USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 143 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 TYR N :NH3+ -127:sc= 1.17 (180deg=-0.0937) USER MOD Single : A 1 TYR OH : rot 175:sc= 0.00151 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 7.112 2.214 -2.591 1.00 0.00 N ATOM 2 CA TYR A 1 5.689 2.148 -2.155 1.00 0.00 C ATOM 3 C TYR A 1 5.424 3.142 -1.008 1.00 0.00 C ATOM 4 O TYR A 1 5.966 4.251 -1.020 1.00 0.00 O ATOM 5 CB TYR A 1 5.305 0.694 -1.759 1.00 0.00 C ATOM 6 CG TYR A 1 6.360 -0.054 -0.965 1.00 0.00 C ATOM 7 CD1 TYR A 1 7.380 -0.747 -1.607 1.00 0.00 C ATOM 8 CD2 TYR A 1 6.334 -0.065 0.424 1.00 0.00 C ATOM 9 CE1 TYR A 1 8.341 -1.431 -0.888 1.00 0.00 C ATOM 10 CE2 TYR A 1 7.292 -0.745 1.151 1.00 0.00 C ATOM 11 CZ TYR A 1 8.294 -1.426 0.490 1.00 0.00 C ATOM 12 OH TYR A 1 9.251 -2.104 1.210 1.00 0.00 O ATOM 0 H1 TYR A 1 7.153 2.366 -3.619 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.588 3.001 -2.105 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.590 1.321 -2.353 1.00 0.00 H new ATOM 0 HA TYR A 1 5.054 2.439 -2.992 1.00 0.00 H new ATOM 0 HB2 TYR A 1 4.385 0.723 -1.175 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.088 0.131 -2.667 1.00 0.00 H new ATOM 0 HD1 TYR A 1 7.422 -0.751 -2.686 1.00 0.00 H new ATOM 0 HD2 TYR A 1 5.551 0.467 0.944 1.00 0.00 H new ATOM 0 HE1 TYR A 1 9.125 -1.967 -1.403 1.00 0.00 H new ATOM 0 HE2 TYR A 1 7.257 -0.744 2.230 1.00 0.00 H new ATOM 0 HH TYR A 1 9.122 -1.935 2.167 1.00 0.00 H new ATOM 24 N GLU A 2 4.596 2.744 -0.025 1.00 0.00 N ATOM 25 CA GLU A 2 4.248 3.600 1.113 1.00 0.00 C ATOM 26 C GLU A 2 4.227 2.782 2.416 1.00 0.00 C ATOM 27 O GLU A 2 4.709 1.645 2.449 1.00 0.00 O ATOM 28 CB GLU A 2 2.875 4.259 0.855 1.00 0.00 C ATOM 29 CG GLU A 2 2.713 5.655 1.454 1.00 0.00 C ATOM 30 CD GLU A 2 3.401 6.734 0.638 1.00 0.00 C ATOM 31 OE1 GLU A 2 4.590 7.012 0.902 1.00 0.00 O ATOM 32 OE2 GLU A 2 2.750 7.301 -0.265 1.00 0.00 O ATOM 0 H GLU A 2 4.154 1.825 -0.001 1.00 0.00 H new ATOM 0 HA GLU A 2 5.001 4.380 1.222 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.713 4.319 -0.221 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.096 3.613 1.259 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.651 5.889 1.534 1.00 0.00 H new ATOM 0 HG3 GLU A 2 3.117 5.659 2.466 1.00 0.00 H new ATOM 39 N THR A 3 3.670 3.373 3.482 1.00 0.00 N ATOM 40 CA THR A 3 3.583 2.723 4.792 1.00 0.00 C ATOM 41 C THR A 3 2.239 2.988 5.456 1.00 0.00 C ATOM 42 O THR A 3 1.698 2.127 6.157 1.00 0.00 O ATOM 43 CB THR A 3 4.696 3.211 5.739 1.00 0.00 C ATOM 44 OG1 THR A 3 4.922 4.617 5.554 1.00 0.00 O ATOM 45 CG2 THR A 3 5.994 2.448 5.494 1.00 0.00 C ATOM 0 H THR A 3 3.269 4.311 3.459 1.00 0.00 H new ATOM 0 HA THR A 3 3.699 1.654 4.613 1.00 0.00 H new ATOM 0 HB THR A 3 4.372 3.027 6.763 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.630 4.917 6.162 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.764 2.811 6.175 1.00 0.00 H new ATOM 0 HG22 THR A 3 5.829 1.385 5.667 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.318 2.602 4.465 1.00 0.00 H new ATOM 53 N GLY A 4 1.715 4.193 5.222 1.00 0.00 N ATOM 54 CA GLY A 4 0.429 4.616 5.780 1.00 0.00 C ATOM 55 C GLY A 4 -0.746 3.749 5.345 1.00 0.00 C ATOM 56 O GLY A 4 -1.567 3.359 6.180 1.00 0.00 O ATOM 0 H GLY A 4 2.168 4.900 4.643 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.494 4.604 6.868 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.237 5.647 5.484 1.00 0.00 H new ATOM 60 N CYS A 5 -0.822 3.442 4.029 1.00 0.00 N ATOM 61 CA CYS A 5 -1.902 2.614 3.447 1.00 0.00 C ATOM 62 C CYS A 5 -3.288 3.214 3.742 1.00 0.00 C ATOM 63 O CYS A 5 -3.820 3.070 4.850 1.00 0.00 O ATOM 64 CB CYS A 5 -1.831 1.151 3.945 1.00 0.00 C ATOM 65 SG CYS A 5 -0.181 0.612 4.516 1.00 0.00 S ATOM 0 H CYS A 5 -0.138 3.761 3.343 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.753 2.610 2.367 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.541 1.026 4.762 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.154 0.492 3.139 1.00 0.00 H new ATOM 70 N LYS A 6 -3.853 3.905 2.740 1.00 0.00 N ATOM 71 CA LYS A 6 -5.171 4.547 2.859 1.00 0.00 C ATOM 72 C LYS A 6 -6.294 3.508 3.050 1.00 0.00 C ATOM 73 O LYS A 6 -6.790 3.322 4.165 1.00 0.00 O ATOM 74 CB LYS A 6 -5.424 5.428 1.619 1.00 0.00 C ATOM 75 CG LYS A 6 -6.305 6.644 1.882 1.00 0.00 C ATOM 76 CD LYS A 6 -5.494 7.841 2.365 1.00 0.00 C ATOM 77 CE LYS A 6 -6.381 9.049 2.619 1.00 0.00 C ATOM 78 NZ LYS A 6 -5.597 10.224 3.090 1.00 0.00 N ATOM 0 H LYS A 6 -3.412 4.034 1.829 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.175 5.177 3.749 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.465 5.767 1.227 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.888 4.819 0.844 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.837 6.911 0.969 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.059 6.392 2.628 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.965 7.578 3.281 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.738 8.093 1.622 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.911 9.310 1.703 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.136 8.795 3.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.238 11.027 3.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.112 9.984 3.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.893 10.483 2.370 1.00 0.00 H new ATOM 92 N ARG A 7 -6.675 2.849 1.958 1.00 0.00 N ATOM 93 CA ARG A 7 -7.710 1.810 1.976 1.00 0.00 C ATOM 94 C ARG A 7 -7.105 0.490 1.487 1.00 0.00 C ATOM 95 O ARG A 7 -6.607 -0.299 2.296 1.00 0.00 O ATOM 96 CB ARG A 7 -8.971 2.229 1.160 1.00 0.00 C ATOM 97 CG ARG A 7 -8.689 2.999 -0.132 1.00 0.00 C ATOM 98 CD ARG A 7 -9.977 3.467 -0.789 1.00 0.00 C ATOM 99 NE ARG A 7 -9.723 4.206 -2.031 1.00 0.00 N ATOM 100 CZ ARG A 7 -10.676 4.692 -2.840 1.00 0.00 C ATOM 101 NH1 ARG A 7 -11.968 4.529 -2.558 1.00 0.00 N ATOM 102 NH2 ARG A 7 -10.329 5.346 -3.941 1.00 0.00 N ATOM 0 H ARG A 7 -6.277 3.018 1.034 1.00 0.00 H new ATOM 0 HA ARG A 7 -8.059 1.672 2.999 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.538 1.331 0.912 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -9.608 2.842 1.797 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -8.056 3.859 0.086 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -8.136 2.363 -0.823 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -10.609 2.605 -1.003 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -10.528 4.102 -0.095 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.751 4.361 -2.299 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -12.247 4.027 -1.715 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -12.678 4.906 -3.185 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.343 5.476 -4.167 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -11.048 5.718 -4.561 1.00 0.00 H new ATOM 116 N CYS A 8 -7.152 0.253 0.170 1.00 0.00 N ATOM 117 CA CYS A 8 -6.558 -0.942 -0.440 1.00 0.00 C ATOM 118 C CYS A 8 -6.311 -0.727 -1.929 1.00 0.00 C ATOM 119 O CYS A 8 -7.254 -0.585 -2.717 1.00 0.00 O ATOM 120 CB CYS A 8 -7.405 -2.201 -0.230 1.00 0.00 C ATOM 121 SG CYS A 8 -6.544 -3.736 -0.715 1.00 0.00 S ATOM 0 H CYS A 8 -7.600 0.880 -0.498 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.606 -1.102 0.067 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.690 -2.268 0.820 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.326 -2.111 -0.806 1.00 0.00 H new ATOM 126 N CYS A 9 -5.027 -0.689 -2.299 1.00 0.00 N ATOM 127 CA CYS A 9 -4.622 -0.489 -3.685 1.00 0.00 C ATOM 128 C CYS A 9 -3.868 -1.694 -4.229 1.00 0.00 C ATOM 129 O CYS A 9 -4.245 -2.253 -5.261 1.00 0.00 O ATOM 130 CB CYS A 9 -3.777 0.789 -3.816 1.00 0.00 C ATOM 131 SG CYS A 9 -4.781 2.293 -4.084 1.00 0.00 S ATOM 0 H CYS A 9 -4.248 -0.796 -1.649 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.526 -0.374 -4.284 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.179 0.915 -2.913 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.080 0.673 -4.646 1.00 0.00 H new ATOM 136 N TYR A 10 -2.811 -2.093 -3.513 1.00 0.00 N ATOM 137 CA TYR A 10 -1.951 -3.223 -3.911 1.00 0.00 C ATOM 138 C TYR A 10 -0.960 -3.585 -2.794 1.00 0.00 C ATOM 139 O TYR A 10 -0.929 -2.926 -1.751 1.00 0.00 O ATOM 140 CB TYR A 10 -1.164 -2.860 -5.185 1.00 0.00 C ATOM 141 CG TYR A 10 -1.607 -3.588 -6.433 1.00 0.00 C ATOM 142 CD1 TYR A 10 -1.258 -4.914 -6.648 1.00 0.00 C ATOM 143 CD2 TYR A 10 -2.369 -2.945 -7.402 1.00 0.00 C ATOM 144 CE1 TYR A 10 -1.654 -5.581 -7.793 1.00 0.00 C ATOM 145 CE2 TYR A 10 -2.772 -3.604 -8.547 1.00 0.00 C ATOM 146 CZ TYR A 10 -2.411 -4.922 -8.738 1.00 0.00 C ATOM 147 OH TYR A 10 -2.808 -5.582 -9.878 1.00 0.00 O ATOM 0 H TYR A 10 -2.524 -1.645 -2.642 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.593 -4.083 -4.102 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -1.253 -1.787 -5.356 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.108 -3.069 -5.015 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.667 -5.434 -5.908 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.651 -1.913 -7.257 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.372 -6.612 -7.946 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.366 -3.091 -9.288 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.335 -4.976 -10.440 1.00 0.00 H new ATOM 157 N LEU A 11 -0.166 -4.647 -3.013 1.00 0.00 N ATOM 158 CA LEU A 11 0.841 -5.076 -2.043 1.00 0.00 C ATOM 159 C LEU A 11 2.199 -5.221 -2.725 1.00 0.00 C ATOM 160 O LEU A 11 2.361 -6.037 -3.639 1.00 0.00 O ATOM 161 CB LEU A 11 0.417 -6.394 -1.386 1.00 0.00 C ATOM 162 CG LEU A 11 -0.993 -6.394 -0.790 1.00 0.00 C ATOM 163 CD1 LEU A 11 -1.556 -7.802 -0.770 1.00 0.00 C ATOM 164 CD2 LEU A 11 -0.991 -5.790 0.609 1.00 0.00 C ATOM 0 H LEU A 11 -0.207 -5.221 -3.855 1.00 0.00 H new ATOM 0 HA LEU A 11 0.928 -4.319 -1.264 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.482 -7.190 -2.128 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.129 -6.635 -0.597 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.633 -5.776 -1.419 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.559 -7.787 -0.344 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.600 -8.191 -1.787 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.914 -8.442 -0.165 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.004 -5.801 1.012 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.337 -6.374 1.256 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.631 -4.762 0.561 1.00 0.00 H new ATOM 176 N ASP A 12 3.167 -4.413 -2.277 1.00 0.00 N ATOM 177 CA ASP A 12 4.515 -4.421 -2.851 1.00 0.00 C ATOM 178 C ASP A 12 5.455 -5.419 -2.151 1.00 0.00 C ATOM 179 O ASP A 12 5.761 -6.473 -2.718 1.00 0.00 O ATOM 180 CB ASP A 12 5.106 -3.005 -2.831 1.00 0.00 C ATOM 181 CG ASP A 12 4.566 -2.139 -3.952 1.00 0.00 C ATOM 182 OD1 ASP A 12 5.305 -1.907 -4.932 1.00 0.00 O ATOM 183 OD2 ASP A 12 3.404 -1.697 -3.853 1.00 0.00 O ATOM 0 H ASP A 12 3.040 -3.745 -1.517 1.00 0.00 H new ATOM 0 HA ASP A 12 4.424 -4.757 -3.884 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.884 -2.535 -1.873 1.00 0.00 H new ATOM 0 HB3 ASP A 12 6.191 -3.066 -2.913 1.00 0.00 H new ATOM 188 N GLU A 13 5.911 -5.091 -0.930 1.00 0.00 N ATOM 189 CA GLU A 13 6.836 -5.951 -0.195 1.00 0.00 C ATOM 190 C GLU A 13 6.267 -6.399 1.151 1.00 0.00 C ATOM 191 O GLU A 13 6.035 -7.592 1.369 1.00 0.00 O ATOM 192 CB GLU A 13 8.177 -5.231 -0.006 1.00 0.00 C ATOM 193 CG GLU A 13 9.378 -6.132 -0.214 1.00 0.00 C ATOM 194 CD GLU A 13 10.693 -5.423 0.038 1.00 0.00 C ATOM 195 OE1 GLU A 13 11.168 -5.444 1.192 1.00 0.00 O ATOM 196 OE2 GLU A 13 11.249 -4.845 -0.921 1.00 0.00 O ATOM 0 H GLU A 13 5.651 -4.237 -0.437 1.00 0.00 H new ATOM 0 HA GLU A 13 6.991 -6.854 -0.786 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.234 -4.395 -0.703 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.217 -4.811 0.999 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.301 -6.992 0.451 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.367 -6.516 -1.234 1.00 0.00 H new ATOM 203 N TYR A 14 6.048 -5.430 2.041 1.00 0.00 N ATOM 204 CA TYR A 14 5.518 -5.691 3.388 1.00 0.00 C ATOM 205 C TYR A 14 3.993 -5.795 3.387 1.00 0.00 C ATOM 206 O TYR A 14 3.413 -6.503 4.215 1.00 0.00 O ATOM 207 CB TYR A 14 5.962 -4.595 4.360 1.00 0.00 C ATOM 208 CG TYR A 14 7.443 -4.618 4.671 1.00 0.00 C ATOM 209 CD1 TYR A 14 8.346 -3.897 3.899 1.00 0.00 C ATOM 210 CD2 TYR A 14 7.937 -5.360 5.737 1.00 0.00 C ATOM 211 CE1 TYR A 14 9.699 -3.916 4.181 1.00 0.00 C ATOM 212 CE2 TYR A 14 9.288 -5.382 6.025 1.00 0.00 C ATOM 213 CZ TYR A 14 10.164 -4.660 5.243 1.00 0.00 C ATOM 214 OH TYR A 14 11.511 -4.680 5.527 1.00 0.00 O ATOM 0 H TYR A 14 6.231 -4.444 1.853 1.00 0.00 H new ATOM 0 HA TYR A 14 5.921 -6.649 3.715 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.704 -3.623 3.940 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.403 -4.699 5.290 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.985 -3.313 3.066 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.254 -5.929 6.350 1.00 0.00 H new ATOM 0 HE1 TYR A 14 10.388 -3.350 3.572 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.656 -5.962 6.859 1.00 0.00 H new ATOM 0 HH TYR A 14 11.672 -5.251 6.307 1.00 0.00 H new ATOM 224 N GLY A 15 3.365 -5.085 2.453 1.00 0.00 N ATOM 225 CA GLY A 15 1.917 -5.098 2.335 1.00 0.00 C ATOM 226 C GLY A 15 1.310 -3.711 2.229 1.00 0.00 C ATOM 227 O GLY A 15 0.141 -3.523 2.574 1.00 0.00 O ATOM 0 H GLY A 15 3.839 -4.495 1.769 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.636 -5.678 1.456 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.494 -5.607 3.201 1.00 0.00 H new ATOM 231 N CYS A 16 2.105 -2.740 1.756 1.00 0.00 N ATOM 232 CA CYS A 16 1.638 -1.363 1.591 1.00 0.00 C ATOM 233 C CYS A 16 2.175 -0.761 0.298 1.00 0.00 C ATOM 234 O CYS A 16 3.295 -1.068 -0.121 1.00 0.00 O ATOM 235 CB CYS A 16 2.050 -0.491 2.781 1.00 0.00 C ATOM 236 SG CYS A 16 1.056 1.027 2.959 1.00 0.00 S ATOM 0 H CYS A 16 3.076 -2.887 1.481 1.00 0.00 H new ATOM 0 HA CYS A 16 0.549 -1.390 1.543 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.967 -1.078 3.696 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.099 -0.217 2.672 1.00 0.00 H new ATOM 241 N ILE A 17 1.362 0.096 -0.324 1.00 0.00 N ATOM 242 CA ILE A 17 1.731 0.761 -1.574 1.00 0.00 C ATOM 243 C ILE A 17 1.289 2.227 -1.584 1.00 0.00 C ATOM 244 O ILE A 17 2.094 3.134 -1.806 1.00 0.00 O ATOM 245 CB ILE A 17 1.165 0.024 -2.836 1.00 0.00 C ATOM 246 CG1 ILE A 17 1.593 0.797 -4.108 1.00 0.00 C ATOM 247 CG2 ILE A 17 -0.365 -0.160 -2.758 1.00 0.00 C ATOM 248 CD1 ILE A 17 1.105 0.208 -5.417 1.00 0.00 C ATOM 0 H ILE A 17 0.436 0.347 0.022 1.00 0.00 H new ATOM 0 HA ILE A 17 2.819 0.722 -1.625 1.00 0.00 H new ATOM 0 HB ILE A 17 1.584 -0.982 -2.877 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.229 1.821 -4.031 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.682 0.847 -4.134 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.716 -0.675 -3.652 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.616 -0.751 -1.877 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.846 0.816 -2.689 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.458 0.822 -6.246 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.491 -0.806 -5.526 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.015 0.184 -5.421 1.00 0.00 H new ATOM 260 N ARG A 18 -0.005 2.415 -1.369 1.00 0.00 N ATOM 261 CA ARG A 18 -0.648 3.724 -1.394 1.00 0.00 C ATOM 262 C ARG A 18 -1.992 3.660 -0.671 1.00 0.00 C ATOM 263 O ARG A 18 -2.535 4.688 -0.256 1.00 0.00 O ATOM 264 CB ARG A 18 -0.883 4.133 -2.864 1.00 0.00 C ATOM 265 CG ARG A 18 -1.127 5.624 -3.083 1.00 0.00 C ATOM 266 CD ARG A 18 -1.701 5.903 -4.467 1.00 0.00 C ATOM 267 NE ARG A 18 -3.058 5.356 -4.630 1.00 0.00 N ATOM 268 CZ ARG A 18 -3.991 5.859 -5.451 1.00 0.00 C ATOM 269 NH1 ARG A 18 -3.742 6.929 -6.204 1.00 0.00 N ATOM 270 NH2 ARG A 18 -5.184 5.283 -5.517 1.00 0.00 N ATOM 0 H ARG A 18 -0.650 1.650 -1.169 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.009 4.453 -0.895 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.017 3.831 -3.453 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.739 3.579 -3.248 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.813 5.996 -2.322 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.190 6.168 -2.961 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.722 6.979 -4.639 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.045 5.473 -5.224 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.306 4.535 -4.078 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.828 7.381 -6.162 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.465 7.297 -6.822 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.387 4.463 -4.945 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.899 5.660 -6.139 1.00 0.00 H new ATOM 284 N CYS A 19 -2.512 2.432 -0.530 1.00 0.00 N ATOM 285 CA CYS A 19 -3.819 2.195 0.081 1.00 0.00 C ATOM 286 C CYS A 19 -3.833 0.894 0.884 1.00 0.00 C ATOM 287 O CYS A 19 -4.213 0.889 2.059 1.00 0.00 O ATOM 288 CB CYS A 19 -4.900 2.164 -1.011 1.00 0.00 C ATOM 289 SG CYS A 19 -4.644 3.371 -2.360 1.00 0.00 S ATOM 0 H CYS A 19 -2.038 1.582 -0.836 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.027 3.010 0.774 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.939 1.162 -1.439 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.870 2.352 -0.551 1.00 0.00 H new ATOM 294 N CYS A 20 -3.416 -0.203 0.240 1.00 0.00 N ATOM 295 CA CYS A 20 -3.374 -1.524 0.884 1.00 0.00 C ATOM 296 C CYS A 20 -1.996 -1.792 1.483 1.00 0.00 C ATOM 297 O CYS A 20 -1.044 -2.021 0.707 1.00 0.00 O ATOM 298 CB CYS A 20 -3.743 -2.644 -0.106 1.00 0.00 C ATOM 299 SG CYS A 20 -4.956 -3.841 0.555 1.00 0.00 S ATOM 300 OXT CYS A 20 -1.880 -1.771 2.726 1.00 0.00 O ATOM 0 H CYS A 20 -3.102 -0.203 -0.730 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.113 -1.519 1.685 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.146 -2.196 -1.014 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.837 -3.179 -0.390 1.00 0.00 H new