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= -0.186 K(o=-0.19,f=-2.4!) USER MOD Single : A 12 SER OG : rot 117:sc= 1.17 USER MOD Single : A 16 SER OG : rot 140:sc= -0.388 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -73:sc= 0.0837 USER MOD Single : A 28 DTH OG1 : rot 22:sc= 0.916 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.499 -4.336 -2.550 1.00 51.22 N ATOM 2 CA GLY A 1 3.406 -3.584 -1.962 1.00 51.43 C ATOM 3 C GLY A 1 2.295 -3.304 -2.955 1.00 11.43 C ATOM 4 O GLY A 1 1.699 -4.228 -3.506 1.00 14.32 O ATOM 0 H1 GLY A 1 5.232 -4.502 -1.832 1.00 51.22 H new ATOM 0 H2 GLY A 1 4.144 -5.249 -2.899 1.00 51.22 H new ATOM 0 H3 GLY A 1 4.905 -3.797 -3.341 1.00 51.22 H new ATOM 0 HA2 GLY A 1 3.001 -4.139 -1.116 1.00 51.43 H new ATOM 0 HA3 GLY A 1 3.787 -2.640 -1.572 1.00 51.43 H new ATOM 8 N ASN A 2 2.015 -2.024 -3.182 1.00 20.32 N ATOM 9 CA ASN A 2 0.966 -1.625 -4.113 1.00 61.12 C ATOM 10 C ASN A 2 1.474 -1.659 -5.551 1.00 50.44 C ATOM 11 O ASN A 2 2.680 -1.668 -5.794 1.00 43.23 O ATOM 12 CB ASN A 2 0.459 -0.222 -3.772 1.00 61.40 C ATOM 13 CG ASN A 2 -0.281 -0.181 -2.449 1.00 50.01 C ATOM 14 OD1 ASN A 2 0.024 -0.942 -1.530 1.00 51.34 O ATOM 15 ND2 ASN A 2 -1.260 0.710 -2.347 1.00 10.43 N ATOM 0 H ASN A 2 2.500 -1.246 -2.734 1.00 20.32 H new ATOM 0 HA ASN A 2 0.143 -2.334 -4.020 1.00 61.12 H new ATOM 0 HB2 ASN A 2 1.303 0.467 -3.735 1.00 61.40 H new ATOM 0 HB3 ASN A 2 -0.202 0.126 -4.566 1.00 61.40 H new ATOM 0 HD21 ASN A 2 -1.794 0.784 -1.481 1.00 10.43 H new ATOM 0 HD22 ASN A 2 -1.478 1.320 -3.135 1.00 10.43 H new ATOM 22 N ALA A 3 0.544 -1.676 -6.501 1.00 65.11 N ATOM 23 CA ALA A 3 0.897 -1.706 -7.915 1.00 45.20 C ATOM 24 C ALA A 3 1.694 -0.466 -8.308 1.00 73.12 C ATOM 25 O ALA A 3 2.474 -0.494 -9.259 1.00 64.11 O ATOM 26 CB ALA A 3 -0.356 -1.823 -8.770 1.00 21.34 C ATOM 0 H ALA A 3 -0.459 -1.670 -6.317 1.00 65.11 H new ATOM 0 HA ALA A 3 1.525 -2.580 -8.089 1.00 45.20 H new ATOM 0 HB1 ALA A 3 -0.077 -1.844 -9.823 1.00 21.34 H new ATOM 0 HB2 ALA A 3 -0.885 -2.741 -8.516 1.00 21.34 H new ATOM 0 HB3 ALA A 3 -1.005 -0.967 -8.584 1.00 21.34 H new ATOM 32 N ALA A 4 1.490 0.621 -7.571 1.00 23.42 N ATOM 33 CA ALA A 4 2.190 1.870 -7.842 1.00 65.00 C ATOM 34 C ALA A 4 3.672 1.755 -7.498 1.00 73.02 C ATOM 35 O ALA A 4 4.535 2.134 -8.291 1.00 32.34 O ATOM 36 CB ALA A 4 1.553 3.012 -7.064 1.00 62.22 C ATOM 0 H ALA A 4 0.845 0.661 -6.782 1.00 23.42 H new ATOM 0 HA ALA A 4 2.106 2.080 -8.908 1.00 65.00 H new ATOM 0 HB1 ALA A 4 2.086 3.939 -7.276 1.00 62.22 H new ATOM 0 HB2 ALA A 4 0.510 3.117 -7.361 1.00 62.22 H new ATOM 0 HB3 ALA A 4 1.606 2.799 -5.996 1.00 62.22 H new ATOM 42 N CYS A 5 3.960 1.231 -6.312 1.00 31.23 N ATOM 43 CA CYS A 5 5.337 1.067 -5.862 1.00 32.24 C ATOM 44 C CYS A 5 6.102 0.122 -6.784 1.00 52.12 C ATOM 45 O CYS A 5 7.302 0.286 -7.002 1.00 3.23 O ATOM 46 CB CYS A 5 5.367 0.533 -4.428 1.00 72.33 C ATOM 47 SG CYS A 5 5.482 1.829 -3.154 1.00 15.31 S ATOM 0 H CYS A 5 3.258 0.912 -5.644 1.00 31.23 H new ATOM 0 HA CYS A 5 5.820 2.044 -5.889 1.00 32.24 H new ATOM 0 HB2 CYS A 5 4.467 -0.056 -4.252 1.00 72.33 H new ATOM 0 HB3 CYS A 5 6.215 -0.143 -4.321 1.00 72.33 H new ATOM 52 N VAL A 6 5.398 -0.867 -7.324 1.00 74.55 N ATOM 53 CA VAL A 6 6.009 -1.838 -8.225 1.00 11.13 C ATOM 54 C VAL A 6 6.654 -1.147 -9.421 1.00 73.42 C ATOM 55 O VAL A 6 7.767 -1.489 -9.822 1.00 73.33 O ATOM 56 CB VAL A 6 4.976 -2.861 -8.732 1.00 32.41 C ATOM 57 CG1 VAL A 6 5.629 -3.853 -9.682 1.00 72.43 C ATOM 58 CG2 VAL A 6 4.322 -3.582 -7.563 1.00 30.14 C ATOM 0 H VAL A 6 4.404 -1.018 -7.154 1.00 74.55 H new ATOM 0 HA VAL A 6 6.776 -2.361 -7.654 1.00 11.13 H new ATOM 0 HB VAL A 6 4.200 -2.326 -9.280 1.00 32.41 H new ATOM 0 HG11 VAL A 6 4.884 -4.568 -10.030 1.00 72.43 H new ATOM 0 HG12 VAL A 6 6.046 -3.319 -10.536 1.00 72.43 H new ATOM 0 HG13 VAL A 6 6.426 -4.384 -9.162 1.00 72.43 H new ATOM 0 HG21 VAL A 6 3.595 -4.301 -7.940 1.00 30.14 H new ATOM 0 HG22 VAL A 6 5.084 -4.105 -6.986 1.00 30.14 H new ATOM 0 HG23 VAL A 6 3.818 -2.857 -6.924 1.00 30.14 H new ATOM 68 N ILE A 7 5.948 -0.174 -9.987 1.00 32.22 N ATOM 69 CA ILE A 7 6.452 0.566 -11.137 1.00 24.32 C ATOM 70 C ILE A 7 7.664 1.410 -10.758 1.00 43.35 C ATOM 71 O ILE A 7 8.498 1.732 -11.604 1.00 0.41 O ATOM 72 CB ILE A 7 5.369 1.482 -11.736 1.00 62.01 C ATOM 73 CG1 ILE A 7 4.142 0.662 -12.138 1.00 72.32 C ATOM 74 CG2 ILE A 7 5.921 2.241 -12.933 1.00 51.44 C ATOM 75 CD1 ILE A 7 2.907 1.501 -12.381 1.00 42.14 C ATOM 0 H ILE A 7 5.025 0.120 -9.668 1.00 32.22 H new ATOM 0 HA ILE A 7 6.745 -0.172 -11.884 1.00 24.32 H new ATOM 0 HB ILE A 7 5.067 2.206 -10.979 1.00 62.01 H new ATOM 0 HG12 ILE A 7 4.372 0.099 -13.042 1.00 72.32 H new ATOM 0 HG13 ILE A 7 3.929 -0.065 -11.355 1.00 72.32 H new ATOM 0 HG21 ILE A 7 5.144 2.884 -13.346 1.00 51.44 H new ATOM 0 HG22 ILE A 7 6.768 2.851 -12.618 1.00 51.44 H new ATOM 0 HG23 ILE A 7 6.248 1.532 -13.694 1.00 51.44 H new ATOM 0 HD11 ILE A 7 2.077 0.853 -12.662 1.00 42.14 H new ATOM 0 HD12 ILE A 7 2.652 2.044 -11.471 1.00 42.14 H new ATOM 0 HD13 ILE A 7 3.102 2.211 -13.185 1.00 42.14 H new ATOM 87 N GLY A 8 7.756 1.765 -9.480 1.00 63.32 N ATOM 88 CA GLY A 8 8.871 2.567 -9.011 1.00 53.32 C ATOM 89 C GLY A 8 10.035 1.721 -8.535 1.00 14.13 C ATOM 90 O GLY A 8 11.165 2.201 -8.445 1.00 62.12 O ATOM 0 H GLY A 8 7.078 1.511 -8.761 1.00 63.32 H new ATOM 0 HA2 GLY A 8 9.207 3.222 -9.815 1.00 53.32 H new ATOM 0 HA3 GLY A 8 8.535 3.209 -8.196 1.00 53.32 H new ATOM 94 N CYS A 9 9.759 0.458 -8.226 1.00 52.42 N ATOM 95 CA CYS A 9 10.791 -0.457 -7.754 1.00 14.21 C ATOM 96 C CYS A 9 11.189 -1.440 -8.851 1.00 3.12 C ATOM 97 O CYS A 9 11.650 -2.546 -8.569 1.00 20.50 O ATOM 98 CB CYS A 9 10.299 -1.221 -6.523 1.00 22.01 C ATOM 99 SG CYS A 9 10.398 -0.273 -4.971 1.00 2.24 S ATOM 0 H CYS A 9 8.829 0.045 -8.294 1.00 52.42 H new ATOM 0 HA CYS A 9 11.667 0.131 -7.482 1.00 14.21 H new ATOM 0 HB2 CYS A 9 9.265 -1.524 -6.686 1.00 22.01 H new ATOM 0 HB3 CYS A 9 10.885 -2.134 -6.417 1.00 22.01 H new ATOM 104 N ILE A 10 11.009 -1.028 -10.101 1.00 11.30 N ATOM 105 CA ILE A 10 11.351 -1.871 -11.240 1.00 11.13 C ATOM 106 C ILE A 10 12.855 -2.113 -11.312 1.00 73.13 C ATOM 107 O ILE A 10 13.303 -3.237 -11.534 1.00 20.25 O ATOM 108 CB ILE A 10 10.878 -1.245 -12.565 1.00 64.44 C ATOM 109 CG1 ILE A 10 9.365 -1.020 -12.538 1.00 22.34 C ATOM 110 CG2 ILE A 10 11.266 -2.134 -13.738 1.00 12.00 C ATOM 111 CD1 ILE A 10 8.851 -0.223 -13.716 1.00 22.11 C ATOM 0 H ILE A 10 10.628 -0.115 -10.351 1.00 11.30 H new ATOM 0 HA ILE A 10 10.839 -2.822 -11.095 1.00 11.13 H new ATOM 0 HB ILE A 10 11.367 -0.279 -12.688 1.00 64.44 H new ATOM 0 HG12 ILE A 10 8.862 -1.987 -12.517 1.00 22.34 H new ATOM 0 HG13 ILE A 10 9.099 -0.503 -11.616 1.00 22.34 H new ATOM 0 HG21 ILE A 10 10.925 -1.679 -14.668 1.00 12.00 H new ATOM 0 HG22 ILE A 10 12.350 -2.248 -13.766 1.00 12.00 H new ATOM 0 HG23 ILE A 10 10.801 -3.113 -13.622 1.00 12.00 H new ATOM 0 HD11 ILE A 10 7.771 -0.103 -13.630 1.00 22.11 H new ATOM 0 HD12 ILE A 10 9.326 0.758 -13.726 1.00 22.11 H new ATOM 0 HD13 ILE A 10 9.085 -0.749 -14.641 1.00 22.11 H new ATOM 123 N GLY A 11 13.630 -1.050 -11.123 1.00 10.45 N ATOM 124 CA GLY A 11 15.076 -1.168 -11.169 1.00 14.24 C ATOM 125 C GLY A 11 15.768 -0.179 -10.252 1.00 13.31 C ATOM 126 O GLY A 11 16.952 0.112 -10.422 1.00 14.21 O ATOM 0 H GLY A 11 13.283 -0.109 -10.939 1.00 10.45 H new ATOM 0 HA2 GLY A 11 15.364 -2.181 -10.889 1.00 14.24 H new ATOM 0 HA3 GLY A 11 15.418 -1.011 -12.192 1.00 14.24 H new ATOM 130 N SER A 12 15.027 0.341 -9.278 1.00 25.02 N ATOM 131 CA SER A 12 15.576 1.308 -8.334 1.00 32.22 C ATOM 132 C SER A 12 16.689 0.681 -7.500 1.00 11.25 C ATOM 133 O SER A 12 17.699 1.322 -7.209 1.00 44.34 O ATOM 134 CB SER A 12 14.473 1.839 -7.416 1.00 74.34 C ATOM 135 OG SER A 12 13.811 2.946 -8.003 1.00 0.34 O ATOM 0 H SER A 12 14.046 0.109 -9.122 1.00 25.02 H new ATOM 0 HA SER A 12 15.995 2.137 -8.904 1.00 32.22 H new ATOM 0 HB2 SER A 12 13.753 1.047 -7.212 1.00 74.34 H new ATOM 0 HB3 SER A 12 14.903 2.134 -6.459 1.00 74.34 H new ATOM 0 HG SER A 12 12.870 2.720 -8.159 1.00 0.34 H new ATOM 141 N CYS A 13 16.496 -0.576 -7.116 1.00 61.54 N ATOM 142 CA CYS A 13 17.482 -1.292 -6.315 1.00 54.01 C ATOM 143 C CYS A 13 18.859 -1.235 -6.969 1.00 3.43 C ATOM 144 O CYS A 13 19.883 -1.209 -6.285 1.00 35.44 O ATOM 145 CB CYS A 13 17.055 -2.749 -6.126 1.00 21.03 C ATOM 146 SG CYS A 13 16.008 -3.033 -4.662 1.00 60.13 S ATOM 0 H CYS A 13 15.665 -1.121 -7.347 1.00 61.54 H new ATOM 0 HA CYS A 13 17.542 -0.808 -5.340 1.00 54.01 H new ATOM 0 HB2 CYS A 13 16.515 -3.076 -7.015 1.00 21.03 H new ATOM 0 HB3 CYS A 13 17.947 -3.371 -6.048 1.00 21.03 H new ATOM 151 N VAL A 14 18.877 -1.214 -8.298 1.00 3.03 N ATOM 152 CA VAL A 14 20.128 -1.158 -9.045 1.00 23.24 C ATOM 153 C VAL A 14 20.942 0.073 -8.663 1.00 12.33 C ATOM 154 O VAL A 14 22.168 0.014 -8.566 1.00 30.02 O ATOM 155 CB VAL A 14 19.875 -1.142 -10.564 1.00 13.43 C ATOM 156 CG1 VAL A 14 21.191 -1.154 -11.325 1.00 44.11 C ATOM 157 CG2 VAL A 14 19.003 -2.320 -10.971 1.00 11.22 C ATOM 0 H VAL A 14 18.039 -1.235 -8.880 1.00 3.03 H new ATOM 0 HA VAL A 14 20.690 -2.056 -8.788 1.00 23.24 H new ATOM 0 HB VAL A 14 19.346 -0.223 -10.817 1.00 13.43 H new ATOM 0 HG11 VAL A 14 20.992 -1.142 -12.397 1.00 44.11 H new ATOM 0 HG12 VAL A 14 21.775 -0.274 -11.055 1.00 44.11 H new ATOM 0 HG13 VAL A 14 21.751 -2.054 -11.070 1.00 44.11 H new ATOM 0 HG21 VAL A 14 18.834 -2.293 -12.048 1.00 11.22 H new ATOM 0 HG22 VAL A 14 19.503 -3.252 -10.705 1.00 11.22 H new ATOM 0 HG23 VAL A 14 18.046 -2.261 -10.452 1.00 11.22 H new ATOM 167 N ILE A 15 20.252 1.188 -8.446 1.00 75.24 N ATOM 168 CA ILE A 15 20.910 2.433 -8.073 1.00 42.53 C ATOM 169 C ILE A 15 21.545 2.327 -6.691 1.00 12.11 C ATOM 170 O ILE A 15 22.511 3.026 -6.385 1.00 31.34 O ATOM 171 CB ILE A 15 19.924 3.617 -8.084 1.00 23.45 C ATOM 172 CG1 ILE A 15 19.251 3.736 -9.452 1.00 71.23 C ATOM 173 CG2 ILE A 15 20.644 4.909 -7.727 1.00 32.31 C ATOM 174 CD1 ILE A 15 18.155 4.778 -9.498 1.00 22.20 C ATOM 0 H ILE A 15 19.237 1.254 -8.522 1.00 75.24 H new ATOM 0 HA ILE A 15 21.688 2.613 -8.815 1.00 42.53 H new ATOM 0 HB ILE A 15 19.153 3.435 -7.336 1.00 23.45 H new ATOM 0 HG12 ILE A 15 20.006 3.981 -10.199 1.00 71.23 H new ATOM 0 HG13 ILE A 15 18.833 2.768 -9.727 1.00 71.23 H new ATOM 0 HG21 ILE A 15 19.934 5.736 -7.739 1.00 32.31 H new ATOM 0 HG22 ILE A 15 21.080 4.819 -6.732 1.00 32.31 H new ATOM 0 HG23 ILE A 15 21.434 5.098 -8.454 1.00 32.31 H new ATOM 0 HD11 ILE A 15 17.723 4.807 -10.498 1.00 22.20 H new ATOM 0 HD12 ILE A 15 17.380 4.523 -8.775 1.00 22.20 H new ATOM 0 HD13 ILE A 15 18.572 5.755 -9.254 1.00 22.20 H new ATOM 186 N SER A 16 20.996 1.447 -5.860 1.00 30.31 N ATOM 187 CA SER A 16 21.507 1.249 -4.509 1.00 0.55 C ATOM 188 C SER A 16 22.472 0.069 -4.460 1.00 31.35 C ATOM 189 O SER A 16 22.515 -0.671 -3.477 1.00 14.42 O ATOM 190 CB SER A 16 20.352 1.020 -3.532 1.00 72.42 C ATOM 191 OG SER A 16 20.686 1.472 -2.231 1.00 72.04 O ATOM 0 H SER A 16 20.197 0.860 -6.099 1.00 30.31 H new ATOM 0 HA SER A 16 22.047 2.149 -4.216 1.00 0.55 H new ATOM 0 HB2 SER A 16 19.464 1.544 -3.885 1.00 72.42 H new ATOM 0 HB3 SER A 16 20.104 -0.041 -3.499 1.00 72.42 H new ATOM 0 HG SER A 16 19.909 1.914 -1.829 1.00 72.04 H new ATOM 197 N GLU A 17 23.244 -0.101 -5.528 1.00 44.00 N ATOM 198 CA GLU A 17 24.208 -1.192 -5.607 1.00 63.34 C ATOM 199 C GLU A 17 23.546 -2.528 -5.283 1.00 33.05 C ATOM 200 O GLU A 17 24.189 -3.444 -4.772 1.00 73.43 O ATOM 201 CB GLU A 17 25.375 -0.943 -4.649 1.00 52.32 C ATOM 202 CG GLU A 17 26.178 0.304 -4.979 1.00 55.43 C ATOM 203 CD GLU A 17 26.966 0.167 -6.267 1.00 63.41 C ATOM 204 OE1 GLU A 17 27.218 -0.982 -6.688 1.00 24.15 O ATOM 205 OE2 GLU A 17 27.332 1.206 -6.854 1.00 14.40 O ATOM 0 H GLU A 17 23.221 0.502 -6.350 1.00 44.00 H new ATOM 0 HA GLU A 17 24.588 -1.232 -6.628 1.00 63.34 H new ATOM 0 HB2 GLU A 17 24.988 -0.858 -3.633 1.00 52.32 H new ATOM 0 HB3 GLU A 17 26.039 -1.807 -4.666 1.00 52.32 H new ATOM 0 HG2 GLU A 17 25.503 1.156 -5.060 1.00 55.43 H new ATOM 0 HG3 GLU A 17 26.864 0.518 -4.159 1.00 55.43 H new ATOM 212 N GLY A 18 22.254 -2.630 -5.582 1.00 42.10 N ATOM 213 CA GLY A 18 21.525 -3.856 -5.315 1.00 2.24 C ATOM 214 C GLY A 18 21.698 -4.333 -3.886 1.00 61.54 C ATOM 215 O GLY A 18 21.899 -5.524 -3.643 1.00 41.22 O ATOM 0 H GLY A 18 21.700 -1.885 -6.004 1.00 42.10 H new ATOM 0 HA2 GLY A 18 20.466 -3.696 -5.516 1.00 2.24 H new ATOM 0 HA3 GLY A 18 21.865 -4.634 -5.998 1.00 2.24 H new ATOM 219 N ILE A 19 21.622 -3.404 -2.940 1.00 53.00 N ATOM 220 CA ILE A 19 21.772 -3.737 -1.529 1.00 31.00 C ATOM 221 C ILE A 19 20.600 -4.578 -1.035 1.00 31.11 C ATOM 222 O ILE A 19 20.726 -5.333 -0.072 1.00 23.03 O ATOM 223 CB ILE A 19 21.882 -2.470 -0.660 1.00 64.22 C ATOM 224 CG1 ILE A 19 20.723 -1.518 -0.959 1.00 14.13 C ATOM 225 CG2 ILE A 19 23.217 -1.779 -0.898 1.00 72.43 C ATOM 226 CD1 ILE A 19 20.608 -0.378 0.029 1.00 55.34 C ATOM 0 H ILE A 19 21.457 -2.414 -3.125 1.00 53.00 H new ATOM 0 HA ILE A 19 22.693 -4.312 -1.437 1.00 31.00 H new ATOM 0 HB ILE A 19 21.827 -2.761 0.389 1.00 64.22 H new ATOM 0 HG12 ILE A 19 20.849 -1.108 -1.961 1.00 14.13 H new ATOM 0 HG13 ILE A 19 19.791 -2.083 -0.960 1.00 14.13 H new ATOM 0 HG21 ILE A 19 23.280 -0.885 -0.277 1.00 72.43 H new ATOM 0 HG22 ILE A 19 24.029 -2.458 -0.640 1.00 72.43 H new ATOM 0 HG23 ILE A 19 23.299 -1.498 -1.948 1.00 72.43 H new ATOM 0 HD11 ILE A 19 19.765 0.257 -0.244 1.00 55.34 H new ATOM 0 HD12 ILE A 19 20.451 -0.779 1.030 1.00 55.34 H new ATOM 0 HD13 ILE A 19 21.525 0.211 0.014 1.00 55.34 H new ATOM 238 N GLY A 20 19.458 -4.443 -1.703 1.00 62.32 N ATOM 239 CA GLY A 20 18.280 -5.198 -1.319 1.00 30.24 C ATOM 240 C GLY A 20 17.020 -4.687 -1.988 1.00 71.14 C ATOM 241 O GLY A 20 16.336 -3.814 -1.455 1.00 51.42 O ATOM 0 H GLY A 20 19.328 -3.824 -2.503 1.00 62.32 H new ATOM 0 HA2 GLY A 20 18.425 -6.247 -1.577 1.00 30.24 H new ATOM 0 HA3 GLY A 20 18.158 -5.150 -0.237 1.00 30.24 H new ATOM 245 N SER A 21 16.713 -5.231 -3.162 1.00 33.44 N ATOM 246 CA SER A 21 15.529 -4.821 -3.908 1.00 62.11 C ATOM 247 C SER A 21 14.268 -5.004 -3.070 1.00 34.51 C ATOM 248 O SER A 21 13.277 -4.295 -3.253 1.00 65.04 O ATOM 249 CB SER A 21 15.415 -5.624 -5.205 1.00 74.31 C ATOM 250 OG SER A 21 15.069 -6.973 -4.941 1.00 24.11 O ATOM 0 H SER A 21 17.268 -5.956 -3.617 1.00 33.44 H new ATOM 0 HA SER A 21 15.631 -3.763 -4.151 1.00 62.11 H new ATOM 0 HB2 SER A 21 14.663 -5.172 -5.851 1.00 74.31 H new ATOM 0 HB3 SER A 21 16.362 -5.587 -5.744 1.00 74.31 H new ATOM 0 HG SER A 21 15.001 -7.465 -5.786 1.00 24.11 H new ATOM 255 N LEU A 22 14.311 -5.961 -2.149 1.00 73.23 N ATOM 256 CA LEU A 22 13.172 -6.240 -1.281 1.00 53.53 C ATOM 257 C LEU A 22 12.772 -4.997 -0.492 1.00 41.11 C ATOM 258 O LEU A 22 11.593 -4.652 -0.412 1.00 31.45 O ATOM 259 CB LEU A 22 13.505 -7.382 -0.321 1.00 32.43 C ATOM 260 CG LEU A 22 12.329 -7.963 0.465 1.00 75.31 C ATOM 261 CD1 LEU A 22 12.627 -9.391 0.896 1.00 42.15 C ATOM 262 CD2 LEU A 22 12.014 -7.094 1.674 1.00 74.41 C ATOM 0 H LEU A 22 15.122 -6.557 -1.984 1.00 73.23 H new ATOM 0 HA LEU A 22 12.332 -6.535 -1.909 1.00 53.53 H new ATOM 0 HB2 LEU A 22 13.967 -8.187 -0.892 1.00 32.43 H new ATOM 0 HB3 LEU A 22 14.251 -7.027 0.390 1.00 32.43 H new ATOM 0 HG LEU A 22 11.454 -7.977 -0.185 1.00 75.31 H new ATOM 0 HD11 LEU A 22 11.779 -9.787 1.454 1.00 42.15 H new ATOM 0 HD12 LEU A 22 12.802 -10.008 0.015 1.00 42.15 H new ATOM 0 HD13 LEU A 22 13.514 -9.402 1.529 1.00 42.15 H new ATOM 0 HD21 LEU A 22 11.175 -7.523 2.221 1.00 74.41 H new ATOM 0 HD22 LEU A 22 12.886 -7.047 2.326 1.00 74.41 H new ATOM 0 HD23 LEU A 22 11.755 -6.089 1.342 1.00 74.41 H new ATOM 274 N VAL A 23 13.763 -4.326 0.088 1.00 74.25 N ATOM 275 CA VAL A 23 13.515 -3.120 0.868 1.00 41.44 C ATOM 276 C VAL A 23 13.411 -1.894 -0.034 1.00 31.35 C ATOM 277 O VAL A 23 12.775 -0.903 0.321 1.00 51.54 O ATOM 278 CB VAL A 23 14.627 -2.885 1.907 1.00 21.43 C ATOM 279 CG1 VAL A 23 15.980 -2.760 1.223 1.00 11.44 C ATOM 280 CG2 VAL A 23 14.325 -1.649 2.741 1.00 72.41 C ATOM 0 H VAL A 23 14.745 -4.598 0.032 1.00 74.25 H new ATOM 0 HA VAL A 23 12.568 -3.268 1.387 1.00 41.44 H new ATOM 0 HB VAL A 23 14.663 -3.745 2.575 1.00 21.43 H new ATOM 0 HG11 VAL A 23 16.753 -2.594 1.973 1.00 11.44 H new ATOM 0 HG12 VAL A 23 16.197 -3.677 0.675 1.00 11.44 H new ATOM 0 HG13 VAL A 23 15.961 -1.919 0.530 1.00 11.44 H new ATOM 0 HG21 VAL A 23 15.121 -1.498 3.470 1.00 72.41 H new ATOM 0 HG22 VAL A 23 14.260 -0.778 2.090 1.00 72.41 H new ATOM 0 HG23 VAL A 23 13.377 -1.784 3.262 1.00 72.41 H new ATOM 290 N GLY A 24 14.040 -1.971 -1.202 1.00 43.43 N ATOM 291 CA GLY A 24 14.006 -0.861 -2.137 1.00 70.12 C ATOM 292 C GLY A 24 12.594 -0.495 -2.550 1.00 43.34 C ATOM 293 O GLY A 24 12.250 0.685 -2.635 1.00 32.30 O ATOM 0 H GLY A 24 14.572 -2.782 -1.518 1.00 43.43 H new ATOM 0 HA2 GLY A 24 14.485 0.007 -1.684 1.00 70.12 H new ATOM 0 HA3 GLY A 24 14.586 -1.119 -3.024 1.00 70.12 H new ATOM 297 N THR A 25 11.774 -1.508 -2.811 1.00 14.34 N ATOM 298 CA THR A 25 10.393 -1.287 -3.220 1.00 55.42 C ATOM 299 C THR A 25 9.637 -0.461 -2.185 1.00 23.34 C ATOM 300 O THR A 25 8.635 0.180 -2.499 1.00 61.20 O ATOM 301 CB THR A 25 9.651 -2.619 -3.438 1.00 50.00 C ATOM 302 OG1 THR A 25 9.358 -3.229 -2.176 1.00 1.31 O ATOM 303 CG2 THR A 25 10.484 -3.569 -4.285 1.00 74.41 C ATOM 0 H THR A 25 12.043 -2.490 -2.746 1.00 14.34 H new ATOM 0 HA THR A 25 10.427 -0.740 -4.162 1.00 55.42 H new ATOM 0 HB THR A 25 8.720 -2.409 -3.964 1.00 50.00 H new ATOM 0 HG1 THR A 25 10.181 -3.595 -1.791 1.00 1.31 H new ATOM 0 HG21 THR A 25 9.940 -4.503 -4.426 1.00 74.41 H new ATOM 0 HG22 THR A 25 10.681 -3.114 -5.256 1.00 74.41 H new ATOM 0 HG23 THR A 25 11.429 -3.772 -3.781 1.00 74.41 H new ATOM 310 N ALA A 26 10.125 -0.481 -0.949 1.00 23.24 N ATOM 311 CA ALA A 26 9.498 0.268 0.133 1.00 75.03 C ATOM 312 C ALA A 26 9.382 1.747 -0.219 1.00 41.22 C ATOM 313 O ALA A 26 8.516 2.453 0.298 1.00 1.04 O ATOM 314 CB ALA A 26 10.283 0.090 1.423 1.00 2.24 C ATOM 0 H ALA A 26 10.953 -1.008 -0.672 1.00 23.24 H new ATOM 0 HA ALA A 26 8.491 -0.124 0.277 1.00 75.03 H new ATOM 0 HB1 ALA A 26 9.803 0.655 2.222 1.00 2.24 H new ATOM 0 HB2 ALA A 26 10.309 -0.966 1.690 1.00 2.24 H new ATOM 0 HB3 ALA A 26 11.301 0.454 1.283 1.00 2.24 H new ATOM 320 N PHE A 27 10.261 2.211 -1.102 1.00 14.02 N ATOM 321 CA PHE A 27 10.258 3.608 -1.521 1.00 61.45 C ATOM 322 C PHE A 27 8.868 4.033 -1.987 1.00 5.25 C ATOM 323 O PHE A 27 8.488 5.198 -1.861 1.00 62.14 O ATOM 324 CB PHE A 27 11.273 3.826 -2.645 1.00 5.40 C ATOM 325 CG PHE A 27 11.275 5.227 -3.188 1.00 34.04 C ATOM 326 CD1 PHE A 27 11.451 6.311 -2.343 1.00 43.11 C ATOM 327 CD2 PHE A 27 11.098 5.459 -4.542 1.00 45.41 C ATOM 328 CE1 PHE A 27 11.453 7.601 -2.839 1.00 43.21 C ATOM 329 CE2 PHE A 27 11.100 6.747 -5.044 1.00 11.11 C ATOM 330 CZ PHE A 27 11.276 7.819 -4.191 1.00 43.43 C ATOM 0 H PHE A 27 10.984 1.640 -1.541 1.00 14.02 H new ATOM 0 HA PHE A 27 10.537 4.220 -0.663 1.00 61.45 H new ATOM 0 HB2 PHE A 27 12.270 3.587 -2.275 1.00 5.40 H new ATOM 0 HB3 PHE A 27 11.059 3.131 -3.457 1.00 5.40 H new ATOM 0 HD1 PHE A 27 11.588 6.146 -1.285 1.00 43.11 H new ATOM 0 HD2 PHE A 27 10.957 4.625 -5.213 1.00 45.41 H new ATOM 0 HE1 PHE A 27 11.593 8.437 -2.170 1.00 43.21 H new ATOM 0 HE2 PHE A 27 10.964 6.915 -6.102 1.00 11.11 H new ATOM 0 HZ PHE A 27 11.275 8.826 -4.581 1.00 43.43 H new HETATM 340 N DTH A 28 8.113 3.081 -2.525 1.00 25.40 N HETATM 341 CA DTH A 28 6.766 3.355 -3.009 1.00 24.13 C HETATM 342 CB DTH A 28 6.793 4.185 -4.306 1.00 4.33 C HETATM 343 CG2 DTH A 28 7.823 3.633 -5.280 1.00 40.52 C HETATM 344 OG1 DTH A 28 7.097 5.552 -4.006 1.00 43.21 O HETATM 345 C DTH A 28 5.946 4.098 -1.960 1.00 64.11 C HETATM 346 O DTH A 28 5.078 4.906 -2.294 1.00 23.52 O HETATM 0 HG23 DTH A 28 8.811 3.666 -4.822 1.00 40.52 H new HETATM 0 HG22 DTH A 28 7.573 2.602 -5.529 1.00 40.52 H new HETATM 0 HG21 DTH A 28 7.824 4.235 -6.189 1.00 40.52 H new HETATM 0 HG1 DTH A 28 7.555 5.603 -3.141 1.00 43.21 H new HETATM 0 HB DTH A 28 5.809 4.125 -4.770 1.00 4.33 H new ATOM 353 N LEU A 29 6.226 3.820 -0.692 1.00 11.05 N ATOM 354 CA LEU A 29 5.513 4.462 0.407 1.00 0.34 C ATOM 355 C LEU A 29 6.223 5.739 0.845 1.00 44.23 C ATOM 356 O LEU A 29 5.604 6.795 0.968 1.00 2.13 O ATOM 357 CB LEU A 29 5.390 3.502 1.592 1.00 41.21 C ATOM 358 CG LEU A 29 4.572 2.234 1.346 1.00 51.01 C ATOM 359 CD1 LEU A 29 4.611 1.328 2.567 1.00 42.31 C ATOM 360 CD2 LEU A 29 3.136 2.587 0.987 1.00 12.13 C ATOM 0 H LEU A 29 6.941 3.155 -0.399 1.00 11.05 H new ATOM 0 HA LEU A 29 4.515 4.725 0.055 1.00 0.34 H new ATOM 0 HB2 LEU A 29 6.393 3.209 1.902 1.00 41.21 H new ATOM 0 HB3 LEU A 29 4.943 4.042 2.427 1.00 41.21 H new ATOM 0 HG LEU A 29 5.014 1.697 0.507 1.00 51.01 H new ATOM 0 HD11 LEU A 29 4.023 0.431 2.373 1.00 42.31 H new ATOM 0 HD12 LEU A 29 5.643 1.047 2.779 1.00 42.31 H new ATOM 0 HD13 LEU A 29 4.195 1.856 3.425 1.00 42.31 H new ATOM 0 HD21 LEU A 29 2.569 1.672 0.815 1.00 12.13 H new ATOM 0 HD22 LEU A 29 2.683 3.147 1.806 1.00 12.13 H new ATOM 0 HD23 LEU A 29 3.126 3.195 0.083 1.00 12.13 H new ATOM 372 N GLY A 30 7.529 5.635 1.076 1.00 72.02 N ATOM 373 CA GLY A 30 8.302 6.789 1.495 1.00 45.14 C ATOM 374 C GLY A 30 9.600 6.401 2.176 1.00 52.10 C ATOM 375 O GLY A 30 10.013 7.037 3.146 1.00 64.54 O ATOM 0 H GLY A 30 8.065 4.772 0.980 1.00 72.02 H new ATOM 0 HA2 GLY A 30 8.522 7.410 0.627 1.00 45.14 H new ATOM 0 HA3 GLY A 30 7.705 7.395 2.176 1.00 45.14 H new TER 379 GLY A 30