USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 214 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 Set 1.1: A 5 TYR OH : rot -83:sc= 2.24 USER MOD Set 1.2: A 12 LYS NZ :NH3+ -132:sc= 1.57 (180deg=-1.35) USER MOD Single : A 8 LYS NZ :NH3+ 165:sc= -0.0418 (180deg=-0.265) USER MOD Single : A 10 HIS : no HD1:sc= -0.0248 X(o=-0.025,f=-0.33) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 5.519 8.408 1.469 1.00 0.00 N ATOM 30 CA LEU A 3 4.948 7.453 2.402 1.00 0.00 C ATOM 31 C LEU A 3 4.579 6.165 1.678 1.00 0.00 C ATOM 32 O LEU A 3 4.000 6.197 0.594 1.00 0.00 O ATOM 33 CB LEU A 3 3.706 8.048 3.076 1.00 0.00 C ATOM 34 CG LEU A 3 3.003 7.130 4.080 1.00 0.00 C ATOM 35 CD1 LEU A 3 3.900 6.852 5.275 1.00 0.00 C ATOM 36 CD2 LEU A 3 1.685 7.741 4.531 1.00 0.00 C ATOM 0 HA LEU A 3 5.691 7.228 3.167 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.995 8.965 3.588 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.991 8.327 2.302 1.00 0.00 H new ATOM 0 HG LEU A 3 2.791 6.182 3.585 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.381 6.198 5.975 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.816 6.368 4.937 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.147 7.791 5.770 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.200 7.074 5.244 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.874 8.704 5.005 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.035 7.883 3.667 1.00 0.00 H new ATOM 48 N CYS A 4 4.913 5.044 2.292 1.00 0.00 N ATOM 49 CA CYS A 4 4.622 3.731 1.737 1.00 0.00 C ATOM 50 C CYS A 4 4.319 2.766 2.874 1.00 0.00 C ATOM 51 O CYS A 4 4.908 2.871 3.949 1.00 0.00 O ATOM 52 CB CYS A 4 5.802 3.208 0.911 1.00 0.00 C ATOM 53 SG CYS A 4 6.157 4.154 -0.610 1.00 0.00 S ATOM 0 H CYS A 4 5.394 5.017 3.191 1.00 0.00 H new ATOM 0 HA CYS A 4 3.759 3.813 1.077 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.694 3.209 1.538 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.604 2.171 0.639 1.00 0.00 H new ATOM 58 N TYR A 5 3.396 1.843 2.647 1.00 0.00 N ATOM 59 CA TYR A 5 3.021 0.879 3.672 1.00 0.00 C ATOM 60 C TYR A 5 2.396 -0.353 3.036 1.00 0.00 C ATOM 61 O TYR A 5 2.046 -0.339 1.857 1.00 0.00 O ATOM 62 CB TYR A 5 2.065 1.517 4.693 1.00 0.00 C ATOM 63 CG TYR A 5 0.867 2.213 4.080 1.00 0.00 C ATOM 64 CD1 TYR A 5 -0.098 1.499 3.383 1.00 0.00 C ATOM 65 CD2 TYR A 5 0.707 3.588 4.197 1.00 0.00 C ATOM 66 CE1 TYR A 5 -1.183 2.131 2.820 1.00 0.00 C ATOM 67 CE2 TYR A 5 -0.380 4.230 3.637 1.00 0.00 C ATOM 68 CZ TYR A 5 -1.322 3.496 2.949 1.00 0.00 C ATOM 69 OH TYR A 5 -2.407 4.123 2.384 1.00 0.00 O ATOM 0 H TYR A 5 2.894 1.741 1.765 1.00 0.00 H new ATOM 0 HA TYR A 5 3.921 0.569 4.203 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.711 0.743 5.374 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.621 2.238 5.292 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.005 0.429 3.281 1.00 0.00 H new ATOM 0 HD2 TYR A 5 1.445 4.165 4.735 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -1.923 1.559 2.279 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.491 5.300 3.737 1.00 0.00 H new ATOM 0 HH TYR A 5 -2.226 4.300 1.437 1.00 0.00 H new ATOM 79 N CYS A 6 2.280 -1.418 3.808 1.00 0.00 N ATOM 80 CA CYS A 6 1.719 -2.661 3.307 1.00 0.00 C ATOM 81 C CYS A 6 0.193 -2.664 3.356 1.00 0.00 C ATOM 82 O CYS A 6 -0.411 -2.581 4.427 1.00 0.00 O ATOM 83 CB CYS A 6 2.272 -3.837 4.107 1.00 0.00 C ATOM 84 SG CYS A 6 4.087 -3.973 4.045 1.00 0.00 S ATOM 0 H CYS A 6 2.567 -1.448 4.786 1.00 0.00 H new ATOM 0 HA CYS A 6 2.010 -2.757 2.261 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.959 -3.738 5.146 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.834 -4.761 3.729 1.00 0.00 H new ATOM 89 N GLY A 7 -0.414 -2.795 2.186 1.00 0.00 N ATOM 90 CA GLY A 7 -1.849 -2.855 2.075 1.00 0.00 C ATOM 91 C GLY A 7 -2.348 -4.272 2.265 1.00 0.00 C ATOM 92 O GLY A 7 -1.686 -5.235 1.846 1.00 0.00 O ATOM 0 H GLY A 7 0.079 -2.862 1.295 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.303 -2.203 2.821 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.158 -2.485 1.097 1.00 0.00 H new ATOM 96 N LYS A 8 -3.502 -4.406 2.903 1.00 0.00 N ATOM 97 CA LYS A 8 -4.088 -5.709 3.160 1.00 0.00 C ATOM 98 C LYS A 8 -4.811 -6.225 1.926 1.00 0.00 C ATOM 99 O LYS A 8 -5.860 -5.702 1.541 1.00 0.00 O ATOM 100 CB LYS A 8 -5.061 -5.627 4.343 1.00 0.00 C ATOM 101 CG LYS A 8 -5.711 -6.958 4.703 1.00 0.00 C ATOM 102 CD LYS A 8 -4.697 -7.959 5.239 1.00 0.00 C ATOM 103 CE LYS A 8 -4.142 -7.530 6.589 1.00 0.00 C ATOM 104 NZ LYS A 8 -5.199 -7.479 7.637 1.00 0.00 N ATOM 0 H LYS A 8 -4.052 -3.622 3.253 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.286 -6.404 3.407 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.527 -5.248 5.214 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.842 -4.904 4.108 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.487 -6.792 5.450 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.200 -7.373 3.822 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.167 -8.938 5.333 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.879 -8.065 4.526 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.360 -8.224 6.897 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.678 -6.548 6.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.755 -7.435 8.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.790 -6.635 7.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.792 -8.331 7.574 1.00 0.00 H new ATOM 118 N GLY A 9 -4.254 -7.256 1.316 1.00 0.00 N ATOM 119 CA GLY A 9 -4.859 -7.842 0.140 1.00 0.00 C ATOM 120 C GLY A 9 -4.664 -7.022 -1.122 1.00 0.00 C ATOM 121 O GLY A 9 -4.411 -7.586 -2.186 1.00 0.00 O ATOM 0 H GLY A 9 -3.387 -7.701 1.616 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.440 -8.836 -0.016 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.927 -7.970 0.318 1.00 0.00 H new ATOM 125 N HIS A 10 -4.793 -5.702 -1.015 1.00 0.00 N ATOM 126 CA HIS A 10 -4.643 -4.822 -2.170 1.00 0.00 C ATOM 127 C HIS A 10 -4.603 -3.362 -1.734 1.00 0.00 C ATOM 128 O HIS A 10 -5.059 -3.021 -0.642 1.00 0.00 O ATOM 129 CB HIS A 10 -5.801 -5.029 -3.162 1.00 0.00 C ATOM 130 CG HIS A 10 -7.132 -4.525 -2.674 1.00 0.00 C ATOM 131 ND1 HIS A 10 -7.716 -4.941 -1.494 1.00 0.00 N ATOM 132 CD2 HIS A 10 -7.993 -3.632 -3.219 1.00 0.00 C ATOM 133 CE1 HIS A 10 -8.875 -4.328 -1.337 1.00 0.00 C ATOM 134 NE2 HIS A 10 -9.066 -3.528 -2.369 1.00 0.00 N ATOM 0 H HIS A 10 -5.001 -5.219 -0.141 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.702 -5.072 -2.661 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.556 -4.527 -4.098 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.888 -6.093 -3.384 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.860 -3.100 -4.150 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -9.552 -4.459 -0.505 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -9.879 -2.929 -2.512 1.00 0.00 H new ATOM 143 N CYS A 11 -4.069 -2.515 -2.599 1.00 0.00 N ATOM 144 CA CYS A 11 -3.975 -1.091 -2.324 1.00 0.00 C ATOM 145 C CYS A 11 -5.323 -0.410 -2.569 1.00 0.00 C ATOM 146 O CYS A 11 -6.205 -0.970 -3.226 1.00 0.00 O ATOM 147 CB CYS A 11 -2.900 -0.453 -3.200 1.00 0.00 C ATOM 148 SG CYS A 11 -1.311 -1.348 -3.205 1.00 0.00 S ATOM 0 H CYS A 11 -3.691 -2.793 -3.505 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.701 -0.959 -1.277 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.271 -0.389 -4.223 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.728 0.568 -2.859 1.00 0.00 H new ATOM 153 N LYS A 12 -5.477 0.789 -2.028 1.00 0.00 N ATOM 154 CA LYS A 12 -6.710 1.556 -2.171 1.00 0.00 C ATOM 155 C LYS A 12 -6.730 2.323 -3.490 1.00 0.00 C ATOM 156 O LYS A 12 -5.676 2.675 -4.028 1.00 0.00 O ATOM 157 CB LYS A 12 -6.856 2.540 -1.010 1.00 0.00 C ATOM 158 CG LYS A 12 -6.606 1.914 0.348 1.00 0.00 C ATOM 159 CD LYS A 12 -6.483 2.972 1.431 1.00 0.00 C ATOM 160 CE LYS A 12 -5.648 2.467 2.593 1.00 0.00 C ATOM 161 NZ LYS A 12 -4.256 2.152 2.175 1.00 0.00 N ATOM 0 H LYS A 12 -4.756 1.258 -1.480 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.543 0.854 -2.163 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.160 3.366 -1.154 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.860 2.963 -1.027 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.422 1.234 0.593 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.694 1.318 0.314 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.028 3.871 1.016 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.475 3.251 1.786 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.630 3.219 3.382 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.112 1.575 3.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.988 1.215 2.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.197 2.150 1.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.608 2.870 2.557 1.00 0.00 H new ATOM 175 N ARG A 13 -7.939 2.585 -3.991 1.00 0.00 N ATOM 176 CA ARG A 13 -8.135 3.323 -5.241 1.00 0.00 C ATOM 177 C ARG A 13 -7.672 4.779 -5.103 1.00 0.00 C ATOM 178 O ARG A 13 -8.478 5.702 -4.993 1.00 0.00 O ATOM 179 CB ARG A 13 -9.608 3.264 -5.673 1.00 0.00 C ATOM 180 CG ARG A 13 -10.591 3.699 -4.593 1.00 0.00 C ATOM 181 CD ARG A 13 -12.020 3.714 -5.110 1.00 0.00 C ATOM 182 NE ARG A 13 -12.966 4.188 -4.095 1.00 0.00 N ATOM 183 CZ ARG A 13 -14.283 4.284 -4.288 1.00 0.00 C ATOM 184 NH1 ARG A 13 -14.815 3.939 -5.457 1.00 0.00 N ATOM 185 NH2 ARG A 13 -15.067 4.730 -3.310 1.00 0.00 N ATOM 0 H ARG A 13 -8.808 2.293 -3.543 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.526 2.850 -6.011 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.744 3.897 -6.550 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -9.846 2.244 -5.976 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -10.519 3.023 -3.741 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.323 4.693 -4.235 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -12.081 4.355 -5.990 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -12.301 2.710 -5.427 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.595 4.461 -3.185 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -14.216 3.600 -6.210 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -15.822 4.014 -5.601 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -14.661 4.998 -2.413 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -16.074 4.804 -3.457 1.00 0.00 H new ATOM 199 N GLY A 14 -6.367 4.959 -5.095 1.00 0.00 N ATOM 200 CA GLY A 14 -5.779 6.274 -4.956 1.00 0.00 C ATOM 201 C GLY A 14 -4.276 6.175 -4.845 1.00 0.00 C ATOM 202 O GLY A 14 -3.543 7.073 -5.269 1.00 0.00 O ATOM 0 H GLY A 14 -5.688 4.203 -5.184 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.046 6.890 -5.815 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.183 6.767 -4.072 1.00 0.00 H new ATOM 206 N GLU A 15 -3.817 5.065 -4.285 1.00 0.00 N ATOM 207 CA GLU A 15 -2.396 4.819 -4.127 1.00 0.00 C ATOM 208 C GLU A 15 -1.911 3.867 -5.209 1.00 0.00 C ATOM 209 O GLU A 15 -2.711 3.192 -5.858 1.00 0.00 O ATOM 210 CB GLU A 15 -2.094 4.273 -2.735 1.00 0.00 C ATOM 211 CG GLU A 15 -3.029 3.164 -2.297 1.00 0.00 C ATOM 212 CD GLU A 15 -2.915 2.845 -0.821 1.00 0.00 C ATOM 213 OE1 GLU A 15 -2.172 3.547 -0.110 1.00 0.00 O ATOM 214 OE2 GLU A 15 -3.590 1.900 -0.361 1.00 0.00 O ATOM 0 H GLU A 15 -4.415 4.318 -3.931 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.860 5.762 -4.234 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.070 3.901 -2.715 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.151 5.089 -2.015 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -4.056 3.451 -2.523 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.815 2.265 -2.875 1.00 0.00 H new ATOM 221 N ARG A 16 -0.608 3.823 -5.414 1.00 0.00 N ATOM 222 CA ARG A 16 -0.039 2.960 -6.435 1.00 0.00 C ATOM 223 C ARG A 16 0.750 1.816 -5.816 1.00 0.00 C ATOM 224 O ARG A 16 1.445 1.996 -4.814 1.00 0.00 O ATOM 225 CB ARG A 16 0.852 3.765 -7.392 1.00 0.00 C ATOM 226 CG ARG A 16 1.607 2.902 -8.392 1.00 0.00 C ATOM 227 CD ARG A 16 2.254 3.728 -9.491 1.00 0.00 C ATOM 228 NE ARG A 16 1.264 4.281 -10.419 1.00 0.00 N ATOM 229 CZ ARG A 16 1.574 4.890 -11.564 1.00 0.00 C ATOM 230 NH1 ARG A 16 2.848 5.027 -11.922 1.00 0.00 N ATOM 231 NH2 ARG A 16 0.610 5.355 -12.354 1.00 0.00 N ATOM 0 H ARG A 16 0.074 4.371 -4.891 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.865 2.532 -7.003 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.234 4.480 -7.935 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.569 4.342 -6.808 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.375 2.331 -7.870 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.921 2.181 -8.838 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.826 4.541 -9.044 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.960 3.107 -10.042 1.00 0.00 H new ATOM 0 HE ARG A 16 0.278 4.195 -10.174 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.588 4.666 -11.320 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.084 5.493 -12.798 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -0.368 5.246 -12.084 1.00 0.00 H new ATOM 0 HH22 ARG A 16 0.848 5.821 -13.230 1.00 0.00 H new ATOM 245 N VAL A 17 0.638 0.643 -6.432 1.00 0.00 N ATOM 246 CA VAL A 17 1.343 -0.540 -5.970 1.00 0.00 C ATOM 247 C VAL A 17 2.851 -0.345 -6.099 1.00 0.00 C ATOM 248 O VAL A 17 3.338 0.209 -7.088 1.00 0.00 O ATOM 249 CB VAL A 17 0.916 -1.804 -6.754 1.00 0.00 C ATOM 250 CG1 VAL A 17 -0.546 -2.127 -6.493 1.00 0.00 C ATOM 251 CG2 VAL A 17 1.161 -1.634 -8.248 1.00 0.00 C ATOM 0 H VAL A 17 0.060 0.490 -7.258 1.00 0.00 H new ATOM 0 HA VAL A 17 1.081 -0.685 -4.922 1.00 0.00 H new ATOM 0 HB VAL A 17 1.526 -2.636 -6.403 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.827 -3.019 -7.053 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.695 -2.305 -5.428 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.166 -1.289 -6.810 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.851 -2.538 -8.773 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.585 -0.785 -8.617 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.222 -1.457 -8.425 1.00 0.00 H new ATOM 261 N ARG A 18 3.577 -0.781 -5.091 1.00 0.00 N ATOM 262 CA ARG A 18 5.023 -0.649 -5.076 1.00 0.00 C ATOM 263 C ARG A 18 5.672 -2.027 -5.146 1.00 0.00 C ATOM 264 O ARG A 18 6.760 -2.187 -5.694 1.00 0.00 O ATOM 265 CB ARG A 18 5.470 0.087 -3.813 1.00 0.00 C ATOM 266 CG ARG A 18 6.930 0.510 -3.825 1.00 0.00 C ATOM 267 CD ARG A 18 7.210 1.530 -4.921 1.00 0.00 C ATOM 268 NE ARG A 18 8.574 2.061 -4.845 1.00 0.00 N ATOM 269 CZ ARG A 18 9.010 2.885 -3.885 1.00 0.00 C ATOM 270 NH1 ARG A 18 8.176 3.328 -2.947 1.00 0.00 N ATOM 271 NH2 ARG A 18 10.280 3.281 -3.876 1.00 0.00 N ATOM 0 H ARG A 18 3.188 -1.234 -4.264 1.00 0.00 H new ATOM 0 HA ARG A 18 5.336 -0.070 -5.945 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.848 0.972 -3.682 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.296 -0.556 -2.950 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.194 0.934 -2.856 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.562 -0.366 -3.972 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.056 1.066 -5.895 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.497 2.351 -4.842 1.00 0.00 H new ATOM 0 HE ARG A 18 9.234 1.784 -5.572 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.198 3.040 -2.957 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.515 3.956 -2.218 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.921 2.957 -4.600 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.613 3.909 -3.145 1.00 0.00 H new ATOM 285 N GLY A 19 4.990 -3.014 -4.585 1.00 0.00 N ATOM 286 CA GLY A 19 5.496 -4.370 -4.588 1.00 0.00 C ATOM 287 C GLY A 19 4.674 -5.273 -3.696 1.00 0.00 C ATOM 288 O GLY A 19 3.460 -5.102 -3.585 1.00 0.00 O ATOM 0 H GLY A 19 4.088 -2.898 -4.124 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.489 -4.759 -5.606 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.533 -4.373 -4.253 1.00 0.00 H new ATOM 292 N THR A 20 5.327 -6.218 -3.044 1.00 0.00 N ATOM 293 CA THR A 20 4.650 -7.141 -2.149 1.00 0.00 C ATOM 294 C THR A 20 5.400 -7.247 -0.830 1.00 0.00 C ATOM 295 O THR A 20 6.630 -7.251 -0.811 1.00 0.00 O ATOM 296 CB THR A 20 4.522 -8.541 -2.776 1.00 0.00 C ATOM 297 OG1 THR A 20 5.764 -8.916 -3.389 1.00 0.00 O ATOM 298 CG2 THR A 20 3.405 -8.581 -3.809 1.00 0.00 C ATOM 0 H THR A 20 6.333 -6.367 -3.118 1.00 0.00 H new ATOM 0 HA THR A 20 3.649 -6.748 -1.971 1.00 0.00 H new ATOM 0 HB THR A 20 4.278 -9.247 -1.982 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.677 -9.808 -3.785 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.339 -9.582 -4.235 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.459 -8.326 -3.332 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.617 -7.863 -4.602 1.00 0.00 H new ATOM 306 N CYS A 21 4.662 -7.328 0.265 1.00 0.00 N ATOM 307 CA CYS A 21 5.273 -7.432 1.584 1.00 0.00 C ATOM 308 C CYS A 21 5.346 -8.885 2.031 1.00 0.00 C ATOM 309 O CYS A 21 6.327 -9.310 2.637 1.00 0.00 O ATOM 310 CB CYS A 21 4.493 -6.606 2.606 1.00 0.00 C ATOM 311 SG CYS A 21 4.440 -4.824 2.237 1.00 0.00 S ATOM 0 H CYS A 21 3.642 -7.324 0.269 1.00 0.00 H new ATOM 0 HA CYS A 21 6.287 -7.038 1.518 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.473 -6.985 2.661 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.940 -6.749 3.590 1.00 0.00 H new ATOM 316 N GLY A 22 4.305 -9.644 1.727 1.00 0.00 N ATOM 317 CA GLY A 22 4.279 -11.038 2.105 1.00 0.00 C ATOM 318 C GLY A 22 2.949 -11.681 1.795 1.00 0.00 C ATOM 319 O GLY A 22 2.258 -11.269 0.858 1.00 0.00 O ATOM 0 H GLY A 22 3.479 -9.318 1.225 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.071 -11.571 1.580 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.486 -11.129 3.171 1.00 0.00 H new ATOM 323 N ILE A 23 2.584 -12.684 2.581 1.00 0.00 N ATOM 324 CA ILE A 23 1.326 -13.387 2.386 1.00 0.00 C ATOM 325 C ILE A 23 0.132 -12.448 2.524 1.00 0.00 C ATOM 326 O ILE A 23 -0.145 -11.923 3.600 1.00 0.00 O ATOM 327 CB ILE A 23 1.172 -14.573 3.364 1.00 0.00 C ATOM 328 CG1 ILE A 23 1.471 -14.138 4.804 1.00 0.00 C ATOM 329 CG2 ILE A 23 2.085 -15.719 2.947 1.00 0.00 C ATOM 330 CD1 ILE A 23 1.243 -15.227 5.832 1.00 0.00 C ATOM 0 H ILE A 23 3.143 -13.029 3.361 1.00 0.00 H new ATOM 0 HA ILE A 23 1.347 -13.780 1.369 1.00 0.00 H new ATOM 0 HB ILE A 23 0.139 -14.919 3.327 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.507 -13.805 4.865 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.845 -13.281 5.052 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.968 -16.549 3.643 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.820 -16.048 1.942 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.121 -15.381 2.957 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.476 -14.844 6.826 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.201 -15.545 5.800 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.888 -16.077 5.611 1.00 0.00 H new ATOM 342 N ARG A 24 -0.563 -12.251 1.408 1.00 0.00 N ATOM 343 CA ARG A 24 -1.741 -11.389 1.337 1.00 0.00 C ATOM 344 C ARG A 24 -1.400 -9.925 1.659 1.00 0.00 C ATOM 345 O ARG A 24 -2.286 -9.127 1.970 1.00 0.00 O ATOM 346 CB ARG A 24 -2.835 -11.912 2.282 1.00 0.00 C ATOM 347 CG ARG A 24 -4.239 -11.389 1.988 1.00 0.00 C ATOM 348 CD ARG A 24 -4.758 -11.862 0.636 1.00 0.00 C ATOM 349 NE ARG A 24 -4.260 -11.046 -0.476 1.00 0.00 N ATOM 350 CZ ARG A 24 -4.543 -11.282 -1.759 1.00 0.00 C ATOM 351 NH1 ARG A 24 -5.272 -12.341 -2.099 1.00 0.00 N ATOM 352 NH2 ARG A 24 -4.098 -10.458 -2.703 1.00 0.00 N ATOM 0 H ARG A 24 -0.323 -12.689 0.518 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.112 -11.415 0.313 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.850 -13.001 2.230 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.570 -11.645 3.305 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.920 -11.720 2.772 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.231 -10.299 2.011 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.463 -12.900 0.481 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.848 -11.837 0.640 1.00 0.00 H new ATOM 0 HE ARG A 24 -3.661 -10.250 -0.256 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.617 -12.976 -1.379 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -5.487 -12.519 -3.080 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.539 -9.644 -2.447 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -4.315 -10.640 -3.683 1.00 0.00 H new ATOM 366 N PHE A 25 -0.125 -9.562 1.550 1.00 0.00 N ATOM 367 CA PHE A 25 0.292 -8.184 1.803 1.00 0.00 C ATOM 368 C PHE A 25 1.001 -7.610 0.593 1.00 0.00 C ATOM 369 O PHE A 25 1.875 -8.250 0.004 1.00 0.00 O ATOM 370 CB PHE A 25 1.222 -8.062 3.009 1.00 0.00 C ATOM 371 CG PHE A 25 0.538 -8.095 4.350 1.00 0.00 C ATOM 372 CD1 PHE A 25 -0.250 -9.168 4.726 1.00 0.00 C ATOM 373 CD2 PHE A 25 0.702 -7.047 5.242 1.00 0.00 C ATOM 374 CE1 PHE A 25 -0.865 -9.196 5.963 1.00 0.00 C ATOM 375 CE2 PHE A 25 0.091 -7.069 6.480 1.00 0.00 C ATOM 376 CZ PHE A 25 -0.694 -8.145 6.840 1.00 0.00 C ATOM 0 H PHE A 25 0.632 -10.195 1.291 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.620 -7.626 2.013 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.950 -8.872 2.970 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.779 -7.129 2.926 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.386 -9.994 4.044 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.316 -6.202 4.965 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.479 -10.039 6.243 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.227 -6.245 7.165 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.174 -8.164 7.807 1.00 0.00 H new ATOM 386 N LEU A 26 0.636 -6.395 0.240 1.00 0.00 N ATOM 387 CA LEU A 26 1.241 -5.715 -0.901 1.00 0.00 C ATOM 388 C LEU A 26 1.789 -4.365 -0.479 1.00 0.00 C ATOM 389 O LEU A 26 1.206 -3.695 0.355 1.00 0.00 O ATOM 390 CB LEU A 26 0.227 -5.525 -2.038 1.00 0.00 C ATOM 391 CG LEU A 26 -0.062 -6.764 -2.895 1.00 0.00 C ATOM 392 CD1 LEU A 26 -0.961 -7.746 -2.160 1.00 0.00 C ATOM 393 CD2 LEU A 26 -0.689 -6.356 -4.219 1.00 0.00 C ATOM 0 H LEU A 26 -0.078 -5.851 0.724 1.00 0.00 H new ATOM 0 HA LEU A 26 2.056 -6.340 -1.266 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.712 -5.179 -1.606 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.589 -4.732 -2.692 1.00 0.00 H new ATOM 0 HG LEU A 26 0.886 -7.264 -3.094 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.147 -8.613 -2.794 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.473 -8.067 -1.240 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.908 -7.263 -1.919 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.888 -7.246 -4.817 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.624 -5.828 -4.031 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.005 -5.702 -4.759 1.00 0.00 H new ATOM 405 N TYR A 27 2.899 -3.962 -1.062 1.00 0.00 N ATOM 406 CA TYR A 27 3.486 -2.673 -0.737 1.00 0.00 C ATOM 407 C TYR A 27 2.754 -1.597 -1.534 1.00 0.00 C ATOM 408 O TYR A 27 2.598 -1.730 -2.747 1.00 0.00 O ATOM 409 CB TYR A 27 4.982 -2.681 -1.061 1.00 0.00 C ATOM 410 CG TYR A 27 5.799 -1.710 -0.236 1.00 0.00 C ATOM 411 CD1 TYR A 27 5.482 -1.461 1.095 1.00 0.00 C ATOM 412 CD2 TYR A 27 6.893 -1.055 -0.782 1.00 0.00 C ATOM 413 CE1 TYR A 27 6.232 -0.584 1.853 1.00 0.00 C ATOM 414 CE2 TYR A 27 7.647 -0.176 -0.031 1.00 0.00 C ATOM 415 CZ TYR A 27 7.313 0.056 1.285 1.00 0.00 C ATOM 416 OH TYR A 27 8.062 0.932 2.036 1.00 0.00 O ATOM 0 H TYR A 27 3.412 -4.502 -1.759 1.00 0.00 H new ATOM 0 HA TYR A 27 3.382 -2.465 0.328 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.371 -3.688 -0.907 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.115 -2.445 -2.117 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.636 -1.961 1.543 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.160 -1.236 -1.813 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.973 -0.400 2.885 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.494 0.327 -0.473 1.00 0.00 H new ATOM 0 HH TYR A 27 8.787 1.296 1.487 1.00 0.00 H new ATOM 426 N CYS A 28 2.273 -0.561 -0.860 1.00 0.00 N ATOM 427 CA CYS A 28 1.521 0.493 -1.531 1.00 0.00 C ATOM 428 C CYS A 28 2.065 1.873 -1.180 1.00 0.00 C ATOM 429 O CYS A 28 2.529 2.101 -0.060 1.00 0.00 O ATOM 430 CB CYS A 28 0.044 0.414 -1.130 1.00 0.00 C ATOM 431 SG CYS A 28 -0.690 -1.251 -1.275 1.00 0.00 S ATOM 0 H CYS A 28 2.389 -0.427 0.145 1.00 0.00 H new ATOM 0 HA CYS A 28 1.624 0.345 -2.606 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.059 0.754 -0.100 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.526 1.104 -1.752 1.00 0.00 H new ATOM 436 N CYS A 29 1.993 2.794 -2.136 1.00 0.00 N ATOM 437 CA CYS A 29 2.462 4.156 -1.927 1.00 0.00 C ATOM 438 C CYS A 29 1.458 5.147 -2.517 1.00 0.00 C ATOM 439 O CYS A 29 1.235 5.172 -3.731 1.00 0.00 O ATOM 440 CB CYS A 29 3.837 4.365 -2.574 1.00 0.00 C ATOM 441 SG CYS A 29 5.118 3.172 -2.053 1.00 0.00 S ATOM 0 H CYS A 29 1.612 2.619 -3.066 1.00 0.00 H new ATOM 0 HA CYS A 29 2.555 4.327 -0.854 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.726 4.308 -3.657 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.183 5.372 -2.342 1.00 0.00 H new ATOM 446 N PRO A 30 0.825 5.966 -1.665 1.00 0.00 N ATOM 447 CA PRO A 30 -0.168 6.955 -2.095 1.00 0.00 C ATOM 448 C PRO A 30 0.460 8.098 -2.888 1.00 0.00 C ATOM 449 O PRO A 30 1.584 8.518 -2.600 1.00 0.00 O ATOM 450 CB PRO A 30 -0.765 7.484 -0.782 1.00 0.00 C ATOM 451 CG PRO A 30 -0.292 6.549 0.281 1.00 0.00 C ATOM 452 CD PRO A 30 1.010 5.987 -0.209 1.00 0.00 C ATOM 0 HA PRO A 30 -0.909 6.512 -2.760 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.433 8.503 -0.583 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.854 7.507 -0.828 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.159 7.071 1.229 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.019 5.755 0.454 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.855 6.610 0.083 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.196 4.990 0.190 1.00 0.00 H new