USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 185 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 1 ASP N :NH3+ -129:sc= -1.6 (180deg=-4.26!) USER MOD Single : A 4 TYR OH : rot -54:sc= -3.34! USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 11 HIS : no HD1:sc= -2.06 K(o=-2.1,f=-1.5) USER MOD Single : A 13 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -4.46! C(o=-4.5!,f=-6.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -6.048 -5.476 -3.590 1.00 1.00 N ATOM 2 CA ASP A 1 -7.125 -4.511 -3.952 1.00 1.00 C ATOM 3 C ASP A 1 -7.610 -3.730 -2.729 1.00 1.00 C ATOM 4 O ASP A 1 -7.513 -2.503 -2.691 1.00 1.00 O ATOM 5 CB ASP A 1 -8.291 -5.276 -4.590 1.00 1.00 C ATOM 6 CG ASP A 1 -8.594 -4.796 -5.996 1.00 1.00 C ATOM 7 OD1 ASP A 1 -7.717 -4.939 -6.875 1.00 1.00 O ATOM 8 OD2 ASP A 1 -9.709 -4.280 -6.219 1.00 1.00 O ATOM 0 H1 ASP A 1 -5.237 -5.347 -4.228 1.00 1.00 H new ATOM 0 H2 ASP A 1 -5.747 -5.308 -2.609 1.00 1.00 H new ATOM 0 H3 ASP A 1 -6.408 -6.448 -3.680 1.00 1.00 H new ATOM 0 HA ASP A 1 -6.722 -3.789 -4.663 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -8.054 -6.340 -4.615 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -9.180 -5.162 -3.970 1.00 1.00 H new ATOM 15 N PRO A 2 -8.141 -4.430 -1.709 1.00 1.00 N ATOM 16 CA PRO A 2 -8.638 -3.785 -0.491 1.00 1.00 C ATOM 17 C PRO A 2 -7.511 -3.220 0.364 1.00 1.00 C ATOM 18 O PRO A 2 -7.658 -2.168 0.981 1.00 1.00 O ATOM 19 CB PRO A 2 -9.357 -4.916 0.246 1.00 1.00 C ATOM 20 CG PRO A 2 -8.699 -6.162 -0.236 1.00 1.00 C ATOM 21 CD PRO A 2 -8.297 -5.897 -1.662 1.00 1.00 C ATOM 0 HA PRO A 2 -9.280 -2.933 -0.714 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -9.259 -4.809 1.326 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -10.424 -4.919 0.021 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -7.830 -6.405 0.375 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -9.380 -7.011 -0.174 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -7.369 -6.408 -1.919 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -9.056 -6.243 -2.364 1.00 1.00 H new ATOM 29 N CYS A 3 -6.380 -3.919 0.386 1.00 1.00 N ATOM 30 CA CYS A 3 -5.221 -3.480 1.158 1.00 1.00 C ATOM 31 C CYS A 3 -4.903 -2.020 0.861 1.00 1.00 C ATOM 32 O CYS A 3 -5.017 -1.146 1.729 1.00 1.00 O ATOM 33 CB CYS A 3 -4.011 -4.353 0.820 1.00 1.00 C ATOM 34 SG CYS A 3 -2.532 -4.021 1.830 1.00 1.00 S ATOM 0 H CYS A 3 -6.241 -4.792 -0.122 1.00 1.00 H new ATOM 0 HA CYS A 3 -5.452 -3.578 2.219 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.290 -5.400 0.940 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -3.758 -4.209 -0.230 1.00 1.00 H new ATOM 39 N TYR A 4 -4.521 -1.756 -0.383 1.00 1.00 N ATOM 40 CA TYR A 4 -4.207 -0.405 -0.801 1.00 1.00 C ATOM 41 C TYR A 4 -5.350 0.524 -0.451 1.00 1.00 C ATOM 42 O TYR A 4 -5.170 1.495 0.272 1.00 1.00 O ATOM 43 CB TYR A 4 -3.951 -0.354 -2.298 1.00 1.00 C ATOM 44 CG TYR A 4 -3.262 0.921 -2.727 1.00 1.00 C ATOM 45 CD1 TYR A 4 -2.193 1.428 -1.998 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.688 1.625 -3.846 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.567 2.600 -2.372 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.066 2.799 -4.225 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.007 3.281 -3.485 1.00 1.00 C ATOM 50 OH TYR A 4 -1.390 4.450 -3.861 1.00 1.00 O ATOM 0 H TYR A 4 -4.423 -2.461 -1.114 1.00 1.00 H new ATOM 0 HA TYR A 4 -3.306 -0.085 -0.279 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -3.339 -1.208 -2.587 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -4.899 -0.447 -2.828 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -1.846 0.896 -1.124 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -4.517 1.250 -4.428 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -0.737 2.981 -1.795 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.408 3.337 -5.097 1.00 1.00 H new ATOM 0 HH TYR A 4 -1.376 5.071 -3.103 1.00 1.00 H new ATOM 60 N GLU A 5 -6.534 0.206 -0.963 1.00 1.00 N ATOM 61 CA GLU A 5 -7.724 1.012 -0.698 1.00 1.00 C ATOM 62 C GLU A 5 -7.797 1.396 0.776 1.00 1.00 C ATOM 63 O GLU A 5 -8.067 2.549 1.117 1.00 1.00 O ATOM 64 CB GLU A 5 -8.988 0.254 -1.111 1.00 1.00 C ATOM 65 CG GLU A 5 -9.582 0.734 -2.425 1.00 1.00 C ATOM 66 CD GLU A 5 -8.793 0.257 -3.630 1.00 1.00 C ATOM 67 OE1 GLU A 5 -7.615 0.651 -3.761 1.00 1.00 O ATOM 68 OE2 GLU A 5 -9.353 -0.511 -4.439 1.00 1.00 O ATOM 0 H GLU A 5 -6.697 -0.603 -1.563 1.00 1.00 H new ATOM 0 HA GLU A 5 -7.656 1.925 -1.290 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -8.755 -0.808 -1.193 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -9.736 0.356 -0.325 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -10.610 0.381 -2.505 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -9.618 1.823 -2.427 1.00 1.00 H new ATOM 75 N VAL A 6 -7.525 0.430 1.648 1.00 1.00 N ATOM 76 CA VAL A 6 -7.536 0.684 3.081 1.00 1.00 C ATOM 77 C VAL A 6 -6.534 1.776 3.406 1.00 1.00 C ATOM 78 O VAL A 6 -6.839 2.725 4.128 1.00 1.00 O ATOM 79 CB VAL A 6 -7.205 -0.584 3.896 1.00 1.00 C ATOM 80 CG1 VAL A 6 -7.172 -0.276 5.386 1.00 1.00 C ATOM 81 CG2 VAL A 6 -8.210 -1.689 3.598 1.00 1.00 C ATOM 0 H VAL A 6 -7.296 -0.529 1.388 1.00 1.00 H new ATOM 0 HA VAL A 6 -8.542 0.999 3.357 1.00 1.00 H new ATOM 0 HB VAL A 6 -6.215 -0.931 3.600 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -6.937 -1.185 5.940 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -6.410 0.478 5.585 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -8.145 0.100 5.702 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -7.960 -2.575 4.182 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -9.212 -1.351 3.862 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -8.178 -1.933 2.536 1.00 1.00 H new ATOM 91 N CYS A 7 -5.343 1.649 2.837 1.00 1.00 N ATOM 92 CA CYS A 7 -4.302 2.648 3.039 1.00 1.00 C ATOM 93 C CYS A 7 -4.748 3.977 2.458 1.00 1.00 C ATOM 94 O CYS A 7 -4.837 4.976 3.163 1.00 1.00 O ATOM 95 CB CYS A 7 -2.999 2.214 2.374 1.00 1.00 C ATOM 96 SG CYS A 7 -1.505 2.932 3.130 1.00 1.00 S ATOM 0 H CYS A 7 -5.074 0.870 2.236 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.129 2.754 4.110 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.927 1.127 2.414 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.030 2.493 1.321 1.00 1.00 H new ATOM 101 N LEU A 8 -5.043 3.975 1.160 1.00 1.00 N ATOM 102 CA LEU A 8 -5.502 5.176 0.472 1.00 1.00 C ATOM 103 C LEU A 8 -6.535 5.903 1.324 1.00 1.00 C ATOM 104 O LEU A 8 -6.609 7.132 1.319 1.00 1.00 O ATOM 105 CB LEU A 8 -6.099 4.811 -0.888 1.00 1.00 C ATOM 106 CG LEU A 8 -5.141 4.941 -2.073 1.00 1.00 C ATOM 107 CD1 LEU A 8 -5.860 4.636 -3.379 1.00 1.00 C ATOM 108 CD2 LEU A 8 -4.530 6.334 -2.114 1.00 1.00 C ATOM 0 H LEU A 8 -4.971 3.151 0.563 1.00 1.00 H new ATOM 0 HA LEU A 8 -4.650 5.837 0.312 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.461 3.784 -0.845 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -6.965 5.447 -1.070 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.338 4.215 -1.946 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.162 4.734 -4.210 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.250 3.619 -3.351 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.684 5.337 -3.513 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -3.851 6.409 -2.963 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.322 7.076 -2.216 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -3.979 6.517 -1.192 1.00 1.00 H new ATOM 120 N GLN A 9 -7.322 5.128 2.068 1.00 1.00 N ATOM 121 CA GLN A 9 -8.336 5.693 2.940 1.00 1.00 C ATOM 122 C GLN A 9 -7.695 6.294 4.186 1.00 1.00 C ATOM 123 O GLN A 9 -7.566 7.513 4.303 1.00 1.00 O ATOM 124 CB GLN A 9 -9.353 4.622 3.338 1.00 1.00 C ATOM 125 CG GLN A 9 -10.319 4.255 2.223 1.00 1.00 C ATOM 126 CD GLN A 9 -11.721 4.775 2.470 1.00 1.00 C ATOM 127 OE1 GLN A 9 -12.036 5.921 2.151 1.00 1.00 O ATOM 128 NE2 GLN A 9 -12.572 3.932 3.044 1.00 1.00 N ATOM 0 H GLN A 9 -7.273 4.109 2.081 1.00 1.00 H new ATOM 0 HA GLN A 9 -8.853 6.484 2.397 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -8.819 3.726 3.654 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.922 4.975 4.198 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -9.948 4.656 1.280 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -10.351 3.171 2.118 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -12.268 2.990 3.292 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -13.529 4.226 3.237 1.00 1.00 H new ATOM 137 N GLN A 10 -7.291 5.428 5.111 1.00 1.00 N ATOM 138 CA GLN A 10 -6.654 5.862 6.354 1.00 1.00 C ATOM 139 C GLN A 10 -5.231 6.377 6.135 1.00 1.00 C ATOM 140 O GLN A 10 -4.456 6.494 7.085 1.00 1.00 O ATOM 141 CB GLN A 10 -6.643 4.721 7.371 1.00 1.00 C ATOM 142 CG GLN A 10 -7.989 4.031 7.526 1.00 1.00 C ATOM 143 CD GLN A 10 -7.946 2.891 8.524 1.00 1.00 C ATOM 144 OE1 GLN A 10 -7.362 3.012 9.600 1.00 1.00 O ATOM 145 NE2 GLN A 10 -8.567 1.771 8.170 1.00 1.00 N ATOM 0 H GLN A 10 -7.393 4.417 5.024 1.00 1.00 H new ATOM 0 HA GLN A 10 -7.245 6.693 6.739 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -5.899 3.984 7.070 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -6.331 5.112 8.339 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -8.733 4.761 7.845 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -8.312 3.649 6.557 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -9.039 1.713 7.268 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -8.571 0.969 8.800 1.00 1.00 H new ATOM 154 N HIS A 11 -4.879 6.658 4.889 1.00 1.00 N ATOM 155 CA HIS A 11 -3.545 7.129 4.563 1.00 1.00 C ATOM 156 C HIS A 11 -3.479 7.654 3.131 1.00 1.00 C ATOM 157 O HIS A 11 -4.501 7.794 2.460 1.00 1.00 O ATOM 158 CB HIS A 11 -2.555 5.981 4.731 1.00 1.00 C ATOM 159 CG HIS A 11 -1.956 5.893 6.099 1.00 1.00 C ATOM 160 ND1 HIS A 11 -1.031 6.797 6.579 1.00 1.00 N ATOM 161 CD2 HIS A 11 -2.158 4.998 7.092 1.00 1.00 C ATOM 162 CE1 HIS A 11 -0.689 6.459 7.809 1.00 1.00 C ATOM 163 NE2 HIS A 11 -1.359 5.371 8.145 1.00 1.00 N ATOM 0 H HIS A 11 -5.502 6.567 4.087 1.00 1.00 H new ATOM 0 HA HIS A 11 -3.292 7.948 5.237 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -3.061 5.042 4.505 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -1.754 6.095 4.001 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -2.824 4.148 7.063 1.00 1.00 H new ATOM 0 HE1 HIS A 11 0.019 6.983 8.434 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -1.294 4.887 9.040 1.00 1.00 H new ATOM 172 N GLY A 12 -2.263 7.935 2.670 1.00 1.00 N ATOM 173 CA GLY A 12 -2.067 8.429 1.321 1.00 1.00 C ATOM 174 C GLY A 12 -0.754 7.953 0.730 1.00 1.00 C ATOM 175 O GLY A 12 0.028 8.749 0.211 1.00 1.00 O ATOM 0 H GLY A 12 -1.406 7.828 3.212 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -2.891 8.097 0.689 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -2.089 9.519 1.327 1.00 1.00 H new ATOM 179 N ASN A 13 -0.509 6.648 0.823 1.00 1.00 N ATOM 180 CA ASN A 13 0.723 6.056 0.309 1.00 1.00 C ATOM 181 C ASN A 13 0.491 5.357 -1.026 1.00 1.00 C ATOM 182 O ASN A 13 -0.641 5.234 -1.491 1.00 1.00 O ATOM 183 CB ASN A 13 1.281 5.052 1.314 1.00 1.00 C ATOM 184 CG ASN A 13 2.069 5.719 2.424 1.00 1.00 C ATOM 185 OD1 ASN A 13 2.089 6.944 2.537 1.00 1.00 O ATOM 186 ND2 ASN A 13 2.725 4.912 3.251 1.00 1.00 N ATOM 0 H ASN A 13 -1.149 5.979 1.251 1.00 1.00 H new ATOM 0 HA ASN A 13 1.439 6.864 0.156 1.00 1.00 H new ATOM 0 HB2 ASN A 13 0.459 4.482 1.748 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.923 4.341 0.794 1.00 1.00 H new ATOM 0 HD21 ASN A 13 3.273 5.303 4.017 1.00 1.00 H new ATOM 0 HD22 ASN A 13 2.680 3.901 3.120 1.00 1.00 H new ATOM 193 N VAL A 14 1.581 4.888 -1.626 1.00 1.00 N ATOM 194 CA VAL A 14 1.517 4.188 -2.897 1.00 1.00 C ATOM 195 C VAL A 14 2.473 2.994 -2.906 1.00 1.00 C ATOM 196 O VAL A 14 2.105 1.903 -2.473 1.00 1.00 O ATOM 197 CB VAL A 14 1.825 5.129 -4.078 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.809 4.372 -5.399 1.00 1.00 C ATOM 199 CG2 VAL A 14 0.842 6.294 -4.106 1.00 1.00 C ATOM 0 H VAL A 14 2.523 4.983 -1.246 1.00 1.00 H new ATOM 0 HA VAL A 14 0.497 3.822 -3.018 1.00 1.00 H new ATOM 0 HB VAL A 14 2.828 5.532 -3.938 1.00 1.00 H new ATOM 0 HG11 VAL A 14 2.029 5.060 -6.215 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.561 3.584 -5.376 1.00 1.00 H new ATOM 0 HG13 VAL A 14 0.825 3.930 -5.553 1.00 1.00 H new ATOM 0 HG21 VAL A 14 1.076 6.947 -4.947 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.173 5.911 -4.215 1.00 1.00 H new ATOM 0 HG23 VAL A 14 0.919 6.858 -3.176 1.00 1.00 H new ATOM 209 N LYS A 15 3.696 3.198 -3.387 1.00 1.00 N ATOM 210 CA LYS A 15 4.680 2.125 -3.428 1.00 1.00 C ATOM 211 C LYS A 15 5.049 1.681 -2.019 1.00 1.00 C ATOM 212 O LYS A 15 5.397 0.522 -1.792 1.00 1.00 O ATOM 213 CB LYS A 15 5.932 2.576 -4.183 1.00 1.00 C ATOM 214 CG LYS A 15 5.642 3.145 -5.562 1.00 1.00 C ATOM 215 CD LYS A 15 5.840 4.653 -5.598 1.00 1.00 C ATOM 216 CE LYS A 15 5.332 5.251 -6.901 1.00 1.00 C ATOM 217 NZ LYS A 15 6.326 5.107 -8.001 1.00 1.00 N ATOM 0 H LYS A 15 4.026 4.092 -3.751 1.00 1.00 H new ATOM 0 HA LYS A 15 4.239 1.278 -3.954 1.00 1.00 H new ATOM 0 HB2 LYS A 15 6.451 3.329 -3.591 1.00 1.00 H new ATOM 0 HB3 LYS A 15 6.609 1.728 -4.285 1.00 1.00 H new ATOM 0 HG2 LYS A 15 6.296 2.674 -6.296 1.00 1.00 H new ATOM 0 HG3 LYS A 15 4.618 2.905 -5.847 1.00 1.00 H new ATOM 0 HD2 LYS A 15 5.316 5.110 -4.758 1.00 1.00 H new ATOM 0 HD3 LYS A 15 6.898 4.885 -5.478 1.00 1.00 H new ATOM 0 HE2 LYS A 15 4.401 4.762 -7.187 1.00 1.00 H new ATOM 0 HE3 LYS A 15 5.105 6.307 -6.752 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 5.943 5.527 -8.872 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 7.206 5.595 -7.740 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 6.524 4.098 -8.160 1.00 1.00 H new ATOM 231 N GLU A 16 4.966 2.610 -1.072 1.00 1.00 N ATOM 232 CA GLU A 16 5.287 2.312 0.317 1.00 1.00 C ATOM 233 C GLU A 16 4.290 1.314 0.897 1.00 1.00 C ATOM 234 O GLU A 16 4.673 0.246 1.372 1.00 1.00 O ATOM 235 CB GLU A 16 5.287 3.594 1.151 1.00 1.00 C ATOM 236 CG GLU A 16 6.640 4.283 1.208 1.00 1.00 C ATOM 237 CD GLU A 16 6.899 4.951 2.544 1.00 1.00 C ATOM 238 OE1 GLU A 16 7.041 4.227 3.552 1.00 1.00 O ATOM 239 OE2 GLU A 16 6.957 6.199 2.584 1.00 1.00 O ATOM 0 H GLU A 16 4.679 3.574 -1.242 1.00 1.00 H new ATOM 0 HA GLU A 16 6.283 1.869 0.349 1.00 1.00 H new ATOM 0 HB2 GLU A 16 4.553 4.286 0.738 1.00 1.00 H new ATOM 0 HB3 GLU A 16 4.966 3.357 2.165 1.00 1.00 H new ATOM 0 HG2 GLU A 16 7.424 3.552 1.014 1.00 1.00 H new ATOM 0 HG3 GLU A 16 6.697 5.029 0.416 1.00 1.00 H new ATOM 246 N CYS A 17 3.009 1.668 0.850 1.00 1.00 N ATOM 247 CA CYS A 17 1.962 0.800 1.372 1.00 1.00 C ATOM 248 C CYS A 17 1.783 -0.433 0.495 1.00 1.00 C ATOM 249 O CYS A 17 1.598 -1.540 1.000 1.00 1.00 O ATOM 250 CB CYS A 17 0.642 1.561 1.473 1.00 1.00 C ATOM 251 SG CYS A 17 -0.168 1.408 3.099 1.00 1.00 S ATOM 0 H CYS A 17 2.673 2.547 0.457 1.00 1.00 H new ATOM 0 HA CYS A 17 2.264 0.473 2.367 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.824 2.615 1.265 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.037 1.197 0.703 1.00 1.00 H new ATOM 256 N GLU A 18 1.839 -0.241 -0.819 1.00 1.00 N ATOM 257 CA GLU A 18 1.684 -1.343 -1.752 1.00 1.00 C ATOM 258 C GLU A 18 2.709 -2.432 -1.466 1.00 1.00 C ATOM 259 O GLU A 18 2.362 -3.595 -1.262 1.00 1.00 O ATOM 260 CB GLU A 18 1.851 -0.837 -3.180 1.00 1.00 C ATOM 261 CG GLU A 18 0.578 -0.265 -3.775 1.00 1.00 C ATOM 262 CD GLU A 18 0.425 -0.590 -5.249 1.00 1.00 C ATOM 263 OE1 GLU A 18 0.290 -1.786 -5.581 1.00 1.00 O ATOM 264 OE2 GLU A 18 0.440 0.351 -6.069 1.00 1.00 O ATOM 0 H GLU A 18 1.990 0.667 -1.258 1.00 1.00 H new ATOM 0 HA GLU A 18 0.686 -1.764 -1.632 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.626 -0.071 -3.197 1.00 1.00 H new ATOM 0 HB3 GLU A 18 2.199 -1.657 -3.808 1.00 1.00 H new ATOM 0 HG2 GLU A 18 -0.281 -0.656 -3.230 1.00 1.00 H new ATOM 0 HG3 GLU A 18 0.574 0.817 -3.643 1.00 1.00 H new ATOM 271 N GLU A 19 3.973 -2.036 -1.452 1.00 1.00 N ATOM 272 CA GLU A 19 5.066 -2.965 -1.190 1.00 1.00 C ATOM 273 C GLU A 19 5.071 -3.416 0.269 1.00 1.00 C ATOM 274 O GLU A 19 5.480 -4.534 0.579 1.00 1.00 O ATOM 275 CB GLU A 19 6.408 -2.315 -1.538 1.00 1.00 C ATOM 276 CG GLU A 19 6.637 -2.157 -3.032 1.00 1.00 C ATOM 277 CD GLU A 19 8.029 -2.584 -3.457 1.00 1.00 C ATOM 278 OE1 GLU A 19 9.009 -2.095 -2.854 1.00 1.00 O ATOM 279 OE2 GLU A 19 8.140 -3.406 -4.390 1.00 1.00 O ATOM 0 H GLU A 19 4.269 -1.074 -1.619 1.00 1.00 H new ATOM 0 HA GLU A 19 4.917 -3.843 -1.818 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.461 -1.334 -1.065 1.00 1.00 H new ATOM 0 HB3 GLU A 19 7.214 -2.916 -1.117 1.00 1.00 H new ATOM 0 HG2 GLU A 19 5.898 -2.748 -3.574 1.00 1.00 H new ATOM 0 HG3 GLU A 19 6.479 -1.115 -3.312 1.00 1.00 H new ATOM 286 N ALA A 20 4.623 -2.537 1.161 1.00 1.00 N ATOM 287 CA ALA A 20 4.587 -2.847 2.587 1.00 1.00 C ATOM 288 C ALA A 20 3.305 -3.568 2.986 1.00 1.00 C ATOM 289 O ALA A 20 3.152 -3.974 4.136 1.00 1.00 O ATOM 290 CB ALA A 20 4.755 -1.576 3.407 1.00 1.00 C ATOM 0 H ALA A 20 4.281 -1.606 0.922 1.00 1.00 H new ATOM 0 HA ALA A 20 5.417 -3.522 2.794 1.00 1.00 H new ATOM 0 HB1 ALA A 20 4.726 -1.821 4.469 1.00 1.00 H new ATOM 0 HB2 ALA A 20 5.712 -1.112 3.168 1.00 1.00 H new ATOM 0 HB3 ALA A 20 3.947 -0.883 3.173 1.00 1.00 H new ATOM 296 N CYS A 21 2.389 -3.745 2.040 1.00 1.00 N ATOM 297 CA CYS A 21 1.139 -4.439 2.331 1.00 1.00 C ATOM 298 C CYS A 21 1.433 -5.775 2.997 1.00 1.00 C ATOM 299 O CYS A 21 0.775 -6.167 3.961 1.00 1.00 O ATOM 300 CB CYS A 21 0.337 -4.661 1.049 1.00 1.00 C ATOM 301 SG CYS A 21 -1.255 -5.511 1.308 1.00 1.00 S ATOM 0 H CYS A 21 2.485 -3.422 1.077 1.00 1.00 H new ATOM 0 HA CYS A 21 0.547 -3.822 3.007 1.00 1.00 H new ATOM 0 HB2 CYS A 21 0.150 -3.696 0.578 1.00 1.00 H new ATOM 0 HB3 CYS A 21 0.939 -5.244 0.352 1.00 1.00 H new ATOM 306 N LYS A 22 2.436 -6.463 2.467 1.00 1.00 N ATOM 307 CA LYS A 22 2.849 -7.751 2.985 1.00 1.00 C ATOM 308 C LYS A 22 4.291 -7.698 3.490 1.00 1.00 C ATOM 309 O LYS A 22 5.022 -8.682 3.390 1.00 1.00 O ATOM 310 CB LYS A 22 2.716 -8.816 1.894 1.00 1.00 C ATOM 311 CG LYS A 22 2.758 -8.263 0.477 1.00 1.00 C ATOM 312 CD LYS A 22 2.990 -9.364 -0.544 1.00 1.00 C ATOM 313 CE LYS A 22 1.692 -9.781 -1.219 1.00 1.00 C ATOM 314 NZ LYS A 22 1.932 -10.407 -2.547 1.00 1.00 N ATOM 0 H LYS A 22 2.982 -6.141 1.668 1.00 1.00 H new ATOM 0 HA LYS A 22 2.202 -8.009 3.823 1.00 1.00 H new ATOM 0 HB2 LYS A 22 3.519 -9.544 2.012 1.00 1.00 H new ATOM 0 HB3 LYS A 22 1.777 -9.351 2.036 1.00 1.00 H new ATOM 0 HG2 LYS A 22 1.820 -7.753 0.257 1.00 1.00 H new ATOM 0 HG3 LYS A 22 3.551 -7.520 0.399 1.00 1.00 H new ATOM 0 HD2 LYS A 22 3.699 -9.020 -1.297 1.00 1.00 H new ATOM 0 HD3 LYS A 22 3.440 -10.227 -0.054 1.00 1.00 H new ATOM 0 HE2 LYS A 22 1.159 -10.483 -0.578 1.00 1.00 H new ATOM 0 HE3 LYS A 22 1.049 -8.909 -1.340 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 1.022 -10.677 -2.973 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 2.418 -9.729 -3.168 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 2.524 -11.254 -2.430 1.00 1.00 H new ATOM 328 N HIS A 23 4.689 -6.535 4.030 1.00 1.00 N ATOM 329 CA HIS A 23 6.035 -6.314 4.560 1.00 1.00 C ATOM 330 C HIS A 23 6.865 -7.601 4.621 1.00 1.00 C ATOM 331 O HIS A 23 6.534 -8.526 5.364 1.00 1.00 O ATOM 332 CB HIS A 23 5.947 -5.699 5.956 1.00 1.00 C ATOM 333 CG HIS A 23 4.651 -5.013 6.261 1.00 1.00 C ATOM 334 ND1 HIS A 23 3.448 -5.679 6.358 1.00 1.00 N ATOM 335 CD2 HIS A 23 4.378 -3.709 6.500 1.00 1.00 C ATOM 336 CE1 HIS A 23 2.491 -4.815 6.646 1.00 1.00 C ATOM 337 NE2 HIS A 23 3.029 -3.613 6.737 1.00 1.00 N ATOM 0 H HIS A 23 4.080 -5.721 4.109 1.00 1.00 H new ATOM 0 HA HIS A 23 6.540 -5.633 3.875 1.00 1.00 H new ATOM 0 HB2 HIS A 23 6.108 -6.485 6.694 1.00 1.00 H new ATOM 0 HB3 HIS A 23 6.758 -4.980 6.073 1.00 1.00 H new ATOM 0 HD2 HIS A 23 5.089 -2.896 6.504 1.00 1.00 H new ATOM 0 HE1 HIS A 23 1.446 -5.052 6.784 1.00 1.00 H new ATOM 0 HE2 HIS A 23 2.524 -2.752 6.949 1.00 1.00 H new ATOM 346 N PRO A 24 7.958 -7.677 3.840 1.00 1.00 N ATOM 347 CA PRO A 24 8.827 -8.845 3.810 1.00 1.00 C ATOM 348 C PRO A 24 9.919 -8.775 4.870 1.00 1.00 C ATOM 349 O PRO A 24 9.809 -8.030 5.844 1.00 1.00 O ATOM 350 CB PRO A 24 9.425 -8.768 2.409 1.00 1.00 C ATOM 351 CG PRO A 24 9.530 -7.307 2.126 1.00 1.00 C ATOM 352 CD PRO A 24 8.440 -6.629 2.920 1.00 1.00 C ATOM 0 HA PRO A 24 8.297 -9.774 4.019 1.00 1.00 H new ATOM 0 HB2 PRO A 24 10.401 -9.251 2.367 1.00 1.00 H new ATOM 0 HB3 PRO A 24 8.790 -9.269 1.678 1.00 1.00 H new ATOM 0 HG2 PRO A 24 10.511 -6.927 2.413 1.00 1.00 H new ATOM 0 HG3 PRO A 24 9.411 -7.110 1.060 1.00 1.00 H new ATOM 0 HD2 PRO A 24 8.822 -5.766 3.465 1.00 1.00 H new ATOM 0 HD3 PRO A 24 7.641 -6.269 2.272 1.00 1.00 H new ATOM 360 N VAL A 25 10.969 -9.556 4.669 1.00 1.00 N ATOM 361 CA VAL A 25 12.092 -9.598 5.599 1.00 1.00 C ATOM 362 C VAL A 25 12.566 -8.192 5.965 1.00 1.00 C ATOM 363 O VAL A 25 13.085 -7.966 7.058 1.00 1.00 O ATOM 364 CB VAL A 25 13.274 -10.394 5.014 1.00 1.00 C ATOM 365 CG1 VAL A 25 13.790 -9.738 3.742 1.00 1.00 C ATOM 366 CG2 VAL A 25 14.388 -10.534 6.042 1.00 1.00 C ATOM 0 H VAL A 25 11.069 -10.175 3.864 1.00 1.00 H new ATOM 0 HA VAL A 25 11.736 -10.098 6.500 1.00 1.00 H new ATOM 0 HB VAL A 25 12.920 -11.393 4.759 1.00 1.00 H new ATOM 0 HG11 VAL A 25 14.624 -10.317 3.347 1.00 1.00 H new ATOM 0 HG12 VAL A 25 12.991 -9.701 3.002 1.00 1.00 H new ATOM 0 HG13 VAL A 25 14.125 -8.725 3.965 1.00 1.00 H new ATOM 0 HG21 VAL A 25 15.213 -11.099 5.609 1.00 1.00 H new ATOM 0 HG22 VAL A 25 14.740 -9.545 6.334 1.00 1.00 H new ATOM 0 HG23 VAL A 25 14.010 -11.059 6.919 1.00 1.00 H new ATOM 376 N GLU A 26 12.383 -7.252 5.043 1.00 1.00 N ATOM 377 CA GLU A 26 12.791 -5.870 5.268 1.00 1.00 C ATOM 378 C GLU A 26 12.229 -4.953 4.186 1.00 1.00 C ATOM 379 O GLU A 26 11.233 -4.254 4.463 1.00 1.00 O ATOM 380 CB GLU A 26 14.316 -5.765 5.302 1.00 1.00 C ATOM 381 CG GLU A 26 14.829 -4.627 6.170 1.00 1.00 C ATOM 382 CD GLU A 26 14.895 -5.001 7.638 1.00 1.00 C ATOM 383 OE1 GLU A 26 15.885 -5.643 8.045 1.00 1.00 O ATOM 384 OE2 GLU A 26 13.954 -4.648 8.382 1.00 1.00 O ATOM 385 OXT GLU A 26 12.793 -4.942 3.071 1.00 1.00 O ATOM 0 H GLU A 26 11.955 -7.422 4.133 1.00 1.00 H new ATOM 0 HA GLU A 26 12.391 -5.552 6.231 1.00 1.00 H new ATOM 0 HB2 GLU A 26 14.728 -6.705 5.669 1.00 1.00 H new ATOM 0 HB3 GLU A 26 14.685 -5.630 4.285 1.00 1.00 H new ATOM 0 HG2 GLU A 26 15.821 -4.333 5.828 1.00 1.00 H new ATOM 0 HG3 GLU A 26 14.180 -3.760 6.048 1.00 1.00 H new TER 392 GLU A 26