USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, 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 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.288 USER MOD Single : A 6 SER OG : rot 136:sc= 0.218 USER MOD Single : A 14 SER OG : rot 180:sc= 0.214 USER MOD Single : A 22 2TL OG1 : rot 46:sc= 0.795 USER MOD Single : A 25 2TL OG1 : rot 48:sc= 0.788 USER MOD Single : A 28 DSN OG : rot -26:sc= 0.389 USER MOD Single : A 29 THR OG1 : rot -78:sc= 1.28 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.914 0.146 -0.683 1.00 73.34 N ATOM 2 CA ASP A 1 3.134 0.268 -1.472 1.00 41.22 C ATOM 3 C ASP A 1 3.688 -1.107 -1.833 1.00 41.53 C ATOM 4 O ASP A 1 4.856 -1.402 -1.580 1.00 41.33 O ATOM 5 CB ASP A 1 4.186 1.070 -0.703 1.00 74.42 C ATOM 6 CG ASP A 1 5.279 1.607 -1.606 1.00 32.50 C ATOM 7 OD1 ASP A 1 5.121 1.524 -2.842 1.00 44.44 O ATOM 8 OD2 ASP A 1 6.291 2.110 -1.076 1.00 63.42 O ATOM 0 H1 ASP A 1 1.555 1.094 -0.449 1.00 73.34 H new ATOM 0 H2 ASP A 1 1.196 -0.370 -1.231 1.00 73.34 H new ATOM 0 H3 ASP A 1 2.119 -0.373 0.195 1.00 73.34 H new ATOM 0 HA ASP A 1 2.890 0.795 -2.395 1.00 41.22 H new ATOM 0 HB2 ASP A 1 3.702 1.901 -0.190 1.00 74.42 H new ATOM 0 HB3 ASP A 1 4.631 0.437 0.065 1.00 74.42 H new ATOM 13 N TRP A 2 2.842 -1.943 -2.424 1.00 43.42 N ATOM 14 CA TRP A 2 3.247 -3.287 -2.819 1.00 24.11 C ATOM 15 C TRP A 2 4.366 -3.237 -3.854 1.00 54.21 C ATOM 16 O TRP A 2 4.202 -2.667 -4.934 1.00 34.14 O ATOM 17 CB TRP A 2 2.051 -4.059 -3.379 1.00 43.50 C ATOM 18 CG TRP A 2 0.889 -4.120 -2.434 1.00 62.35 C ATOM 19 CD1 TRP A 2 -0.230 -3.338 -2.460 1.00 2.14 C ATOM 20 CD2 TRP A 2 0.733 -5.011 -1.325 1.00 25.33 C ATOM 21 NE1 TRP A 2 -1.072 -3.689 -1.432 1.00 41.20 N ATOM 22 CE2 TRP A 2 -0.504 -4.713 -0.722 1.00 34.41 C ATOM 23 CE3 TRP A 2 1.518 -6.033 -0.783 1.00 32.02 C ATOM 24 CZ2 TRP A 2 -0.972 -5.400 0.395 1.00 34.31 C ATOM 25 CZ3 TRP A 2 1.052 -6.714 0.326 1.00 10.50 C ATOM 26 CH2 TRP A 2 -0.184 -6.396 0.905 1.00 41.31 C ATOM 0 H TRP A 2 1.872 -1.714 -2.640 1.00 43.42 H new ATOM 0 HA TRP A 2 3.620 -3.802 -1.933 1.00 24.11 H new ATOM 0 HB2 TRP A 2 1.729 -3.592 -4.310 1.00 43.50 H new ATOM 0 HB3 TRP A 2 2.365 -5.074 -3.624 1.00 43.50 H new ATOM 0 HD1 TRP A 2 -0.425 -2.559 -3.182 1.00 2.14 H new ATOM 0 HE1 TRP A 2 -1.974 -3.257 -1.231 1.00 41.20 H new ATOM 0 HE3 TRP A 2 2.471 -6.286 -1.223 1.00 32.02 H new ATOM 0 HZ2 TRP A 2 -1.924 -5.155 0.843 1.00 34.31 H new ATOM 0 HZ3 TRP A 2 1.651 -7.505 0.754 1.00 10.50 H new ATOM 0 HH2 TRP A 2 -0.521 -6.947 1.770 1.00 41.31 H new ATOM 37 N THR A 3 5.504 -3.837 -3.519 1.00 51.43 N ATOM 38 CA THR A 3 6.650 -3.859 -4.420 1.00 34.02 C ATOM 39 C THR A 3 7.753 -4.764 -3.883 1.00 50.33 C ATOM 40 O THR A 3 7.772 -5.101 -2.699 1.00 64.22 O ATOM 41 CB THR A 3 7.221 -2.445 -4.637 1.00 60.23 C ATOM 42 OG1 THR A 3 6.671 -1.541 -3.673 1.00 1.12 O ATOM 43 CG2 THR A 3 6.912 -1.947 -6.041 1.00 43.20 C ATOM 0 H THR A 3 5.657 -4.314 -2.630 1.00 51.43 H new ATOM 0 HA THR A 3 6.296 -4.249 -5.374 1.00 34.02 H new ATOM 0 HB THR A 3 8.303 -2.491 -4.514 1.00 60.23 H new ATOM 0 HG1 THR A 3 7.040 -0.645 -3.817 1.00 1.12 H new ATOM 0 HG21 THR A 3 7.325 -0.947 -6.171 1.00 43.20 H new ATOM 0 HG22 THR A 3 7.357 -2.621 -6.772 1.00 43.20 H new ATOM 0 HG23 THR A 3 5.832 -1.916 -6.186 1.00 43.20 H new ATOM 51 N CYS A 4 8.671 -5.153 -4.761 1.00 63.30 N ATOM 52 CA CYS A 4 9.779 -6.019 -4.376 1.00 22.20 C ATOM 53 C CYS A 4 10.703 -5.314 -3.387 1.00 13.30 C ATOM 54 O CYS A 4 11.438 -5.959 -2.640 1.00 61.11 O ATOM 55 CB CYS A 4 10.571 -6.449 -5.612 1.00 62.53 C ATOM 56 SG CYS A 4 9.686 -7.620 -6.692 1.00 42.31 S ATOM 0 H CYS A 4 8.670 -4.882 -5.744 1.00 63.30 H new ATOM 0 HA CYS A 4 9.364 -6.903 -3.892 1.00 22.20 H new ATOM 0 HB2 CYS A 4 10.830 -5.562 -6.191 1.00 62.53 H new ATOM 0 HB3 CYS A 4 11.507 -6.905 -5.290 1.00 62.53 H new ATOM 61 N TRP A 5 10.658 -3.986 -3.388 1.00 61.44 N ATOM 62 CA TRP A 5 11.490 -3.193 -2.491 1.00 44.02 C ATOM 63 C TRP A 5 11.017 -3.327 -1.048 1.00 71.32 C ATOM 64 O TRP A 5 11.824 -3.335 -0.119 1.00 32.24 O ATOM 65 CB TRP A 5 11.472 -1.723 -2.912 1.00 41.42 C ATOM 66 CG TRP A 5 12.469 -1.399 -3.983 1.00 43.13 C ATOM 67 CD1 TRP A 5 13.803 -1.158 -3.816 1.00 0.05 C ATOM 68 CD2 TRP A 5 12.211 -1.279 -5.386 1.00 62.14 C ATOM 69 NE1 TRP A 5 14.390 -0.895 -5.030 1.00 73.50 N ATOM 70 CE2 TRP A 5 13.435 -0.965 -6.010 1.00 12.54 C ATOM 71 CE3 TRP A 5 11.066 -1.409 -6.177 1.00 45.23 C ATOM 72 CZ2 TRP A 5 13.543 -0.777 -7.385 1.00 73.31 C ATOM 73 CZ3 TRP A 5 11.175 -1.222 -7.542 1.00 62.42 C ATOM 74 CH2 TRP A 5 12.406 -0.910 -8.135 1.00 71.31 C ATOM 0 H TRP A 5 10.054 -3.437 -4.000 1.00 61.44 H new ATOM 0 HA TRP A 5 12.511 -3.570 -2.555 1.00 44.02 H new ATOM 0 HB2 TRP A 5 10.473 -1.466 -3.266 1.00 41.42 H new ATOM 0 HB3 TRP A 5 11.671 -1.100 -2.040 1.00 41.42 H new ATOM 0 HD1 TRP A 5 14.321 -1.172 -2.868 1.00 0.05 H new ATOM 0 HE1 TRP A 5 15.377 -0.682 -5.178 1.00 73.50 H new ATOM 0 HE3 TRP A 5 10.113 -1.651 -5.730 1.00 45.23 H new ATOM 0 HZ2 TRP A 5 14.490 -0.535 -7.844 1.00 73.31 H new ATOM 0 HZ3 TRP A 5 10.296 -1.318 -8.163 1.00 62.42 H new ATOM 0 HH2 TRP A 5 12.458 -0.772 -9.205 1.00 71.31 H new ATOM 85 N SER A 6 9.704 -3.433 -0.868 1.00 23.11 N ATOM 86 CA SER A 6 9.124 -3.564 0.463 1.00 14.43 C ATOM 87 C SER A 6 9.573 -4.862 1.127 1.00 12.21 C ATOM 88 O SER A 6 9.590 -4.972 2.353 1.00 20.44 O ATOM 89 CB SER A 6 7.596 -3.520 0.383 1.00 24.51 C ATOM 90 OG SER A 6 7.122 -2.185 0.399 1.00 64.15 O ATOM 0 H SER A 6 9.023 -3.431 -1.627 1.00 23.11 H new ATOM 0 HA SER A 6 9.474 -2.728 1.068 1.00 14.43 H new ATOM 0 HB2 SER A 6 7.262 -4.017 -0.528 1.00 24.51 H new ATOM 0 HB3 SER A 6 7.169 -4.071 1.221 1.00 24.51 H new ATOM 0 HG SER A 6 6.427 -2.077 -0.283 1.00 64.15 H new ATOM 96 N CYS A 7 9.936 -5.843 0.308 1.00 41.13 N ATOM 97 CA CYS A 7 10.385 -7.135 0.813 1.00 43.44 C ATOM 98 C CYS A 7 11.744 -7.009 1.496 1.00 42.05 C ATOM 99 O CYS A 7 12.202 -7.934 2.168 1.00 73.33 O ATOM 100 CB CYS A 7 10.467 -8.151 -0.328 1.00 5.00 C ATOM 101 SG CYS A 7 8.865 -8.886 -0.786 1.00 32.23 S ATOM 0 H CYS A 7 9.928 -5.768 -0.709 1.00 41.13 H new ATOM 0 HA CYS A 7 9.659 -7.483 1.548 1.00 43.44 H new ATOM 0 HB2 CYS A 7 10.895 -7.664 -1.204 1.00 5.00 H new ATOM 0 HB3 CYS A 7 11.152 -8.949 -0.041 1.00 5.00 H new ATOM 106 N LEU A 8 12.385 -5.859 1.319 1.00 54.42 N ATOM 107 CA LEU A 8 13.691 -5.610 1.918 1.00 64.51 C ATOM 108 C LEU A 8 13.617 -5.690 3.439 1.00 31.24 C ATOM 109 O LEU A 8 14.497 -6.259 4.086 1.00 72.14 O ATOM 110 CB LEU A 8 14.217 -4.238 1.493 1.00 70.32 C ATOM 111 CG LEU A 8 15.381 -3.682 2.314 1.00 53.53 C ATOM 112 CD1 LEU A 8 16.359 -2.939 1.417 1.00 24.22 C ATOM 113 CD2 LEU A 8 14.866 -2.768 3.417 1.00 43.35 C ATOM 0 H LEU A 8 12.021 -5.084 0.765 1.00 54.42 H new ATOM 0 HA LEU A 8 14.377 -6.380 1.565 1.00 64.51 H new ATOM 0 HB2 LEU A 8 14.530 -4.298 0.451 1.00 70.32 H new ATOM 0 HB3 LEU A 8 13.393 -3.525 1.538 1.00 70.32 H new ATOM 0 HG LEU A 8 15.907 -4.517 2.777 1.00 53.53 H new ATOM 0 HD11 LEU A 8 17.181 -2.550 2.018 1.00 24.22 H new ATOM 0 HD12 LEU A 8 16.752 -3.621 0.663 1.00 24.22 H new ATOM 0 HD13 LEU A 8 15.846 -2.112 0.926 1.00 24.22 H new ATOM 0 HD21 LEU A 8 15.708 -2.381 3.992 1.00 43.35 H new ATOM 0 HD22 LEU A 8 14.316 -1.937 2.974 1.00 43.35 H new ATOM 0 HD23 LEU A 8 14.205 -3.330 4.076 1.00 43.35 H new ATOM 125 N VAL A 9 12.559 -5.118 4.006 1.00 43.32 N ATOM 126 CA VAL A 9 12.368 -5.127 5.451 1.00 14.41 C ATOM 127 C VAL A 9 12.153 -6.545 5.968 1.00 13.42 C ATOM 128 O VAL A 9 12.347 -6.822 7.152 1.00 4.31 O ATOM 129 CB VAL A 9 11.167 -4.254 5.863 1.00 22.15 C ATOM 130 CG1 VAL A 9 9.879 -4.802 5.268 1.00 42.42 C ATOM 131 CG2 VAL A 9 11.068 -4.167 7.379 1.00 44.50 C ATOM 0 H VAL A 9 11.821 -4.643 3.486 1.00 43.32 H new ATOM 0 HA VAL A 9 13.276 -4.716 5.893 1.00 14.41 H new ATOM 0 HB VAL A 9 11.320 -3.248 5.472 1.00 22.15 H new ATOM 0 HG11 VAL A 9 9.042 -4.172 5.570 1.00 42.42 H new ATOM 0 HG12 VAL A 9 9.954 -4.808 4.181 1.00 42.42 H new ATOM 0 HG13 VAL A 9 9.716 -5.818 5.626 1.00 42.42 H new ATOM 0 HG21 VAL A 9 10.215 -3.547 7.653 1.00 44.50 H new ATOM 0 HG22 VAL A 9 10.938 -5.167 7.793 1.00 44.50 H new ATOM 0 HG23 VAL A 9 11.981 -3.725 7.778 1.00 44.50 H new ATOM 141 N CYS A 10 11.750 -7.440 5.073 1.00 64.31 N ATOM 142 CA CYS A 10 11.508 -8.831 5.437 1.00 5.02 C ATOM 143 C CYS A 10 12.811 -9.528 5.819 1.00 43.22 C ATOM 144 O CYS A 10 12.810 -10.493 6.582 1.00 64.31 O ATOM 145 CB CYS A 10 10.840 -9.575 4.279 1.00 12.53 C ATOM 146 SG CYS A 10 9.308 -10.446 4.741 1.00 42.01 S ATOM 0 H CYS A 10 11.584 -7.227 4.089 1.00 64.31 H new ATOM 0 HA CYS A 10 10.843 -8.844 6.300 1.00 5.02 H new ATOM 0 HB2 CYS A 10 10.615 -8.863 3.485 1.00 12.53 H new ATOM 0 HB3 CYS A 10 11.546 -10.297 3.869 1.00 12.53 H new ATOM 151 N ALA A 11 13.921 -9.031 5.282 1.00 11.43 N ATOM 152 CA ALA A 11 15.231 -9.603 5.568 1.00 74.20 C ATOM 153 C ALA A 11 15.653 -9.318 7.005 1.00 32.02 C ATOM 154 O ALA A 11 16.654 -9.849 7.485 1.00 42.42 O ATOM 155 CB ALA A 11 16.267 -9.062 4.594 1.00 31.21 C ATOM 0 H ALA A 11 13.939 -8.233 4.646 1.00 11.43 H new ATOM 0 HA ALA A 11 15.163 -10.684 5.445 1.00 74.20 H new ATOM 0 HB1 ALA A 11 17.240 -9.498 4.819 1.00 31.21 H new ATOM 0 HB2 ALA A 11 15.980 -9.323 3.575 1.00 31.21 H new ATOM 0 HB3 ALA A 11 16.324 -7.978 4.689 1.00 31.21 H new ATOM 161 N ALA A 12 14.883 -8.476 7.687 1.00 20.32 N ATOM 162 CA ALA A 12 15.177 -8.122 9.070 1.00 10.22 C ATOM 163 C ALA A 12 14.920 -9.299 10.005 1.00 2.11 C ATOM 164 O ALA A 12 15.272 -9.257 11.184 1.00 2.43 O ATOM 165 CB ALA A 12 14.348 -6.918 9.494 1.00 24.11 C ATOM 0 H ALA A 12 14.051 -8.027 7.304 1.00 20.32 H new ATOM 0 HA ALA A 12 16.234 -7.864 9.136 1.00 10.22 H new ATOM 0 HB1 ALA A 12 14.578 -6.664 10.529 1.00 24.11 H new ATOM 0 HB2 ALA A 12 14.584 -6.070 8.852 1.00 24.11 H new ATOM 0 HB3 ALA A 12 13.288 -7.157 9.405 1.00 24.11 H new ATOM 171 N CYS A 13 14.304 -10.349 9.472 1.00 42.52 N ATOM 172 CA CYS A 13 13.999 -11.537 10.258 1.00 32.52 C ATOM 173 C CYS A 13 15.258 -12.363 10.507 1.00 33.04 C ATOM 174 O CYS A 13 15.990 -12.695 9.575 1.00 35.00 O ATOM 175 CB CYS A 13 12.949 -12.391 9.544 1.00 70.10 C ATOM 176 SG CYS A 13 11.231 -11.986 9.993 1.00 74.02 S ATOM 0 H CYS A 13 14.006 -10.400 8.498 1.00 42.52 H new ATOM 0 HA CYS A 13 13.602 -11.213 11.220 1.00 32.52 H new ATOM 0 HB2 CYS A 13 13.070 -12.271 8.467 1.00 70.10 H new ATOM 0 HB3 CYS A 13 13.135 -13.441 9.771 1.00 70.10 H new ATOM 181 N SER A 14 15.503 -12.691 11.772 1.00 11.00 N ATOM 182 CA SER A 14 16.675 -13.475 12.145 1.00 13.51 C ATOM 183 C SER A 14 16.263 -14.786 12.807 1.00 1.13 C ATOM 184 O SER A 14 16.352 -15.855 12.203 1.00 1.20 O ATOM 185 CB SER A 14 17.571 -12.672 13.090 1.00 22.22 C ATOM 186 OG SER A 14 16.818 -12.102 14.147 1.00 72.44 O ATOM 0 H SER A 14 14.906 -12.426 12.555 1.00 11.00 H new ATOM 0 HA SER A 14 17.232 -13.706 11.237 1.00 13.51 H new ATOM 0 HB2 SER A 14 18.346 -13.320 13.500 1.00 22.22 H new ATOM 0 HB3 SER A 14 18.077 -11.883 12.533 1.00 22.22 H new ATOM 0 HG SER A 14 17.414 -11.596 14.737 1.00 72.44 H new ATOM 192 N VAL A 15 15.812 -14.696 14.054 1.00 13.34 N ATOM 193 CA VAL A 15 15.385 -15.874 14.800 1.00 12.40 C ATOM 194 C VAL A 15 13.953 -16.259 14.446 1.00 13.45 C ATOM 195 O VAL A 15 13.525 -17.386 14.690 1.00 31.24 O ATOM 196 CB VAL A 15 15.482 -15.642 16.320 1.00 42.34 C ATOM 197 CG1 VAL A 15 15.218 -16.935 17.075 1.00 32.03 C ATOM 198 CG2 VAL A 15 16.844 -15.070 16.685 1.00 72.03 C ATOM 0 H VAL A 15 15.733 -13.819 14.569 1.00 13.34 H new ATOM 0 HA VAL A 15 16.056 -16.686 14.521 1.00 12.40 H new ATOM 0 HB VAL A 15 14.720 -14.918 16.610 1.00 42.34 H new ATOM 0 HG11 VAL A 15 15.291 -16.752 18.147 1.00 32.03 H new ATOM 0 HG12 VAL A 15 14.219 -17.298 16.836 1.00 32.03 H new ATOM 0 HG13 VAL A 15 15.955 -17.683 16.784 1.00 32.03 H new ATOM 0 HG21 VAL A 15 16.896 -14.912 17.762 1.00 72.03 H new ATOM 0 HG22 VAL A 15 17.625 -15.768 16.383 1.00 72.03 H new ATOM 0 HG23 VAL A 15 16.989 -14.119 16.172 1.00 72.03 H new ATOM 208 N GLU A 16 13.217 -15.314 13.870 1.00 52.53 N ATOM 209 CA GLU A 16 11.832 -15.555 13.483 1.00 53.42 C ATOM 210 C GLU A 16 11.738 -15.941 12.009 1.00 13.34 C ATOM 211 O GLU A 16 11.724 -15.079 11.130 1.00 43.25 O ATOM 212 CB GLU A 16 10.980 -14.312 13.751 1.00 43.11 C ATOM 213 CG GLU A 16 9.523 -14.624 14.045 1.00 74.54 C ATOM 214 CD GLU A 16 8.652 -13.383 14.062 1.00 73.33 C ATOM 215 OE1 GLU A 16 9.093 -12.357 14.621 1.00 71.40 O ATOM 216 OE2 GLU A 16 7.530 -13.438 13.516 1.00 13.54 O ATOM 0 H GLU A 16 13.556 -14.375 13.661 1.00 52.53 H new ATOM 0 HA GLU A 16 11.453 -16.383 14.083 1.00 53.42 H new ATOM 0 HB2 GLU A 16 11.403 -13.767 14.595 1.00 43.11 H new ATOM 0 HB3 GLU A 16 11.034 -13.652 12.885 1.00 43.11 H new ATOM 0 HG2 GLU A 16 9.145 -15.318 13.294 1.00 74.54 H new ATOM 0 HG3 GLU A 16 9.451 -15.127 15.009 1.00 74.54 H new ATOM 223 N LEU A 17 11.673 -17.242 11.748 1.00 5.40 N ATOM 224 CA LEU A 17 11.581 -17.744 10.381 1.00 3.34 C ATOM 225 C LEU A 17 10.389 -17.129 9.655 1.00 61.41 C ATOM 226 O LEU A 17 10.383 -17.025 8.428 1.00 73.15 O ATOM 227 CB LEU A 17 11.461 -19.269 10.384 1.00 13.44 C ATOM 228 CG LEU A 17 12.758 -20.045 10.154 1.00 53.12 C ATOM 229 CD1 LEU A 17 13.373 -19.670 8.815 1.00 45.32 C ATOM 230 CD2 LEU A 17 13.742 -19.788 11.286 1.00 75.10 C ATOM 0 H LEU A 17 11.682 -17.968 12.464 1.00 5.40 H new ATOM 0 HA LEU A 17 12.491 -17.459 9.853 1.00 3.34 H new ATOM 0 HB2 LEU A 17 11.041 -19.578 11.341 1.00 13.44 H new ATOM 0 HB3 LEU A 17 10.746 -19.559 9.614 1.00 13.44 H new ATOM 0 HG LEU A 17 12.524 -21.110 10.138 1.00 53.12 H new ATOM 0 HD11 LEU A 17 14.295 -20.232 8.668 1.00 45.32 H new ATOM 0 HD12 LEU A 17 12.673 -19.906 8.014 1.00 45.32 H new ATOM 0 HD13 LEU A 17 13.593 -18.602 8.802 1.00 45.32 H new ATOM 0 HD21 LEU A 17 14.659 -20.349 11.105 1.00 75.10 H new ATOM 0 HD22 LEU A 17 13.971 -18.723 11.334 1.00 75.10 H new ATOM 0 HD23 LEU A 17 13.302 -20.108 12.230 1.00 75.10 H new ATOM 242 N LEU A 18 9.382 -16.722 10.420 1.00 24.21 N ATOM 243 CA LEU A 18 8.185 -16.115 9.850 1.00 73.23 C ATOM 244 C LEU A 18 8.541 -14.893 9.010 1.00 71.05 C ATOM 245 O LEU A 18 8.134 -14.782 7.854 1.00 72.00 O ATOM 246 CB LEU A 18 7.212 -15.718 10.961 1.00 35.31 C ATOM 247 CG LEU A 18 6.222 -16.797 11.404 1.00 42.12 C ATOM 248 CD1 LEU A 18 5.201 -17.066 10.310 1.00 53.24 C ATOM 249 CD2 LEU A 18 6.958 -18.076 11.775 1.00 63.03 C ATOM 0 H LEU A 18 9.371 -16.802 11.437 1.00 24.21 H new ATOM 0 HA LEU A 18 7.708 -16.851 9.203 1.00 73.23 H new ATOM 0 HB2 LEU A 18 7.792 -15.406 11.830 1.00 35.31 H new ATOM 0 HB3 LEU A 18 6.646 -14.849 10.627 1.00 35.31 H new ATOM 0 HG LEU A 18 5.693 -16.437 12.286 1.00 42.12 H new ATOM 0 HD11 LEU A 18 4.505 -17.836 10.643 1.00 53.24 H new ATOM 0 HD12 LEU A 18 4.651 -16.150 10.092 1.00 53.24 H new ATOM 0 HD13 LEU A 18 5.713 -17.405 9.410 1.00 53.24 H new ATOM 0 HD21 LEU A 18 6.238 -18.832 12.088 1.00 63.03 H new ATOM 0 HD22 LEU A 18 7.514 -18.440 10.911 1.00 63.03 H new ATOM 0 HD23 LEU A 18 7.650 -17.874 12.593 1.00 63.03 H new HETATM 261 N DSG A 19 9.305 -13.979 9.598 1.00 4.03 N HETATM 262 CA DSG A 19 9.719 -12.766 8.903 1.00 41.41 C HETATM 263 C DSG A 19 10.595 -13.100 7.699 1.00 30.24 C HETATM 264 O DSG A 19 10.722 -12.303 6.769 1.00 2.22 O HETATM 265 CB DSG A 19 8.494 -11.969 8.450 1.00 35.32 C HETATM 266 CG DSG A 19 8.718 -10.471 8.523 1.00 21.33 C HETATM 267 OD1 DSG A 19 9.643 -9.940 7.908 1.00 74.33 O HETATM 268 ND2 DSG A 19 7.870 -9.782 9.278 1.00 25.34 N HETATM 0 HD22 DSG A 19 7.971 -8.771 9.366 1.00 25.34 H new HETATM 0 HD21 DSG A 19 7.118 -10.264 9.770 1.00 25.34 H new HETATM 0 HB3 DSG A 19 8.242 -12.246 7.426 1.00 35.32 H new HETATM 0 HB2 DSG A 19 7.640 -12.236 9.072 1.00 35.32 H new ATOM 274 N LEU A 20 11.197 -14.284 7.724 1.00 5.11 N ATOM 275 CA LEU A 20 12.063 -14.725 6.635 1.00 14.04 C ATOM 276 C LEU A 20 11.255 -14.977 5.366 1.00 1.21 C ATOM 277 O LEU A 20 11.772 -14.859 4.255 1.00 22.11 O ATOM 278 CB LEU A 20 12.813 -15.996 7.037 1.00 73.21 C ATOM 279 CG LEU A 20 14.339 -15.912 7.009 1.00 3.35 C ATOM 280 CD1 LEU A 20 14.828 -15.523 5.623 1.00 74.54 C ATOM 281 CD2 LEU A 20 14.837 -14.919 8.050 1.00 42.24 C ATOM 0 H LEU A 20 11.102 -14.956 8.486 1.00 5.11 H new ATOM 0 HA LEU A 20 12.785 -13.933 6.433 1.00 14.04 H new ATOM 0 HB2 LEU A 20 12.503 -16.274 8.044 1.00 73.21 H new ATOM 0 HB3 LEU A 20 12.501 -16.803 6.374 1.00 73.21 H new ATOM 0 HG LEU A 20 14.742 -16.896 7.251 1.00 3.35 H new ATOM 0 HD11 LEU A 20 15.917 -15.468 5.623 1.00 74.54 H new ATOM 0 HD12 LEU A 20 14.502 -16.270 4.899 1.00 74.54 H new ATOM 0 HD13 LEU A 20 14.416 -14.551 5.351 1.00 74.54 H new ATOM 0 HD21 LEU A 20 15.925 -14.872 8.016 1.00 42.24 H new ATOM 0 HD22 LEU A 20 14.424 -13.933 7.839 1.00 42.24 H new ATOM 0 HD23 LEU A 20 14.518 -15.241 9.041 1.00 42.24 H new ATOM 293 N VAL A 21 9.983 -15.322 5.539 1.00 61.02 N ATOM 294 CA VAL A 21 9.103 -15.587 4.407 1.00 35.13 C ATOM 295 C VAL A 21 8.943 -14.348 3.533 1.00 32.33 C ATOM 296 O VAL A 21 8.725 -14.450 2.325 1.00 22.14 O ATOM 297 CB VAL A 21 7.712 -16.054 4.876 1.00 74.10 C ATOM 298 CG1 VAL A 21 6.805 -16.312 3.682 1.00 15.25 C ATOM 299 CG2 VAL A 21 7.832 -17.298 5.743 1.00 30.20 C ATOM 0 H VAL A 21 9.539 -15.424 6.452 1.00 61.02 H new ATOM 0 HA VAL A 21 9.568 -16.382 3.823 1.00 35.13 H new ATOM 0 HB VAL A 21 7.265 -15.262 5.477 1.00 74.10 H new ATOM 0 HG11 VAL A 21 5.827 -16.641 4.033 1.00 15.25 H new ATOM 0 HG12 VAL A 21 6.694 -15.394 3.105 1.00 15.25 H new ATOM 0 HG13 VAL A 21 7.244 -17.086 3.052 1.00 15.25 H new ATOM 0 HG21 VAL A 21 6.840 -17.614 6.065 1.00 30.20 H new ATOM 0 HG22 VAL A 21 8.299 -18.098 5.169 1.00 30.20 H new ATOM 0 HG23 VAL A 21 8.444 -17.075 6.617 1.00 30.20 H new HETATM 309 N 2TL A 22 9.053 -13.176 4.151 1.00 33.33 N HETATM 310 CA 2TL A 22 8.922 -11.917 3.430 1.00 2.41 C HETATM 311 CB 2TL A 22 7.522 -11.769 2.805 1.00 30.43 C HETATM 312 OG1 2TL A 22 7.378 -10.431 2.316 1.00 22.23 O HETATM 313 CG2 2TL A 22 6.438 -12.028 3.840 1.00 14.14 C HETATM 314 C 2TL A 22 9.972 -11.802 2.330 1.00 14.54 C HETATM 315 O 2TL A 22 9.774 -11.095 1.342 1.00 32.32 O HETATM 0 HG23 2TL A 22 6.543 -13.040 4.231 1.00 14.14 H new HETATM 0 HG22 2TL A 22 6.536 -11.312 4.656 1.00 14.14 H new HETATM 0 HG21 2TL A 22 5.458 -11.918 3.376 1.00 14.14 H new HETATM 0 HG1 2TL A 22 8.179 -10.179 1.811 1.00 22.23 H new HETATM 0 HB 2TL A 22 7.418 -12.494 1.997 1.00 30.43 H new ATOM 322 N ALA A 23 11.088 -12.499 2.509 1.00 23.51 N ATOM 323 CA ALA A 23 12.169 -12.476 1.531 1.00 75.23 C ATOM 324 C ALA A 23 11.651 -12.802 0.134 1.00 40.33 C ATOM 325 O ALA A 23 12.211 -12.353 -0.866 1.00 11.20 O ATOM 326 CB ALA A 23 13.264 -13.453 1.931 1.00 61.32 C ATOM 0 H ALA A 23 11.268 -13.087 3.323 1.00 23.51 H new ATOM 0 HA ALA A 23 12.586 -11.469 1.510 1.00 75.23 H new ATOM 0 HB1 ALA A 23 14.064 -13.425 1.192 1.00 61.32 H new ATOM 0 HB2 ALA A 23 13.662 -13.174 2.907 1.00 61.32 H new ATOM 0 HB3 ALA A 23 12.852 -14.461 1.982 1.00 61.32 H new ATOM 332 N ALA A 24 10.580 -13.586 0.072 1.00 14.44 N ATOM 333 CA ALA A 24 9.986 -13.970 -1.202 1.00 41.13 C ATOM 334 C ALA A 24 9.676 -12.744 -2.055 1.00 64.53 C ATOM 335 O ALA A 24 9.688 -12.811 -3.285 1.00 24.30 O ATOM 336 CB ALA A 24 8.724 -14.788 -0.972 1.00 11.54 C ATOM 0 H ALA A 24 10.106 -13.968 0.890 1.00 14.44 H new ATOM 0 HA ALA A 24 10.709 -14.582 -1.741 1.00 41.13 H new ATOM 0 HB1 ALA A 24 8.291 -15.068 -1.933 1.00 11.54 H new ATOM 0 HB2 ALA A 24 8.971 -15.688 -0.410 1.00 11.54 H new ATOM 0 HB3 ALA A 24 8.004 -14.195 -0.409 1.00 11.54 H new HETATM 342 N 2TL A 25 9.398 -11.624 -1.395 1.00 62.42 N HETATM 343 CA 2TL A 25 9.086 -10.384 -2.093 1.00 14.31 C HETATM 344 CB 2TL A 25 7.889 -10.561 -3.046 1.00 72.42 C HETATM 345 OG1 2TL A 25 7.504 -9.274 -3.541 1.00 73.01 O HETATM 346 CG2 2TL A 25 6.703 -11.177 -2.318 1.00 5.32 C HETATM 347 C 2TL A 25 10.285 -9.883 -2.889 1.00 62.54 C HETATM 348 O 2TL A 25 10.130 -9.262 -3.940 1.00 11.13 O HETATM 0 HG23 2TL A 25 6.985 -12.154 -1.924 1.00 5.32 H new HETATM 0 HG22 2TL A 25 6.403 -10.527 -1.496 1.00 5.32 H new HETATM 0 HG21 2TL A 25 5.870 -11.292 -3.012 1.00 5.32 H new HETATM 0 HG1 2TL A 25 8.299 -8.791 -3.849 1.00 73.01 H new HETATM 0 HB 2TL A 25 8.183 -11.222 -3.861 1.00 72.42 H new ATOM 355 N GLY A 26 11.483 -10.158 -2.382 1.00 62.40 N ATOM 356 CA GLY A 26 12.692 -9.728 -3.059 1.00 42.23 C ATOM 357 C GLY A 26 12.820 -10.318 -4.450 1.00 34.34 C ATOM 358 O GLY A 26 13.543 -9.789 -5.292 1.00 42.53 O ATOM 0 H GLY A 26 11.638 -10.671 -1.514 1.00 62.40 H new ATOM 0 HA2 GLY A 26 12.699 -8.640 -3.127 1.00 42.23 H new ATOM 0 HA3 GLY A 26 13.559 -10.016 -2.465 1.00 42.23 H new ATOM 362 N ALA A 27 12.116 -11.420 -4.690 1.00 11.14 N ATOM 363 CA ALA A 27 12.153 -12.083 -5.987 1.00 43.43 C ATOM 364 C ALA A 27 11.740 -11.129 -7.103 1.00 13.20 C ATOM 365 O ALA A 27 12.117 -11.312 -8.260 1.00 52.44 O ATOM 366 CB ALA A 27 11.254 -13.310 -5.979 1.00 42.02 C ATOM 0 H ALA A 27 11.513 -11.872 -4.002 1.00 11.14 H new ATOM 0 HA ALA A 27 13.179 -12.400 -6.176 1.00 43.43 H new ATOM 0 HB1 ALA A 27 11.292 -13.795 -6.954 1.00 42.02 H new ATOM 0 HB2 ALA A 27 11.596 -14.007 -5.214 1.00 42.02 H new ATOM 0 HB3 ALA A 27 10.229 -13.009 -5.763 1.00 42.02 H new HETATM 372 N DSN A 28 10.962 -10.111 -6.747 1.00 72.44 N HETATM 373 CA DSN A 28 10.499 -9.127 -7.719 1.00 4.14 C HETATM 374 C DSN A 28 11.677 -8.501 -8.461 1.00 35.25 C HETATM 375 O DSN A 28 11.559 -8.115 -9.624 1.00 72.10 O HETATM 376 CB DSN A 28 9.540 -9.776 -8.717 1.00 74.54 C HETATM 377 OG DSN A 28 8.836 -8.796 -9.460 1.00 42.03 O HETATM 0 HG DSN A 28 8.774 -7.970 -8.936 1.00 42.03 H new HETATM 0 HB3 DSN A 28 10.098 -10.420 -9.396 1.00 74.54 H new HETATM 0 HB2 DSN A 28 8.832 -10.411 -8.185 1.00 74.54 H new ATOM 382 N THR A 29 12.814 -8.404 -7.778 1.00 54.24 N ATOM 383 CA THR A 29 14.013 -7.825 -8.370 1.00 52.44 C ATOM 384 C THR A 29 14.724 -8.831 -9.268 1.00 52.32 C ATOM 385 O THR A 29 15.422 -8.453 -10.209 1.00 13.14 O ATOM 386 CB THR A 29 14.994 -7.336 -7.288 1.00 70.31 C ATOM 387 OG1 THR A 29 15.514 -8.453 -6.559 1.00 21.35 O ATOM 388 CG2 THR A 29 14.308 -6.374 -6.331 1.00 2.45 C ATOM 0 H THR A 29 12.929 -8.719 -6.815 1.00 54.24 H new ATOM 0 HA THR A 29 13.690 -6.973 -8.968 1.00 52.44 H new ATOM 0 HB THR A 29 15.812 -6.811 -7.780 1.00 70.31 H new ATOM 0 HG1 THR A 29 14.844 -8.763 -5.914 1.00 21.35 H new ATOM 0 HG21 THR A 29 15.020 -6.042 -5.576 1.00 2.45 H new ATOM 0 HG22 THR A 29 13.938 -5.511 -6.885 1.00 2.45 H new ATOM 0 HG23 THR A 29 13.473 -6.878 -5.845 1.00 2.45 H new ATOM 396 N ALA A 30 14.541 -10.113 -8.972 1.00 62.42 N ATOM 397 CA ALA A 30 15.163 -11.174 -9.755 1.00 24.02 C ATOM 398 C ALA A 30 14.334 -11.503 -10.991 1.00 53.23 C ATOM 399 O ALA A 30 14.787 -11.321 -12.121 1.00 62.41 O ATOM 400 CB ALA A 30 15.355 -12.418 -8.900 1.00 4.34 C ATOM 0 H ALA A 30 13.967 -10.442 -8.196 1.00 62.42 H new ATOM 0 HA ALA A 30 16.139 -10.821 -10.088 1.00 24.02 H new ATOM 0 HB1 ALA A 30 15.820 -13.202 -9.498 1.00 4.34 H new ATOM 0 HB2 ALA A 30 15.996 -12.180 -8.051 1.00 4.34 H new ATOM 0 HB3 ALA A 30 14.387 -12.764 -8.538 1.00 4.34 H new ATOM 406 N SER A 31 13.116 -11.988 -10.769 1.00 62.04 N ATOM 407 CA SER A 31 12.225 -12.347 -11.866 1.00 53.42 C ATOM 408 C SER A 31 11.421 -11.136 -12.331 1.00 33.03 C ATOM 409 O SER A 31 11.253 -10.912 -13.528 1.00 65.25 O ATOM 410 CB SER A 31 11.277 -13.468 -11.435 1.00 40.35 C ATOM 411 OG SER A 31 10.693 -14.102 -12.560 1.00 51.00 O ATOM 0 H SER A 31 12.724 -12.141 -9.840 1.00 62.04 H new ATOM 0 HA SER A 31 12.836 -12.697 -12.698 1.00 53.42 H new ATOM 0 HB2 SER A 31 11.823 -14.202 -10.842 1.00 40.35 H new ATOM 0 HB3 SER A 31 10.494 -13.061 -10.796 1.00 40.35 H new ATOM 0 HG SER A 31 10.093 -14.815 -12.258 1.00 51.00 H new TER 417 SER A 31