USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 181 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 7 MET CE :methyl 171:sc= 0 (180deg=-0.0986) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.003 X(o=-0.003,f=-0.26) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0.451 K(o=0.45,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -8.231 1.888 -4.421 1.00 0.00 N ATOM 11 CA CYS A 2 -7.397 1.621 -3.235 1.00 0.00 C ATOM 12 C CYS A 2 -7.925 2.336 -1.967 1.00 0.00 C ATOM 13 O CYS A 2 -8.127 3.558 -2.022 1.00 0.00 O ATOM 14 CB CYS A 2 -5.961 2.075 -3.534 1.00 0.00 C ATOM 15 SG CYS A 2 -4.781 1.748 -2.199 1.00 0.00 S ATOM 0 HA CYS A 2 -7.430 0.551 -3.029 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.615 1.575 -4.439 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.967 3.145 -3.744 1.00 0.00 H new ATOM 20 N PRO A 3 -8.128 1.635 -0.827 1.00 0.00 N ATOM 21 CA PRO A 3 -8.456 2.266 0.454 1.00 0.00 C ATOM 22 C PRO A 3 -7.303 3.142 0.957 1.00 0.00 C ATOM 23 O PRO A 3 -6.136 2.803 0.759 1.00 0.00 O ATOM 24 CB PRO A 3 -8.741 1.123 1.438 1.00 0.00 C ATOM 25 CG PRO A 3 -9.053 -0.065 0.531 1.00 0.00 C ATOM 26 CD PRO A 3 -8.147 0.187 -0.671 1.00 0.00 C ATOM 0 HA PRO A 3 -9.318 2.925 0.350 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -7.882 0.923 2.079 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.580 1.358 2.093 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.828 -1.015 1.016 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -10.105 -0.093 0.247 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.145 -0.205 -0.500 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.532 -0.302 -1.566 1.00 0.00 H new ATOM 34 N ARG A 4 -7.617 4.238 1.663 1.00 0.00 N ATOM 35 CA ARG A 4 -6.616 5.157 2.230 1.00 0.00 C ATOM 36 C ARG A 4 -6.051 4.635 3.568 1.00 0.00 C ATOM 37 O ARG A 4 -6.079 5.308 4.600 1.00 0.00 O ATOM 38 CB ARG A 4 -7.189 6.590 2.283 1.00 0.00 C ATOM 39 CG ARG A 4 -6.189 7.725 2.600 1.00 0.00 C ATOM 40 CD ARG A 4 -4.963 7.808 1.675 1.00 0.00 C ATOM 41 NE ARG A 4 -3.929 6.811 2.021 1.00 0.00 N ATOM 42 CZ ARG A 4 -3.006 6.312 1.206 1.00 0.00 C ATOM 43 NH1 ARG A 4 -2.820 6.771 -0.014 1.00 0.00 N ATOM 44 NH2 ARG A 4 -2.247 5.322 1.613 1.00 0.00 N ATOM 0 H ARG A 4 -8.579 4.515 1.859 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.746 5.201 1.574 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.656 6.806 1.322 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.979 6.613 3.033 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.720 8.676 2.556 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.840 7.602 3.625 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.279 7.657 0.643 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.534 8.808 1.734 1.00 0.00 H new ATOM 0 HE ARG A 4 -3.923 6.471 2.983 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.396 7.537 -0.364 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.100 6.361 -0.609 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -2.367 4.939 2.551 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -1.537 4.935 0.991 1.00 0.00 H new ATOM 58 N ILE A 5 -5.539 3.404 3.551 1.00 0.00 N ATOM 59 CA ILE A 5 -4.834 2.748 4.670 1.00 0.00 C ATOM 60 C ILE A 5 -3.363 3.204 4.743 1.00 0.00 C ATOM 61 O ILE A 5 -2.766 3.541 3.717 1.00 0.00 O ATOM 62 CB ILE A 5 -4.985 1.210 4.532 1.00 0.00 C ATOM 63 CG1 ILE A 5 -4.508 0.483 5.811 1.00 0.00 C ATOM 64 CG2 ILE A 5 -4.276 0.669 3.271 1.00 0.00 C ATOM 65 CD1 ILE A 5 -4.959 -0.980 5.895 1.00 0.00 C ATOM 0 H ILE A 5 -5.603 2.806 2.727 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.283 3.046 5.617 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.048 1.000 4.410 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -3.420 0.521 5.855 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -4.881 1.019 6.683 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.408 -0.412 3.215 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.707 1.134 2.384 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.213 0.903 3.323 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.587 -1.423 6.819 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -6.048 -1.026 5.884 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -4.563 -1.532 5.042 1.00 0.00 H new ATOM 77 N LEU A 6 -2.753 3.195 5.934 1.00 0.00 N ATOM 78 CA LEU A 6 -1.306 3.387 6.114 1.00 0.00 C ATOM 79 C LEU A 6 -0.630 2.005 6.194 1.00 0.00 C ATOM 80 O LEU A 6 -0.254 1.530 7.268 1.00 0.00 O ATOM 81 CB LEU A 6 -1.059 4.295 7.338 1.00 0.00 C ATOM 82 CG LEU A 6 0.417 4.711 7.541 1.00 0.00 C ATOM 83 CD1 LEU A 6 0.957 5.557 6.376 1.00 0.00 C ATOM 84 CD2 LEU A 6 0.544 5.509 8.846 1.00 0.00 C ATOM 0 H LEU A 6 -3.254 3.053 6.811 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.854 3.903 5.267 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.666 5.195 7.235 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.404 3.778 8.233 1.00 0.00 H new ATOM 0 HG LEU A 6 1.010 3.798 7.585 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.997 5.822 6.570 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.895 4.984 5.451 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.363 6.466 6.280 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.583 5.804 8.992 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.082 6.400 8.790 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.221 4.891 9.683 1.00 0.00 H new ATOM 96 N MET A 7 -0.536 1.331 5.042 1.00 0.00 N ATOM 97 CA MET A 7 0.005 -0.032 4.912 1.00 0.00 C ATOM 98 C MET A 7 1.427 0.038 4.353 1.00 0.00 C ATOM 99 O MET A 7 1.614 0.494 3.224 1.00 0.00 O ATOM 100 CB MET A 7 -0.923 -0.860 4.005 1.00 0.00 C ATOM 101 CG MET A 7 -0.439 -2.300 3.780 1.00 0.00 C ATOM 102 SD MET A 7 -0.347 -3.354 5.253 1.00 0.00 S ATOM 103 CE MET A 7 -2.117 -3.539 5.600 1.00 0.00 C ATOM 0 H MET A 7 -0.840 1.725 4.152 1.00 0.00 H new ATOM 0 HA MET A 7 0.051 -0.519 5.886 1.00 0.00 H new ATOM 0 HB2 MET A 7 -1.920 -0.885 4.446 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.014 -0.361 3.040 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.104 -2.776 3.059 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.550 -2.261 3.324 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.259 -4.288 6.380 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.524 -2.585 5.935 1.00 0.00 H new ATOM 0 HE3 MET A 7 -2.634 -3.856 4.694 1.00 0.00 H new ATOM 113 N ARG A 8 2.425 -0.393 5.130 1.00 0.00 N ATOM 114 CA ARG A 8 3.833 -0.411 4.702 1.00 0.00 C ATOM 115 C ARG A 8 4.098 -1.605 3.772 1.00 0.00 C ATOM 116 O ARG A 8 3.532 -2.684 3.964 1.00 0.00 O ATOM 117 CB ARG A 8 4.749 -0.404 5.938 1.00 0.00 C ATOM 118 CG ARG A 8 6.167 0.071 5.592 1.00 0.00 C ATOM 119 CD ARG A 8 7.031 0.203 6.849 1.00 0.00 C ATOM 120 NE ARG A 8 8.370 0.721 6.516 1.00 0.00 N ATOM 121 CZ ARG A 8 9.326 1.045 7.381 1.00 0.00 C ATOM 122 NH1 ARG A 8 9.164 0.912 8.682 1.00 0.00 N ATOM 123 NH2 ARG A 8 10.474 1.514 6.941 1.00 0.00 N ATOM 0 H ARG A 8 2.282 -0.741 6.078 1.00 0.00 H new ATOM 0 HA ARG A 8 4.056 0.486 4.125 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.324 0.247 6.702 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.795 -1.407 6.363 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.631 -0.634 4.902 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.116 1.032 5.080 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.545 0.871 7.560 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.123 -0.768 7.335 1.00 0.00 H new ATOM 0 HE ARG A 8 8.584 0.843 5.526 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.285 0.551 9.052 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.918 1.170 9.319 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.628 1.628 5.939 1.00 0.00 H new ATOM 0 HH22 ARG A 8 11.210 1.764 7.602 1.00 0.00 H new ATOM 137 N CYS A 9 4.952 -1.425 2.762 1.00 0.00 N ATOM 138 CA CYS A 9 5.146 -2.388 1.669 1.00 0.00 C ATOM 139 C CYS A 9 6.562 -2.384 1.071 1.00 0.00 C ATOM 140 O CYS A 9 7.312 -1.408 1.163 1.00 0.00 O ATOM 141 CB CYS A 9 4.102 -2.094 0.577 1.00 0.00 C ATOM 142 SG CYS A 9 4.263 -0.463 -0.201 1.00 0.00 S ATOM 0 H CYS A 9 5.538 -0.595 2.677 1.00 0.00 H new ATOM 0 HA CYS A 9 5.016 -3.386 2.086 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.178 -2.860 -0.195 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.106 -2.178 1.013 1.00 0.00 H new ATOM 147 N LYS A 10 6.904 -3.502 0.428 1.00 0.00 N ATOM 148 CA LYS A 10 8.090 -3.701 -0.420 1.00 0.00 C ATOM 149 C LYS A 10 7.697 -4.074 -1.869 1.00 0.00 C ATOM 150 O LYS A 10 8.501 -3.912 -2.791 1.00 0.00 O ATOM 151 CB LYS A 10 8.961 -4.810 0.201 1.00 0.00 C ATOM 152 CG LYS A 10 9.531 -4.411 1.574 1.00 0.00 C ATOM 153 CD LYS A 10 10.513 -5.451 2.136 1.00 0.00 C ATOM 154 CE LYS A 10 9.829 -6.796 2.429 1.00 0.00 C ATOM 155 NZ LYS A 10 10.775 -7.774 3.027 1.00 0.00 N ATOM 0 H LYS A 10 6.330 -4.343 0.486 1.00 0.00 H new ATOM 0 HA LYS A 10 8.650 -2.767 -0.468 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.367 -5.718 0.307 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.783 -5.044 -0.476 1.00 0.00 H new ATOM 0 HG2 LYS A 10 10.037 -3.450 1.487 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.710 -4.276 2.278 1.00 0.00 H new ATOM 0 HD2 LYS A 10 11.324 -5.605 1.424 1.00 0.00 H new ATOM 0 HD3 LYS A 10 10.962 -5.067 3.052 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.991 -6.638 3.108 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.418 -7.204 1.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.279 -8.669 3.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 11.562 -7.943 2.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 11.148 -7.395 3.921 1.00 0.00 H new ATOM 169 N GLN A 11 6.464 -4.548 -2.075 1.00 0.00 N ATOM 170 CA GLN A 11 5.884 -4.947 -3.361 1.00 0.00 C ATOM 171 C GLN A 11 4.366 -4.686 -3.365 1.00 0.00 C ATOM 172 O GLN A 11 3.736 -4.609 -2.311 1.00 0.00 O ATOM 173 CB GLN A 11 6.198 -6.434 -3.642 1.00 0.00 C ATOM 174 CG GLN A 11 5.725 -7.382 -2.520 1.00 0.00 C ATOM 175 CD GLN A 11 5.943 -8.870 -2.796 1.00 0.00 C ATOM 176 OE1 GLN A 11 6.424 -9.301 -3.841 1.00 0.00 O ATOM 177 NE2 GLN A 11 5.587 -9.723 -1.855 1.00 0.00 N ATOM 0 H GLN A 11 5.807 -4.670 -1.305 1.00 0.00 H new ATOM 0 HA GLN A 11 6.328 -4.349 -4.157 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.724 -6.727 -4.579 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.273 -6.551 -3.778 1.00 0.00 H new ATOM 0 HG2 GLN A 11 6.245 -7.119 -1.599 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.663 -7.212 -2.345 1.00 0.00 H new ATOM 0 HE21 GLN A 11 5.186 -9.381 -0.982 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.713 -10.725 -2.001 1.00 0.00 H new ATOM 186 N ASP A 12 3.761 -4.582 -4.551 1.00 0.00 N ATOM 187 CA ASP A 12 2.316 -4.332 -4.724 1.00 0.00 C ATOM 188 C ASP A 12 1.450 -5.472 -4.151 1.00 0.00 C ATOM 189 O ASP A 12 0.307 -5.253 -3.751 1.00 0.00 O ATOM 190 CB ASP A 12 2.008 -4.168 -6.222 1.00 0.00 C ATOM 191 CG ASP A 12 2.960 -3.199 -6.941 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.860 -1.972 -6.716 1.00 0.00 O ATOM 193 OD2 ASP A 12 3.811 -3.676 -7.731 1.00 0.00 O ATOM 0 H ASP A 12 4.263 -4.669 -5.435 1.00 0.00 H new ATOM 0 HA ASP A 12 2.070 -3.423 -4.174 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.062 -5.144 -6.705 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.984 -3.812 -6.338 1.00 0.00 H new ATOM 198 N SER A 13 2.003 -6.684 -4.076 1.00 0.00 N ATOM 199 CA SER A 13 1.368 -7.863 -3.465 1.00 0.00 C ATOM 200 C SER A 13 1.198 -7.749 -1.934 1.00 0.00 C ATOM 201 O SER A 13 0.453 -8.536 -1.343 1.00 0.00 O ATOM 202 CB SER A 13 2.187 -9.124 -3.790 1.00 0.00 C ATOM 203 OG SER A 13 2.420 -9.269 -5.187 1.00 0.00 O ATOM 0 H SER A 13 2.932 -6.883 -4.448 1.00 0.00 H new ATOM 0 HA SER A 13 0.367 -7.928 -3.893 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.142 -9.080 -3.267 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.660 -10.003 -3.418 1.00 0.00 H new ATOM 0 HG SER A 13 2.945 -10.081 -5.349 1.00 0.00 H new ATOM 209 N ASP A 14 1.854 -6.780 -1.278 1.00 0.00 N ATOM 210 CA ASP A 14 1.634 -6.458 0.142 1.00 0.00 C ATOM 211 C ASP A 14 0.388 -5.568 0.346 1.00 0.00 C ATOM 212 O ASP A 14 -0.142 -5.478 1.456 1.00 0.00 O ATOM 213 CB ASP A 14 2.854 -5.721 0.721 1.00 0.00 C ATOM 214 CG ASP A 14 4.198 -6.450 0.567 1.00 0.00 C ATOM 215 OD1 ASP A 14 4.256 -7.697 0.705 1.00 0.00 O ATOM 216 OD2 ASP A 14 5.213 -5.743 0.358 1.00 0.00 O ATOM 0 H ASP A 14 2.559 -6.192 -1.722 1.00 0.00 H new ATOM 0 HA ASP A 14 1.480 -7.406 0.658 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.931 -4.746 0.239 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.678 -5.539 1.781 1.00 0.00 H new ATOM 221 N CYS A 15 -0.066 -4.896 -0.718 1.00 0.00 N ATOM 222 CA CYS A 15 -1.132 -3.893 -0.699 1.00 0.00 C ATOM 223 C CYS A 15 -2.539 -4.477 -0.938 1.00 0.00 C ATOM 224 O CYS A 15 -2.698 -5.623 -1.379 1.00 0.00 O ATOM 225 CB CYS A 15 -0.781 -2.796 -1.719 1.00 0.00 C ATOM 226 SG CYS A 15 0.772 -1.923 -1.390 1.00 0.00 S ATOM 0 H CYS A 15 0.316 -5.043 -1.652 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.185 -3.469 0.304 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.726 -3.245 -2.711 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.592 -2.069 -1.743 1.00 0.00 H new ATOM 231 N LEU A 16 -3.572 -3.677 -0.636 1.00 0.00 N ATOM 232 CA LEU A 16 -4.987 -4.049 -0.801 1.00 0.00 C ATOM 233 C LEU A 16 -5.430 -3.987 -2.280 1.00 0.00 C ATOM 234 O LEU A 16 -4.641 -3.673 -3.176 1.00 0.00 O ATOM 235 CB LEU A 16 -5.871 -3.167 0.114 1.00 0.00 C ATOM 236 CG LEU A 16 -5.452 -3.076 1.600 1.00 0.00 C ATOM 237 CD1 LEU A 16 -6.499 -2.260 2.369 1.00 0.00 C ATOM 238 CD2 LEU A 16 -5.291 -4.453 2.260 1.00 0.00 C ATOM 0 H LEU A 16 -3.446 -2.736 -0.263 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.111 -5.088 -0.495 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.888 -2.158 -0.298 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.892 -3.546 0.070 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.477 -2.589 1.634 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.209 -2.192 3.418 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.563 -1.258 1.945 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.470 -2.749 2.292 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.996 -4.325 3.302 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.238 -4.991 2.214 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.525 -5.022 1.733 1.00 0.00 H new ATOM 250 N ALA A 17 -6.706 -4.276 -2.550 1.00 0.00 N ATOM 251 CA ALA A 17 -7.274 -4.269 -3.901 1.00 0.00 C ATOM 252 C ALA A 17 -7.186 -2.892 -4.582 1.00 0.00 C ATOM 253 O ALA A 17 -7.497 -1.861 -3.977 1.00 0.00 O ATOM 254 CB ALA A 17 -8.728 -4.727 -3.823 1.00 0.00 C ATOM 0 H ALA A 17 -7.382 -4.524 -1.828 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.686 -4.952 -4.515 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.164 -4.727 -4.822 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.770 -5.734 -3.409 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.290 -4.047 -3.182 1.00 0.00 H new ATOM 260 N GLY A 18 -6.758 -2.881 -5.849 1.00 0.00 N ATOM 261 CA GLY A 18 -6.575 -1.668 -6.663 1.00 0.00 C ATOM 262 C GLY A 18 -5.338 -0.840 -6.292 1.00 0.00 C ATOM 263 O GLY A 18 -5.010 0.109 -7.006 1.00 0.00 O ATOM 0 H GLY A 18 -6.522 -3.736 -6.352 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.504 -1.956 -7.712 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.461 -1.041 -6.564 1.00 0.00 H new ATOM 267 N CYS A 19 -4.654 -1.173 -5.193 1.00 0.00 N ATOM 268 CA CYS A 19 -3.475 -0.440 -4.710 1.00 0.00 C ATOM 269 C CYS A 19 -2.161 -0.818 -5.417 1.00 0.00 C ATOM 270 O CYS A 19 -2.018 -1.916 -5.963 1.00 0.00 O ATOM 271 CB CYS A 19 -3.291 -0.697 -3.211 1.00 0.00 C ATOM 272 SG CYS A 19 -4.672 -0.280 -2.117 1.00 0.00 S ATOM 0 H CYS A 19 -4.905 -1.968 -4.605 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.673 0.609 -4.929 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.062 -1.754 -3.076 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.417 -0.137 -2.878 1.00 0.00 H new ATOM 277 N VAL A 20 -1.178 0.079 -5.329 1.00 0.00 N ATOM 278 CA VAL A 20 0.236 -0.124 -5.689 1.00 0.00 C ATOM 279 C VAL A 20 1.125 0.214 -4.491 1.00 0.00 C ATOM 280 O VAL A 20 0.741 1.015 -3.639 1.00 0.00 O ATOM 281 CB VAL A 20 0.687 0.725 -6.903 1.00 0.00 C ATOM 282 CG1 VAL A 20 -0.001 0.231 -8.186 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.450 2.237 -6.746 1.00 0.00 C ATOM 0 H VAL A 20 -1.352 1.023 -4.985 1.00 0.00 H new ATOM 0 HA VAL A 20 0.337 -1.172 -5.971 1.00 0.00 H new ATOM 0 HB VAL A 20 1.767 0.588 -6.965 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.326 0.837 -9.031 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.265 -0.811 -8.363 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.082 0.316 -8.075 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.795 2.754 -7.641 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.614 2.426 -6.605 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.001 2.604 -5.880 1.00 0.00 H new ATOM 293 N CYS A 21 2.325 -0.365 -4.429 1.00 0.00 N ATOM 294 CA CYS A 21 3.350 0.030 -3.461 1.00 0.00 C ATOM 295 C CYS A 21 4.141 1.238 -3.989 1.00 0.00 C ATOM 296 O CYS A 21 4.997 1.110 -4.871 1.00 0.00 O ATOM 297 CB CYS A 21 4.252 -1.164 -3.130 1.00 0.00 C ATOM 298 SG CYS A 21 5.450 -0.803 -1.821 1.00 0.00 S ATOM 0 H CYS A 21 2.614 -1.122 -5.049 1.00 0.00 H new ATOM 0 HA CYS A 21 2.875 0.340 -2.531 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.632 -2.007 -2.825 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.786 -1.470 -4.030 1.00 0.00 H new ATOM 303 N GLY A 22 3.823 2.429 -3.467 1.00 0.00 N ATOM 304 CA GLY A 22 4.432 3.710 -3.856 1.00 0.00 C ATOM 305 C GLY A 22 5.887 3.894 -3.379 1.00 0.00 C ATOM 306 O GLY A 22 6.373 3.114 -2.551 1.00 0.00 O ATOM 0 H GLY A 22 3.114 2.533 -2.741 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.405 3.796 -4.942 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.826 4.523 -3.456 1.00 0.00 H new ATOM 310 N PRO A 23 6.588 4.933 -3.882 1.00 0.00 N ATOM 311 CA PRO A 23 8.012 5.171 -3.623 1.00 0.00 C ATOM 312 C PRO A 23 8.311 5.619 -2.183 1.00 0.00 C ATOM 313 O PRO A 23 9.447 5.487 -1.729 1.00 0.00 O ATOM 314 CB PRO A 23 8.429 6.238 -4.641 1.00 0.00 C ATOM 315 CG PRO A 23 7.142 7.026 -4.878 1.00 0.00 C ATOM 316 CD PRO A 23 6.069 5.942 -4.799 1.00 0.00 C ATOM 0 HA PRO A 23 8.577 4.245 -3.730 1.00 0.00 H new ATOM 0 HB2 PRO A 23 9.224 6.875 -4.252 1.00 0.00 H new ATOM 0 HB3 PRO A 23 8.801 5.790 -5.562 1.00 0.00 H new ATOM 0 HG2 PRO A 23 6.995 7.798 -4.123 1.00 0.00 H new ATOM 0 HG3 PRO A 23 7.144 7.524 -5.847 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.126 6.351 -4.437 1.00 0.00 H new ATOM 0 HD3 PRO A 23 5.874 5.513 -5.782 1.00 0.00 H new ATOM 324 N ASN A 24 7.305 6.105 -1.444 1.00 0.00 N ATOM 325 CA ASN A 24 7.396 6.397 -0.007 1.00 0.00 C ATOM 326 C ASN A 24 7.509 5.140 0.890 1.00 0.00 C ATOM 327 O ASN A 24 7.759 5.266 2.092 1.00 0.00 O ATOM 328 CB ASN A 24 6.192 7.262 0.414 1.00 0.00 C ATOM 329 CG ASN A 24 4.822 6.594 0.276 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.670 5.519 -0.287 1.00 0.00 O ATOM 331 ND2 ASN A 24 3.780 7.220 0.792 1.00 0.00 N ATOM 0 H ASN A 24 6.386 6.310 -1.836 1.00 0.00 H new ATOM 0 HA ASN A 24 8.328 6.941 0.145 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.328 7.562 1.453 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.195 8.173 -0.184 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.850 6.807 0.721 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.905 8.117 1.262 1.00 0.00 H new ATOM 338 N GLY A 25 7.310 3.937 0.332 1.00 0.00 N ATOM 339 CA GLY A 25 7.323 2.660 1.058 1.00 0.00 C ATOM 340 C GLY A 25 5.968 2.262 1.654 1.00 0.00 C ATOM 341 O GLY A 25 5.915 1.290 2.408 1.00 0.00 O ATOM 0 H GLY A 25 7.130 3.823 -0.666 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.654 1.873 0.380 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.057 2.719 1.861 1.00 0.00 H new ATOM 345 N PHE A 26 4.886 2.983 1.330 1.00 0.00 N ATOM 346 CA PHE A 26 3.513 2.639 1.715 1.00 0.00 C ATOM 347 C PHE A 26 2.596 2.491 0.488 1.00 0.00 C ATOM 348 O PHE A 26 2.875 2.985 -0.606 1.00 0.00 O ATOM 349 CB PHE A 26 2.943 3.669 2.709 1.00 0.00 C ATOM 350 CG PHE A 26 3.722 3.811 4.007 1.00 0.00 C ATOM 351 CD1 PHE A 26 4.868 4.629 4.064 1.00 0.00 C ATOM 352 CD2 PHE A 26 3.299 3.132 5.166 1.00 0.00 C ATOM 353 CE1 PHE A 26 5.599 4.743 5.261 1.00 0.00 C ATOM 354 CE2 PHE A 26 4.024 3.252 6.365 1.00 0.00 C ATOM 355 CZ PHE A 26 5.178 4.052 6.411 1.00 0.00 C ATOM 0 H PHE A 26 4.944 3.841 0.781 1.00 0.00 H new ATOM 0 HA PHE A 26 3.549 1.670 2.213 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.904 4.642 2.218 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.916 3.391 2.948 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.187 5.171 3.186 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.413 2.516 5.134 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.484 5.361 5.296 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.694 2.729 7.250 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.741 4.136 7.329 1.00 0.00 H new ATOM 365 N CYS A 27 1.477 1.793 0.676 1.00 0.00 N ATOM 366 CA CYS A 27 0.471 1.554 -0.360 1.00 0.00 C ATOM 367 C CYS A 27 -0.327 2.818 -0.735 1.00 0.00 C ATOM 368 O CYS A 27 -0.504 3.729 0.080 1.00 0.00 O ATOM 369 CB CYS A 27 -0.455 0.429 0.110 1.00 0.00 C ATOM 370 SG CYS A 27 0.419 -1.125 0.449 1.00 0.00 S ATOM 0 H CYS A 27 1.239 1.368 1.572 1.00 0.00 H new ATOM 0 HA CYS A 27 0.987 1.259 -1.274 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.976 0.749 1.012 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.215 0.252 -0.651 1.00 0.00 H new ATOM 375 N GLY A 28 -0.845 2.858 -1.965 1.00 0.00 N ATOM 376 CA GLY A 28 -1.707 3.920 -2.507 1.00 0.00 C ATOM 377 C GLY A 28 -2.175 3.644 -3.936 1.00 0.00 C ATOM 378 O GLY A 28 -2.663 4.597 -4.582 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.045 2.486 -4.395 1.00 0.00 O ATOM 0 H GLY A 28 -0.669 2.118 -2.645 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.578 4.037 -1.862 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.165 4.866 -2.485 1.00 0.00 H new