USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=6 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+ 137:sc= 0.00638 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 12 SER OG : rot -118:sc= 0.71 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -86:sc= 0.0476 USER MOD Single : A 28 DTH OG1 : rot 23:sc= 0.814 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.140 -4.064 -1.225 1.00 21.42 N ATOM 2 CA GLY A 1 1.056 -3.173 -1.913 1.00 32.40 C ATOM 3 C GLY A 1 0.367 -2.343 -2.977 1.00 53.14 C ATOM 4 O GLY A 1 -0.503 -2.837 -3.694 1.00 23.54 O ATOM 0 H1 GLY A 1 0.585 -4.997 -1.108 1.00 21.42 H new ATOM 0 H2 GLY A 1 -0.090 -3.671 -0.290 1.00 21.42 H new ATOM 0 H3 GLY A 1 -0.732 -4.164 -1.783 1.00 21.42 H new ATOM 0 HA2 GLY A 1 1.527 -2.510 -1.187 1.00 32.40 H new ATOM 0 HA3 GLY A 1 1.852 -3.759 -2.372 1.00 32.40 H new ATOM 8 N ASN A 2 0.755 -1.076 -3.081 1.00 13.14 N ATOM 9 CA ASN A 2 0.166 -0.174 -4.064 1.00 63.01 C ATOM 10 C ASN A 2 0.780 -0.397 -5.443 1.00 21.42 C ATOM 11 O ASN A 2 2.001 -0.438 -5.591 1.00 21.44 O ATOM 12 CB ASN A 2 0.364 1.281 -3.635 1.00 2.20 C ATOM 13 CG ASN A 2 -0.486 1.651 -2.435 1.00 24.35 C ATOM 14 OD1 ASN A 2 -0.261 1.162 -1.327 1.00 51.11 O ATOM 15 ND2 ASN A 2 -1.468 2.518 -2.650 1.00 31.22 N ATOM 0 H ASN A 2 1.475 -0.651 -2.497 1.00 13.14 H new ATOM 0 HA ASN A 2 -0.901 -0.387 -4.122 1.00 63.01 H new ATOM 0 HB2 ASN A 2 1.415 1.447 -3.397 1.00 2.20 H new ATOM 0 HB3 ASN A 2 0.118 1.939 -4.468 1.00 2.20 H new ATOM 0 HD21 ASN A 2 -2.073 2.805 -1.880 1.00 31.22 H new ATOM 0 HD22 ASN A 2 -1.618 2.898 -3.585 1.00 31.22 H new ATOM 22 N ALA A 3 -0.076 -0.541 -6.449 1.00 41.44 N ATOM 23 CA ALA A 3 0.382 -0.757 -7.816 1.00 53.03 C ATOM 24 C ALA A 3 1.328 0.353 -8.261 1.00 12.33 C ATOM 25 O ALA A 3 2.192 0.142 -9.111 1.00 73.03 O ATOM 26 CB ALA A 3 -0.807 -0.851 -8.762 1.00 5.50 C ATOM 0 H ALA A 3 -1.090 -0.512 -6.343 1.00 41.44 H new ATOM 0 HA ALA A 3 0.931 -1.698 -7.844 1.00 53.03 H new ATOM 0 HB1 ALA A 3 -0.451 -1.012 -9.779 1.00 5.50 H new ATOM 0 HB2 ALA A 3 -1.444 -1.684 -8.464 1.00 5.50 H new ATOM 0 HB3 ALA A 3 -1.379 0.076 -8.721 1.00 5.50 H new ATOM 32 N ALA A 4 1.158 1.537 -7.680 1.00 61.32 N ATOM 33 CA ALA A 4 1.998 2.680 -8.016 1.00 30.31 C ATOM 34 C ALA A 4 3.429 2.470 -7.532 1.00 50.33 C ATOM 35 O ALA A 4 4.386 2.840 -8.213 1.00 52.53 O ATOM 36 CB ALA A 4 1.418 3.954 -7.419 1.00 64.25 C ATOM 0 H ALA A 4 0.446 1.729 -6.975 1.00 61.32 H new ATOM 0 HA ALA A 4 2.020 2.778 -9.101 1.00 30.31 H new ATOM 0 HB1 ALA A 4 2.055 4.800 -7.678 1.00 64.25 H new ATOM 0 HB2 ALA A 4 0.417 4.119 -7.817 1.00 64.25 H new ATOM 0 HB3 ALA A 4 1.366 3.857 -6.335 1.00 64.25 H new ATOM 42 N CYS A 5 3.569 1.875 -6.352 1.00 53.44 N ATOM 43 CA CYS A 5 4.883 1.618 -5.776 1.00 71.53 C ATOM 44 C CYS A 5 5.694 0.682 -6.669 1.00 10.43 C ATOM 45 O CYS A 5 6.919 0.779 -6.736 1.00 25.53 O ATOM 46 CB CYS A 5 4.740 1.011 -4.379 1.00 62.42 C ATOM 47 SG CYS A 5 6.213 1.213 -3.327 1.00 24.43 S ATOM 0 H CYS A 5 2.788 1.562 -5.776 1.00 53.44 H new ATOM 0 HA CYS A 5 5.412 2.568 -5.700 1.00 71.53 H new ATOM 0 HB2 CYS A 5 3.885 1.469 -3.881 1.00 62.42 H new ATOM 0 HB3 CYS A 5 4.520 -0.052 -4.477 1.00 62.42 H new ATOM 52 N VAL A 6 5.001 -0.222 -7.353 1.00 60.21 N ATOM 53 CA VAL A 6 5.656 -1.174 -8.243 1.00 33.14 C ATOM 54 C VAL A 6 6.520 -0.458 -9.274 1.00 4.53 C ATOM 55 O VAL A 6 7.649 -0.869 -9.546 1.00 12.45 O ATOM 56 CB VAL A 6 4.627 -2.056 -8.975 1.00 65.41 C ATOM 57 CG1 VAL A 6 5.331 -3.093 -9.837 1.00 63.14 C ATOM 58 CG2 VAL A 6 3.694 -2.726 -7.978 1.00 12.42 C ATOM 0 H VAL A 6 3.986 -0.316 -7.308 1.00 60.21 H new ATOM 0 HA VAL A 6 6.289 -1.806 -7.620 1.00 33.14 H new ATOM 0 HB VAL A 6 4.028 -1.420 -9.627 1.00 65.41 H new ATOM 0 HG11 VAL A 6 4.589 -3.707 -10.347 1.00 63.14 H new ATOM 0 HG12 VAL A 6 5.954 -2.589 -10.576 1.00 63.14 H new ATOM 0 HG13 VAL A 6 5.955 -3.727 -9.207 1.00 63.14 H new ATOM 0 HG21 VAL A 6 2.974 -3.345 -8.513 1.00 12.42 H new ATOM 0 HG22 VAL A 6 4.275 -3.350 -7.299 1.00 12.42 H new ATOM 0 HG23 VAL A 6 3.164 -1.964 -7.407 1.00 12.42 H new ATOM 68 N ILE A 7 5.984 0.616 -9.844 1.00 71.12 N ATOM 69 CA ILE A 7 6.707 1.391 -10.844 1.00 64.25 C ATOM 70 C ILE A 7 7.954 2.034 -10.246 1.00 32.22 C ATOM 71 O ILE A 7 8.911 2.336 -10.956 1.00 44.45 O ATOM 72 CB ILE A 7 5.819 2.491 -11.455 1.00 61.44 C ATOM 73 CG1 ILE A 7 4.574 1.874 -12.096 1.00 63.44 C ATOM 74 CG2 ILE A 7 6.604 3.298 -12.479 1.00 32.32 C ATOM 75 CD1 ILE A 7 4.889 0.881 -13.193 1.00 74.43 C ATOM 0 H ILE A 7 5.051 0.969 -9.630 1.00 71.12 H new ATOM 0 HA ILE A 7 7.001 0.695 -11.630 1.00 64.25 H new ATOM 0 HB ILE A 7 5.500 3.164 -10.659 1.00 61.44 H new ATOM 0 HG12 ILE A 7 3.986 1.377 -11.324 1.00 63.44 H new ATOM 0 HG13 ILE A 7 3.953 2.671 -12.505 1.00 63.44 H new ATOM 0 HG21 ILE A 7 5.963 4.071 -12.902 1.00 32.32 H new ATOM 0 HG22 ILE A 7 7.463 3.763 -11.995 1.00 32.32 H new ATOM 0 HG23 ILE A 7 6.950 2.638 -13.275 1.00 32.32 H new ATOM 0 HD11 ILE A 7 3.960 0.484 -13.602 1.00 74.43 H new ATOM 0 HD12 ILE A 7 5.450 1.378 -13.984 1.00 74.43 H new ATOM 0 HD13 ILE A 7 5.484 0.064 -12.785 1.00 74.43 H new ATOM 87 N GLY A 8 7.935 2.239 -8.932 1.00 71.51 N ATOM 88 CA GLY A 8 9.070 2.843 -8.259 1.00 73.20 C ATOM 89 C GLY A 8 10.096 1.818 -7.820 1.00 23.24 C ATOM 90 O GLY A 8 11.250 2.157 -7.556 1.00 43.24 O ATOM 0 H GLY A 8 7.154 1.998 -8.322 1.00 71.51 H new ATOM 0 HA2 GLY A 8 9.543 3.563 -8.926 1.00 73.20 H new ATOM 0 HA3 GLY A 8 8.719 3.398 -7.389 1.00 73.20 H new ATOM 94 N CYS A 9 9.676 0.560 -7.738 1.00 65.30 N ATOM 95 CA CYS A 9 10.566 -0.519 -7.325 1.00 44.32 C ATOM 96 C CYS A 9 10.925 -1.412 -8.510 1.00 1.54 C ATOM 97 O CYS A 9 11.244 -2.588 -8.338 1.00 63.44 O ATOM 98 CB CYS A 9 9.913 -1.354 -6.223 1.00 14.25 C ATOM 99 SG CYS A 9 10.152 -0.688 -4.544 1.00 45.41 S ATOM 0 H CYS A 9 8.724 0.262 -7.952 1.00 65.30 H new ATOM 0 HA CYS A 9 11.482 -0.072 -6.938 1.00 44.32 H new ATOM 0 HB2 CYS A 9 8.844 -1.429 -6.424 1.00 14.25 H new ATOM 0 HB3 CYS A 9 10.316 -2.366 -6.262 1.00 14.25 H new ATOM 104 N ILE A 10 10.870 -0.843 -9.709 1.00 62.45 N ATOM 105 CA ILE A 10 11.190 -1.587 -10.922 1.00 4.04 C ATOM 106 C ILE A 10 12.661 -1.991 -10.946 1.00 53.14 C ATOM 107 O ILE A 10 13.021 -3.026 -11.504 1.00 24.51 O ATOM 108 CB ILE A 10 10.874 -0.766 -12.186 1.00 33.33 C ATOM 109 CG1 ILE A 10 9.394 -0.377 -12.210 1.00 2.21 C ATOM 110 CG2 ILE A 10 11.240 -1.554 -13.434 1.00 61.44 C ATOM 111 CD1 ILE A 10 9.048 0.613 -13.300 1.00 12.53 C ATOM 0 H ILE A 10 10.607 0.130 -9.867 1.00 62.45 H new ATOM 0 HA ILE A 10 10.569 -2.483 -10.916 1.00 4.04 H new ATOM 0 HB ILE A 10 11.470 0.146 -12.168 1.00 33.33 H new ATOM 0 HG12 ILE A 10 8.792 -1.276 -12.342 1.00 2.21 H new ATOM 0 HG13 ILE A 10 9.123 0.049 -11.244 1.00 2.21 H new ATOM 0 HG21 ILE A 10 11.011 -0.961 -14.319 1.00 61.44 H new ATOM 0 HG22 ILE A 10 12.305 -1.786 -13.418 1.00 61.44 H new ATOM 0 HG23 ILE A 10 10.667 -2.481 -13.460 1.00 61.44 H new ATOM 0 HD11 ILE A 10 7.983 0.843 -13.258 1.00 12.53 H new ATOM 0 HD12 ILE A 10 9.623 1.528 -13.157 1.00 12.53 H new ATOM 0 HD13 ILE A 10 9.288 0.182 -14.272 1.00 12.53 H new ATOM 123 N GLY A 11 13.506 -1.166 -10.336 1.00 40.31 N ATOM 124 CA GLY A 11 14.928 -1.455 -10.298 1.00 53.22 C ATOM 125 C GLY A 11 15.741 -0.293 -9.763 1.00 24.52 C ATOM 126 O GLY A 11 16.812 0.016 -10.285 1.00 50.34 O ATOM 0 H GLY A 11 13.232 -0.303 -9.867 1.00 40.31 H new ATOM 0 HA2 GLY A 11 15.101 -2.333 -9.675 1.00 53.22 H new ATOM 0 HA3 GLY A 11 15.272 -1.704 -11.302 1.00 53.22 H new ATOM 130 N SER A 12 15.232 0.352 -8.718 1.00 44.13 N ATOM 131 CA SER A 12 15.917 1.490 -8.115 1.00 73.22 C ATOM 132 C SER A 12 17.110 1.028 -7.284 1.00 61.15 C ATOM 133 O SER A 12 18.247 1.433 -7.530 1.00 73.13 O ATOM 134 CB SER A 12 14.949 2.288 -7.239 1.00 23.21 C ATOM 135 OG SER A 12 13.965 1.444 -6.667 1.00 1.15 O ATOM 0 H SER A 12 14.348 0.106 -8.272 1.00 44.13 H new ATOM 0 HA SER A 12 16.282 2.130 -8.918 1.00 73.22 H new ATOM 0 HB2 SER A 12 15.502 2.795 -6.448 1.00 23.21 H new ATOM 0 HB3 SER A 12 14.466 3.062 -7.836 1.00 23.21 H new ATOM 0 HG SER A 12 13.078 1.713 -6.985 1.00 1.15 H new ATOM 141 N CYS A 13 16.843 0.177 -6.299 1.00 43.13 N ATOM 142 CA CYS A 13 17.893 -0.341 -5.430 1.00 60.14 C ATOM 143 C CYS A 13 19.005 -0.990 -6.249 1.00 25.21 C ATOM 144 O CYS A 13 20.158 -1.044 -5.818 1.00 54.44 O ATOM 145 CB CYS A 13 17.312 -1.356 -4.443 1.00 45.25 C ATOM 146 SG CYS A 13 16.317 -2.667 -5.224 1.00 42.21 S ATOM 0 H CYS A 13 15.908 -0.169 -6.083 1.00 43.13 H new ATOM 0 HA CYS A 13 18.316 0.495 -4.874 1.00 60.14 H new ATOM 0 HB2 CYS A 13 18.130 -1.817 -3.889 1.00 45.25 H new ATOM 0 HB3 CYS A 13 16.693 -0.828 -3.718 1.00 45.25 H new ATOM 151 N VAL A 14 18.652 -1.483 -7.432 1.00 10.50 N ATOM 152 CA VAL A 14 19.620 -2.127 -8.312 1.00 14.20 C ATOM 153 C VAL A 14 20.524 -1.098 -8.982 1.00 33.15 C ATOM 154 O VAL A 14 21.749 -1.196 -8.913 1.00 63.11 O ATOM 155 CB VAL A 14 18.919 -2.964 -9.399 1.00 44.41 C ATOM 156 CG1 VAL A 14 19.945 -3.617 -10.313 1.00 73.21 C ATOM 157 CG2 VAL A 14 18.014 -4.009 -8.766 1.00 24.45 C ATOM 0 H VAL A 14 17.703 -1.449 -7.803 1.00 10.50 H new ATOM 0 HA VAL A 14 20.225 -2.786 -7.689 1.00 14.20 H new ATOM 0 HB VAL A 14 18.300 -2.300 -10.003 1.00 44.41 H new ATOM 0 HG11 VAL A 14 19.432 -4.204 -11.075 1.00 73.21 H new ATOM 0 HG12 VAL A 14 20.547 -2.846 -10.794 1.00 73.21 H new ATOM 0 HG13 VAL A 14 20.592 -4.269 -9.726 1.00 73.21 H new ATOM 0 HG21 VAL A 14 17.527 -4.591 -9.549 1.00 24.45 H new ATOM 0 HG22 VAL A 14 18.608 -4.672 -8.137 1.00 24.45 H new ATOM 0 HG23 VAL A 14 17.257 -3.514 -8.158 1.00 24.45 H new ATOM 167 N ILE A 15 19.911 -0.112 -9.628 1.00 62.01 N ATOM 168 CA ILE A 15 20.661 0.936 -10.309 1.00 2.22 C ATOM 169 C ILE A 15 21.470 1.766 -9.317 1.00 71.14 C ATOM 170 O ILE A 15 22.467 2.389 -9.682 1.00 11.12 O ATOM 171 CB ILE A 15 19.729 1.870 -11.103 1.00 0.43 C ATOM 172 CG1 ILE A 15 18.931 1.073 -12.136 1.00 31.41 C ATOM 173 CG2 ILE A 15 20.533 2.970 -11.780 1.00 60.03 C ATOM 174 CD1 ILE A 15 17.690 1.787 -12.623 1.00 74.31 C ATOM 0 H ILE A 15 18.898 -0.017 -9.694 1.00 62.01 H new ATOM 0 HA ILE A 15 21.340 0.439 -11.002 1.00 2.22 H new ATOM 0 HB ILE A 15 19.027 2.334 -10.410 1.00 0.43 H new ATOM 0 HG12 ILE A 15 19.573 0.855 -12.989 1.00 31.41 H new ATOM 0 HG13 ILE A 15 18.643 0.116 -11.701 1.00 31.41 H new ATOM 0 HG21 ILE A 15 19.860 3.622 -12.337 1.00 60.03 H new ATOM 0 HG22 ILE A 15 21.060 3.553 -11.025 1.00 60.03 H new ATOM 0 HG23 ILE A 15 21.255 2.524 -12.464 1.00 60.03 H new ATOM 0 HD11 ILE A 15 17.174 1.163 -13.353 1.00 74.31 H new ATOM 0 HD12 ILE A 15 17.028 1.982 -11.780 1.00 74.31 H new ATOM 0 HD13 ILE A 15 17.973 2.731 -13.088 1.00 74.31 H new ATOM 186 N SER A 16 21.034 1.768 -8.062 1.00 23.54 N ATOM 187 CA SER A 16 21.717 2.522 -7.017 1.00 14.11 C ATOM 188 C SER A 16 22.718 1.641 -6.276 1.00 34.11 C ATOM 189 O SER A 16 23.677 2.136 -5.685 1.00 70.51 O ATOM 190 CB SER A 16 20.701 3.101 -6.030 1.00 33.50 C ATOM 191 OG SER A 16 21.336 3.537 -4.841 1.00 42.11 O ATOM 0 H SER A 16 20.211 1.256 -7.744 1.00 23.54 H new ATOM 0 HA SER A 16 22.261 3.340 -7.490 1.00 14.11 H new ATOM 0 HB2 SER A 16 20.175 3.936 -6.493 1.00 33.50 H new ATOM 0 HB3 SER A 16 19.952 2.347 -5.790 1.00 33.50 H new ATOM 0 HG SER A 16 20.665 3.904 -4.228 1.00 42.11 H new ATOM 197 N GLU A 17 22.486 0.332 -6.313 1.00 15.53 N ATOM 198 CA GLU A 17 23.366 -0.618 -5.644 1.00 23.00 C ATOM 199 C GLU A 17 23.611 -0.206 -4.195 1.00 64.22 C ATOM 200 O GLU A 17 24.755 -0.075 -3.761 1.00 32.14 O ATOM 201 CB GLU A 17 24.699 -0.723 -6.388 1.00 70.13 C ATOM 202 CG GLU A 17 24.621 -1.547 -7.663 1.00 1.23 C ATOM 203 CD GLU A 17 25.987 -1.971 -8.168 1.00 14.32 C ATOM 204 OE1 GLU A 17 26.642 -1.160 -8.855 1.00 4.53 O ATOM 205 OE2 GLU A 17 26.399 -3.113 -7.877 1.00 2.32 O ATOM 0 H GLU A 17 21.697 -0.094 -6.799 1.00 15.53 H new ATOM 0 HA GLU A 17 22.877 -1.592 -5.649 1.00 23.00 H new ATOM 0 HB2 GLU A 17 25.048 0.280 -6.634 1.00 70.13 H new ATOM 0 HB3 GLU A 17 25.442 -1.165 -5.724 1.00 70.13 H new ATOM 0 HG2 GLU A 17 24.014 -2.434 -7.482 1.00 1.23 H new ATOM 0 HG3 GLU A 17 24.116 -0.967 -8.436 1.00 1.23 H new ATOM 212 N GLY A 18 22.528 -0.003 -3.452 1.00 55.12 N ATOM 213 CA GLY A 18 22.645 0.393 -2.061 1.00 24.41 C ATOM 214 C GLY A 18 22.417 -0.764 -1.108 1.00 52.10 C ATOM 215 O GLY A 18 23.250 -1.664 -1.003 1.00 61.44 O ATOM 0 H GLY A 18 21.571 -0.106 -3.789 1.00 55.12 H new ATOM 0 HA2 GLY A 18 23.636 0.812 -1.888 1.00 24.41 H new ATOM 0 HA3 GLY A 18 21.923 1.182 -1.849 1.00 24.41 H new ATOM 219 N ILE A 19 21.286 -0.739 -0.411 1.00 21.15 N ATOM 220 CA ILE A 19 20.951 -1.793 0.539 1.00 65.32 C ATOM 221 C ILE A 19 20.575 -3.083 -0.182 1.00 64.33 C ATOM 222 O ILE A 19 21.194 -4.126 0.026 1.00 34.21 O ATOM 223 CB ILE A 19 19.789 -1.375 1.458 1.00 10.32 C ATOM 224 CG1 ILE A 19 20.047 0.016 2.041 1.00 13.15 C ATOM 225 CG2 ILE A 19 19.600 -2.395 2.571 1.00 50.11 C ATOM 226 CD1 ILE A 19 18.929 0.515 2.930 1.00 1.24 C ATOM 0 H ILE A 19 20.586 -0.001 -0.486 1.00 21.15 H new ATOM 0 HA ILE A 19 21.840 -1.964 1.146 1.00 65.32 H new ATOM 0 HB ILE A 19 18.874 -1.337 0.868 1.00 10.32 H new ATOM 0 HG12 ILE A 19 20.974 -0.005 2.614 1.00 13.15 H new ATOM 0 HG13 ILE A 19 20.193 0.722 1.224 1.00 13.15 H new ATOM 0 HG21 ILE A 19 18.775 -2.085 3.212 1.00 50.11 H new ATOM 0 HG22 ILE A 19 19.376 -3.370 2.137 1.00 50.11 H new ATOM 0 HG23 ILE A 19 20.513 -2.462 3.162 1.00 50.11 H new ATOM 0 HD11 ILE A 19 19.180 1.506 3.308 1.00 1.24 H new ATOM 0 HD12 ILE A 19 18.004 0.569 2.356 1.00 1.24 H new ATOM 0 HD13 ILE A 19 18.797 -0.170 3.768 1.00 1.24 H new ATOM 238 N GLY A 20 19.557 -3.004 -1.034 1.00 1.22 N ATOM 239 CA GLY A 20 19.117 -4.171 -1.775 1.00 31.43 C ATOM 240 C GLY A 20 17.828 -3.925 -2.533 1.00 12.20 C ATOM 241 O GLY A 20 17.017 -3.088 -2.136 1.00 52.04 O ATOM 0 H GLY A 20 19.029 -2.152 -1.224 1.00 1.22 H new ATOM 0 HA2 GLY A 20 19.897 -4.467 -2.477 1.00 31.43 H new ATOM 0 HA3 GLY A 20 18.976 -5.003 -1.086 1.00 31.43 H new ATOM 245 N SER A 21 17.638 -4.654 -3.628 1.00 44.21 N ATOM 246 CA SER A 21 16.441 -4.506 -4.447 1.00 61.02 C ATOM 247 C SER A 21 15.200 -4.953 -3.681 1.00 11.54 C ATOM 248 O SER A 21 14.141 -4.330 -3.773 1.00 41.11 O ATOM 249 CB SER A 21 16.577 -5.317 -5.737 1.00 72.13 C ATOM 250 OG SER A 21 16.685 -6.703 -5.460 1.00 3.53 O ATOM 0 H SER A 21 18.298 -5.353 -3.968 1.00 44.21 H new ATOM 0 HA SER A 21 16.331 -3.451 -4.699 1.00 61.02 H new ATOM 0 HB2 SER A 21 15.712 -5.137 -6.376 1.00 72.13 H new ATOM 0 HB3 SER A 21 17.456 -4.984 -6.289 1.00 72.13 H new ATOM 0 HG SER A 21 16.769 -7.199 -6.301 1.00 3.53 H new ATOM 255 N LEU A 22 15.338 -6.035 -2.923 1.00 71.35 N ATOM 256 CA LEU A 22 14.228 -6.567 -2.139 1.00 65.14 C ATOM 257 C LEU A 22 13.680 -5.511 -1.186 1.00 11.51 C ATOM 258 O LEU A 22 12.467 -5.372 -1.027 1.00 71.12 O ATOM 259 CB LEU A 22 14.679 -7.798 -1.351 1.00 4.45 C ATOM 260 CG LEU A 22 14.929 -9.065 -2.169 1.00 34.24 C ATOM 261 CD1 LEU A 22 15.526 -10.156 -1.294 1.00 31.33 C ATOM 262 CD2 LEU A 22 13.637 -9.545 -2.816 1.00 5.33 C ATOM 0 H LEU A 22 16.207 -6.561 -2.834 1.00 71.35 H new ATOM 0 HA LEU A 22 13.434 -6.855 -2.827 1.00 65.14 H new ATOM 0 HB2 LEU A 22 15.596 -7.547 -0.818 1.00 4.45 H new ATOM 0 HB3 LEU A 22 13.923 -8.019 -0.598 1.00 4.45 H new ATOM 0 HG LEU A 22 15.643 -8.830 -2.959 1.00 34.24 H new ATOM 0 HD11 LEU A 22 15.697 -11.050 -1.893 1.00 31.33 H new ATOM 0 HD12 LEU A 22 16.473 -9.811 -0.878 1.00 31.33 H new ATOM 0 HD13 LEU A 22 14.837 -10.390 -0.483 1.00 31.33 H new ATOM 0 HD21 LEU A 22 13.833 -10.448 -3.394 1.00 5.33 H new ATOM 0 HD22 LEU A 22 12.901 -9.763 -2.042 1.00 5.33 H new ATOM 0 HD23 LEU A 22 13.250 -8.768 -3.476 1.00 5.33 H new ATOM 274 N VAL A 23 14.581 -4.765 -0.554 1.00 65.43 N ATOM 275 CA VAL A 23 14.188 -3.718 0.381 1.00 21.52 C ATOM 276 C VAL A 23 13.861 -2.422 -0.351 1.00 3.22 C ATOM 277 O VAL A 23 13.107 -1.588 0.149 1.00 45.44 O ATOM 278 CB VAL A 23 15.296 -3.446 1.416 1.00 15.34 C ATOM 279 CG1 VAL A 23 16.568 -2.979 0.727 1.00 43.15 C ATOM 280 CG2 VAL A 23 14.827 -2.422 2.439 1.00 5.24 C ATOM 0 H VAL A 23 15.589 -4.867 -0.673 1.00 65.43 H new ATOM 0 HA VAL A 23 13.297 -4.073 0.899 1.00 21.52 H new ATOM 0 HB VAL A 23 15.517 -4.376 1.940 1.00 15.34 H new ATOM 0 HG11 VAL A 23 17.339 -2.792 1.474 1.00 43.15 H new ATOM 0 HG12 VAL A 23 16.911 -3.749 0.036 1.00 43.15 H new ATOM 0 HG13 VAL A 23 16.367 -2.061 0.176 1.00 43.15 H new ATOM 0 HG21 VAL A 23 15.621 -2.241 3.163 1.00 5.24 H new ATOM 0 HG22 VAL A 23 14.578 -1.489 1.933 1.00 5.24 H new ATOM 0 HG23 VAL A 23 13.945 -2.801 2.955 1.00 5.24 H new ATOM 290 N GLY A 24 14.434 -2.259 -1.540 1.00 2.03 N ATOM 291 CA GLY A 24 14.191 -1.061 -2.322 1.00 64.24 C ATOM 292 C GLY A 24 12.714 -0.777 -2.504 1.00 74.13 C ATOM 293 O GLY A 24 12.294 0.380 -2.526 1.00 14.32 O ATOM 0 H GLY A 24 15.062 -2.935 -1.975 1.00 2.03 H new ATOM 0 HA2 GLY A 24 14.664 -0.209 -1.833 1.00 64.24 H new ATOM 0 HA3 GLY A 24 14.660 -1.168 -3.300 1.00 64.24 H new ATOM 297 N THR A 25 11.921 -1.836 -2.637 1.00 71.15 N ATOM 298 CA THR A 25 10.482 -1.695 -2.822 1.00 20.44 C ATOM 299 C THR A 25 9.855 -0.912 -1.674 1.00 50.22 C ATOM 300 O THR A 25 8.781 -0.330 -1.822 1.00 13.14 O ATOM 301 CB THR A 25 9.792 -3.069 -2.928 1.00 3.42 C ATOM 302 OG1 THR A 25 9.738 -3.691 -1.639 1.00 45.32 O ATOM 303 CG2 THR A 25 10.533 -3.972 -3.902 1.00 73.12 C ATOM 0 H THR A 25 12.251 -2.801 -2.620 1.00 71.15 H new ATOM 0 HA THR A 25 10.335 -1.150 -3.754 1.00 20.44 H new ATOM 0 HB THR A 25 8.779 -2.915 -3.299 1.00 3.42 H new ATOM 0 HG1 THR A 25 10.573 -4.176 -1.475 1.00 45.32 H new ATOM 0 HG21 THR A 25 10.028 -4.936 -3.961 1.00 73.12 H new ATOM 0 HG22 THR A 25 10.547 -3.509 -4.889 1.00 73.12 H new ATOM 0 HG23 THR A 25 11.556 -4.119 -3.556 1.00 73.12 H new ATOM 310 N ALA A 26 10.533 -0.901 -0.531 1.00 41.53 N ATOM 311 CA ALA A 26 10.043 -0.186 0.641 1.00 42.43 C ATOM 312 C ALA A 26 9.826 1.292 0.332 1.00 65.24 C ATOM 313 O ALA A 26 9.021 1.960 0.980 1.00 41.41 O ATOM 314 CB ALA A 26 11.014 -0.347 1.801 1.00 34.24 C ATOM 0 H ALA A 26 11.423 -1.379 -0.392 1.00 41.53 H new ATOM 0 HA ALA A 26 9.082 -0.616 0.923 1.00 42.43 H new ATOM 0 HB1 ALA A 26 10.636 0.192 2.670 1.00 34.24 H new ATOM 0 HB2 ALA A 26 11.116 -1.404 2.046 1.00 34.24 H new ATOM 0 HB3 ALA A 26 11.987 0.056 1.520 1.00 34.24 H new ATOM 320 N PHE A 27 10.551 1.796 -0.662 1.00 54.10 N ATOM 321 CA PHE A 27 10.438 3.196 -1.056 1.00 25.32 C ATOM 322 C PHE A 27 8.995 3.550 -1.399 1.00 54.12 C ATOM 323 O PHE A 27 8.477 4.582 -0.971 1.00 0.14 O ATOM 324 CB PHE A 27 11.345 3.485 -2.254 1.00 62.50 C ATOM 325 CG PHE A 27 11.613 4.947 -2.464 1.00 51.43 C ATOM 326 CD1 PHE A 27 12.168 5.716 -1.454 1.00 34.04 C ATOM 327 CD2 PHE A 27 11.310 5.554 -3.673 1.00 23.13 C ATOM 328 CE1 PHE A 27 12.414 7.062 -1.644 1.00 41.43 C ATOM 329 CE2 PHE A 27 11.555 6.900 -3.869 1.00 40.14 C ATOM 330 CZ PHE A 27 12.109 7.655 -2.854 1.00 74.11 C ATOM 0 H PHE A 27 11.222 1.256 -1.209 1.00 54.10 H new ATOM 0 HA PHE A 27 10.753 3.811 -0.213 1.00 25.32 H new ATOM 0 HB2 PHE A 27 12.294 2.966 -2.115 1.00 62.50 H new ATOM 0 HB3 PHE A 27 10.887 3.075 -3.154 1.00 62.50 H new ATOM 0 HD1 PHE A 27 12.411 5.258 -0.507 1.00 34.04 H new ATOM 0 HD2 PHE A 27 10.878 4.968 -4.471 1.00 23.13 H new ATOM 0 HE1 PHE A 27 12.844 7.650 -0.847 1.00 41.43 H new ATOM 0 HE2 PHE A 27 11.313 7.361 -4.815 1.00 40.14 H new ATOM 0 HZ PHE A 27 12.303 8.706 -3.006 1.00 74.11 H new HETATM 340 N DTH A 28 8.348 2.687 -2.177 1.00 24.32 N HETATM 341 CA DTH A 28 6.965 2.907 -2.578 1.00 72.11 C HETATM 342 CB DTH A 28 6.853 4.048 -3.607 1.00 30.12 C HETATM 343 CG2 DTH A 28 7.915 3.909 -4.687 1.00 23.12 C HETATM 344 OG1 DTH A 28 6.994 5.314 -2.952 1.00 21.50 O HETATM 345 C DTH A 28 6.089 3.235 -1.375 1.00 12.44 C HETATM 346 O DTH A 28 5.125 3.995 -1.484 1.00 4.22 O HETATM 0 HG23 DTH A 28 8.904 3.944 -4.231 1.00 23.12 H new HETATM 0 HG22 DTH A 28 7.787 2.958 -5.203 1.00 23.12 H new HETATM 0 HG21 DTH A 28 7.816 4.726 -5.402 1.00 23.12 H new HETATM 0 HG1 DTH A 28 7.480 5.194 -2.110 1.00 21.50 H new HETATM 0 HB DTH A 28 5.871 3.989 -4.076 1.00 30.12 H new ATOM 353 N LEU A 29 6.428 2.659 -0.227 1.00 71.40 N ATOM 354 CA LEU A 29 5.671 2.890 0.999 1.00 61.15 C ATOM 355 C LEU A 29 6.423 3.832 1.933 1.00 21.02 C ATOM 356 O LEU A 29 7.028 3.399 2.913 1.00 63.43 O ATOM 357 CB LEU A 29 5.394 1.563 1.708 1.00 54.41 C ATOM 358 CG LEU A 29 4.596 0.530 0.911 1.00 4.12 C ATOM 359 CD1 LEU A 29 5.530 -0.358 0.104 1.00 25.33 C ATOM 360 CD2 LEU A 29 3.731 -0.308 1.841 1.00 71.13 C ATOM 0 H LEU A 29 7.222 2.028 -0.119 1.00 71.40 H new ATOM 0 HA LEU A 29 4.723 3.356 0.730 1.00 61.15 H new ATOM 0 HB2 LEU A 29 6.349 1.118 1.988 1.00 54.41 H new ATOM 0 HB3 LEU A 29 4.856 1.773 2.633 1.00 54.41 H new ATOM 0 HG LEU A 29 3.942 1.059 0.218 1.00 4.12 H new ATOM 0 HD11 LEU A 29 4.945 -1.087 -0.457 1.00 25.33 H new ATOM 0 HD12 LEU A 29 6.106 0.255 -0.589 1.00 25.33 H new ATOM 0 HD13 LEU A 29 6.209 -0.879 0.778 1.00 25.33 H new ATOM 0 HD21 LEU A 29 3.170 -1.038 1.257 1.00 71.13 H new ATOM 0 HD22 LEU A 29 4.366 -0.828 2.558 1.00 71.13 H new ATOM 0 HD23 LEU A 29 3.036 0.341 2.375 1.00 71.13 H new ATOM 372 N GLY A 30 6.378 5.124 1.624 1.00 3.53 N ATOM 373 CA GLY A 30 7.058 6.108 2.447 1.00 35.14 C ATOM 374 C GLY A 30 6.256 7.385 2.606 1.00 71.42 C ATOM 375 O GLY A 30 5.337 7.451 3.422 1.00 72.01 O ATOM 0 H GLY A 30 5.883 5.507 0.819 1.00 3.53 H new ATOM 0 HA2 GLY A 30 7.254 5.681 3.431 1.00 35.14 H new ATOM 0 HA3 GLY A 30 8.025 6.343 2.003 1.00 35.14 H new TER 379 GLY A 30