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+ -174:sc= 0.0923 (180deg=0.00865) USER MOD Single : A 3 THR OG1 : rot 145:sc= 1.4 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 56:sc= 0.789 USER MOD Single : A 25 2TL OG1 : rot 63:sc= 0.791 USER MOD Single : A 28 DSN OG : rot 39:sc= 0.235 USER MOD Single : A 29 THR OG1 : rot -42:sc= 1.24 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.770 -4.715 -3.146 1.00 4.41 N ATOM 2 CA ASP A 1 1.278 -3.348 -3.121 1.00 14.42 C ATOM 3 C ASP A 1 2.753 -3.322 -2.735 1.00 22.53 C ATOM 4 O ASP A 1 3.489 -2.412 -3.116 1.00 61.43 O ATOM 5 CB ASP A 1 0.467 -2.498 -2.141 1.00 73.01 C ATOM 6 CG ASP A 1 -0.943 -2.234 -2.633 1.00 1.11 C ATOM 7 OD1 ASP A 1 -1.400 -2.959 -3.541 1.00 35.31 O ATOM 8 OD2 ASP A 1 -1.589 -1.302 -2.109 1.00 63.52 O ATOM 0 H1 ASP A 1 -0.205 -4.717 -3.509 1.00 4.41 H new ATOM 0 H2 ASP A 1 1.370 -5.297 -3.764 1.00 4.41 H new ATOM 0 H3 ASP A 1 0.782 -5.107 -2.183 1.00 4.41 H new ATOM 0 HA ASP A 1 1.176 -2.931 -4.123 1.00 14.42 H new ATOM 0 HB2 ASP A 1 0.423 -3.003 -1.176 1.00 73.01 H new ATOM 0 HB3 ASP A 1 0.977 -1.548 -1.981 1.00 73.01 H new ATOM 13 N TRP A 2 3.178 -4.326 -1.976 1.00 33.13 N ATOM 14 CA TRP A 2 4.566 -4.418 -1.537 1.00 34.21 C ATOM 15 C TRP A 2 5.507 -4.535 -2.730 1.00 43.34 C ATOM 16 O TRP A 2 5.469 -5.518 -3.471 1.00 50.43 O ATOM 17 CB TRP A 2 4.750 -5.619 -0.607 1.00 55.14 C ATOM 18 CG TRP A 2 4.175 -5.405 0.760 1.00 4.44 C ATOM 19 CD1 TRP A 2 4.324 -4.298 1.547 1.00 32.34 C ATOM 20 CD2 TRP A 2 3.363 -6.321 1.502 1.00 25.23 C ATOM 21 NE1 TRP A 2 3.653 -4.472 2.734 1.00 71.20 N ATOM 22 CE2 TRP A 2 3.055 -5.704 2.731 1.00 71.54 C ATOM 23 CE3 TRP A 2 2.865 -7.602 1.248 1.00 44.21 C ATOM 24 CZ2 TRP A 2 2.272 -6.327 3.700 1.00 45.33 C ATOM 25 CZ3 TRP A 2 2.089 -8.218 2.211 1.00 63.11 C ATOM 26 CH2 TRP A 2 1.798 -7.580 3.424 1.00 22.31 C ATOM 0 H TRP A 2 2.582 -5.087 -1.652 1.00 33.13 H new ATOM 0 HA TRP A 2 4.810 -3.506 -0.993 1.00 34.21 H new ATOM 0 HB2 TRP A 2 4.281 -6.494 -1.058 1.00 55.14 H new ATOM 0 HB3 TRP A 2 5.814 -5.839 -0.516 1.00 55.14 H new ATOM 0 HD1 TRP A 2 4.886 -3.416 1.276 1.00 32.34 H new ATOM 0 HE1 TRP A 2 3.608 -3.793 3.494 1.00 71.20 H new ATOM 0 HE3 TRP A 2 3.083 -8.101 0.316 1.00 44.21 H new ATOM 0 HZ2 TRP A 2 2.047 -5.838 4.636 1.00 45.33 H new ATOM 0 HZ3 TRP A 2 1.700 -9.208 2.026 1.00 63.11 H new ATOM 0 HH2 TRP A 2 1.187 -8.088 4.156 1.00 22.31 H new ATOM 37 N THR A 3 6.353 -3.525 -2.912 1.00 64.41 N ATOM 38 CA THR A 3 7.304 -3.515 -4.016 1.00 44.34 C ATOM 39 C THR A 3 8.350 -4.611 -3.852 1.00 62.50 C ATOM 40 O THR A 3 8.484 -5.201 -2.779 1.00 13.51 O ATOM 41 CB THR A 3 8.017 -2.154 -4.131 1.00 24.14 C ATOM 42 OG1 THR A 3 8.761 -1.889 -2.936 1.00 11.11 O ATOM 43 CG2 THR A 3 7.014 -1.036 -4.368 1.00 41.44 C ATOM 0 H THR A 3 6.398 -2.704 -2.309 1.00 64.41 H new ATOM 0 HA THR A 3 6.732 -3.696 -4.926 1.00 44.34 H new ATOM 0 HB THR A 3 8.698 -2.196 -4.981 1.00 24.14 H new ATOM 0 HG1 THR A 3 9.587 -1.414 -3.164 1.00 11.11 H new ATOM 0 HG21 THR A 3 7.541 -0.085 -4.446 1.00 41.44 H new ATOM 0 HG22 THR A 3 6.469 -1.226 -5.293 1.00 41.44 H new ATOM 0 HG23 THR A 3 6.312 -0.995 -3.535 1.00 41.44 H new ATOM 51 N CYS A 4 9.091 -4.881 -4.922 1.00 20.23 N ATOM 52 CA CYS A 4 10.126 -5.908 -4.897 1.00 2.55 C ATOM 53 C CYS A 4 11.281 -5.494 -3.988 1.00 54.45 C ATOM 54 O CYS A 4 11.808 -6.306 -3.229 1.00 11.03 O ATOM 55 CB CYS A 4 10.645 -6.173 -6.311 1.00 43.31 C ATOM 56 SG CYS A 4 9.586 -7.280 -7.297 1.00 0.35 S ATOM 0 H CYS A 4 8.994 -4.402 -5.818 1.00 20.23 H new ATOM 0 HA CYS A 4 9.686 -6.823 -4.502 1.00 2.55 H new ATOM 0 HB2 CYS A 4 10.744 -5.222 -6.834 1.00 43.31 H new ATOM 0 HB3 CYS A 4 11.643 -6.606 -6.245 1.00 43.31 H new ATOM 61 N TRP A 5 11.667 -4.226 -4.073 1.00 51.12 N ATOM 62 CA TRP A 5 12.759 -3.704 -3.259 1.00 53.31 C ATOM 63 C TRP A 5 12.347 -3.606 -1.794 1.00 52.34 C ATOM 64 O TRP A 5 13.182 -3.713 -0.897 1.00 3.43 O ATOM 65 CB TRP A 5 13.193 -2.330 -3.773 1.00 2.05 C ATOM 66 CG TRP A 5 12.172 -1.258 -3.539 1.00 32.30 C ATOM 67 CD1 TRP A 5 11.930 -0.598 -2.368 1.00 52.23 C ATOM 68 CD2 TRP A 5 11.254 -0.725 -4.500 1.00 21.01 C ATOM 69 NE1 TRP A 5 10.917 0.314 -2.544 1.00 31.13 N ATOM 70 CE2 TRP A 5 10.486 0.256 -3.843 1.00 1.13 C ATOM 71 CE3 TRP A 5 11.008 -0.979 -5.852 1.00 31.12 C ATOM 72 CZ2 TRP A 5 9.490 0.980 -4.493 1.00 31.15 C ATOM 73 CZ3 TRP A 5 10.019 -0.260 -6.495 1.00 74.12 C ATOM 74 CH2 TRP A 5 9.270 0.710 -5.816 1.00 41.40 C ATOM 0 H TRP A 5 11.241 -3.541 -4.697 1.00 51.12 H new ATOM 0 HA TRP A 5 13.599 -4.395 -3.335 1.00 53.31 H new ATOM 0 HB2 TRP A 5 14.126 -2.046 -3.286 1.00 2.05 H new ATOM 0 HB3 TRP A 5 13.399 -2.398 -4.841 1.00 2.05 H new ATOM 0 HD1 TRP A 5 12.457 -0.768 -1.441 1.00 52.23 H new ATOM 0 HE1 TRP A 5 10.546 0.934 -1.824 1.00 31.13 H new ATOM 0 HE3 TRP A 5 11.581 -1.724 -6.385 1.00 31.12 H new ATOM 0 HZ2 TRP A 5 8.912 1.728 -3.971 1.00 31.15 H new ATOM 0 HZ3 TRP A 5 9.820 -0.449 -7.539 1.00 74.12 H new ATOM 0 HH2 TRP A 5 8.504 1.255 -6.347 1.00 41.40 H new ATOM 85 N SER A 6 11.054 -3.402 -1.560 1.00 24.12 N ATOM 86 CA SER A 6 10.533 -3.286 -0.203 1.00 32.30 C ATOM 87 C SER A 6 10.712 -4.594 0.562 1.00 62.35 C ATOM 88 O SER A 6 10.717 -4.612 1.793 1.00 73.02 O ATOM 89 CB SER A 6 9.053 -2.899 -0.234 1.00 70.41 C ATOM 90 OG SER A 6 8.430 -3.165 1.011 1.00 61.14 O ATOM 0 H SER A 6 10.349 -3.314 -2.292 1.00 24.12 H new ATOM 0 HA SER A 6 11.095 -2.506 0.310 1.00 32.30 H new ATOM 0 HB2 SER A 6 8.956 -1.840 -0.474 1.00 70.41 H new ATOM 0 HB3 SER A 6 8.546 -3.453 -1.024 1.00 70.41 H new ATOM 0 HG SER A 6 7.485 -2.908 0.966 1.00 61.14 H new ATOM 96 N CYS A 7 10.860 -5.689 -0.178 1.00 11.34 N ATOM 97 CA CYS A 7 11.039 -7.003 0.428 1.00 2.30 C ATOM 98 C CYS A 7 12.406 -7.111 1.098 1.00 41.11 C ATOM 99 O CYS A 7 12.680 -8.068 1.824 1.00 42.44 O ATOM 100 CB CYS A 7 10.888 -8.099 -0.628 1.00 65.13 C ATOM 101 SG CYS A 7 9.162 -8.464 -1.080 1.00 52.22 S ATOM 0 H CYS A 7 10.859 -5.692 -1.198 1.00 11.34 H new ATOM 0 HA CYS A 7 10.270 -7.133 1.189 1.00 2.30 H new ATOM 0 HB2 CYS A 7 11.432 -7.802 -1.525 1.00 65.13 H new ATOM 0 HB3 CYS A 7 11.356 -9.011 -0.259 1.00 65.13 H new ATOM 106 N LEU A 8 13.260 -6.124 0.850 1.00 51.04 N ATOM 107 CA LEU A 8 14.599 -6.107 1.429 1.00 51.05 C ATOM 108 C LEU A 8 14.533 -6.110 2.952 1.00 23.34 C ATOM 109 O LEU A 8 15.277 -6.835 3.615 1.00 55.42 O ATOM 110 CB LEU A 8 15.370 -4.879 0.943 1.00 44.25 C ATOM 111 CG LEU A 8 16.658 -4.552 1.700 1.00 13.32 C ATOM 112 CD1 LEU A 8 17.718 -4.023 0.747 1.00 24.11 C ATOM 113 CD2 LEU A 8 16.384 -3.545 2.808 1.00 54.44 C ATOM 0 H LEU A 8 13.049 -5.325 0.252 1.00 51.04 H new ATOM 0 HA LEU A 8 15.120 -7.008 1.105 1.00 51.05 H new ATOM 0 HB2 LEU A 8 15.617 -5.023 -0.109 1.00 44.25 H new ATOM 0 HB3 LEU A 8 14.709 -4.014 1.000 1.00 44.25 H new ATOM 0 HG LEU A 8 17.033 -5.469 2.154 1.00 13.32 H new ATOM 0 HD11 LEU A 8 18.627 -3.796 1.304 1.00 24.11 H new ATOM 0 HD12 LEU A 8 17.935 -4.776 -0.010 1.00 24.11 H new ATOM 0 HD13 LEU A 8 17.353 -3.117 0.263 1.00 24.11 H new ATOM 0 HD21 LEU A 8 17.311 -3.324 3.336 1.00 54.44 H new ATOM 0 HD22 LEU A 8 15.985 -2.627 2.375 1.00 54.44 H new ATOM 0 HD23 LEU A 8 15.659 -3.962 3.507 1.00 54.44 H new ATOM 125 N VAL A 9 13.637 -5.297 3.503 1.00 63.21 N ATOM 126 CA VAL A 9 13.472 -5.209 4.949 1.00 52.42 C ATOM 127 C VAL A 9 12.957 -6.523 5.525 1.00 54.15 C ATOM 128 O VAL A 9 13.068 -6.774 6.725 1.00 13.40 O ATOM 129 CB VAL A 9 12.501 -4.076 5.334 1.00 23.53 C ATOM 130 CG1 VAL A 9 11.091 -4.399 4.865 1.00 51.13 C ATOM 131 CG2 VAL A 9 12.531 -3.839 6.837 1.00 54.35 C ATOM 0 H VAL A 9 13.014 -4.690 2.970 1.00 63.21 H new ATOM 0 HA VAL A 9 14.455 -4.994 5.368 1.00 52.42 H new ATOM 0 HB VAL A 9 12.822 -3.160 4.837 1.00 23.53 H new ATOM 0 HG11 VAL A 9 10.419 -3.588 5.146 1.00 51.13 H new ATOM 0 HG12 VAL A 9 11.086 -4.516 3.781 1.00 51.13 H new ATOM 0 HG13 VAL A 9 10.756 -5.325 5.331 1.00 51.13 H new ATOM 0 HG21 VAL A 9 11.840 -3.036 7.093 1.00 54.35 H new ATOM 0 HG22 VAL A 9 12.235 -4.751 7.355 1.00 54.35 H new ATOM 0 HG23 VAL A 9 13.540 -3.560 7.141 1.00 54.35 H new ATOM 141 N CYS A 10 12.393 -7.360 4.660 1.00 33.25 N ATOM 142 CA CYS A 10 11.860 -8.650 5.082 1.00 75.14 C ATOM 143 C CYS A 10 12.981 -9.580 5.535 1.00 30.24 C ATOM 144 O CYS A 10 12.751 -10.523 6.293 1.00 44.34 O ATOM 145 CB CYS A 10 11.075 -9.299 3.940 1.00 51.35 C ATOM 146 SG CYS A 10 9.461 -9.980 4.439 1.00 11.31 S ATOM 0 H CYS A 10 12.293 -7.168 3.663 1.00 33.25 H new ATOM 0 HA CYS A 10 11.190 -8.480 5.925 1.00 75.14 H new ATOM 0 HB2 CYS A 10 10.918 -8.559 3.155 1.00 51.35 H new ATOM 0 HB3 CYS A 10 11.677 -10.099 3.508 1.00 51.35 H new ATOM 151 N ALA A 11 14.194 -9.307 5.067 1.00 24.40 N ATOM 152 CA ALA A 11 15.352 -10.117 5.426 1.00 72.50 C ATOM 153 C ALA A 11 15.732 -9.914 6.889 1.00 50.14 C ATOM 154 O ALA A 11 16.578 -10.629 7.425 1.00 12.21 O ATOM 155 CB ALA A 11 16.529 -9.786 4.521 1.00 3.44 C ATOM 0 H ALA A 11 14.401 -8.531 4.438 1.00 24.40 H new ATOM 0 HA ALA A 11 15.087 -11.166 5.289 1.00 72.50 H new ATOM 0 HB1 ALA A 11 17.386 -10.398 4.801 1.00 3.44 H new ATOM 0 HB2 ALA A 11 16.260 -9.990 3.485 1.00 3.44 H new ATOM 0 HB3 ALA A 11 16.785 -8.732 4.628 1.00 3.44 H new ATOM 161 N ALA A 12 15.102 -8.934 7.528 1.00 1.21 N ATOM 162 CA ALA A 12 15.374 -8.637 8.929 1.00 32.41 C ATOM 163 C ALA A 12 14.821 -9.730 9.839 1.00 50.55 C ATOM 164 O ALA A 12 15.078 -9.738 11.043 1.00 51.02 O ATOM 165 CB ALA A 12 14.785 -7.286 9.306 1.00 5.13 C ATOM 0 H ALA A 12 14.400 -8.332 7.098 1.00 1.21 H new ATOM 0 HA ALA A 12 16.455 -8.600 9.064 1.00 32.41 H new ATOM 0 HB1 ALA A 12 14.996 -7.077 10.355 1.00 5.13 H new ATOM 0 HB2 ALA A 12 15.230 -6.509 8.685 1.00 5.13 H new ATOM 0 HB3 ALA A 12 13.707 -7.303 9.149 1.00 5.13 H new ATOM 171 N CYS A 13 14.060 -10.650 9.255 1.00 10.43 N ATOM 172 CA CYS A 13 13.469 -11.746 10.013 1.00 63.32 C ATOM 173 C CYS A 13 14.525 -12.787 10.376 1.00 13.34 C ATOM 174 O CYS A 13 14.595 -13.854 9.767 1.00 32.13 O ATOM 175 CB CYS A 13 12.346 -12.403 9.208 1.00 41.02 C ATOM 176 SG CYS A 13 10.686 -11.754 9.582 1.00 34.12 S ATOM 0 H CYS A 13 13.838 -10.658 8.259 1.00 10.43 H new ATOM 0 HA CYS A 13 13.055 -11.336 10.934 1.00 63.32 H new ATOM 0 HB2 CYS A 13 12.547 -12.266 8.145 1.00 41.02 H new ATOM 0 HB3 CYS A 13 12.356 -13.476 9.399 1.00 41.02 H new ATOM 181 N SER A 14 15.344 -12.467 11.374 1.00 74.34 N ATOM 182 CA SER A 14 16.398 -13.372 11.817 1.00 72.24 C ATOM 183 C SER A 14 15.997 -14.084 13.105 1.00 11.43 C ATOM 184 O SER A 14 16.458 -15.190 13.387 1.00 40.13 O ATOM 185 CB SER A 14 17.703 -12.603 12.030 1.00 11.11 C ATOM 186 OG SER A 14 18.725 -13.457 12.514 1.00 70.02 O ATOM 0 H SER A 14 15.298 -11.589 11.890 1.00 74.34 H new ATOM 0 HA SER A 14 16.549 -14.122 11.041 1.00 72.24 H new ATOM 0 HB2 SER A 14 18.019 -12.149 11.091 1.00 11.11 H new ATOM 0 HB3 SER A 14 17.539 -11.790 12.737 1.00 11.11 H new ATOM 0 HG SER A 14 19.549 -12.942 12.640 1.00 70.02 H new ATOM 192 N VAL A 15 15.134 -13.440 13.886 1.00 45.14 N ATOM 193 CA VAL A 15 14.670 -14.010 15.144 1.00 35.04 C ATOM 194 C VAL A 15 13.481 -14.938 14.922 1.00 72.25 C ATOM 195 O VAL A 15 13.160 -15.766 15.773 1.00 32.31 O ATOM 196 CB VAL A 15 14.267 -12.910 16.144 1.00 2.43 C ATOM 197 CG1 VAL A 15 13.965 -13.512 17.508 1.00 12.30 C ATOM 198 CG2 VAL A 15 15.362 -11.858 16.247 1.00 34.14 C ATOM 0 H VAL A 15 14.743 -12.523 13.669 1.00 45.14 H new ATOM 0 HA VAL A 15 15.501 -14.581 15.558 1.00 35.04 H new ATOM 0 HB VAL A 15 13.361 -12.425 15.779 1.00 2.43 H new ATOM 0 HG11 VAL A 15 13.682 -12.720 18.201 1.00 12.30 H new ATOM 0 HG12 VAL A 15 13.145 -14.225 17.418 1.00 12.30 H new ATOM 0 HG13 VAL A 15 14.851 -14.024 17.884 1.00 12.30 H new ATOM 0 HG21 VAL A 15 15.061 -11.088 16.958 1.00 34.14 H new ATOM 0 HG22 VAL A 15 16.285 -12.326 16.588 1.00 34.14 H new ATOM 0 HG23 VAL A 15 15.525 -11.405 15.269 1.00 34.14 H new ATOM 208 N GLU A 16 12.832 -14.794 13.770 1.00 13.44 N ATOM 209 CA GLU A 16 11.678 -15.620 13.436 1.00 14.30 C ATOM 210 C GLU A 16 11.626 -15.901 11.937 1.00 14.30 C ATOM 211 O GLU A 16 11.809 -14.999 11.118 1.00 61.10 O ATOM 212 CB GLU A 16 10.385 -14.934 13.883 1.00 51.44 C ATOM 213 CG GLU A 16 10.161 -14.975 15.385 1.00 64.11 C ATOM 214 CD GLU A 16 8.691 -15.007 15.755 1.00 3.14 C ATOM 215 OE1 GLU A 16 7.903 -14.278 15.117 1.00 4.30 O ATOM 216 OE2 GLU A 16 8.329 -15.760 16.683 1.00 53.10 O ATOM 0 H GLU A 16 13.086 -14.114 13.054 1.00 13.44 H new ATOM 0 HA GLU A 16 11.778 -16.569 13.963 1.00 14.30 H new ATOM 0 HB2 GLU A 16 10.403 -13.895 13.555 1.00 51.44 H new ATOM 0 HB3 GLU A 16 9.540 -15.410 13.385 1.00 51.44 H new ATOM 0 HG2 GLU A 16 10.655 -15.854 15.798 1.00 64.11 H new ATOM 0 HG3 GLU A 16 10.628 -14.103 15.842 1.00 64.11 H new ATOM 223 N LEU A 17 11.375 -17.157 11.585 1.00 11.11 N ATOM 224 CA LEU A 17 11.299 -17.558 10.185 1.00 70.53 C ATOM 225 C LEU A 17 10.031 -17.018 9.531 1.00 31.53 C ATOM 226 O LEU A 17 9.908 -17.006 8.306 1.00 73.52 O ATOM 227 CB LEU A 17 11.337 -19.083 10.068 1.00 32.32 C ATOM 228 CG LEU A 17 12.725 -19.724 10.091 1.00 0.10 C ATOM 229 CD1 LEU A 17 13.153 -20.020 11.520 1.00 0.41 C ATOM 230 CD2 LEU A 17 12.740 -20.995 9.254 1.00 13.22 C ATOM 0 H LEU A 17 11.221 -17.915 12.250 1.00 11.11 H new ATOM 0 HA LEU A 17 12.160 -17.138 9.666 1.00 70.53 H new ATOM 0 HB2 LEU A 17 10.751 -19.505 10.884 1.00 32.32 H new ATOM 0 HB3 LEU A 17 10.842 -19.369 9.140 1.00 32.32 H new ATOM 0 HG LEU A 17 13.436 -19.020 9.659 1.00 0.10 H new ATOM 0 HD11 LEU A 17 14.143 -20.476 11.516 1.00 0.41 H new ATOM 0 HD12 LEU A 17 13.183 -19.092 12.090 1.00 0.41 H new ATOM 0 HD13 LEU A 17 12.440 -20.705 11.979 1.00 0.41 H new ATOM 0 HD21 LEU A 17 13.736 -21.437 9.282 1.00 13.22 H new ATOM 0 HD22 LEU A 17 12.016 -21.704 9.656 1.00 13.22 H new ATOM 0 HD23 LEU A 17 12.479 -20.755 8.223 1.00 13.22 H new ATOM 242 N LEU A 18 9.091 -16.571 10.357 1.00 42.54 N ATOM 243 CA LEU A 18 7.832 -16.026 9.859 1.00 23.34 C ATOM 244 C LEU A 18 8.080 -14.837 8.937 1.00 12.55 C ATOM 245 O LEU A 18 7.576 -14.792 7.816 1.00 31.51 O ATOM 246 CB LEU A 18 6.940 -15.604 11.028 1.00 52.24 C ATOM 247 CG LEU A 18 6.018 -16.685 11.594 1.00 65.04 C ATOM 248 CD1 LEU A 18 4.986 -17.102 10.558 1.00 61.42 C ATOM 249 CD2 LEU A 18 6.828 -17.887 12.056 1.00 25.24 C ATOM 0 H LEU A 18 9.176 -16.575 11.373 1.00 42.54 H new ATOM 0 HA LEU A 18 7.327 -16.805 9.287 1.00 23.34 H new ATOM 0 HB2 LEU A 18 7.579 -15.241 11.833 1.00 52.24 H new ATOM 0 HB3 LEU A 18 6.326 -14.763 10.705 1.00 52.24 H new ATOM 0 HG LEU A 18 5.492 -16.273 12.455 1.00 65.04 H new ATOM 0 HD11 LEU A 18 4.339 -17.872 10.978 1.00 61.42 H new ATOM 0 HD12 LEU A 18 4.385 -16.238 10.275 1.00 61.42 H new ATOM 0 HD13 LEU A 18 5.493 -17.496 9.677 1.00 61.42 H new ATOM 0 HD21 LEU A 18 6.156 -18.647 12.456 1.00 25.24 H new ATOM 0 HD22 LEU A 18 7.381 -18.299 11.212 1.00 25.24 H new ATOM 0 HD23 LEU A 18 7.528 -17.577 12.832 1.00 25.24 H new HETATM 261 N DSG A 19 8.861 -13.875 9.418 1.00 50.40 N HETATM 262 CA DSG A 19 9.178 -12.685 8.636 1.00 71.22 C HETATM 263 C DSG A 19 9.963 -13.053 7.380 1.00 2.05 C HETATM 264 O DSG A 19 9.973 -12.307 6.400 1.00 74.50 O HETATM 265 CB DSG A 19 7.895 -11.946 8.250 1.00 31.30 C HETATM 266 CG DSG A 19 6.920 -11.838 9.406 1.00 32.55 C HETATM 267 OD1 DSG A 19 7.148 -11.091 10.358 1.00 51.14 O HETATM 268 ND2 DSG A 19 5.826 -12.587 9.329 1.00 14.22 N HETATM 0 HD22 DSG A 19 5.133 -12.557 10.077 1.00 14.22 H new HETATM 0 HD21 DSG A 19 5.678 -13.193 8.522 1.00 14.22 H new HETATM 0 HB3 DSG A 19 8.147 -10.946 7.896 1.00 31.30 H new HETATM 0 HB2 DSG A 19 7.415 -12.466 7.421 1.00 31.30 H new ATOM 274 N LEU A 20 10.621 -14.206 7.418 1.00 64.31 N ATOM 275 CA LEU A 20 11.411 -14.674 6.284 1.00 52.13 C ATOM 276 C LEU A 20 10.553 -14.772 5.027 1.00 74.14 C ATOM 277 O LEU A 20 11.064 -14.726 3.908 1.00 62.43 O ATOM 278 CB LEU A 20 12.034 -16.035 6.597 1.00 33.34 C ATOM 279 CG LEU A 20 13.287 -16.399 5.801 1.00 62.41 C ATOM 280 CD1 LEU A 20 14.515 -15.738 6.407 1.00 64.42 C ATOM 281 CD2 LEU A 20 13.464 -17.910 5.746 1.00 3.23 C ATOM 0 H LEU A 20 10.623 -14.834 8.221 1.00 64.31 H new ATOM 0 HA LEU A 20 12.206 -13.951 6.104 1.00 52.13 H new ATOM 0 HB2 LEU A 20 12.281 -16.063 7.658 1.00 33.34 H new ATOM 0 HB3 LEU A 20 11.282 -16.805 6.424 1.00 33.34 H new ATOM 0 HG LEU A 20 13.167 -16.030 4.782 1.00 62.41 H new ATOM 0 HD11 LEU A 20 15.397 -16.009 5.827 1.00 64.42 H new ATOM 0 HD12 LEU A 20 14.390 -14.655 6.393 1.00 64.42 H new ATOM 0 HD13 LEU A 20 14.640 -16.076 7.436 1.00 64.42 H new ATOM 0 HD21 LEU A 20 14.361 -18.151 5.175 1.00 3.23 H new ATOM 0 HD22 LEU A 20 13.562 -18.302 6.758 1.00 3.23 H new ATOM 0 HD23 LEU A 20 12.596 -18.361 5.265 1.00 3.23 H new ATOM 293 N VAL A 21 9.244 -14.905 5.218 1.00 30.14 N ATOM 294 CA VAL A 21 8.314 -15.006 4.100 1.00 33.23 C ATOM 295 C VAL A 21 8.351 -13.749 3.239 1.00 41.21 C ATOM 296 O VAL A 21 8.032 -13.787 2.050 1.00 14.32 O ATOM 297 CB VAL A 21 6.872 -15.238 4.589 1.00 14.41 C ATOM 298 CG1 VAL A 21 6.802 -16.465 5.485 1.00 12.43 C ATOM 299 CG2 VAL A 21 6.352 -14.006 5.316 1.00 73.34 C ATOM 0 H VAL A 21 8.804 -14.945 6.137 1.00 30.14 H new ATOM 0 HA VAL A 21 8.629 -15.861 3.502 1.00 33.23 H new ATOM 0 HB VAL A 21 6.237 -15.416 3.721 1.00 14.41 H new ATOM 0 HG11 VAL A 21 5.775 -16.612 5.820 1.00 12.43 H new ATOM 0 HG12 VAL A 21 7.131 -17.342 4.927 1.00 12.43 H new ATOM 0 HG13 VAL A 21 7.449 -16.321 6.350 1.00 12.43 H new ATOM 0 HG21 VAL A 21 5.332 -14.187 5.655 1.00 73.34 H new ATOM 0 HG22 VAL A 21 6.988 -13.795 6.176 1.00 73.34 H new ATOM 0 HG23 VAL A 21 6.363 -13.152 4.639 1.00 73.34 H new HETATM 309 N 2TL A 22 8.744 -12.633 3.846 1.00 22.43 N HETATM 310 CA 2TL A 22 8.825 -11.364 3.135 1.00 4.22 C HETATM 311 CB 2TL A 22 7.469 -10.981 2.513 1.00 45.04 C HETATM 312 OG1 2TL A 22 7.556 -9.639 2.019 1.00 33.43 O HETATM 313 CG2 2TL A 22 6.359 -11.047 3.551 1.00 45.32 C HETATM 314 C 2TL A 22 9.880 -11.416 2.036 1.00 51.13 C HETATM 315 O 2TL A 22 9.772 -10.721 1.026 1.00 4.51 O HETATM 0 HG23 2TL A 22 6.290 -12.061 3.946 1.00 45.32 H new HETATM 0 HG22 2TL A 22 6.580 -10.355 4.364 1.00 45.32 H new HETATM 0 HG21 2TL A 22 5.411 -10.772 3.088 1.00 45.32 H new HETATM 0 HG1 2TL A 22 8.302 -9.571 1.388 1.00 33.43 H new HETATM 0 HB 2TL A 22 7.240 -11.680 1.709 1.00 45.04 H new ATOM 322 N ALA A 23 10.899 -12.244 2.239 1.00 63.13 N ATOM 323 CA ALA A 23 11.973 -12.387 1.263 1.00 30.43 C ATOM 324 C ALA A 23 11.417 -12.674 -0.127 1.00 74.13 C ATOM 325 O ALA A 23 12.021 -12.309 -1.135 1.00 62.52 O ATOM 326 CB ALA A 23 12.929 -13.492 1.689 1.00 0.33 C ATOM 0 H ALA A 23 11.004 -12.826 3.070 1.00 63.13 H new ATOM 0 HA ALA A 23 12.519 -11.445 1.220 1.00 30.43 H new ATOM 0 HB1 ALA A 23 13.726 -13.588 0.952 1.00 0.33 H new ATOM 0 HB2 ALA A 23 13.360 -13.246 2.659 1.00 0.33 H new ATOM 0 HB3 ALA A 23 12.386 -14.435 1.762 1.00 0.33 H new ATOM 332 N ALA A 24 10.262 -13.330 -0.174 1.00 14.21 N ATOM 333 CA ALA A 24 9.624 -13.664 -1.441 1.00 75.11 C ATOM 334 C ALA A 24 9.429 -12.421 -2.303 1.00 2.14 C ATOM 335 O ALA A 24 9.375 -12.505 -3.530 1.00 71.11 O ATOM 336 CB ALA A 24 8.289 -14.352 -1.195 1.00 11.33 C ATOM 0 H ALA A 24 9.749 -13.641 0.651 1.00 14.21 H new ATOM 0 HA ALA A 24 10.280 -14.348 -1.979 1.00 75.11 H new ATOM 0 HB1 ALA A 24 7.824 -14.596 -2.150 1.00 11.33 H new ATOM 0 HB2 ALA A 24 8.451 -15.268 -0.626 1.00 11.33 H new ATOM 0 HB3 ALA A 24 7.635 -13.686 -0.632 1.00 11.33 H new HETATM 342 N 2TL A 25 9.324 -11.266 -1.652 1.00 60.22 N HETATM 343 CA 2TL A 25 9.136 -10.005 -2.359 1.00 30.44 C HETATM 344 CB 2TL A 25 7.873 -10.038 -3.240 1.00 63.32 C HETATM 345 OG1 2TL A 25 7.655 -8.728 -3.775 1.00 64.14 O HETATM 346 CG2 2TL A 25 6.654 -10.439 -2.424 1.00 33.10 C HETATM 347 C 2TL A 25 10.343 -9.679 -3.231 1.00 54.30 C HETATM 348 O 2TL A 25 10.213 -9.033 -4.270 1.00 60.22 O HETATM 0 HG23 2TL A 25 6.811 -11.430 -1.999 1.00 33.10 H new HETATM 0 HG22 2TL A 25 6.502 -9.719 -1.620 1.00 33.10 H new HETATM 0 HG21 2TL A 25 5.775 -10.455 -3.068 1.00 33.10 H new HETATM 0 HG1 2TL A 25 8.405 -8.483 -4.356 1.00 64.14 H new HETATM 0 HB 2TL A 25 8.018 -10.767 -4.037 1.00 63.32 H new ATOM 355 N GLY A 26 11.518 -10.129 -2.801 1.00 14.32 N ATOM 356 CA GLY A 26 12.731 -9.873 -3.555 1.00 30.23 C ATOM 357 C GLY A 26 12.675 -10.449 -4.956 1.00 10.21 C ATOM 358 O GLY A 26 13.457 -10.063 -5.824 1.00 54.34 O ATOM 0 H GLY A 26 11.651 -10.666 -1.944 1.00 14.32 H new ATOM 0 HA2 GLY A 26 12.898 -8.798 -3.614 1.00 30.23 H new ATOM 0 HA3 GLY A 26 13.582 -10.299 -3.024 1.00 30.23 H new ATOM 362 N ALA A 27 11.749 -11.376 -5.176 1.00 60.33 N ATOM 363 CA ALA A 27 11.594 -12.006 -6.482 1.00 1.03 C ATOM 364 C ALA A 27 11.423 -10.961 -7.579 1.00 4.53 C ATOM 365 O ALA A 27 11.768 -11.199 -8.736 1.00 60.40 O ATOM 366 CB ALA A 27 10.409 -12.960 -6.470 1.00 71.02 C ATOM 0 H ALA A 27 11.095 -11.708 -4.467 1.00 60.33 H new ATOM 0 HA ALA A 27 12.501 -12.572 -6.695 1.00 1.03 H new ATOM 0 HB1 ALA A 27 10.305 -13.423 -7.451 1.00 71.02 H new ATOM 0 HB2 ALA A 27 10.572 -13.733 -5.719 1.00 71.02 H new ATOM 0 HB3 ALA A 27 9.500 -12.408 -6.231 1.00 71.02 H new HETATM 372 N DSN A 28 10.889 -9.802 -7.207 1.00 53.33 N HETATM 373 CA DSN A 28 10.675 -8.718 -8.160 1.00 20.33 C HETATM 374 C DSN A 28 12.002 -8.225 -8.729 1.00 21.45 C HETATM 375 O DSN A 28 12.111 -7.934 -9.920 1.00 62.01 O HETATM 376 CB DSN A 28 9.761 -9.182 -9.296 1.00 22.34 C HETATM 377 OG DSN A 28 8.596 -9.809 -8.789 1.00 13.02 O HETATM 0 HG DSN A 28 8.283 -9.326 -7.996 1.00 13.02 H new HETATM 0 HB3 DSN A 28 9.479 -8.328 -9.912 1.00 22.34 H new HETATM 0 HB2 DSN A 28 10.300 -9.876 -9.940 1.00 22.34 H new ATOM 382 N THR A 29 13.011 -8.134 -7.867 1.00 73.31 N ATOM 383 CA THR A 29 14.331 -7.676 -8.281 1.00 73.15 C ATOM 384 C THR A 29 15.098 -8.783 -8.995 1.00 71.14 C ATOM 385 O THR A 29 15.986 -8.514 -9.804 1.00 1.15 O ATOM 386 CB THR A 29 15.159 -7.187 -7.078 1.00 52.23 C ATOM 387 OG1 THR A 29 15.501 -8.294 -6.237 1.00 11.55 O ATOM 388 CG2 THR A 29 14.386 -6.152 -6.275 1.00 2.33 C ATOM 0 H THR A 29 12.938 -8.372 -6.878 1.00 73.31 H new ATOM 0 HA THR A 29 14.176 -6.844 -8.968 1.00 73.15 H new ATOM 0 HB THR A 29 16.070 -6.724 -7.456 1.00 52.23 H new ATOM 0 HG1 THR A 29 14.727 -8.888 -6.148 1.00 11.55 H new ATOM 0 HG21 THR A 29 14.990 -5.821 -5.430 1.00 2.33 H new ATOM 0 HG22 THR A 29 14.153 -5.298 -6.911 1.00 2.33 H new ATOM 0 HG23 THR A 29 13.460 -6.594 -5.907 1.00 2.33 H new ATOM 396 N ALA A 30 14.749 -10.029 -8.692 1.00 72.13 N ATOM 397 CA ALA A 30 15.403 -11.177 -9.308 1.00 2.04 C ATOM 398 C ALA A 30 14.851 -11.440 -10.704 1.00 73.33 C ATOM 399 O ALA A 30 15.539 -11.997 -11.560 1.00 10.03 O ATOM 400 CB ALA A 30 15.239 -12.410 -8.432 1.00 20.22 C ATOM 0 H ALA A 30 14.017 -10.269 -8.024 1.00 72.13 H new ATOM 0 HA ALA A 30 16.465 -10.951 -9.403 1.00 2.04 H new ATOM 0 HB1 ALA A 30 15.732 -13.260 -8.904 1.00 20.22 H new ATOM 0 HB2 ALA A 30 15.689 -12.226 -7.456 1.00 20.22 H new ATOM 0 HB3 ALA A 30 14.179 -12.629 -8.307 1.00 20.22 H new ATOM 406 N SER A 31 13.604 -11.037 -10.928 1.00 60.33 N ATOM 407 CA SER A 31 12.958 -11.234 -12.220 1.00 75.14 C ATOM 408 C SER A 31 13.276 -10.082 -13.168 1.00 52.42 C ATOM 409 O SER A 31 12.884 -8.941 -12.927 1.00 40.15 O ATOM 410 CB SER A 31 11.443 -11.360 -12.043 1.00 2.01 C ATOM 411 OG SER A 31 10.812 -11.695 -13.267 1.00 23.13 O ATOM 0 H SER A 31 13.021 -10.572 -10.232 1.00 60.33 H new ATOM 0 HA SER A 31 13.344 -12.156 -12.654 1.00 75.14 H new ATOM 0 HB2 SER A 31 11.223 -12.123 -11.296 1.00 2.01 H new ATOM 0 HB3 SER A 31 11.038 -10.420 -11.667 1.00 2.01 H new ATOM 0 HG SER A 31 9.845 -11.771 -13.126 1.00 23.13 H new TER 417 SER A 31