USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 148 hydrogens (2 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 ALA N :NH3+ -154:sc= 0.609 (180deg=0.319) USER MOD Single : A 8 TYR OH : rot -165:sc= 1.14 USER MOD Single : A 12 LYS NZ :NH3+ -174:sc=-0.00114 (180deg=-0.0628) USER MOD Single : A 20 TYR OH : rot -20:sc= 0.6 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -7.836 -0.963 -1.289 1.00 0.00 N ATOM 2 CA ALA A 1 -7.935 -2.176 -2.118 1.00 0.00 C ATOM 3 C ALA A 1 -7.471 -3.409 -1.339 1.00 0.00 C ATOM 4 O ALA A 1 -8.257 -3.977 -0.583 1.00 0.00 O ATOM 5 CB ALA A 1 -7.202 -1.990 -3.452 1.00 0.00 C ATOM 0 H1 ALA A 1 -8.523 -0.257 -1.623 1.00 0.00 H new ATOM 0 H2 ALA A 1 -8.040 -1.202 -0.298 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.875 -0.572 -1.360 1.00 0.00 H new ATOM 0 HA ALA A 1 -8.982 -2.348 -2.367 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -7.290 -2.900 -4.046 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -7.645 -1.157 -3.997 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -6.149 -1.781 -3.263 1.00 0.00 H new ATOM 13 N LEU A 2 -6.206 -3.821 -1.504 1.00 0.00 N ATOM 14 CA LEU A 2 -5.617 -4.910 -0.737 1.00 0.00 C ATOM 15 C LEU A 2 -5.359 -4.414 0.685 1.00 0.00 C ATOM 16 O LEU A 2 -5.865 -4.985 1.649 1.00 0.00 O ATOM 17 CB LEU A 2 -4.332 -5.389 -1.431 1.00 0.00 C ATOM 18 CG LEU A 2 -3.548 -6.453 -0.644 1.00 0.00 C ATOM 19 CD1 LEU A 2 -4.364 -7.735 -0.445 1.00 0.00 C ATOM 20 CD2 LEU A 2 -2.255 -6.782 -1.398 1.00 0.00 C ATOM 0 H LEU A 2 -5.566 -3.401 -2.178 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.292 -5.765 -0.684 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -4.590 -5.794 -2.409 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -3.684 -4.530 -1.603 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.324 -6.047 0.343 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.773 -8.459 0.115 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.275 -7.505 0.108 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.626 -8.154 -1.417 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -1.694 -7.536 -0.846 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -2.499 -7.165 -2.389 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -1.651 -5.880 -1.496 1.00 0.00 H new ATOM 32 N CYS A 3 -4.579 -3.334 0.794 1.00 0.00 N ATOM 33 CA CYS A 3 -4.304 -2.627 2.038 1.00 0.00 C ATOM 34 C CYS A 3 -5.373 -1.530 2.221 1.00 0.00 C ATOM 35 O CYS A 3 -6.288 -1.451 1.400 1.00 0.00 O ATOM 36 CB CYS A 3 -2.861 -2.111 1.948 1.00 0.00 C ATOM 37 SG CYS A 3 -1.639 -3.413 1.632 1.00 0.00 S ATOM 0 H CYS A 3 -4.109 -2.918 -0.010 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.369 -3.256 2.926 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.800 -1.367 1.154 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.607 -1.605 2.879 1.00 0.00 H new ATOM 42 N PRO A 4 -5.320 -0.688 3.271 1.00 0.00 N ATOM 43 CA PRO A 4 -6.318 0.351 3.502 1.00 0.00 C ATOM 44 C PRO A 4 -6.492 1.288 2.303 1.00 0.00 C ATOM 45 O PRO A 4 -5.510 1.699 1.688 1.00 0.00 O ATOM 46 CB PRO A 4 -5.855 1.102 4.752 1.00 0.00 C ATOM 47 CG PRO A 4 -5.107 0.018 5.524 1.00 0.00 C ATOM 48 CD PRO A 4 -4.402 -0.735 4.398 1.00 0.00 C ATOM 0 HA PRO A 4 -7.305 -0.090 3.642 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.209 1.944 4.504 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.695 1.501 5.321 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.401 0.439 6.240 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -5.784 -0.626 6.085 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.449 -0.268 4.149 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.187 -1.764 4.687 1.00 0.00 H new ATOM 56 N ALA A 5 -7.752 1.608 1.980 1.00 0.00 N ATOM 57 CA ALA A 5 -8.154 2.364 0.799 1.00 0.00 C ATOM 58 C ALA A 5 -7.381 3.674 0.630 1.00 0.00 C ATOM 59 O ALA A 5 -6.994 4.010 -0.486 1.00 0.00 O ATOM 60 CB ALA A 5 -9.659 2.636 0.861 1.00 0.00 C ATOM 0 H ALA A 5 -8.545 1.334 2.560 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.915 1.756 -0.074 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.963 3.201 -0.020 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.199 1.690 0.889 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.888 3.212 1.758 1.00 0.00 H new ATOM 66 N VAL A 6 -7.159 4.403 1.732 1.00 0.00 N ATOM 67 CA VAL A 6 -6.465 5.687 1.756 1.00 0.00 C ATOM 68 C VAL A 6 -5.101 5.638 1.055 1.00 0.00 C ATOM 69 O VAL A 6 -4.699 6.620 0.434 1.00 0.00 O ATOM 70 CB VAL A 6 -6.360 6.192 3.207 1.00 0.00 C ATOM 71 CG1 VAL A 6 -5.484 5.292 4.092 1.00 0.00 C ATOM 72 CG2 VAL A 6 -5.833 7.631 3.259 1.00 0.00 C ATOM 0 H VAL A 6 -7.469 4.102 2.656 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.055 6.402 1.182 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.374 6.162 3.606 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.448 5.699 5.102 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.906 4.288 4.120 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.475 5.250 3.682 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.770 7.958 4.297 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.843 7.672 2.805 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.511 8.287 2.712 1.00 0.00 H new ATOM 82 N CYS A 7 -4.393 4.505 1.142 1.00 0.00 N ATOM 83 CA CYS A 7 -3.094 4.326 0.509 1.00 0.00 C ATOM 84 C CYS A 7 -3.168 4.496 -1.008 1.00 0.00 C ATOM 85 O CYS A 7 -2.239 5.016 -1.620 1.00 0.00 O ATOM 86 CB CYS A 7 -2.531 2.949 0.859 1.00 0.00 C ATOM 87 SG CYS A 7 -2.006 2.789 2.580 1.00 0.00 S ATOM 0 H CYS A 7 -4.713 3.686 1.658 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.429 5.101 0.891 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.288 2.194 0.649 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.682 2.739 0.209 1.00 0.00 H new ATOM 92 N TYR A 8 -4.268 4.051 -1.615 1.00 0.00 N ATOM 93 CA TYR A 8 -4.476 4.111 -3.051 1.00 0.00 C ATOM 94 C TYR A 8 -5.149 5.441 -3.395 1.00 0.00 C ATOM 95 O TYR A 8 -4.725 6.134 -4.317 1.00 0.00 O ATOM 96 CB TYR A 8 -5.311 2.901 -3.486 1.00 0.00 C ATOM 97 CG TYR A 8 -4.734 1.575 -3.017 1.00 0.00 C ATOM 98 CD1 TYR A 8 -5.072 1.076 -1.746 1.00 0.00 C ATOM 99 CD2 TYR A 8 -3.798 0.883 -3.809 1.00 0.00 C ATOM 100 CE1 TYR A 8 -4.507 -0.123 -1.286 1.00 0.00 C ATOM 101 CE2 TYR A 8 -3.255 -0.335 -3.358 1.00 0.00 C ATOM 102 CZ TYR A 8 -3.618 -0.842 -2.098 1.00 0.00 C ATOM 103 OH TYR A 8 -3.115 -2.028 -1.652 1.00 0.00 O ATOM 0 H TYR A 8 -5.049 3.633 -1.109 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.530 4.067 -3.591 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.323 3.007 -3.096 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.387 2.892 -4.573 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.768 1.617 -1.123 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.496 1.287 -4.764 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -4.758 -0.494 -0.303 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.560 -0.880 -3.980 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.345 -2.284 -2.202 1.00 0.00 H new ATOM 113 N VAL A 9 -6.189 5.795 -2.632 1.00 0.00 N ATOM 114 CA VAL A 9 -6.946 7.024 -2.786 1.00 0.00 C ATOM 115 C VAL A 9 -6.235 8.143 -2.018 1.00 0.00 C ATOM 116 O VAL A 9 -6.605 8.461 -0.888 1.00 0.00 O ATOM 117 CB VAL A 9 -8.398 6.802 -2.315 1.00 0.00 C ATOM 118 CG1 VAL A 9 -9.260 8.044 -2.583 1.00 0.00 C ATOM 119 CG2 VAL A 9 -9.039 5.611 -3.043 1.00 0.00 C ATOM 0 H VAL A 9 -6.531 5.210 -1.869 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.997 7.323 -3.833 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.356 6.603 -1.244 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.279 7.860 -2.241 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.846 8.897 -2.046 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.269 8.257 -3.652 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.062 5.478 -2.691 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.046 5.802 -4.116 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.464 4.708 -2.839 1.00 0.00 H new ATOM 129 N GLY A 10 -5.216 8.744 -2.645 1.00 0.00 N ATOM 130 CA GLY A 10 -4.566 9.955 -2.161 1.00 0.00 C ATOM 131 C GLY A 10 -3.184 9.691 -1.568 1.00 0.00 C ATOM 132 O GLY A 10 -2.211 10.317 -1.988 1.00 0.00 O ATOM 0 H GLY A 10 -4.818 8.392 -3.516 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.474 10.665 -2.983 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.197 10.423 -1.405 1.00 0.00 H new ATOM 136 N GLY A 11 -3.093 8.786 -0.584 1.00 0.00 N ATOM 137 CA GLY A 11 -1.875 8.539 0.178 1.00 0.00 C ATOM 138 C GLY A 11 -0.897 7.641 -0.578 1.00 0.00 C ATOM 139 O GLY A 11 -0.578 6.552 -0.109 1.00 0.00 O ATOM 0 H GLY A 11 -3.877 8.201 -0.296 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.392 9.489 0.407 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.131 8.074 1.130 1.00 0.00 H new ATOM 143 N LYS A 12 -0.423 8.110 -1.738 1.00 0.00 N ATOM 144 CA LYS A 12 0.373 7.364 -2.709 1.00 0.00 C ATOM 145 C LYS A 12 1.609 6.656 -2.140 1.00 0.00 C ATOM 146 O LYS A 12 2.065 5.683 -2.737 1.00 0.00 O ATOM 147 CB LYS A 12 0.750 8.281 -3.879 1.00 0.00 C ATOM 148 CG LYS A 12 1.665 9.439 -3.456 1.00 0.00 C ATOM 149 CD LYS A 12 1.889 10.428 -4.606 1.00 0.00 C ATOM 150 CE LYS A 12 2.607 9.830 -5.823 1.00 0.00 C ATOM 151 NZ LYS A 12 3.917 9.256 -5.470 1.00 0.00 N ATOM 0 H LYS A 12 -0.595 9.070 -2.036 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.265 6.549 -3.052 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.248 7.693 -4.650 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.159 8.686 -4.325 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.224 9.961 -2.607 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.624 9.043 -3.123 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.924 10.820 -4.925 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.470 11.273 -4.235 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.981 9.056 -6.268 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.743 10.604 -6.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.409 8.956 -6.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.488 9.972 -4.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.780 8.434 -4.847 1.00 0.00 H new ATOM 165 N ALA A 13 2.154 7.131 -1.011 1.00 0.00 N ATOM 166 CA ALA A 13 3.280 6.506 -0.326 1.00 0.00 C ATOM 167 C ALA A 13 3.008 6.397 1.179 1.00 0.00 C ATOM 168 O ALA A 13 3.919 6.561 1.989 1.00 0.00 O ATOM 169 CB ALA A 13 4.554 7.301 -0.628 1.00 0.00 C ATOM 0 H ALA A 13 1.815 7.973 -0.546 1.00 0.00 H new ATOM 0 HA ALA A 13 3.417 5.488 -0.692 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.400 6.839 -0.119 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.735 7.304 -1.703 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.435 8.326 -0.277 1.00 0.00 H new ATOM 175 N LEU A 14 1.754 6.109 1.549 1.00 0.00 N ATOM 176 CA LEU A 14 1.339 5.878 2.927 1.00 0.00 C ATOM 177 C LEU A 14 1.656 4.423 3.285 1.00 0.00 C ATOM 178 O LEU A 14 2.237 4.152 4.334 1.00 0.00 O ATOM 179 CB LEU A 14 -0.156 6.219 3.054 1.00 0.00 C ATOM 180 CG LEU A 14 -0.722 6.437 4.470 1.00 0.00 C ATOM 181 CD1 LEU A 14 -0.608 5.217 5.390 1.00 0.00 C ATOM 182 CD2 LEU A 14 -0.110 7.666 5.153 1.00 0.00 C ATOM 0 H LEU A 14 0.988 6.030 0.880 1.00 0.00 H new ATOM 0 HA LEU A 14 1.875 6.515 3.630 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.344 7.123 2.475 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.724 5.416 2.585 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.786 6.609 4.310 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.030 5.457 6.366 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.154 4.380 4.954 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.441 4.945 5.505 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.539 7.780 6.149 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.969 7.537 5.235 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.325 8.556 4.561 1.00 0.00 H new ATOM 194 N CYS A 15 1.307 3.491 2.389 1.00 0.00 N ATOM 195 CA CYS A 15 1.580 2.069 2.545 1.00 0.00 C ATOM 196 C CYS A 15 2.959 1.752 1.955 1.00 0.00 C ATOM 197 O CYS A 15 3.480 2.533 1.160 1.00 0.00 O ATOM 198 CB CYS A 15 0.519 1.265 1.783 1.00 0.00 C ATOM 199 SG CYS A 15 -1.064 0.977 2.617 1.00 0.00 S ATOM 0 H CYS A 15 0.819 3.715 1.522 1.00 0.00 H new ATOM 0 HA CYS A 15 1.558 1.806 3.603 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.317 1.779 0.844 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.948 0.296 1.530 1.00 0.00 H new ATOM 204 N PRO A 16 3.562 0.606 2.318 1.00 0.00 N ATOM 205 CA PRO A 16 4.792 0.130 1.703 1.00 0.00 C ATOM 206 C PRO A 16 4.547 -0.315 0.257 1.00 0.00 C ATOM 207 O PRO A 16 3.405 -0.473 -0.173 1.00 0.00 O ATOM 208 CB PRO A 16 5.253 -1.040 2.578 1.00 0.00 C ATOM 209 CG PRO A 16 3.939 -1.593 3.126 1.00 0.00 C ATOM 210 CD PRO A 16 3.114 -0.325 3.342 1.00 0.00 C ATOM 0 HA PRO A 16 5.549 0.912 1.649 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.796 -1.787 2.000 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.917 -0.710 3.377 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.460 -2.274 2.423 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.086 -2.145 4.054 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.047 -0.529 3.248 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.274 0.082 4.340 1.00 0.00 H new ATOM 218 N ASP A 17 5.643 -0.522 -0.483 1.00 0.00 N ATOM 219 CA ASP A 17 5.642 -0.910 -1.890 1.00 0.00 C ATOM 220 C ASP A 17 4.773 -2.141 -2.154 1.00 0.00 C ATOM 221 O ASP A 17 4.065 -2.177 -3.157 1.00 0.00 O ATOM 222 CB ASP A 17 7.078 -1.166 -2.358 1.00 0.00 C ATOM 223 CG ASP A 17 7.947 0.083 -2.232 1.00 0.00 C ATOM 224 OD1 ASP A 17 8.497 0.282 -1.127 1.00 0.00 O ATOM 225 OD2 ASP A 17 8.043 0.816 -3.240 1.00 0.00 O ATOM 0 H ASP A 17 6.584 -0.419 -0.102 1.00 0.00 H new ATOM 0 HA ASP A 17 5.210 -0.086 -2.457 1.00 0.00 H new ATOM 0 HB2 ASP A 17 7.514 -1.973 -1.769 1.00 0.00 H new ATOM 0 HB3 ASP A 17 7.068 -1.499 -3.396 1.00 0.00 H new ATOM 230 N VAL A 18 4.834 -3.132 -1.253 1.00 0.00 N ATOM 231 CA VAL A 18 4.124 -4.406 -1.330 1.00 0.00 C ATOM 232 C VAL A 18 2.644 -4.216 -1.683 1.00 0.00 C ATOM 233 O VAL A 18 2.112 -4.933 -2.528 1.00 0.00 O ATOM 234 CB VAL A 18 4.290 -5.168 0.000 1.00 0.00 C ATOM 235 CG1 VAL A 18 3.520 -6.497 -0.017 1.00 0.00 C ATOM 236 CG2 VAL A 18 5.768 -5.472 0.284 1.00 0.00 C ATOM 0 H VAL A 18 5.408 -3.058 -0.413 1.00 0.00 H new ATOM 0 HA VAL A 18 4.561 -4.996 -2.136 1.00 0.00 H new ATOM 0 HB VAL A 18 3.889 -4.523 0.781 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.658 -7.010 0.935 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.459 -6.301 -0.173 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.896 -7.125 -0.825 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.854 -6.010 1.228 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.175 -6.084 -0.521 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.326 -4.538 0.346 1.00 0.00 H new ATOM 246 N CYS A 19 1.985 -3.252 -1.030 1.00 0.00 N ATOM 247 CA CYS A 19 0.570 -2.960 -1.217 1.00 0.00 C ATOM 248 C CYS A 19 0.246 -2.538 -2.650 1.00 0.00 C ATOM 249 O CYS A 19 -0.830 -2.861 -3.150 1.00 0.00 O ATOM 250 CB CYS A 19 0.156 -1.861 -0.237 1.00 0.00 C ATOM 251 SG CYS A 19 0.130 -2.394 1.493 1.00 0.00 S ATOM 0 H CYS A 19 2.434 -2.645 -0.345 1.00 0.00 H new ATOM 0 HA CYS A 19 0.008 -3.874 -1.023 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.842 -1.020 -0.338 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.835 -1.498 -0.510 1.00 0.00 H new ATOM 256 N TYR A 20 1.162 -1.813 -3.301 1.00 0.00 N ATOM 257 CA TYR A 20 0.950 -1.243 -4.623 1.00 0.00 C ATOM 258 C TYR A 20 1.382 -2.222 -5.715 1.00 0.00 C ATOM 259 O TYR A 20 0.639 -2.436 -6.671 1.00 0.00 O ATOM 260 CB TYR A 20 1.714 0.082 -4.730 1.00 0.00 C ATOM 261 CG TYR A 20 1.358 1.097 -3.658 1.00 0.00 C ATOM 262 CD1 TYR A 20 0.031 1.545 -3.525 1.00 0.00 C ATOM 263 CD2 TYR A 20 2.353 1.612 -2.806 1.00 0.00 C ATOM 264 CE1 TYR A 20 -0.302 2.491 -2.542 1.00 0.00 C ATOM 265 CE2 TYR A 20 2.025 2.583 -1.844 1.00 0.00 C ATOM 266 CZ TYR A 20 0.699 3.028 -1.711 1.00 0.00 C ATOM 267 OH TYR A 20 0.398 3.978 -0.779 1.00 0.00 O ATOM 0 H TYR A 20 2.083 -1.606 -2.913 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.113 -1.050 -4.766 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.783 -0.123 -4.679 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.521 0.521 -5.709 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.735 1.160 -4.182 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.371 1.260 -2.892 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.328 2.807 -2.423 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.795 2.989 -1.205 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.451 4.408 -1.012 1.00 0.00 H new ATOM 277 N VAL A 21 2.580 -2.803 -5.575 1.00 0.00 N ATOM 278 CA VAL A 21 3.178 -3.720 -6.536 1.00 0.00 C ATOM 279 C VAL A 21 3.810 -4.900 -5.795 1.00 0.00 C ATOM 280 O VAL A 21 4.313 -4.750 -4.685 1.00 0.00 O ATOM 281 CB VAL A 21 4.211 -2.986 -7.414 1.00 0.00 C ATOM 282 CG1 VAL A 21 3.533 -1.939 -8.306 1.00 0.00 C ATOM 283 CG2 VAL A 21 5.322 -2.312 -6.596 1.00 0.00 C ATOM 0 H VAL A 21 3.173 -2.638 -4.762 1.00 0.00 H new ATOM 0 HA VAL A 21 2.403 -4.105 -7.198 1.00 0.00 H new ATOM 0 HB VAL A 21 4.674 -3.754 -8.034 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.285 -1.437 -8.914 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.809 -2.429 -8.956 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.022 -1.205 -7.682 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.018 -1.812 -7.270 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.882 -1.579 -5.920 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.856 -3.066 -6.017 1.00 0.00 H new HETATM 293 N NH2 A 22 3.787 -6.084 -6.409 1.00 0.00 N TER 296 NH2 A 22