USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 247 hydrogens (0 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 Single : A 10 ASN : amide:sc= -0.0941 K(o=-0.094,f=-1) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= -2.65 K(o=-2.6,f=-4.7) USER MOD Single : A 18 HIS : no HE2:sc= 0.314 K(o=0.31,f=-3.9!) USER MOD Single : A 20 SER OG : rot 170:sc= -0.032 USER MOD Single : A 22 LYS NZ :NH3+ 151:sc= -0.256 (180deg=-1.27) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.107 K(o=-0.11,f=-0.71) USER MOD ----------------------------------------------------------------- ATOM 32 N GLY A 3 6.074 -2.504 -3.972 1.00 34.15 N ATOM 33 CA GLY A 3 7.407 -2.675 -4.518 1.00 70.13 C ATOM 34 C GLY A 3 8.491 -2.454 -3.482 1.00 62.22 C ATOM 35 O GLY A 3 9.597 -2.022 -3.812 1.00 15.12 O ATOM 0 HA2 GLY A 3 7.502 -3.680 -4.929 1.00 70.13 H new ATOM 0 HA3 GLY A 3 7.550 -1.978 -5.344 1.00 70.13 H new ATOM 39 N LEU A 4 8.176 -2.750 -2.226 1.00 53.41 N ATOM 40 CA LEU A 4 9.131 -2.579 -1.137 1.00 23.30 C ATOM 41 C LEU A 4 10.023 -3.809 -0.998 1.00 31.04 C ATOM 42 O LEU A 4 11.245 -3.718 -1.111 1.00 72.02 O ATOM 43 CB LEU A 4 8.395 -2.318 0.178 1.00 54.32 C ATOM 44 CG LEU A 4 8.106 -0.852 0.505 1.00 33.32 C ATOM 45 CD1 LEU A 4 7.287 -0.742 1.782 1.00 24.04 C ATOM 46 CD2 LEU A 4 9.404 -0.068 0.632 1.00 74.21 C ATOM 0 H LEU A 4 7.266 -3.110 -1.936 1.00 53.41 H new ATOM 0 HA LEU A 4 9.760 -1.720 -1.370 1.00 23.30 H new ATOM 0 HB2 LEU A 4 7.448 -2.858 0.155 1.00 54.32 H new ATOM 0 HB3 LEU A 4 8.984 -2.742 0.991 1.00 54.32 H new ATOM 0 HG LEU A 4 7.526 -0.424 -0.313 1.00 33.32 H new ATOM 0 HD11 LEU A 4 7.091 0.308 1.999 1.00 24.04 H new ATOM 0 HD12 LEU A 4 6.341 -1.269 1.654 1.00 24.04 H new ATOM 0 HD13 LEU A 4 7.841 -1.186 2.609 1.00 24.04 H new ATOM 0 HD21 LEU A 4 9.179 0.973 0.865 1.00 74.21 H new ATOM 0 HD22 LEU A 4 10.011 -0.495 1.430 1.00 74.21 H new ATOM 0 HD23 LEU A 4 9.953 -0.119 -0.308 1.00 74.21 H new ATOM 58 N ALA A 5 9.403 -4.959 -0.753 1.00 14.42 N ATOM 59 CA ALA A 5 10.139 -6.207 -0.602 1.00 63.34 C ATOM 60 C ALA A 5 9.804 -7.181 -1.727 1.00 22.31 C ATOM 61 O ALA A 5 10.607 -8.049 -2.068 1.00 3.11 O ATOM 62 CB ALA A 5 9.841 -6.837 0.750 1.00 14.32 C ATOM 0 H ALA A 5 8.392 -5.051 -0.655 1.00 14.42 H new ATOM 0 HA ALA A 5 11.204 -5.980 -0.657 1.00 63.34 H new ATOM 0 HB1 ALA A 5 10.398 -7.769 0.848 1.00 14.32 H new ATOM 0 HB2 ALA A 5 10.137 -6.152 1.544 1.00 14.32 H new ATOM 0 HB3 ALA A 5 8.773 -7.043 0.828 1.00 14.32 H new ATOM 68 N GLU A 6 8.613 -7.032 -2.298 1.00 42.51 N ATOM 69 CA GLU A 6 8.173 -7.900 -3.383 1.00 74.13 C ATOM 70 C GLU A 6 9.162 -7.864 -4.545 1.00 13.12 C ATOM 71 O GLU A 6 9.538 -8.903 -5.086 1.00 21.11 O ATOM 72 CB GLU A 6 6.783 -7.482 -3.869 1.00 42.20 C ATOM 73 CG GLU A 6 5.648 -8.113 -3.081 1.00 55.12 C ATOM 74 CD GLU A 6 4.344 -8.140 -3.856 1.00 44.22 C ATOM 75 OE1 GLU A 6 3.327 -8.593 -3.290 1.00 5.31 O ATOM 76 OE2 GLU A 6 4.341 -7.709 -5.028 1.00 43.20 O ATOM 0 H GLU A 6 7.936 -6.319 -2.027 1.00 42.51 H new ATOM 0 HA GLU A 6 8.125 -8.920 -3.001 1.00 74.13 H new ATOM 0 HB2 GLU A 6 6.697 -6.397 -3.808 1.00 42.20 H new ATOM 0 HB3 GLU A 6 6.678 -7.752 -4.920 1.00 42.20 H new ATOM 0 HG2 GLU A 6 5.924 -9.131 -2.806 1.00 55.12 H new ATOM 0 HG3 GLU A 6 5.503 -7.560 -2.153 1.00 55.12 H new ATOM 83 N ALA A 7 9.578 -6.660 -4.923 1.00 12.33 N ATOM 84 CA ALA A 7 10.524 -6.487 -6.018 1.00 74.23 C ATOM 85 C ALA A 7 11.783 -7.317 -5.792 1.00 50.30 C ATOM 86 O ALA A 7 12.209 -8.068 -6.670 1.00 54.10 O ATOM 87 CB ALA A 7 10.880 -5.017 -6.181 1.00 51.04 C ATOM 0 H ALA A 7 9.274 -5.789 -4.487 1.00 12.33 H new ATOM 0 HA ALA A 7 10.049 -6.838 -6.934 1.00 74.23 H new ATOM 0 HB1 ALA A 7 11.587 -4.903 -7.002 1.00 51.04 H new ATOM 0 HB2 ALA A 7 9.977 -4.446 -6.398 1.00 51.04 H new ATOM 0 HB3 ALA A 7 11.331 -4.648 -5.260 1.00 51.04 H new ATOM 93 N ILE A 8 12.375 -7.175 -4.611 1.00 33.32 N ATOM 94 CA ILE A 8 13.585 -7.912 -4.270 1.00 63.33 C ATOM 95 C ILE A 8 13.339 -9.417 -4.298 1.00 12.11 C ATOM 96 O ILE A 8 14.193 -10.188 -4.735 1.00 34.03 O ATOM 97 CB ILE A 8 14.113 -7.515 -2.879 1.00 64.40 C ATOM 98 CG1 ILE A 8 14.528 -6.043 -2.868 1.00 10.31 C ATOM 99 CG2 ILE A 8 15.283 -8.404 -2.483 1.00 45.35 C ATOM 100 CD1 ILE A 8 13.421 -5.106 -2.437 1.00 32.51 C ATOM 0 H ILE A 8 12.036 -6.556 -3.874 1.00 33.32 H new ATOM 0 HA ILE A 8 14.333 -7.655 -5.020 1.00 63.33 H new ATOM 0 HB ILE A 8 13.314 -7.653 -2.150 1.00 64.40 H new ATOM 0 HG12 ILE A 8 15.379 -5.919 -2.199 1.00 10.31 H new ATOM 0 HG13 ILE A 8 14.864 -5.761 -3.866 1.00 10.31 H new ATOM 0 HG21 ILE A 8 15.645 -8.111 -1.498 1.00 45.35 H new ATOM 0 HG22 ILE A 8 14.957 -9.444 -2.456 1.00 45.35 H new ATOM 0 HG23 ILE A 8 16.086 -8.295 -3.212 1.00 45.35 H new ATOM 0 HD11 ILE A 8 13.787 -4.079 -2.453 1.00 32.51 H new ATOM 0 HD12 ILE A 8 12.577 -5.201 -3.120 1.00 32.51 H new ATOM 0 HD13 ILE A 8 13.101 -5.362 -1.427 1.00 32.51 H new ATOM 112 N ALA A 9 12.165 -9.827 -3.830 1.00 34.40 N ATOM 113 CA ALA A 9 11.804 -11.239 -3.805 1.00 33.44 C ATOM 114 C ALA A 9 11.310 -11.705 -5.170 1.00 45.45 C ATOM 115 O ALA A 9 10.958 -12.869 -5.350 1.00 30.53 O ATOM 116 CB ALA A 9 10.743 -11.494 -2.744 1.00 23.05 C ATOM 0 H ALA A 9 11.448 -9.202 -3.463 1.00 34.40 H new ATOM 0 HA ALA A 9 12.698 -11.811 -3.556 1.00 33.44 H new ATOM 0 HB1 ALA A 9 10.483 -12.552 -2.737 1.00 23.05 H new ATOM 0 HB2 ALA A 9 11.130 -11.209 -1.766 1.00 23.05 H new ATOM 0 HB3 ALA A 9 9.855 -10.904 -2.969 1.00 23.05 H new ATOM 122 N ASN A 10 11.288 -10.786 -6.131 1.00 12.13 N ATOM 123 CA ASN A 10 10.836 -11.102 -7.481 1.00 21.42 C ATOM 124 C ASN A 10 11.970 -11.703 -8.307 1.00 13.51 C ATOM 125 O ASN A 10 11.738 -12.300 -9.359 1.00 3.51 O ATOM 126 CB ASN A 10 10.298 -9.846 -8.169 1.00 24.02 C ATOM 127 CG ASN A 10 9.269 -10.167 -9.235 1.00 42.44 C ATOM 128 OD1 ASN A 10 8.463 -11.084 -9.080 1.00 14.51 O ATOM 129 ND2 ASN A 10 9.293 -9.410 -10.327 1.00 21.23 N ATOM 0 H ASN A 10 11.578 -9.817 -5.999 1.00 12.13 H new ATOM 0 HA ASN A 10 10.035 -11.838 -7.407 1.00 21.42 H new ATOM 0 HB2 ASN A 10 9.851 -9.189 -7.423 1.00 24.02 H new ATOM 0 HB3 ASN A 10 11.126 -9.299 -8.620 1.00 24.02 H new ATOM 0 HD21 ASN A 10 8.625 -9.579 -11.079 1.00 21.23 H new ATOM 0 HD22 ASN A 10 9.979 -8.660 -10.413 1.00 21.23 H new ATOM 136 N THR A 11 13.197 -11.540 -7.823 1.00 64.51 N ATOM 137 CA THR A 11 14.367 -12.065 -8.516 1.00 24.11 C ATOM 138 C THR A 11 15.013 -13.197 -7.725 1.00 73.53 C ATOM 139 O THR A 11 15.681 -14.062 -8.292 1.00 45.45 O ATOM 140 CB THR A 11 15.416 -10.963 -8.762 1.00 34.53 C ATOM 141 OG1 THR A 11 16.461 -11.461 -9.604 1.00 60.21 O ATOM 142 CG2 THR A 11 16.006 -10.475 -7.447 1.00 74.14 C ATOM 0 H THR A 11 13.406 -11.049 -6.954 1.00 64.51 H new ATOM 0 HA THR A 11 14.020 -12.448 -9.476 1.00 24.11 H new ATOM 0 HB THR A 11 14.922 -10.125 -9.254 1.00 34.53 H new ATOM 0 HG1 THR A 11 17.123 -10.754 -9.757 1.00 60.21 H new ATOM 0 HG21 THR A 11 16.744 -9.698 -7.645 1.00 74.14 H new ATOM 0 HG22 THR A 11 15.212 -10.070 -6.820 1.00 74.14 H new ATOM 0 HG23 THR A 11 16.486 -11.307 -6.932 1.00 74.14 H new ATOM 150 N VAL A 12 14.808 -13.188 -6.412 1.00 14.10 N ATOM 151 CA VAL A 12 15.368 -14.216 -5.543 1.00 42.12 C ATOM 152 C VAL A 12 14.912 -15.606 -5.972 1.00 22.15 C ATOM 153 O VAL A 12 15.561 -16.605 -5.662 1.00 42.14 O ATOM 154 CB VAL A 12 14.969 -13.987 -4.073 1.00 65.02 C ATOM 155 CG1 VAL A 12 15.378 -12.594 -3.620 1.00 14.43 C ATOM 156 CG2 VAL A 12 13.475 -14.201 -3.888 1.00 12.44 C ATOM 0 H VAL A 12 14.258 -12.480 -5.926 1.00 14.10 H new ATOM 0 HA VAL A 12 16.452 -14.149 -5.631 1.00 42.12 H new ATOM 0 HB VAL A 12 15.496 -14.713 -3.453 1.00 65.02 H new ATOM 0 HG11 VAL A 12 15.088 -12.450 -2.579 1.00 14.43 H new ATOM 0 HG12 VAL A 12 16.458 -12.483 -3.714 1.00 14.43 H new ATOM 0 HG13 VAL A 12 14.881 -11.849 -4.241 1.00 14.43 H new ATOM 0 HG21 VAL A 12 13.210 -14.035 -2.844 1.00 12.44 H new ATOM 0 HG22 VAL A 12 12.926 -13.500 -4.517 1.00 12.44 H new ATOM 0 HG23 VAL A 12 13.216 -15.221 -4.170 1.00 12.44 H new ATOM 166 N GLN A 13 13.792 -15.662 -6.685 1.00 43.21 N ATOM 167 CA GLN A 13 13.249 -16.930 -7.156 1.00 23.51 C ATOM 168 C GLN A 13 14.313 -17.738 -7.893 1.00 52.31 C ATOM 169 O GLN A 13 14.466 -18.937 -7.664 1.00 14.05 O ATOM 170 CB GLN A 13 12.050 -16.687 -8.073 1.00 52.04 C ATOM 171 CG GLN A 13 10.973 -15.814 -7.449 1.00 5.02 C ATOM 172 CD GLN A 13 9.622 -15.989 -8.113 1.00 32.45 C ATOM 173 OE1 GLN A 13 9.536 -16.259 -9.311 1.00 1.10 O ATOM 174 NE2 GLN A 13 8.556 -15.837 -7.335 1.00 61.41 N ATOM 0 H GLN A 13 13.243 -14.844 -6.949 1.00 43.21 H new ATOM 0 HA GLN A 13 12.922 -17.501 -6.287 1.00 23.51 H new ATOM 0 HB2 GLN A 13 12.397 -16.219 -8.994 1.00 52.04 H new ATOM 0 HB3 GLN A 13 11.613 -17.647 -8.348 1.00 52.04 H new ATOM 0 HG2 GLN A 13 10.886 -16.053 -6.389 1.00 5.02 H new ATOM 0 HG3 GLN A 13 11.274 -14.769 -7.517 1.00 5.02 H new ATOM 0 HE21 GLN A 13 8.674 -15.613 -6.347 1.00 61.41 H new ATOM 0 HE22 GLN A 13 7.620 -15.944 -7.726 1.00 61.41 H new ATOM 183 N ALA A 14 15.045 -17.072 -8.780 1.00 3.43 N ATOM 184 CA ALA A 14 16.096 -17.727 -9.549 1.00 55.23 C ATOM 185 C ALA A 14 17.476 -17.258 -9.104 1.00 25.03 C ATOM 186 O ALA A 14 18.471 -17.959 -9.291 1.00 54.44 O ATOM 187 CB ALA A 14 15.902 -17.466 -11.036 1.00 14.13 C ATOM 0 H ALA A 14 14.929 -16.079 -8.984 1.00 3.43 H new ATOM 0 HA ALA A 14 16.030 -18.800 -9.367 1.00 55.23 H new ATOM 0 HB1 ALA A 14 16.694 -17.961 -11.599 1.00 14.13 H new ATOM 0 HB2 ALA A 14 14.934 -17.857 -11.351 1.00 14.13 H new ATOM 0 HB3 ALA A 14 15.939 -16.393 -11.225 1.00 14.13 H new ATOM 193 N ALA A 15 17.530 -16.069 -8.513 1.00 45.54 N ATOM 194 CA ALA A 15 18.790 -15.507 -8.040 1.00 74.11 C ATOM 195 C ALA A 15 19.214 -16.146 -6.722 1.00 44.41 C ATOM 196 O ALA A 15 20.365 -16.553 -6.562 1.00 54.13 O ATOM 197 CB ALA A 15 18.669 -13.999 -7.883 1.00 51.52 C ATOM 0 H ALA A 15 16.716 -15.476 -8.350 1.00 45.54 H new ATOM 0 HA ALA A 15 19.558 -15.723 -8.783 1.00 74.11 H new ATOM 0 HB1 ALA A 15 19.617 -13.593 -7.529 1.00 51.52 H new ATOM 0 HB2 ALA A 15 18.419 -13.552 -8.845 1.00 51.52 H new ATOM 0 HB3 ALA A 15 17.884 -13.770 -7.162 1.00 51.52 H new ATOM 203 N GLN A 16 18.279 -16.229 -5.782 1.00 10.35 N ATOM 204 CA GLN A 16 18.558 -16.817 -4.477 1.00 4.32 C ATOM 205 C GLN A 16 19.562 -15.969 -3.701 1.00 74.24 C ATOM 206 O GLN A 16 20.357 -16.492 -2.921 1.00 52.00 O ATOM 207 CB GLN A 16 19.094 -18.240 -4.640 1.00 34.44 C ATOM 208 CG GLN A 16 18.311 -19.074 -5.642 1.00 1.33 C ATOM 209 CD GLN A 16 18.420 -20.562 -5.375 1.00 2.04 C ATOM 210 OE1 GLN A 16 19.520 -21.107 -5.271 1.00 55.10 O ATOM 211 NE2 GLN A 16 17.277 -21.229 -5.261 1.00 44.34 N ATOM 0 H GLN A 16 17.322 -15.897 -5.899 1.00 10.35 H new ATOM 0 HA GLN A 16 17.625 -16.849 -3.914 1.00 4.32 H new ATOM 0 HB2 GLN A 16 20.136 -18.193 -4.955 1.00 34.44 H new ATOM 0 HB3 GLN A 16 19.076 -18.739 -3.671 1.00 34.44 H new ATOM 0 HG2 GLN A 16 17.262 -18.780 -5.613 1.00 1.33 H new ATOM 0 HG3 GLN A 16 18.674 -18.862 -6.648 1.00 1.33 H new ATOM 0 HE21 GLN A 16 16.388 -20.737 -5.354 1.00 44.34 H new ATOM 0 HE22 GLN A 16 17.288 -22.233 -5.080 1.00 44.34 H new ATOM 220 N GLN A 17 19.518 -14.659 -3.922 1.00 61.44 N ATOM 221 CA GLN A 17 20.425 -13.740 -3.245 1.00 34.35 C ATOM 222 C GLN A 17 21.865 -13.971 -3.688 1.00 45.31 C ATOM 223 O GLN A 17 22.786 -13.965 -2.870 1.00 62.23 O ATOM 224 CB GLN A 17 20.313 -13.906 -1.728 1.00 14.10 C ATOM 225 CG GLN A 17 18.882 -14.057 -1.236 1.00 61.45 C ATOM 226 CD GLN A 17 18.782 -14.058 0.276 1.00 13.12 C ATOM 227 OE1 GLN A 17 19.691 -13.602 0.970 1.00 31.14 O ATOM 228 NE2 GLN A 17 17.673 -14.571 0.796 1.00 54.20 N ATOM 0 H GLN A 17 18.864 -14.211 -4.564 1.00 61.44 H new ATOM 0 HA GLN A 17 20.140 -12.723 -3.515 1.00 34.35 H new ATOM 0 HB2 GLN A 17 20.887 -14.781 -1.423 1.00 14.10 H new ATOM 0 HB3 GLN A 17 20.766 -13.042 -1.242 1.00 14.10 H new ATOM 0 HG2 GLN A 17 18.277 -13.243 -1.636 1.00 61.45 H new ATOM 0 HG3 GLN A 17 18.464 -14.986 -1.625 1.00 61.45 H new ATOM 0 HE21 GLN A 17 16.945 -14.938 0.183 1.00 54.20 H new ATOM 0 HE22 GLN A 17 17.549 -14.598 1.808 1.00 54.20 H new ATOM 237 N HIS A 18 22.054 -14.174 -4.988 1.00 40.52 N ATOM 238 CA HIS A 18 23.384 -14.406 -5.541 1.00 12.22 C ATOM 239 C HIS A 18 23.880 -13.178 -6.298 1.00 54.32 C ATOM 240 O HIS A 18 24.777 -12.472 -5.837 1.00 15.04 O ATOM 241 CB HIS A 18 23.368 -15.620 -6.469 1.00 62.35 C ATOM 242 CG HIS A 18 23.574 -16.922 -5.757 1.00 45.43 C ATOM 243 ND1 HIS A 18 22.599 -17.891 -5.664 1.00 35.25 N ATOM 244 CD2 HIS A 18 24.654 -17.412 -5.104 1.00 13.22 C ATOM 245 CE1 HIS A 18 23.068 -18.921 -4.982 1.00 11.23 C ATOM 246 NE2 HIS A 18 24.313 -18.655 -4.631 1.00 23.31 N ATOM 0 H HIS A 18 21.303 -14.183 -5.678 1.00 40.52 H new ATOM 0 HA HIS A 18 24.066 -14.600 -4.713 1.00 12.22 H new ATOM 0 HB2 HIS A 18 22.415 -15.651 -6.997 1.00 62.35 H new ATOM 0 HB3 HIS A 18 24.146 -15.501 -7.223 1.00 62.35 H new ATOM 0 HD1 HIS A 18 21.661 -17.824 -6.060 1.00 35.25 H new ATOM 0 HD2 HIS A 18 25.606 -16.918 -4.979 1.00 13.22 H new ATOM 0 HE1 HIS A 18 22.526 -19.826 -4.751 1.00 11.23 H new ATOM 254 N ASP A 19 23.291 -12.929 -7.463 1.00 33.52 N ATOM 255 CA ASP A 19 23.672 -11.787 -8.284 1.00 43.52 C ATOM 256 C ASP A 19 23.655 -10.499 -7.466 1.00 22.32 C ATOM 257 O ASP A 19 24.467 -9.601 -7.687 1.00 13.50 O ATOM 258 CB ASP A 19 22.731 -11.656 -9.483 1.00 3.01 C ATOM 259 CG ASP A 19 21.467 -10.891 -9.145 1.00 74.05 C ATOM 260 OD1 ASP A 19 21.353 -9.719 -9.562 1.00 11.25 O ATOM 261 OD2 ASP A 19 20.590 -11.465 -8.466 1.00 41.21 O ATOM 0 H ASP A 19 22.547 -13.504 -7.860 1.00 33.52 H new ATOM 0 HA ASP A 19 24.687 -11.954 -8.645 1.00 43.52 H new ATOM 0 HB2 ASP A 19 23.252 -11.151 -10.296 1.00 3.01 H new ATOM 0 HB3 ASP A 19 22.465 -12.650 -9.843 1.00 3.01 H new ATOM 266 N SER A 20 22.724 -10.417 -6.521 1.00 23.35 N ATOM 267 CA SER A 20 22.598 -9.238 -5.672 1.00 42.02 C ATOM 268 C SER A 20 23.864 -9.023 -4.849 1.00 25.12 C ATOM 269 O SER A 20 24.267 -7.888 -4.592 1.00 34.35 O ATOM 270 CB SER A 20 21.390 -9.378 -4.744 1.00 23.42 C ATOM 271 OG SER A 20 21.397 -10.633 -4.084 1.00 51.34 O ATOM 0 H SER A 20 22.046 -11.153 -6.324 1.00 23.35 H new ATOM 0 HA SER A 20 22.453 -8.371 -6.316 1.00 42.02 H new ATOM 0 HB2 SER A 20 21.399 -8.576 -4.006 1.00 23.42 H new ATOM 0 HB3 SER A 20 20.471 -9.271 -5.320 1.00 23.42 H new ATOM 0 HG SER A 20 20.713 -10.637 -3.382 1.00 51.34 H new ATOM 277 N VAL A 21 24.489 -10.122 -4.438 1.00 22.12 N ATOM 278 CA VAL A 21 25.711 -10.056 -3.644 1.00 54.24 C ATOM 279 C VAL A 21 26.879 -9.540 -4.476 1.00 41.44 C ATOM 280 O VAL A 21 27.862 -9.030 -3.938 1.00 63.41 O ATOM 281 CB VAL A 21 26.078 -11.434 -3.063 1.00 71.12 C ATOM 282 CG1 VAL A 21 27.280 -11.321 -2.139 1.00 5.22 C ATOM 283 CG2 VAL A 21 24.888 -12.038 -2.332 1.00 42.22 C ATOM 0 H VAL A 21 24.169 -11.069 -4.642 1.00 22.12 H new ATOM 0 HA VAL A 21 25.519 -9.364 -2.824 1.00 54.24 H new ATOM 0 HB VAL A 21 26.344 -12.097 -3.886 1.00 71.12 H new ATOM 0 HG11 VAL A 21 27.524 -12.305 -1.738 1.00 5.22 H new ATOM 0 HG12 VAL A 21 28.133 -10.934 -2.697 1.00 5.22 H new ATOM 0 HG13 VAL A 21 27.046 -10.643 -1.319 1.00 5.22 H new ATOM 0 HG21 VAL A 21 25.165 -13.012 -1.928 1.00 42.22 H new ATOM 0 HG22 VAL A 21 24.589 -11.379 -1.517 1.00 42.22 H new ATOM 0 HG23 VAL A 21 24.056 -12.157 -3.027 1.00 42.22 H new ATOM 293 N LYS A 22 26.765 -9.674 -5.793 1.00 43.24 N ATOM 294 CA LYS A 22 27.811 -9.220 -6.702 1.00 51.45 C ATOM 295 C LYS A 22 27.452 -7.869 -7.313 1.00 40.30 C ATOM 296 O LYS A 22 28.314 -7.167 -7.844 1.00 2.04 O ATOM 297 CB LYS A 22 28.033 -10.250 -7.812 1.00 43.21 C ATOM 298 CG LYS A 22 29.254 -9.966 -8.670 1.00 2.21 C ATOM 299 CD LYS A 22 29.894 -11.249 -9.172 1.00 20.43 C ATOM 300 CE LYS A 22 30.836 -11.845 -8.136 1.00 54.21 C ATOM 301 NZ LYS A 22 30.141 -12.821 -7.252 1.00 24.41 N ATOM 0 H LYS A 22 25.958 -10.094 -6.255 1.00 43.24 H new ATOM 0 HA LYS A 22 28.732 -9.107 -6.129 1.00 51.45 H new ATOM 0 HB2 LYS A 22 28.136 -11.238 -7.364 1.00 43.21 H new ATOM 0 HB3 LYS A 22 27.150 -10.280 -8.450 1.00 43.21 H new ATOM 0 HG2 LYS A 22 28.967 -9.345 -9.519 1.00 2.21 H new ATOM 0 HG3 LYS A 22 29.982 -9.397 -8.091 1.00 2.21 H new ATOM 0 HD2 LYS A 22 29.117 -11.973 -9.417 1.00 20.43 H new ATOM 0 HD3 LYS A 22 30.443 -11.047 -10.091 1.00 20.43 H new ATOM 0 HE2 LYS A 22 31.666 -12.339 -8.641 1.00 54.21 H new ATOM 0 HE3 LYS A 22 31.262 -11.046 -7.530 1.00 54.21 H new ATOM 0 HZ1 LYS A 22 30.821 -13.536 -6.922 1.00 24.41 H new ATOM 0 HZ2 LYS A 22 29.739 -12.322 -6.433 1.00 24.41 H new ATOM 0 HZ3 LYS A 22 29.378 -13.288 -7.782 1.00 24.41 H new ATOM 315 N LEU A 23 26.176 -7.509 -7.234 1.00 33.14 N ATOM 316 CA LEU A 23 25.703 -6.241 -7.777 1.00 51.41 C ATOM 317 C LEU A 23 24.385 -5.828 -7.129 1.00 40.14 C ATOM 318 O LEU A 23 23.329 -6.374 -7.445 1.00 32.13 O ATOM 319 CB LEU A 23 25.528 -6.346 -9.293 1.00 61.21 C ATOM 320 CG LEU A 23 25.638 -5.036 -10.074 1.00 64.54 C ATOM 321 CD1 LEU A 23 24.516 -4.087 -9.685 1.00 44.51 C ATOM 322 CD2 LEU A 23 26.995 -4.388 -9.839 1.00 53.31 C ATOM 0 H LEU A 23 25.450 -8.078 -6.799 1.00 33.14 H new ATOM 0 HA LEU A 23 26.450 -5.479 -7.555 1.00 51.41 H new ATOM 0 HB2 LEU A 23 26.276 -7.039 -9.678 1.00 61.21 H new ATOM 0 HB3 LEU A 23 24.552 -6.786 -9.496 1.00 61.21 H new ATOM 0 HG LEU A 23 25.544 -5.259 -11.137 1.00 64.54 H new ATOM 0 HD11 LEU A 23 24.611 -3.160 -10.251 1.00 44.51 H new ATOM 0 HD12 LEU A 23 23.554 -4.550 -9.906 1.00 44.51 H new ATOM 0 HD13 LEU A 23 24.577 -3.869 -8.619 1.00 44.51 H new ATOM 0 HD21 LEU A 23 27.056 -3.457 -10.402 1.00 53.31 H new ATOM 0 HD22 LEU A 23 27.119 -4.178 -8.777 1.00 53.31 H new ATOM 0 HD23 LEU A 23 27.783 -5.064 -10.170 1.00 53.31 H new ATOM 334 N GLY A 24 24.455 -4.858 -6.223 1.00 2.23 N ATOM 335 CA GLY A 24 23.261 -4.387 -5.546 1.00 53.34 C ATOM 336 C GLY A 24 23.503 -4.094 -4.079 1.00 34.11 C ATOM 337 O GLY A 24 23.856 -4.988 -3.309 1.00 45.02 O ATOM 0 H GLY A 24 25.318 -4.390 -5.946 1.00 2.23 H new ATOM 0 HA2 GLY A 24 22.900 -3.484 -6.039 1.00 53.34 H new ATOM 0 HA3 GLY A 24 22.475 -5.137 -5.639 1.00 53.34 H new ATOM 341 N THR A 25 23.313 -2.837 -3.688 1.00 61.45 N ATOM 342 CA THR A 25 23.516 -2.428 -2.304 1.00 74.34 C ATOM 343 C THR A 25 22.187 -2.124 -1.621 1.00 44.01 C ATOM 344 O THR A 25 22.044 -2.307 -0.412 1.00 71.33 O ATOM 345 CB THR A 25 24.423 -1.187 -2.212 1.00 65.45 C ATOM 346 OG1 THR A 25 24.790 -0.949 -0.849 1.00 44.31 O ATOM 347 CG2 THR A 25 23.722 0.039 -2.776 1.00 41.14 C ATOM 0 H THR A 25 23.019 -2.085 -4.311 1.00 61.45 H new ATOM 0 HA THR A 25 24.001 -3.261 -1.796 1.00 74.34 H new ATOM 0 HB THR A 25 25.320 -1.375 -2.802 1.00 65.45 H new ATOM 0 HG1 THR A 25 25.368 -0.159 -0.799 1.00 44.31 H new ATOM 0 HG21 THR A 25 24.382 0.903 -2.700 1.00 41.14 H new ATOM 0 HG22 THR A 25 23.471 -0.135 -3.822 1.00 41.14 H new ATOM 0 HG23 THR A 25 22.810 0.229 -2.210 1.00 41.14 H new ATOM 355 N SER A 26 21.218 -1.659 -2.403 1.00 1.45 N ATOM 356 CA SER A 26 19.901 -1.326 -1.871 1.00 45.24 C ATOM 357 C SER A 26 18.932 -2.489 -2.055 1.00 33.22 C ATOM 358 O SER A 26 17.718 -2.295 -2.120 1.00 55.23 O ATOM 359 CB SER A 26 19.352 -0.075 -2.560 1.00 74.31 C ATOM 360 OG SER A 26 20.104 1.073 -2.209 1.00 21.01 O ATOM 0 H SER A 26 21.320 -1.504 -3.406 1.00 1.45 H new ATOM 0 HA SER A 26 20.005 -1.128 -0.804 1.00 45.24 H new ATOM 0 HB2 SER A 26 19.375 -0.212 -3.641 1.00 74.31 H new ATOM 0 HB3 SER A 26 18.309 0.070 -2.279 1.00 74.31 H new ATOM 0 HG SER A 26 19.734 1.858 -2.664 1.00 21.01 H new ATOM 366 N ILE A 27 19.477 -3.698 -2.137 1.00 71.21 N ATOM 367 CA ILE A 27 18.661 -4.893 -2.312 1.00 31.31 C ATOM 368 C ILE A 27 19.147 -6.027 -1.415 1.00 12.42 C ATOM 369 O ILE A 27 18.347 -6.736 -0.804 1.00 41.10 O ATOM 370 CB ILE A 27 18.670 -5.372 -3.776 1.00 22.24 C ATOM 371 CG1 ILE A 27 18.548 -4.179 -4.726 1.00 73.41 C ATOM 372 CG2 ILE A 27 17.543 -6.365 -4.015 1.00 72.31 C ATOM 373 CD1 ILE A 27 19.880 -3.658 -5.216 1.00 4.32 C ATOM 0 H ILE A 27 20.480 -3.876 -2.085 1.00 71.21 H new ATOM 0 HA ILE A 27 17.643 -4.623 -2.033 1.00 31.31 H new ATOM 0 HB ILE A 27 19.617 -5.874 -3.973 1.00 22.24 H new ATOM 0 HG12 ILE A 27 17.943 -4.469 -5.585 1.00 73.41 H new ATOM 0 HG13 ILE A 27 18.017 -3.374 -4.219 1.00 73.41 H new ATOM 0 HG21 ILE A 27 17.562 -6.694 -5.054 1.00 72.31 H new ATOM 0 HG22 ILE A 27 17.671 -7.226 -3.359 1.00 72.31 H new ATOM 0 HG23 ILE A 27 16.586 -5.887 -3.804 1.00 72.31 H new ATOM 0 HD11 ILE A 27 19.716 -2.813 -5.885 1.00 4.32 H new ATOM 0 HD12 ILE A 27 20.480 -3.336 -4.365 1.00 4.32 H new ATOM 0 HD13 ILE A 27 20.405 -4.449 -5.752 1.00 4.32 H new ATOM 385 N VAL A 28 20.464 -6.191 -1.339 1.00 13.45 N ATOM 386 CA VAL A 28 21.057 -7.236 -0.514 1.00 4.15 C ATOM 387 C VAL A 28 20.664 -7.071 0.950 1.00 34.10 C ATOM 388 O VAL A 28 20.712 -8.024 1.728 1.00 73.34 O ATOM 389 CB VAL A 28 22.594 -7.233 -0.624 1.00 33.22 C ATOM 390 CG1 VAL A 28 23.034 -7.787 -1.970 1.00 54.05 C ATOM 391 CG2 VAL A 28 23.140 -5.830 -0.411 1.00 2.40 C ATOM 0 H VAL A 28 21.140 -5.613 -1.839 1.00 13.45 H new ATOM 0 HA VAL A 28 20.674 -8.187 -0.885 1.00 4.15 H new ATOM 0 HB VAL A 28 22.998 -7.878 0.156 1.00 33.22 H new ATOM 0 HG11 VAL A 28 24.122 -7.777 -2.029 1.00 54.05 H new ATOM 0 HG12 VAL A 28 22.674 -8.810 -2.078 1.00 54.05 H new ATOM 0 HG13 VAL A 28 22.621 -7.171 -2.769 1.00 54.05 H new ATOM 0 HG21 VAL A 28 24.227 -5.846 -0.492 1.00 2.40 H new ATOM 0 HG22 VAL A 28 22.730 -5.161 -1.168 1.00 2.40 H new ATOM 0 HG23 VAL A 28 22.855 -5.475 0.580 1.00 2.40 H new ATOM 401 N ASP A 29 20.274 -5.856 1.319 1.00 53.24 N ATOM 402 CA ASP A 29 19.869 -5.565 2.689 1.00 24.43 C ATOM 403 C ASP A 29 18.364 -5.744 2.861 1.00 1.52 C ATOM 404 O ASP A 29 17.790 -5.321 3.865 1.00 50.50 O ATOM 405 CB ASP A 29 20.274 -4.141 3.072 1.00 10.01 C ATOM 406 CG ASP A 29 19.629 -3.097 2.181 1.00 5.05 C ATOM 407 OD1 ASP A 29 19.871 -3.131 0.956 1.00 11.25 O ATOM 408 OD2 ASP A 29 18.883 -2.247 2.709 1.00 10.33 O ATOM 0 H ASP A 29 20.230 -5.056 0.688 1.00 53.24 H new ATOM 0 HA ASP A 29 20.377 -6.268 3.349 1.00 24.43 H new ATOM 0 HB2 ASP A 29 19.994 -3.953 4.109 1.00 10.01 H new ATOM 0 HB3 ASP A 29 21.358 -4.046 3.012 1.00 10.01 H new ATOM 413 N ILE A 30 17.731 -6.371 1.875 1.00 4.34 N ATOM 414 CA ILE A 30 16.293 -6.604 1.918 1.00 22.31 C ATOM 415 C ILE A 30 15.982 -8.086 2.100 1.00 1.15 C ATOM 416 O ILE A 30 14.947 -8.450 2.658 1.00 13.01 O ATOM 417 CB ILE A 30 15.603 -6.100 0.637 1.00 33.11 C ATOM 418 CG1 ILE A 30 15.766 -4.584 0.506 1.00 22.52 C ATOM 419 CG2 ILE A 30 14.130 -6.481 0.645 1.00 53.24 C ATOM 420 CD1 ILE A 30 15.081 -3.805 1.607 1.00 75.53 C ATOM 0 H ILE A 30 18.191 -6.727 1.037 1.00 4.34 H new ATOM 0 HA ILE A 30 15.908 -6.047 2.772 1.00 22.31 H new ATOM 0 HB ILE A 30 16.076 -6.573 -0.223 1.00 33.11 H new ATOM 0 HG12 ILE A 30 16.828 -4.340 0.506 1.00 22.52 H new ATOM 0 HG13 ILE A 30 15.366 -4.266 -0.456 1.00 22.52 H new ATOM 0 HG21 ILE A 30 13.655 -6.118 -0.267 1.00 53.24 H new ATOM 0 HG22 ILE A 30 14.035 -7.566 0.697 1.00 53.24 H new ATOM 0 HG23 ILE A 30 13.643 -6.033 1.511 1.00 53.24 H new ATOM 0 HD11 ILE A 30 15.238 -2.738 1.450 1.00 75.53 H new ATOM 0 HD12 ILE A 30 14.012 -4.020 1.594 1.00 75.53 H new ATOM 0 HD13 ILE A 30 15.498 -4.095 2.571 1.00 75.53 H new ATOM 432 N VAL A 31 16.887 -8.938 1.628 1.00 52.41 N ATOM 433 CA VAL A 31 16.711 -10.380 1.741 1.00 30.52 C ATOM 434 C VAL A 31 17.321 -10.909 3.034 1.00 4.45 C ATOM 435 O VAL A 31 16.931 -11.965 3.531 1.00 43.12 O ATOM 436 CB VAL A 31 17.346 -11.119 0.548 1.00 50.33 C ATOM 437 CG1 VAL A 31 16.690 -10.690 -0.756 1.00 10.11 C ATOM 438 CG2 VAL A 31 18.846 -10.871 0.506 1.00 63.11 C ATOM 0 H VAL A 31 17.750 -8.654 1.164 1.00 52.41 H new ATOM 0 HA VAL A 31 15.637 -10.567 1.745 1.00 30.52 H new ATOM 0 HB VAL A 31 17.181 -12.189 0.675 1.00 50.33 H new ATOM 0 HG11 VAL A 31 17.151 -11.222 -1.588 1.00 10.11 H new ATOM 0 HG12 VAL A 31 15.626 -10.923 -0.722 1.00 10.11 H new ATOM 0 HG13 VAL A 31 16.822 -9.617 -0.894 1.00 10.11 H new ATOM 0 HG21 VAL A 31 19.279 -11.400 -0.343 1.00 63.11 H new ATOM 0 HG22 VAL A 31 19.035 -9.803 0.402 1.00 63.11 H new ATOM 0 HG23 VAL A 31 19.300 -11.232 1.429 1.00 63.11 H new ATOM 448 N ALA A 32 18.281 -10.166 3.576 1.00 43.22 N ATOM 449 CA ALA A 32 18.944 -10.558 4.813 1.00 4.33 C ATOM 450 C ALA A 32 18.537 -9.647 5.967 1.00 60.14 C ATOM 451 O ALA A 32 18.342 -10.105 7.092 1.00 44.52 O ATOM 452 CB ALA A 32 20.455 -10.539 4.631 1.00 11.25 C ATOM 0 H ALA A 32 18.617 -9.289 3.177 1.00 43.22 H new ATOM 0 HA ALA A 32 18.631 -11.573 5.058 1.00 4.33 H new ATOM 0 HB1 ALA A 32 20.937 -10.834 5.563 1.00 11.25 H new ATOM 0 HB2 ALA A 32 20.735 -11.236 3.841 1.00 11.25 H new ATOM 0 HB3 ALA A 32 20.776 -9.534 4.359 1.00 11.25 H new ATOM 458 N ASN A 33 18.411 -8.356 5.679 1.00 53.33 N ATOM 459 CA ASN A 33 18.028 -7.380 6.693 1.00 34.41 C ATOM 460 C ASN A 33 16.525 -7.121 6.658 1.00 35.23 C ATOM 461 O ASN A 33 15.823 -7.341 7.645 1.00 41.11 O ATOM 462 CB ASN A 33 18.788 -6.069 6.482 1.00 35.35 C ATOM 463 CG ASN A 33 19.644 -5.699 7.678 1.00 11.10 C ATOM 464 OD1 ASN A 33 20.199 -6.568 8.351 1.00 14.42 O ATOM 465 ND2 ASN A 33 19.755 -4.403 7.947 1.00 31.34 N ATOM 0 H ASN A 33 18.568 -7.961 4.752 1.00 53.33 H new ATOM 0 HA ASN A 33 18.286 -7.788 7.670 1.00 34.41 H new ATOM 0 HB2 ASN A 33 19.421 -6.157 5.599 1.00 35.35 H new ATOM 0 HB3 ASN A 33 18.076 -5.267 6.286 1.00 35.35 H new ATOM 0 HD21 ASN A 33 20.318 -4.093 8.739 1.00 31.34 H new ATOM 0 HD22 ASN A 33 19.277 -3.718 7.362 1.00 31.34 H new ATOM 472 N GLY A 34 16.036 -6.653 5.514 1.00 44.33 N ATOM 473 CA GLY A 34 14.620 -6.372 5.371 1.00 12.30 C ATOM 474 C GLY A 34 13.761 -7.603 5.581 1.00 54.33 C ATOM 475 O GLY A 34 12.590 -7.497 5.945 1.00 15.34 O ATOM 0 H GLY A 34 16.596 -6.463 4.683 1.00 44.33 H new ATOM 0 HA2 GLY A 34 14.331 -5.604 6.089 1.00 12.30 H new ATOM 0 HA3 GLY A 34 14.432 -5.967 4.377 1.00 12.30 H new ATOM 479 N VAL A 35 14.342 -8.775 5.348 1.00 23.23 N ATOM 480 CA VAL A 35 13.622 -10.032 5.513 1.00 31.14 C ATOM 481 C VAL A 35 13.183 -10.228 6.960 1.00 11.01 C ATOM 482 O VAL A 35 12.237 -10.963 7.239 1.00 73.24 O ATOM 483 CB VAL A 35 14.484 -11.234 5.083 1.00 51.33 C ATOM 484 CG1 VAL A 35 15.605 -11.473 6.083 1.00 50.53 C ATOM 485 CG2 VAL A 35 13.623 -12.478 4.927 1.00 32.14 C ATOM 0 H VAL A 35 15.310 -8.880 5.044 1.00 23.23 H new ATOM 0 HA VAL A 35 12.742 -9.978 4.873 1.00 31.14 H new ATOM 0 HB VAL A 35 14.935 -11.008 4.116 1.00 51.33 H new ATOM 0 HG11 VAL A 35 16.203 -12.326 5.762 1.00 50.53 H new ATOM 0 HG12 VAL A 35 16.237 -10.587 6.139 1.00 50.53 H new ATOM 0 HG13 VAL A 35 15.179 -11.677 7.065 1.00 50.53 H new ATOM 0 HG21 VAL A 35 14.248 -13.317 4.623 1.00 32.14 H new ATOM 0 HG22 VAL A 35 13.142 -12.709 5.878 1.00 32.14 H new ATOM 0 HG23 VAL A 35 12.861 -12.300 4.169 1.00 32.14 H new ATOM 495 N GLY A 36 13.878 -9.564 7.879 1.00 54.21 N ATOM 496 CA GLY A 36 13.544 -9.678 9.287 1.00 44.22 C ATOM 497 C GLY A 36 12.221 -9.021 9.624 1.00 13.13 C ATOM 498 O GLY A 36 11.708 -9.173 10.734 1.00 25.41 O ATOM 0 H GLY A 36 14.666 -8.950 7.674 1.00 54.21 H new ATOM 0 HA2 GLY A 36 13.504 -10.732 9.563 1.00 44.22 H new ATOM 0 HA3 GLY A 36 14.335 -9.222 9.883 1.00 44.22 H new ATOM 502 N LEU A 37 11.665 -8.287 8.667 1.00 44.43 N ATOM 503 CA LEU A 37 10.393 -7.602 8.868 1.00 1.11 C ATOM 504 C LEU A 37 9.222 -8.513 8.512 1.00 3.51 C ATOM 505 O LEU A 37 8.183 -8.493 9.173 1.00 23.15 O ATOM 506 CB LEU A 37 10.338 -6.328 8.024 1.00 51.42 C ATOM 507 CG LEU A 37 9.887 -5.060 8.750 1.00 34.13 C ATOM 508 CD1 LEU A 37 10.063 -3.842 7.857 1.00 12.45 C ATOM 509 CD2 LEU A 37 8.438 -5.190 9.199 1.00 4.43 C ATOM 0 H LEU A 37 12.075 -8.151 7.743 1.00 44.43 H new ATOM 0 HA LEU A 37 10.315 -7.335 9.922 1.00 1.11 H new ATOM 0 HB2 LEU A 37 11.329 -6.150 7.606 1.00 51.42 H new ATOM 0 HB3 LEU A 37 9.664 -6.501 7.185 1.00 51.42 H new ATOM 0 HG LEU A 37 10.511 -4.929 9.634 1.00 34.13 H new ATOM 0 HD11 LEU A 37 9.737 -2.949 8.391 1.00 12.45 H new ATOM 0 HD12 LEU A 37 11.114 -3.739 7.585 1.00 12.45 H new ATOM 0 HD13 LEU A 37 9.465 -3.964 6.954 1.00 12.45 H new ATOM 0 HD21 LEU A 37 8.133 -4.279 9.714 1.00 4.43 H new ATOM 0 HD22 LEU A 37 7.800 -5.346 8.329 1.00 4.43 H new ATOM 0 HD23 LEU A 37 8.342 -6.039 9.876 1.00 4.43 H new