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+ 168:sc= -0.0203 (180deg=-0.299) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.243 USER MOD Single : A 6 SER OG : rot 170:sc= 0.0206 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 22 2TL OG1 : rot 54:sc= 1.53 USER MOD Single : A 25 2TL OG1 : rot -31:sc= 0.39 USER MOD Single : A 28 DSN OG : rot 39:sc= 0.00731 USER MOD Single : A 29 THR OG1 : rot -26:sc= 1.01 USER MOD Single : A 31 SER OG : rot -27:sc= 0.82 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.443 -1.341 -0.227 1.00 44.53 N ATOM 2 CA ASP A 1 2.812 -0.997 -0.596 1.00 54.43 C ATOM 3 C ASP A 1 3.566 -2.226 -1.094 1.00 14.11 C ATOM 4 O ASP A 1 4.779 -2.334 -0.920 1.00 23.24 O ATOM 5 CB ASP A 1 3.545 -0.381 0.597 1.00 70.45 C ATOM 6 CG ASP A 1 3.553 -1.296 1.806 1.00 54.22 C ATOM 7 OD1 ASP A 1 4.368 -2.241 1.830 1.00 24.21 O ATOM 8 OD2 ASP A 1 2.743 -1.065 2.728 1.00 22.52 O ATOM 0 H1 ASP A 1 1.014 -0.549 0.294 1.00 44.53 H new ATOM 0 H2 ASP A 1 0.889 -1.530 -1.087 1.00 44.53 H new ATOM 0 H3 ASP A 1 1.448 -2.189 0.375 1.00 44.53 H new ATOM 0 HA ASP A 1 2.772 -0.266 -1.404 1.00 54.43 H new ATOM 0 HB2 ASP A 1 4.572 -0.153 0.311 1.00 70.45 H new ATOM 0 HB3 ASP A 1 3.071 0.564 0.863 1.00 70.45 H new ATOM 13 N TRP A 2 2.838 -3.149 -1.712 1.00 63.22 N ATOM 14 CA TRP A 2 3.439 -4.372 -2.234 1.00 14.21 C ATOM 15 C TRP A 2 4.496 -4.053 -3.285 1.00 22.40 C ATOM 16 O TRP A 2 4.225 -3.355 -4.262 1.00 52.14 O ATOM 17 CB TRP A 2 2.362 -5.277 -2.834 1.00 32.30 C ATOM 18 CG TRP A 2 1.710 -6.174 -1.825 1.00 62.24 C ATOM 19 CD1 TRP A 2 2.334 -6.914 -0.862 1.00 4.22 C ATOM 20 CD2 TRP A 2 0.308 -6.427 -1.683 1.00 2.15 C ATOM 21 NE1 TRP A 2 1.405 -7.611 -0.129 1.00 31.14 N ATOM 22 CE2 TRP A 2 0.155 -7.329 -0.612 1.00 15.05 C ATOM 23 CE3 TRP A 2 -0.832 -5.978 -2.353 1.00 53.44 C ATOM 24 CZ2 TRP A 2 -1.093 -7.789 -0.199 1.00 73.04 C ATOM 25 CZ3 TRP A 2 -2.070 -6.435 -1.943 1.00 60.44 C ATOM 26 CH2 TRP A 2 -2.193 -7.333 -0.874 1.00 41.23 C ATOM 0 H TRP A 2 1.832 -3.075 -1.864 1.00 63.22 H new ATOM 0 HA TRP A 2 3.922 -4.892 -1.407 1.00 14.21 H new ATOM 0 HB2 TRP A 2 1.599 -4.658 -3.306 1.00 32.30 H new ATOM 0 HB3 TRP A 2 2.807 -5.888 -3.619 1.00 32.30 H new ATOM 0 HD1 TRP A 2 3.401 -6.946 -0.700 1.00 4.22 H new ATOM 0 HE1 TRP A 2 1.612 -8.237 0.649 1.00 31.14 H new ATOM 0 HE3 TRP A 2 -0.748 -5.285 -3.177 1.00 53.44 H new ATOM 0 HZ2 TRP A 2 -1.189 -8.481 0.625 1.00 73.04 H new ATOM 0 HZ3 TRP A 2 -2.958 -6.094 -2.455 1.00 60.44 H new ATOM 0 HH2 TRP A 2 -3.175 -7.672 -0.577 1.00 41.23 H new ATOM 37 N THR A 3 5.704 -4.570 -3.079 1.00 12.21 N ATOM 38 CA THR A 3 6.802 -4.339 -4.008 1.00 64.44 C ATOM 39 C THR A 3 8.016 -5.189 -3.647 1.00 54.31 C ATOM 40 O THR A 3 8.171 -5.612 -2.501 1.00 43.41 O ATOM 41 CB THR A 3 7.217 -2.856 -4.032 1.00 31.03 C ATOM 42 OG1 THR A 3 6.660 -2.174 -2.903 1.00 13.13 O ATOM 43 CG2 THR A 3 6.753 -2.185 -5.316 1.00 5.33 C ATOM 0 H THR A 3 5.946 -5.151 -2.277 1.00 12.21 H new ATOM 0 HA THR A 3 6.443 -4.624 -4.997 1.00 64.44 H new ATOM 0 HB THR A 3 8.305 -2.805 -3.987 1.00 31.03 H new ATOM 0 HG1 THR A 3 6.929 -1.232 -2.924 1.00 13.13 H new ATOM 0 HG21 THR A 3 7.057 -1.138 -5.310 1.00 5.33 H new ATOM 0 HG22 THR A 3 7.201 -2.689 -6.172 1.00 5.33 H new ATOM 0 HG23 THR A 3 5.667 -2.246 -5.387 1.00 5.33 H new ATOM 51 N CYS A 4 8.874 -5.435 -4.631 1.00 51.12 N ATOM 52 CA CYS A 4 10.074 -6.234 -4.417 1.00 45.25 C ATOM 53 C CYS A 4 11.027 -5.537 -3.450 1.00 52.42 C ATOM 54 O CYS A 4 11.847 -6.182 -2.798 1.00 22.03 O ATOM 55 CB CYS A 4 10.782 -6.495 -5.748 1.00 45.44 C ATOM 56 SG CYS A 4 9.902 -7.653 -6.844 1.00 63.44 S ATOM 0 H CYS A 4 8.760 -5.092 -5.585 1.00 51.12 H new ATOM 0 HA CYS A 4 9.773 -7.186 -3.980 1.00 45.25 H new ATOM 0 HB2 CYS A 4 10.913 -5.547 -6.269 1.00 45.44 H new ATOM 0 HB3 CYS A 4 11.778 -6.889 -5.546 1.00 45.44 H new ATOM 61 N TRP A 5 10.911 -4.217 -3.364 1.00 10.53 N ATOM 62 CA TRP A 5 11.761 -3.431 -2.476 1.00 63.40 C ATOM 63 C TRP A 5 11.350 -3.621 -1.020 1.00 51.31 C ATOM 64 O TRP A 5 12.195 -3.815 -0.147 1.00 24.21 O ATOM 65 CB TRP A 5 11.693 -1.950 -2.850 1.00 2.23 C ATOM 66 CG TRP A 5 12.453 -1.616 -4.098 1.00 31.41 C ATOM 67 CD1 TRP A 5 13.785 -1.333 -4.195 1.00 42.43 C ATOM 68 CD2 TRP A 5 11.924 -1.531 -5.426 1.00 3.43 C ATOM 69 NE1 TRP A 5 14.117 -1.075 -5.504 1.00 33.43 N ATOM 70 CE2 TRP A 5 12.993 -1.191 -6.278 1.00 70.34 C ATOM 71 CE3 TRP A 5 10.653 -1.709 -5.978 1.00 20.34 C ATOM 72 CZ2 TRP A 5 12.826 -1.027 -7.651 1.00 3.41 C ATOM 73 CZ3 TRP A 5 10.489 -1.545 -7.340 1.00 22.21 C ATOM 74 CH2 TRP A 5 11.571 -1.208 -8.164 1.00 52.42 C ATOM 0 H TRP A 5 10.237 -3.668 -3.898 1.00 10.53 H new ATOM 0 HA TRP A 5 12.787 -3.780 -2.592 1.00 63.40 H new ATOM 0 HB2 TRP A 5 10.650 -1.664 -2.981 1.00 2.23 H new ATOM 0 HB3 TRP A 5 12.085 -1.356 -2.025 1.00 2.23 H new ATOM 0 HD1 TRP A 5 14.476 -1.315 -3.365 1.00 42.43 H new ATOM 0 HE1 TRP A 5 15.049 -0.836 -5.843 1.00 33.43 H new ATOM 0 HE3 TRP A 5 9.813 -1.970 -5.351 1.00 20.34 H new ATOM 0 HZ2 TRP A 5 13.658 -0.766 -8.288 1.00 3.41 H new ATOM 0 HZ3 TRP A 5 9.510 -1.679 -7.777 1.00 22.21 H new ATOM 0 HH2 TRP A 5 11.411 -1.089 -9.225 1.00 52.42 H new ATOM 85 N SER A 6 10.047 -3.563 -0.765 1.00 53.45 N ATOM 86 CA SER A 6 9.524 -3.724 0.586 1.00 30.32 C ATOM 87 C SER A 6 9.886 -5.096 1.148 1.00 14.11 C ATOM 88 O SER A 6 9.900 -5.298 2.363 1.00 74.44 O ATOM 89 CB SER A 6 8.005 -3.542 0.594 1.00 40.24 C ATOM 90 OG SER A 6 7.547 -3.127 1.869 1.00 45.41 O ATOM 0 H SER A 6 9.334 -3.406 -1.477 1.00 53.45 H new ATOM 0 HA SER A 6 9.977 -2.960 1.218 1.00 30.32 H new ATOM 0 HB2 SER A 6 7.720 -2.804 -0.156 1.00 40.24 H new ATOM 0 HB3 SER A 6 7.522 -4.479 0.318 1.00 40.24 H new ATOM 0 HG SER A 6 6.607 -2.857 1.807 1.00 45.41 H new ATOM 96 N CYS A 7 10.178 -6.036 0.255 1.00 13.42 N ATOM 97 CA CYS A 7 10.539 -7.389 0.659 1.00 1.01 C ATOM 98 C CYS A 7 11.884 -7.401 1.379 1.00 5.32 C ATOM 99 O CYS A 7 12.255 -8.392 2.010 1.00 10.31 O ATOM 100 CB CYS A 7 10.593 -8.311 -0.561 1.00 2.50 C ATOM 101 SG CYS A 7 8.958 -8.752 -1.232 1.00 62.50 S ATOM 0 H CYS A 7 10.172 -5.885 -0.754 1.00 13.42 H new ATOM 0 HA CYS A 7 9.775 -7.752 1.347 1.00 1.01 H new ATOM 0 HB2 CYS A 7 11.177 -7.826 -1.344 1.00 2.50 H new ATOM 0 HB3 CYS A 7 11.121 -9.225 -0.289 1.00 2.50 H new ATOM 106 N LEU A 8 12.611 -6.293 1.281 1.00 64.33 N ATOM 107 CA LEU A 8 13.916 -6.175 1.923 1.00 40.24 C ATOM 108 C LEU A 8 13.784 -6.242 3.441 1.00 41.13 C ATOM 109 O LEU A 8 14.683 -6.721 4.132 1.00 61.00 O ATOM 110 CB LEU A 8 14.589 -4.863 1.515 1.00 25.13 C ATOM 111 CG LEU A 8 14.151 -3.616 2.284 1.00 31.44 C ATOM 112 CD1 LEU A 8 15.025 -3.411 3.512 1.00 63.14 C ATOM 113 CD2 LEU A 8 14.196 -2.391 1.384 1.00 44.33 C ATOM 0 H LEU A 8 12.319 -5.464 0.763 1.00 64.33 H new ATOM 0 HA LEU A 8 14.533 -7.011 1.594 1.00 40.24 H new ATOM 0 HB2 LEU A 8 15.666 -4.979 1.633 1.00 25.13 H new ATOM 0 HB3 LEU A 8 14.401 -4.696 0.454 1.00 25.13 H new ATOM 0 HG LEU A 8 13.123 -3.760 2.616 1.00 31.44 H new ATOM 0 HD11 LEU A 8 14.698 -2.519 4.046 1.00 63.14 H new ATOM 0 HD12 LEU A 8 14.941 -4.278 4.167 1.00 63.14 H new ATOM 0 HD13 LEU A 8 16.063 -3.289 3.203 1.00 63.14 H new ATOM 0 HD21 LEU A 8 13.881 -1.513 1.948 1.00 44.33 H new ATOM 0 HD22 LEU A 8 15.213 -2.243 1.021 1.00 44.33 H new ATOM 0 HD23 LEU A 8 13.526 -2.537 0.537 1.00 44.33 H new ATOM 125 N VAL A 9 12.656 -5.760 3.953 1.00 22.35 N ATOM 126 CA VAL A 9 12.404 -5.769 5.390 1.00 45.44 C ATOM 127 C VAL A 9 12.297 -7.194 5.920 1.00 2.35 C ATOM 128 O VAL A 9 12.470 -7.438 7.115 1.00 44.31 O ATOM 129 CB VAL A 9 11.113 -5.004 5.738 1.00 64.25 C ATOM 130 CG1 VAL A 9 9.894 -5.753 5.221 1.00 10.33 C ATOM 131 CG2 VAL A 9 11.016 -4.780 7.239 1.00 74.30 C ATOM 0 H VAL A 9 11.902 -5.359 3.395 1.00 22.35 H new ATOM 0 HA VAL A 9 13.251 -5.272 5.863 1.00 45.44 H new ATOM 0 HB VAL A 9 11.144 -4.030 5.250 1.00 64.25 H new ATOM 0 HG11 VAL A 9 8.991 -5.198 5.476 1.00 10.33 H new ATOM 0 HG12 VAL A 9 9.963 -5.857 4.138 1.00 10.33 H new ATOM 0 HG13 VAL A 9 9.853 -6.742 5.678 1.00 10.33 H new ATOM 0 HG21 VAL A 9 10.098 -4.238 7.467 1.00 74.30 H new ATOM 0 HG22 VAL A 9 11.006 -5.742 7.751 1.00 74.30 H new ATOM 0 HG23 VAL A 9 11.874 -4.199 7.576 1.00 74.30 H new ATOM 141 N CYS A 10 12.011 -8.133 5.025 1.00 13.30 N ATOM 142 CA CYS A 10 11.880 -9.535 5.402 1.00 40.01 C ATOM 143 C CYS A 10 13.223 -10.105 5.850 1.00 34.22 C ATOM 144 O CYS A 10 13.276 -11.056 6.630 1.00 14.52 O ATOM 145 CB CYS A 10 11.333 -10.351 4.229 1.00 31.11 C ATOM 146 SG CYS A 10 9.631 -9.913 3.748 1.00 23.22 S ATOM 0 H CYS A 10 11.865 -7.948 4.033 1.00 13.30 H new ATOM 0 HA CYS A 10 11.182 -9.598 6.237 1.00 40.01 H new ATOM 0 HB2 CYS A 10 11.989 -10.215 3.369 1.00 31.11 H new ATOM 0 HB3 CYS A 10 11.365 -11.409 4.490 1.00 31.11 H new ATOM 151 N ALA A 11 14.305 -9.517 5.351 1.00 21.33 N ATOM 152 CA ALA A 11 15.647 -9.965 5.702 1.00 44.43 C ATOM 153 C ALA A 11 15.949 -9.697 7.172 1.00 12.33 C ATOM 154 O ALA A 11 16.923 -10.211 7.720 1.00 64.44 O ATOM 155 CB ALA A 11 16.679 -9.282 4.816 1.00 2.45 C ATOM 0 H ALA A 11 14.279 -8.730 4.703 1.00 21.33 H new ATOM 0 HA ALA A 11 15.698 -11.041 5.539 1.00 44.43 H new ATOM 0 HB1 ALA A 11 17.677 -9.625 5.089 1.00 2.45 H new ATOM 0 HB2 ALA A 11 16.483 -9.528 3.773 1.00 2.45 H new ATOM 0 HB3 ALA A 11 16.617 -8.202 4.951 1.00 2.45 H new ATOM 161 N ALA A 12 15.107 -8.887 7.806 1.00 35.54 N ATOM 162 CA ALA A 12 15.283 -8.552 9.214 1.00 74.50 C ATOM 163 C ALA A 12 14.968 -9.748 10.106 1.00 32.24 C ATOM 164 O ALA A 12 15.415 -9.816 11.252 1.00 61.03 O ATOM 165 CB ALA A 12 14.406 -7.367 9.588 1.00 15.20 C ATOM 0 H ALA A 12 14.296 -8.451 7.367 1.00 35.54 H new ATOM 0 HA ALA A 12 16.327 -8.281 9.370 1.00 74.50 H new ATOM 0 HB1 ALA A 12 14.548 -7.128 10.642 1.00 15.20 H new ATOM 0 HB2 ALA A 12 14.681 -6.505 8.980 1.00 15.20 H new ATOM 0 HB3 ALA A 12 13.360 -7.618 9.410 1.00 15.20 H new ATOM 171 N CYS A 13 14.195 -10.690 9.575 1.00 11.44 N ATOM 172 CA CYS A 13 13.819 -11.883 10.324 1.00 53.13 C ATOM 173 C CYS A 13 14.970 -12.883 10.367 1.00 23.23 C ATOM 174 O CYS A 13 14.842 -14.014 9.898 1.00 42.24 O ATOM 175 CB CYS A 13 12.585 -12.536 9.697 1.00 41.41 C ATOM 176 SG CYS A 13 11.109 -11.468 9.675 1.00 21.01 S ATOM 0 H CYS A 13 13.817 -10.650 8.629 1.00 11.44 H new ATOM 0 HA CYS A 13 13.584 -11.582 11.345 1.00 53.13 H new ATOM 0 HB2 CYS A 13 12.823 -12.830 8.675 1.00 41.41 H new ATOM 0 HB3 CYS A 13 12.352 -13.449 10.245 1.00 41.41 H new ATOM 181 N SER A 14 16.095 -12.458 10.935 1.00 73.43 N ATOM 182 CA SER A 14 17.270 -13.315 11.037 1.00 44.02 C ATOM 183 C SER A 14 16.996 -14.507 11.948 1.00 23.34 C ATOM 184 O SER A 14 17.100 -15.660 11.530 1.00 73.43 O ATOM 185 CB SER A 14 18.464 -12.518 11.566 1.00 10.40 C ATOM 186 OG SER A 14 19.509 -13.380 11.982 1.00 42.44 O ATOM 0 H SER A 14 16.217 -11.526 11.331 1.00 73.43 H new ATOM 0 HA SER A 14 17.504 -13.689 10.040 1.00 44.02 H new ATOM 0 HB2 SER A 14 18.830 -11.847 10.789 1.00 10.40 H new ATOM 0 HB3 SER A 14 18.147 -11.895 12.403 1.00 10.40 H new ATOM 0 HG SER A 14 20.261 -12.846 12.314 1.00 42.44 H new ATOM 192 N VAL A 15 16.646 -14.220 13.198 1.00 21.42 N ATOM 193 CA VAL A 15 16.356 -15.268 14.170 1.00 13.43 C ATOM 194 C VAL A 15 14.927 -15.777 14.019 1.00 13.32 C ATOM 195 O VAL A 15 14.592 -16.864 14.489 1.00 1.41 O ATOM 196 CB VAL A 15 16.561 -14.767 15.612 1.00 30.34 C ATOM 197 CG1 VAL A 15 16.338 -15.897 16.607 1.00 55.45 C ATOM 198 CG2 VAL A 15 17.950 -14.169 15.776 1.00 61.22 C ATOM 0 H VAL A 15 16.556 -13.271 13.561 1.00 21.42 H new ATOM 0 HA VAL A 15 17.052 -16.084 13.974 1.00 13.43 H new ATOM 0 HB VAL A 15 15.828 -13.986 15.814 1.00 30.34 H new ATOM 0 HG11 VAL A 15 16.487 -15.524 17.620 1.00 55.45 H new ATOM 0 HG12 VAL A 15 15.321 -16.276 16.506 1.00 55.45 H new ATOM 0 HG13 VAL A 15 17.046 -16.702 16.408 1.00 55.45 H new ATOM 0 HG21 VAL A 15 18.077 -13.820 16.801 1.00 61.22 H new ATOM 0 HG22 VAL A 15 18.701 -14.927 15.555 1.00 61.22 H new ATOM 0 HG23 VAL A 15 18.068 -13.330 15.090 1.00 61.22 H new ATOM 208 N GLU A 16 14.088 -14.983 13.360 1.00 62.43 N ATOM 209 CA GLU A 16 12.694 -15.355 13.147 1.00 1.41 C ATOM 210 C GLU A 16 12.503 -15.988 11.772 1.00 64.10 C ATOM 211 O GLU A 16 13.381 -15.908 10.912 1.00 43.13 O ATOM 212 CB GLU A 16 11.790 -14.128 13.286 1.00 72.23 C ATOM 213 CG GLU A 16 11.307 -13.885 14.706 1.00 71.33 C ATOM 214 CD GLU A 16 10.071 -13.009 14.760 1.00 75.14 C ATOM 215 OE1 GLU A 16 9.134 -13.257 13.972 1.00 53.13 O ATOM 216 OE2 GLU A 16 10.040 -12.076 15.589 1.00 55.02 O ATOM 0 H GLU A 16 14.349 -14.080 12.965 1.00 62.43 H new ATOM 0 HA GLU A 16 12.420 -16.088 13.906 1.00 1.41 H new ATOM 0 HB2 GLU A 16 12.331 -13.247 12.940 1.00 72.23 H new ATOM 0 HB3 GLU A 16 10.926 -14.248 12.633 1.00 72.23 H new ATOM 0 HG2 GLU A 16 11.090 -14.842 15.181 1.00 71.33 H new ATOM 0 HG3 GLU A 16 12.105 -13.417 15.282 1.00 71.33 H new ATOM 223 N LEU A 17 11.351 -16.618 11.572 1.00 21.12 N ATOM 224 CA LEU A 17 11.044 -17.267 10.302 1.00 12.51 C ATOM 225 C LEU A 17 9.862 -16.588 9.616 1.00 30.44 C ATOM 226 O LEU A 17 9.770 -16.569 8.388 1.00 22.52 O ATOM 227 CB LEU A 17 10.737 -18.749 10.525 1.00 43.45 C ATOM 228 CG LEU A 17 11.944 -19.653 10.778 1.00 50.12 C ATOM 229 CD1 LEU A 17 11.528 -20.894 11.553 1.00 50.43 C ATOM 230 CD2 LEU A 17 12.606 -20.040 9.463 1.00 13.22 C ATOM 0 H LEU A 17 10.614 -16.693 12.273 1.00 21.12 H new ATOM 0 HA LEU A 17 11.917 -17.177 9.655 1.00 12.51 H new ATOM 0 HB2 LEU A 17 10.059 -18.835 11.374 1.00 43.45 H new ATOM 0 HB3 LEU A 17 10.204 -19.125 9.652 1.00 43.45 H new ATOM 0 HG LEU A 17 12.668 -19.101 11.377 1.00 50.12 H new ATOM 0 HD11 LEU A 17 12.400 -21.526 11.724 1.00 50.43 H new ATOM 0 HD12 LEU A 17 11.101 -20.598 12.511 1.00 50.43 H new ATOM 0 HD13 LEU A 17 10.785 -21.449 10.980 1.00 50.43 H new ATOM 0 HD21 LEU A 17 13.463 -20.683 9.663 1.00 13.22 H new ATOM 0 HD22 LEU A 17 11.890 -20.573 8.838 1.00 13.22 H new ATOM 0 HD23 LEU A 17 12.940 -19.141 8.945 1.00 13.22 H new ATOM 242 N LEU A 18 8.961 -16.031 10.417 1.00 14.22 N ATOM 243 CA LEU A 18 7.785 -15.349 9.888 1.00 53.31 C ATOM 244 C LEU A 18 8.189 -14.196 8.974 1.00 21.22 C ATOM 245 O LEU A 18 7.775 -14.134 7.817 1.00 1.35 O ATOM 246 CB LEU A 18 6.915 -14.826 11.033 1.00 64.11 C ATOM 247 CG LEU A 18 5.951 -15.835 11.658 1.00 52.34 C ATOM 248 CD1 LEU A 18 6.644 -16.628 12.754 1.00 65.30 C ATOM 249 CD2 LEU A 18 4.720 -15.127 12.206 1.00 4.11 C ATOM 0 H LEU A 18 9.022 -16.038 11.435 1.00 14.22 H new ATOM 0 HA LEU A 18 7.211 -16.068 9.304 1.00 53.31 H new ATOM 0 HB2 LEU A 18 7.571 -14.446 11.817 1.00 64.11 H new ATOM 0 HB3 LEU A 18 6.335 -13.980 10.665 1.00 64.11 H new ATOM 0 HG LEU A 18 5.631 -16.531 10.883 1.00 52.34 H new ATOM 0 HD11 LEU A 18 5.942 -17.341 13.187 1.00 65.30 H new ATOM 0 HD12 LEU A 18 7.493 -17.166 12.333 1.00 65.30 H new ATOM 0 HD13 LEU A 18 6.994 -15.947 13.530 1.00 65.30 H new ATOM 0 HD21 LEU A 18 4.045 -15.860 12.647 1.00 4.11 H new ATOM 0 HD22 LEU A 18 5.023 -14.408 12.967 1.00 4.11 H new ATOM 0 HD23 LEU A 18 4.210 -14.605 11.396 1.00 4.11 H new HETATM 261 N DSG A 19 9.002 -13.287 9.502 1.00 42.21 N HETATM 262 CA DSG A 19 9.465 -12.137 8.733 1.00 61.42 C HETATM 263 C DSG A 19 10.204 -12.586 7.475 1.00 32.05 C HETATM 264 O DSG A 19 10.330 -11.828 6.512 1.00 31.45 O HETATM 265 CB DSG A 19 8.284 -11.243 8.352 1.00 54.01 C HETATM 266 CG DSG A 19 7.577 -10.671 9.566 1.00 51.25 C HETATM 267 OD1 DSG A 19 8.104 -9.792 10.248 1.00 50.14 O HETATM 268 ND2 DSG A 19 6.377 -11.168 9.840 1.00 34.21 N HETATM 0 HD22 DSG A 19 5.853 -10.822 10.644 1.00 34.21 H new HETATM 0 HD21 DSG A 19 5.979 -11.896 9.246 1.00 34.21 H new HETATM 0 HB3 DSG A 19 8.638 -10.426 7.723 1.00 54.01 H new HETATM 0 HB2 DSG A 19 7.573 -11.818 7.758 1.00 54.01 H new ATOM 274 N LEU A 20 10.691 -13.822 7.491 1.00 12.25 N ATOM 275 CA LEU A 20 11.418 -14.372 6.353 1.00 70.41 C ATOM 276 C LEU A 20 10.487 -14.588 5.164 1.00 15.53 C ATOM 277 O LEU A 20 10.937 -14.735 4.028 1.00 13.10 O ATOM 278 CB LEU A 20 12.084 -15.694 6.739 1.00 23.11 C ATOM 279 CG LEU A 20 13.359 -16.052 5.974 1.00 73.03 C ATOM 280 CD1 LEU A 20 14.495 -15.119 6.362 1.00 13.34 C ATOM 281 CD2 LEU A 20 13.745 -17.501 6.230 1.00 63.42 C ATOM 0 H LEU A 20 10.595 -14.462 8.280 1.00 12.25 H new ATOM 0 HA LEU A 20 12.186 -13.655 6.064 1.00 70.41 H new ATOM 0 HB2 LEU A 20 12.319 -15.662 7.803 1.00 23.11 H new ATOM 0 HB3 LEU A 20 11.361 -16.497 6.596 1.00 23.11 H new ATOM 0 HG LEU A 20 13.166 -15.931 4.908 1.00 73.03 H new ATOM 0 HD11 LEU A 20 15.394 -15.389 5.807 1.00 13.34 H new ATOM 0 HD12 LEU A 20 14.219 -14.091 6.126 1.00 13.34 H new ATOM 0 HD13 LEU A 20 14.689 -15.206 7.431 1.00 13.34 H new ATOM 0 HD21 LEU A 20 14.654 -17.738 5.678 1.00 63.42 H new ATOM 0 HD22 LEU A 20 13.919 -17.648 7.296 1.00 63.42 H new ATOM 0 HD23 LEU A 20 12.939 -18.156 5.900 1.00 63.42 H new ATOM 293 N VAL A 21 9.185 -14.602 5.434 1.00 30.30 N ATOM 294 CA VAL A 21 8.189 -14.796 4.387 1.00 43.24 C ATOM 295 C VAL A 21 8.260 -13.681 3.349 1.00 72.32 C ATOM 296 O VAL A 21 7.961 -13.892 2.173 1.00 71.11 O ATOM 297 CB VAL A 21 6.765 -14.850 4.970 1.00 73.24 C ATOM 298 CG1 VAL A 21 6.324 -13.470 5.433 1.00 41.02 C ATOM 299 CG2 VAL A 21 5.791 -15.414 3.945 1.00 5.32 C ATOM 0 H VAL A 21 8.796 -14.481 6.369 1.00 30.30 H new ATOM 0 HA VAL A 21 8.413 -15.749 3.909 1.00 43.24 H new ATOM 0 HB VAL A 21 6.771 -15.512 5.836 1.00 73.24 H new ATOM 0 HG11 VAL A 21 5.315 -13.529 5.842 1.00 41.02 H new ATOM 0 HG12 VAL A 21 7.007 -13.109 6.202 1.00 41.02 H new ATOM 0 HG13 VAL A 21 6.333 -12.782 4.587 1.00 41.02 H new ATOM 0 HG21 VAL A 21 4.789 -15.445 4.374 1.00 5.32 H new ATOM 0 HG22 VAL A 21 5.787 -14.779 3.059 1.00 5.32 H new ATOM 0 HG23 VAL A 21 6.098 -16.422 3.667 1.00 5.32 H new HETATM 309 N 2TL A 22 8.658 -12.492 3.791 1.00 32.42 N HETATM 310 CA 2TL A 22 8.770 -11.344 2.901 1.00 55.10 C HETATM 311 CB 2TL A 22 7.431 -11.043 2.201 1.00 14.04 C HETATM 312 OG1 2TL A 22 7.571 -9.834 1.446 1.00 30.44 O HETATM 313 CG2 2TL A 22 6.318 -10.853 3.221 1.00 10.43 C HETATM 314 C 2TL A 22 9.843 -11.571 1.843 1.00 50.23 C HETATM 315 O 2TL A 22 9.847 -10.918 0.799 1.00 20.44 O HETATM 0 HG23 2TL A 22 6.208 -11.762 3.813 1.00 10.43 H new HETATM 0 HG22 2TL A 22 6.565 -10.019 3.878 1.00 10.43 H new HETATM 0 HG21 2TL A 22 5.382 -10.642 2.703 1.00 10.43 H new HETATM 0 HG1 2TL A 22 8.340 -9.912 0.843 1.00 30.44 H new HETATM 0 HB 2TL A 22 7.176 -11.882 1.553 1.00 14.04 H new ATOM 322 N ALA A 23 10.753 -12.500 2.119 1.00 54.51 N ATOM 323 CA ALA A 23 11.831 -12.813 1.189 1.00 33.24 C ATOM 324 C ALA A 23 11.288 -13.078 -0.211 1.00 45.31 C ATOM 325 O ALA A 23 11.966 -12.826 -1.207 1.00 22.30 O ATOM 326 CB ALA A 23 12.623 -14.013 1.686 1.00 23.20 C ATOM 0 H ALA A 23 10.765 -13.049 2.979 1.00 54.51 H new ATOM 0 HA ALA A 23 12.495 -11.950 1.135 1.00 33.24 H new ATOM 0 HB1 ALA A 23 13.425 -14.236 0.982 1.00 23.20 H new ATOM 0 HB2 ALA A 23 13.050 -13.788 2.663 1.00 23.20 H new ATOM 0 HB3 ALA A 23 11.962 -14.876 1.769 1.00 23.20 H new ATOM 332 N ALA A 24 10.063 -13.587 -0.280 1.00 31.24 N ATOM 333 CA ALA A 24 9.430 -13.885 -1.558 1.00 53.54 C ATOM 334 C ALA A 24 9.389 -12.649 -2.451 1.00 61.13 C ATOM 335 O ALA A 24 9.516 -12.748 -3.672 1.00 40.33 O ATOM 336 CB ALA A 24 8.025 -14.425 -1.338 1.00 73.54 C ATOM 0 H ALA A 24 9.489 -13.802 0.535 1.00 31.24 H new ATOM 0 HA ALA A 24 10.026 -14.646 -2.062 1.00 53.54 H new ATOM 0 HB1 ALA A 24 7.564 -14.643 -2.301 1.00 73.54 H new ATOM 0 HB2 ALA A 24 8.075 -15.338 -0.744 1.00 73.54 H new ATOM 0 HB3 ALA A 24 7.428 -13.681 -0.810 1.00 73.54 H new HETATM 342 N 2TL A 25 9.211 -11.485 -1.835 1.00 54.41 N HETATM 343 CA 2TL A 25 9.154 -10.230 -2.574 1.00 54.30 C HETATM 344 CB 2TL A 25 8.053 -10.262 -3.652 1.00 4.23 C HETATM 345 OG1 2TL A 25 7.858 -8.932 -4.145 1.00 0.32 O HETATM 346 CG2 2TL A 25 6.740 -10.762 -3.070 1.00 21.35 C HETATM 347 C 2TL A 25 10.491 -9.921 -3.238 1.00 73.50 C HETATM 348 O 2TL A 25 10.538 -9.320 -4.310 1.00 63.54 O HETATM 0 HG23 2TL A 25 6.876 -11.770 -2.678 1.00 21.35 H new HETATM 0 HG22 2TL A 25 6.423 -10.099 -2.265 1.00 21.35 H new HETATM 0 HG21 2TL A 25 5.978 -10.776 -3.850 1.00 21.35 H new HETATM 0 HG1 2TL A 25 8.037 -8.288 -3.428 1.00 0.32 H new HETATM 0 HB 2TL A 25 8.362 -10.935 -4.452 1.00 4.23 H new ATOM 355 N GLY A 26 11.577 -10.337 -2.593 1.00 14.22 N ATOM 356 CA GLY A 26 12.900 -10.095 -3.136 1.00 43.31 C ATOM 357 C GLY A 26 13.046 -10.604 -4.556 1.00 40.55 C ATOM 358 O GLY A 26 13.863 -10.095 -5.324 1.00 75.32 O ATOM 0 H GLY A 26 11.563 -10.837 -1.704 1.00 14.22 H new ATOM 0 HA2 GLY A 26 13.108 -9.025 -3.114 1.00 43.31 H new ATOM 0 HA3 GLY A 26 13.643 -10.578 -2.502 1.00 43.31 H new ATOM 362 N ALA A 27 12.253 -11.611 -4.907 1.00 23.13 N ATOM 363 CA ALA A 27 12.298 -12.189 -6.244 1.00 55.43 C ATOM 364 C ALA A 27 12.034 -11.129 -7.309 1.00 1.13 C ATOM 365 O ALA A 27 12.452 -11.272 -8.458 1.00 22.24 O ATOM 366 CB ALA A 27 11.289 -13.322 -6.364 1.00 11.54 C ATOM 0 H ALA A 27 11.571 -12.043 -4.283 1.00 23.13 H new ATOM 0 HA ALA A 27 13.299 -12.590 -6.406 1.00 55.43 H new ATOM 0 HB1 ALA A 27 11.334 -13.744 -7.368 1.00 11.54 H new ATOM 0 HB2 ALA A 27 11.523 -14.097 -5.634 1.00 11.54 H new ATOM 0 HB3 ALA A 27 10.286 -12.938 -6.176 1.00 11.54 H new HETATM 372 N DSN A 28 11.338 -10.066 -6.919 1.00 53.23 N HETATM 373 CA DSN A 28 11.021 -8.980 -7.840 1.00 20.30 C HETATM 374 C DSN A 28 12.295 -8.326 -8.367 1.00 74.33 C HETATM 375 O DSN A 28 12.381 -7.964 -9.541 1.00 62.22 O HETATM 376 CB DSN A 28 10.181 -9.502 -9.007 1.00 40.04 C HETATM 377 OG DSN A 28 9.154 -10.365 -8.551 1.00 21.21 O HETATM 0 HG DSN A 28 8.785 -10.019 -7.712 1.00 21.21 H new HETATM 0 HB3 DSN A 28 9.742 -8.663 -9.547 1.00 40.04 H new HETATM 0 HB2 DSN A 28 10.821 -10.034 -9.711 1.00 40.04 H new ATOM 382 N THR A 29 13.283 -8.178 -7.491 1.00 11.14 N ATOM 383 CA THR A 29 14.552 -7.567 -7.866 1.00 31.14 C ATOM 384 C THR A 29 15.432 -8.552 -8.627 1.00 3.43 C ATOM 385 O THR A 29 16.078 -8.190 -9.610 1.00 54.11 O ATOM 386 CB THR A 29 15.318 -7.060 -6.629 1.00 64.14 C ATOM 387 OG1 THR A 29 15.625 -8.156 -5.760 1.00 1.32 O ATOM 388 CG2 THR A 29 14.503 -6.021 -5.876 1.00 14.35 C ATOM 0 H THR A 29 13.229 -8.473 -6.516 1.00 11.14 H new ATOM 0 HA THR A 29 14.318 -6.720 -8.511 1.00 31.14 H new ATOM 0 HB THR A 29 16.244 -6.595 -6.968 1.00 64.14 H new ATOM 0 HG1 THR A 29 14.967 -8.871 -5.890 1.00 1.32 H new ATOM 0 HG21 THR A 29 15.064 -5.678 -5.007 1.00 14.35 H new ATOM 0 HG22 THR A 29 14.297 -5.175 -6.532 1.00 14.35 H new ATOM 0 HG23 THR A 29 13.562 -6.464 -5.549 1.00 14.35 H new ATOM 396 N ALA A 30 15.454 -9.798 -8.166 1.00 15.01 N ATOM 397 CA ALA A 30 16.253 -10.835 -8.806 1.00 31.55 C ATOM 398 C ALA A 30 15.509 -11.453 -9.985 1.00 1.30 C ATOM 399 O ALA A 30 15.325 -12.668 -10.048 1.00 24.32 O ATOM 400 CB ALA A 30 16.629 -11.910 -7.796 1.00 2.42 C ATOM 0 H ALA A 30 14.927 -10.114 -7.351 1.00 15.01 H new ATOM 0 HA ALA A 30 17.164 -10.373 -9.187 1.00 31.55 H new ATOM 0 HB1 ALA A 30 17.226 -12.678 -8.288 1.00 2.42 H new ATOM 0 HB2 ALA A 30 17.208 -11.463 -6.987 1.00 2.42 H new ATOM 0 HB3 ALA A 30 15.723 -12.359 -7.389 1.00 2.42 H new ATOM 406 N SER A 31 15.082 -10.607 -10.918 1.00 25.24 N ATOM 407 CA SER A 31 14.354 -11.070 -12.093 1.00 42.32 C ATOM 408 C SER A 31 15.318 -11.531 -13.182 1.00 73.14 C ATOM 409 O SER A 31 14.899 -11.921 -14.271 1.00 54.41 O ATOM 410 CB SER A 31 13.453 -9.957 -12.632 1.00 1.34 C ATOM 411 OG SER A 31 12.719 -10.396 -13.761 1.00 70.51 O ATOM 0 H SER A 31 15.228 -9.598 -10.882 1.00 25.24 H new ATOM 0 HA SER A 31 13.735 -11.917 -11.797 1.00 42.32 H new ATOM 0 HB2 SER A 31 12.765 -9.632 -11.851 1.00 1.34 H new ATOM 0 HB3 SER A 31 14.060 -9.093 -12.903 1.00 1.34 H new ATOM 0 HG SER A 31 13.218 -11.103 -14.221 1.00 70.51 H new TER 417 SER A 31