USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=8 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 H : A 28 DSN N : A 27 ALA C :(H bumps) USER MOD Set 1.1: A 3 THR OG1 : rot 180:sc= -0.173 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 22 2TL OG1 : rot 53:sc= 1.04 USER MOD Single : A 25 2TL OG1 : rot -29:sc= 0.454 USER MOD Single : A 28 DSN OG : rot 52:sc= 1.04 USER MOD Single : A 29 THR OG1 : rot -56:sc= 0.848 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.328 0.000 0.000 1.00 4.00 N ATOM 2 CA ASP A 1 2.093 -0.001 -1.242 1.00 0.02 C ATOM 3 C ASP A 1 3.139 -1.111 -1.235 1.00 21.30 C ATOM 4 O ASP A 1 4.337 -0.850 -1.348 1.00 54.34 O ATOM 5 CB ASP A 1 2.771 1.354 -1.449 1.00 50.23 C ATOM 6 CG ASP A 1 3.285 1.534 -2.864 1.00 74.04 C ATOM 7 OD1 ASP A 1 2.572 1.136 -3.809 1.00 33.41 O ATOM 8 OD2 ASP A 1 4.400 2.072 -3.027 1.00 51.23 O ATOM 0 H1 ASP A 1 0.622 0.764 -0.027 1.00 4.00 H new ATOM 0 H2 ASP A 1 0.845 -0.914 0.111 1.00 4.00 H new ATOM 0 H3 ASP A 1 1.971 0.151 0.803 1.00 4.00 H new ATOM 0 HA ASP A 1 1.402 -0.183 -2.065 1.00 0.02 H new ATOM 0 HB2 ASP A 1 2.063 2.150 -1.219 1.00 50.23 H new ATOM 0 HB3 ASP A 1 3.601 1.453 -0.749 1.00 50.23 H new ATOM 13 N TRP A 2 2.679 -2.350 -1.100 1.00 53.33 N ATOM 14 CA TRP A 2 3.575 -3.500 -1.077 1.00 42.14 C ATOM 15 C TRP A 2 4.370 -3.596 -2.375 1.00 23.23 C ATOM 16 O TRP A 2 3.906 -3.171 -3.433 1.00 74.42 O ATOM 17 CB TRP A 2 2.780 -4.788 -0.855 1.00 43.31 C ATOM 18 CG TRP A 2 1.980 -5.206 -2.051 1.00 51.43 C ATOM 19 CD1 TRP A 2 0.756 -4.730 -2.425 1.00 53.43 C ATOM 20 CD2 TRP A 2 2.347 -6.186 -3.028 1.00 41.43 C ATOM 21 NE1 TRP A 2 0.340 -5.355 -3.576 1.00 53.20 N ATOM 22 CE2 TRP A 2 1.298 -6.252 -3.967 1.00 5.34 C ATOM 23 CE3 TRP A 2 3.460 -7.012 -3.203 1.00 62.12 C ATOM 24 CZ2 TRP A 2 1.332 -7.112 -5.061 1.00 21.34 C ATOM 25 CZ3 TRP A 2 3.492 -7.866 -4.289 1.00 51.12 C ATOM 26 CH2 TRP A 2 2.434 -7.910 -5.207 1.00 60.31 C ATOM 0 H TRP A 2 1.691 -2.584 -1.005 1.00 53.33 H new ATOM 0 HA TRP A 2 4.275 -3.367 -0.252 1.00 42.14 H new ATOM 0 HB2 TRP A 2 3.468 -5.590 -0.589 1.00 43.31 H new ATOM 0 HB3 TRP A 2 2.108 -4.650 -0.008 1.00 43.31 H new ATOM 0 HD1 TRP A 2 0.197 -3.974 -1.894 1.00 53.43 H new ATOM 0 HE1 TRP A 2 -0.540 -5.179 -4.061 1.00 53.20 H new ATOM 0 HE3 TRP A 2 4.281 -6.984 -2.502 1.00 62.12 H new ATOM 0 HZ2 TRP A 2 0.518 -7.148 -5.769 1.00 21.34 H new ATOM 0 HZ3 TRP A 2 4.347 -8.510 -4.433 1.00 51.12 H new ATOM 0 HH2 TRP A 2 2.490 -8.587 -6.046 1.00 60.31 H new ATOM 37 N THR A 3 5.572 -4.158 -2.287 1.00 43.31 N ATOM 38 CA THR A 3 6.432 -4.309 -3.454 1.00 42.30 C ATOM 39 C THR A 3 7.648 -5.170 -3.133 1.00 4.20 C ATOM 40 O THR A 3 7.834 -5.601 -1.994 1.00 50.54 O ATOM 41 CB THR A 3 6.909 -2.942 -3.981 1.00 25.22 C ATOM 42 OG1 THR A 3 6.687 -1.931 -2.992 1.00 14.12 O ATOM 43 CG2 THR A 3 6.181 -2.573 -5.264 1.00 44.33 C ATOM 0 H THR A 3 5.972 -4.516 -1.419 1.00 43.31 H new ATOM 0 HA THR A 3 5.837 -4.799 -4.224 1.00 42.30 H new ATOM 0 HB THR A 3 7.976 -3.012 -4.195 1.00 25.22 H new ATOM 0 HG1 THR A 3 6.994 -1.066 -3.334 1.00 14.12 H new ATOM 0 HG21 THR A 3 6.534 -1.604 -5.617 1.00 44.33 H new ATOM 0 HG22 THR A 3 6.377 -3.330 -6.024 1.00 44.33 H new ATOM 0 HG23 THR A 3 5.109 -2.520 -5.072 1.00 44.33 H new ATOM 51 N CYS A 4 8.476 -5.417 -4.143 1.00 73.20 N ATOM 52 CA CYS A 4 9.675 -6.227 -3.969 1.00 4.02 C ATOM 53 C CYS A 4 10.664 -5.540 -3.031 1.00 32.01 C ATOM 54 O CYS A 4 11.497 -6.194 -2.404 1.00 64.12 O ATOM 55 CB CYS A 4 10.339 -6.491 -5.322 1.00 33.00 C ATOM 56 SG CYS A 4 9.343 -7.517 -6.450 1.00 71.45 S ATOM 0 H CYS A 4 8.338 -5.067 -5.091 1.00 73.20 H new ATOM 0 HA CYS A 4 9.379 -7.178 -3.525 1.00 4.02 H new ATOM 0 HB2 CYS A 4 10.548 -5.536 -5.805 1.00 33.00 H new ATOM 0 HB3 CYS A 4 11.299 -6.980 -5.155 1.00 33.00 H new ATOM 61 N TRP A 5 10.564 -4.219 -2.940 1.00 51.12 N ATOM 62 CA TRP A 5 11.449 -3.443 -2.079 1.00 32.04 C ATOM 63 C TRP A 5 11.110 -3.666 -0.609 1.00 4.12 C ATOM 64 O TRP A 5 12.002 -3.787 0.231 1.00 33.54 O ATOM 65 CB TRP A 5 11.349 -1.955 -2.418 1.00 13.01 C ATOM 66 CG TRP A 5 12.227 -1.546 -3.562 1.00 31.14 C ATOM 67 CD1 TRP A 5 13.556 -1.236 -3.504 1.00 73.15 C ATOM 68 CD2 TRP A 5 11.838 -1.401 -4.932 1.00 34.23 C ATOM 69 NE1 TRP A 5 14.016 -0.907 -4.757 1.00 31.13 N ATOM 70 CE2 TRP A 5 12.982 -1.002 -5.650 1.00 14.41 C ATOM 71 CE3 TRP A 5 10.635 -1.572 -5.622 1.00 73.22 C ATOM 72 CZ2 TRP A 5 12.955 -0.770 -7.022 1.00 42.15 C ATOM 73 CZ3 TRP A 5 10.610 -1.341 -6.984 1.00 61.54 C ATOM 74 CH2 TRP A 5 11.764 -0.945 -7.673 1.00 41.31 C ATOM 0 H TRP A 5 9.879 -3.663 -3.452 1.00 51.12 H new ATOM 0 HA TRP A 5 12.471 -3.780 -2.253 1.00 32.04 H new ATOM 0 HB2 TRP A 5 10.314 -1.713 -2.659 1.00 13.01 H new ATOM 0 HB3 TRP A 5 11.616 -1.370 -1.538 1.00 13.01 H new ATOM 0 HD1 TRP A 5 14.157 -1.248 -2.606 1.00 73.15 H new ATOM 0 HE1 TRP A 5 14.973 -0.636 -4.985 1.00 31.13 H new ATOM 0 HE3 TRP A 5 9.741 -1.879 -5.100 1.00 73.22 H new ATOM 0 HZ2 TRP A 5 13.843 -0.463 -7.554 1.00 42.15 H new ATOM 0 HZ3 TRP A 5 9.685 -1.468 -7.527 1.00 61.54 H new ATOM 0 HH2 TRP A 5 11.713 -0.775 -8.738 1.00 41.31 H new ATOM 85 N SER A 6 9.817 -3.719 -0.305 1.00 4.40 N ATOM 86 CA SER A 6 9.362 -3.923 1.065 1.00 31.40 C ATOM 87 C SER A 6 9.788 -5.295 1.580 1.00 41.20 C ATOM 88 O SER A 6 9.873 -5.519 2.788 1.00 42.41 O ATOM 89 CB SER A 6 7.840 -3.787 1.145 1.00 42.52 C ATOM 90 OG SER A 6 7.427 -2.476 0.799 1.00 3.32 O ATOM 0 H SER A 6 9.066 -3.623 -0.989 1.00 4.40 H new ATOM 0 HA SER A 6 9.822 -3.159 1.692 1.00 31.40 H new ATOM 0 HB2 SER A 6 7.371 -4.508 0.475 1.00 42.52 H new ATOM 0 HB3 SER A 6 7.503 -4.024 2.154 1.00 42.52 H new ATOM 0 HG SER A 6 6.451 -2.415 0.856 1.00 3.32 H new ATOM 96 N CYS A 7 10.055 -6.210 0.655 1.00 61.43 N ATOM 97 CA CYS A 7 10.472 -7.561 1.012 1.00 2.34 C ATOM 98 C CYS A 7 11.861 -7.552 1.644 1.00 3.41 C ATOM 99 O CYS A 7 12.296 -8.545 2.228 1.00 4.14 O ATOM 100 CB CYS A 7 10.468 -8.463 -0.224 1.00 11.54 C ATOM 101 SG CYS A 7 8.803 -8.876 -0.837 1.00 0.05 S ATOM 0 H CYS A 7 9.990 -6.041 -0.349 1.00 61.43 H new ATOM 0 HA CYS A 7 9.762 -7.952 1.741 1.00 2.34 H new ATOM 0 HB2 CYS A 7 11.026 -7.971 -1.021 1.00 11.54 H new ATOM 0 HB3 CYS A 7 10.996 -9.387 0.012 1.00 11.54 H new ATOM 106 N LEU A 8 12.553 -6.424 1.523 1.00 53.22 N ATOM 107 CA LEU A 8 13.893 -6.284 2.082 1.00 72.00 C ATOM 108 C LEU A 8 13.861 -6.385 3.604 1.00 42.34 C ATOM 109 O LEU A 8 14.806 -6.874 4.224 1.00 54.22 O ATOM 110 CB LEU A 8 14.506 -4.947 1.661 1.00 72.44 C ATOM 111 CG LEU A 8 15.665 -4.440 2.519 1.00 61.31 C ATOM 112 CD1 LEU A 8 16.749 -3.828 1.645 1.00 73.43 C ATOM 113 CD2 LEU A 8 15.169 -3.429 3.542 1.00 33.33 C ATOM 0 H LEU A 8 12.208 -5.593 1.043 1.00 53.22 H new ATOM 0 HA LEU A 8 14.508 -7.096 1.695 1.00 72.00 H new ATOM 0 HB2 LEU A 8 14.855 -5.038 0.632 1.00 72.44 H new ATOM 0 HB3 LEU A 8 13.720 -4.192 1.666 1.00 72.44 H new ATOM 0 HG LEU A 8 16.093 -5.288 3.054 1.00 61.31 H new ATOM 0 HD11 LEU A 8 17.566 -3.473 2.273 1.00 73.43 H new ATOM 0 HD12 LEU A 8 17.125 -4.580 0.952 1.00 73.43 H new ATOM 0 HD13 LEU A 8 16.334 -2.992 1.082 1.00 73.43 H new ATOM 0 HD21 LEU A 8 16.008 -3.079 4.144 1.00 33.33 H new ATOM 0 HD22 LEU A 8 14.714 -2.583 3.027 1.00 33.33 H new ATOM 0 HD23 LEU A 8 14.429 -3.900 4.190 1.00 33.33 H new ATOM 125 N VAL A 9 12.768 -5.920 4.200 1.00 75.42 N ATOM 126 CA VAL A 9 12.611 -5.961 5.649 1.00 72.12 C ATOM 127 C VAL A 9 12.545 -7.398 6.154 1.00 3.13 C ATOM 128 O VAL A 9 12.784 -7.665 7.333 1.00 51.35 O ATOM 129 CB VAL A 9 11.342 -5.212 6.097 1.00 32.33 C ATOM 130 CG1 VAL A 9 10.095 -5.954 5.641 1.00 34.13 C ATOM 131 CG2 VAL A 9 11.339 -5.026 7.607 1.00 23.01 C ATOM 0 H VAL A 9 11.978 -5.510 3.702 1.00 75.42 H new ATOM 0 HA VAL A 9 13.485 -5.469 6.076 1.00 72.12 H new ATOM 0 HB VAL A 9 11.340 -4.226 5.632 1.00 32.33 H new ATOM 0 HG11 VAL A 9 9.208 -5.410 5.967 1.00 34.13 H new ATOM 0 HG12 VAL A 9 10.095 -6.031 4.554 1.00 34.13 H new ATOM 0 HG13 VAL A 9 10.087 -6.954 6.075 1.00 34.13 H new ATOM 0 HG21 VAL A 9 10.435 -4.495 7.906 1.00 23.01 H new ATOM 0 HG22 VAL A 9 11.365 -6.001 8.094 1.00 23.01 H new ATOM 0 HG23 VAL A 9 12.214 -4.449 7.904 1.00 23.01 H new ATOM 141 N CYS A 10 12.221 -8.321 5.256 1.00 73.35 N ATOM 142 CA CYS A 10 12.123 -9.732 5.609 1.00 63.31 C ATOM 143 C CYS A 10 13.494 -10.298 5.971 1.00 74.25 C ATOM 144 O CYS A 10 13.602 -11.220 6.779 1.00 43.22 O ATOM 145 CB CYS A 10 11.520 -10.529 4.451 1.00 73.22 C ATOM 146 SG CYS A 10 9.809 -10.060 4.038 1.00 75.22 S ATOM 0 H CYS A 10 12.021 -8.117 4.277 1.00 73.35 H new ATOM 0 HA CYS A 10 11.472 -9.819 6.479 1.00 63.31 H new ATOM 0 HB2 CYS A 10 12.145 -10.396 3.568 1.00 73.22 H new ATOM 0 HB3 CYS A 10 11.544 -11.589 4.702 1.00 73.22 H new ATOM 151 N ALA A 11 14.537 -9.739 5.366 1.00 72.21 N ATOM 152 CA ALA A 11 15.900 -10.186 5.625 1.00 12.15 C ATOM 153 C ALA A 11 16.309 -9.893 7.065 1.00 34.42 C ATOM 154 O ALA A 11 17.238 -10.503 7.592 1.00 23.34 O ATOM 155 CB ALA A 11 16.866 -9.523 4.655 1.00 2.23 C ATOM 0 H ALA A 11 14.464 -8.976 4.693 1.00 72.21 H new ATOM 0 HA ALA A 11 15.937 -11.265 5.476 1.00 12.15 H new ATOM 0 HB1 ALA A 11 17.880 -9.866 4.860 1.00 2.23 H new ATOM 0 HB2 ALA A 11 16.593 -9.786 3.633 1.00 2.23 H new ATOM 0 HB3 ALA A 11 16.818 -8.441 4.776 1.00 2.23 H new ATOM 161 N ALA A 12 15.608 -8.956 7.695 1.00 23.14 N ATOM 162 CA ALA A 12 15.898 -8.584 9.075 1.00 50.03 C ATOM 163 C ALA A 12 15.477 -9.686 10.041 1.00 73.13 C ATOM 164 O ALA A 12 15.835 -9.664 11.219 1.00 51.34 O ATOM 165 CB ALA A 12 15.202 -7.277 9.426 1.00 63.20 C ATOM 0 H ALA A 12 14.836 -8.441 7.272 1.00 23.14 H new ATOM 0 HA ALA A 12 16.975 -8.447 9.170 1.00 50.03 H new ATOM 0 HB1 ALA A 12 15.427 -7.011 10.459 1.00 63.20 H new ATOM 0 HB2 ALA A 12 15.555 -6.487 8.763 1.00 63.20 H new ATOM 0 HB3 ALA A 12 14.125 -7.395 9.308 1.00 63.20 H new ATOM 171 N CYS A 13 14.714 -10.649 9.535 1.00 34.44 N ATOM 172 CA CYS A 13 14.242 -11.760 10.353 1.00 31.34 C ATOM 173 C CYS A 13 15.366 -12.759 10.615 1.00 11.31 C ATOM 174 O CYS A 13 15.633 -13.638 9.796 1.00 52.54 O ATOM 175 CB CYS A 13 13.069 -12.464 9.668 1.00 42.04 C ATOM 176 SG CYS A 13 11.482 -11.582 9.818 1.00 62.41 S ATOM 0 H CYS A 13 14.409 -10.682 8.562 1.00 34.44 H new ATOM 0 HA CYS A 13 13.907 -11.357 11.309 1.00 31.34 H new ATOM 0 HB2 CYS A 13 13.303 -12.592 8.611 1.00 42.04 H new ATOM 0 HB3 CYS A 13 12.960 -13.462 10.093 1.00 42.04 H new ATOM 181 N SER A 14 16.021 -12.616 11.763 1.00 71.41 N ATOM 182 CA SER A 14 17.118 -13.503 12.132 1.00 63.02 C ATOM 183 C SER A 14 16.772 -14.304 13.383 1.00 61.50 C ATOM 184 O SER A 14 17.296 -15.398 13.599 1.00 54.43 O ATOM 185 CB SER A 14 18.397 -12.696 12.367 1.00 72.23 C ATOM 186 OG SER A 14 19.386 -13.484 13.006 1.00 45.31 O ATOM 0 H SER A 14 15.811 -11.895 12.453 1.00 71.41 H new ATOM 0 HA SER A 14 17.282 -14.199 11.310 1.00 63.02 H new ATOM 0 HB2 SER A 14 18.779 -12.329 11.415 1.00 72.23 H new ATOM 0 HB3 SER A 14 18.172 -11.822 12.979 1.00 72.23 H new ATOM 0 HG SER A 14 20.194 -12.947 13.144 1.00 45.31 H new ATOM 192 N VAL A 15 15.886 -13.752 14.205 1.00 34.34 N ATOM 193 CA VAL A 15 15.467 -14.415 15.435 1.00 4.30 C ATOM 194 C VAL A 15 14.344 -15.410 15.168 1.00 13.14 C ATOM 195 O VAL A 15 14.084 -16.299 15.979 1.00 40.24 O ATOM 196 CB VAL A 15 14.996 -13.395 16.489 1.00 22.53 C ATOM 197 CG1 VAL A 15 16.163 -12.545 16.968 1.00 15.44 C ATOM 198 CG2 VAL A 15 13.885 -12.523 15.926 1.00 13.35 C ATOM 0 H VAL A 15 15.444 -12.847 14.042 1.00 34.34 H new ATOM 0 HA VAL A 15 16.336 -14.949 15.820 1.00 4.30 H new ATOM 0 HB VAL A 15 14.600 -13.940 17.346 1.00 22.53 H new ATOM 0 HG11 VAL A 15 15.811 -11.830 17.712 1.00 15.44 H new ATOM 0 HG12 VAL A 15 16.923 -13.188 17.413 1.00 15.44 H new ATOM 0 HG13 VAL A 15 16.592 -12.007 16.123 1.00 15.44 H new ATOM 0 HG21 VAL A 15 13.564 -11.808 16.684 1.00 13.35 H new ATOM 0 HG22 VAL A 15 14.252 -11.985 15.052 1.00 13.35 H new ATOM 0 HG23 VAL A 15 13.041 -13.150 15.638 1.00 13.35 H new ATOM 208 N GLU A 16 13.681 -15.254 14.027 1.00 52.23 N ATOM 209 CA GLU A 16 12.584 -16.139 13.654 1.00 61.43 C ATOM 210 C GLU A 16 12.606 -16.432 12.156 1.00 2.11 C ATOM 211 O GLU A 16 13.463 -15.930 11.427 1.00 73.44 O ATOM 212 CB GLU A 16 11.242 -15.517 14.043 1.00 34.11 C ATOM 213 CG GLU A 16 10.726 -15.979 15.396 1.00 5.41 C ATOM 214 CD GLU A 16 9.572 -15.134 15.900 1.00 44.10 C ATOM 215 OE1 GLU A 16 9.831 -14.035 16.434 1.00 24.25 O ATOM 216 OE2 GLU A 16 8.411 -15.571 15.760 1.00 22.03 O ATOM 0 H GLU A 16 13.884 -14.523 13.345 1.00 52.23 H new ATOM 0 HA GLU A 16 12.710 -17.078 14.192 1.00 61.43 H new ATOM 0 HB2 GLU A 16 11.344 -14.432 14.054 1.00 34.11 H new ATOM 0 HB3 GLU A 16 10.503 -15.761 13.279 1.00 34.11 H new ATOM 0 HG2 GLU A 16 10.406 -17.018 15.323 1.00 5.41 H new ATOM 0 HG3 GLU A 16 11.539 -15.946 16.121 1.00 5.41 H new ATOM 223 N LEU A 17 11.659 -17.247 11.705 1.00 43.14 N ATOM 224 CA LEU A 17 11.569 -17.608 10.294 1.00 1.40 C ATOM 225 C LEU A 17 10.387 -16.911 9.628 1.00 34.14 C ATOM 226 O LEU A 17 10.362 -16.735 8.409 1.00 35.44 O ATOM 227 CB LEU A 17 11.434 -19.124 10.143 1.00 52.23 C ATOM 228 CG LEU A 17 11.645 -19.679 8.734 1.00 62.31 C ATOM 229 CD1 LEU A 17 13.002 -19.257 8.191 1.00 13.55 C ATOM 230 CD2 LEU A 17 11.518 -21.196 8.734 1.00 52.32 C ATOM 0 H LEU A 17 10.943 -17.670 12.295 1.00 43.14 H new ATOM 0 HA LEU A 17 12.484 -17.280 9.801 1.00 1.40 H new ATOM 0 HB2 LEU A 17 12.151 -19.601 10.811 1.00 52.23 H new ATOM 0 HB3 LEU A 17 10.440 -19.416 10.482 1.00 52.23 H new ATOM 0 HG LEU A 17 10.873 -19.269 8.084 1.00 62.31 H new ATOM 0 HD11 LEU A 17 13.134 -19.661 7.187 1.00 13.55 H new ATOM 0 HD12 LEU A 17 13.057 -18.169 8.154 1.00 13.55 H new ATOM 0 HD13 LEU A 17 13.789 -19.638 8.842 1.00 13.55 H new ATOM 0 HD21 LEU A 17 11.671 -21.574 7.723 1.00 52.32 H new ATOM 0 HD22 LEU A 17 12.268 -21.624 9.399 1.00 52.32 H new ATOM 0 HD23 LEU A 17 10.524 -21.478 9.080 1.00 52.32 H new ATOM 242 N LEU A 18 9.409 -16.515 10.436 1.00 3.40 N ATOM 243 CA LEU A 18 8.224 -15.834 9.926 1.00 72.40 C ATOM 244 C LEU A 18 8.610 -14.601 9.115 1.00 31.34 C ATOM 245 O LEU A 18 8.134 -14.407 7.998 1.00 64.55 O ATOM 246 CB LEU A 18 7.306 -15.432 11.081 1.00 33.25 C ATOM 247 CG LEU A 18 5.829 -15.245 10.731 1.00 0.35 C ATOM 248 CD1 LEU A 18 5.111 -16.585 10.712 1.00 14.03 C ATOM 249 CD2 LEU A 18 5.164 -14.295 11.717 1.00 52.00 C ATOM 0 H LEU A 18 9.413 -16.654 11.447 1.00 3.40 H new ATOM 0 HA LEU A 18 7.693 -16.524 9.271 1.00 72.40 H new ATOM 0 HB2 LEU A 18 7.381 -16.191 11.859 1.00 33.25 H new ATOM 0 HB3 LEU A 18 7.678 -14.501 11.507 1.00 33.25 H new ATOM 0 HG LEU A 18 5.764 -14.807 9.735 1.00 0.35 H new ATOM 0 HD11 LEU A 18 4.061 -16.432 10.461 1.00 14.03 H new ATOM 0 HD12 LEU A 18 5.571 -17.234 9.967 1.00 14.03 H new ATOM 0 HD13 LEU A 18 5.185 -17.051 11.694 1.00 14.03 H new ATOM 0 HD21 LEU A 18 4.113 -14.173 11.453 1.00 52.00 H new ATOM 0 HD22 LEU A 18 5.240 -14.704 12.724 1.00 52.00 H new ATOM 0 HD23 LEU A 18 5.662 -13.326 11.681 1.00 52.00 H new HETATM 261 N DSG A 19 9.477 -13.772 9.687 1.00 41.34 N HETATM 262 CA DSG A 19 9.930 -12.558 9.016 1.00 74.42 C HETATM 263 C DSG A 19 10.686 -12.895 7.735 1.00 63.25 C HETATM 264 O DSG A 19 10.792 -12.069 6.827 1.00 15.11 O HETATM 265 CB DSG A 19 8.738 -11.653 8.695 1.00 24.40 C HETATM 266 CG DSG A 19 7.845 -11.426 9.899 1.00 53.42 C HETATM 267 OD1 DSG A 19 6.879 -12.158 10.117 1.00 64.12 O HETATM 268 ND2 DSG A 19 8.163 -10.406 10.688 1.00 64.04 N HETATM 0 HD22 DSG A 19 7.599 -10.204 11.513 1.00 64.04 H new HETATM 0 HD21 DSG A 19 8.972 -9.824 10.469 1.00 64.04 H new HETATM 0 HB3 DSG A 19 9.102 -10.693 8.330 1.00 24.40 H new HETATM 0 HB2 DSG A 19 8.153 -12.099 7.891 1.00 24.40 H new ATOM 274 N LEU A 20 11.212 -14.113 7.667 1.00 21.24 N ATOM 275 CA LEU A 20 11.960 -14.560 6.497 1.00 20.35 C ATOM 276 C LEU A 20 11.026 -14.817 5.319 1.00 31.13 C ATOM 277 O LEU A 20 11.462 -14.881 4.170 1.00 62.30 O ATOM 278 CB LEU A 20 12.747 -15.831 6.825 1.00 13.45 C ATOM 279 CG LEU A 20 14.170 -15.901 6.271 1.00 52.25 C ATOM 280 CD1 LEU A 20 14.159 -15.775 4.755 1.00 54.10 C ATOM 281 CD2 LEU A 20 15.038 -14.816 6.891 1.00 24.42 C ATOM 0 H LEU A 20 11.134 -14.809 8.409 1.00 21.24 H new ATOM 0 HA LEU A 20 12.657 -13.770 6.219 1.00 20.35 H new ATOM 0 HB2 LEU A 20 12.795 -15.935 7.909 1.00 13.45 H new ATOM 0 HB3 LEU A 20 12.189 -16.688 6.447 1.00 13.45 H new ATOM 0 HG LEU A 20 14.594 -16.871 6.532 1.00 52.25 H new ATOM 0 HD11 LEU A 20 15.180 -15.827 4.378 1.00 54.10 H new ATOM 0 HD12 LEU A 20 13.572 -16.588 4.327 1.00 54.10 H new ATOM 0 HD13 LEU A 20 13.716 -14.820 4.472 1.00 54.10 H new ATOM 0 HD21 LEU A 20 16.047 -14.881 6.485 1.00 24.42 H new ATOM 0 HD22 LEU A 20 14.617 -13.837 6.661 1.00 24.42 H new ATOM 0 HD23 LEU A 20 15.072 -14.951 7.972 1.00 24.42 H new ATOM 293 N VAL A 21 9.737 -14.961 5.613 1.00 64.12 N ATOM 294 CA VAL A 21 8.740 -15.207 4.578 1.00 64.22 C ATOM 295 C VAL A 21 8.682 -14.052 3.585 1.00 44.12 C ATOM 296 O VAL A 21 8.429 -14.251 2.396 1.00 31.52 O ATOM 297 CB VAL A 21 7.341 -15.418 5.185 1.00 31.34 C ATOM 298 CG1 VAL A 21 6.311 -15.646 4.089 1.00 44.10 C ATOM 299 CG2 VAL A 21 7.356 -16.583 6.164 1.00 14.43 C ATOM 0 H VAL A 21 9.359 -14.911 6.559 1.00 64.12 H new ATOM 0 HA VAL A 21 9.043 -16.115 4.057 1.00 64.22 H new ATOM 0 HB VAL A 21 7.061 -14.517 5.731 1.00 31.34 H new ATOM 0 HG11 VAL A 21 5.329 -15.793 4.538 1.00 44.10 H new ATOM 0 HG12 VAL A 21 6.283 -14.778 3.430 1.00 44.10 H new ATOM 0 HG13 VAL A 21 6.583 -16.530 3.513 1.00 44.10 H new ATOM 0 HG21 VAL A 21 6.359 -16.718 6.584 1.00 14.43 H new ATOM 0 HG22 VAL A 21 7.657 -17.492 5.643 1.00 14.43 H new ATOM 0 HG23 VAL A 21 8.063 -16.374 6.967 1.00 14.43 H new HETATM 309 N 2TL A 22 8.920 -12.841 4.080 1.00 54.15 N HETATM 310 CA 2TL A 22 8.896 -11.653 3.236 1.00 2.30 C HETATM 311 CB 2TL A 22 7.504 -11.432 2.615 1.00 10.11 C HETATM 312 OG1 2TL A 22 7.484 -10.148 1.982 1.00 45.31 O HETATM 313 CG2 2TL A 22 6.423 -11.463 3.685 1.00 1.21 C HETATM 314 C 2TL A 22 9.929 -11.751 2.119 1.00 54.02 C HETATM 315 O 2TL A 22 9.828 -11.060 1.106 1.00 43.24 O HETATM 0 HG23 2TL A 22 6.434 -12.431 4.185 1.00 1.21 H new HETATM 0 HG22 2TL A 22 6.611 -10.675 4.415 1.00 1.21 H new HETATM 0 HG21 2TL A 22 5.449 -11.305 3.223 1.00 1.21 H new HETATM 0 HG1 2TL A 22 8.237 -10.079 1.359 1.00 45.31 H new HETATM 0 HB 2TL A 22 7.310 -12.227 1.895 1.00 10.11 H new ATOM 322 N ALA A 23 10.921 -12.614 2.311 1.00 40.22 N ATOM 323 CA ALA A 23 11.971 -12.803 1.318 1.00 24.20 C ATOM 324 C ALA A 23 11.381 -13.065 -0.063 1.00 54.12 C ATOM 325 O ALA A 23 11.984 -12.726 -1.081 1.00 13.01 O ATOM 326 CB ALA A 23 12.886 -13.948 1.729 1.00 54.03 C ATOM 0 H ALA A 23 11.019 -13.193 3.145 1.00 40.22 H new ATOM 0 HA ALA A 23 12.556 -11.885 1.266 1.00 24.20 H new ATOM 0 HB1 ALA A 23 13.666 -14.078 0.978 1.00 54.03 H new ATOM 0 HB2 ALA A 23 13.344 -13.720 2.692 1.00 54.03 H new ATOM 0 HB3 ALA A 23 12.305 -14.866 1.812 1.00 54.03 H new ATOM 332 N ALA A 24 10.198 -13.670 -0.091 1.00 31.52 N ATOM 333 CA ALA A 24 9.525 -13.976 -1.347 1.00 64.33 C ATOM 334 C ALA A 24 9.347 -12.721 -2.194 1.00 43.14 C ATOM 335 O ALA A 24 9.385 -12.778 -3.424 1.00 55.10 O ATOM 336 CB ALA A 24 8.178 -14.630 -1.079 1.00 71.02 C ATOM 0 H ALA A 24 9.686 -13.958 0.743 1.00 31.52 H new ATOM 0 HA ALA A 24 10.150 -14.673 -1.905 1.00 64.33 H new ATOM 0 HB1 ALA A 24 7.687 -14.853 -2.026 1.00 71.02 H new ATOM 0 HB2 ALA A 24 8.327 -15.555 -0.521 1.00 71.02 H new ATOM 0 HB3 ALA A 24 7.554 -13.952 -0.497 1.00 71.02 H new HETATM 342 N 2TL A 25 9.153 -11.586 -1.529 1.00 73.32 N HETATM 343 CA 2TL A 25 8.969 -10.317 -2.221 1.00 1.31 C HETATM 344 CB 2TL A 25 7.785 -10.379 -3.204 1.00 13.42 C HETATM 345 OG1 2TL A 25 7.477 -9.048 -3.633 1.00 11.52 O HETATM 346 CG2 2TL A 25 6.554 -10.970 -2.532 1.00 44.41 C HETATM 347 C 2TL A 25 10.228 -9.919 -2.984 1.00 34.12 C HETATM 348 O 2TL A 25 10.154 -9.276 -4.030 1.00 10.54 O HETATM 0 HG23 2TL A 25 6.777 -11.980 -2.187 1.00 44.41 H new HETATM 0 HG22 2TL A 25 6.271 -10.350 -1.681 1.00 44.41 H new HETATM 0 HG21 2TL A 25 5.731 -11.004 -3.246 1.00 44.41 H new HETATM 0 HG1 2TL A 25 7.712 -8.413 -2.924 1.00 11.52 H new HETATM 0 HB 2TL A 25 8.061 -11.009 -4.049 1.00 13.42 H new ATOM 355 N GLY A 26 11.383 -10.307 -2.453 1.00 4.53 N ATOM 356 CA GLY A 26 12.642 -9.980 -3.097 1.00 62.40 C ATOM 357 C GLY A 26 12.692 -10.443 -4.540 1.00 12.42 C ATOM 358 O GLY A 26 13.404 -9.864 -5.360 1.00 13.32 O ATOM 0 H GLY A 26 11.470 -10.842 -1.589 1.00 4.53 H new ATOM 0 HA2 GLY A 26 12.797 -8.902 -3.059 1.00 62.40 H new ATOM 0 HA3 GLY A 26 13.460 -10.439 -2.543 1.00 62.40 H new ATOM 362 N ALA A 27 11.935 -11.490 -4.850 1.00 53.34 N ATOM 363 CA ALA A 27 11.895 -12.029 -6.204 1.00 21.10 C ATOM 364 C ALA A 27 11.474 -10.962 -7.208 1.00 55.22 C ATOM 365 O ALA A 27 11.803 -11.044 -8.391 1.00 64.12 O ATOM 366 CB ALA A 27 10.951 -13.221 -6.270 1.00 3.31 C ATOM 0 H ALA A 27 11.341 -11.982 -4.182 1.00 53.34 H new ATOM 0 HA ALA A 27 12.900 -12.360 -6.466 1.00 21.10 H new ATOM 0 HB1 ALA A 27 10.931 -13.613 -7.287 1.00 3.31 H new ATOM 0 HB2 ALA A 27 11.297 -13.998 -5.588 1.00 3.31 H new ATOM 0 HB3 ALA A 27 9.948 -12.907 -5.982 1.00 3.31 H new HETATM 372 N DSN A 28 10.742 -9.961 -6.729 1.00 1.22 N HETATM 373 CA DSN A 28 10.278 -8.875 -7.585 1.00 32.24 C HETATM 374 C DSN A 28 11.437 -8.269 -8.370 1.00 12.22 C HETATM 375 O DSN A 28 11.288 -7.900 -9.535 1.00 71.24 O HETATM 376 CB DSN A 28 9.203 -9.381 -8.549 1.00 22.53 C HETATM 377 OG DSN A 28 8.727 -8.335 -9.377 1.00 45.12 O HETATM 0 HG DSN A 28 9.485 -7.887 -9.806 1.00 45.12 H new HETATM 0 HB3 DSN A 28 9.612 -10.181 -9.167 1.00 22.53 H new HETATM 0 HB2 DSN A 28 8.374 -9.807 -7.983 1.00 22.53 H new HETATM 0 H2 DSN A 28 10.079 -10.466 -6.141 1.00 1.22 H new ATOM 382 N THR A 29 12.594 -8.168 -7.722 1.00 73.24 N ATOM 383 CA THR A 29 13.779 -7.606 -8.358 1.00 33.13 C ATOM 384 C THR A 29 14.476 -8.641 -9.233 1.00 43.23 C ATOM 385 O THR A 29 14.921 -8.334 -10.339 1.00 1.32 O ATOM 386 CB THR A 29 14.779 -7.077 -7.313 1.00 12.34 C ATOM 387 OG1 THR A 29 15.339 -8.168 -6.574 1.00 2.10 O ATOM 388 CG2 THR A 29 14.100 -6.106 -6.357 1.00 64.44 C ATOM 0 H THR A 29 12.735 -8.468 -6.757 1.00 73.24 H new ATOM 0 HA THR A 29 13.441 -6.777 -8.980 1.00 33.13 H new ATOM 0 HB THR A 29 15.574 -6.549 -7.839 1.00 12.34 H new ATOM 0 HG1 THR A 29 14.617 -8.696 -6.172 1.00 2.10 H new ATOM 0 HG21 THR A 29 14.826 -5.746 -5.628 1.00 64.44 H new ATOM 0 HG22 THR A 29 13.700 -5.262 -6.919 1.00 64.44 H new ATOM 0 HG23 THR A 29 13.287 -6.614 -5.839 1.00 64.44 H new ATOM 396 N ALA A 30 14.568 -9.868 -8.732 1.00 72.21 N ATOM 397 CA ALA A 30 15.209 -10.949 -9.470 1.00 70.15 C ATOM 398 C ALA A 30 14.237 -11.596 -10.451 1.00 32.30 C ATOM 399 O ALA A 30 14.018 -12.807 -10.415 1.00 31.12 O ATOM 400 CB ALA A 30 15.762 -11.990 -8.508 1.00 44.24 C ATOM 0 H ALA A 30 14.206 -10.138 -7.817 1.00 72.21 H new ATOM 0 HA ALA A 30 16.034 -10.525 -10.043 1.00 70.15 H new ATOM 0 HB1 ALA A 30 16.238 -12.791 -9.073 1.00 44.24 H new ATOM 0 HB2 ALA A 30 16.496 -11.524 -7.851 1.00 44.24 H new ATOM 0 HB3 ALA A 30 14.949 -12.401 -7.910 1.00 44.24 H new ATOM 406 N SER A 31 13.656 -10.782 -11.326 1.00 12.42 N ATOM 407 CA SER A 31 12.703 -11.275 -12.314 1.00 0.45 C ATOM 408 C SER A 31 12.685 -10.376 -13.546 1.00 54.04 C ATOM 409 O SER A 31 12.424 -9.178 -13.449 1.00 51.04 O ATOM 410 CB SER A 31 11.301 -11.354 -11.706 1.00 23.43 C ATOM 411 OG SER A 31 10.305 -11.286 -12.711 1.00 31.41 O ATOM 0 H SER A 31 13.828 -9.778 -11.371 1.00 12.42 H new ATOM 0 HA SER A 31 13.016 -12.274 -12.618 1.00 0.45 H new ATOM 0 HB2 SER A 31 11.195 -12.284 -11.147 1.00 23.43 H new ATOM 0 HB3 SER A 31 11.162 -10.538 -10.996 1.00 23.43 H new ATOM 0 HG SER A 31 9.418 -11.340 -12.297 1.00 31.41 H new TER 417 SER A 31