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+ -124:sc= 1.33 (180deg=-0.1) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 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 7.309 1.858 -1.948 1.00 0.00 N ATOM 2 CA TYR A 1 5.823 1.952 -1.947 1.00 0.00 C ATOM 3 C TYR A 1 5.354 3.196 -1.170 1.00 0.00 C ATOM 4 O TYR A 1 5.598 4.324 -1.610 1.00 0.00 O ATOM 5 CB TYR A 1 5.180 0.652 -1.384 1.00 0.00 C ATOM 6 CG TYR A 1 5.973 -0.030 -0.278 1.00 0.00 C ATOM 7 CD1 TYR A 1 5.693 0.214 1.063 1.00 0.00 C ATOM 8 CD2 TYR A 1 7.002 -0.914 -0.578 1.00 0.00 C ATOM 9 CE1 TYR A 1 6.415 -0.402 2.068 1.00 0.00 C ATOM 10 CE2 TYR A 1 7.727 -1.534 0.422 1.00 0.00 C ATOM 11 CZ TYR A 1 7.431 -1.275 1.742 1.00 0.00 C ATOM 12 OH TYR A 1 8.151 -1.889 2.739 1.00 0.00 O ATOM 0 H1 TYR A 1 7.653 1.813 -2.928 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.710 2.695 -1.478 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.603 1.000 -1.438 1.00 0.00 H new ATOM 0 HA TYR A 1 5.489 2.060 -2.979 1.00 0.00 H new ATOM 0 HB2 TYR A 1 4.187 0.891 -1.004 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.047 -0.054 -2.204 1.00 0.00 H new ATOM 0 HD1 TYR A 1 4.898 0.897 1.323 1.00 0.00 H new ATOM 0 HD2 TYR A 1 7.240 -1.120 -1.611 1.00 0.00 H new ATOM 0 HE1 TYR A 1 6.184 -0.200 3.104 1.00 0.00 H new ATOM 0 HE2 TYR A 1 8.523 -2.219 0.169 1.00 0.00 H new ATOM 0 HH TYR A 1 8.829 -2.474 2.340 1.00 0.00 H new ATOM 24 N GLU A 2 4.686 2.990 -0.022 1.00 0.00 N ATOM 25 CA GLU A 2 4.182 4.086 0.810 1.00 0.00 C ATOM 26 C GLU A 2 4.393 3.768 2.301 1.00 0.00 C ATOM 27 O GLU A 2 5.136 2.841 2.642 1.00 0.00 O ATOM 28 CB GLU A 2 2.688 4.330 0.500 1.00 0.00 C ATOM 29 CG GLU A 2 2.242 5.784 0.642 1.00 0.00 C ATOM 30 CD GLU A 2 2.598 6.633 -0.565 1.00 0.00 C ATOM 31 OE1 GLU A 2 1.772 6.714 -1.499 1.00 0.00 O ATOM 32 OE2 GLU A 2 3.703 7.216 -0.575 1.00 0.00 O ATOM 0 H GLU A 2 4.483 2.062 0.350 1.00 0.00 H new ATOM 0 HA GLU A 2 4.737 4.996 0.581 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.482 3.997 -0.517 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.086 3.712 1.166 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.163 5.814 0.795 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.703 6.215 1.531 1.00 0.00 H new ATOM 39 N THR A 3 3.739 4.541 3.179 1.00 0.00 N ATOM 40 CA THR A 3 3.847 4.359 4.628 1.00 0.00 C ATOM 41 C THR A 3 2.500 4.533 5.317 1.00 0.00 C ATOM 42 O THR A 3 2.198 3.848 6.299 1.00 0.00 O ATOM 43 CB THR A 3 4.844 5.356 5.249 1.00 0.00 C ATOM 44 OG1 THR A 3 4.722 6.637 4.615 1.00 0.00 O ATOM 45 CG2 THR A 3 6.277 4.852 5.114 1.00 0.00 C ATOM 0 H THR A 3 3.123 5.306 2.904 1.00 0.00 H new ATOM 0 HA THR A 3 4.205 3.341 4.782 1.00 0.00 H new ATOM 0 HB THR A 3 4.608 5.452 6.309 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.359 7.264 5.018 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.960 5.574 5.560 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.376 3.895 5.626 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.521 4.726 4.059 1.00 0.00 H new ATOM 53 N GLY A 4 1.702 5.460 4.784 1.00 0.00 N ATOM 54 CA GLY A 4 0.376 5.762 5.324 1.00 0.00 C ATOM 55 C GLY A 4 -0.626 4.624 5.182 1.00 0.00 C ATOM 56 O GLY A 4 -1.253 4.228 6.169 1.00 0.00 O ATOM 0 H GLY A 4 1.955 6.020 3.970 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.474 6.016 6.379 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.018 6.644 4.819 1.00 0.00 H new ATOM 60 N CYS A 5 -0.776 4.092 3.947 1.00 0.00 N ATOM 61 CA CYS A 5 -1.721 2.990 3.645 1.00 0.00 C ATOM 62 C CYS A 5 -3.163 3.373 4.026 1.00 0.00 C ATOM 63 O CYS A 5 -3.543 3.331 5.202 1.00 0.00 O ATOM 64 CB CYS A 5 -1.298 1.680 4.342 1.00 0.00 C ATOM 65 SG CYS A 5 0.394 1.129 3.938 1.00 0.00 S ATOM 0 H CYS A 5 -0.248 4.412 3.135 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.691 2.820 2.569 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.376 1.814 5.421 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.000 0.893 4.067 1.00 0.00 H new ATOM 70 N LYS A 6 -3.947 3.764 3.011 1.00 0.00 N ATOM 71 CA LYS A 6 -5.344 4.180 3.205 1.00 0.00 C ATOM 72 C LYS A 6 -6.286 2.968 3.337 1.00 0.00 C ATOM 73 O LYS A 6 -6.655 2.585 4.452 1.00 0.00 O ATOM 74 CB LYS A 6 -5.773 5.103 2.049 1.00 0.00 C ATOM 75 CG LYS A 6 -6.834 6.126 2.434 1.00 0.00 C ATOM 76 CD LYS A 6 -7.212 7.007 1.254 1.00 0.00 C ATOM 77 CE LYS A 6 -8.270 8.029 1.638 1.00 0.00 C ATOM 78 NZ LYS A 6 -8.647 8.898 0.488 1.00 0.00 N ATOM 0 H LYS A 6 -3.635 3.801 2.041 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.415 4.733 4.142 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.895 5.629 1.673 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.153 4.491 1.231 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.721 5.611 2.804 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.463 6.747 3.249 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.325 7.521 0.884 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.584 6.386 0.439 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.156 7.513 2.008 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.897 8.648 2.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.370 9.581 0.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.807 9.410 0.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.027 8.310 -0.281 1.00 0.00 H new ATOM 92 N ARG A 7 -6.660 2.382 2.200 1.00 0.00 N ATOM 93 CA ARG A 7 -7.544 1.210 2.165 1.00 0.00 C ATOM 94 C ARG A 7 -6.778 0.018 1.591 1.00 0.00 C ATOM 95 O ARG A 7 -6.176 -0.751 2.346 1.00 0.00 O ATOM 96 CB ARG A 7 -8.862 1.499 1.387 1.00 0.00 C ATOM 97 CG ARG A 7 -8.711 2.390 0.152 1.00 0.00 C ATOM 98 CD ARG A 7 -10.059 2.682 -0.489 1.00 0.00 C ATOM 99 NE ARG A 7 -9.929 3.531 -1.679 1.00 0.00 N ATOM 100 CZ ARG A 7 -10.944 3.883 -2.481 1.00 0.00 C ATOM 101 NH1 ARG A 7 -12.188 3.467 -2.242 1.00 0.00 N ATOM 102 NH2 ARG A 7 -10.710 4.656 -3.532 1.00 0.00 N ATOM 0 H ARG A 7 -6.362 2.702 1.279 1.00 0.00 H new ATOM 0 HA ARG A 7 -7.851 0.966 3.182 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.298 0.549 1.078 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -9.571 1.968 2.069 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -8.230 3.327 0.434 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -8.059 1.902 -0.573 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -10.541 1.744 -0.764 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -10.707 3.172 0.237 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.999 3.878 -1.913 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -12.381 2.870 -1.437 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -12.947 3.745 -2.864 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.762 4.979 -3.726 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -11.478 4.928 -4.146 1.00 0.00 H new ATOM 116 N CYS A 8 -6.802 -0.134 0.260 1.00 0.00 N ATOM 117 CA CYS A 8 -6.062 -1.196 -0.431 1.00 0.00 C ATOM 118 C CYS A 8 -6.007 -0.957 -1.927 1.00 0.00 C ATOM 119 O CYS A 8 -7.033 -0.922 -2.613 1.00 0.00 O ATOM 120 CB CYS A 8 -6.588 -2.601 -0.117 1.00 0.00 C ATOM 121 SG CYS A 8 -5.695 -3.396 1.262 1.00 0.00 S ATOM 0 H CYS A 8 -7.333 0.473 -0.365 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.045 -1.152 -0.041 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.648 -2.541 0.129 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.502 -3.224 -1.007 1.00 0.00 H new ATOM 126 N CYS A 9 -4.775 -0.788 -2.407 1.00 0.00 N ATOM 127 CA CYS A 9 -4.500 -0.530 -3.810 1.00 0.00 C ATOM 128 C CYS A 9 -3.700 -1.662 -4.438 1.00 0.00 C ATOM 129 O CYS A 9 -4.101 -2.227 -5.459 1.00 0.00 O ATOM 130 CB CYS A 9 -3.752 0.801 -3.944 1.00 0.00 C ATOM 131 SG CYS A 9 -4.862 2.239 -4.131 1.00 0.00 S ATOM 0 H CYS A 9 -3.938 -0.828 -1.825 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.448 -0.469 -4.345 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.125 0.947 -3.065 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.086 0.750 -4.806 1.00 0.00 H new ATOM 136 N TYR A 10 -2.566 -1.982 -3.810 1.00 0.00 N ATOM 137 CA TYR A 10 -1.659 -3.034 -4.285 1.00 0.00 C ATOM 138 C TYR A 10 -0.759 -3.542 -3.151 1.00 0.00 C ATOM 139 O TYR A 10 -0.800 -3.016 -2.035 1.00 0.00 O ATOM 140 CB TYR A 10 -0.797 -2.494 -5.436 1.00 0.00 C ATOM 141 CG TYR A 10 -1.113 -3.117 -6.773 1.00 0.00 C ATOM 142 CD1 TYR A 10 -2.048 -2.542 -7.620 1.00 0.00 C ATOM 143 CD2 TYR A 10 -0.475 -4.277 -7.185 1.00 0.00 C ATOM 144 CE1 TYR A 10 -2.342 -3.107 -8.847 1.00 0.00 C ATOM 145 CE2 TYR A 10 -0.760 -4.851 -8.410 1.00 0.00 C ATOM 146 CZ TYR A 10 -1.695 -4.262 -9.237 1.00 0.00 C ATOM 147 OH TYR A 10 -1.983 -4.830 -10.456 1.00 0.00 O ATOM 0 H TYR A 10 -2.249 -1.520 -2.958 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.260 -3.871 -4.641 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.935 -1.415 -5.506 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.254 -2.667 -5.204 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.555 -1.638 -7.316 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.256 -4.740 -6.539 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.073 -2.648 -9.496 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.254 -5.754 -8.718 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.440 -5.637 -10.577 1.00 0.00 H new ATOM 157 N LEU A 11 0.035 -4.581 -3.440 1.00 0.00 N ATOM 158 CA LEU A 11 0.956 -5.151 -2.461 1.00 0.00 C ATOM 159 C LEU A 11 2.366 -5.188 -3.038 1.00 0.00 C ATOM 160 O LEU A 11 2.634 -5.909 -4.006 1.00 0.00 O ATOM 161 CB LEU A 11 0.492 -6.551 -2.051 1.00 0.00 C ATOM 162 CG LEU A 11 -0.946 -6.614 -1.533 1.00 0.00 C ATOM 163 CD1 LEU A 11 -1.846 -7.267 -2.564 1.00 0.00 C ATOM 164 CD2 LEU A 11 -1.014 -7.344 -0.200 1.00 0.00 C ATOM 0 H LEU A 11 0.054 -5.042 -4.349 1.00 0.00 H new ATOM 0 HA LEU A 11 0.966 -4.525 -1.569 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.586 -7.217 -2.909 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.161 -6.930 -1.278 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.299 -5.596 -1.366 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.867 -7.306 -2.183 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.824 -6.686 -3.486 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.495 -8.279 -2.765 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.047 -7.375 0.146 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.642 -8.361 -0.323 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.401 -6.820 0.534 1.00 0.00 H new ATOM 176 N ASP A 12 3.261 -4.393 -2.441 1.00 0.00 N ATOM 177 CA ASP A 12 4.647 -4.305 -2.910 1.00 0.00 C ATOM 178 C ASP A 12 5.564 -5.356 -2.254 1.00 0.00 C ATOM 179 O ASP A 12 6.079 -6.238 -2.948 1.00 0.00 O ATOM 180 CB ASP A 12 5.186 -2.885 -2.677 1.00 0.00 C ATOM 181 CG ASP A 12 6.296 -2.509 -3.644 1.00 0.00 C ATOM 182 OD1 ASP A 12 5.985 -1.964 -4.723 1.00 0.00 O ATOM 183 OD2 ASP A 12 7.476 -2.759 -3.318 1.00 0.00 O ATOM 0 H ASP A 12 3.051 -3.804 -1.635 1.00 0.00 H new ATOM 0 HA ASP A 12 4.647 -4.522 -3.978 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.368 -2.171 -2.774 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.558 -2.806 -1.656 1.00 0.00 H new ATOM 188 N GLU A 13 5.763 -5.260 -0.931 1.00 0.00 N ATOM 189 CA GLU A 13 6.644 -6.191 -0.214 1.00 0.00 C ATOM 190 C GLU A 13 5.902 -6.946 0.888 1.00 0.00 C ATOM 191 O GLU A 13 5.585 -8.128 0.734 1.00 0.00 O ATOM 192 CB GLU A 13 7.869 -5.448 0.355 1.00 0.00 C ATOM 193 CG GLU A 13 8.898 -5.037 -0.694 1.00 0.00 C ATOM 194 CD GLU A 13 9.775 -6.190 -1.153 1.00 0.00 C ATOM 195 OE1 GLU A 13 10.837 -6.411 -0.533 1.00 0.00 O ATOM 196 OE2 GLU A 13 9.398 -6.871 -2.129 1.00 0.00 O ATOM 0 H GLU A 13 5.328 -4.551 -0.340 1.00 0.00 H new ATOM 0 HA GLU A 13 6.991 -6.933 -0.933 1.00 0.00 H new ATOM 0 HB2 GLU A 13 7.527 -4.556 0.880 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.355 -6.086 1.093 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.381 -4.616 -1.556 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.530 -4.248 -0.285 1.00 0.00 H new ATOM 203 N TYR A 14 5.635 -6.246 1.993 1.00 0.00 N ATOM 204 CA TYR A 14 4.931 -6.819 3.150 1.00 0.00 C ATOM 205 C TYR A 14 3.420 -6.835 2.926 1.00 0.00 C ATOM 206 O TYR A 14 2.705 -7.654 3.511 1.00 0.00 O ATOM 207 CB TYR A 14 5.262 -6.033 4.423 1.00 0.00 C ATOM 208 CG TYR A 14 6.708 -6.148 4.855 1.00 0.00 C ATOM 209 CD1 TYR A 14 7.663 -5.249 4.398 1.00 0.00 C ATOM 210 CD2 TYR A 14 7.116 -7.156 5.720 1.00 0.00 C ATOM 211 CE1 TYR A 14 8.985 -5.351 4.791 1.00 0.00 C ATOM 212 CE2 TYR A 14 8.435 -7.264 6.118 1.00 0.00 C ATOM 213 CZ TYR A 14 9.365 -6.359 5.650 1.00 0.00 C ATOM 214 OH TYR A 14 10.679 -6.464 6.044 1.00 0.00 O ATOM 0 H TYR A 14 5.899 -5.268 2.114 1.00 0.00 H new ATOM 0 HA TYR A 14 5.271 -7.848 3.268 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.024 -4.982 4.262 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.622 -6.385 5.232 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.368 -4.457 3.725 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.390 -7.867 6.087 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.716 -4.644 4.426 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.736 -8.053 6.792 1.00 0.00 H new ATOM 0 HH TYR A 14 10.779 -7.227 6.651 1.00 0.00 H new ATOM 224 N GLY A 15 2.956 -5.919 2.076 1.00 0.00 N ATOM 225 CA GLY A 15 1.543 -5.823 1.755 1.00 0.00 C ATOM 226 C GLY A 15 0.950 -4.466 2.069 1.00 0.00 C ATOM 227 O GLY A 15 -0.218 -4.374 2.456 1.00 0.00 O ATOM 0 H GLY A 15 3.544 -5.235 1.600 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.403 -6.037 0.696 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.998 -6.587 2.310 1.00 0.00 H new ATOM 231 N CYS A 16 1.758 -3.413 1.901 1.00 0.00 N ATOM 232 CA CYS A 16 1.314 -2.045 2.156 1.00 0.00 C ATOM 233 C CYS A 16 1.841 -1.097 1.087 1.00 0.00 C ATOM 234 O CYS A 16 3.042 -1.065 0.807 1.00 0.00 O ATOM 235 CB CYS A 16 1.763 -1.568 3.542 1.00 0.00 C ATOM 236 SG CYS A 16 0.433 -0.813 4.537 1.00 0.00 S ATOM 0 H CYS A 16 2.726 -3.487 1.588 1.00 0.00 H new ATOM 0 HA CYS A 16 0.224 -2.042 2.124 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.176 -2.415 4.090 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.568 -0.843 3.422 1.00 0.00 H new ATOM 241 N ILE A 17 0.921 -0.341 0.491 1.00 0.00 N ATOM 242 CA ILE A 17 1.251 0.641 -0.538 1.00 0.00 C ATOM 243 C ILE A 17 0.431 1.942 -0.313 1.00 0.00 C ATOM 244 O ILE A 17 0.063 2.255 0.823 1.00 0.00 O ATOM 245 CB ILE A 17 1.048 0.027 -1.975 1.00 0.00 C ATOM 246 CG1 ILE A 17 1.857 0.831 -3.025 1.00 0.00 C ATOM 247 CG2 ILE A 17 -0.441 -0.076 -2.356 1.00 0.00 C ATOM 248 CD1 ILE A 17 1.787 0.280 -4.441 1.00 0.00 C ATOM 0 H ILE A 17 -0.074 -0.393 0.708 1.00 0.00 H new ATOM 0 HA ILE A 17 2.305 0.910 -0.463 1.00 0.00 H new ATOM 0 HB ILE A 17 1.431 -0.993 -1.960 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.496 1.859 -3.032 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.901 0.862 -2.713 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.532 -0.504 -3.354 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.957 -0.714 -1.639 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.889 0.918 -2.345 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.382 0.907 -5.105 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.178 -0.738 -4.455 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.751 0.276 -4.779 1.00 0.00 H new ATOM 260 N ARG A 18 0.159 2.683 -1.401 1.00 0.00 N ATOM 261 CA ARG A 18 -0.600 3.941 -1.385 1.00 0.00 C ATOM 262 C ARG A 18 -1.983 3.805 -0.718 1.00 0.00 C ATOM 263 O ARG A 18 -2.610 4.813 -0.377 1.00 0.00 O ATOM 264 CB ARG A 18 -0.776 4.405 -2.838 1.00 0.00 C ATOM 265 CG ARG A 18 -1.127 5.884 -3.001 1.00 0.00 C ATOM 266 CD ARG A 18 -1.729 6.173 -4.369 1.00 0.00 C ATOM 267 NE ARG A 18 -3.040 5.527 -4.550 1.00 0.00 N ATOM 268 CZ ARG A 18 -4.006 5.975 -5.365 1.00 0.00 C ATOM 269 NH1 ARG A 18 -3.838 7.077 -6.094 1.00 0.00 N ATOM 270 NH2 ARG A 18 -5.151 5.310 -5.449 1.00 0.00 N ATOM 0 H ARG A 18 0.469 2.416 -2.336 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.041 4.666 -0.793 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.146 4.203 -3.383 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.559 3.807 -3.303 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.832 6.178 -2.224 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.230 6.488 -2.863 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.837 7.250 -4.496 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.046 5.827 -5.145 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.227 4.678 -4.017 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.962 7.597 -6.038 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.585 7.401 -6.708 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.291 4.465 -4.896 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.891 5.644 -6.067 1.00 0.00 H new ATOM 284 N CYS A 19 -2.442 2.559 -0.537 1.00 0.00 N ATOM 285 CA CYS A 19 -3.751 2.287 0.053 1.00 0.00 C ATOM 286 C CYS A 19 -3.715 1.045 0.945 1.00 0.00 C ATOM 287 O CYS A 19 -4.099 1.104 2.116 1.00 0.00 O ATOM 288 CB CYS A 19 -4.799 2.113 -1.059 1.00 0.00 C ATOM 289 SG CYS A 19 -4.643 3.322 -2.421 1.00 0.00 S ATOM 0 H CYS A 19 -1.919 1.722 -0.794 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.025 3.137 0.678 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.716 1.106 -1.469 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.794 2.198 -0.623 1.00 0.00 H new ATOM 294 N CYS A 20 -3.227 -0.064 0.381 1.00 0.00 N ATOM 295 CA CYS A 20 -3.143 -1.355 1.087 1.00 0.00 C ATOM 296 C CYS A 20 -1.992 -1.382 2.097 1.00 0.00 C ATOM 297 O CYS A 20 -1.206 -0.414 2.121 1.00 0.00 O ATOM 298 CB CYS A 20 -2.983 -2.494 0.071 1.00 0.00 C ATOM 299 SG CYS A 20 -3.929 -4.017 0.453 1.00 0.00 S ATOM 300 OXT CYS A 20 -1.896 -2.366 2.864 1.00 0.00 O ATOM 0 H CYS A 20 -2.878 -0.097 -0.577 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.069 -1.490 1.645 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.290 -2.131 -0.910 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.926 -2.750 -0.001 1.00 0.00 H new