USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 226 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 NoAdj-H: A 1 SER H2 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD Set 1.1: A 14 LYS NZ :NH3+ -111:sc= 0.153 (180deg=0) USER MOD Set 1.2: A 32 TYR OH : rot 150:sc= 0.151 USER MOD Single : A 1 SER N :NH3+ 150:sc= 0.00785 (180deg=-0.00924) USER MOD Single : A 1 SER OG : rot 180:sc= 0.382 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -166:sc= 1.06 (180deg=0.902) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0.198 K(o=0.2,f=-2.6) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.717 0.542 -1.514 1.00 0.00 N ATOM 2 CA SER A 1 3.263 1.832 -2.075 1.00 0.00 C ATOM 3 C SER A 1 2.758 1.719 -3.520 1.00 0.00 C ATOM 4 O SER A 1 3.341 0.996 -4.333 1.00 0.00 O ATOM 5 CB SER A 1 4.408 2.848 -2.046 1.00 0.00 C ATOM 6 OG SER A 1 4.863 3.032 -0.719 1.00 0.00 O ATOM 0 H1 SER A 1 4.469 0.712 -0.816 1.00 0.00 H new ATOM 0 H3 SER A 1 4.085 -0.059 -2.279 1.00 0.00 H new ATOM 0 HA SER A 1 2.430 2.157 -1.452 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.228 2.501 -2.675 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.071 3.799 -2.458 1.00 0.00 H new ATOM 0 HG SER A 1 5.596 3.682 -0.712 1.00 0.00 H new ATOM 12 N GLY A 2 1.713 2.481 -3.848 1.00 0.00 N ATOM 13 CA GLY A 2 1.016 2.461 -5.145 1.00 0.00 C ATOM 14 C GLY A 2 1.056 3.785 -5.914 1.00 0.00 C ATOM 15 O GLY A 2 0.134 4.062 -6.679 1.00 0.00 O ATOM 0 H GLY A 2 1.310 3.155 -3.197 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.457 1.682 -5.767 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.025 2.185 -4.978 1.00 0.00 H new ATOM 19 N SER A 3 2.092 4.608 -5.703 1.00 0.00 N ATOM 20 CA SER A 3 2.335 5.935 -6.309 1.00 0.00 C ATOM 21 C SER A 3 1.146 6.904 -6.193 1.00 0.00 C ATOM 22 O SER A 3 1.062 7.640 -5.210 1.00 0.00 O ATOM 23 CB SER A 3 2.855 5.799 -7.750 1.00 0.00 C ATOM 24 OG SER A 3 4.068 5.057 -7.791 1.00 0.00 O ATOM 0 H SER A 3 2.839 4.350 -5.059 1.00 0.00 H new ATOM 0 HA SER A 3 3.121 6.402 -5.716 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.103 5.306 -8.366 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.017 6.789 -8.176 1.00 0.00 H new ATOM 0 HG SER A 3 4.376 4.984 -8.719 1.00 0.00 H new ATOM 30 N ASP A 4 0.198 6.907 -7.142 1.00 0.00 N ATOM 31 CA ASP A 4 -1.061 7.662 -7.043 1.00 0.00 C ATOM 32 C ASP A 4 -1.980 7.185 -5.893 1.00 0.00 C ATOM 33 O ASP A 4 -2.821 7.951 -5.414 1.00 0.00 O ATOM 34 CB ASP A 4 -1.794 7.653 -8.396 1.00 0.00 C ATOM 35 CG ASP A 4 -2.284 6.257 -8.817 1.00 0.00 C ATOM 36 OD1 ASP A 4 -3.423 5.877 -8.453 1.00 0.00 O ATOM 37 OD2 ASP A 4 -1.540 5.548 -9.535 1.00 0.00 O ATOM 0 H ASP A 4 0.285 6.379 -8.010 1.00 0.00 H new ATOM 0 HA ASP A 4 -0.795 8.688 -6.791 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.648 8.329 -8.343 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.127 8.043 -9.165 1.00 0.00 H new ATOM 42 N GLY A 5 -1.776 5.958 -5.391 1.00 0.00 N ATOM 43 CA GLY A 5 -2.396 5.434 -4.165 1.00 0.00 C ATOM 44 C GLY A 5 -1.767 5.958 -2.861 1.00 0.00 C ATOM 45 O GLY A 5 -2.327 5.750 -1.783 1.00 0.00 O ATOM 0 H GLY A 5 -1.157 5.283 -5.840 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.456 5.688 -4.171 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.329 4.346 -4.175 1.00 0.00 H new ATOM 49 N GLY A 6 -0.624 6.653 -2.948 1.00 0.00 N ATOM 50 CA GLY A 6 0.117 7.266 -1.842 1.00 0.00 C ATOM 51 C GLY A 6 1.389 6.511 -1.436 1.00 0.00 C ATOM 52 O GLY A 6 1.628 5.368 -1.843 1.00 0.00 O ATOM 0 H GLY A 6 -0.167 6.810 -3.846 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.387 8.284 -2.122 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.541 7.338 -0.976 1.00 0.00 H new ATOM 56 N VAL A 7 2.184 7.142 -0.564 1.00 0.00 N ATOM 57 CA VAL A 7 3.329 6.529 0.133 1.00 0.00 C ATOM 58 C VAL A 7 2.807 5.644 1.259 1.00 0.00 C ATOM 59 O VAL A 7 2.271 6.144 2.252 1.00 0.00 O ATOM 60 CB VAL A 7 4.292 7.585 0.716 1.00 0.00 C ATOM 61 CG1 VAL A 7 5.495 6.934 1.414 1.00 0.00 C ATOM 62 CG2 VAL A 7 4.843 8.492 -0.394 1.00 0.00 C ATOM 0 H VAL A 7 2.048 8.121 -0.314 1.00 0.00 H new ATOM 0 HA VAL A 7 3.889 5.942 -0.595 1.00 0.00 H new ATOM 0 HB VAL A 7 3.714 8.163 1.437 1.00 0.00 H new ATOM 0 HG11 VAL A 7 6.149 7.710 1.811 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.144 6.303 2.230 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.047 6.326 0.697 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.519 9.228 0.040 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.384 7.888 -1.123 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.018 9.004 -0.888 1.00 0.00 H new ATOM 72 N CYS A 8 2.951 4.328 1.117 1.00 0.00 N ATOM 73 CA CYS A 8 2.663 3.392 2.193 1.00 0.00 C ATOM 74 C CYS A 8 3.901 3.166 3.087 1.00 0.00 C ATOM 75 O CYS A 8 4.969 2.842 2.561 1.00 0.00 O ATOM 76 CB CYS A 8 2.203 2.062 1.601 1.00 0.00 C ATOM 77 SG CYS A 8 1.462 0.995 2.855 1.00 0.00 S ATOM 0 H CYS A 8 3.270 3.885 0.255 1.00 0.00 H new ATOM 0 HA CYS A 8 1.873 3.815 2.813 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.479 2.248 0.807 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.052 1.553 1.146 1.00 0.00 H new ATOM 82 N PRO A 9 3.796 3.297 4.424 1.00 0.00 N ATOM 83 CA PRO A 9 4.839 2.853 5.353 1.00 0.00 C ATOM 84 C PRO A 9 4.960 1.318 5.282 1.00 0.00 C ATOM 85 O PRO A 9 4.156 0.582 5.861 1.00 0.00 O ATOM 86 CB PRO A 9 4.432 3.400 6.728 1.00 0.00 C ATOM 87 CG PRO A 9 2.918 3.583 6.620 1.00 0.00 C ATOM 88 CD PRO A 9 2.696 3.916 5.145 1.00 0.00 C ATOM 0 HA PRO A 9 5.835 3.226 5.114 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.694 2.706 7.527 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.933 4.343 6.947 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.384 2.678 6.911 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.564 4.384 7.269 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.737 3.531 4.798 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.683 4.994 4.986 1.00 0.00 H new ATOM 96 N LYS A 10 5.934 0.844 4.493 1.00 0.00 N ATOM 97 CA LYS A 10 6.128 -0.549 4.056 1.00 0.00 C ATOM 98 C LYS A 10 6.193 -1.559 5.207 1.00 0.00 C ATOM 99 O LYS A 10 6.808 -1.313 6.247 1.00 0.00 O ATOM 100 CB LYS A 10 7.402 -0.647 3.194 1.00 0.00 C ATOM 101 CG LYS A 10 7.335 0.202 1.912 1.00 0.00 C ATOM 102 CD LYS A 10 8.645 0.098 1.119 1.00 0.00 C ATOM 103 CE LYS A 10 8.596 1.020 -0.105 1.00 0.00 C ATOM 104 NZ LYS A 10 9.895 1.027 -0.830 1.00 0.00 N ATOM 0 H LYS A 10 6.654 1.461 4.118 1.00 0.00 H new ATOM 0 HA LYS A 10 5.247 -0.816 3.472 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.259 -0.330 3.787 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.570 -1.689 2.923 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.503 -0.132 1.293 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.143 1.243 2.170 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.487 0.371 1.756 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.806 -0.932 0.801 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.804 0.692 -0.778 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.348 2.033 0.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.830 1.660 -1.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.646 1.363 -0.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.118 0.063 -1.151 1.00 0.00 H new ATOM 118 N ILE A 11 5.599 -2.726 4.960 1.00 0.00 N ATOM 119 CA ILE A 11 5.549 -3.909 5.837 1.00 0.00 C ATOM 120 C ILE A 11 5.747 -5.203 5.024 1.00 0.00 C ATOM 121 O ILE A 11 5.473 -5.241 3.824 1.00 0.00 O ATOM 122 CB ILE A 11 4.219 -3.949 6.638 1.00 0.00 C ATOM 123 CG1 ILE A 11 2.964 -3.897 5.728 1.00 0.00 C ATOM 124 CG2 ILE A 11 4.198 -2.823 7.687 1.00 0.00 C ATOM 125 CD1 ILE A 11 1.634 -4.023 6.483 1.00 0.00 C ATOM 0 H ILE A 11 5.104 -2.887 4.083 1.00 0.00 H new ATOM 0 HA ILE A 11 6.368 -3.835 6.553 1.00 0.00 H new ATOM 0 HB ILE A 11 4.178 -4.911 7.150 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.968 -2.957 5.176 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.029 -4.699 4.993 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.261 -2.861 8.243 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.033 -2.951 8.375 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.285 -1.858 7.187 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.807 -3.977 5.774 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.605 -4.975 7.013 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.543 -3.206 7.199 1.00 0.00 H new ATOM 137 N LEU A 12 6.172 -6.286 5.682 1.00 0.00 N ATOM 138 CA LEU A 12 6.378 -7.620 5.082 1.00 0.00 C ATOM 139 C LEU A 12 5.091 -8.478 5.043 1.00 0.00 C ATOM 140 O LEU A 12 5.147 -9.708 4.987 1.00 0.00 O ATOM 141 CB LEU A 12 7.534 -8.347 5.803 1.00 0.00 C ATOM 142 CG LEU A 12 8.893 -7.619 5.754 1.00 0.00 C ATOM 143 CD1 LEU A 12 9.927 -8.417 6.547 1.00 0.00 C ATOM 144 CD2 LEU A 12 9.420 -7.449 4.325 1.00 0.00 C ATOM 0 H LEU A 12 6.391 -6.264 6.678 1.00 0.00 H new ATOM 0 HA LEU A 12 6.652 -7.469 4.038 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.256 -8.495 6.846 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.653 -9.336 5.361 1.00 0.00 H new ATOM 0 HG LEU A 12 8.737 -6.629 6.182 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.888 -7.903 6.513 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.600 -8.507 7.583 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.032 -9.411 6.112 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.379 -6.931 4.350 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.549 -8.429 3.866 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.707 -6.866 3.741 1.00 0.00 H new ATOM 156 N LYS A 13 3.915 -7.842 5.083 1.00 0.00 N ATOM 157 CA LYS A 13 2.602 -8.488 4.964 1.00 0.00 C ATOM 158 C LYS A 13 2.381 -9.047 3.551 1.00 0.00 C ATOM 159 O LYS A 13 2.227 -8.280 2.595 1.00 0.00 O ATOM 160 CB LYS A 13 1.508 -7.487 5.373 1.00 0.00 C ATOM 161 CG LYS A 13 0.159 -8.184 5.594 1.00 0.00 C ATOM 162 CD LYS A 13 -0.923 -7.189 6.029 1.00 0.00 C ATOM 163 CE LYS A 13 -2.152 -7.967 6.510 1.00 0.00 C ATOM 164 NZ LYS A 13 -3.291 -7.063 6.807 1.00 0.00 N ATOM 0 H LYS A 13 3.848 -6.831 5.203 1.00 0.00 H new ATOM 0 HA LYS A 13 2.556 -9.343 5.638 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.807 -6.974 6.287 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.403 -6.726 4.600 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.150 -8.680 4.674 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.269 -8.959 6.353 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.547 -6.549 6.827 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.192 -6.538 5.197 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.448 -8.687 5.748 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.896 -8.536 7.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.014 -7.581 7.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.955 -6.254 7.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.704 -6.720 5.916 1.00 0.00 H new ATOM 178 N LYS A 14 2.381 -10.376 3.409 1.00 0.00 N ATOM 179 CA LYS A 14 1.966 -11.078 2.186 1.00 0.00 C ATOM 180 C LYS A 14 0.484 -10.807 1.912 1.00 0.00 C ATOM 181 O LYS A 14 -0.315 -10.703 2.846 1.00 0.00 O ATOM 182 CB LYS A 14 2.175 -12.596 2.324 1.00 0.00 C ATOM 183 CG LYS A 14 3.654 -13.006 2.369 1.00 0.00 C ATOM 184 CD LYS A 14 3.783 -14.529 2.522 1.00 0.00 C ATOM 185 CE LYS A 14 5.235 -15.018 2.446 1.00 0.00 C ATOM 186 NZ LYS A 14 6.056 -14.559 3.599 1.00 0.00 N ATOM 0 H LYS A 14 2.675 -11.008 4.154 1.00 0.00 H new ATOM 0 HA LYS A 14 2.576 -10.709 1.361 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.682 -12.942 3.232 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.691 -13.100 1.487 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.156 -12.682 1.457 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.151 -12.507 3.201 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.353 -14.830 3.477 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.199 -15.018 1.742 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.246 -16.107 2.408 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.686 -14.662 1.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.757 -13.864 3.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.439 -14.119 4.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.547 -15.373 4.021 1.00 0.00 H new ATOM 200 N CYS A 15 0.116 -10.734 0.641 1.00 0.00 N ATOM 201 CA CYS A 15 -1.269 -10.490 0.209 1.00 0.00 C ATOM 202 C CYS A 15 -1.707 -11.277 -1.042 1.00 0.00 C ATOM 203 O CYS A 15 -0.900 -11.870 -1.766 1.00 0.00 O ATOM 204 CB CYS A 15 -1.437 -8.982 -0.007 1.00 0.00 C ATOM 205 SG CYS A 15 -0.360 -8.331 -1.309 1.00 0.00 S ATOM 0 H CYS A 15 0.771 -10.842 -0.134 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.925 -10.858 0.998 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.475 -8.770 -0.262 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.225 -8.461 0.927 1.00 0.00 H new ATOM 210 N ARG A 16 -3.022 -11.244 -1.293 1.00 0.00 N ATOM 211 CA ARG A 16 -3.764 -11.892 -2.392 1.00 0.00 C ATOM 212 C ARG A 16 -4.591 -10.888 -3.214 1.00 0.00 C ATOM 213 O ARG A 16 -4.956 -11.174 -4.356 1.00 0.00 O ATOM 214 CB ARG A 16 -4.724 -12.934 -1.782 1.00 0.00 C ATOM 215 CG ARG A 16 -4.057 -13.991 -0.877 1.00 0.00 C ATOM 216 CD ARG A 16 -5.009 -14.507 0.209 1.00 0.00 C ATOM 217 NE ARG A 16 -5.368 -13.447 1.177 1.00 0.00 N ATOM 218 CZ ARG A 16 -5.909 -13.598 2.371 1.00 0.00 C ATOM 219 NH1 ARG A 16 -6.132 -14.770 2.893 1.00 0.00 N ATOM 220 NH2 ARG A 16 -6.272 -12.558 3.061 1.00 0.00 N ATOM 0 H ARG A 16 -3.651 -10.720 -0.684 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.038 -12.352 -3.062 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.483 -12.409 -1.202 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.241 -13.447 -2.593 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.717 -14.828 -1.488 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.173 -13.559 -0.408 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.915 -14.895 -0.257 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.541 -15.338 0.737 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.175 -12.488 0.888 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.886 -15.614 2.375 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.552 -14.844 3.819 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.139 -11.621 2.680 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.690 -12.679 3.984 1.00 0.00 H new ATOM 234 N ARG A 17 -4.898 -9.728 -2.619 1.00 0.00 N ATOM 235 CA ARG A 17 -5.766 -8.637 -3.109 1.00 0.00 C ATOM 236 C ARG A 17 -5.359 -7.314 -2.459 1.00 0.00 C ATOM 237 O ARG A 17 -4.726 -7.327 -1.408 1.00 0.00 O ATOM 238 CB ARG A 17 -7.238 -8.968 -2.778 1.00 0.00 C ATOM 239 CG ARG A 17 -7.492 -9.090 -1.261 1.00 0.00 C ATOM 240 CD ARG A 17 -8.943 -9.415 -0.907 1.00 0.00 C ATOM 241 NE ARG A 17 -9.284 -10.810 -1.226 1.00 0.00 N ATOM 242 CZ ARG A 17 -9.051 -11.874 -0.477 1.00 0.00 C ATOM 243 NH1 ARG A 17 -8.379 -11.820 0.639 1.00 0.00 N ATOM 244 NH2 ARG A 17 -9.500 -13.040 -0.845 1.00 0.00 N ATOM 0 H ARG A 17 -4.514 -9.504 -1.701 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.655 -8.540 -4.189 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.883 -8.191 -3.189 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.515 -9.903 -3.265 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.845 -9.867 -0.854 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.210 -8.155 -0.778 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.107 -9.235 0.155 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.609 -8.745 -1.451 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.749 -10.973 -2.119 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -8.007 -10.929 0.968 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.225 -12.669 1.183 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.031 -13.132 -1.711 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.320 -13.861 -0.267 1.00 0.00 H new ATOM 258 N ASP A 18 -5.779 -6.173 -2.998 1.00 0.00 N ATOM 259 CA ASP A 18 -5.448 -4.862 -2.407 1.00 0.00 C ATOM 260 C ASP A 18 -6.131 -4.636 -1.043 1.00 0.00 C ATOM 261 O ASP A 18 -5.614 -3.901 -0.201 1.00 0.00 O ATOM 262 CB ASP A 18 -5.807 -3.724 -3.372 1.00 0.00 C ATOM 263 CG ASP A 18 -5.149 -3.899 -4.746 1.00 0.00 C ATOM 264 OD1 ASP A 18 -3.901 -3.820 -4.814 1.00 0.00 O ATOM 265 OD2 ASP A 18 -5.872 -4.122 -5.745 1.00 0.00 O ATOM 0 H ASP A 18 -6.349 -6.120 -3.842 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.372 -4.862 -2.234 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.889 -3.680 -3.493 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.496 -2.773 -2.941 1.00 0.00 H new ATOM 270 N SER A 19 -7.261 -5.310 -0.793 1.00 0.00 N ATOM 271 CA SER A 19 -8.026 -5.230 0.465 1.00 0.00 C ATOM 272 C SER A 19 -7.331 -5.922 1.650 1.00 0.00 C ATOM 273 O SER A 19 -7.703 -5.702 2.804 1.00 0.00 O ATOM 274 CB SER A 19 -9.420 -5.848 0.286 1.00 0.00 C ATOM 275 OG SER A 19 -10.070 -5.360 -0.877 1.00 0.00 O ATOM 0 H SER A 19 -7.681 -5.942 -1.474 1.00 0.00 H new ATOM 0 HA SER A 19 -8.099 -4.168 0.699 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.331 -6.933 0.224 1.00 0.00 H new ATOM 0 HB3 SER A 19 -10.030 -5.628 1.162 1.00 0.00 H new ATOM 0 HG SER A 19 -10.953 -5.777 -0.958 1.00 0.00 H new ATOM 281 N ASP A 20 -6.306 -6.739 1.385 1.00 0.00 N ATOM 282 CA ASP A 20 -5.425 -7.339 2.400 1.00 0.00 C ATOM 283 C ASP A 20 -4.465 -6.306 3.030 1.00 0.00 C ATOM 284 O ASP A 20 -3.921 -6.549 4.108 1.00 0.00 O ATOM 285 CB ASP A 20 -4.592 -8.462 1.752 1.00 0.00 C ATOM 286 CG ASP A 20 -5.343 -9.769 1.468 1.00 0.00 C ATOM 287 OD1 ASP A 20 -6.499 -9.978 1.911 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.751 -10.651 0.811 1.00 0.00 O ATOM 0 H ASP A 20 -6.057 -7.010 0.434 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.061 -7.732 3.193 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.182 -8.089 0.814 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.747 -8.684 2.404 1.00 0.00 H new ATOM 293 N CYS A 21 -4.252 -5.159 2.379 1.00 0.00 N ATOM 294 CA CYS A 21 -3.220 -4.177 2.719 1.00 0.00 C ATOM 295 C CYS A 21 -3.771 -2.912 3.420 1.00 0.00 C ATOM 296 O CYS A 21 -4.965 -2.607 3.298 1.00 0.00 O ATOM 297 CB CYS A 21 -2.489 -3.827 1.414 1.00 0.00 C ATOM 298 SG CYS A 21 -1.666 -5.235 0.623 1.00 0.00 S ATOM 0 H CYS A 21 -4.812 -4.880 1.574 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.540 -4.613 3.450 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.205 -3.399 0.713 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.747 -3.056 1.622 1.00 0.00 H new ATOM 303 N PRO A 22 -2.918 -2.146 4.140 1.00 0.00 N ATOM 304 CA PRO A 22 -3.311 -0.880 4.769 1.00 0.00 C ATOM 305 C PRO A 22 -3.574 0.237 3.741 1.00 0.00 C ATOM 306 O PRO A 22 -3.201 0.127 2.572 1.00 0.00 O ATOM 307 CB PRO A 22 -2.164 -0.535 5.728 1.00 0.00 C ATOM 308 CG PRO A 22 -0.949 -1.186 5.074 1.00 0.00 C ATOM 309 CD PRO A 22 -1.529 -2.459 4.463 1.00 0.00 C ATOM 0 HA PRO A 22 -4.259 -0.978 5.298 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.036 0.543 5.830 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.343 -0.931 6.728 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.504 -0.541 4.316 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.169 -1.407 5.802 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.976 -2.752 3.570 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.468 -3.292 5.163 1.00 0.00 H new ATOM 317 N GLY A 23 -4.198 1.332 4.195 1.00 0.00 N ATOM 318 CA GLY A 23 -4.755 2.449 3.411 1.00 0.00 C ATOM 319 C GLY A 23 -4.017 2.848 2.123 1.00 0.00 C ATOM 320 O GLY A 23 -4.586 2.782 1.033 1.00 0.00 O ATOM 0 H GLY A 23 -4.339 1.473 5.195 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.781 2.195 3.146 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.800 3.325 4.058 1.00 0.00 H new ATOM 324 N ALA A 24 -2.766 3.303 2.254 1.00 0.00 N ATOM 325 CA ALA A 24 -1.953 3.812 1.142 1.00 0.00 C ATOM 326 C ALA A 24 -1.230 2.717 0.326 1.00 0.00 C ATOM 327 O ALA A 24 -0.697 2.995 -0.752 1.00 0.00 O ATOM 328 CB ALA A 24 -0.954 4.825 1.713 1.00 0.00 C ATOM 0 H ALA A 24 -2.281 3.329 3.151 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.627 4.282 0.426 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.336 5.220 0.907 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.496 5.642 2.188 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.319 4.334 2.450 1.00 0.00 H new ATOM 334 N CYS A 25 -1.193 1.475 0.819 1.00 0.00 N ATOM 335 CA CYS A 25 -0.656 0.333 0.082 1.00 0.00 C ATOM 336 C CYS A 25 -1.633 -0.221 -0.978 1.00 0.00 C ATOM 337 O CYS A 25 -2.846 -0.001 -0.957 1.00 0.00 O ATOM 338 CB CYS A 25 -0.265 -0.809 1.043 1.00 0.00 C ATOM 339 SG CYS A 25 1.337 -0.774 1.893 1.00 0.00 S ATOM 0 H CYS A 25 -1.538 1.235 1.748 1.00 0.00 H new ATOM 0 HA CYS A 25 0.225 0.708 -0.438 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.037 -0.865 1.810 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.310 -1.739 0.476 1.00 0.00 H new ATOM 344 N ILE A 26 -1.056 -1.031 -1.862 1.00 0.00 N ATOM 345 CA ILE A 26 -1.666 -1.933 -2.843 1.00 0.00 C ATOM 346 C ILE A 26 -1.002 -3.313 -2.687 1.00 0.00 C ATOM 347 O ILE A 26 0.076 -3.420 -2.093 1.00 0.00 O ATOM 348 CB ILE A 26 -1.480 -1.397 -4.281 1.00 0.00 C ATOM 349 CG1 ILE A 26 -0.009 -1.032 -4.583 1.00 0.00 C ATOM 350 CG2 ILE A 26 -2.397 -0.189 -4.531 1.00 0.00 C ATOM 351 CD1 ILE A 26 0.359 -1.160 -6.066 1.00 0.00 C ATOM 0 H ILE A 26 -0.039 -1.078 -1.916 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.739 -2.006 -2.666 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.760 -2.201 -4.962 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.178 -0.009 -4.257 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.645 -1.678 -3.997 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.251 0.174 -5.548 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.437 -0.488 -4.398 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.154 0.605 -3.824 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.405 -0.889 -6.206 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.204 -2.189 -6.392 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.271 -0.494 -6.656 1.00 0.00 H new ATOM 363 N CYS A 27 -1.605 -4.366 -3.233 1.00 0.00 N ATOM 364 CA CYS A 27 -0.997 -5.693 -3.305 1.00 0.00 C ATOM 365 C CYS A 27 -0.191 -5.827 -4.603 1.00 0.00 C ATOM 366 O CYS A 27 -0.754 -5.940 -5.698 1.00 0.00 O ATOM 367 CB CYS A 27 -2.081 -6.759 -3.170 1.00 0.00 C ATOM 368 SG CYS A 27 -1.435 -8.442 -3.030 1.00 0.00 S ATOM 0 H CYS A 27 -2.538 -4.322 -3.642 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.298 -5.835 -2.481 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.687 -6.538 -2.292 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.742 -6.704 -4.035 1.00 0.00 H new ATOM 373 N ARG A 28 1.137 -5.724 -4.488 1.00 0.00 N ATOM 374 CA ARG A 28 2.068 -5.600 -5.620 1.00 0.00 C ATOM 375 C ARG A 28 2.391 -6.965 -6.246 1.00 0.00 C ATOM 376 O ARG A 28 2.003 -8.020 -5.739 1.00 0.00 O ATOM 377 CB ARG A 28 3.322 -4.817 -5.170 1.00 0.00 C ATOM 378 CG ARG A 28 2.910 -3.508 -4.471 1.00 0.00 C ATOM 379 CD ARG A 28 3.865 -2.328 -4.652 1.00 0.00 C ATOM 380 NE ARG A 28 5.201 -2.569 -4.082 1.00 0.00 N ATOM 381 CZ ARG A 28 6.139 -1.657 -3.903 1.00 0.00 C ATOM 382 NH1 ARG A 28 5.924 -0.386 -4.104 1.00 0.00 N ATOM 383 NH2 ARG A 28 7.327 -2.008 -3.505 1.00 0.00 N ATOM 0 H ARG A 28 1.608 -5.724 -3.583 1.00 0.00 H new ATOM 0 HA ARG A 28 1.593 -5.030 -6.418 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.917 -5.428 -4.492 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.950 -4.595 -6.033 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.927 -3.215 -4.840 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.805 -3.705 -3.404 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.965 -2.110 -5.715 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.432 -1.444 -4.184 1.00 0.00 H new ATOM 0 HE ARG A 28 5.421 -3.524 -3.801 1.00 0.00 H new ATOM 0 HH11 ARG A 28 5.005 -0.066 -4.410 1.00 0.00 H new ATOM 0 HH12 ARG A 28 6.675 0.288 -3.955 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.537 -2.991 -3.330 1.00 0.00 H new ATOM 0 HH22 ARG A 28 8.049 -1.300 -3.368 1.00 0.00 H new ATOM 397 N GLY A 29 3.119 -6.947 -7.362 1.00 0.00 N ATOM 398 CA GLY A 29 3.374 -8.119 -8.218 1.00 0.00 C ATOM 399 C GLY A 29 4.293 -9.175 -7.587 1.00 0.00 C ATOM 400 O GLY A 29 4.326 -10.324 -8.037 1.00 0.00 O ATOM 0 H GLY A 29 3.562 -6.097 -7.710 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.421 -8.586 -8.468 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.818 -7.781 -9.154 1.00 0.00 H new ATOM 404 N ASN A 30 5.012 -8.802 -6.527 1.00 0.00 N ATOM 405 CA ASN A 30 5.816 -9.699 -5.689 1.00 0.00 C ATOM 406 C ASN A 30 4.990 -10.549 -4.691 1.00 0.00 C ATOM 407 O ASN A 30 5.545 -11.451 -4.059 1.00 0.00 O ATOM 408 CB ASN A 30 6.897 -8.868 -4.967 1.00 0.00 C ATOM 409 CG ASN A 30 6.374 -7.960 -3.862 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.199 -7.636 -3.775 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.238 -7.514 -2.981 1.00 0.00 N ATOM 0 H ASN A 30 5.053 -7.832 -6.215 1.00 0.00 H new ATOM 0 HA ASN A 30 6.280 -10.432 -6.349 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.633 -9.549 -4.540 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.418 -8.257 -5.704 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.928 -6.900 -2.228 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.220 -7.781 -3.049 1.00 0.00 H new ATOM 418 N GLY A 31 3.685 -10.283 -4.534 1.00 0.00 N ATOM 419 CA GLY A 31 2.794 -10.987 -3.600 1.00 0.00 C ATOM 420 C GLY A 31 2.731 -10.391 -2.186 1.00 0.00 C ATOM 421 O GLY A 31 2.287 -11.065 -1.256 1.00 0.00 O ATOM 0 H GLY A 31 3.208 -9.555 -5.066 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.788 -10.996 -4.019 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.118 -12.025 -3.526 1.00 0.00 H new ATOM 425 N TYR A 32 3.176 -9.143 -2.002 1.00 0.00 N ATOM 426 CA TYR A 32 3.174 -8.417 -0.724 1.00 0.00 C ATOM 427 C TYR A 32 2.582 -7.004 -0.864 1.00 0.00 C ATOM 428 O TYR A 32 2.484 -6.443 -1.962 1.00 0.00 O ATOM 429 CB TYR A 32 4.610 -8.293 -0.205 1.00 0.00 C ATOM 430 CG TYR A 32 5.321 -9.554 0.256 1.00 0.00 C ATOM 431 CD1 TYR A 32 5.943 -10.409 -0.673 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.473 -9.792 1.633 1.00 0.00 C ATOM 433 CE1 TYR A 32 6.711 -11.502 -0.227 1.00 0.00 C ATOM 434 CE2 TYR A 32 6.270 -10.859 2.087 1.00 0.00 C ATOM 435 CZ TYR A 32 6.886 -11.722 1.157 1.00 0.00 C ATOM 436 OH TYR A 32 7.644 -12.761 1.605 1.00 0.00 O ATOM 0 H TYR A 32 3.562 -8.589 -2.767 1.00 0.00 H new ATOM 0 HA TYR A 32 2.554 -8.983 -0.028 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.211 -7.842 -0.995 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.602 -7.592 0.629 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.831 -10.226 -1.732 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.975 -9.152 2.347 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.166 -12.171 -0.943 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.410 -11.017 3.146 1.00 0.00 H new ATOM 0 HH TYR A 32 8.051 -12.522 2.464 1.00 0.00 H new ATOM 446 N CYS A 33 2.209 -6.405 0.267 1.00 0.00 N ATOM 447 CA CYS A 33 1.770 -5.015 0.341 1.00 0.00 C ATOM 448 C CYS A 33 2.927 -4.024 0.098 1.00 0.00 C ATOM 449 O CYS A 33 4.059 -4.251 0.533 1.00 0.00 O ATOM 450 CB CYS A 33 1.128 -4.788 1.715 1.00 0.00 C ATOM 451 SG CYS A 33 -0.320 -5.835 2.031 1.00 0.00 S ATOM 0 H CYS A 33 2.204 -6.880 1.170 1.00 0.00 H new ATOM 0 HA CYS A 33 1.043 -4.829 -0.450 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.873 -4.972 2.489 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.833 -3.742 1.799 1.00 0.00 H new ATOM 456 N GLY A 34 2.642 -2.892 -0.553 1.00 0.00 N ATOM 457 CA GLY A 34 3.593 -1.788 -0.757 1.00 0.00 C ATOM 458 C GLY A 34 2.962 -0.555 -1.412 1.00 0.00 C ATOM 459 O GLY A 34 1.803 -0.593 -1.820 1.00 0.00 O ATOM 0 H GLY A 34 1.725 -2.711 -0.962 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.018 -1.502 0.205 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.417 -2.138 -1.378 1.00 0.00 H new TER 463 GLY A 34