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= 0.156 K(o=0.16,f=-4!) USER MOD Single : A 12 SER OG : rot 150:sc=-0.00527 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 40:sc= 0.246 USER MOD Single : A 25 THR OG1 : rot -88:sc= 0.288 USER MOD Single : A 28 DTH OG1 : rot 46:sc= 0.737 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.330 0.000 0.000 1.00 13.00 N ATOM 2 CA GLY A 1 2.071 0.001 -1.247 1.00 45.03 C ATOM 3 C GLY A 1 1.164 0.006 -2.462 1.00 1.55 C ATOM 4 O GLY A 1 0.447 -0.961 -2.713 1.00 15.34 O ATOM 0 H1 GLY A 1 1.995 -0.003 0.799 1.00 13.00 H new ATOM 0 H2 GLY A 1 0.733 0.850 0.050 1.00 13.00 H new ATOM 0 H3 GLY A 1 0.729 -0.848 0.046 1.00 13.00 H new ATOM 0 HA2 GLY A 1 2.721 0.876 -1.279 1.00 45.03 H new ATOM 0 HA3 GLY A 1 2.716 -0.877 -1.283 1.00 45.03 H new ATOM 8 N ASN A 2 1.195 1.100 -3.216 1.00 54.12 N ATOM 9 CA ASN A 2 0.366 1.228 -4.410 1.00 4.42 C ATOM 10 C ASN A 2 0.965 0.445 -5.574 1.00 30.20 C ATOM 11 O ASN A 2 2.100 -0.024 -5.501 1.00 63.41 O ATOM 12 CB ASN A 2 0.216 2.701 -4.796 1.00 0.34 C ATOM 13 CG ASN A 2 -1.063 2.970 -5.565 1.00 32.25 C ATOM 14 OD1 ASN A 2 -1.887 2.075 -5.753 1.00 30.43 O ATOM 15 ND2 ASN A 2 -1.235 4.208 -6.013 1.00 63.25 N ATOM 0 H ASN A 2 1.784 1.910 -3.022 1.00 54.12 H new ATOM 0 HA ASN A 2 -0.618 0.816 -4.185 1.00 4.42 H new ATOM 0 HB2 ASN A 2 0.230 3.313 -3.894 1.00 0.34 H new ATOM 0 HB3 ASN A 2 1.071 3.004 -5.401 1.00 0.34 H new ATOM 0 HD21 ASN A 2 -2.077 4.449 -6.536 1.00 63.25 H new ATOM 0 HD22 ASN A 2 -0.525 4.918 -5.834 1.00 63.25 H new ATOM 22 N ALA A 3 0.193 0.308 -6.647 1.00 40.11 N ATOM 23 CA ALA A 3 0.647 -0.416 -7.828 1.00 5.12 C ATOM 24 C ALA A 3 1.803 0.311 -8.506 1.00 44.14 C ATOM 25 O ALA A 3 2.625 -0.306 -9.184 1.00 52.20 O ATOM 26 CB ALA A 3 -0.503 -0.608 -8.804 1.00 74.52 C ATOM 0 H ALA A 3 -0.750 0.689 -6.723 1.00 40.11 H new ATOM 0 HA ALA A 3 1.005 -1.395 -7.509 1.00 5.12 H new ATOM 0 HB1 ALA A 3 -0.149 -1.150 -9.681 1.00 74.52 H new ATOM 0 HB2 ALA A 3 -1.298 -1.177 -8.322 1.00 74.52 H new ATOM 0 HB3 ALA A 3 -0.887 0.365 -9.110 1.00 74.52 H new ATOM 32 N ALA A 4 1.860 1.626 -8.320 1.00 64.22 N ATOM 33 CA ALA A 4 2.917 2.436 -8.914 1.00 13.34 C ATOM 34 C ALA A 4 4.272 2.108 -8.297 1.00 43.11 C ATOM 35 O ALA A 4 5.286 2.052 -8.995 1.00 34.55 O ATOM 36 CB ALA A 4 2.603 3.916 -8.747 1.00 62.21 C ATOM 0 H ALA A 4 1.187 2.153 -7.763 1.00 64.22 H new ATOM 0 HA ALA A 4 2.966 2.203 -9.978 1.00 13.34 H new ATOM 0 HB1 ALA A 4 3.400 4.510 -9.195 1.00 62.21 H new ATOM 0 HB2 ALA A 4 1.659 4.145 -9.240 1.00 62.21 H new ATOM 0 HB3 ALA A 4 2.525 4.154 -7.686 1.00 62.21 H new ATOM 42 N CYS A 5 4.284 1.893 -6.986 1.00 4.21 N ATOM 43 CA CYS A 5 5.516 1.572 -6.274 1.00 74.25 C ATOM 44 C CYS A 5 6.112 0.263 -6.784 1.00 24.01 C ATOM 45 O CYS A 5 7.328 0.138 -6.930 1.00 23.31 O ATOM 46 CB CYS A 5 5.250 1.473 -4.771 1.00 74.31 C ATOM 47 SG CYS A 5 6.756 1.334 -3.757 1.00 5.11 S ATOM 0 H CYS A 5 3.454 1.935 -6.394 1.00 4.21 H new ATOM 0 HA CYS A 5 6.232 2.373 -6.457 1.00 74.25 H new ATOM 0 HB2 CYS A 5 4.691 2.353 -4.453 1.00 74.31 H new ATOM 0 HB3 CYS A 5 4.616 0.607 -4.581 1.00 74.31 H new ATOM 52 N VAL A 6 5.248 -0.710 -7.053 1.00 73.12 N ATOM 53 CA VAL A 6 5.688 -2.009 -7.548 1.00 21.04 C ATOM 54 C VAL A 6 6.505 -1.862 -8.826 1.00 63.12 C ATOM 55 O VAL A 6 7.547 -2.500 -8.986 1.00 14.31 O ATOM 56 CB VAL A 6 4.492 -2.941 -7.820 1.00 3.20 C ATOM 57 CG1 VAL A 6 4.971 -4.282 -8.355 1.00 0.12 C ATOM 58 CG2 VAL A 6 3.663 -3.126 -6.558 1.00 4.01 C ATOM 0 H VAL A 6 4.238 -0.623 -6.936 1.00 73.12 H new ATOM 0 HA VAL A 6 6.312 -2.449 -6.770 1.00 21.04 H new ATOM 0 HB VAL A 6 3.859 -2.480 -8.578 1.00 3.20 H new ATOM 0 HG11 VAL A 6 4.112 -4.927 -8.541 1.00 0.12 H new ATOM 0 HG12 VAL A 6 5.518 -4.128 -9.285 1.00 0.12 H new ATOM 0 HG13 VAL A 6 5.626 -4.753 -7.622 1.00 0.12 H new ATOM 0 HG21 VAL A 6 2.822 -3.787 -6.769 1.00 4.01 H new ATOM 0 HG22 VAL A 6 4.283 -3.565 -5.776 1.00 4.01 H new ATOM 0 HG23 VAL A 6 3.289 -2.158 -6.223 1.00 4.01 H new ATOM 68 N ILE A 7 6.027 -1.018 -9.734 1.00 11.22 N ATOM 69 CA ILE A 7 6.714 -0.786 -10.998 1.00 43.10 C ATOM 70 C ILE A 7 8.053 -0.091 -10.776 1.00 42.53 C ATOM 71 O ILE A 7 9.034 -0.375 -11.463 1.00 14.11 O ATOM 72 CB ILE A 7 5.859 0.065 -11.956 1.00 24.40 C ATOM 73 CG1 ILE A 7 4.514 -0.617 -12.216 1.00 24.13 C ATOM 74 CG2 ILE A 7 6.602 0.298 -13.263 1.00 41.10 C ATOM 75 CD1 ILE A 7 3.504 0.279 -12.897 1.00 43.22 C ATOM 0 H ILE A 7 5.166 -0.483 -9.618 1.00 11.22 H new ATOM 0 HA ILE A 7 6.885 -1.764 -11.448 1.00 43.10 H new ATOM 0 HB ILE A 7 5.671 1.032 -11.490 1.00 24.40 H new ATOM 0 HG12 ILE A 7 4.677 -1.501 -12.832 1.00 24.13 H new ATOM 0 HG13 ILE A 7 4.101 -0.961 -11.268 1.00 24.13 H new ATOM 0 HG21 ILE A 7 5.985 0.901 -13.930 1.00 41.10 H new ATOM 0 HG22 ILE A 7 7.537 0.821 -13.062 1.00 41.10 H new ATOM 0 HG23 ILE A 7 6.817 -0.661 -13.735 1.00 41.10 H new ATOM 0 HD11 ILE A 7 2.575 -0.270 -13.050 1.00 43.22 H new ATOM 0 HD12 ILE A 7 3.312 1.151 -12.272 1.00 43.22 H new ATOM 0 HD13 ILE A 7 3.897 0.603 -13.861 1.00 43.22 H new ATOM 87 N GLY A 8 8.087 0.822 -9.810 1.00 41.30 N ATOM 88 CA GLY A 8 9.311 1.543 -9.513 1.00 41.22 C ATOM 89 C GLY A 8 10.356 0.665 -8.853 1.00 53.14 C ATOM 90 O GLY A 8 11.547 0.777 -9.146 1.00 14.43 O ATOM 0 H GLY A 8 7.289 1.075 -9.228 1.00 41.30 H new ATOM 0 HA2 GLY A 8 9.718 1.956 -10.436 1.00 41.22 H new ATOM 0 HA3 GLY A 8 9.083 2.385 -8.860 1.00 41.22 H new ATOM 94 N CYS A 9 9.910 -0.211 -7.959 1.00 65.11 N ATOM 95 CA CYS A 9 10.815 -1.111 -7.254 1.00 12.05 C ATOM 96 C CYS A 9 11.637 -1.937 -8.238 1.00 23.51 C ATOM 97 O CYS A 9 12.742 -2.380 -7.921 1.00 72.30 O ATOM 98 CB CYS A 9 10.025 -2.038 -6.327 1.00 63.12 C ATOM 99 SG CYS A 9 9.800 -1.388 -4.640 1.00 62.04 S ATOM 0 H CYS A 9 8.928 -0.317 -7.706 1.00 65.11 H new ATOM 0 HA CYS A 9 11.497 -0.506 -6.657 1.00 12.05 H new ATOM 0 HB2 CYS A 9 9.045 -2.225 -6.767 1.00 63.12 H new ATOM 0 HB3 CYS A 9 10.537 -2.999 -6.269 1.00 63.12 H new ATOM 104 N ILE A 10 11.091 -2.141 -9.432 1.00 43.51 N ATOM 105 CA ILE A 10 11.775 -2.912 -10.463 1.00 33.13 C ATOM 106 C ILE A 10 13.099 -2.262 -10.849 1.00 53.31 C ATOM 107 O ILE A 10 14.039 -2.940 -11.261 1.00 31.25 O ATOM 108 CB ILE A 10 10.903 -3.064 -11.723 1.00 40.33 C ATOM 109 CG1 ILE A 10 9.571 -3.730 -11.372 1.00 2.11 C ATOM 110 CG2 ILE A 10 11.640 -3.868 -12.784 1.00 24.15 C ATOM 111 CD1 ILE A 10 8.559 -3.688 -12.496 1.00 4.35 C ATOM 0 H ILE A 10 10.177 -1.783 -9.709 1.00 43.51 H new ATOM 0 HA ILE A 10 11.968 -3.899 -10.043 1.00 33.13 H new ATOM 0 HB ILE A 10 10.696 -2.072 -12.125 1.00 40.33 H new ATOM 0 HG12 ILE A 10 9.755 -4.769 -11.098 1.00 2.11 H new ATOM 0 HG13 ILE A 10 9.149 -3.239 -10.495 1.00 2.11 H new ATOM 0 HG21 ILE A 10 11.010 -3.967 -13.668 1.00 24.15 H new ATOM 0 HG22 ILE A 10 12.564 -3.356 -13.052 1.00 24.15 H new ATOM 0 HG23 ILE A 10 11.874 -4.858 -12.393 1.00 24.15 H new ATOM 0 HD11 ILE A 10 7.640 -4.178 -12.176 1.00 4.35 H new ATOM 0 HD12 ILE A 10 8.346 -2.651 -12.755 1.00 4.35 H new ATOM 0 HD13 ILE A 10 8.961 -4.205 -13.367 1.00 4.35 H new ATOM 123 N GLY A 11 13.166 -0.941 -10.712 1.00 15.22 N ATOM 124 CA GLY A 11 14.379 -0.220 -11.049 1.00 23.40 C ATOM 125 C GLY A 11 14.829 0.709 -9.939 1.00 50.24 C ATOM 126 O GLY A 11 15.606 1.635 -10.173 1.00 12.13 O ATOM 0 H GLY A 11 12.401 -0.357 -10.373 1.00 15.22 H new ATOM 0 HA2 GLY A 11 15.174 -0.934 -11.266 1.00 23.40 H new ATOM 0 HA3 GLY A 11 14.213 0.358 -11.958 1.00 23.40 H new ATOM 130 N SER A 12 14.338 0.464 -8.729 1.00 25.24 N ATOM 131 CA SER A 12 14.690 1.290 -7.579 1.00 63.35 C ATOM 132 C SER A 12 15.984 0.801 -6.935 1.00 50.00 C ATOM 133 O SER A 12 16.794 1.597 -6.460 1.00 44.43 O ATOM 134 CB SER A 12 13.558 1.278 -6.550 1.00 63.44 C ATOM 135 OG SER A 12 13.719 0.214 -5.628 1.00 73.32 O ATOM 0 H SER A 12 13.695 -0.300 -8.519 1.00 25.24 H new ATOM 0 HA SER A 12 14.842 2.311 -7.929 1.00 63.35 H new ATOM 0 HB2 SER A 12 13.539 2.227 -6.015 1.00 63.44 H new ATOM 0 HB3 SER A 12 12.600 1.180 -7.060 1.00 63.44 H new ATOM 0 HG SER A 12 13.336 0.470 -4.763 1.00 73.32 H new ATOM 141 N CYS A 13 16.171 -0.514 -6.922 1.00 71.50 N ATOM 142 CA CYS A 13 17.365 -1.112 -6.336 1.00 74.02 C ATOM 143 C CYS A 13 18.619 -0.659 -7.078 1.00 23.54 C ATOM 144 O CYS A 13 19.710 -0.617 -6.507 1.00 75.53 O ATOM 145 CB CYS A 13 17.264 -2.638 -6.366 1.00 73.43 C ATOM 146 SG CYS A 13 16.485 -3.361 -4.887 1.00 23.54 S ATOM 0 H CYS A 13 15.510 -1.187 -7.311 1.00 71.50 H new ATOM 0 HA CYS A 13 17.437 -0.780 -5.300 1.00 74.02 H new ATOM 0 HB2 CYS A 13 16.694 -2.936 -7.246 1.00 73.43 H new ATOM 0 HB3 CYS A 13 18.265 -3.056 -6.477 1.00 73.43 H new ATOM 151 N VAL A 14 18.457 -0.321 -8.353 1.00 32.32 N ATOM 152 CA VAL A 14 19.575 0.130 -9.173 1.00 30.44 C ATOM 153 C VAL A 14 19.911 1.589 -8.889 1.00 52.41 C ATOM 154 O VAL A 14 21.064 1.932 -8.626 1.00 61.33 O ATOM 155 CB VAL A 14 19.272 -0.034 -10.674 1.00 0.21 C ATOM 156 CG1 VAL A 14 20.512 0.261 -11.504 1.00 51.02 C ATOM 157 CG2 VAL A 14 18.748 -1.432 -10.962 1.00 34.40 C ATOM 0 H VAL A 14 17.562 -0.351 -8.841 1.00 32.32 H new ATOM 0 HA VAL A 14 20.430 -0.493 -8.913 1.00 30.44 H new ATOM 0 HB VAL A 14 18.499 0.683 -10.951 1.00 0.21 H new ATOM 0 HG11 VAL A 14 20.279 0.140 -12.562 1.00 51.02 H new ATOM 0 HG12 VAL A 14 20.839 1.284 -11.319 1.00 51.02 H new ATOM 0 HG13 VAL A 14 21.308 -0.430 -11.227 1.00 51.02 H new ATOM 0 HG21 VAL A 14 18.539 -1.530 -12.027 1.00 34.40 H new ATOM 0 HG22 VAL A 14 19.496 -2.168 -10.670 1.00 34.40 H new ATOM 0 HG23 VAL A 14 17.832 -1.601 -10.396 1.00 34.40 H new ATOM 167 N ILE A 15 18.896 2.445 -8.944 1.00 1.53 N ATOM 168 CA ILE A 15 19.084 3.869 -8.691 1.00 34.30 C ATOM 169 C ILE A 15 19.433 4.126 -7.229 1.00 42.12 C ATOM 170 O ILE A 15 20.063 5.131 -6.898 1.00 71.25 O ATOM 171 CB ILE A 15 17.824 4.676 -9.056 1.00 12.03 C ATOM 172 CG1 ILE A 15 17.443 4.435 -10.518 1.00 11.40 C ATOM 173 CG2 ILE A 15 18.052 6.158 -8.799 1.00 52.21 C ATOM 174 CD1 ILE A 15 16.103 5.025 -10.898 1.00 73.31 C ATOM 0 H ILE A 15 17.936 2.178 -9.161 1.00 1.53 H new ATOM 0 HA ILE A 15 19.911 4.196 -9.322 1.00 34.30 H new ATOM 0 HB ILE A 15 17.000 4.341 -8.426 1.00 12.03 H new ATOM 0 HG12 ILE A 15 18.214 4.860 -11.161 1.00 11.40 H new ATOM 0 HG13 ILE A 15 17.426 3.362 -10.708 1.00 11.40 H new ATOM 0 HG21 ILE A 15 17.153 6.715 -9.062 1.00 52.21 H new ATOM 0 HG22 ILE A 15 18.280 6.314 -7.745 1.00 52.21 H new ATOM 0 HG23 ILE A 15 18.886 6.508 -9.406 1.00 52.21 H new ATOM 0 HD11 ILE A 15 15.898 4.816 -11.948 1.00 73.31 H new ATOM 0 HD12 ILE A 15 15.322 4.582 -10.280 1.00 73.31 H new ATOM 0 HD13 ILE A 15 16.122 6.103 -10.740 1.00 73.31 H new ATOM 186 N SER A 16 19.022 3.211 -6.358 1.00 34.41 N ATOM 187 CA SER A 16 19.289 3.339 -4.930 1.00 43.13 C ATOM 188 C SER A 16 20.562 2.590 -4.547 1.00 31.03 C ATOM 189 O SER A 16 21.225 2.933 -3.569 1.00 22.13 O ATOM 190 CB SER A 16 18.107 2.808 -4.118 1.00 73.42 C ATOM 191 OG SER A 16 18.114 3.334 -2.802 1.00 70.24 O ATOM 0 H SER A 16 18.502 2.372 -6.616 1.00 34.41 H new ATOM 0 HA SER A 16 19.428 4.396 -4.705 1.00 43.13 H new ATOM 0 HB2 SER A 16 17.173 3.073 -4.614 1.00 73.42 H new ATOM 0 HB3 SER A 16 18.149 1.720 -4.078 1.00 73.42 H new ATOM 0 HG SER A 16 17.348 2.980 -2.304 1.00 70.24 H new ATOM 197 N GLU A 17 20.895 1.565 -5.325 1.00 43.10 N ATOM 198 CA GLU A 17 22.088 0.767 -5.066 1.00 74.45 C ATOM 199 C GLU A 17 22.133 0.312 -3.611 1.00 35.54 C ATOM 200 O GLU A 17 23.122 0.527 -2.912 1.00 32.22 O ATOM 201 CB GLU A 17 23.348 1.568 -5.401 1.00 35.11 C ATOM 202 CG GLU A 17 23.456 1.948 -6.868 1.00 74.00 C ATOM 203 CD GLU A 17 24.798 2.563 -7.214 1.00 72.11 C ATOM 204 OE1 GLU A 17 25.487 3.043 -6.290 1.00 52.42 O ATOM 205 OE2 GLU A 17 25.159 2.563 -8.410 1.00 0.03 O ATOM 0 H GLU A 17 20.356 1.268 -6.139 1.00 43.10 H new ATOM 0 HA GLU A 17 22.048 -0.116 -5.704 1.00 74.45 H new ATOM 0 HB2 GLU A 17 23.362 2.475 -4.797 1.00 35.11 H new ATOM 0 HB3 GLU A 17 24.225 0.984 -5.120 1.00 35.11 H new ATOM 0 HG2 GLU A 17 23.298 1.061 -7.482 1.00 74.00 H new ATOM 0 HG3 GLU A 17 22.663 2.653 -7.116 1.00 74.00 H new ATOM 212 N GLY A 18 21.052 -0.319 -3.160 1.00 61.11 N ATOM 213 CA GLY A 18 20.988 -0.794 -1.790 1.00 74.13 C ATOM 214 C GLY A 18 21.551 -2.193 -1.635 1.00 12.35 C ATOM 215 O GLY A 18 22.228 -2.699 -2.530 1.00 21.35 O ATOM 0 H GLY A 18 20.220 -0.509 -3.719 1.00 61.11 H new ATOM 0 HA2 GLY A 18 21.540 -0.110 -1.145 1.00 74.13 H new ATOM 0 HA3 GLY A 18 19.951 -0.783 -1.453 1.00 74.13 H new ATOM 219 N ILE A 19 21.272 -2.817 -0.495 1.00 64.54 N ATOM 220 CA ILE A 19 21.757 -4.166 -0.226 1.00 11.51 C ATOM 221 C ILE A 19 21.024 -5.194 -1.081 1.00 21.15 C ATOM 222 O ILE A 19 21.642 -6.079 -1.672 1.00 12.41 O ATOM 223 CB ILE A 19 21.591 -4.537 1.260 1.00 52.15 C ATOM 224 CG1 ILE A 19 22.343 -3.540 2.144 1.00 31.51 C ATOM 225 CG2 ILE A 19 22.085 -5.954 1.510 1.00 42.23 C ATOM 226 CD1 ILE A 19 22.144 -3.777 3.625 1.00 54.42 C ATOM 0 H ILE A 19 20.714 -2.411 0.256 1.00 64.54 H new ATOM 0 HA ILE A 19 22.817 -4.177 -0.479 1.00 11.51 H new ATOM 0 HB ILE A 19 20.532 -4.492 1.515 1.00 52.15 H new ATOM 0 HG12 ILE A 19 23.407 -3.594 1.915 1.00 31.51 H new ATOM 0 HG13 ILE A 19 22.015 -2.530 1.899 1.00 31.51 H new ATOM 0 HG21 ILE A 19 21.961 -6.202 2.564 1.00 42.23 H new ATOM 0 HG22 ILE A 19 21.509 -6.653 0.903 1.00 42.23 H new ATOM 0 HG23 ILE A 19 23.139 -6.024 1.242 1.00 42.23 H new ATOM 0 HD11 ILE A 19 22.706 -3.034 4.191 1.00 54.42 H new ATOM 0 HD12 ILE A 19 21.085 -3.694 3.868 1.00 54.42 H new ATOM 0 HD13 ILE A 19 22.498 -4.775 3.885 1.00 54.42 H new ATOM 238 N GLY A 20 19.702 -5.070 -1.142 1.00 74.41 N ATOM 239 CA GLY A 20 18.906 -5.995 -1.928 1.00 51.24 C ATOM 240 C GLY A 20 17.674 -5.340 -2.522 1.00 22.24 C ATOM 241 O GLY A 20 17.095 -4.434 -1.922 1.00 72.45 O ATOM 0 H GLY A 20 19.168 -4.346 -0.661 1.00 74.41 H new ATOM 0 HA2 GLY A 20 19.519 -6.405 -2.731 1.00 51.24 H new ATOM 0 HA3 GLY A 20 18.602 -6.832 -1.300 1.00 51.24 H new ATOM 245 N SER A 21 17.274 -5.798 -3.703 1.00 73.15 N ATOM 246 CA SER A 21 16.106 -5.247 -4.381 1.00 32.01 C ATOM 247 C SER A 21 14.852 -5.417 -3.528 1.00 64.50 C ATOM 248 O SER A 21 13.929 -4.605 -3.591 1.00 51.21 O ATOM 249 CB SER A 21 15.909 -5.926 -5.738 1.00 4.02 C ATOM 250 OG SER A 21 14.742 -5.448 -6.383 1.00 42.53 O ATOM 0 H SER A 21 17.741 -6.549 -4.211 1.00 73.15 H new ATOM 0 HA SER A 21 16.277 -4.182 -4.537 1.00 32.01 H new ATOM 0 HB2 SER A 21 16.778 -5.742 -6.369 1.00 4.02 H new ATOM 0 HB3 SER A 21 15.837 -7.005 -5.601 1.00 4.02 H new ATOM 0 HG SER A 21 14.665 -4.481 -6.246 1.00 42.53 H new ATOM 255 N LEU A 22 14.827 -6.480 -2.731 1.00 1.33 N ATOM 256 CA LEU A 22 13.687 -6.759 -1.864 1.00 5.32 C ATOM 257 C LEU A 22 13.421 -5.589 -0.921 1.00 71.35 C ATOM 258 O LEU A 22 12.289 -5.373 -0.489 1.00 0.44 O ATOM 259 CB LEU A 22 13.936 -8.033 -1.056 1.00 24.44 C ATOM 260 CG LEU A 22 13.780 -9.351 -1.815 1.00 64.13 C ATOM 261 CD1 LEU A 22 14.947 -9.559 -2.769 1.00 11.12 C ATOM 262 CD2 LEU A 22 13.669 -10.517 -0.844 1.00 22.03 C ATOM 0 H LEU A 22 15.582 -7.162 -2.667 1.00 1.33 H new ATOM 0 HA LEU A 22 12.809 -6.901 -2.494 1.00 5.32 H new ATOM 0 HB2 LEU A 22 14.946 -7.989 -0.648 1.00 24.44 H new ATOM 0 HB3 LEU A 22 13.250 -8.042 -0.209 1.00 24.44 H new ATOM 0 HG LEU A 22 12.862 -9.304 -2.401 1.00 64.13 H new ATOM 0 HD11 LEU A 22 14.819 -10.502 -3.300 1.00 11.12 H new ATOM 0 HD12 LEU A 22 14.981 -8.740 -3.487 1.00 11.12 H new ATOM 0 HD13 LEU A 22 15.879 -9.585 -2.204 1.00 11.12 H new ATOM 0 HD21 LEU A 22 13.559 -11.446 -1.403 1.00 22.03 H new ATOM 0 HD22 LEU A 22 14.569 -10.567 -0.231 1.00 22.03 H new ATOM 0 HD23 LEU A 22 12.800 -10.374 -0.202 1.00 22.03 H new ATOM 274 N VAL A 23 14.471 -4.837 -0.609 1.00 0.50 N ATOM 275 CA VAL A 23 14.350 -3.687 0.279 1.00 1.33 C ATOM 276 C VAL A 23 13.938 -2.438 -0.492 1.00 12.34 C ATOM 277 O VAL A 23 13.314 -1.532 0.061 1.00 64.25 O ATOM 278 CB VAL A 23 15.672 -3.407 1.019 1.00 61.24 C ATOM 279 CG1 VAL A 23 15.490 -2.290 2.035 1.00 70.12 C ATOM 280 CG2 VAL A 23 16.184 -4.672 1.691 1.00 71.33 C ATOM 0 H VAL A 23 15.415 -5.003 -0.958 1.00 0.50 H new ATOM 0 HA VAL A 23 13.578 -3.931 1.009 1.00 1.33 H new ATOM 0 HB VAL A 23 16.415 -3.084 0.290 1.00 61.24 H new ATOM 0 HG11 VAL A 23 16.434 -2.107 2.547 1.00 70.12 H new ATOM 0 HG12 VAL A 23 15.172 -1.381 1.524 1.00 70.12 H new ATOM 0 HG13 VAL A 23 14.733 -2.580 2.763 1.00 70.12 H new ATOM 0 HG21 VAL A 23 17.118 -4.456 2.209 1.00 71.33 H new ATOM 0 HG22 VAL A 23 15.445 -5.027 2.409 1.00 71.33 H new ATOM 0 HG23 VAL A 23 16.356 -5.440 0.937 1.00 71.33 H new ATOM 290 N GLY A 24 14.290 -2.396 -1.773 1.00 64.30 N ATOM 291 CA GLY A 24 13.948 -1.254 -2.600 1.00 3.20 C ATOM 292 C GLY A 24 12.451 -1.069 -2.743 1.00 34.05 C ATOM 293 O GLY A 24 11.967 0.053 -2.901 1.00 24.32 O ATOM 0 H GLY A 24 14.806 -3.133 -2.253 1.00 64.30 H new ATOM 0 HA2 GLY A 24 14.383 -0.353 -2.167 1.00 3.20 H new ATOM 0 HA3 GLY A 24 14.391 -1.379 -3.588 1.00 3.20 H new ATOM 297 N THR A 25 11.712 -2.173 -2.688 1.00 53.12 N ATOM 298 CA THR A 25 10.261 -2.128 -2.815 1.00 75.32 C ATOM 299 C THR A 25 9.643 -1.223 -1.755 1.00 64.32 C ATOM 300 O THR A 25 8.533 -0.720 -1.925 1.00 45.34 O ATOM 301 CB THR A 25 9.643 -3.534 -2.696 1.00 73.44 C ATOM 302 OG1 THR A 25 9.680 -3.972 -1.334 1.00 24.43 O ATOM 303 CG2 THR A 25 10.387 -4.529 -3.575 1.00 2.52 C ATOM 0 H THR A 25 12.095 -3.109 -2.556 1.00 53.12 H new ATOM 0 HA THR A 25 10.043 -1.725 -3.804 1.00 75.32 H new ATOM 0 HB THR A 25 8.607 -3.481 -3.032 1.00 73.44 H new ATOM 0 HG1 THR A 25 10.534 -4.420 -1.157 1.00 24.43 H new ATOM 0 HG21 THR A 25 9.932 -5.515 -3.474 1.00 2.52 H new ATOM 0 HG22 THR A 25 10.331 -4.208 -4.615 1.00 2.52 H new ATOM 0 HG23 THR A 25 11.431 -4.578 -3.266 1.00 2.52 H new ATOM 310 N ALA A 26 10.370 -1.020 -0.661 1.00 60.22 N ATOM 311 CA ALA A 26 9.894 -0.173 0.425 1.00 25.15 C ATOM 312 C ALA A 26 9.948 1.300 0.036 1.00 12.45 C ATOM 313 O ALA A 26 9.128 2.101 0.485 1.00 14.43 O ATOM 314 CB ALA A 26 10.714 -0.419 1.684 1.00 50.23 C ATOM 0 H ALA A 26 11.290 -1.431 -0.504 1.00 60.22 H new ATOM 0 HA ALA A 26 8.854 -0.431 0.625 1.00 25.15 H new ATOM 0 HB1 ALA A 26 10.348 0.220 2.487 1.00 50.23 H new ATOM 0 HB2 ALA A 26 10.621 -1.464 1.980 1.00 50.23 H new ATOM 0 HB3 ALA A 26 11.761 -0.190 1.487 1.00 50.23 H new ATOM 320 N PHE A 27 10.919 1.652 -0.800 1.00 73.12 N ATOM 321 CA PHE A 27 11.080 3.030 -1.248 1.00 51.32 C ATOM 322 C PHE A 27 9.848 3.500 -2.016 1.00 12.43 C ATOM 323 O PHE A 27 9.539 4.692 -2.048 1.00 52.12 O ATOM 324 CB PHE A 27 12.324 3.160 -2.130 1.00 11.14 C ATOM 325 CG PHE A 27 12.866 4.559 -2.199 1.00 2.12 C ATOM 326 CD1 PHE A 27 13.401 5.165 -1.073 1.00 52.44 C ATOM 327 CD2 PHE A 27 12.842 5.268 -3.389 1.00 72.42 C ATOM 328 CE1 PHE A 27 13.900 6.453 -1.134 1.00 74.14 C ATOM 329 CE2 PHE A 27 13.340 6.555 -3.456 1.00 54.33 C ATOM 330 CZ PHE A 27 13.870 7.148 -2.327 1.00 42.24 C ATOM 0 H PHE A 27 11.606 1.002 -1.181 1.00 73.12 H new ATOM 0 HA PHE A 27 11.200 3.660 -0.367 1.00 51.32 H new ATOM 0 HB2 PHE A 27 13.100 2.496 -1.749 1.00 11.14 H new ATOM 0 HB3 PHE A 27 12.082 2.822 -3.138 1.00 11.14 H new ATOM 0 HD1 PHE A 27 13.428 4.625 -0.138 1.00 52.44 H new ATOM 0 HD2 PHE A 27 12.429 4.809 -4.275 1.00 72.42 H new ATOM 0 HE1 PHE A 27 14.313 6.915 -0.249 1.00 74.14 H new ATOM 0 HE2 PHE A 27 13.315 7.097 -4.390 1.00 54.33 H new ATOM 0 HZ PHE A 27 14.260 8.154 -2.377 1.00 42.24 H new HETATM 340 N DTH A 28 9.147 2.555 -2.634 1.00 15.01 N HETATM 341 CA DTH A 28 7.948 2.871 -3.401 1.00 22.41 C HETATM 342 CB DTH A 28 8.297 3.592 -4.717 1.00 31.25 C HETATM 343 CG2 DTH A 28 9.456 2.903 -5.420 1.00 64.13 C HETATM 344 OG1 DTH A 28 8.637 4.957 -4.452 1.00 14.45 O HETATM 345 C DTH A 28 6.993 3.743 -2.594 1.00 70.23 C HETATM 346 O DTH A 28 6.295 4.593 -3.148 1.00 52.20 O HETATM 0 HG23 DTH A 28 10.332 2.912 -4.772 1.00 64.13 H new HETATM 0 HG22 DTH A 28 9.183 1.872 -5.646 1.00 64.13 H new HETATM 0 HG21 DTH A 28 9.684 3.430 -6.347 1.00 64.13 H new HETATM 0 HG1 DTH A 28 9.253 4.999 -3.691 1.00 14.45 H new HETATM 0 HB DTH A 28 7.424 3.555 -5.369 1.00 31.25 H new ATOM 353 N LEU A 29 6.966 3.527 -1.284 1.00 32.11 N ATOM 354 CA LEU A 29 6.095 4.294 -0.400 1.00 33.30 C ATOM 355 C LEU A 29 6.487 5.768 -0.394 1.00 32.23 C ATOM 356 O LEU A 29 5.752 6.618 -0.894 1.00 40.21 O ATOM 357 CB LEU A 29 6.156 3.732 1.022 1.00 74.05 C ATOM 358 CG LEU A 29 5.343 2.462 1.277 1.00 51.12 C ATOM 359 CD1 LEU A 29 5.856 1.739 2.513 1.00 41.44 C ATOM 360 CD2 LEU A 29 3.866 2.795 1.427 1.00 53.44 C ATOM 0 H LEU A 29 7.537 2.827 -0.810 1.00 32.11 H new ATOM 0 HA LEU A 29 5.074 4.210 -0.774 1.00 33.30 H new ATOM 0 HB2 LEU A 29 7.198 3.527 1.266 1.00 74.05 H new ATOM 0 HB3 LEU A 29 5.813 4.504 1.711 1.00 74.05 H new ATOM 0 HG LEU A 29 5.460 1.800 0.419 1.00 51.12 H new ATOM 0 HD11 LEU A 29 5.266 0.838 2.679 1.00 41.44 H new ATOM 0 HD12 LEU A 29 6.901 1.466 2.367 1.00 41.44 H new ATOM 0 HD13 LEU A 29 5.769 2.394 3.380 1.00 41.44 H new ATOM 0 HD21 LEU A 29 3.303 1.879 1.608 1.00 53.44 H new ATOM 0 HD22 LEU A 29 3.730 3.476 2.267 1.00 53.44 H new ATOM 0 HD23 LEU A 29 3.505 3.268 0.514 1.00 53.44 H new ATOM 372 N GLY A 30 7.652 6.063 0.175 1.00 31.31 N ATOM 373 CA GLY A 30 8.123 7.434 0.234 1.00 54.22 C ATOM 374 C GLY A 30 9.170 7.733 -0.820 1.00 4.21 C ATOM 375 O GLY A 30 9.943 8.682 -0.685 1.00 53.20 O ATOM 0 H GLY A 30 8.278 5.377 0.596 1.00 31.31 H new ATOM 0 HA2 GLY A 30 7.278 8.111 0.105 1.00 54.22 H new ATOM 0 HA3 GLY A 30 8.540 7.629 1.222 1.00 54.22 H new TER 379 GLY A 30