 1.00 13.43 C ATOM 69 NE1 TRP A 5 14.981 -0.901 -4.920 1.00 21.53 N ATOM 70 CE2 TRP A 5 14.119 -1.240 -5.929 1.00 43.53 C ATOM 71 CE3 TRP A 5 11.834 -1.985 -6.162 1.00 15.23 C ATOM 72 CZ2 TRP A 5 14.314 -1.263 -7.308 1.00 3.53 C ATOM 73 CZ3 TRP A 5 12.029 -2.007 -7.530 1.00 15.24 C ATOM 74 CH2 TRP A 5 13.261 -1.648 -8.092 1.00 21.34 C ATOM 0 H TRP A 5 10.414 -3.320 -3.887 1.00 40.03 H new ATOM 0 HA TRP A 5 12.922 -3.645 -2.564 1.00 4.13 H new ATOM 0 HB2 TRP A 5 11.038 -1.410 -3.248 1.00 25.12 H new ATOM 0 HB3 TRP A 5 12.227 -1.112 -1.995 1.00 25.12 H new ATOM 0 HD1 TRP A 5 14.773 -0.836 -2.750 1.00 35.12 H new ATOM 0 HE1 TRP A 5 15.947 -0.598 -5.043 1.00 21.53 H new ATOM 0 HE3 TRP A 5 10.881 -2.264 -5.738 1.00 15.23 H new ATOM 0 HZ2 TRP A 5 15.263 -0.987 -7.743 1.00 3.53 H new ATOM 0 HZ3 TRP A 5 11.218 -2.306 -8.177 1.00 15.24 H new ATOM 0 HH2 TRP A 5 13.382 -1.676 -9.165 1.00 21.34 H new ATOM 85 N SER A 6 10.217 -3.295 -0.745 1.00 54.24 N ATOM 86 CA SER A 6 9.691 -3.384 0.612 1.00 60.21 C ATOM 87 C SER A 6 10.060 -4.720 1.250 1.00 35.02 C ATOM 88 O SER A 6 10.122 -4.840 2.474 1.00 24.31 O ATOM 89 CB SER A 6 8.171 -3.211 0.605 1.00 31.42 C ATOM 90 OG SER A 6 7.583 -3.827 1.738 1.00 53.01 O ATOM 0 H SER A 6 9.503 -3.235 -1.471 1.00 54.24 H new ATOM 0 HA SER A 6 10.137 -2.583 1.202 1.00 60.21 H new ATOM 0 HB2 SER A 6 7.923 -2.150 0.594 1.00 31.42 H new ATOM 0 HB3 SER A 6 7.757 -3.645 -0.305 1.00 31.42 H new ATOM 0 HG SER A 6 6.611 -3.701 1.711 1.00 53.01 H new ATOM 96 N CYS A 7 10.302 -5.722 0.412 1.00 24.10 N ATOM 97 CA CYS A 7 10.664 -7.050 0.892 1.00 64.32 C ATOM 98 C CYS A 7 12.056 -7.042 1.517 1.00 22.15 C ATOM 99 O CYS A 7 12.460 -8.003 2.173 1.00 30.42 O ATOM 100 CB CYS A 7 10.615 -8.061 -0.256 1.00 2.11 C ATOM 101 SG CYS A 7 8.941 -8.667 -0.642 1.00 1.04 S ATOM 0 H CYS A 7 10.254 -5.639 -0.604 1.00 24.10 H new ATOM 0 HA CYS A 7 9.943 -7.342 1.656 1.00 64.32 H new ATOM 0 HB2 CYS A 7 11.038 -7.601 -1.149 1.00 2.11 H new ATOM 0 HB3 CYS A 7 11.249 -8.911 -0.004 1.00 2.11 H new ATOM 106 N LEU A 8 12.785 -5.951 1.311 1.00 41.13 N ATOM 107 CA LEU A 8 14.132 -5.816 1.854 1.00 21.24 C ATOM 108 C LEU A 8 14.112 -5.871 3.379 1.00 50.43 C ATOM 109 O LEU A 8 14.955 -6.519 3.998 1.00 4.35 O ATOM 110 CB LEU A 8 14.763 -4.503 1.388 1.00 54.11 C ATOM 111 CG LEU A 8 16.018 -4.057 2.138 1.00 21.34 C ATOM 112 CD1 LEU A 8 17.019 -3.431 1.180 1.00 51.21 C ATOM 113 CD2 LEU A 8 15.657 -3.081 3.249 1.00 65.41 C ATOM 0 H LEU A 8 12.466 -5.146 0.771 1.00 41.13 H new ATOM 0 HA LEU A 8 14.730 -6.649 1.486 1.00 21.24 H new ATOM 0 HB2 LEU A 8 15.011 -4.597 0.331 1.00 54.11 H new ATOM 0 HB3 LEU A 8 14.015 -3.714 1.471 1.00 54.11 H new ATOM 0 HG LEU A 8 16.479 -4.935 2.589 1.00 21.34 H new ATOM 0 HD11 LEU A 8 17.906 -3.120 1.732 1.00 51.21 H new ATOM 0 HD12 LEU A 8 17.302 -4.161 0.421 1.00 51.21 H new ATOM 0 HD13 LEU A 8 16.568 -2.563 0.699 1.00 51.21 H new ATOM 0 HD21 LEU A 8 16.563 -2.774 3.772 1.00 65.41 H new ATOM 0 HD22 LEU A 8 15.171 -2.205 2.820 1.00 65.41 H new ATOM 0 HD23 LEU A 8 14.978 -3.564 3.952 1.00 65.41 H new ATOM 125 N VAL A 9 13.142 -5.187 3.977 1.00 34.24 N ATOM 126 CA VAL A 9 13.009 -5.160 5.429 1.00 21.21 C ATOM 127 C VAL A 9 12.674 -6.543 5.976 1.00 23.32 C ATOM 128 O VAL A 9 12.866 -6.818 7.161 1.00 4.42 O ATOM 129 CB VAL A 9 11.920 -4.166 5.875 1.00 61.41 C ATOM 130 CG1 VAL A 9 10.555 -4.609 5.372 1.00 74.14 C ATOM 131 CG2 VAL A 9 11.918 -4.023 7.389 1.00 3.43 C ATOM 0 H VAL A 9 12.437 -4.644 3.479 1.00 34.24 H new ATOM 0 HA VAL A 9 13.970 -4.837 5.829 1.00 21.21 H new ATOM 0 HB VAL A 9 12.142 -3.191 5.441 1.00 61.41 H new ATOM 0 HG11 VAL A 9 9.798 -3.895 5.697 1.00 74.14 H new ATOM 0 HG12 VAL A 9 10.566 -4.656 4.283 1.00 74.14 H new ATOM 0 HG13 VAL A 9 10.321 -5.594 5.775 1.00 74.14 H new ATOM 0 HG21 VAL A 9 11.143 -3.317 7.687 1.00 3.43 H new ATOM 0 HG22 VAL A 9 11.721 -4.993 7.846 1.00 3.43 H new ATOM 0 HG23 VAL A 9 12.889 -3.656 7.721 1.00 3.43 H new ATOM 141 N CYS A 10 12.173 -7.412 5.105 1.00 33.52 N ATOM 142 CA CYS A 10 11.810 -8.768 5.500 1.00 64.45 C ATOM 143 C CYS A 10 13.051 -9.578 5.867 1.00 12.43 C ATOM 144 O CYS A 10 12.971 -10.547 6.621 1.00 70.44 O ATOM 145 CB CYS A 10 11.050 -9.465 4.369 1.00 3.11 C ATOM 146 SG CYS A 10 9.480 -10.229 4.889 1.00 43.41 S ATOM 0 H CYS A 10 12.009 -7.202 4.121 1.00 33.52 H new ATOM 0 HA CYS A 10 11.166 -8.704 6.377 1.00 64.45 H new ATOM 0 HB2 CYS A 10 10.845 -8.739 3.582 1.00 3.11 H new ATOM 0 HB3 CYS A 10 11.690 -10.234 3.935 1.00 3.11 H new ATOM 151 N ALA A 11 14.196 -9.171 5.330 1.00 64.21 N ATOM 152 CA ALA A 11 15.454 -9.856 5.603 1.00 73.21 C ATOM 153 C ALA A 11 15.895 -9.640 7.047 1.00 54.15 C ATOM 154 O ALA A 11 16.828 -10.285 7.524 1.00 54.12 O ATOM 155 CB ALA A 11 16.533 -9.380 4.642 1.00 24.33 C ATOM 0 H ALA A 11 14.279 -8.370 4.703 1.00 64.21 H new ATOM 0 HA ALA A 11 15.297 -10.924 5.455 1.00 73.21 H new ATOM 0 HB1 ALA A 11 17.467 -9.900 4.857 1.00 24.33 H new ATOM 0 HB2 ALA A 11 16.227 -9.592 3.618 1.00 24.33 H new ATOM 0 HB3 ALA A 11 16.679 -8.307 4.762 1.00 24.33 H new ATOM 161 N ALA A 12 15.218 -8.728 7.737 1.00 51.34 N ATOM 162 CA ALA A 12 15.539 -8.428 9.126 1.00 4.53 C ATOM 163 C ALA A 12 15.129 -9.573 10.045 1.00 75.44 C ATOM 164 O ALA A 12 15.456 -9.579 11.232 1.00 62.44 O ATOM 165 CB ALA A 12 14.863 -7.135 9.557 1.00 12.41 C ATOM 0 H ALA A 12 14.444 -8.184 7.356 1.00 51.34 H new ATOM 0 HA ALA A 12 16.619 -8.304 9.204 1.00 4.53 H new ATOM 0 HB1 ALA A 12 15.112 -6.923 10.597 1.00 12.41 H new ATOM 0 HB2 ALA A 12 15.210 -6.316 8.927 1.00 12.41 H new ATOM 0 HB3 ALA A 12 13.783 -7.238 9.456 1.00 12.41 H new ATOM 171 N CYS A 13 14.409 -10.542 9.489 1.00 74.14 N ATOM 172 CA CYS A 13 13.951 -11.693 10.257 1.00 24.24 C ATOM 173 C CYS A 13 15.103 -12.657 10.531 1.00 54.14 C ATOM 174 O CYS A 13 15.309 -13.619 9.791 1.00 20.23 O ATOM 175 CB CYS A 13 12.831 -12.419 9.511 1.00 75.14 C ATOM 176 SG CYS A 13 11.157 -12.010 10.102 1.00 53.22 S ATOM 0 H CYS A 13 14.130 -10.552 8.508 1.00 74.14 H new ATOM 0 HA CYS A 13 13.567 -11.332 11.211 1.00 24.24 H new ATOM 0 HB2 CYS A 13 12.899 -12.177 8.450 1.00 75.14 H new ATOM 0 HB3 CYS A 13 12.985 -13.494 9.604 1.00 75.14 H new ATOM 181 N SER A 14 15.849 -12.391 11.598 1.00 41.13 N ATOM 182 CA SER A 14 16.982 -13.232 11.967 1.00 13.22 C ATOM 183 C SER A 14 16.691 -14.000 13.253 1.00 62.22 C ATOM 184 O SER A 14 17.235 -15.081 13.480 1.00 31.11 O ATOM 185 CB SER A 14 18.241 -12.380 12.142 1.00 73.30 C ATOM 186 OG SER A 14 18.115 -11.506 13.250 1.00 50.53 O ATOM 0 H SER A 14 15.690 -11.600 12.222 1.00 41.13 H new ATOM 0 HA SER A 14 17.147 -13.950 11.164 1.00 13.22 H new ATOM 0 HB2 SER A 14 19.106 -13.028 12.283 1.00 73.30 H new ATOM 0 HB3 SER A 14 18.421 -11.801 11.236 1.00 73.30 H new ATOM 0 HG SER A 14 18.933 -10.974 13.342 1.00 50.53 H new ATOM 192 N VAL A 15 15.830 -13.434 14.092 1.00 55.44 N ATOM 193 CA VAL A 15 15.465 -14.064 15.354 1.00 33.44 C ATOM 194 C VAL A 15 14.349 -15.085 15.157 1.00 3.30 C ATOM 195 O VAL A 15 14.132 -15.952 16.002 1.00 24.41 O ATOM 196 CB VAL A 15 15.013 -13.021 16.393 1.00 11.22 C ATOM 197 CG1 VAL A 15 14.788 -13.677 17.747 1.00 75.23 C ATOM 198 CG2 VAL A 15 16.034 -11.898 16.499 1.00 24.52 C ATOM 0 H VAL A 15 15.372 -12.539 13.920 1.00 55.44 H new ATOM 0 HA VAL A 15 16.357 -14.571 15.723 1.00 33.44 H new ATOM 0 HB VAL A 15 14.067 -12.592 16.063 1.00 11.22 H new ATOM 0 HG11 VAL A 15 14.469 -12.924 18.468 1.00 75.23 H new ATOM 0 HG12 VAL A 15 14.017 -14.442 17.657 1.00 75.23 H new ATOM 0 HG13 VAL A 15 15.716 -14.135 18.088 1.00 75.23 H new ATOM 0 HG21 VAL A 15 15.699 -11.170 17.238 1.00 24.52 H new ATOM 0 HG22 VAL A 15 16.996 -12.309 16.805 1.00 24.52 H new ATOM 0 HG23 VAL A 15 16.140 -11.410 15.530 1.00 24.52 H new ATOM 208 N GLU A 16 13.645 -14.974 14.035 1.00 41.01 N ATOM 209 CA GLU A 16 12.551 -15.888 13.727 1.00 2.30 C ATOM 210 C GLU A 16 12.526 -16.225 12.239 1.00 43.21 C ATOM 211 O GLU A 16 13.047 -15.475 11.412 1.00 52.20 O ATOM 212 CB GLU A 16 11.213 -15.275 14.145 1.00 73.12 C ATOM 213 CG GLU A 16 10.165 -16.306 14.530 1.00 23.21 C ATOM 214 CD GLU A 16 10.392 -16.879 15.916 1.00 41.51 C ATOM 215 OE1 GLU A 16 11.340 -17.674 16.082 1.00 3.31 O ATOM 216 OE2 GLU A 16 9.621 -16.530 16.834 1.00 33.44 O ATOM 0 H GLU A 16 13.812 -14.261 13.325 1.00 41.01 H new ATOM 0 HA GLU A 16 12.712 -16.809 14.287 1.00 2.30 H new ATOM 0 HB2 GLU A 16 11.378 -14.604 14.988 1.00 73.12 H new ATOM 0 HB3 GLU A 16 10.829 -14.668 13.325 1.00 73.12 H new ATOM 0 HG2 GLU A 16 9.177 -15.848 14.488 1.00 23.21 H new ATOM 0 HG3 GLU A 16 10.172 -17.116 13.800 1.00 23.21 H new ATOM 223 N LEU A 17 11.919 -17.358 11.905 1.00 14.14 N ATOM 224 CA LEU A 17 11.825 -17.796 10.517 1.00 25.30 C ATOM 225 C LEU A 17 10.578 -17.228 9.849 1.00 15.11 C ATOM 226 O LEU A 17 10.515 -17.109 8.625 1.00 61.14 O ATOM 227 CB LEU A 17 11.806 -19.324 10.444 1.00 31.12 C ATOM 228 CG LEU A 17 12.408 -19.944 9.183 1.00 44.33 C ATOM 229 CD1 LEU A 17 13.911 -19.714 9.140 1.00 1.34 C ATOM 230 CD2 LEU A 17 12.092 -21.431 9.116 1.00 44.32 C ATOM 0 H LEU A 17 11.484 -17.991 12.577 1.00 14.14 H new ATOM 0 HA LEU A 17 12.700 -17.424 9.985 1.00 25.30 H new ATOM 0 HB2 LEU A 17 12.342 -19.716 11.309 1.00 31.12 H new ATOM 0 HB3 LEU A 17 10.772 -19.659 10.531 1.00 31.12 H new ATOM 0 HG LEU A 17 11.962 -19.459 8.315 1.00 44.33 H new ATOM 0 HD11 LEU A 17 14.322 -20.162 8.235 1.00 1.34 H new ATOM 0 HD12 LEU A 17 14.115 -18.643 9.139 1.00 1.34 H new ATOM 0 HD13 LEU A 17 14.374 -20.171 10.014 1.00 1.34 H new ATOM 0 HD21 LEU A 17 12.528 -21.855 8.212 1.00 44.32 H new ATOM 0 HD22 LEU A 17 12.509 -21.931 9.990 1.00 44.32 H new ATOM 0 HD23 LEU A 17 11.011 -21.573 9.098 1.00 44.32 H new ATOM 242 N LEU A 18 9.587 -16.876 10.661 1.00 74.11 N ATOM 243 CA LEU A 18 8.340 -16.317 10.149 1.00 21.31 C ATOM 244 C LEU A 18 8.609 -15.094 9.279 1.00 54.41 C ATOM 245 O LEU A 18 8.174 -15.030 8.130 1.00 43.23 O ATOM 246 CB LEU A 18 7.414 -15.941 11.307 1.00 52.43 C ATOM 247 CG LEU A 18 6.480 -17.044 11.806 1.00 64.12 C ATOM 248 CD1 LEU A 18 5.421 -17.360 10.762 1.00 51.14 C ATOM 249 CD2 LEU A 18 7.273 -18.294 12.159 1.00 63.23 C ATOM 0 H LEU A 18 9.622 -16.968 11.676 1.00 74.11 H new ATOM 0 HA LEU A 18 7.854 -17.076 9.536 1.00 21.31 H new ATOM 0 HB2 LEU A 18 8.028 -15.607 12.143 1.00 52.43 H new ATOM 0 HB3 LEU A 18 6.806 -15.090 10.998 1.00 52.43 H new ATOM 0 HG LEU A 18 5.978 -16.689 12.706 1.00 64.12 H new ATOM 0 HD11 LEU A 18 4.766 -18.147 11.135 1.00 51.14 H new ATOM 0 HD12 LEU A 18 4.833 -16.465 10.558 1.00 51.14 H new ATOM 0 HD13 LEU A 18 5.904 -17.695 9.844 1.00 51.14 H new ATOM 0 HD21 LEU A 18 6.593 -19.069 12.512 1.00 63.23 H new ATOM 0 HD22 LEU A 18 7.802 -18.651 11.275 1.00 63.23 H new ATOM 0 HD23 LEU A 18 7.993 -18.059 12.943 1.00 63.23 H new HETATM 261 N DSG A 19 9.329 -14.125 9.835 1.00 62.11 N HETATM 262 CA DSG A 19 9.658 -12.904 9.108 1.00 24.14 C HETATM 263 C DSG A 19 10.400 -13.224 7.814 1.00 32.41 C HETATM 264 O DSG A 19 10.297 -12.492 6.829 1.00 1.21 O HETATM 265 CB DSG A 19 8.387 -12.112 8.798 1.00 13.12 C HETATM 266 CG DSG A 19 7.428 -12.075 9.973 1.00 52.35 C HETATM 267 OD1 DSG A 19 7.839 -11.888 11.118 1.00 54.11 O HETATM 268 ND2 DSG A 19 6.142 -12.253 9.692 1.00 1.31 N HETATM 0 HD22 DSG A 19 5.450 -12.239 10.441 1.00 1.31 H new HETATM 0 HD21 DSG A 19 5.847 -12.404 8.727 1.00 1.31 H new HETATM 0 HB3 DSG A 19 8.656 -11.093 8.520 1.00 13.12 H new HETATM 0 HB2 DSG A 19 7.886 -12.556 7.938 1.00 13.12 H new ATOM 274 N LEU A 20 11.147 -14.323 7.823 1.00 2.42 N ATOM 275 CA LEU A 20 11.907 -14.741 6.650 1.00 1.32 C ATOM 276 C LEU A 20 10.992 -14.918 5.443 1.00 13.30 C ATOM 277 O LEU A 20 11.436 -14.842 4.297 1.00 11.23 O ATOM 278 CB LEU A 20 12.649 -16.047 6.938 1.00 61.11 C ATOM 279 CG LEU A 20 13.935 -16.277 6.143 1.00 22.55 C ATOM 280 CD1 LEU A 20 15.057 -15.401 6.678 1.00 22.24 C ATOM 281 CD2 LEU A 20 14.334 -17.745 6.189 1.00 64.21 C ATOM 0 H LEU A 20 11.243 -14.940 8.629 1.00 2.42 H new ATOM 0 HA LEU A 20 12.633 -13.961 6.421 1.00 1.32 H new ATOM 0 HB2 LEU A 20 12.892 -16.077 8.000 1.00 61.11 H new ATOM 0 HB3 LEU A 20 11.971 -16.878 6.742 1.00 61.11 H new ATOM 0 HG LEU A 20 13.752 -16.003 5.104 1.00 22.55 H new ATOM 0 HD11 LEU A 20 15.964 -15.578 6.100 1.00 22.24 H new ATOM 0 HD12 LEU A 20 14.772 -14.352 6.593 1.00 22.24 H new ATOM 0 HD13 LEU A 20 15.240 -15.644 7.725 1.00 22.24 H new ATOM 0 HD21 LEU A 20 15.251 -17.891 5.618 1.00 64.21 H new ATOM 0 HD22 LEU A 20 14.499 -18.045 7.224 1.00 64.21 H new ATOM 0 HD23 LEU A 20 13.538 -18.352 5.758 1.00 64.21 H new ATOM 293 N VAL A 21 9.710 -15.152 5.708 1.00 63.13 N ATOM 294 CA VAL A 21 8.731 -15.336 4.643 1.00 21.43 C ATOM 295 C VAL A 21 8.623 -14.089 3.774 1.00 51.20 C ATOM 296 O VAL A 21 8.264 -14.166 2.598 1.00 32.05 O ATOM 297 CB VAL A 21 7.340 -15.674 5.213 1.00 63.35 C ATOM 298 CG1 VAL A 21 6.328 -15.837 4.089 1.00 43.23 C ATOM 299 CG2 VAL A 21 7.406 -16.931 6.068 1.00 50.42 C ATOM 0 H VAL A 21 9.326 -15.219 6.650 1.00 63.13 H new ATOM 0 HA VAL A 21 9.079 -16.170 4.033 1.00 21.43 H new ATOM 0 HB VAL A 21 7.015 -14.848 5.846 1.00 63.35 H new ATOM 0 HG11 VAL A 21 5.351 -16.075 4.510 1.00 43.23 H new ATOM 0 HG12 VAL A 21 6.262 -14.909 3.522 1.00 43.23 H new ATOM 0 HG13 VAL A 21 6.645 -16.644 3.428 1.00 43.23 H new ATOM 0 HG21 VAL A 21 6.415 -17.155 6.463 1.00 50.42 H new ATOM 0 HG22 VAL A 21 7.752 -17.767 5.460 1.00 50.42 H new ATOM 0 HG23 VAL A 21 8.098 -16.773 6.895 1.00 50.42 H new HETATM 309 N 2TL A 22 8.937 -12.937 4.359 1.00 34.14 N HETATM 310 CA 2TL A 22 8.877 -11.672 3.638 1.00 15.15 C HETATM 311 CB 2TL A 22 7.470 -11.419 3.063 1.00 22.50 C HETATM 312 OG1 2TL A 22 7.419 -10.083 2.552 1.00 14.45 O HETATM 313 CG2 2TL A 22 6.409 -11.569 4.143 1.00 51.14 C HETATM 314 C 2TL A 22 9.892 -11.638 2.502 1.00 51.00 C HETATM 315 O 2TL A 22 9.728 -10.897 1.533 1.00 64.30 O HETATM 0 HG23 2TL A 22 6.445 -12.579 4.551 1.00 51.14 H new HETATM 0 HG22 2TL A 22 6.597 -10.849 4.940 1.00 51.14 H new HETATM 0 HG21 2TL A 22 5.424 -11.386 3.713 1.00 51.14 H new HETATM 0 HG1 2TL A 22 8.235 -9.897 2.042 1.00 14.45 H new HETATM 0 HB 2TL A 22 7.275 -12.147 2.275 1.00 22.50 H new ATOM 322 N ALA A 23 10.941 -12.444 2.628 1.00 70.13 N ATOM 323 CA ALA A 23 11.982 -12.507 1.610 1.00 44.12 C ATOM 324 C ALA A 23 11.390 -12.800 0.236 1.00 70.14 C ATOM 325 O ALA A 23 11.963 -12.432 -0.789 1.00 63.12 O ATOM 326 CB ALA A 23 13.016 -13.561 1.977 1.00 63.12 C ATOM 0 H ALA A 23 11.092 -13.062 3.425 1.00 70.13 H new ATOM 0 HA ALA A 23 12.471 -11.534 1.566 1.00 44.12 H new ATOM 0 HB1 ALA A 23 13.787 -13.597 1.208 1.00 63.12 H new ATOM 0 HB2 ALA A 23 13.470 -13.307 2.935 1.00 63.12 H new ATOM 0 HB3 ALA A 23 12.532 -14.535 2.052 1.00 63.12 H new ATOM 332 N ALA A 24 10.240 -13.465 0.222 1.00 35.30 N ATOM 333 CA ALA A 24 9.569 -13.807 -1.026 1.00 41.45 C ATOM 334 C ALA A 24 9.365 -12.570 -1.896 1.00 32.44 C ATOM 335 O ALA A 24 9.347 -12.658 -3.124 1.00 11.40 O ATOM 336 CB ALA A 24 8.235 -14.481 -0.742 1.00 40.50 C ATOM 0 H ALA A 24 9.753 -13.778 1.062 1.00 35.30 H new ATOM 0 HA ALA A 24 10.205 -14.503 -1.573 1.00 41.45 H new ATOM 0 HB1 ALA A 24 7.746 -14.730 -1.683 1.00 40.50 H new ATOM 0 HB2 ALA A 24 8.403 -15.392 -0.168 1.00 40.50 H new ATOM 0 HB3 ALA A 24 7.600 -13.804 -0.171 1.00 40.50 H new HETATM 342 N 2TL A 25 9.210 -11.418 -1.251 1.00 21.12 N HETATM 343 CA 2TL A 25 9.007 -10.164 -1.965 1.00 3.12 C HETATM 344 CB 2TL A 25 7.779 -10.237 -2.891 1.00 73.00 C HETATM 345 OG1 2TL A 25 7.486 -8.919 -3.367 1.00 42.41 O HETATM 346 CG2 2TL A 25 6.565 -10.763 -2.139 1.00 40.25 C HETATM 347 C 2TL A 25 10.233 -9.799 -2.794 1.00 3.32 C HETATM 348 O 2TL A 25 10.117 -9.190 -3.857 1.00 23.04 O HETATM 0 HG23 2TL A 25 6.777 -11.762 -1.759 1.00 40.25 H new HETATM 0 HG22 2TL A 25 6.337 -10.098 -1.306 1.00 40.25 H new HETATM 0 HG21 2TL A 25 5.710 -10.806 -2.813 1.00 40.25 H new HETATM 0 HG1 2TL A 25 8.273 -8.553 -3.821 1.00 42.41 H new HETATM 0 HB 2TL A 25 8.001 -10.912 -3.718 1.00 73.00 H new ATOM 355 N GLY A 26 11.409 -10.174 -2.300 1.00 64.30 N ATOM 356 CA GLY A 26 12.641 -9.877 -3.008 1.00 54.53 C ATOM 357 C GLY A 26 12.661 -10.461 -4.407 1.00 14.41 C ATOM 358 O GLY A 26 13.424 -10.014 -5.263 1.00 13.54 O ATOM 0 H GLY A 26 11.531 -10.678 -1.422 1.00 64.30 H new ATOM 0 HA2 GLY A 26 12.771 -8.796 -3.067 1.00 54.53 H new ATOM 0 HA3 GLY A 26 13.486 -10.269 -2.442 1.00 54.53 H new ATOM 362 N ALA A 27 11.821 -11.464 -4.640 1.00 13.14 N ATOM 363 CA ALA A 27 11.745 -12.110 -5.944 1.00 52.20 C ATOM 364 C ALA A 27 11.430 -11.098 -7.040 1.00 44.44 C ATOM 365 O ALA A 27 11.751 -11.314 -8.209 1.00 4.02 O ATOM 366 CB ALA A 27 10.698 -13.214 -5.926 1.00 50.33 C ATOM 0 H ALA A 27 11.183 -11.847 -3.942 1.00 13.14 H new ATOM 0 HA ALA A 27 12.718 -12.551 -6.161 1.00 52.20 H new ATOM 0 HB1 ALA A 27 10.652 -13.688 -6.907 1.00 50.33 H new ATOM 0 HB2 ALA A 27 10.966 -13.958 -5.176 1.00 50.33 H new ATOM 0 HB3 ALA A 27 9.724 -12.788 -5.683 1.00 50.33 H new HETATM 372 N DSN A 28 10.800 -9.992 -6.656 1.00 22.22 N HETATM 373 CA DSN A 28 10.445 -8.945 -7.606 1.00 50.13 C HETATM 374 C DSN A 28 11.685 -8.415 -8.319 1.00 43.30 C HETATM 375 O DSN A 28 11.633 -8.047 -9.493 1.00 75.54 O HETATM 376 CB DSN A 28 9.442 -9.476 -8.632 1.00 33.33 C HETATM 377 OG DSN A 28 8.440 -10.260 -8.006 1.00 51.44 O HETATM 0 HG DSN A 28 7.810 -10.586 -8.682 1.00 51.44 H new HETATM 0 HB3 DSN A 28 8.979 -8.641 -9.159 1.00 33.33 H new HETATM 0 HB2 DSN A 28 9.963 -10.075 -9.379 1.00 33.33 H new ATOM 382 N THR A 29 12.803 -8.378 -7.600 1.00 10.40 N ATOM 383 CA THR A 29 14.057 -7.892 -8.161 1.00 42.13 C ATOM 384 C THR A 29 14.720 -8.956 -9.029 1.00 55.44 C ATOM 385 O THR A 29 15.495 -8.640 -9.932 1.00 15.25 O ATOM 386 CB THR A 29 15.040 -7.464 -7.055 1.00 15.23 C ATOM 387 OG1 THR A 29 15.550 -8.619 -6.380 1.00 4.34 O ATOM 388 CG2 THR A 29 14.358 -6.544 -6.053 1.00 23.24 C ATOM 0 H THR A 29 12.865 -8.679 -6.627 1.00 10.40 H new ATOM 0 HA THR A 29 13.813 -7.025 -8.775 1.00 42.13 H new ATOM 0 HB THR A 29 15.864 -6.922 -7.520 1.00 15.23 H new ATOM 0 HG1 THR A 29 14.809 -9.110 -5.967 1.00 4.34 H new ATOM 0 HG21 THR A 29 15.071 -6.254 -5.281 1.00 23.24 H new ATOM 0 HG22 THR A 29 13.996 -5.653 -6.565 1.00 23.24 H new ATOM 0 HG23 THR A 29 13.518 -7.065 -5.594 1.00 23.24 H new ATOM 396 N ALA A 30 14.409 -10.217 -8.751 1.00 73.52 N ATOM 397 CA ALA A 30 14.972 -11.328 -9.509 1.00 40.11 C ATOM 398 C ALA A 30 14.187 -11.570 -10.794 1.00 1.11 C ATOM 399 O ALA A 30 14.727 -11.454 -11.894 1.00 4.12 O ATOM 400 CB ALA A 30 14.997 -12.589 -8.658 1.00 51.10 C ATOM 0 H ALA A 30 13.770 -10.495 -8.006 1.00 73.52 H new ATOM 0 HA ALA A 30 15.994 -11.067 -9.783 1.00 40.11 H new ATOM 0 HB1 ALA A 30 15.420 -13.410 -9.237 1.00 51.10 H new ATOM 0 HB2 ALA A 30 15.608 -12.418 -7.772 1.00 51.10 H new ATOM 0 HB3 ALA A 30 13.981 -12.844 -8.355 1.00 51.10 H new ATOM 406 N SER A 31 12.910 -11.907 -10.647 1.00 31.31 N ATOM 407 CA SER A 31 12.052 -12.170 -11.796 1.00 74.31 C ATOM 408 C SER A 31 11.509 -10.869 -12.378 1.00 14.42 C ATOM 409 O SER A 31 10.320 -10.758 -12.674 1.00 0.23 O ATOM 410 CB SER A 31 10.893 -13.085 -11.395 1.00 60.54 C ATOM 411 OG SER A 31 10.239 -13.611 -12.538 1.00 2.43 O ATOM 0 H SER A 31 12.447 -12.004 -9.744 1.00 31.31 H new ATOM 0 HA SER A 31 12.651 -12.667 -12.559 1.00 74.31 H new ATOM 0 HB2 SER A 31 11.267 -13.902 -10.778 1.00 60.54 H new ATOM 0 HB3 SER A 31 10.179 -12.528 -10.788 1.00 60.54 H new ATOM 0 HG SER A 31 9.930 -12.875 -13.106 1.00 2.43 H new TER 417 SER A 31