USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 188 hydrogens (6 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 28 DTH HN2 : A 28 DTH N : A 27 PHE C :(H bumps) USER MOD NoAdj-H: A 28 DTH HA : A 28 DTH CA : A 5 CYS SG :(H bumps) USER MOD NoAdj-H: A 28 DTH H : A 28 DTH N : A 27 PHE C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 12 SER OG : rot -83:sc= 1.14 USER MOD Single : A 16 SER OG : rot -40:sc= 0.988 USER MOD Single : A 21 SER OG : rot 49:sc= -0.185 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 DTH OG1 : rot 48:sc= 0.675 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.088 -1.991 -2.611 1.00 42.33 N ATOM 2 CA GLY A 1 -1.197 -0.565 -2.364 1.00 12.02 C ATOM 3 C GLY A 1 -1.190 0.248 -3.643 1.00 71.23 C ATOM 4 O GLY A 1 -2.009 0.024 -4.533 1.00 72.43 O ATOM 0 H1 GLY A 1 -1.097 -2.502 -1.705 1.00 42.33 H new ATOM 0 H2 GLY A 1 -1.890 -2.305 -3.194 1.00 42.33 H new ATOM 0 H3 GLY A 1 -0.198 -2.190 -3.111 1.00 42.33 H new ATOM 0 HA2 GLY A 1 -2.117 -0.364 -1.815 1.00 12.02 H new ATOM 0 HA3 GLY A 1 -0.370 -0.245 -1.730 1.00 12.02 H new ATOM 8 N ASN A 2 -0.263 1.196 -3.735 1.00 73.00 N ATOM 9 CA ASN A 2 -0.155 2.047 -4.914 1.00 65.15 C ATOM 10 C ASN A 2 0.523 1.303 -6.061 1.00 41.03 C ATOM 11 O ASN A 2 1.485 0.565 -5.853 1.00 23.30 O ATOM 12 CB ASN A 2 0.630 3.318 -4.582 1.00 21.43 C ATOM 13 CG ASN A 2 -0.205 4.331 -3.824 1.00 14.12 C ATOM 14 OD1 ASN A 2 -0.739 4.037 -2.754 1.00 75.44 O ATOM 15 ND2 ASN A 2 -0.322 5.533 -4.377 1.00 33.05 N ATOM 0 H ASN A 2 0.424 1.394 -3.007 1.00 73.00 H new ATOM 0 HA ASN A 2 -1.163 2.322 -5.227 1.00 65.15 H new ATOM 0 HB2 ASN A 2 1.506 3.056 -3.989 1.00 21.43 H new ATOM 0 HB3 ASN A 2 0.994 3.769 -5.505 1.00 21.43 H new ATOM 0 HD21 ASN A 2 -0.872 6.256 -3.913 1.00 33.05 H new ATOM 0 HD22 ASN A 2 0.138 5.733 -5.265 1.00 33.05 H new ATOM 22 N ALA A 3 0.014 1.504 -7.272 1.00 61.04 N ATOM 23 CA ALA A 3 0.571 0.855 -8.453 1.00 23.15 C ATOM 24 C ALA A 3 1.915 1.468 -8.834 1.00 14.14 C ATOM 25 O ALA A 3 2.802 0.779 -9.334 1.00 64.34 O ATOM 26 CB ALA A 3 -0.404 0.950 -9.617 1.00 24.32 C ATOM 0 H ALA A 3 -0.783 2.111 -7.461 1.00 61.04 H new ATOM 0 HA ALA A 3 0.735 -0.196 -8.216 1.00 23.15 H new ATOM 0 HB1 ALA A 3 0.025 0.461 -10.492 1.00 24.32 H new ATOM 0 HB2 ALA A 3 -1.339 0.459 -9.349 1.00 24.32 H new ATOM 0 HB3 ALA A 3 -0.597 1.998 -9.845 1.00 24.32 H new ATOM 32 N ALA A 4 2.056 2.768 -8.594 1.00 30.44 N ATOM 33 CA ALA A 4 3.292 3.473 -8.911 1.00 35.14 C ATOM 34 C ALA A 4 4.437 2.999 -8.023 1.00 65.22 C ATOM 35 O ALA A 4 5.573 2.861 -8.479 1.00 1.12 O ATOM 36 CB ALA A 4 3.095 4.974 -8.764 1.00 55.52 C ATOM 0 H ALA A 4 1.330 3.354 -8.181 1.00 30.44 H new ATOM 0 HA ALA A 4 3.553 3.251 -9.946 1.00 35.14 H new ATOM 0 HB1 ALA A 4 4.026 5.488 -9.004 1.00 55.52 H new ATOM 0 HB2 ALA A 4 2.311 5.306 -9.444 1.00 55.52 H new ATOM 0 HB3 ALA A 4 2.807 5.204 -7.738 1.00 55.52 H new ATOM 42 N CYS A 5 4.133 2.751 -6.754 1.00 0.03 N ATOM 43 CA CYS A 5 5.137 2.293 -5.801 1.00 44.42 C ATOM 44 C CYS A 5 5.710 0.943 -6.221 1.00 73.41 C ATOM 45 O CYS A 5 6.865 0.629 -5.933 1.00 72.22 O ATOM 46 CB CYS A 5 4.532 2.190 -4.400 1.00 31.20 C ATOM 47 SG CYS A 5 5.682 1.555 -3.138 1.00 61.21 S ATOM 0 H CYS A 5 3.198 2.860 -6.361 1.00 0.03 H new ATOM 0 HA CYS A 5 5.947 3.022 -5.786 1.00 44.42 H new ATOM 0 HB2 CYS A 5 4.182 3.176 -4.094 1.00 31.20 H new ATOM 0 HB3 CYS A 5 3.658 1.540 -4.440 1.00 31.20 H new ATOM 52 N VAL A 6 4.893 0.147 -6.904 1.00 70.41 N ATOM 53 CA VAL A 6 5.317 -1.170 -7.365 1.00 43.23 C ATOM 54 C VAL A 6 6.552 -1.069 -8.254 1.00 30.11 C ATOM 55 O VAL A 6 7.398 -1.964 -8.262 1.00 1.34 O ATOM 56 CB VAL A 6 4.194 -1.881 -8.144 1.00 5.41 C ATOM 57 CG1 VAL A 6 4.666 -3.239 -8.641 1.00 0.31 C ATOM 58 CG2 VAL A 6 2.953 -2.023 -7.277 1.00 12.23 C ATOM 0 H VAL A 6 3.934 0.391 -7.150 1.00 70.41 H new ATOM 0 HA VAL A 6 5.558 -1.754 -6.477 1.00 43.23 H new ATOM 0 HB VAL A 6 3.936 -1.274 -9.011 1.00 5.41 H new ATOM 0 HG11 VAL A 6 3.860 -3.726 -9.189 1.00 0.31 H new ATOM 0 HG12 VAL A 6 5.524 -3.107 -9.300 1.00 0.31 H new ATOM 0 HG13 VAL A 6 4.953 -3.858 -7.791 1.00 0.31 H new ATOM 0 HG21 VAL A 6 2.170 -2.527 -7.843 1.00 12.23 H new ATOM 0 HG22 VAL A 6 3.194 -2.609 -6.390 1.00 12.23 H new ATOM 0 HG23 VAL A 6 2.604 -1.035 -6.976 1.00 12.23 H new ATOM 68 N ILE A 7 6.649 0.025 -9.001 1.00 53.40 N ATOM 69 CA ILE A 7 7.781 0.244 -9.892 1.00 61.33 C ATOM 70 C ILE A 7 9.086 0.345 -9.109 1.00 73.31 C ATOM 71 O ILE A 7 10.151 -0.013 -9.609 1.00 23.42 O ATOM 72 CB ILE A 7 7.599 1.522 -10.731 1.00 51.34 C ATOM 73 CG1 ILE A 7 6.236 1.512 -11.426 1.00 52.52 C ATOM 74 CG2 ILE A 7 8.719 1.650 -11.753 1.00 22.33 C ATOM 75 CD1 ILE A 7 6.039 0.334 -12.354 1.00 33.24 C ATOM 0 H ILE A 7 5.957 0.774 -9.007 1.00 53.40 H new ATOM 0 HA ILE A 7 7.826 -0.616 -10.560 1.00 61.33 H new ATOM 0 HB ILE A 7 7.641 2.384 -10.065 1.00 51.34 H new ATOM 0 HG12 ILE A 7 5.452 1.503 -10.669 1.00 52.52 H new ATOM 0 HG13 ILE A 7 6.120 2.435 -11.994 1.00 52.52 H new ATOM 0 HG21 ILE A 7 8.576 2.558 -12.338 1.00 22.33 H new ATOM 0 HG22 ILE A 7 9.678 1.698 -11.238 1.00 22.33 H new ATOM 0 HG23 ILE A 7 8.707 0.785 -12.417 1.00 22.33 H new ATOM 0 HD11 ILE A 7 5.051 0.392 -12.811 1.00 33.24 H new ATOM 0 HD12 ILE A 7 6.801 0.353 -13.133 1.00 33.24 H new ATOM 0 HD13 ILE A 7 6.122 -0.593 -11.787 1.00 33.24 H new ATOM 87 N GLY A 8 8.993 0.834 -7.876 1.00 62.21 N ATOM 88 CA GLY A 8 10.173 0.972 -7.042 1.00 71.43 C ATOM 89 C GLY A 8 10.699 -0.365 -6.557 1.00 42.51 C ATOM 90 O GLY A 8 11.848 -0.468 -6.125 1.00 72.23 O ATOM 0 H GLY A 8 8.122 1.137 -7.440 1.00 62.21 H new ATOM 0 HA2 GLY A 8 10.954 1.484 -7.604 1.00 71.43 H new ATOM 0 HA3 GLY A 8 9.936 1.599 -6.183 1.00 71.43 H new ATOM 94 N CYS A 9 9.858 -1.391 -6.626 1.00 54.50 N ATOM 95 CA CYS A 9 10.243 -2.727 -6.188 1.00 54.24 C ATOM 96 C CYS A 9 10.852 -3.522 -7.340 1.00 0.43 C ATOM 97 O CYS A 9 11.560 -4.505 -7.122 1.00 31.41 O ATOM 98 CB CYS A 9 9.030 -3.471 -5.626 1.00 30.10 C ATOM 99 SG CYS A 9 8.004 -2.475 -4.497 1.00 23.21 S ATOM 0 H CYS A 9 8.904 -1.323 -6.981 1.00 54.50 H new ATOM 0 HA CYS A 9 10.993 -2.624 -5.404 1.00 54.24 H new ATOM 0 HB2 CYS A 9 8.411 -3.814 -6.455 1.00 30.10 H new ATOM 0 HB3 CYS A 9 9.375 -4.360 -5.098 1.00 30.10 H new ATOM 104 N ILE A 10 10.572 -3.088 -8.564 1.00 41.11 N ATOM 105 CA ILE A 10 11.094 -3.758 -9.749 1.00 54.30 C ATOM 106 C ILE A 10 12.618 -3.741 -9.764 1.00 3.41 C ATOM 107 O ILE A 10 13.261 -4.789 -9.753 1.00 25.30 O ATOM 108 CB ILE A 10 10.571 -3.103 -11.041 1.00 44.25 C ATOM 109 CG1 ILE A 10 9.042 -3.123 -11.067 1.00 54.12 C ATOM 110 CG2 ILE A 10 11.136 -3.815 -12.262 1.00 4.44 C ATOM 111 CD1 ILE A 10 8.449 -2.451 -12.286 1.00 71.31 C ATOM 0 H ILE A 10 9.987 -2.276 -8.761 1.00 41.11 H new ATOM 0 HA ILE A 10 10.746 -4.790 -9.708 1.00 54.30 H new ATOM 0 HB ILE A 10 10.902 -2.065 -11.064 1.00 44.25 H new ATOM 0 HG12 ILE A 10 8.700 -4.157 -11.030 1.00 54.12 H new ATOM 0 HG13 ILE A 10 8.665 -2.630 -10.171 1.00 54.12 H new ATOM 0 HG21 ILE A 10 10.757 -3.341 -13.167 1.00 4.44 H new ATOM 0 HG22 ILE A 10 12.224 -3.753 -12.248 1.00 4.44 H new ATOM 0 HG23 ILE A 10 10.832 -4.862 -12.246 1.00 4.44 H new ATOM 0 HD11 ILE A 10 7.361 -2.503 -12.237 1.00 71.31 H new ATOM 0 HD12 ILE A 10 8.761 -1.407 -12.314 1.00 71.31 H new ATOM 0 HD13 ILE A 10 8.796 -2.958 -13.186 1.00 71.31 H new ATOM 123 N GLY A 11 13.191 -2.541 -9.787 1.00 42.13 N ATOM 124 CA GLY A 11 14.636 -2.409 -9.801 1.00 64.24 C ATOM 125 C GLY A 11 15.087 -0.963 -9.752 1.00 2.21 C ATOM 126 O GLY A 11 15.806 -0.499 -10.637 1.00 24.02 O ATOM 0 H GLY A 11 12.680 -1.658 -9.796 1.00 42.13 H new ATOM 0 HA2 GLY A 11 15.055 -2.946 -8.950 1.00 64.24 H new ATOM 0 HA3 GLY A 11 15.032 -2.879 -10.701 1.00 64.24 H new ATOM 130 N SER A 12 14.663 -0.247 -8.715 1.00 75.33 N ATOM 131 CA SER A 12 15.023 1.157 -8.557 1.00 34.12 C ATOM 132 C SER A 12 16.358 1.297 -7.833 1.00 23.20 C ATOM 133 O SER A 12 17.325 1.825 -8.385 1.00 35.45 O ATOM 134 CB SER A 12 13.931 1.901 -7.785 1.00 41.24 C ATOM 135 OG SER A 12 13.704 1.305 -6.520 1.00 73.32 O ATOM 0 H SER A 12 14.070 -0.616 -7.972 1.00 75.33 H new ATOM 0 HA SER A 12 15.120 1.596 -9.550 1.00 34.12 H new ATOM 0 HB2 SER A 12 14.221 2.943 -7.652 1.00 41.24 H new ATOM 0 HB3 SER A 12 13.007 1.898 -8.363 1.00 41.24 H new ATOM 0 HG SER A 12 13.089 0.549 -6.620 1.00 73.32 H new ATOM 141 N CYS A 13 16.405 0.820 -6.594 1.00 1.15 N ATOM 142 CA CYS A 13 17.621 0.891 -5.792 1.00 15.23 C ATOM 143 C CYS A 13 18.806 0.295 -6.546 1.00 54.21 C ATOM 144 O CYS A 13 19.908 0.842 -6.523 1.00 65.32 O ATOM 145 CB CYS A 13 17.425 0.156 -4.464 1.00 73.35 C ATOM 146 SG CYS A 13 16.721 -1.516 -4.637 1.00 41.34 S ATOM 0 H CYS A 13 15.615 0.380 -6.123 1.00 1.15 H new ATOM 0 HA CYS A 13 17.833 1.941 -5.591 1.00 15.23 H new ATOM 0 HB2 CYS A 13 18.387 0.083 -3.956 1.00 73.35 H new ATOM 0 HB3 CYS A 13 16.771 0.750 -3.825 1.00 73.35 H new ATOM 151 N VAL A 14 18.569 -0.829 -7.215 1.00 24.24 N ATOM 152 CA VAL A 14 19.616 -1.499 -7.977 1.00 72.33 C ATOM 153 C VAL A 14 20.305 -0.531 -8.932 1.00 63.43 C ATOM 154 O VAL A 14 21.513 -0.620 -9.157 1.00 73.12 O ATOM 155 CB VAL A 14 19.051 -2.684 -8.784 1.00 24.14 C ATOM 156 CG1 VAL A 14 17.979 -2.209 -9.752 1.00 42.31 C ATOM 157 CG2 VAL A 14 20.168 -3.405 -9.524 1.00 3.35 C ATOM 0 H VAL A 14 17.662 -1.294 -7.245 1.00 24.24 H new ATOM 0 HA VAL A 14 20.343 -1.873 -7.256 1.00 72.33 H new ATOM 0 HB VAL A 14 18.592 -3.388 -8.090 1.00 24.14 H new ATOM 0 HG11 VAL A 14 17.592 -3.060 -10.313 1.00 42.31 H new ATOM 0 HG12 VAL A 14 17.167 -1.742 -9.195 1.00 42.31 H new ATOM 0 HG13 VAL A 14 18.408 -1.484 -10.443 1.00 42.31 H new ATOM 0 HG21 VAL A 14 19.751 -4.239 -10.089 1.00 3.35 H new ATOM 0 HG22 VAL A 14 20.658 -2.712 -10.208 1.00 3.35 H new ATOM 0 HG23 VAL A 14 20.897 -3.781 -8.806 1.00 3.35 H new ATOM 167 N ILE A 15 19.531 0.392 -9.491 1.00 13.41 N ATOM 168 CA ILE A 15 20.067 1.378 -10.421 1.00 5.44 C ATOM 169 C ILE A 15 20.991 2.360 -9.708 1.00 2.31 C ATOM 170 O ILE A 15 21.999 2.797 -10.265 1.00 34.43 O ATOM 171 CB ILE A 15 18.942 2.164 -11.119 1.00 43.25 C ATOM 172 CG1 ILE A 15 18.018 1.209 -11.877 1.00 33.13 C ATOM 173 CG2 ILE A 15 19.529 3.202 -12.064 1.00 42.23 C ATOM 174 CD1 ILE A 15 16.666 1.806 -12.201 1.00 1.15 C ATOM 0 H ILE A 15 18.530 0.478 -9.316 1.00 13.41 H new ATOM 0 HA ILE A 15 20.634 0.828 -11.172 1.00 5.44 H new ATOM 0 HB ILE A 15 18.356 2.682 -10.360 1.00 43.25 H new ATOM 0 HG12 ILE A 15 18.504 0.906 -12.804 1.00 33.13 H new ATOM 0 HG13 ILE A 15 17.875 0.307 -11.283 1.00 33.13 H new ATOM 0 HG21 ILE A 15 18.721 3.750 -12.550 1.00 42.23 H new ATOM 0 HG22 ILE A 15 20.151 3.897 -11.500 1.00 42.23 H new ATOM 0 HG23 ILE A 15 20.136 2.704 -12.820 1.00 42.23 H new ATOM 0 HD11 ILE A 15 16.064 1.073 -12.738 1.00 1.15 H new ATOM 0 HD12 ILE A 15 16.160 2.084 -11.276 1.00 1.15 H new ATOM 0 HD13 ILE A 15 16.799 2.692 -12.822 1.00 1.15 H new ATOM 186 N SER A 16 20.642 2.703 -8.472 1.00 33.40 N ATOM 187 CA SER A 16 21.438 3.635 -7.683 1.00 23.32 C ATOM 188 C SER A 16 22.313 2.888 -6.681 1.00 4.15 C ATOM 189 O SER A 16 22.770 3.461 -5.692 1.00 44.43 O ATOM 190 CB SER A 16 20.528 4.621 -6.947 1.00 64.45 C ATOM 191 OG SER A 16 21.288 5.589 -6.246 1.00 12.44 O ATOM 0 H SER A 16 19.813 2.349 -7.995 1.00 33.40 H new ATOM 0 HA SER A 16 22.085 4.188 -8.364 1.00 23.32 H new ATOM 0 HB2 SER A 16 19.871 5.117 -7.661 1.00 64.45 H new ATOM 0 HB3 SER A 16 19.889 4.080 -6.249 1.00 64.45 H new ATOM 0 HG SER A 16 22.066 5.159 -5.834 1.00 12.44 H new ATOM 197 N GLU A 17 22.542 1.605 -6.944 1.00 54.20 N ATOM 198 CA GLU A 17 23.361 0.779 -6.065 1.00 10.52 C ATOM 199 C GLU A 17 22.911 0.917 -4.613 1.00 54.23 C ATOM 200 O GLU A 17 23.712 1.215 -3.729 1.00 21.22 O ATOM 201 CB GLU A 17 24.836 1.168 -6.192 1.00 35.12 C ATOM 202 CG GLU A 17 25.338 1.190 -7.626 1.00 31.34 C ATOM 203 CD GLU A 17 25.471 -0.200 -8.218 1.00 42.33 C ATOM 204 OE1 GLU A 17 26.152 -1.045 -7.602 1.00 22.52 O ATOM 205 OE2 GLU A 17 24.894 -0.441 -9.299 1.00 53.21 O ATOM 0 H GLU A 17 22.172 1.115 -7.759 1.00 54.20 H new ATOM 0 HA GLU A 17 23.239 -0.261 -6.368 1.00 10.52 H new ATOM 0 HB2 GLU A 17 24.983 2.153 -5.749 1.00 35.12 H new ATOM 0 HB3 GLU A 17 25.439 0.467 -5.615 1.00 35.12 H new ATOM 0 HG2 GLU A 17 24.654 1.778 -8.238 1.00 31.34 H new ATOM 0 HG3 GLU A 17 26.306 1.690 -7.661 1.00 31.34 H new ATOM 212 N GLY A 18 21.620 0.699 -4.377 1.00 24.22 N ATOM 213 CA GLY A 18 21.085 0.804 -3.032 1.00 73.21 C ATOM 214 C GLY A 18 21.517 -0.346 -2.144 1.00 71.34 C ATOM 215 O GLY A 18 22.280 -1.214 -2.570 1.00 32.34 O ATOM 0 H GLY A 18 20.936 0.452 -5.093 1.00 24.22 H new ATOM 0 HA2 GLY A 18 21.411 1.744 -2.587 1.00 73.21 H new ATOM 0 HA3 GLY A 18 19.996 0.834 -3.079 1.00 73.21 H new ATOM 219 N ILE A 19 21.030 -0.352 -0.908 1.00 24.50 N ATOM 220 CA ILE A 19 21.372 -1.404 0.042 1.00 71.35 C ATOM 221 C ILE A 19 20.687 -2.717 -0.323 1.00 31.14 C ATOM 222 O ILE A 19 21.305 -3.781 -0.294 1.00 53.42 O ATOM 223 CB ILE A 19 20.979 -1.015 1.479 1.00 51.42 C ATOM 224 CG1 ILE A 19 21.657 0.298 1.878 1.00 34.20 C ATOM 225 CG2 ILE A 19 21.351 -2.126 2.449 1.00 13.33 C ATOM 226 CD1 ILE A 19 20.802 1.520 1.627 1.00 52.24 C ATOM 0 H ILE A 19 20.398 0.359 -0.541 1.00 24.50 H new ATOM 0 HA ILE A 19 22.453 -1.534 -0.007 1.00 71.35 H new ATOM 0 HB ILE A 19 19.899 -0.872 1.519 1.00 51.42 H new ATOM 0 HG12 ILE A 19 21.916 0.257 2.936 1.00 34.20 H new ATOM 0 HG13 ILE A 19 22.591 0.398 1.325 1.00 34.20 H new ATOM 0 HG21 ILE A 19 21.067 -1.836 3.461 1.00 13.33 H new ATOM 0 HG22 ILE A 19 20.827 -3.041 2.173 1.00 13.33 H new ATOM 0 HG23 ILE A 19 22.427 -2.298 2.410 1.00 13.33 H new ATOM 0 HD11 ILE A 19 21.346 2.414 1.933 1.00 52.24 H new ATOM 0 HD12 ILE A 19 20.564 1.586 0.565 1.00 52.24 H new ATOM 0 HD13 ILE A 19 19.879 1.442 2.201 1.00 52.24 H new ATOM 238 N GLY A 20 19.405 -2.634 -0.667 1.00 22.33 N ATOM 239 CA GLY A 20 18.657 -3.823 -1.034 1.00 2.45 C ATOM 240 C GLY A 20 17.581 -3.536 -2.061 1.00 54.33 C ATOM 241 O GLY A 20 16.469 -3.140 -1.712 1.00 11.44 O ATOM 0 H GLY A 20 18.871 -1.765 -0.698 1.00 22.33 H new ATOM 0 HA2 GLY A 20 19.343 -4.572 -1.430 1.00 2.45 H new ATOM 0 HA3 GLY A 20 18.199 -4.250 -0.142 1.00 2.45 H new ATOM 245 N SER A 21 17.911 -3.734 -3.333 1.00 60.44 N ATOM 246 CA SER A 21 16.965 -3.489 -4.416 1.00 64.10 C ATOM 247 C SER A 21 15.668 -4.259 -4.189 1.00 11.32 C ATOM 248 O SER A 21 14.575 -3.741 -4.424 1.00 45.45 O ATOM 249 CB SER A 21 17.580 -3.889 -5.759 1.00 2.42 C ATOM 250 OG SER A 21 16.652 -3.718 -6.816 1.00 12.33 O ATOM 0 H SER A 21 18.826 -4.063 -3.639 1.00 60.44 H new ATOM 0 HA SER A 21 16.737 -2.423 -4.432 1.00 64.10 H new ATOM 0 HB2 SER A 21 18.468 -3.287 -5.950 1.00 2.42 H new ATOM 0 HB3 SER A 21 17.903 -4.929 -5.719 1.00 2.42 H new ATOM 0 HG SER A 21 16.243 -2.830 -6.752 1.00 12.33 H new ATOM 255 N LEU A 22 15.796 -5.499 -3.729 1.00 53.54 N ATOM 256 CA LEU A 22 14.634 -6.342 -3.469 1.00 50.25 C ATOM 257 C LEU A 22 13.711 -5.695 -2.442 1.00 31.24 C ATOM 258 O LEU A 22 12.525 -6.018 -2.367 1.00 2.24 O ATOM 259 CB LEU A 22 15.079 -7.720 -2.977 1.00 3.45 C ATOM 260 CG LEU A 22 16.038 -8.482 -3.891 1.00 65.13 C ATOM 261 CD1 LEU A 22 16.430 -9.811 -3.265 1.00 21.41 C ATOM 262 CD2 LEU A 22 15.410 -8.700 -5.260 1.00 41.10 C ATOM 0 H LEU A 22 16.692 -5.943 -3.528 1.00 53.54 H new ATOM 0 HA LEU A 22 14.083 -6.457 -4.402 1.00 50.25 H new ATOM 0 HB2 LEU A 22 15.555 -7.600 -2.004 1.00 3.45 H new ATOM 0 HB3 LEU A 22 14.191 -8.333 -2.824 1.00 3.45 H new ATOM 0 HG LEU A 22 16.940 -7.884 -4.018 1.00 65.13 H new ATOM 0 HD11 LEU A 22 17.113 -10.339 -3.930 1.00 21.41 H new ATOM 0 HD12 LEU A 22 16.921 -9.632 -2.309 1.00 21.41 H new ATOM 0 HD13 LEU A 22 15.537 -10.416 -3.107 1.00 21.41 H new ATOM 0 HD21 LEU A 22 16.107 -9.244 -5.898 1.00 41.10 H new ATOM 0 HD22 LEU A 22 14.492 -9.277 -5.151 1.00 41.10 H new ATOM 0 HD23 LEU A 22 15.181 -7.735 -5.713 1.00 41.10 H new ATOM 274 N VAL A 23 14.262 -4.779 -1.652 1.00 43.22 N ATOM 275 CA VAL A 23 13.488 -4.084 -0.631 1.00 0.12 C ATOM 276 C VAL A 23 12.724 -2.906 -1.226 1.00 63.53 C ATOM 277 O VAL A 23 11.932 -2.258 -0.544 1.00 70.12 O ATOM 278 CB VAL A 23 14.391 -3.573 0.507 1.00 3.14 C ATOM 279 CG1 VAL A 23 13.552 -3.102 1.685 1.00 13.01 C ATOM 280 CG2 VAL A 23 15.369 -4.656 0.938 1.00 11.22 C ATOM 0 H VAL A 23 15.242 -4.501 -1.700 1.00 43.22 H new ATOM 0 HA VAL A 23 12.779 -4.806 -0.226 1.00 0.12 H new ATOM 0 HB VAL A 23 14.965 -2.723 0.138 1.00 3.14 H new ATOM 0 HG11 VAL A 23 14.208 -2.745 2.479 1.00 13.01 H new ATOM 0 HG12 VAL A 23 12.896 -2.293 1.364 1.00 13.01 H new ATOM 0 HG13 VAL A 23 12.950 -3.931 2.057 1.00 13.01 H new ATOM 0 HG21 VAL A 23 15.999 -4.278 1.743 1.00 11.22 H new ATOM 0 HG22 VAL A 23 14.816 -5.527 1.289 1.00 11.22 H new ATOM 0 HG23 VAL A 23 15.994 -4.940 0.091 1.00 11.22 H new ATOM 290 N GLY A 24 12.968 -2.636 -2.505 1.00 42.41 N ATOM 291 CA GLY A 24 12.295 -1.536 -3.172 1.00 23.31 C ATOM 292 C GLY A 24 10.791 -1.584 -2.994 1.00 12.45 C ATOM 293 O GLY A 24 10.131 -0.545 -2.940 1.00 33.30 O ATOM 0 H GLY A 24 13.619 -3.159 -3.091 1.00 42.41 H new ATOM 0 HA2 GLY A 24 12.674 -0.592 -2.781 1.00 23.31 H new ATOM 0 HA3 GLY A 24 12.533 -1.560 -4.235 1.00 23.31 H new ATOM 297 N THR A 25 10.245 -2.792 -2.903 1.00 32.43 N ATOM 298 CA THR A 25 8.809 -2.972 -2.732 1.00 55.54 C ATOM 299 C THR A 25 8.282 -2.126 -1.578 1.00 61.41 C ATOM 300 O THR A 25 7.178 -1.588 -1.644 1.00 54.21 O ATOM 301 CB THR A 25 8.453 -4.448 -2.476 1.00 71.24 C ATOM 302 OG1 THR A 25 7.109 -4.552 -1.994 1.00 54.11 O ATOM 303 CG2 THR A 25 9.408 -5.068 -1.468 1.00 2.24 C ATOM 0 H THR A 25 10.776 -3.662 -2.945 1.00 32.43 H new ATOM 0 HA THR A 25 8.338 -2.649 -3.660 1.00 55.54 H new ATOM 0 HB THR A 25 8.543 -4.989 -3.418 1.00 71.24 H new ATOM 0 HG1 THR A 25 6.890 -5.494 -1.835 1.00 54.11 H new ATOM 0 HG21 THR A 25 9.137 -6.111 -1.303 1.00 2.24 H new ATOM 0 HG22 THR A 25 10.427 -5.014 -1.851 1.00 2.24 H new ATOM 0 HG23 THR A 25 9.346 -4.524 -0.526 1.00 2.24 H new ATOM 310 N ALA A 26 9.080 -2.014 -0.521 1.00 50.13 N ATOM 311 CA ALA A 26 8.695 -1.231 0.647 1.00 70.53 C ATOM 312 C ALA A 26 8.988 0.250 0.436 1.00 54.22 C ATOM 313 O ALA A 26 8.320 1.113 1.008 1.00 63.55 O ATOM 314 CB ALA A 26 9.416 -1.743 1.885 1.00 13.34 C ATOM 0 H ALA A 26 9.997 -2.455 -0.450 1.00 50.13 H new ATOM 0 HA ALA A 26 7.621 -1.344 0.792 1.00 70.53 H new ATOM 0 HB1 ALA A 26 9.120 -1.150 2.750 1.00 13.34 H new ATOM 0 HB2 ALA A 26 9.153 -2.787 2.054 1.00 13.34 H new ATOM 0 HB3 ALA A 26 10.493 -1.659 1.739 1.00 13.34 H new ATOM 320 N PHE A 27 9.990 0.539 -0.388 1.00 14.22 N ATOM 321 CA PHE A 27 10.372 1.917 -0.673 1.00 13.43 C ATOM 322 C PHE A 27 9.166 2.732 -1.134 1.00 25.31 C ATOM 323 O PHE A 27 9.022 3.903 -0.783 1.00 2.23 O ATOM 324 CB PHE A 27 11.466 1.955 -1.741 1.00 40.04 C ATOM 325 CG PHE A 27 12.359 3.158 -1.642 1.00 44.45 C ATOM 326 CD1 PHE A 27 13.391 3.198 -0.718 1.00 61.34 C ATOM 327 CD2 PHE A 27 12.167 4.251 -2.473 1.00 61.52 C ATOM 328 CE1 PHE A 27 14.215 4.303 -0.625 1.00 43.40 C ATOM 329 CE2 PHE A 27 12.988 5.359 -2.385 1.00 23.43 C ATOM 330 CZ PHE A 27 14.013 5.386 -1.459 1.00 32.33 C ATOM 0 H PHE A 27 10.552 -0.163 -0.870 1.00 14.22 H new ATOM 0 HA PHE A 27 10.756 2.358 0.246 1.00 13.43 H new ATOM 0 HB2 PHE A 27 12.074 1.054 -1.659 1.00 40.04 H new ATOM 0 HB3 PHE A 27 11.001 1.938 -2.727 1.00 40.04 H new ATOM 0 HD1 PHE A 27 13.553 2.355 -0.063 1.00 61.34 H new ATOM 0 HD2 PHE A 27 11.366 4.236 -3.198 1.00 61.52 H new ATOM 0 HE1 PHE A 27 15.016 4.320 0.099 1.00 43.40 H new ATOM 0 HE2 PHE A 27 12.829 6.203 -3.040 1.00 23.43 H new ATOM 0 HZ PHE A 27 14.655 6.252 -1.387 1.00 32.33 H new HETATM 340 N DTH A 28 8.302 2.103 -1.924 1.00 62.35 N HETATM 341 CA DTH A 28 7.109 2.767 -2.434 1.00 63.21 C HETATM 342 CB DTH A 28 7.464 3.811 -3.510 1.00 12.15 C HETATM 343 CG2 DTH A 28 8.468 3.246 -4.503 1.00 30.24 C HETATM 344 OG1 DTH A 28 8.004 4.985 -2.893 1.00 42.20 O HETATM 345 C DTH A 28 6.339 3.452 -1.311 1.00 62.00 C HETATM 346 O DTH A 28 5.764 4.524 -1.503 1.00 11.11 O HETATM 0 HG23 DTH A 28 9.379 2.961 -3.977 1.00 30.24 H new HETATM 0 HG22 DTH A 28 8.042 2.370 -4.992 1.00 30.24 H new HETATM 0 HG21 DTH A 28 8.703 4.002 -5.253 1.00 30.24 H new HETATM 0 HG1 DTH A 28 8.693 4.727 -2.246 1.00 42.20 H new HETATM 0 HB DTH A 28 6.552 4.070 -4.048 1.00 12.15 H new ATOM 353 N LEU A 29 6.331 2.827 -0.139 1.00 2.12 N ATOM 354 CA LEU A 29 5.630 3.377 1.017 1.00 64.15 C ATOM 355 C LEU A 29 6.575 3.531 2.204 1.00 43.11 C ATOM 356 O LEU A 29 6.154 3.469 3.358 1.00 53.30 O ATOM 357 CB LEU A 29 4.454 2.477 1.400 1.00 40.32 C ATOM 358 CG LEU A 29 4.768 0.988 1.547 1.00 40.10 C ATOM 359 CD1 LEU A 29 5.327 0.695 2.930 1.00 24.34 C ATOM 360 CD2 LEU A 29 3.524 0.152 1.285 1.00 52.25 C ATOM 0 H LEU A 29 6.802 1.939 0.036 1.00 2.12 H new ATOM 0 HA LEU A 29 5.252 4.363 0.747 1.00 64.15 H new ATOM 0 HB2 LEU A 29 4.040 2.835 2.343 1.00 40.32 H new ATOM 0 HB3 LEU A 29 3.675 2.591 0.646 1.00 40.32 H new ATOM 0 HG LEU A 29 5.523 0.721 0.808 1.00 40.10 H new ATOM 0 HD11 LEU A 29 5.545 -0.370 3.016 1.00 24.34 H new ATOM 0 HD12 LEU A 29 6.243 1.266 3.081 1.00 24.34 H new ATOM 0 HD13 LEU A 29 4.595 0.978 3.686 1.00 24.34 H new ATOM 0 HD21 LEU A 29 3.766 -0.905 1.394 1.00 52.25 H new ATOM 0 HD22 LEU A 29 2.747 0.422 2.000 1.00 52.25 H new ATOM 0 HD23 LEU A 29 3.166 0.340 0.273 1.00 52.25 H new ATOM 372 N GLY A 30 7.856 3.735 1.912 1.00 65.42 N ATOM 373 CA GLY A 30 8.841 3.897 2.966 1.00 71.23 C ATOM 374 C GLY A 30 10.263 3.860 2.442 1.00 53.25 C ATOM 375 O GLY A 30 11.046 4.777 2.689 1.00 63.30 O ATOM 0 H GLY A 30 8.229 3.791 0.964 1.00 65.42 H new ATOM 0 HA2 GLY A 30 8.670 4.845 3.476 1.00 71.23 H new ATOM 0 HA3 GLY A 30 8.709 3.108 3.706 1.00 71.23 H new TER 379 GLY A 30