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 -106:sc= 0.625 USER MOD Set 1.2: A 12 LYS NZ :NH3+ -123:sc= -0.856 (180deg=-2.4) USER MOD Single : A 8 LYS NZ :NH3+ -165:sc= -0.0222 (180deg=-0.257) USER MOD Single : A 10 HIS : no HD1:sc= -0.0649 X(o=-0.065,f=-0.49) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0357 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 4.379 7.257 2.460 1.00 0.00 N ATOM 30 CA LEU A 3 3.905 6.450 3.578 1.00 0.00 C ATOM 31 C LEU A 3 3.474 5.073 3.080 1.00 0.00 C ATOM 32 O LEU A 3 2.324 4.665 3.243 1.00 0.00 O ATOM 33 CB LEU A 3 2.747 7.158 4.290 1.00 0.00 C ATOM 34 CG LEU A 3 2.294 6.517 5.606 1.00 0.00 C ATOM 35 CD1 LEU A 3 3.420 6.536 6.629 1.00 0.00 C ATOM 36 CD2 LEU A 3 1.067 7.232 6.149 1.00 0.00 C ATOM 0 HA LEU A 3 4.717 6.321 4.294 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.041 8.188 4.490 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.895 7.196 3.612 1.00 0.00 H new ATOM 0 HG LEU A 3 2.030 5.478 5.409 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.077 6.076 7.556 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.273 5.979 6.241 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.718 7.566 6.823 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.758 6.765 7.084 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.306 8.280 6.329 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.256 7.164 5.424 1.00 0.00 H new ATOM 48 N CYS A 4 4.404 4.376 2.450 1.00 0.00 N ATOM 49 CA CYS A 4 4.137 3.055 1.907 1.00 0.00 C ATOM 50 C CYS A 4 3.886 2.046 3.022 1.00 0.00 C ATOM 51 O CYS A 4 4.559 2.066 4.053 1.00 0.00 O ATOM 52 CB CYS A 4 5.305 2.592 1.041 1.00 0.00 C ATOM 53 SG CYS A 4 5.774 3.760 -0.280 1.00 0.00 S ATOM 0 H CYS A 4 5.358 4.706 2.301 1.00 0.00 H new ATOM 0 HA CYS A 4 3.239 3.119 1.292 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.170 2.420 1.681 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.048 1.634 0.588 1.00 0.00 H new ATOM 58 N TYR A 5 2.919 1.165 2.809 1.00 0.00 N ATOM 59 CA TYR A 5 2.583 0.148 3.798 1.00 0.00 C ATOM 60 C TYR A 5 2.046 -1.111 3.126 1.00 0.00 C ATOM 61 O TYR A 5 1.871 -1.145 1.906 1.00 0.00 O ATOM 62 CB TYR A 5 1.574 0.693 4.824 1.00 0.00 C ATOM 63 CG TYR A 5 0.307 1.282 4.231 1.00 0.00 C ATOM 64 CD1 TYR A 5 -0.586 0.500 3.504 1.00 0.00 C ATOM 65 CD2 TYR A 5 0.002 2.626 4.409 1.00 0.00 C ATOM 66 CE1 TYR A 5 -1.740 1.040 2.975 1.00 0.00 C ATOM 67 CE2 TYR A 5 -1.151 3.173 3.881 1.00 0.00 C ATOM 68 CZ TYR A 5 -2.018 2.375 3.166 1.00 0.00 C ATOM 69 OH TYR A 5 -3.169 2.915 2.642 1.00 0.00 O ATOM 0 H TYR A 5 2.353 1.133 1.961 1.00 0.00 H new ATOM 0 HA TYR A 5 3.497 -0.118 4.330 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.298 -0.114 5.503 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.066 1.459 5.423 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.372 -0.547 3.351 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.678 3.254 4.970 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.422 0.419 2.414 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.372 4.220 4.028 1.00 0.00 H new ATOM 0 HH TYR A 5 -2.946 3.474 1.868 1.00 0.00 H new ATOM 79 N CYS A 6 1.806 -2.143 3.922 1.00 0.00 N ATOM 80 CA CYS A 6 1.309 -3.411 3.407 1.00 0.00 C ATOM 81 C CYS A 6 -0.207 -3.406 3.223 1.00 0.00 C ATOM 82 O CYS A 6 -0.966 -3.386 4.196 1.00 0.00 O ATOM 83 CB CYS A 6 1.699 -4.558 4.345 1.00 0.00 C ATOM 84 SG CYS A 6 3.490 -4.887 4.451 1.00 0.00 S ATOM 0 H CYS A 6 1.948 -2.127 4.932 1.00 0.00 H new ATOM 0 HA CYS A 6 1.768 -3.556 2.429 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.326 -4.334 5.344 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.196 -5.466 4.013 1.00 0.00 H new ATOM 89 N GLY A 7 -0.637 -3.466 1.971 1.00 0.00 N ATOM 90 CA GLY A 7 -2.048 -3.515 1.663 1.00 0.00 C ATOM 91 C GLY A 7 -2.556 -4.936 1.763 1.00 0.00 C ATOM 92 O GLY A 7 -1.940 -5.855 1.220 1.00 0.00 O ATOM 0 H GLY A 7 -0.024 -3.482 1.156 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.600 -2.875 2.351 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.222 -3.129 0.659 1.00 0.00 H new ATOM 96 N LYS A 8 -3.657 -5.122 2.471 1.00 0.00 N ATOM 97 CA LYS A 8 -4.229 -6.447 2.663 1.00 0.00 C ATOM 98 C LYS A 8 -4.921 -6.948 1.402 1.00 0.00 C ATOM 99 O LYS A 8 -6.051 -6.553 1.101 1.00 0.00 O ATOM 100 CB LYS A 8 -5.217 -6.430 3.833 1.00 0.00 C ATOM 101 CG LYS A 8 -4.570 -6.104 5.172 1.00 0.00 C ATOM 102 CD LYS A 8 -5.592 -6.065 6.298 1.00 0.00 C ATOM 103 CE LYS A 8 -6.551 -4.891 6.148 1.00 0.00 C ATOM 104 NZ LYS A 8 -5.850 -3.581 6.262 1.00 0.00 N ATOM 0 H LYS A 8 -4.176 -4.370 2.925 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.412 -7.132 2.889 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.997 -5.697 3.628 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.703 -7.403 3.901 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.808 -6.849 5.399 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.064 -5.141 5.106 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.157 -6.997 6.309 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.076 -5.993 7.255 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.051 -4.952 5.181 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.326 -4.956 6.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.549 -2.825 6.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.193 -3.608 7.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.318 -3.395 5.388 1.00 0.00 H new ATOM 118 N GLY A 9 -4.239 -7.824 0.674 1.00 0.00 N ATOM 119 CA GLY A 9 -4.792 -8.388 -0.545 1.00 0.00 C ATOM 120 C GLY A 9 -4.808 -7.418 -1.715 1.00 0.00 C ATOM 121 O GLY A 9 -4.682 -7.831 -2.864 1.00 0.00 O ATOM 0 H GLY A 9 -3.304 -8.157 0.908 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.213 -9.269 -0.823 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.810 -8.725 -0.350 1.00 0.00 H new ATOM 125 N HIS A 10 -4.986 -6.134 -1.429 1.00 0.00 N ATOM 126 CA HIS A 10 -5.040 -5.117 -2.469 1.00 0.00 C ATOM 127 C HIS A 10 -4.933 -3.729 -1.857 1.00 0.00 C ATOM 128 O HIS A 10 -5.336 -3.516 -0.712 1.00 0.00 O ATOM 129 CB HIS A 10 -6.346 -5.227 -3.272 1.00 0.00 C ATOM 130 CG HIS A 10 -7.582 -4.899 -2.482 1.00 0.00 C ATOM 131 ND1 HIS A 10 -7.954 -5.579 -1.339 1.00 0.00 N ATOM 132 CD2 HIS A 10 -8.531 -3.952 -2.677 1.00 0.00 C ATOM 133 CE1 HIS A 10 -9.076 -5.068 -0.869 1.00 0.00 C ATOM 134 NE2 HIS A 10 -9.448 -4.078 -1.660 1.00 0.00 N ATOM 0 H HIS A 10 -5.096 -5.773 -0.482 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.199 -5.279 -3.143 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.289 -4.559 -4.131 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.436 -6.241 -3.662 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.562 -3.232 -3.481 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -9.601 -5.403 0.013 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -10.280 -3.501 -1.537 1.00 0.00 H new ATOM 143 N CYS A 11 -4.398 -2.798 -2.626 1.00 0.00 N ATOM 144 CA CYS A 11 -4.243 -1.426 -2.173 1.00 0.00 C ATOM 145 C CYS A 11 -5.559 -0.664 -2.283 1.00 0.00 C ATOM 146 O CYS A 11 -6.503 -1.111 -2.944 1.00 0.00 O ATOM 147 CB CYS A 11 -3.168 -0.713 -2.992 1.00 0.00 C ATOM 148 SG CYS A 11 -1.544 -1.534 -2.953 1.00 0.00 S ATOM 0 H CYS A 11 -4.061 -2.968 -3.574 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.940 -1.451 -1.126 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.502 -0.640 -4.027 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.058 0.306 -2.620 1.00 0.00 H new ATOM 153 N LYS A 12 -5.602 0.486 -1.639 1.00 0.00 N ATOM 154 CA LYS A 12 -6.772 1.347 -1.650 1.00 0.00 C ATOM 155 C LYS A 12 -6.814 2.137 -2.954 1.00 0.00 C ATOM 156 O LYS A 12 -5.763 2.512 -3.486 1.00 0.00 O ATOM 157 CB LYS A 12 -6.707 2.307 -0.460 1.00 0.00 C ATOM 158 CG LYS A 12 -7.956 3.141 -0.240 1.00 0.00 C ATOM 159 CD LYS A 12 -7.683 4.351 0.652 1.00 0.00 C ATOM 160 CE LYS A 12 -6.984 3.976 1.958 1.00 0.00 C ATOM 161 NZ LYS A 12 -5.500 3.913 1.815 1.00 0.00 N ATOM 0 H LYS A 12 -4.824 0.852 -1.091 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.674 0.740 -1.573 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.510 1.729 0.443 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.860 2.978 -0.600 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.341 3.479 -1.202 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.730 2.523 0.214 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.067 5.067 0.108 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.625 4.849 0.879 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.241 4.705 2.726 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.354 3.009 2.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.164 2.970 2.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.239 4.092 0.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.062 4.633 2.424 1.00 0.00 H new ATOM 175 N ARG A 13 -8.023 2.387 -3.455 1.00 0.00 N ATOM 176 CA ARG A 13 -8.222 3.140 -4.696 1.00 0.00 C ATOM 177 C ARG A 13 -7.753 4.591 -4.549 1.00 0.00 C ATOM 178 O ARG A 13 -8.559 5.518 -4.449 1.00 0.00 O ATOM 179 CB ARG A 13 -9.697 3.094 -5.118 1.00 0.00 C ATOM 180 CG ARG A 13 -10.671 3.435 -3.998 1.00 0.00 C ATOM 181 CD ARG A 13 -12.088 3.599 -4.523 1.00 0.00 C ATOM 182 NE ARG A 13 -12.202 4.733 -5.443 1.00 0.00 N ATOM 183 CZ ARG A 13 -13.329 5.079 -6.068 1.00 0.00 C ATOM 184 NH1 ARG A 13 -14.442 4.377 -5.877 1.00 0.00 N ATOM 185 NH2 ARG A 13 -13.341 6.130 -6.883 1.00 0.00 N ATOM 0 H ARG A 13 -8.889 2.076 -3.016 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.618 2.671 -5.473 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.850 3.789 -5.943 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -9.926 2.097 -5.494 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -10.650 2.648 -3.244 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.355 4.355 -3.507 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -12.394 2.686 -5.033 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -12.771 3.741 -3.686 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.368 5.293 -5.617 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -14.436 3.572 -5.251 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -15.302 4.644 -6.356 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -12.489 6.671 -7.030 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -14.202 6.395 -7.361 1.00 0.00 H new ATOM 199 N GLY A 14 -6.444 4.766 -4.521 1.00 0.00 N ATOM 200 CA GLY A 14 -5.853 6.076 -4.370 1.00 0.00 C ATOM 201 C GLY A 14 -4.346 5.994 -4.249 1.00 0.00 C ATOM 202 O GLY A 14 -3.634 6.941 -4.580 1.00 0.00 O ATOM 0 H GLY A 14 -5.768 4.007 -4.602 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.117 6.696 -5.226 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.264 6.562 -3.485 1.00 0.00 H new ATOM 206 N GLU A 15 -3.853 4.856 -3.769 1.00 0.00 N ATOM 207 CA GLU A 15 -2.419 4.667 -3.617 1.00 0.00 C ATOM 208 C GLU A 15 -1.843 3.868 -4.773 1.00 0.00 C ATOM 209 O GLU A 15 -2.556 3.131 -5.454 1.00 0.00 O ATOM 210 CB GLU A 15 -2.085 4.003 -2.285 1.00 0.00 C ATOM 211 CG GLU A 15 -2.920 2.783 -1.962 1.00 0.00 C ATOM 212 CD GLU A 15 -3.379 2.770 -0.521 1.00 0.00 C ATOM 213 OE1 GLU A 15 -3.384 3.841 0.121 1.00 0.00 O ATOM 214 OE2 GLU A 15 -3.779 1.701 -0.032 1.00 0.00 O ATOM 0 H GLU A 15 -4.421 4.059 -3.482 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.958 5.655 -3.626 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.033 3.716 -2.291 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.211 4.735 -1.487 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.790 2.756 -2.619 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.339 1.883 -2.165 1.00 0.00 H new ATOM 221 N ARG A 16 -0.550 4.028 -4.990 1.00 0.00 N ATOM 222 CA ARG A 16 0.136 3.331 -6.067 1.00 0.00 C ATOM 223 C ARG A 16 0.749 2.033 -5.568 1.00 0.00 C ATOM 224 O ARG A 16 1.356 1.999 -4.495 1.00 0.00 O ATOM 225 CB ARG A 16 1.233 4.206 -6.677 1.00 0.00 C ATOM 226 CG ARG A 16 0.735 5.524 -7.245 1.00 0.00 C ATOM 227 CD ARG A 16 1.819 6.217 -8.056 1.00 0.00 C ATOM 228 NE ARG A 16 3.042 6.438 -7.279 1.00 0.00 N ATOM 229 CZ ARG A 16 4.184 6.900 -7.797 1.00 0.00 C ATOM 230 NH1 ARG A 16 4.265 7.171 -9.097 1.00 0.00 N ATOM 231 NH2 ARG A 16 5.247 7.078 -7.018 1.00 0.00 N ATOM 0 H ARG A 16 0.050 4.637 -4.433 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.606 3.106 -6.833 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.984 4.413 -5.914 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.730 3.646 -7.470 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.136 5.346 -7.875 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.413 6.175 -6.432 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.053 5.615 -8.934 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.443 7.174 -8.417 1.00 0.00 H new ATOM 0 HE ARG A 16 3.020 6.226 -6.281 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.455 7.026 -9.700 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.137 7.524 -9.491 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.192 6.862 -6.023 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.117 7.431 -7.416 1.00 0.00 H new ATOM 245 N VAL A 17 0.608 0.978 -6.355 1.00 0.00 N ATOM 246 CA VAL A 17 1.171 -0.315 -6.005 1.00 0.00 C ATOM 247 C VAL A 17 2.641 -0.357 -6.402 1.00 0.00 C ATOM 248 O VAL A 17 2.979 -0.213 -7.576 1.00 0.00 O ATOM 249 CB VAL A 17 0.422 -1.473 -6.699 1.00 0.00 C ATOM 250 CG1 VAL A 17 0.940 -2.819 -6.212 1.00 0.00 C ATOM 251 CG2 VAL A 17 -1.078 -1.359 -6.473 1.00 0.00 C ATOM 0 H VAL A 17 0.107 0.993 -7.243 1.00 0.00 H new ATOM 0 HA VAL A 17 1.066 -0.442 -4.928 1.00 0.00 H new ATOM 0 HB VAL A 17 0.609 -1.404 -7.771 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.398 -3.621 -6.714 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.003 -2.903 -6.437 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.790 -2.899 -5.135 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.585 -2.185 -6.971 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.289 -1.395 -5.404 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.437 -0.414 -6.882 1.00 0.00 H new ATOM 261 N ARG A 18 3.508 -0.542 -5.423 1.00 0.00 N ATOM 262 CA ARG A 18 4.940 -0.596 -5.673 1.00 0.00 C ATOM 263 C ARG A 18 5.383 -2.027 -5.957 1.00 0.00 C ATOM 264 O ARG A 18 6.279 -2.262 -6.769 1.00 0.00 O ATOM 265 CB ARG A 18 5.712 -0.029 -4.479 1.00 0.00 C ATOM 266 CG ARG A 18 7.222 -0.067 -4.653 1.00 0.00 C ATOM 267 CD ARG A 18 7.670 0.757 -5.853 1.00 0.00 C ATOM 268 NE ARG A 18 9.105 0.614 -6.119 1.00 0.00 N ATOM 269 CZ ARG A 18 9.672 -0.482 -6.638 1.00 0.00 C ATOM 270 NH1 ARG A 18 8.925 -1.520 -7.006 1.00 0.00 N ATOM 271 NH2 ARG A 18 10.991 -0.529 -6.803 1.00 0.00 N ATOM 0 H ARG A 18 3.246 -0.658 -4.444 1.00 0.00 H new ATOM 0 HA ARG A 18 5.157 0.013 -6.551 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.400 1.002 -4.313 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.444 -0.591 -3.584 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.702 0.312 -3.751 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.548 -1.099 -4.778 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.107 0.449 -6.734 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.438 1.807 -5.677 1.00 0.00 H new ATOM 0 HE ARG A 18 9.712 1.402 -5.893 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.912 -1.485 -6.894 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.366 -2.351 -7.401 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.567 0.269 -6.534 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.426 -1.363 -7.198 1.00 0.00 H new ATOM 285 N GLY A 19 4.759 -2.975 -5.275 1.00 0.00 N ATOM 286 CA GLY A 19 5.099 -4.371 -5.455 1.00 0.00 C ATOM 287 C GLY A 19 4.598 -5.220 -4.309 1.00 0.00 C ATOM 288 O GLY A 19 3.479 -5.035 -3.841 1.00 0.00 O ATOM 0 H GLY A 19 4.018 -2.801 -4.596 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.671 -4.732 -6.390 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.181 -4.474 -5.539 1.00 0.00 H new ATOM 292 N THR A 20 5.428 -6.141 -3.848 1.00 0.00 N ATOM 293 CA THR A 20 5.070 -7.012 -2.742 1.00 0.00 C ATOM 294 C THR A 20 5.494 -6.403 -1.408 1.00 0.00 C ATOM 295 O THR A 20 6.553 -5.785 -1.312 1.00 0.00 O ATOM 296 CB THR A 20 5.721 -8.394 -2.905 1.00 0.00 C ATOM 297 OG1 THR A 20 7.084 -8.239 -3.324 1.00 0.00 O ATOM 298 CG2 THR A 20 4.962 -9.236 -3.920 1.00 0.00 C ATOM 0 H THR A 20 6.361 -6.305 -4.226 1.00 0.00 H new ATOM 0 HA THR A 20 3.986 -7.125 -2.749 1.00 0.00 H new ATOM 0 HB THR A 20 5.690 -8.906 -1.943 1.00 0.00 H new ATOM 0 HG1 THR A 20 7.497 -9.122 -3.426 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.443 -10.209 -4.017 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.934 -9.371 -3.585 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.965 -8.732 -4.886 1.00 0.00 H new ATOM 306 N CYS A 21 4.669 -6.582 -0.387 1.00 0.00 N ATOM 307 CA CYS A 21 4.970 -6.051 0.938 1.00 0.00 C ATOM 308 C CYS A 21 5.221 -7.197 1.911 1.00 0.00 C ATOM 309 O CYS A 21 6.126 -7.140 2.739 1.00 0.00 O ATOM 310 CB CYS A 21 3.820 -5.175 1.436 1.00 0.00 C ATOM 311 SG CYS A 21 4.264 -4.029 2.782 1.00 0.00 S ATOM 0 H CYS A 21 3.787 -7.090 -0.448 1.00 0.00 H new ATOM 0 HA CYS A 21 5.868 -5.437 0.875 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.432 -4.596 0.597 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.011 -5.821 1.779 1.00 0.00 H new ATOM 316 N GLY A 22 4.415 -8.244 1.793 1.00 0.00 N ATOM 317 CA GLY A 22 4.560 -9.399 2.653 1.00 0.00 C ATOM 318 C GLY A 22 3.608 -10.503 2.257 1.00 0.00 C ATOM 319 O GLY A 22 3.135 -10.532 1.118 1.00 0.00 O ATOM 0 H GLY A 22 3.659 -8.312 1.112 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.585 -9.765 2.603 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.375 -9.110 3.688 1.00 0.00 H new ATOM 323 N ILE A 23 3.308 -11.403 3.188 1.00 0.00 N ATOM 324 CA ILE A 23 2.394 -12.502 2.910 1.00 0.00 C ATOM 325 C ILE A 23 1.005 -11.976 2.568 1.00 0.00 C ATOM 326 O ILE A 23 0.312 -11.412 3.414 1.00 0.00 O ATOM 327 CB ILE A 23 2.301 -13.499 4.084 1.00 0.00 C ATOM 328 CG1 ILE A 23 2.063 -12.766 5.411 1.00 0.00 C ATOM 329 CG2 ILE A 23 3.563 -14.347 4.153 1.00 0.00 C ATOM 330 CD1 ILE A 23 1.858 -13.691 6.593 1.00 0.00 C ATOM 0 H ILE A 23 3.683 -11.392 4.137 1.00 0.00 H new ATOM 0 HA ILE A 23 2.800 -13.037 2.052 1.00 0.00 H new ATOM 0 HB ILE A 23 1.449 -14.156 3.911 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.914 -12.116 5.614 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.188 -12.124 5.309 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.486 -15.047 4.985 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.680 -14.902 3.222 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.428 -13.701 4.301 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.696 -13.099 7.494 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.989 -14.324 6.413 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.741 -14.316 6.723 1.00 0.00 H new ATOM 342 N ARG A 24 0.629 -12.150 1.306 1.00 0.00 N ATOM 343 CA ARG A 24 -0.659 -11.684 0.794 1.00 0.00 C ATOM 344 C ARG A 24 -0.804 -10.175 0.978 1.00 0.00 C ATOM 345 O ARG A 24 -1.916 -9.654 1.078 1.00 0.00 O ATOM 346 CB ARG A 24 -1.820 -12.411 1.480 1.00 0.00 C ATOM 347 CG ARG A 24 -1.875 -13.900 1.182 1.00 0.00 C ATOM 348 CD ARG A 24 -3.076 -14.558 1.848 1.00 0.00 C ATOM 349 NE ARG A 24 -4.349 -13.974 1.405 1.00 0.00 N ATOM 350 CZ ARG A 24 -4.864 -14.122 0.179 1.00 0.00 C ATOM 351 NH1 ARG A 24 -4.251 -14.885 -0.722 1.00 0.00 N ATOM 352 NH2 ARG A 24 -6.005 -13.517 -0.139 1.00 0.00 N ATOM 0 H ARG A 24 1.207 -12.618 0.607 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.692 -11.910 -0.272 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -1.739 -12.269 2.558 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.758 -11.953 1.167 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.925 -14.055 0.104 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -0.958 -14.376 1.530 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.072 -15.625 1.626 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.989 -14.457 2.930 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.876 -13.418 2.078 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.382 -15.362 -0.480 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -4.650 -14.993 -1.655 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.486 -12.941 0.551 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.399 -13.629 -1.073 1.00 0.00 H new ATOM 366 N PHE A 25 0.326 -9.475 1.014 1.00 0.00 N ATOM 367 CA PHE A 25 0.318 -8.031 1.181 1.00 0.00 C ATOM 368 C PHE A 25 1.062 -7.353 0.046 1.00 0.00 C ATOM 369 O PHE A 25 2.142 -7.790 -0.358 1.00 0.00 O ATOM 370 CB PHE A 25 0.952 -7.613 2.508 1.00 0.00 C ATOM 371 CG PHE A 25 0.230 -8.109 3.729 1.00 0.00 C ATOM 372 CD1 PHE A 25 -1.154 -8.077 3.798 1.00 0.00 C ATOM 373 CD2 PHE A 25 0.939 -8.606 4.811 1.00 0.00 C ATOM 374 CE1 PHE A 25 -1.815 -8.531 4.922 1.00 0.00 C ATOM 375 CE2 PHE A 25 0.282 -9.061 5.937 1.00 0.00 C ATOM 376 CZ PHE A 25 -1.097 -9.025 5.994 1.00 0.00 C ATOM 0 H PHE A 25 1.256 -9.886 0.930 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.726 -7.718 1.175 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.979 -7.977 2.536 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.999 -6.525 2.547 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.722 -7.693 2.963 1.00 0.00 H new ATOM 0 HD2 PHE A 25 2.018 -8.638 4.773 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.894 -8.500 4.963 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.847 -9.445 6.773 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.613 -9.382 6.873 1.00 0.00 H new ATOM 386 N LEU A 26 0.485 -6.275 -0.443 1.00 0.00 N ATOM 387 CA LEU A 26 1.080 -5.502 -1.523 1.00 0.00 C ATOM 388 C LEU A 26 1.663 -4.211 -0.978 1.00 0.00 C ATOM 389 O LEU A 26 1.125 -3.635 -0.042 1.00 0.00 O ATOM 390 CB LEU A 26 0.045 -5.185 -2.612 1.00 0.00 C ATOM 391 CG LEU A 26 -0.298 -6.337 -3.564 1.00 0.00 C ATOM 392 CD1 LEU A 26 -1.086 -7.428 -2.853 1.00 0.00 C ATOM 393 CD2 LEU A 26 -1.076 -5.816 -4.762 1.00 0.00 C ATOM 0 H LEU A 26 -0.406 -5.908 -0.108 1.00 0.00 H new ATOM 0 HA LEU A 26 1.875 -6.100 -1.969 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.874 -4.853 -2.128 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.414 -4.347 -3.204 1.00 0.00 H new ATOM 0 HG LEU A 26 0.637 -6.775 -3.912 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.313 -8.230 -3.556 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.494 -7.825 -2.028 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.016 -7.011 -2.465 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.313 -6.644 -5.430 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.000 -5.349 -4.421 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.473 -5.081 -5.295 1.00 0.00 H new ATOM 405 N TYR A 27 2.757 -3.753 -1.557 1.00 0.00 N ATOM 406 CA TYR A 27 3.376 -2.518 -1.110 1.00 0.00 C ATOM 407 C TYR A 27 2.594 -1.356 -1.703 1.00 0.00 C ATOM 408 O TYR A 27 2.624 -1.134 -2.912 1.00 0.00 O ATOM 409 CB TYR A 27 4.840 -2.459 -1.545 1.00 0.00 C ATOM 410 CG TYR A 27 5.722 -1.638 -0.629 1.00 0.00 C ATOM 411 CD1 TYR A 27 5.549 -1.675 0.749 1.00 0.00 C ATOM 412 CD2 TYR A 27 6.733 -0.836 -1.140 1.00 0.00 C ATOM 413 CE1 TYR A 27 6.358 -0.938 1.591 1.00 0.00 C ATOM 414 CE2 TYR A 27 7.546 -0.094 -0.304 1.00 0.00 C ATOM 415 CZ TYR A 27 7.355 -0.149 1.060 1.00 0.00 C ATOM 416 OH TYR A 27 8.162 0.589 1.895 1.00 0.00 O ATOM 0 H TYR A 27 3.233 -4.213 -2.333 1.00 0.00 H new ATOM 0 HA TYR A 27 3.357 -2.465 -0.021 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.234 -3.474 -1.598 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.893 -2.044 -2.551 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.768 -2.291 1.169 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.887 -0.791 -2.208 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.210 -0.980 2.660 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.327 0.526 -0.718 1.00 0.00 H new ATOM 0 HH TYR A 27 8.814 1.089 1.361 1.00 0.00 H new ATOM 426 N CYS A 28 1.860 -0.655 -0.863 1.00 0.00 N ATOM 427 CA CYS A 28 1.028 0.446 -1.318 1.00 0.00 C ATOM 428 C CYS A 28 1.577 1.784 -0.853 1.00 0.00 C ATOM 429 O CYS A 28 1.893 1.956 0.322 1.00 0.00 O ATOM 430 CB CYS A 28 -0.393 0.254 -0.789 1.00 0.00 C ATOM 431 SG CYS A 28 -1.032 -1.441 -0.994 1.00 0.00 S ATOM 0 H CYS A 28 1.821 -0.827 0.142 1.00 0.00 H new ATOM 0 HA CYS A 28 1.023 0.449 -2.408 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.415 0.515 0.269 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.059 0.948 -1.302 1.00 0.00 H new ATOM 436 N CYS A 29 1.678 2.733 -1.774 1.00 0.00 N ATOM 437 CA CYS A 29 2.178 4.061 -1.447 1.00 0.00 C ATOM 438 C CYS A 29 1.137 5.116 -1.821 1.00 0.00 C ATOM 439 O CYS A 29 0.911 5.387 -3.005 1.00 0.00 O ATOM 440 CB CYS A 29 3.487 4.334 -2.190 1.00 0.00 C ATOM 441 SG CYS A 29 4.783 3.080 -1.917 1.00 0.00 S ATOM 0 H CYS A 29 1.420 2.608 -2.753 1.00 0.00 H new ATOM 0 HA CYS A 29 2.367 4.110 -0.375 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.278 4.397 -3.258 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.869 5.307 -1.882 1.00 0.00 H new ATOM 446 N PRO A 30 0.471 5.704 -0.815 1.00 0.00 N ATOM 447 CA PRO A 30 -0.574 6.716 -1.026 1.00 0.00 C ATOM 448 C PRO A 30 -0.049 8.023 -1.615 1.00 0.00 C ATOM 449 O PRO A 30 1.046 8.482 -1.280 1.00 0.00 O ATOM 450 CB PRO A 30 -1.139 6.956 0.375 1.00 0.00 C ATOM 451 CG PRO A 30 -0.062 6.522 1.308 1.00 0.00 C ATOM 452 CD PRO A 30 0.664 5.405 0.614 1.00 0.00 C ATOM 0 HA PRO A 30 -1.311 6.367 -1.750 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.390 8.006 0.524 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.053 6.384 0.535 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.615 7.346 1.533 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.480 6.185 2.257 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.721 5.386 0.881 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.251 4.432 0.880 1.00 0.00 H new