USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 172 hydrogens (26 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 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 8 HYP H : A 8 HYP N : A 7 PHE C :(H bumps) USER MOD NoAdj-H: A 18 HYP H : A 18 HYP N : A 17 LYS C :(H bumps) USER MOD NoAdj-H: A 22 CY3 H2 : A 22 CY3 N : A 21 CYS C :(H bumps) USER MOD Set 1.1: A 9 LYS NZ :NH3+ 169:sc= -0.0192 (180deg=-0.244) USER MOD Set 1.2: A 10 SER OG : rot -100:sc=-0.00851 USER MOD Single : A 1 PCA N :NH3+ 180:sc= -1.44 (180deg=-1.44) USER MOD Single : A 8 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ -159:sc= -2.17 (180deg=-3.1!) USER MOD Single : A 18 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -2.84 X(o=-2.8,f=-3.2) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -5.069 8.186 0.595 1.00 0.00 N HETATM 2 CA PCA A 1 -4.569 6.798 0.523 1.00 0.00 C HETATM 3 CB PCA A 1 -4.214 6.552 -0.955 1.00 0.00 C HETATM 4 CG PCA A 1 -4.155 7.920 -1.624 1.00 0.00 C HETATM 5 CD PCA A 1 -4.998 8.790 -0.732 1.00 0.00 C HETATM 6 OE PCA A 1 -5.531 9.826 -1.072 1.00 0.00 O HETATM 7 C PCA A 1 -3.373 6.583 1.463 1.00 0.00 C HETATM 8 O PCA A 1 -2.321 7.153 1.244 1.00 0.00 O HETATM 0 H2 PCA A 1 -5.876 8.298 -0.051 1.00 0.00 H new HETATM 0 HA PCA A 1 -5.319 6.082 0.858 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -3.258 6.037 -1.043 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -4.962 5.919 -1.433 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -3.132 8.289 -1.692 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -4.550 7.886 -2.640 1.00 0.00 H new ATOM 15 N ARG A 2 -3.593 5.770 2.467 1.00 0.00 N ATOM 16 CA ARG A 2 -2.531 5.457 3.469 1.00 0.00 C ATOM 17 C ARG A 2 -2.214 3.949 3.482 1.00 0.00 C ATOM 18 O ARG A 2 -2.187 3.315 4.518 1.00 0.00 O ATOM 19 CB ARG A 2 -2.987 5.926 4.908 1.00 0.00 C ATOM 20 CG ARG A 2 -4.348 5.328 5.390 1.00 0.00 C ATOM 21 CD ARG A 2 -5.581 6.041 4.783 1.00 0.00 C ATOM 22 NE ARG A 2 -5.597 7.448 5.309 1.00 0.00 N ATOM 23 CZ ARG A 2 -5.285 8.496 4.585 1.00 0.00 C ATOM 24 NH1 ARG A 2 -4.937 8.376 3.334 1.00 0.00 N ATOM 25 NH2 ARG A 2 -5.332 9.667 5.158 1.00 0.00 N ATOM 0 H ARG A 2 -4.483 5.301 2.636 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.626 5.995 3.187 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.213 5.655 5.626 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.061 7.013 4.914 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.384 4.270 5.130 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.400 5.391 6.477 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.526 6.040 3.694 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.498 5.519 5.057 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.865 7.596 6.282 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.904 7.453 2.900 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.698 9.205 2.789 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.605 9.745 6.138 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.096 10.505 4.626 1.00 0.00 H new ATOM 39 N LEU A 3 -1.977 3.418 2.309 1.00 0.00 N ATOM 40 CA LEU A 3 -1.652 1.962 2.166 1.00 0.00 C ATOM 41 C LEU A 3 -0.116 1.842 2.278 1.00 0.00 C ATOM 42 O LEU A 3 0.420 2.088 3.340 1.00 0.00 O ATOM 43 CB LEU A 3 -2.221 1.518 0.783 1.00 0.00 C ATOM 44 CG LEU A 3 -2.054 -0.009 0.505 1.00 0.00 C ATOM 45 CD1 LEU A 3 -2.831 -0.845 1.541 1.00 0.00 C ATOM 46 CD2 LEU A 3 -2.588 -0.329 -0.906 1.00 0.00 C ATOM 0 H LEU A 3 -1.995 3.937 1.431 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.089 1.316 2.928 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.279 1.775 0.734 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.720 2.080 -0.005 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.996 -0.261 0.577 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.699 -1.905 1.326 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.454 -0.628 2.540 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.890 -0.594 1.490 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.474 -1.395 -1.105 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.643 -0.060 -0.966 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.026 0.241 -1.646 1.00 0.00 H new ATOM 58 N CYS A 4 0.529 1.471 1.200 1.00 0.00 N ATOM 59 CA CYS A 4 2.013 1.309 1.110 1.00 0.00 C ATOM 60 C CYS A 4 2.817 2.300 1.957 1.00 0.00 C ATOM 61 O CYS A 4 3.610 1.915 2.793 1.00 0.00 O ATOM 62 CB CYS A 4 2.458 1.493 -0.336 1.00 0.00 C ATOM 63 SG CYS A 4 1.815 0.515 -1.716 1.00 0.00 S ATOM 0 H CYS A 4 0.052 1.261 0.323 1.00 0.00 H new ATOM 0 HA CYS A 4 2.213 0.308 1.493 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.266 2.537 -0.585 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.540 1.358 -0.343 1.00 0.00 H new ATOM 68 N CYS A 5 2.562 3.556 1.699 1.00 0.00 N ATOM 69 CA CYS A 5 3.278 4.638 2.429 1.00 0.00 C ATOM 70 C CYS A 5 2.667 4.877 3.813 1.00 0.00 C ATOM 71 O CYS A 5 3.383 5.124 4.765 1.00 0.00 O ATOM 72 CB CYS A 5 3.209 5.900 1.548 1.00 0.00 C ATOM 73 SG CYS A 5 4.334 7.284 1.875 1.00 0.00 S ATOM 0 H CYS A 5 1.884 3.878 1.009 1.00 0.00 H new ATOM 0 HA CYS A 5 4.317 4.359 2.607 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.369 5.587 0.516 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.191 6.285 1.610 1.00 0.00 H new ATOM 78 N GLY A 6 1.361 4.794 3.893 1.00 0.00 N ATOM 79 CA GLY A 6 0.666 5.011 5.199 1.00 0.00 C ATOM 80 C GLY A 6 1.171 4.039 6.270 1.00 0.00 C ATOM 81 O GLY A 6 1.227 4.378 7.436 1.00 0.00 O ATOM 0 H GLY A 6 0.745 4.585 3.107 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.826 6.037 5.532 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.408 4.883 5.067 1.00 0.00 H new ATOM 85 N PHE A 7 1.522 2.857 5.828 1.00 0.00 N ATOM 86 CA PHE A 7 2.033 1.810 6.755 1.00 0.00 C ATOM 87 C PHE A 7 2.833 0.695 6.043 1.00 0.00 C ATOM 88 O PHE A 7 2.503 0.268 4.948 1.00 0.00 O ATOM 89 CB PHE A 7 0.818 1.217 7.542 1.00 0.00 C ATOM 90 CG PHE A 7 -0.341 0.709 6.659 1.00 0.00 C ATOM 91 CD1 PHE A 7 -0.205 -0.390 5.832 1.00 0.00 C ATOM 92 CD2 PHE A 7 -1.562 1.360 6.703 1.00 0.00 C ATOM 93 CE1 PHE A 7 -1.265 -0.830 5.068 1.00 0.00 C ATOM 94 CE2 PHE A 7 -2.622 0.920 5.940 1.00 0.00 C ATOM 95 CZ PHE A 7 -2.476 -0.176 5.122 1.00 0.00 C ATOM 0 H PHE A 7 1.474 2.573 4.850 1.00 0.00 H new ATOM 0 HA PHE A 7 2.742 2.277 7.438 1.00 0.00 H new ATOM 0 HB2 PHE A 7 1.172 0.393 8.161 1.00 0.00 H new ATOM 0 HB3 PHE A 7 0.433 1.981 8.217 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.741 -0.909 5.784 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.685 2.222 7.342 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.145 -1.690 4.425 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.569 1.437 5.984 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.307 -0.522 4.525 1.00 0.00 H new HETATM 105 N HYP A 8 3.879 0.250 6.709 1.00 0.00 N HETATM 106 CA HYP A 8 4.888 -0.634 6.101 1.00 0.00 C HETATM 107 C HYP A 8 4.330 -2.022 5.763 1.00 0.00 C HETATM 108 O HYP A 8 5.029 -2.811 5.155 1.00 0.00 O HETATM 109 CB HYP A 8 6.023 -0.678 7.116 1.00 0.00 C HETATM 110 CG HYP A 8 5.334 -0.456 8.417 1.00 0.00 C HETATM 111 CD HYP A 8 4.229 0.527 8.122 1.00 0.00 C HETATM 112 OD1 HYP A 8 6.244 0.065 9.375 1.00 0.00 O HETATM 0 HD23 HYP A 8 4.562 1.556 8.258 1.00 0.00 H new HETATM 0 HD22 HYP A 8 3.375 0.379 8.782 1.00 0.00 H new HETATM 0 HG HYP A 8 4.940 -1.381 8.837 1.00 0.00 H new HETATM 0 HD1 HYP A 8 5.778 0.208 10.225 1.00 0.00 H new HETATM 0 HB3 HYP A 8 6.543 -1.636 7.095 1.00 0.00 H new HETATM 0 HB2 HYP A 8 6.768 0.093 6.919 1.00 0.00 H new HETATM 0 HA HYP A 8 5.229 -0.259 5.136 1.00 0.00 H new ATOM 120 N LYS A 9 3.104 -2.267 6.164 1.00 0.00 N ATOM 121 CA LYS A 9 2.481 -3.591 5.878 1.00 0.00 C ATOM 122 C LYS A 9 2.399 -3.765 4.359 1.00 0.00 C ATOM 123 O LYS A 9 2.622 -4.860 3.879 1.00 0.00 O ATOM 124 CB LYS A 9 1.066 -3.652 6.503 1.00 0.00 C ATOM 125 CG LYS A 9 0.420 -5.039 6.225 1.00 0.00 C ATOM 126 CD LYS A 9 -0.991 -5.148 6.862 1.00 0.00 C ATOM 127 CE LYS A 9 -1.949 -4.068 6.311 1.00 0.00 C ATOM 128 NZ LYS A 9 -2.053 -4.175 4.828 1.00 0.00 N ATOM 0 H LYS A 9 2.514 -1.609 6.674 1.00 0.00 H new ATOM 0 HA LYS A 9 3.080 -4.392 6.310 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.126 -3.479 7.577 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.442 -2.861 6.087 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.348 -5.199 5.149 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.061 -5.826 6.622 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.405 -6.137 6.664 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.911 -5.046 7.944 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.935 -4.184 6.761 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.588 -3.077 6.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.833 -3.575 4.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.162 -3.861 4.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.238 -5.164 4.563 1.00 0.00 H new ATOM 142 N SER A 10 2.091 -2.705 3.639 1.00 0.00 N ATOM 143 CA SER A 10 2.011 -2.863 2.157 1.00 0.00 C ATOM 144 C SER A 10 3.379 -2.635 1.478 1.00 0.00 C ATOM 145 O SER A 10 3.556 -3.057 0.354 1.00 0.00 O ATOM 146 CB SER A 10 0.931 -1.881 1.665 1.00 0.00 C ATOM 147 OG SER A 10 -0.271 -2.410 2.205 1.00 0.00 O ATOM 0 H SER A 10 1.899 -1.772 4.003 1.00 0.00 H new ATOM 0 HA SER A 10 1.738 -3.884 1.889 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.118 -0.868 2.020 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.896 -1.836 0.577 1.00 0.00 H new ATOM 0 HG SER A 10 -0.747 -2.913 1.512 1.00 0.00 H new ATOM 153 N CYS A 11 4.309 -1.994 2.155 1.00 0.00 N ATOM 154 CA CYS A 11 5.670 -1.742 1.555 1.00 0.00 C ATOM 155 C CYS A 11 6.445 -2.996 1.098 1.00 0.00 C ATOM 156 O CYS A 11 7.502 -2.870 0.508 1.00 0.00 O ATOM 157 CB CYS A 11 6.545 -0.968 2.570 1.00 0.00 C ATOM 158 SG CYS A 11 6.215 0.794 2.828 1.00 0.00 S ATOM 0 H CYS A 11 4.186 -1.632 3.101 1.00 0.00 H new ATOM 0 HA CYS A 11 5.472 -1.169 0.649 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.454 -1.467 3.535 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.584 -1.068 2.256 1.00 0.00 H new ATOM 163 N ARG A 12 5.916 -4.165 1.368 1.00 0.00 N ATOM 164 CA ARG A 12 6.609 -5.429 0.955 1.00 0.00 C ATOM 165 C ARG A 12 6.358 -5.683 -0.547 1.00 0.00 C ATOM 166 O ARG A 12 7.040 -6.474 -1.170 1.00 0.00 O ATOM 167 CB ARG A 12 6.046 -6.588 1.814 1.00 0.00 C ATOM 168 CG ARG A 12 6.729 -7.925 1.439 1.00 0.00 C ATOM 169 CD ARG A 12 6.182 -9.058 2.325 1.00 0.00 C ATOM 170 NE ARG A 12 6.807 -10.344 1.882 1.00 0.00 N ATOM 171 CZ ARG A 12 8.059 -10.639 2.133 1.00 0.00 C ATOM 172 NH1 ARG A 12 8.822 -9.812 2.795 1.00 0.00 N ATOM 173 NH2 ARG A 12 8.513 -11.782 1.699 1.00 0.00 N ATOM 0 H ARG A 12 5.032 -4.300 1.858 1.00 0.00 H new ATOM 0 HA ARG A 12 7.685 -5.353 1.110 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.206 -6.375 2.871 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.969 -6.669 1.665 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.549 -8.154 0.389 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.808 -7.841 1.566 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.412 -8.865 3.373 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.097 -9.115 2.242 1.00 0.00 H new ATOM 0 HE ARG A 12 6.238 -11.015 1.366 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.445 -8.923 3.124 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.795 -10.055 2.983 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.899 -12.412 1.183 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.482 -12.046 1.875 1.00 0.00 H new ATOM 187 N SER A 13 5.383 -4.991 -1.080 1.00 0.00 N ATOM 188 CA SER A 13 5.022 -5.130 -2.521 1.00 0.00 C ATOM 189 C SER A 13 5.986 -4.334 -3.412 1.00 0.00 C ATOM 190 O SER A 13 6.357 -3.223 -3.086 1.00 0.00 O ATOM 191 CB SER A 13 3.582 -4.623 -2.701 1.00 0.00 C ATOM 192 OG SER A 13 3.303 -4.784 -4.085 1.00 0.00 O ATOM 0 H SER A 13 4.811 -4.322 -0.565 1.00 0.00 H new ATOM 0 HA SER A 13 5.096 -6.176 -2.819 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.884 -5.194 -2.089 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.491 -3.580 -2.399 1.00 0.00 H new ATOM 0 HG SER A 13 2.391 -4.479 -4.272 1.00 0.00 H new ATOM 198 N ARG A 14 6.352 -4.946 -4.512 1.00 0.00 N ATOM 199 CA ARG A 14 7.287 -4.314 -5.501 1.00 0.00 C ATOM 200 C ARG A 14 6.695 -2.968 -5.952 1.00 0.00 C ATOM 201 O ARG A 14 7.405 -2.006 -6.169 1.00 0.00 O ATOM 202 CB ARG A 14 7.441 -5.288 -6.691 1.00 0.00 C ATOM 203 CG ARG A 14 8.422 -4.724 -7.749 1.00 0.00 C ATOM 204 CD ARG A 14 8.552 -5.720 -8.923 1.00 0.00 C ATOM 205 NE ARG A 14 7.210 -5.880 -9.570 1.00 0.00 N ATOM 206 CZ ARG A 14 7.050 -6.605 -10.651 1.00 0.00 C ATOM 207 NH1 ARG A 14 8.067 -7.216 -11.200 1.00 0.00 N ATOM 208 NH2 ARG A 14 5.850 -6.694 -11.155 1.00 0.00 N ATOM 0 H ARG A 14 6.035 -5.880 -4.773 1.00 0.00 H new ATOM 0 HA ARG A 14 8.268 -4.124 -5.065 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.803 -6.252 -6.332 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.468 -5.464 -7.150 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.064 -3.761 -8.114 1.00 0.00 H new ATOM 0 HG3 ARG A 14 9.399 -4.550 -7.297 1.00 0.00 H new ATOM 0 HD2 ARG A 14 9.280 -5.356 -9.648 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.915 -6.683 -8.563 1.00 0.00 H new ATOM 0 HE ARG A 14 6.401 -5.414 -9.160 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.996 -7.131 -10.788 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.931 -7.777 -12.041 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.072 -6.208 -10.709 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.690 -7.250 -11.995 1.00 0.00 H new ATOM 222 N GLN A 15 5.391 -2.970 -6.069 1.00 0.00 N ATOM 223 CA GLN A 15 4.632 -1.757 -6.494 1.00 0.00 C ATOM 224 C GLN A 15 4.715 -0.662 -5.414 1.00 0.00 C ATOM 225 O GLN A 15 4.681 0.512 -5.730 1.00 0.00 O ATOM 226 CB GLN A 15 3.173 -2.188 -6.740 1.00 0.00 C ATOM 227 CG GLN A 15 2.318 -0.991 -7.205 1.00 0.00 C ATOM 228 CD GLN A 15 0.884 -1.471 -7.457 1.00 0.00 C ATOM 229 OE1 GLN A 15 0.371 -1.394 -8.555 1.00 0.00 O ATOM 230 NE2 GLN A 15 0.202 -1.972 -6.461 1.00 0.00 N ATOM 0 H GLN A 15 4.807 -3.785 -5.882 1.00 0.00 H new ATOM 0 HA GLN A 15 5.056 -1.336 -7.406 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.144 -2.975 -7.493 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.754 -2.606 -5.825 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.325 -0.207 -6.448 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.736 -0.560 -8.115 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.626 -2.040 -5.536 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.754 -2.295 -6.609 1.00 0.00 H new ATOM 239 N CYS A 16 4.820 -1.081 -4.176 1.00 0.00 N ATOM 240 CA CYS A 16 4.909 -0.108 -3.043 1.00 0.00 C ATOM 241 C CYS A 16 6.304 0.485 -2.795 1.00 0.00 C ATOM 242 O CYS A 16 6.406 1.581 -2.279 1.00 0.00 O ATOM 243 CB CYS A 16 4.464 -0.767 -1.745 1.00 0.00 C ATOM 244 SG CYS A 16 2.743 -1.259 -1.495 1.00 0.00 S ATOM 0 H CYS A 16 4.848 -2.063 -3.900 1.00 0.00 H new ATOM 0 HA CYS A 16 4.256 0.711 -3.345 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.074 -1.661 -1.615 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.722 -0.084 -0.935 1.00 0.00 H new ATOM 249 N LYS A 17 7.336 -0.236 -3.152 1.00 0.00 N ATOM 250 CA LYS A 17 8.729 0.282 -2.938 1.00 0.00 C ATOM 251 C LYS A 17 8.982 1.694 -3.531 1.00 0.00 C ATOM 252 O LYS A 17 9.593 2.503 -2.863 1.00 0.00 O ATOM 253 CB LYS A 17 9.727 -0.730 -3.548 1.00 0.00 C ATOM 254 CG LYS A 17 9.566 -2.077 -2.814 1.00 0.00 C ATOM 255 CD LYS A 17 10.526 -3.129 -3.407 1.00 0.00 C ATOM 256 CE LYS A 17 10.349 -4.473 -2.666 1.00 0.00 C ATOM 257 NZ LYS A 17 8.945 -4.958 -2.786 1.00 0.00 N ATOM 0 H LYS A 17 7.279 -1.159 -3.582 1.00 0.00 H new ATOM 0 HA LYS A 17 8.869 0.387 -1.862 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.537 -0.854 -4.614 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.748 -0.363 -3.447 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.771 -1.946 -1.751 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.537 -2.425 -2.900 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.325 -3.260 -4.470 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.557 -2.786 -3.317 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.032 -5.215 -3.079 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.609 -4.351 -1.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.746 -5.636 -2.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.292 -4.152 -2.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.816 -5.424 -3.707 1.00 0.00 H new HETATM 271 N HYP A 18 8.532 1.980 -4.736 1.00 0.00 N HETATM 272 CA HYP A 18 8.642 3.341 -5.314 1.00 0.00 C HETATM 273 C HYP A 18 7.810 4.434 -4.592 1.00 0.00 C HETATM 274 O HYP A 18 7.617 5.491 -5.162 1.00 0.00 O HETATM 275 CB HYP A 18 8.243 3.155 -6.781 1.00 0.00 C HETATM 276 CG HYP A 18 7.327 1.985 -6.751 1.00 0.00 C HETATM 277 CD HYP A 18 7.883 1.068 -5.704 1.00 0.00 C HETATM 278 OD1 HYP A 18 7.293 1.332 -8.012 1.00 0.00 O HETATM 0 HD23 HYP A 18 8.598 0.364 -6.129 1.00 0.00 H new HETATM 0 HD22 HYP A 18 7.097 0.479 -5.232 1.00 0.00 H new HETATM 0 HG HYP A 18 6.304 2.287 -6.529 1.00 0.00 H new HETATM 0 HD1 HYP A 18 6.685 0.565 -7.967 1.00 0.00 H new HETATM 0 HB3 HYP A 18 7.747 4.042 -7.177 1.00 0.00 H new HETATM 0 HB2 HYP A 18 9.112 2.967 -7.412 1.00 0.00 H new HETATM 0 HA HYP A 18 9.653 3.730 -5.195 1.00 0.00 H new ATOM 286 N HIS A 19 7.351 4.166 -3.389 1.00 0.00 N ATOM 287 CA HIS A 19 6.542 5.192 -2.647 1.00 0.00 C ATOM 288 C HIS A 19 7.442 6.019 -1.730 1.00 0.00 C ATOM 289 O HIS A 19 8.448 5.540 -1.250 1.00 0.00 O ATOM 290 CB HIS A 19 5.453 4.482 -1.819 1.00 0.00 C ATOM 291 CG HIS A 19 4.424 3.835 -2.759 1.00 0.00 C ATOM 292 ND1 HIS A 19 3.153 3.819 -2.533 1.00 0.00 N ATOM 293 CD2 HIS A 19 4.554 3.170 -3.970 1.00 0.00 C ATOM 294 CE1 HIS A 19 2.540 3.210 -3.495 1.00 0.00 C ATOM 295 NE2 HIS A 19 3.373 2.788 -4.413 1.00 0.00 N ATOM 0 H HIS A 19 7.500 3.288 -2.892 1.00 0.00 H new ATOM 0 HA HIS A 19 6.072 5.864 -3.365 1.00 0.00 H new ATOM 0 HB2 HIS A 19 5.905 3.722 -1.182 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.959 5.197 -1.161 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.490 2.991 -4.478 1.00 0.00 H new ATOM 0 HE1 HIS A 19 1.470 3.067 -3.536 1.00 0.00 H new ATOM 0 HE2 HIS A 19 3.158 2.281 -5.272 1.00 0.00 H new ATOM 303 N ARG A 20 7.039 7.244 -1.516 1.00 0.00 N ATOM 304 CA ARG A 20 7.800 8.202 -0.648 1.00 0.00 C ATOM 305 C ARG A 20 8.220 7.685 0.741 1.00 0.00 C ATOM 306 O ARG A 20 9.229 8.125 1.259 1.00 0.00 O ATOM 307 CB ARG A 20 6.939 9.475 -0.469 1.00 0.00 C ATOM 308 CG ARG A 20 6.649 10.173 -1.830 1.00 0.00 C ATOM 309 CD ARG A 20 7.944 10.695 -2.498 1.00 0.00 C ATOM 310 NE ARG A 20 8.569 11.708 -1.585 1.00 0.00 N ATOM 311 CZ ARG A 20 9.696 11.503 -0.944 1.00 0.00 C ATOM 312 NH1 ARG A 20 10.360 10.384 -1.066 1.00 0.00 N ATOM 313 NH2 ARG A 20 10.134 12.459 -0.174 1.00 0.00 N ATOM 0 H ARG A 20 6.187 7.635 -1.918 1.00 0.00 H new ATOM 0 HA ARG A 20 8.740 8.382 -1.169 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.997 9.212 0.013 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.453 10.171 0.194 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.153 9.471 -2.500 1.00 0.00 H new ATOM 0 HG3 ARG A 20 5.961 11.004 -1.673 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.635 9.872 -2.682 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.718 11.144 -3.465 1.00 0.00 H new ATOM 0 HE ARG A 20 8.094 12.601 -1.456 1.00 0.00 H new ATOM 0 HH11 ARG A 20 10.005 9.644 -1.671 1.00 0.00 H new ATOM 0 HH12 ARG A 20 11.233 10.251 -0.556 1.00 0.00 H new ATOM 0 HH21 ARG A 20 9.605 13.327 -0.087 1.00 0.00 H new ATOM 0 HH22 ARG A 20 11.006 12.340 0.342 1.00 0.00 H new ATOM 327 N CYS A 21 7.457 6.780 1.302 1.00 0.00 N ATOM 328 CA CYS A 21 7.799 6.231 2.658 1.00 0.00 C ATOM 329 C CYS A 21 8.752 5.024 2.619 1.00 0.00 C ATOM 330 O CYS A 21 9.424 4.753 3.597 1.00 0.00 O ATOM 331 CB CYS A 21 6.522 5.790 3.364 1.00 0.00 C ATOM 332 SG CYS A 21 5.180 6.965 3.681 1.00 0.00 S ATOM 0 H CYS A 21 6.611 6.395 0.882 1.00 0.00 H new ATOM 0 HA CYS A 21 8.307 7.038 3.187 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.100 4.973 2.780 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.817 5.374 4.327 1.00 0.00 H new HETATM 337 N CY3 A 22 8.786 4.341 1.503 1.00 0.00 N HETATM 338 CA CY3 A 22 9.669 3.143 1.345 1.00 0.00 C HETATM 339 C CY3 A 22 10.398 3.166 0.006 1.00 0.00 C HETATM 340 O CY3 A 22 10.802 2.155 -0.534 1.00 0.00 O HETATM 341 CB CY3 A 22 8.784 1.879 1.479 1.00 0.00 C HETATM 342 SG CY3 A 22 8.072 1.541 3.111 1.00 0.00 S HETATM 343 N1 CY3 A 22 10.583 4.323 -0.562 1.00 0.00 N HETATM 0 HN12 CY3 A 22 11.067 4.380 -1.458 1.00 0.00 H new HETATM 0 HN11 CY3 A 22 10.244 5.173 -0.111 1.00 0.00 H new HETATM 0 HB3 CY3 A 22 7.966 1.961 0.763 1.00 0.00 H new HETATM 0 HB2 CY3 A 22 9.380 1.015 1.184 1.00 0.00 H new HETATM 0 HA CY3 A 22 10.438 3.144 2.117 1.00 0.00 H new HETATM 0 H CY3 A 22 8.735 5.039 0.761 1.00 0.00 H new TER 350 CY3 A 22