USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=4 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc=-0.00108 USER MOD Single : A 14 GLN : amide:sc= -0.246 K(o=-0.25,f=-4.3!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 20:sc= -0.253 USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=-0.0023) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0397 USER MOD ----------------------------------------------------------------- ATOM 25 N CYS A 2 3.262 9.009 -0.710 1.00 0.00 N ATOM 26 CA CYS A 2 2.709 7.702 -0.240 1.00 0.00 C ATOM 27 C CYS A 2 1.573 7.239 -1.160 1.00 0.00 C ATOM 28 O CYS A 2 1.133 7.964 -2.034 1.00 0.00 O ATOM 29 CB CYS A 2 2.187 7.967 1.176 1.00 0.00 C ATOM 30 SG CYS A 2 0.631 8.894 1.096 1.00 0.00 S ATOM 0 HA CYS A 2 3.462 6.914 -0.250 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.032 7.023 1.698 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.926 8.529 1.746 1.00 0.00 H new ATOM 35 N LEU A 3 1.096 6.035 -0.963 1.00 0.00 N ATOM 36 CA LEU A 3 -0.016 5.518 -1.820 1.00 0.00 C ATOM 37 C LEU A 3 -1.373 5.861 -1.192 1.00 0.00 C ATOM 38 O LEU A 3 -1.489 5.961 0.016 1.00 0.00 O ATOM 39 CB LEU A 3 0.186 4.000 -1.871 1.00 0.00 C ATOM 40 CG LEU A 3 1.497 3.675 -2.596 1.00 0.00 C ATOM 41 CD1 LEU A 3 1.782 2.175 -2.485 1.00 0.00 C ATOM 42 CD2 LEU A 3 1.381 4.065 -4.074 1.00 0.00 C ATOM 0 H LEU A 3 1.428 5.389 -0.247 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.006 5.961 -2.816 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.208 3.593 -0.860 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.651 3.530 -2.386 1.00 0.00 H new ATOM 0 HG LEU A 3 2.311 4.236 -2.138 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.714 1.943 -3.000 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.869 1.898 -1.434 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.966 1.615 -2.941 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.315 3.833 -4.586 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.566 3.507 -4.535 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.180 5.133 -4.154 1.00 0.00 H new ATOM 54 N PRO A 4 -2.363 6.034 -2.037 1.00 0.00 N ATOM 55 CA PRO A 4 -3.727 6.372 -1.554 1.00 0.00 C ATOM 56 C PRO A 4 -4.388 5.159 -0.883 1.00 0.00 C ATOM 57 O PRO A 4 -3.971 4.032 -1.087 1.00 0.00 O ATOM 58 CB PRO A 4 -4.474 6.764 -2.827 1.00 0.00 C ATOM 59 CG PRO A 4 -3.748 6.061 -3.930 1.00 0.00 C ATOM 60 CD PRO A 4 -2.309 5.931 -3.502 1.00 0.00 C ATOM 0 HA PRO A 4 -3.725 7.163 -0.804 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.519 6.457 -2.783 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.465 7.844 -2.974 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.185 5.080 -4.114 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.824 6.624 -4.861 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.882 4.980 -3.820 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.691 6.718 -3.935 1.00 0.00 H new ATOM 68 N PRO A 5 -5.408 5.431 -0.102 1.00 0.00 N ATOM 69 CA PRO A 5 -6.140 4.351 0.604 1.00 0.00 C ATOM 70 C PRO A 5 -7.023 3.573 -0.383 1.00 0.00 C ATOM 71 O PRO A 5 -7.962 4.107 -0.945 1.00 0.00 O ATOM 72 CB PRO A 5 -6.990 5.099 1.627 1.00 0.00 C ATOM 73 CG PRO A 5 -7.169 6.471 1.057 1.00 0.00 C ATOM 74 CD PRO A 5 -5.965 6.759 0.195 1.00 0.00 C ATOM 0 HA PRO A 5 -5.481 3.616 1.067 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.951 4.606 1.777 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.496 5.137 2.598 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -8.085 6.526 0.469 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.257 7.210 1.854 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.245 7.286 -0.717 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.242 7.386 0.717 1.00 0.00 H new ATOM 82 N GLY A 6 -6.720 2.318 -0.600 1.00 0.00 N ATOM 83 CA GLY A 6 -7.524 1.495 -1.551 1.00 0.00 C ATOM 84 C GLY A 6 -6.587 0.707 -2.472 1.00 0.00 C ATOM 85 O GLY A 6 -6.885 -0.407 -2.859 1.00 0.00 O ATOM 0 H GLY A 6 -5.945 1.826 -0.156 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -8.168 0.810 -1.000 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -8.175 2.138 -2.143 1.00 0.00 H new ATOM 89 N LYS A 7 -5.457 1.275 -2.823 1.00 0.00 N ATOM 90 CA LYS A 7 -4.493 0.558 -3.721 1.00 0.00 C ATOM 91 C LYS A 7 -4.057 -0.771 -3.086 1.00 0.00 C ATOM 92 O LYS A 7 -3.854 -0.844 -1.890 1.00 0.00 O ATOM 93 CB LYS A 7 -3.294 1.502 -3.859 1.00 0.00 C ATOM 94 CG LYS A 7 -3.631 2.623 -4.845 1.00 0.00 C ATOM 95 CD LYS A 7 -3.201 2.212 -6.257 1.00 0.00 C ATOM 96 CE LYS A 7 -2.419 3.356 -6.911 1.00 0.00 C ATOM 97 NZ LYS A 7 -3.456 4.239 -7.521 1.00 0.00 N ATOM 0 H LYS A 7 -5.160 2.205 -2.527 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.937 0.318 -4.687 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.037 1.924 -2.887 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.421 0.949 -4.207 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.701 2.829 -4.825 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.124 3.543 -4.553 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.584 1.315 -6.213 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.077 1.967 -6.858 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.824 3.897 -6.176 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.728 2.980 -7.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.994 5.046 -7.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.002 3.699 -8.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.095 4.588 -6.778 1.00 0.00 H new ATOM 111 N PRO A 8 -3.928 -1.779 -3.914 1.00 0.00 N ATOM 112 CA PRO A 8 -3.513 -3.122 -3.424 1.00 0.00 C ATOM 113 C PRO A 8 -2.028 -3.126 -3.043 1.00 0.00 C ATOM 114 O PRO A 8 -1.200 -2.570 -3.739 1.00 0.00 O ATOM 115 CB PRO A 8 -3.768 -4.035 -4.620 1.00 0.00 C ATOM 116 CG PRO A 8 -3.704 -3.138 -5.815 1.00 0.00 C ATOM 117 CD PRO A 8 -4.150 -1.770 -5.367 1.00 0.00 C ATOM 0 HA PRO A 8 -4.054 -3.434 -2.530 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.019 -4.825 -4.680 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.740 -4.522 -4.544 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.691 -3.101 -6.215 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.348 -3.511 -6.612 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.573 -0.983 -5.854 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.198 -1.593 -5.609 1.00 0.00 H new ATOM 125 N CYS A 9 -1.689 -3.749 -1.941 1.00 0.00 N ATOM 126 CA CYS A 9 -0.257 -3.794 -1.511 1.00 0.00 C ATOM 127 C CYS A 9 0.133 -5.219 -1.099 1.00 0.00 C ATOM 128 O CYS A 9 -0.713 -6.060 -0.855 1.00 0.00 O ATOM 129 CB CYS A 9 -0.170 -2.840 -0.316 1.00 0.00 C ATOM 130 SG CYS A 9 -0.688 -3.688 1.201 1.00 0.00 S ATOM 0 H CYS A 9 -2.342 -4.228 -1.321 1.00 0.00 H new ATOM 0 HA CYS A 9 0.423 -3.504 -2.312 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.851 -2.475 -0.207 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.803 -1.970 -0.489 1.00 0.00 H new ATOM 135 N TYR A 10 1.411 -5.490 -1.020 1.00 0.00 N ATOM 136 CA TYR A 10 1.870 -6.857 -0.621 1.00 0.00 C ATOM 137 C TYR A 10 2.192 -6.889 0.879 1.00 0.00 C ATOM 138 O TYR A 10 2.302 -5.862 1.521 1.00 0.00 O ATOM 139 CB TYR A 10 3.134 -7.110 -1.449 1.00 0.00 C ATOM 140 CG TYR A 10 2.757 -7.783 -2.748 1.00 0.00 C ATOM 141 CD1 TYR A 10 1.932 -7.123 -3.669 1.00 0.00 C ATOM 142 CD2 TYR A 10 3.229 -9.072 -3.029 1.00 0.00 C ATOM 143 CE1 TYR A 10 1.582 -7.751 -4.870 1.00 0.00 C ATOM 144 CE2 TYR A 10 2.879 -9.698 -4.231 1.00 0.00 C ATOM 145 CZ TYR A 10 2.056 -9.038 -5.152 1.00 0.00 C ATOM 146 OH TYR A 10 1.708 -9.656 -6.335 1.00 0.00 O ATOM 0 H TYR A 10 2.158 -4.823 -1.215 1.00 0.00 H new ATOM 0 HA TYR A 10 1.109 -7.617 -0.799 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.645 -6.168 -1.650 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.829 -7.737 -0.890 1.00 0.00 H new ATOM 0 HD1 TYR A 10 1.566 -6.130 -3.452 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.863 -9.582 -2.319 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.946 -7.243 -5.580 1.00 0.00 H new ATOM 0 HE2 TYR A 10 3.244 -10.691 -4.448 1.00 0.00 H new ATOM 0 HH TYR A 10 2.122 -10.544 -6.374 1.00 0.00 H new ATOM 156 N GLY A 11 2.347 -8.064 1.437 1.00 0.00 N ATOM 157 CA GLY A 11 2.663 -8.170 2.894 1.00 0.00 C ATOM 158 C GLY A 11 4.046 -7.571 3.161 1.00 0.00 C ATOM 159 O GLY A 11 4.182 -6.600 3.882 1.00 0.00 O ATOM 0 H GLY A 11 2.268 -8.954 0.946 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.908 -7.645 3.480 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.640 -9.214 3.207 1.00 0.00 H new ATOM 163 N ALA A 12 5.071 -8.142 2.580 1.00 0.00 N ATOM 164 CA ALA A 12 6.451 -7.611 2.789 1.00 0.00 C ATOM 165 C ALA A 12 7.224 -7.597 1.460 1.00 0.00 C ATOM 166 O ALA A 12 8.411 -7.866 1.421 1.00 0.00 O ATOM 167 CB ALA A 12 7.098 -8.579 3.783 1.00 0.00 C ATOM 0 H ALA A 12 5.010 -8.956 1.968 1.00 0.00 H new ATOM 0 HA ALA A 12 6.450 -6.586 3.161 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.119 -8.259 3.991 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.524 -8.586 4.710 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.112 -9.582 3.357 1.00 0.00 H new ATOM 173 N THR A 13 6.560 -7.283 0.372 1.00 0.00 N ATOM 174 CA THR A 13 7.253 -7.250 -0.952 1.00 0.00 C ATOM 175 C THR A 13 6.824 -6.006 -1.744 1.00 0.00 C ATOM 176 O THR A 13 6.080 -6.094 -2.702 1.00 0.00 O ATOM 177 CB THR A 13 6.820 -8.531 -1.675 1.00 0.00 C ATOM 178 OG1 THR A 13 7.031 -9.657 -0.832 1.00 0.00 O ATOM 179 CG2 THR A 13 7.638 -8.693 -2.959 1.00 0.00 C ATOM 0 H THR A 13 5.568 -7.048 0.346 1.00 0.00 H new ATOM 0 HA THR A 13 8.337 -7.200 -0.845 1.00 0.00 H new ATOM 0 HB THR A 13 5.761 -8.463 -1.923 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.751 -10.472 -1.299 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.331 -9.603 -3.474 1.00 0.00 H new ATOM 0 HG22 THR A 13 7.469 -7.834 -3.609 1.00 0.00 H new ATOM 0 HG23 THR A 13 8.697 -8.757 -2.710 1.00 0.00 H new ATOM 187 N GLN A 14 7.294 -4.853 -1.348 1.00 0.00 N ATOM 188 CA GLN A 14 6.928 -3.599 -2.074 1.00 0.00 C ATOM 189 C GLN A 14 7.888 -2.466 -1.685 1.00 0.00 C ATOM 190 O GLN A 14 8.103 -2.196 -0.519 1.00 0.00 O ATOM 191 CB GLN A 14 5.488 -3.272 -1.646 1.00 0.00 C ATOM 192 CG GLN A 14 5.348 -3.366 -0.123 1.00 0.00 C ATOM 193 CD GLN A 14 4.033 -2.714 0.308 1.00 0.00 C ATOM 194 OE1 GLN A 14 2.997 -3.348 0.294 1.00 0.00 O ATOM 195 NE2 GLN A 14 4.027 -1.467 0.694 1.00 0.00 N ATOM 0 H GLN A 14 7.917 -4.724 -0.551 1.00 0.00 H new ATOM 0 HA GLN A 14 6.999 -3.718 -3.155 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.221 -2.270 -1.981 1.00 0.00 H new ATOM 0 HB3 GLN A 14 4.794 -3.963 -2.125 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.369 -4.409 0.191 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.189 -2.870 0.362 1.00 0.00 H new ATOM 0 HE21 GLN A 14 4.896 -0.933 0.707 1.00 0.00 H new ATOM 0 HE22 GLN A 14 3.153 -1.027 0.983 1.00 0.00 H new ATOM 204 N LYS A 15 8.470 -1.807 -2.656 1.00 0.00 N ATOM 205 CA LYS A 15 9.420 -0.689 -2.350 1.00 0.00 C ATOM 206 C LYS A 15 8.686 0.661 -2.290 1.00 0.00 C ATOM 207 O LYS A 15 9.278 1.704 -2.491 1.00 0.00 O ATOM 208 CB LYS A 15 10.441 -0.708 -3.495 1.00 0.00 C ATOM 209 CG LYS A 15 11.718 -1.417 -3.026 1.00 0.00 C ATOM 210 CD LYS A 15 12.389 -2.107 -4.216 1.00 0.00 C ATOM 211 CE LYS A 15 11.892 -3.552 -4.318 1.00 0.00 C ATOM 212 NZ LYS A 15 12.059 -3.922 -5.754 1.00 0.00 N ATOM 0 H LYS A 15 8.329 -1.994 -3.649 1.00 0.00 H new ATOM 0 HA LYS A 15 9.896 -0.816 -1.378 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.024 -1.222 -4.361 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.671 0.310 -3.809 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.402 -0.697 -2.577 1.00 0.00 H new ATOM 0 HG3 LYS A 15 11.477 -2.150 -2.256 1.00 0.00 H new ATOM 0 HD2 LYS A 15 12.164 -1.568 -5.136 1.00 0.00 H new ATOM 0 HD3 LYS A 15 13.472 -2.092 -4.095 1.00 0.00 H new ATOM 0 HE2 LYS A 15 12.468 -4.213 -3.671 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.850 -3.633 -4.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 11.738 -4.901 -5.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 11.493 -3.281 -6.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 13.062 -3.843 -6.018 1.00 0.00 H new ATOM 226 N ILE A 16 7.406 0.646 -2.010 1.00 0.00 N ATOM 227 CA ILE A 16 6.633 1.924 -1.928 1.00 0.00 C ATOM 228 C ILE A 16 5.933 2.036 -0.563 1.00 0.00 C ATOM 229 O ILE A 16 5.226 1.136 -0.151 1.00 0.00 O ATOM 230 CB ILE A 16 5.617 1.859 -3.082 1.00 0.00 C ATOM 231 CG1 ILE A 16 4.774 3.143 -3.107 1.00 0.00 C ATOM 232 CG2 ILE A 16 4.689 0.651 -2.913 1.00 0.00 C ATOM 233 CD1 ILE A 16 5.648 4.339 -3.499 1.00 0.00 C ATOM 0 H ILE A 16 6.862 -0.199 -1.834 1.00 0.00 H new ATOM 0 HA ILE A 16 7.272 2.803 -2.016 1.00 0.00 H new ATOM 0 HB ILE A 16 6.165 1.759 -4.019 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.953 3.035 -3.816 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.328 3.314 -2.127 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.977 0.621 -3.738 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.280 -0.265 -2.910 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.149 0.736 -1.970 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.041 5.244 -3.514 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.453 4.454 -2.774 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.072 4.171 -4.489 1.00 0.00 H new ATOM 245 N PRO A 17 6.169 3.143 0.103 1.00 0.00 N ATOM 246 CA PRO A 17 5.568 3.379 1.442 1.00 0.00 C ATOM 247 C PRO A 17 4.084 3.756 1.323 1.00 0.00 C ATOM 248 O PRO A 17 3.727 4.701 0.645 1.00 0.00 O ATOM 249 CB PRO A 17 6.371 4.552 1.993 1.00 0.00 C ATOM 250 CG PRO A 17 6.883 5.276 0.785 1.00 0.00 C ATOM 251 CD PRO A 17 7.013 4.267 -0.324 1.00 0.00 C ATOM 0 HA PRO A 17 5.604 2.495 2.079 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.748 5.202 2.608 1.00 0.00 H new ATOM 0 HB3 PRO A 17 7.191 4.207 2.623 1.00 0.00 H new ATOM 0 HG2 PRO A 17 6.199 6.075 0.498 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.846 5.741 0.996 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.676 4.677 -1.276 1.00 0.00 H new ATOM 0 HD3 PRO A 17 8.049 3.957 -0.459 1.00 0.00 H new ATOM 259 N CYS A 18 3.224 3.031 1.992 1.00 0.00 N ATOM 260 CA CYS A 18 1.763 3.351 1.938 1.00 0.00 C ATOM 261 C CYS A 18 1.401 4.325 3.064 1.00 0.00 C ATOM 262 O CYS A 18 1.865 4.187 4.182 1.00 0.00 O ATOM 263 CB CYS A 18 1.046 2.015 2.142 1.00 0.00 C ATOM 264 SG CYS A 18 0.510 1.372 0.538 1.00 0.00 S ATOM 0 H CYS A 18 3.470 2.230 2.574 1.00 0.00 H new ATOM 0 HA CYS A 18 1.480 3.821 0.996 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.712 1.302 2.628 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.187 2.147 2.799 1.00 0.00 H new ATOM 269 N CYS A 19 0.574 5.302 2.782 1.00 0.00 N ATOM 270 CA CYS A 19 0.177 6.280 3.844 1.00 0.00 C ATOM 271 C CYS A 19 -0.481 5.548 5.020 1.00 0.00 C ATOM 272 O CYS A 19 -0.229 5.853 6.170 1.00 0.00 O ATOM 273 CB CYS A 19 -0.817 7.231 3.173 1.00 0.00 C ATOM 274 SG CYS A 19 -0.062 8.867 2.995 1.00 0.00 S ATOM 0 H CYS A 19 0.157 5.465 1.865 1.00 0.00 H new ATOM 0 HA CYS A 19 1.036 6.818 4.246 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.104 6.843 2.196 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.727 7.302 3.768 1.00 0.00 H new ATOM 279 N GLY A 20 -1.310 4.571 4.739 1.00 0.00 N ATOM 280 CA GLY A 20 -1.971 3.802 5.835 1.00 0.00 C ATOM 281 C GLY A 20 -1.156 2.536 6.115 1.00 0.00 C ATOM 282 O GLY A 20 0.049 2.591 6.274 1.00 0.00 O ATOM 0 H GLY A 20 -1.556 4.274 3.795 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.040 4.413 6.735 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.990 3.539 5.550 1.00 0.00 H new ATOM 286 N VAL A 21 -1.796 1.395 6.165 1.00 0.00 N ATOM 287 CA VAL A 21 -1.046 0.122 6.423 1.00 0.00 C ATOM 288 C VAL A 21 -1.481 -0.946 5.416 1.00 0.00 C ATOM 289 O VAL A 21 -2.403 -0.752 4.650 1.00 0.00 O ATOM 290 CB VAL A 21 -1.404 -0.323 7.850 1.00 0.00 C ATOM 291 CG1 VAL A 21 -0.240 -1.127 8.438 1.00 0.00 C ATOM 292 CG2 VAL A 21 -1.676 0.893 8.744 1.00 0.00 C ATOM 0 H VAL A 21 -2.802 1.287 6.039 1.00 0.00 H new ATOM 0 HA VAL A 21 0.029 0.268 6.319 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.303 -0.938 7.808 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.491 -1.444 9.450 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.054 -2.005 7.819 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.655 -0.505 8.464 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.928 0.556 9.750 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.786 1.522 8.784 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.508 1.467 8.335 1.00 0.00 H new ATOM 302 N CYS A 22 -0.824 -2.076 5.420 1.00 0.00 N ATOM 303 CA CYS A 22 -1.195 -3.164 4.466 1.00 0.00 C ATOM 304 C CYS A 22 -2.173 -4.141 5.123 1.00 0.00 C ATOM 305 O CYS A 22 -1.794 -4.969 5.931 1.00 0.00 O ATOM 306 CB CYS A 22 0.121 -3.867 4.116 1.00 0.00 C ATOM 307 SG CYS A 22 0.747 -3.223 2.544 1.00 0.00 S ATOM 0 H CYS A 22 -0.046 -2.293 6.043 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.691 -2.774 3.577 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.854 -3.705 4.906 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.037 -4.943 4.044 1.00 0.00 H new ATOM 312 N SER A 23 -3.430 -4.047 4.778 1.00 0.00 N ATOM 313 CA SER A 23 -4.451 -4.961 5.368 1.00 0.00 C ATOM 314 C SER A 23 -5.356 -5.509 4.263 1.00 0.00 C ATOM 315 O SER A 23 -5.753 -4.787 3.370 1.00 0.00 O ATOM 316 CB SER A 23 -5.253 -4.091 6.340 1.00 0.00 C ATOM 317 OG SER A 23 -5.815 -2.987 5.640 1.00 0.00 O ATOM 0 H SER A 23 -3.796 -3.371 4.108 1.00 0.00 H new ATOM 0 HA SER A 23 -4.002 -5.818 5.871 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.043 -4.681 6.804 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.607 -3.735 7.143 1.00 0.00 H new ATOM 0 HG SER A 23 -5.843 -3.188 4.681 1.00 0.00 H new ATOM 323 N HIS A 24 -5.682 -6.778 4.316 1.00 0.00 N ATOM 324 CA HIS A 24 -6.566 -7.388 3.266 1.00 0.00 C ATOM 325 C HIS A 24 -5.959 -7.186 1.868 1.00 0.00 C ATOM 326 O HIS A 24 -6.667 -6.984 0.896 1.00 0.00 O ATOM 327 CB HIS A 24 -7.913 -6.658 3.388 1.00 0.00 C ATOM 328 CG HIS A 24 -8.380 -6.679 4.821 1.00 0.00 C ATOM 329 ND1 HIS A 24 -8.404 -7.840 5.576 1.00 0.00 N ATOM 330 CD2 HIS A 24 -8.832 -5.682 5.649 1.00 0.00 C ATOM 331 CE1 HIS A 24 -8.857 -7.516 6.801 1.00 0.00 C ATOM 332 NE2 HIS A 24 -9.132 -6.214 6.899 1.00 0.00 N ATOM 0 H HIS A 24 -5.374 -7.423 5.044 1.00 0.00 H new ATOM 0 HA HIS A 24 -6.680 -8.463 3.405 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.811 -5.629 3.045 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.655 -7.136 2.748 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.938 -4.643 5.372 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -8.983 -8.224 7.607 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -9.486 -5.716 7.715 1.00 0.00 H new ATOM 340 N ASN A 25 -4.648 -7.248 1.765 1.00 0.00 N ATOM 341 CA ASN A 25 -3.964 -7.069 0.442 1.00 0.00 C ATOM 342 C ASN A 25 -4.229 -5.669 -0.143 1.00 0.00 C ATOM 343 O ASN A 25 -4.248 -5.486 -1.346 1.00 0.00 O ATOM 344 CB ASN A 25 -4.550 -8.161 -0.467 1.00 0.00 C ATOM 345 CG ASN A 25 -3.409 -8.912 -1.158 1.00 0.00 C ATOM 346 OD1 ASN A 25 -3.233 -10.096 -0.950 1.00 0.00 O ATOM 347 ND2 ASN A 25 -2.622 -8.269 -1.978 1.00 0.00 N ATOM 0 H ASN A 25 -4.019 -7.417 2.550 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.882 -7.154 0.538 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.153 -8.854 0.120 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.210 -7.715 -1.211 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.859 -8.761 -2.444 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.770 -7.275 -2.153 1.00 0.00 H new ATOM 354 N LYS A 26 -4.419 -4.680 0.698 1.00 0.00 N ATOM 355 CA LYS A 26 -4.667 -3.293 0.191 1.00 0.00 C ATOM 356 C LYS A 26 -4.272 -2.260 1.256 1.00 0.00 C ATOM 357 O LYS A 26 -4.359 -2.515 2.443 1.00 0.00 O ATOM 358 CB LYS A 26 -6.173 -3.220 -0.101 1.00 0.00 C ATOM 359 CG LYS A 26 -6.969 -3.653 1.132 1.00 0.00 C ATOM 360 CD LYS A 26 -8.420 -3.191 0.999 1.00 0.00 C ATOM 361 CE LYS A 26 -8.579 -1.823 1.665 1.00 0.00 C ATOM 362 NZ LYS A 26 -9.968 -1.389 1.335 1.00 0.00 N ATOM 0 H LYS A 26 -4.413 -4.774 1.714 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.077 -3.075 -0.699 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.448 -2.203 -0.382 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.419 -3.862 -0.946 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.931 -4.737 1.239 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.523 -3.228 2.032 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.699 -3.131 -0.053 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.088 -3.915 1.465 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.433 -1.890 2.743 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.844 -1.113 1.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.150 -0.457 1.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.076 -1.327 0.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.647 -2.080 1.713 1.00 0.00 H new ATOM 376 N CYS A 27 -3.840 -1.098 0.838 1.00 0.00 N ATOM 377 CA CYS A 27 -3.437 -0.049 1.824 1.00 0.00 C ATOM 378 C CYS A 27 -4.652 0.782 2.245 1.00 0.00 C ATOM 379 O CYS A 27 -5.386 1.283 1.417 1.00 0.00 O ATOM 380 CB CYS A 27 -2.414 0.822 1.090 1.00 0.00 C ATOM 381 SG CYS A 27 -0.835 -0.057 1.011 1.00 0.00 S ATOM 0 H CYS A 27 -3.749 -0.830 -0.142 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.021 -0.481 2.734 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.768 1.051 0.085 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.289 1.773 1.608 1.00 0.00 H new ATOM 386 N THR A 28 -4.870 0.927 3.527 1.00 0.00 N ATOM 387 CA THR A 28 -6.043 1.728 4.009 1.00 0.00 C ATOM 388 C THR A 28 -5.653 3.206 4.188 1.00 0.00 C ATOM 389 O THR A 28 -4.606 3.595 3.693 1.00 0.00 O ATOM 390 CB THR A 28 -6.433 1.097 5.355 1.00 0.00 C ATOM 391 OG1 THR A 28 -5.276 0.946 6.168 1.00 0.00 O ATOM 392 CG2 THR A 28 -7.075 -0.271 5.113 1.00 0.00 C ATOM 393 OXT THR A 28 -6.416 3.926 4.812 1.00 0.00 O ATOM 0 H THR A 28 -4.288 0.527 4.263 1.00 0.00 H new ATOM 0 HA THR A 28 -6.870 1.711 3.299 1.00 0.00 H new ATOM 0 HB THR A 28 -7.146 1.746 5.864 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.529 0.545 7.026 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.351 -0.717 6.068 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.966 -0.151 4.497 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.365 -0.920 4.601 1.00 0.00 H new