USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 180 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 8 ASN : amide:sc= -0.289 K(o=-0.29,f=-1.6!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0735 USER MOD Single : A 23 ASN :FLIP amide:sc= 0.6 F(o=-0.00091,f=0.6) USER MOD Single : A 24 THR OG1 : rot 180:sc= -1.35 USER MOD Single : A 28 THR OG1 : rot 21:sc= 0.35 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot -170:sc= 0.0289 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 8 -6.372 1.379 4.121 1.00 0.00 N ATOM 2 CA ASN A 8 -6.503 1.534 5.560 1.00 0.00 C ATOM 3 C ASN A 8 -6.313 0.175 6.236 1.00 0.00 C ATOM 4 O ASN A 8 -6.742 -0.024 7.370 1.00 0.00 O ATOM 5 CB ASN A 8 -7.893 2.056 5.933 1.00 0.00 C ATOM 6 CG ASN A 8 -7.825 3.511 6.401 1.00 0.00 C ATOM 7 OD1 ASN A 8 -6.824 3.978 6.918 1.00 0.00 O ATOM 8 ND2 ASN A 8 -8.944 4.200 6.193 1.00 0.00 N ATOM 0 HA ASN A 8 -5.748 2.246 5.892 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.558 1.978 5.073 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.319 1.436 6.722 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.999 5.180 6.472 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -9.747 3.749 5.755 1.00 0.00 H new ATOM 15 N GLY A 9 -5.667 -0.725 5.508 1.00 0.00 N ATOM 16 CA GLY A 9 -5.413 -2.060 6.023 1.00 0.00 C ATOM 17 C GLY A 9 -5.591 -3.113 4.927 1.00 0.00 C ATOM 18 O GLY A 9 -4.728 -3.968 4.738 1.00 0.00 O ATOM 0 H GLY A 9 -5.312 -0.556 4.567 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.400 -2.113 6.422 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.093 -2.271 6.849 1.00 0.00 H new ATOM 22 N LEU A 10 -6.716 -3.015 4.235 1.00 0.00 N ATOM 23 CA LEU A 10 -7.019 -3.949 3.163 1.00 0.00 C ATOM 24 C LEU A 10 -5.866 -3.954 2.157 1.00 0.00 C ATOM 25 O LEU A 10 -5.616 -2.952 1.489 1.00 0.00 O ATOM 26 CB LEU A 10 -8.378 -3.627 2.539 1.00 0.00 C ATOM 27 CG LEU A 10 -9.576 -3.652 3.491 1.00 0.00 C ATOM 28 CD1 LEU A 10 -10.389 -2.361 3.385 1.00 0.00 C ATOM 29 CD2 LEU A 10 -10.438 -4.893 3.254 1.00 0.00 C ATOM 0 H LEU A 10 -7.429 -2.303 4.395 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.107 -4.963 3.554 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.321 -2.638 2.084 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.564 -4.338 1.734 1.00 0.00 H new ATOM 0 HG LEU A 10 -9.199 -3.711 4.512 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.234 -2.406 4.072 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -9.757 -1.511 3.642 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -10.756 -2.245 2.365 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -11.282 -4.887 3.943 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -10.807 -4.889 2.228 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -9.840 -5.789 3.421 1.00 0.00 H new ATOM 41 N PRO A 11 -5.177 -5.124 2.079 1.00 0.00 N ATOM 42 CA PRO A 11 -4.057 -5.273 1.165 1.00 0.00 C ATOM 43 C PRO A 11 -4.543 -5.423 -0.278 1.00 0.00 C ATOM 44 O PRO A 11 -4.458 -6.505 -0.855 1.00 0.00 O ATOM 45 CB PRO A 11 -3.300 -6.492 1.667 1.00 0.00 C ATOM 46 CG PRO A 11 -4.274 -7.252 2.553 1.00 0.00 C ATOM 47 CD PRO A 11 -5.444 -6.332 2.855 1.00 0.00 C ATOM 0 HA PRO A 11 -3.408 -4.397 1.147 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.963 -7.112 0.836 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.412 -6.197 2.226 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.619 -8.157 2.053 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.786 -7.565 3.476 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.391 -6.788 2.565 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.509 -6.112 3.920 1.00 0.00 H new ATOM 55 N VAL A 12 -5.040 -4.319 -0.818 1.00 0.00 N ATOM 56 CA VAL A 12 -5.538 -4.314 -2.183 1.00 0.00 C ATOM 57 C VAL A 12 -5.174 -2.986 -2.849 1.00 0.00 C ATOM 58 O VAL A 12 -5.823 -2.569 -3.807 1.00 0.00 O ATOM 59 CB VAL A 12 -7.043 -4.594 -2.191 1.00 0.00 C ATOM 60 CG1 VAL A 12 -7.328 -6.068 -1.895 1.00 0.00 C ATOM 61 CG2 VAL A 12 -7.774 -3.684 -1.203 1.00 0.00 C ATOM 0 H VAL A 12 -5.108 -3.423 -0.335 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.069 -5.108 -2.764 1.00 0.00 H new ATOM 0 HB VAL A 12 -7.420 -4.375 -3.190 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -8.404 -6.240 -1.907 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.853 -6.690 -2.654 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.930 -6.326 -0.913 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.841 -3.903 -1.228 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.391 -3.857 -0.197 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.611 -2.642 -1.479 1.00 0.00 H new ATOM 71 N CYS A 13 -4.136 -2.359 -2.316 1.00 0.00 N ATOM 72 CA CYS A 13 -3.676 -1.087 -2.847 1.00 0.00 C ATOM 73 C CYS A 13 -3.184 -1.313 -4.279 1.00 0.00 C ATOM 74 O CYS A 13 -3.511 -0.543 -5.180 1.00 0.00 O ATOM 75 CB CYS A 13 -2.595 -0.461 -1.963 1.00 0.00 C ATOM 76 SG CYS A 13 -1.725 0.967 -2.708 1.00 0.00 S ATOM 0 H CYS A 13 -3.600 -2.708 -1.521 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.501 -0.375 -2.856 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.052 -0.142 -1.026 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.860 -1.227 -1.715 1.00 0.00 H new ATOM 81 N GLY A 14 -2.405 -2.372 -4.441 1.00 0.00 N ATOM 82 CA GLY A 14 -1.864 -2.710 -5.747 1.00 0.00 C ATOM 83 C GLY A 14 -0.465 -2.121 -5.929 1.00 0.00 C ATOM 84 O GLY A 14 0.205 -2.397 -6.924 1.00 0.00 O ATOM 0 H GLY A 14 -2.135 -3.007 -3.690 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.824 -3.794 -5.859 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.525 -2.333 -6.527 1.00 0.00 H new ATOM 88 N GLU A 15 -0.062 -1.319 -4.953 1.00 0.00 N ATOM 89 CA GLU A 15 1.246 -0.688 -4.994 1.00 0.00 C ATOM 90 C GLU A 15 2.061 -1.078 -3.760 1.00 0.00 C ATOM 91 O GLU A 15 1.510 -1.236 -2.671 1.00 0.00 O ATOM 92 CB GLU A 15 1.118 0.833 -5.109 1.00 0.00 C ATOM 93 CG GLU A 15 0.046 1.217 -6.130 1.00 0.00 C ATOM 94 CD GLU A 15 0.591 1.131 -7.557 1.00 0.00 C ATOM 95 OE1 GLU A 15 0.805 0.024 -8.073 1.00 0.00 O ATOM 96 OE2 GLU A 15 0.791 2.268 -8.134 1.00 0.00 O ATOM 0 H GLU A 15 -0.619 -1.092 -4.129 1.00 0.00 H new ATOM 0 HA GLU A 15 1.772 -1.043 -5.880 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.866 1.255 -4.136 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.076 1.261 -5.404 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.814 0.556 -6.025 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.304 2.230 -5.931 1.00 0.00 H new ATOM 104 N THR A 16 3.362 -1.222 -3.971 1.00 0.00 N ATOM 105 CA THR A 16 4.259 -1.590 -2.888 1.00 0.00 C ATOM 106 C THR A 16 4.902 -0.342 -2.281 1.00 0.00 C ATOM 107 O THR A 16 4.709 0.766 -2.779 1.00 0.00 O ATOM 108 CB THR A 16 5.276 -2.592 -3.438 1.00 0.00 C ATOM 109 OG1 THR A 16 4.604 -3.201 -4.537 1.00 0.00 O ATOM 110 CG2 THR A 16 5.538 -3.750 -2.473 1.00 0.00 C ATOM 0 H THR A 16 3.816 -1.091 -4.875 1.00 0.00 H new ATOM 0 HA THR A 16 3.719 -2.068 -2.071 1.00 0.00 H new ATOM 0 HB THR A 16 6.213 -2.078 -3.651 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.193 -3.864 -4.954 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.267 -4.432 -2.912 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.927 -3.359 -1.533 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.607 -4.285 -2.286 1.00 0.00 H new ATOM 118 N CYS A 17 5.654 -0.563 -1.213 1.00 0.00 N ATOM 119 CA CYS A 17 6.327 0.529 -0.532 1.00 0.00 C ATOM 120 C CYS A 17 7.556 -0.035 0.185 1.00 0.00 C ATOM 121 O CYS A 17 7.614 -0.037 1.414 1.00 0.00 O ATOM 122 CB CYS A 17 5.389 1.259 0.431 1.00 0.00 C ATOM 123 SG CYS A 17 4.734 0.228 1.793 1.00 0.00 S ATOM 0 H CYS A 17 5.812 -1.483 -0.802 1.00 0.00 H new ATOM 0 HA CYS A 17 6.644 1.275 -1.261 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.921 2.108 0.860 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.550 1.662 -0.137 1.00 0.00 H new ATOM 128 N VAL A 18 8.504 -0.502 -0.613 1.00 0.00 N ATOM 129 CA VAL A 18 9.727 -1.067 -0.069 1.00 0.00 C ATOM 130 C VAL A 18 10.590 0.055 0.512 1.00 0.00 C ATOM 131 O VAL A 18 11.440 -0.189 1.367 1.00 0.00 O ATOM 132 CB VAL A 18 10.451 -1.881 -1.144 1.00 0.00 C ATOM 133 CG1 VAL A 18 11.488 -2.816 -0.519 1.00 0.00 C ATOM 134 CG2 VAL A 18 9.455 -2.662 -2.002 1.00 0.00 C ATOM 0 H VAL A 18 8.450 -0.501 -1.632 1.00 0.00 H new ATOM 0 HA VAL A 18 9.499 -1.756 0.744 1.00 0.00 H new ATOM 0 HB VAL A 18 10.979 -1.183 -1.794 1.00 0.00 H new ATOM 0 HG11 VAL A 18 11.988 -3.382 -1.305 1.00 0.00 H new ATOM 0 HG12 VAL A 18 12.225 -2.228 0.029 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.992 -3.504 0.165 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.995 -3.232 -2.758 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.887 -3.345 -1.370 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.772 -1.967 -2.490 1.00 0.00 H new ATOM 144 N GLY A 19 10.342 1.262 0.024 1.00 0.00 N ATOM 145 CA GLY A 19 11.085 2.423 0.484 1.00 0.00 C ATOM 146 C GLY A 19 10.256 3.249 1.469 1.00 0.00 C ATOM 147 O GLY A 19 10.763 4.193 2.073 1.00 0.00 O ATOM 0 H GLY A 19 9.637 1.461 -0.686 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.010 2.101 0.962 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.365 3.041 -0.369 1.00 0.00 H new ATOM 151 N GLY A 20 8.995 2.864 1.600 1.00 0.00 N ATOM 152 CA GLY A 20 8.090 3.559 2.501 1.00 0.00 C ATOM 153 C GLY A 20 7.248 4.589 1.746 1.00 0.00 C ATOM 154 O GLY A 20 6.715 5.521 2.347 1.00 0.00 O ATOM 0 H GLY A 20 8.578 2.080 1.098 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.436 2.839 2.992 1.00 0.00 H new ATOM 0 HA3 GLY A 20 8.662 4.056 3.285 1.00 0.00 H new ATOM 158 N THR A 21 7.155 4.387 0.440 1.00 0.00 N ATOM 159 CA THR A 21 6.386 5.287 -0.404 1.00 0.00 C ATOM 160 C THR A 21 5.537 4.491 -1.398 1.00 0.00 C ATOM 161 O THR A 21 6.013 4.127 -2.472 1.00 0.00 O ATOM 162 CB THR A 21 7.362 6.254 -1.075 1.00 0.00 C ATOM 163 OG1 THR A 21 7.974 6.942 0.014 1.00 0.00 O ATOM 164 CG2 THR A 21 6.647 7.358 -1.858 1.00 0.00 C ATOM 0 H THR A 21 7.599 3.614 -0.055 1.00 0.00 H new ATOM 0 HA THR A 21 5.678 5.873 0.183 1.00 0.00 H new ATOM 0 HB THR A 21 8.018 5.700 -1.746 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.624 7.589 -0.332 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.386 8.017 -2.315 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.030 6.910 -2.637 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.016 7.934 -1.181 1.00 0.00 H new ATOM 172 N CYS A 22 4.297 4.246 -1.004 1.00 0.00 N ATOM 173 CA CYS A 22 3.378 3.500 -1.848 1.00 0.00 C ATOM 174 C CYS A 22 3.466 4.062 -3.268 1.00 0.00 C ATOM 175 O CYS A 22 3.409 3.311 -4.240 1.00 0.00 O ATOM 176 CB CYS A 22 1.948 3.546 -1.305 1.00 0.00 C ATOM 177 SG CYS A 22 1.810 3.361 0.511 1.00 0.00 S ATOM 0 H CYS A 22 3.906 4.550 -0.112 1.00 0.00 H new ATOM 0 HA CYS A 22 3.661 2.447 -1.856 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.495 4.494 -1.595 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.368 2.756 -1.782 1.00 0.00 H new ATOM 182 N ASN A 23 3.605 5.377 -3.343 1.00 0.00 N ATOM 183 CA ASN A 23 3.704 6.048 -4.629 1.00 0.00 C ATOM 184 C ASN A 23 2.297 6.304 -5.173 1.00 0.00 C ATOM 185 O ASN A 23 2.139 6.879 -6.249 1.00 0.00 O ATOM 186 CB ASN A 23 4.454 5.184 -5.644 1.00 0.00 C ATOM 187 CG ASN A 23 5.327 6.047 -6.558 1.00 0.00 C ATOM 188 OD1 ASN A 23 6.589 5.637 -6.645 1.00 0.00 O flip ATOM 189 ND2 ASN A 23 4.884 7.020 -7.146 1.00 0.00 N flip ATOM 0 H ASN A 23 3.652 5.997 -2.534 1.00 0.00 H new ATOM 0 HA ASN A 23 4.245 6.983 -4.482 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.076 4.458 -5.120 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.741 4.619 -6.244 1.00 0.00 H new ATOM 0 HD21 ASN A 23 3.904 7.280 -7.035 1.00 0.00 H new ATOM 0 HD22 ASN A 23 5.494 7.573 -7.748 1.00 0.00 H new ATOM 196 N THR A 24 1.310 5.864 -4.406 1.00 0.00 N ATOM 197 CA THR A 24 -0.078 6.039 -4.799 1.00 0.00 C ATOM 198 C THR A 24 -0.874 6.691 -3.667 1.00 0.00 C ATOM 199 O THR A 24 -0.615 6.435 -2.492 1.00 0.00 O ATOM 200 CB THR A 24 -0.626 4.673 -5.217 1.00 0.00 C ATOM 201 OG1 THR A 24 -1.924 4.962 -5.729 1.00 0.00 O ATOM 202 CG2 THR A 24 -0.893 3.757 -4.021 1.00 0.00 C ATOM 0 H THR A 24 1.444 5.387 -3.515 1.00 0.00 H new ATOM 0 HA THR A 24 -0.166 6.716 -5.649 1.00 0.00 H new ATOM 0 HB THR A 24 0.080 4.190 -5.893 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.351 4.131 -6.025 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.281 2.801 -4.374 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.036 3.592 -3.474 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.625 4.224 -3.361 1.00 0.00 H new ATOM 210 N PRO A 25 -1.852 7.546 -4.070 1.00 0.00 N ATOM 211 CA PRO A 25 -2.688 8.238 -3.105 1.00 0.00 C ATOM 212 C PRO A 25 -3.721 7.289 -2.494 1.00 0.00 C ATOM 213 O PRO A 25 -3.940 6.192 -3.005 1.00 0.00 O ATOM 214 CB PRO A 25 -3.318 9.384 -3.878 1.00 0.00 C ATOM 215 CG PRO A 25 -3.181 9.020 -5.348 1.00 0.00 C ATOM 216 CD PRO A 25 -2.187 7.875 -5.454 1.00 0.00 C ATOM 0 HA PRO A 25 -2.122 8.615 -2.253 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -4.365 9.512 -3.603 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -2.814 10.326 -3.660 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -4.146 8.727 -5.760 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -2.836 9.879 -5.924 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -2.622 7.019 -5.970 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.301 8.170 -6.017 1.00 0.00 H new ATOM 224 N GLY A 26 -4.329 7.746 -1.409 1.00 0.00 N ATOM 225 CA GLY A 26 -5.334 6.951 -0.724 1.00 0.00 C ATOM 226 C GLY A 26 -4.818 5.537 -0.444 1.00 0.00 C ATOM 227 O GLY A 26 -5.512 4.557 -0.708 1.00 0.00 O ATOM 0 H GLY A 26 -4.145 8.656 -0.988 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.608 7.434 0.214 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.238 6.899 -1.331 1.00 0.00 H new ATOM 231 N CYS A 27 -3.605 5.479 0.086 1.00 0.00 N ATOM 232 CA CYS A 27 -2.989 4.202 0.404 1.00 0.00 C ATOM 233 C CYS A 27 -2.511 4.247 1.857 1.00 0.00 C ATOM 234 O CYS A 27 -2.596 5.286 2.510 1.00 0.00 O ATOM 235 CB CYS A 27 -1.850 3.867 -0.561 1.00 0.00 C ATOM 236 SG CYS A 27 -0.187 3.824 0.201 1.00 0.00 S ATOM 0 H CYS A 27 -3.033 6.295 0.303 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.722 3.404 0.288 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.051 2.897 -1.016 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.847 4.602 -1.366 1.00 0.00 H new ATOM 241 N THR A 28 -2.019 3.108 2.321 1.00 0.00 N ATOM 242 CA THR A 28 -1.528 3.005 3.684 1.00 0.00 C ATOM 243 C THR A 28 -0.333 2.052 3.750 1.00 0.00 C ATOM 244 O THR A 28 -0.487 0.882 4.096 1.00 0.00 O ATOM 245 CB THR A 28 -2.696 2.579 4.576 1.00 0.00 C ATOM 246 OG1 THR A 28 -3.358 3.801 4.888 1.00 0.00 O ATOM 247 CG2 THR A 28 -2.231 2.050 5.936 1.00 0.00 C ATOM 0 H THR A 28 -1.950 2.248 1.777 1.00 0.00 H new ATOM 0 HA THR A 28 -1.158 3.965 4.045 1.00 0.00 H new ATOM 0 HB THR A 28 -3.280 1.812 4.068 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.127 4.478 4.219 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.098 1.762 6.530 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.588 1.183 5.788 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.676 2.829 6.459 1.00 0.00 H new ATOM 255 N CYS A 29 0.830 2.588 3.413 1.00 0.00 N ATOM 256 CA CYS A 29 2.051 1.800 3.429 1.00 0.00 C ATOM 257 C CYS A 29 2.002 0.864 4.638 1.00 0.00 C ATOM 258 O CYS A 29 2.019 1.319 5.781 1.00 0.00 O ATOM 259 CB CYS A 29 3.297 2.687 3.444 1.00 0.00 C ATOM 260 SG CYS A 29 4.876 1.797 3.195 1.00 0.00 S ATOM 0 H CYS A 29 0.953 3.559 3.127 1.00 0.00 H new ATOM 0 HA CYS A 29 2.118 1.209 2.515 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.196 3.444 2.666 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.339 3.214 4.397 1.00 0.00 H new ATOM 265 N SER A 30 1.943 -0.427 4.345 1.00 0.00 N ATOM 266 CA SER A 30 1.891 -1.431 5.394 1.00 0.00 C ATOM 267 C SER A 30 3.098 -2.365 5.284 1.00 0.00 C ATOM 268 O SER A 30 3.453 -3.041 6.248 1.00 0.00 O ATOM 269 CB SER A 30 0.590 -2.233 5.326 1.00 0.00 C ATOM 270 OG SER A 30 0.401 -3.044 6.482 1.00 0.00 O ATOM 0 H SER A 30 1.930 -0.801 3.396 1.00 0.00 H new ATOM 0 HA SER A 30 1.921 -0.921 6.357 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.252 -1.549 5.222 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.600 -2.865 4.438 1.00 0.00 H new ATOM 0 HG SER A 30 -0.441 -3.539 6.400 1.00 0.00 H new ATOM 276 N TRP A 31 3.694 -2.372 4.102 1.00 0.00 N ATOM 277 CA TRP A 31 4.853 -3.213 3.852 1.00 0.00 C ATOM 278 C TRP A 31 4.425 -4.672 4.022 1.00 0.00 C ATOM 279 O TRP A 31 3.718 -5.009 4.970 1.00 0.00 O ATOM 280 CB TRP A 31 6.018 -2.823 4.765 1.00 0.00 C ATOM 281 CG TRP A 31 7.322 -2.532 4.019 1.00 0.00 C ATOM 282 CD1 TRP A 31 7.843 -1.340 3.700 1.00 0.00 C ATOM 283 CD2 TRP A 31 8.255 -3.508 3.507 1.00 0.00 C ATOM 284 NE1 TRP A 31 9.038 -1.474 3.023 1.00 0.00 N ATOM 285 CE2 TRP A 31 9.297 -2.834 2.902 1.00 0.00 C ATOM 286 CE3 TRP A 31 8.221 -4.913 3.555 1.00 0.00 C ATOM 287 CZ2 TRP A 31 10.382 -3.482 2.300 1.00 0.00 C ATOM 288 CZ3 TRP A 31 9.312 -5.545 2.948 1.00 0.00 C ATOM 289 CH2 TRP A 31 10.368 -4.882 2.334 1.00 0.00 C ATOM 0 H TRP A 31 3.396 -1.809 3.306 1.00 0.00 H new ATOM 0 HA TRP A 31 5.218 -3.074 2.835 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.736 -1.941 5.340 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.192 -3.628 5.479 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.385 -0.392 3.942 1.00 0.00 H new ATOM 0 HE1 TRP A 31 9.623 -0.715 2.675 1.00 0.00 H new ATOM 0 HE3 TRP A 31 7.417 -5.461 4.023 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 11.186 -2.932 1.834 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 9.335 -6.625 2.957 1.00 0.00 H new ATOM 0 HH2 TRP A 31 11.174 -5.444 1.885 1.00 0.00 H new ATOM 300 N PRO A 32 4.883 -5.520 3.062 1.00 0.00 N ATOM 301 CA PRO A 32 5.715 -5.039 1.973 1.00 0.00 C ATOM 302 C PRO A 32 4.881 -4.270 0.945 1.00 0.00 C ATOM 303 O PRO A 32 5.426 -3.522 0.135 1.00 0.00 O ATOM 304 CB PRO A 32 6.368 -6.284 1.396 1.00 0.00 C ATOM 305 CG PRO A 32 5.526 -7.456 1.876 1.00 0.00 C ATOM 306 CD PRO A 32 4.621 -6.954 2.989 1.00 0.00 C ATOM 0 HA PRO A 32 6.471 -4.327 2.304 1.00 0.00 H new ATOM 0 HB2 PRO A 32 6.395 -6.242 0.307 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.399 -6.378 1.737 1.00 0.00 H new ATOM 0 HG2 PRO A 32 4.934 -7.862 1.056 1.00 0.00 H new ATOM 0 HG3 PRO A 32 6.164 -8.262 2.237 1.00 0.00 H new ATOM 0 HD2 PRO A 32 3.573 -7.154 2.767 1.00 0.00 H new ATOM 0 HD3 PRO A 32 4.846 -7.446 3.935 1.00 0.00 H new ATOM 314 N VAL A 33 3.575 -4.481 1.012 1.00 0.00 N ATOM 315 CA VAL A 33 2.662 -3.817 0.097 1.00 0.00 C ATOM 316 C VAL A 33 1.771 -2.853 0.883 1.00 0.00 C ATOM 317 O VAL A 33 1.460 -3.099 2.048 1.00 0.00 O ATOM 318 CB VAL A 33 1.866 -4.857 -0.694 1.00 0.00 C ATOM 319 CG1 VAL A 33 1.372 -4.277 -2.021 1.00 0.00 C ATOM 320 CG2 VAL A 33 2.695 -6.123 -0.924 1.00 0.00 C ATOM 0 H VAL A 33 3.127 -5.102 1.686 1.00 0.00 H new ATOM 0 HA VAL A 33 3.215 -3.226 -0.633 1.00 0.00 H new ATOM 0 HB VAL A 33 0.992 -5.131 -0.102 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.809 -5.037 -2.563 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.728 -3.419 -1.826 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.226 -3.961 -2.620 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.106 -6.846 -1.488 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.595 -5.872 -1.485 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.975 -6.554 0.037 1.00 0.00 H new ATOM 330 N CYS A 34 1.384 -1.777 0.214 1.00 0.00 N ATOM 331 CA CYS A 34 0.536 -0.774 0.835 1.00 0.00 C ATOM 332 C CYS A 34 -0.902 -1.298 0.838 1.00 0.00 C ATOM 333 O CYS A 34 -1.224 -2.242 0.118 1.00 0.00 O ATOM 334 CB CYS A 34 0.650 0.579 0.131 1.00 0.00 C ATOM 335 SG CYS A 34 -0.163 0.662 -1.506 1.00 0.00 S ATOM 0 H CYS A 34 1.642 -1.578 -0.752 1.00 0.00 H new ATOM 0 HA CYS A 34 0.862 -0.602 1.861 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.218 1.345 0.775 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.706 0.822 0.010 1.00 0.00 H new ATOM 340 N THR A 35 -1.729 -0.661 1.654 1.00 0.00 N ATOM 341 CA THR A 35 -3.124 -1.051 1.760 1.00 0.00 C ATOM 342 C THR A 35 -4.031 0.176 1.643 1.00 0.00 C ATOM 343 O THR A 35 -3.550 1.291 1.439 1.00 0.00 O ATOM 344 CB THR A 35 -3.304 -1.816 3.072 1.00 0.00 C ATOM 345 OG1 THR A 35 -3.074 -0.835 4.080 1.00 0.00 O ATOM 346 CG2 THR A 35 -2.201 -2.851 3.301 1.00 0.00 C ATOM 0 H THR A 35 -1.459 0.123 2.248 1.00 0.00 H new ATOM 0 HA THR A 35 -3.413 -1.710 0.941 1.00 0.00 H new ATOM 0 HB THR A 35 -4.274 -2.313 3.073 1.00 0.00 H new ATOM 0 HG1 THR A 35 -3.014 -1.273 4.955 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.376 -3.366 4.246 1.00 0.00 H new ATOM 0 HG22 THR A 35 -2.207 -3.575 2.486 1.00 0.00 H new ATOM 0 HG23 THR A 35 -1.233 -2.350 3.334 1.00 0.00 H new ATOM 354 N ARG A 36 -5.326 -0.069 1.777 1.00 0.00 N ATOM 355 CA ARG A 36 -6.303 1.002 1.689 1.00 0.00 C ATOM 356 C ARG A 36 -7.103 1.099 2.990 1.00 0.00 C ATOM 357 O ARG A 36 -8.287 1.429 2.972 1.00 0.00 O ATOM 358 CB ARG A 36 -7.267 0.775 0.522 1.00 0.00 C ATOM 359 CG ARG A 36 -8.034 -0.538 0.693 1.00 0.00 C ATOM 360 CD ARG A 36 -9.301 -0.549 -0.165 1.00 0.00 C ATOM 361 NE ARG A 36 -10.477 -0.202 0.664 1.00 0.00 N ATOM 362 CZ ARG A 36 -11.729 -0.118 0.194 1.00 0.00 C ATOM 363 NH1 ARG A 36 -11.975 -0.354 -1.101 1.00 0.00 N ATOM 364 NH2 ARG A 36 -12.735 0.203 1.020 1.00 0.00 N ATOM 0 H ARG A 36 -5.721 -0.994 1.946 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.760 1.932 1.521 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.970 1.606 0.459 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -6.711 0.756 -0.415 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -7.395 -1.376 0.414 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -8.299 -0.674 1.741 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -9.201 0.162 -0.985 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -9.439 -1.533 -0.612 1.00 0.00 H new ATOM 0 HE ARG A 36 -10.325 -0.015 1.655 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -11.209 -0.598 -1.729 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -12.928 -0.290 -1.459 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -12.547 0.383 2.006 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -13.688 0.267 0.662 1.00 0.00 H new TER 378 ARG A 36