USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 209 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 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.364 X(o=-0.36,f=-0.012) USER MOD Single : A 12 LYS NZ :NH3+ 148:sc= 0.911 (180deg=-1.27) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.00626 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot -156:sc= -4.72! USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 5 3.332 2.975 0.312 1.00 0.00 N ATOM 59 CA TYR A 5 3.597 1.825 1.168 1.00 0.00 C ATOM 60 C TYR A 5 3.033 0.542 0.570 1.00 0.00 C ATOM 61 O TYR A 5 1.941 0.536 -0.002 1.00 0.00 O ATOM 62 CB TYR A 5 2.970 2.024 2.554 1.00 0.00 C ATOM 63 CG TYR A 5 3.341 3.320 3.243 1.00 0.00 C ATOM 64 CD1 TYR A 5 4.453 3.397 4.070 1.00 0.00 C ATOM 65 CD2 TYR A 5 2.566 4.461 3.078 1.00 0.00 C ATOM 66 CE1 TYR A 5 4.784 4.576 4.712 1.00 0.00 C ATOM 67 CE2 TYR A 5 2.890 5.643 3.714 1.00 0.00 C ATOM 68 CZ TYR A 5 3.999 5.696 4.529 1.00 0.00 C ATOM 69 OH TYR A 5 4.326 6.872 5.167 1.00 0.00 O ATOM 0 HA TYR A 5 4.680 1.739 1.254 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.885 1.980 2.455 1.00 0.00 H new ATOM 0 HB3 TYR A 5 3.266 1.192 3.193 1.00 0.00 H new ATOM 0 HD1 TYR A 5 5.070 2.522 4.214 1.00 0.00 H new ATOM 0 HD2 TYR A 5 1.695 4.423 2.441 1.00 0.00 H new ATOM 0 HE1 TYR A 5 5.652 4.620 5.353 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.277 6.521 3.573 1.00 0.00 H new ATOM 0 HH TYR A 5 3.673 7.564 4.932 1.00 0.00 H new ATOM 79 N CYS A 6 3.769 -0.549 0.742 1.00 0.00 N ATOM 80 CA CYS A 6 3.335 -1.855 0.268 1.00 0.00 C ATOM 81 C CYS A 6 2.358 -2.453 1.263 1.00 0.00 C ATOM 82 O CYS A 6 2.608 -2.450 2.471 1.00 0.00 O ATOM 83 CB CYS A 6 4.515 -2.814 0.112 1.00 0.00 C ATOM 84 SG CYS A 6 5.669 -2.392 -1.229 1.00 0.00 S ATOM 0 H CYS A 6 4.675 -0.553 1.210 1.00 0.00 H new ATOM 0 HA CYS A 6 2.863 -1.717 -0.705 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.067 -2.844 1.051 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.128 -3.818 -0.063 1.00 0.00 H new ATOM 89 N ARG A 7 1.256 -2.966 0.763 1.00 0.00 N ATOM 90 CA ARG A 7 0.249 -3.575 1.620 1.00 0.00 C ATOM 91 C ARG A 7 -0.267 -4.851 0.990 1.00 0.00 C ATOM 92 O ARG A 7 -0.457 -4.928 -0.221 1.00 0.00 O ATOM 93 CB ARG A 7 -0.902 -2.612 1.899 1.00 0.00 C ATOM 94 CG ARG A 7 -0.432 -1.259 2.409 1.00 0.00 C ATOM 95 CD ARG A 7 -1.568 -0.420 2.959 1.00 0.00 C ATOM 96 NE ARG A 7 -1.079 0.845 3.510 1.00 0.00 N ATOM 97 CZ ARG A 7 -0.301 0.955 4.588 1.00 0.00 C ATOM 98 NH1 ARG A 7 0.021 -0.118 5.309 1.00 0.00 N ATOM 99 NH2 ARG A 7 0.145 2.149 4.946 1.00 0.00 N ATOM 0 H ARG A 7 1.029 -2.976 -0.231 1.00 0.00 H new ATOM 0 HA ARG A 7 0.717 -3.815 2.575 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.479 -2.470 0.985 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.572 -3.058 2.633 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.316 -1.408 3.188 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.056 -0.718 1.598 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.290 -0.219 2.168 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.092 -0.978 3.735 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.353 1.705 3.035 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.328 -1.038 5.039 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.617 -0.020 6.131 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.107 2.972 4.399 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.741 2.245 5.768 1.00 0.00 H new ATOM 113 N LYS A 8 -0.464 -5.853 1.819 1.00 0.00 N ATOM 114 CA LYS A 8 -0.932 -7.145 1.352 1.00 0.00 C ATOM 115 C LYS A 8 -2.446 -7.176 1.179 1.00 0.00 C ATOM 116 O LYS A 8 -3.203 -6.734 2.049 1.00 0.00 O ATOM 117 CB LYS A 8 -0.457 -8.264 2.297 1.00 0.00 C ATOM 118 CG LYS A 8 -0.826 -8.065 3.763 1.00 0.00 C ATOM 119 CD LYS A 8 -2.131 -8.762 4.118 1.00 0.00 C ATOM 120 CE LYS A 8 -2.482 -8.578 5.585 1.00 0.00 C ATOM 121 NZ LYS A 8 -3.739 -9.288 5.948 1.00 0.00 N ATOM 0 H LYS A 8 -0.307 -5.800 2.825 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.498 -7.317 0.367 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.878 -9.210 1.957 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.627 -8.350 2.219 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.025 -8.450 4.395 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.914 -6.999 3.974 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.936 -8.366 3.498 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.049 -9.825 3.893 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.664 -8.948 6.203 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.590 -7.515 5.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.944 -9.138 6.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.525 -8.917 5.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.628 -10.306 5.765 1.00 0.00 H new ATOM 135 N GLY A 9 -2.873 -7.707 0.047 1.00 0.00 N ATOM 136 CA GLY A 9 -4.289 -7.816 -0.252 1.00 0.00 C ATOM 137 C GLY A 9 -4.859 -6.581 -0.912 1.00 0.00 C ATOM 138 O GLY A 9 -5.440 -6.664 -1.992 1.00 0.00 O ATOM 0 H GLY A 9 -2.258 -8.070 -0.681 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.450 -8.675 -0.904 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.834 -8.010 0.672 1.00 0.00 H new ATOM 142 N HIS A 10 -4.693 -5.436 -0.266 1.00 0.00 N ATOM 143 CA HIS A 10 -5.196 -4.172 -0.796 1.00 0.00 C ATOM 144 C HIS A 10 -4.768 -3.003 0.076 1.00 0.00 C ATOM 145 O HIS A 10 -4.316 -3.190 1.208 1.00 0.00 O ATOM 146 CB HIS A 10 -6.731 -4.180 -0.944 1.00 0.00 C ATOM 147 CG HIS A 10 -7.504 -4.404 0.330 1.00 0.00 C ATOM 148 ND1 HIS A 10 -8.882 -4.467 0.362 1.00 0.00 N ATOM 149 CD2 HIS A 10 -7.097 -4.578 1.614 1.00 0.00 C ATOM 150 CE1 HIS A 10 -9.287 -4.667 1.604 1.00 0.00 C ATOM 151 NE2 HIS A 10 -8.225 -4.739 2.383 1.00 0.00 N ATOM 0 H HIS A 10 -4.212 -5.354 0.630 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.760 -4.052 -1.788 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.042 -3.228 -1.375 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -7.006 -4.957 -1.657 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -6.076 -4.588 1.966 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -10.314 -4.756 1.927 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -8.239 -4.890 3.392 1.00 0.00 H new ATOM 160 N CYS A 11 -4.918 -1.807 -0.464 1.00 0.00 N ATOM 161 CA CYS A 11 -4.557 -0.584 0.236 1.00 0.00 C ATOM 162 C CYS A 11 -5.535 -0.281 1.356 1.00 0.00 C ATOM 163 O CYS A 11 -6.676 -0.748 1.355 1.00 0.00 O ATOM 164 CB CYS A 11 -4.552 0.594 -0.735 1.00 0.00 C ATOM 165 SG CYS A 11 -3.881 0.180 -2.370 1.00 0.00 S ATOM 0 H CYS A 11 -5.293 -1.654 -1.400 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.563 -0.730 0.660 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.571 0.963 -0.852 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.966 1.407 -0.305 1.00 0.00 H new ATOM 170 N LYS A 12 -5.091 0.550 2.278 1.00 0.00 N ATOM 171 CA LYS A 12 -5.925 0.986 3.373 1.00 0.00 C ATOM 172 C LYS A 12 -6.695 2.209 2.898 1.00 0.00 C ATOM 173 O LYS A 12 -6.205 2.933 2.029 1.00 0.00 O ATOM 174 CB LYS A 12 -5.076 1.324 4.606 1.00 0.00 C ATOM 175 CG LYS A 12 -5.868 1.973 5.737 1.00 0.00 C ATOM 176 CD LYS A 12 -4.964 2.524 6.832 1.00 0.00 C ATOM 177 CE LYS A 12 -3.901 3.462 6.277 1.00 0.00 C ATOM 178 NZ LYS A 12 -4.460 4.446 5.307 1.00 0.00 N ATOM 0 H LYS A 12 -4.148 0.938 2.287 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.612 0.192 3.667 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.611 0.411 4.977 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.269 1.994 4.308 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.479 2.780 5.333 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.551 1.240 6.167 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.568 3.056 7.567 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.481 1.697 7.354 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.427 3.997 7.100 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.123 2.876 5.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.923 5.335 5.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.389 4.062 4.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.458 4.629 5.534 1.00 0.00 H new ATOM 192 N ARG A 13 -7.887 2.433 3.442 1.00 0.00 N ATOM 193 CA ARG A 13 -8.698 3.579 3.043 1.00 0.00 C ATOM 194 C ARG A 13 -7.860 4.855 3.060 1.00 0.00 C ATOM 195 O ARG A 13 -7.349 5.261 4.108 1.00 0.00 O ATOM 196 CB ARG A 13 -9.907 3.732 3.971 1.00 0.00 C ATOM 197 CG ARG A 13 -10.883 2.564 3.910 1.00 0.00 C ATOM 198 CD ARG A 13 -11.547 2.455 2.544 1.00 0.00 C ATOM 199 NE ARG A 13 -12.400 3.612 2.241 1.00 0.00 N ATOM 200 CZ ARG A 13 -13.564 3.875 2.849 1.00 0.00 C ATOM 201 NH1 ARG A 13 -14.046 3.044 3.770 1.00 0.00 N ATOM 202 NH2 ARG A 13 -14.252 4.966 2.522 1.00 0.00 N ATOM 0 H ARG A 13 -8.311 1.841 4.156 1.00 0.00 H new ATOM 0 HA ARG A 13 -9.057 3.407 2.028 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.554 3.845 4.996 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.437 4.649 3.714 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -10.355 1.637 4.133 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -11.647 2.688 4.677 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.779 2.363 1.776 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -12.147 1.545 2.506 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.084 4.259 1.518 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -13.528 2.201 4.017 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -14.933 3.251 4.229 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.893 5.601 1.809 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -15.139 5.167 2.984 1.00 0.00 H new ATOM 216 N GLY A 14 -7.695 5.456 1.888 1.00 0.00 N ATOM 217 CA GLY A 14 -6.901 6.658 1.780 1.00 0.00 C ATOM 218 C GLY A 14 -5.766 6.521 0.781 1.00 0.00 C ATOM 219 O GLY A 14 -5.362 7.503 0.158 1.00 0.00 O ATOM 0 H GLY A 14 -8.099 5.129 1.010 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -7.543 7.487 1.483 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.491 6.907 2.759 1.00 0.00 H new ATOM 223 N GLU A 15 -5.239 5.309 0.634 1.00 0.00 N ATOM 224 CA GLU A 15 -4.141 5.068 -0.279 1.00 0.00 C ATOM 225 C GLU A 15 -4.626 4.517 -1.614 1.00 0.00 C ATOM 226 O GLU A 15 -5.408 3.569 -1.667 1.00 0.00 O ATOM 227 CB GLU A 15 -3.143 4.115 0.372 1.00 0.00 C ATOM 228 CG GLU A 15 -2.377 4.762 1.510 1.00 0.00 C ATOM 229 CD GLU A 15 -2.172 3.836 2.683 1.00 0.00 C ATOM 230 OE1 GLU A 15 -3.179 3.393 3.272 1.00 0.00 O ATOM 231 OE2 GLU A 15 -1.013 3.552 3.028 1.00 0.00 O ATOM 0 H GLU A 15 -5.559 4.482 1.138 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.651 6.019 -0.489 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.673 3.240 0.747 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.438 3.762 -0.381 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.406 5.096 1.144 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.914 5.650 1.844 1.00 0.00 H new ATOM 238 N ARG A 16 -4.142 5.121 -2.687 1.00 0.00 N ATOM 239 CA ARG A 16 -4.493 4.708 -4.037 1.00 0.00 C ATOM 240 C ARG A 16 -3.451 3.738 -4.576 1.00 0.00 C ATOM 241 O ARG A 16 -2.255 3.933 -4.373 1.00 0.00 O ATOM 242 CB ARG A 16 -4.603 5.919 -4.964 1.00 0.00 C ATOM 243 CG ARG A 16 -5.830 6.779 -4.711 1.00 0.00 C ATOM 244 CD ARG A 16 -7.118 6.009 -4.983 1.00 0.00 C ATOM 245 NE ARG A 16 -7.181 5.488 -6.355 1.00 0.00 N ATOM 246 CZ ARG A 16 -7.309 6.244 -7.451 1.00 0.00 C ATOM 247 NH1 ARG A 16 -7.445 7.564 -7.350 1.00 0.00 N ATOM 248 NH2 ARG A 16 -7.314 5.674 -8.654 1.00 0.00 N ATOM 0 H ARG A 16 -3.496 5.910 -2.648 1.00 0.00 H new ATOM 0 HA ARG A 16 -5.462 4.210 -4.000 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.710 6.534 -4.849 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.621 5.573 -5.997 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.825 7.128 -3.678 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -5.793 7.664 -5.346 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.198 5.181 -4.279 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -7.973 6.662 -4.806 1.00 0.00 H new ATOM 0 HE ARG A 16 -7.123 4.477 -6.481 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.452 8.007 -6.431 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.542 8.133 -8.191 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.220 4.662 -8.739 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.412 6.249 -9.491 1.00 0.00 H new ATOM 262 N VAL A 17 -3.905 2.695 -5.252 1.00 0.00 N ATOM 263 CA VAL A 17 -3.005 1.696 -5.811 1.00 0.00 C ATOM 264 C VAL A 17 -2.122 2.298 -6.896 1.00 0.00 C ATOM 265 O VAL A 17 -2.616 2.849 -7.880 1.00 0.00 O ATOM 266 CB VAL A 17 -3.777 0.505 -6.422 1.00 0.00 C ATOM 267 CG1 VAL A 17 -2.836 -0.651 -6.725 1.00 0.00 C ATOM 268 CG2 VAL A 17 -4.909 0.056 -5.510 1.00 0.00 C ATOM 0 H VAL A 17 -4.894 2.517 -5.428 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.390 1.341 -4.984 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.218 0.840 -7.360 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.402 -1.478 -7.154 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.076 -0.325 -7.434 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.355 -0.980 -5.804 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.433 -0.783 -5.967 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.500 -0.252 -4.548 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.605 0.881 -5.361 1.00 0.00 H new ATOM 278 N ARG A 18 -0.820 2.167 -6.713 1.00 0.00 N ATOM 279 CA ARG A 18 0.151 2.663 -7.674 1.00 0.00 C ATOM 280 C ARG A 18 0.650 1.505 -8.517 1.00 0.00 C ATOM 281 O ARG A 18 0.951 1.657 -9.701 1.00 0.00 O ATOM 282 CB ARG A 18 1.330 3.334 -6.967 1.00 0.00 C ATOM 283 CG ARG A 18 2.374 3.888 -7.926 1.00 0.00 C ATOM 284 CD ARG A 18 3.646 4.290 -7.195 1.00 0.00 C ATOM 285 NE ARG A 18 4.666 4.835 -8.099 1.00 0.00 N ATOM 286 CZ ARG A 18 5.303 4.127 -9.037 1.00 0.00 C ATOM 287 NH1 ARG A 18 5.048 2.830 -9.196 1.00 0.00 N ATOM 288 NH2 ARG A 18 6.205 4.721 -9.814 1.00 0.00 N ATOM 0 H ARG A 18 -0.406 1.716 -5.897 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.331 3.407 -8.308 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.956 4.144 -6.342 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.805 2.612 -6.303 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.609 3.139 -8.682 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.966 4.752 -8.450 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.405 5.033 -6.435 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.052 3.422 -6.675 1.00 0.00 H new ATOM 0 HE ARG A 18 4.905 5.822 -8.005 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.362 2.368 -8.599 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.539 2.298 -9.914 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.408 5.713 -9.693 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.693 4.184 -10.531 1.00 0.00 H new ATOM 302 N GLY A 19 0.741 0.343 -7.888 1.00 0.00 N ATOM 303 CA GLY A 19 1.205 -0.837 -8.584 1.00 0.00 C ATOM 304 C GLY A 19 1.310 -2.039 -7.675 1.00 0.00 C ATOM 305 O GLY A 19 0.672 -2.094 -6.627 1.00 0.00 O ATOM 0 H GLY A 19 0.501 0.197 -6.907 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.523 -1.063 -9.404 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.180 -0.634 -9.027 1.00 0.00 H new ATOM 309 N THR A 20 2.119 -2.999 -8.078 1.00 0.00 N ATOM 310 CA THR A 20 2.319 -4.216 -7.309 1.00 0.00 C ATOM 311 C THR A 20 3.692 -4.232 -6.643 1.00 0.00 C ATOM 312 O THR A 20 4.674 -3.766 -7.221 1.00 0.00 O ATOM 313 CB THR A 20 2.173 -5.455 -8.208 1.00 0.00 C ATOM 314 OG1 THR A 20 2.857 -5.234 -9.450 1.00 0.00 O ATOM 315 CG2 THR A 20 0.706 -5.764 -8.475 1.00 0.00 C ATOM 0 H THR A 20 2.656 -2.960 -8.945 1.00 0.00 H new ATOM 0 HA THR A 20 1.554 -4.240 -6.533 1.00 0.00 H new ATOM 0 HB THR A 20 2.615 -6.308 -7.694 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.764 -6.026 -10.020 1.00 0.00 H new ATOM 0 HG21 THR A 20 0.630 -6.644 -9.113 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.197 -5.955 -7.530 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.240 -4.914 -8.973 1.00 0.00 H new ATOM 323 N CYS A 21 3.751 -4.774 -5.436 1.00 0.00 N ATOM 324 CA CYS A 21 5.001 -4.865 -4.693 1.00 0.00 C ATOM 325 C CYS A 21 5.596 -6.254 -4.822 1.00 0.00 C ATOM 326 O CYS A 21 6.808 -6.422 -4.931 1.00 0.00 O ATOM 327 CB CYS A 21 4.770 -4.528 -3.222 1.00 0.00 C ATOM 328 SG CYS A 21 4.581 -2.746 -2.903 1.00 0.00 S ATOM 0 H CYS A 21 2.943 -5.160 -4.947 1.00 0.00 H new ATOM 0 HA CYS A 21 5.703 -4.145 -5.113 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.877 -5.047 -2.875 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.607 -4.907 -2.635 1.00 0.00 H new ATOM 333 N GLY A 22 4.727 -7.245 -4.812 1.00 0.00 N ATOM 334 CA GLY A 22 5.166 -8.613 -4.932 1.00 0.00 C ATOM 335 C GLY A 22 4.019 -9.580 -4.776 1.00 0.00 C ATOM 336 O GLY A 22 2.860 -9.212 -4.986 1.00 0.00 O ATOM 0 H GLY A 22 3.718 -7.126 -4.722 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.637 -8.761 -5.904 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.923 -8.820 -4.176 1.00 0.00 H new ATOM 340 N ILE A 23 4.338 -10.809 -4.401 1.00 0.00 N ATOM 341 CA ILE A 23 3.331 -11.840 -4.213 1.00 0.00 C ATOM 342 C ILE A 23 2.348 -11.449 -3.113 1.00 0.00 C ATOM 343 O ILE A 23 2.668 -11.534 -1.933 1.00 0.00 O ATOM 344 CB ILE A 23 3.978 -13.201 -3.866 1.00 0.00 C ATOM 345 CG1 ILE A 23 5.002 -13.598 -4.939 1.00 0.00 C ATOM 346 CG2 ILE A 23 2.916 -14.285 -3.718 1.00 0.00 C ATOM 347 CD1 ILE A 23 4.412 -13.747 -6.326 1.00 0.00 C ATOM 0 H ILE A 23 5.293 -11.117 -4.220 1.00 0.00 H new ATOM 0 HA ILE A 23 2.792 -11.939 -5.155 1.00 0.00 H new ATOM 0 HB ILE A 23 4.495 -13.098 -2.912 1.00 0.00 H new ATOM 0 HG12 ILE A 23 5.791 -12.847 -4.969 1.00 0.00 H new ATOM 0 HG13 ILE A 23 5.469 -14.540 -4.651 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.395 -15.233 -3.474 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.226 -14.011 -2.920 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.367 -14.386 -4.654 1.00 0.00 H new ATOM 0 HD11 ILE A 23 5.198 -14.029 -7.027 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.643 -14.519 -6.313 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.970 -12.800 -6.637 1.00 0.00 H new ATOM 359 N ARG A 24 1.157 -11.024 -3.536 1.00 0.00 N ATOM 360 CA ARG A 24 0.077 -10.608 -2.632 1.00 0.00 C ATOM 361 C ARG A 24 0.322 -9.235 -2.001 1.00 0.00 C ATOM 362 O ARG A 24 -0.358 -8.877 -1.040 1.00 0.00 O ATOM 363 CB ARG A 24 -0.161 -11.642 -1.518 1.00 0.00 C ATOM 364 CG ARG A 24 -1.135 -12.755 -1.889 1.00 0.00 C ATOM 365 CD ARG A 24 -0.609 -13.623 -3.024 1.00 0.00 C ATOM 366 NE ARG A 24 -1.502 -14.747 -3.330 1.00 0.00 N ATOM 367 CZ ARG A 24 -2.710 -14.626 -3.894 1.00 0.00 C ATOM 368 NH1 ARG A 24 -3.166 -13.432 -4.262 1.00 0.00 N ATOM 369 NH2 ARG A 24 -3.453 -15.708 -4.105 1.00 0.00 N ATOM 0 H ARG A 24 0.910 -10.957 -4.523 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.813 -10.538 -3.258 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.795 -12.089 -1.244 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.537 -11.126 -0.635 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.323 -13.378 -1.014 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.090 -12.318 -2.180 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.481 -13.011 -3.917 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.376 -14.007 -2.757 1.00 0.00 H new ATOM 0 HE ARG A 24 -1.180 -15.686 -3.097 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.594 -12.600 -4.115 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -4.088 -13.348 -4.691 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.102 -16.628 -3.837 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -4.374 -15.619 -4.535 1.00 0.00 H new ATOM 383 N PHE A 25 1.254 -8.446 -2.537 1.00 0.00 N ATOM 384 CA PHE A 25 1.500 -7.124 -1.985 1.00 0.00 C ATOM 385 C PHE A 25 1.350 -6.076 -3.064 1.00 0.00 C ATOM 386 O PHE A 25 1.865 -6.228 -4.171 1.00 0.00 O ATOM 387 CB PHE A 25 2.885 -7.025 -1.341 1.00 0.00 C ATOM 388 CG PHE A 25 3.029 -7.845 -0.088 1.00 0.00 C ATOM 389 CD1 PHE A 25 3.104 -9.224 -0.151 1.00 0.00 C ATOM 390 CD2 PHE A 25 3.084 -7.232 1.154 1.00 0.00 C ATOM 391 CE1 PHE A 25 3.228 -9.982 0.995 1.00 0.00 C ATOM 392 CE2 PHE A 25 3.208 -7.984 2.307 1.00 0.00 C ATOM 393 CZ PHE A 25 3.279 -9.362 2.226 1.00 0.00 C ATOM 0 H PHE A 25 1.837 -8.696 -3.336 1.00 0.00 H new ATOM 0 HA PHE A 25 0.761 -6.948 -1.204 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.636 -7.346 -2.063 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.094 -5.981 -1.107 1.00 0.00 H new ATOM 0 HD1 PHE A 25 3.065 -9.715 -1.112 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.029 -6.155 1.221 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.285 -11.058 0.928 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.249 -7.496 3.269 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.374 -9.952 3.125 1.00 0.00 H new ATOM 403 N LEU A 26 0.635 -5.023 -2.731 1.00 0.00 N ATOM 404 CA LEU A 26 0.389 -3.928 -3.651 1.00 0.00 C ATOM 405 C LEU A 26 1.041 -2.658 -3.134 1.00 0.00 C ATOM 406 O LEU A 26 1.074 -2.412 -1.928 1.00 0.00 O ATOM 407 CB LEU A 26 -1.116 -3.689 -3.846 1.00 0.00 C ATOM 408 CG LEU A 26 -1.906 -4.838 -4.485 1.00 0.00 C ATOM 409 CD1 LEU A 26 -2.205 -5.935 -3.473 1.00 0.00 C ATOM 410 CD2 LEU A 26 -3.198 -4.314 -5.094 1.00 0.00 C ATOM 0 H LEU A 26 0.206 -4.900 -1.814 1.00 0.00 H new ATOM 0 HA LEU A 26 0.822 -4.198 -4.614 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.557 -3.469 -2.874 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.245 -2.800 -4.463 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.291 -5.270 -5.274 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.766 -6.734 -3.958 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.269 -6.334 -3.082 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.794 -5.523 -2.654 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.749 -5.140 -5.544 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.806 -3.853 -4.316 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.965 -3.573 -5.859 1.00 0.00 H new ATOM 422 N TYR A 27 1.546 -1.857 -4.048 1.00 0.00 N ATOM 423 CA TYR A 27 2.184 -0.601 -3.704 1.00 0.00 C ATOM 424 C TYR A 27 1.148 0.499 -3.809 1.00 0.00 C ATOM 425 O TYR A 27 0.651 0.789 -4.902 1.00 0.00 O ATOM 426 CB TYR A 27 3.348 -0.331 -4.661 1.00 0.00 C ATOM 427 CG TYR A 27 4.364 0.673 -4.163 1.00 0.00 C ATOM 428 CD1 TYR A 27 4.803 0.657 -2.845 1.00 0.00 C ATOM 429 CD2 TYR A 27 4.902 1.624 -5.020 1.00 0.00 C ATOM 430 CE1 TYR A 27 5.745 1.560 -2.394 1.00 0.00 C ATOM 431 CE2 TYR A 27 5.847 2.530 -4.578 1.00 0.00 C ATOM 432 CZ TYR A 27 6.265 2.495 -3.266 1.00 0.00 C ATOM 433 OH TYR A 27 7.201 3.398 -2.822 1.00 0.00 O ATOM 0 H TYR A 27 1.527 -2.056 -5.048 1.00 0.00 H new ATOM 0 HA TYR A 27 2.580 -0.641 -2.689 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.859 -1.273 -4.863 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.944 0.023 -5.610 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.400 -0.075 -2.161 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.576 1.656 -6.049 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.073 1.535 -1.365 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.256 3.262 -5.258 1.00 0.00 H new ATOM 0 HH TYR A 27 7.465 3.985 -3.561 1.00 0.00 H new ATOM 443 N CYS A 28 0.797 1.073 -2.680 1.00 0.00 N ATOM 444 CA CYS A 28 -0.221 2.112 -2.647 1.00 0.00 C ATOM 445 C CYS A 28 0.331 3.443 -2.170 1.00 0.00 C ATOM 446 O CYS A 28 1.122 3.503 -1.231 1.00 0.00 O ATOM 447 CB CYS A 28 -1.369 1.685 -1.739 1.00 0.00 C ATOM 448 SG CYS A 28 -1.906 -0.032 -2.003 1.00 0.00 S ATOM 0 H CYS A 28 1.198 0.842 -1.771 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.578 2.247 -3.668 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.063 1.806 -0.700 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.217 2.351 -1.901 1.00 0.00 H new ATOM 453 N CYS A 29 -0.112 4.506 -2.815 1.00 0.00 N ATOM 454 CA CYS A 29 0.303 5.852 -2.463 1.00 0.00 C ATOM 455 C CYS A 29 -0.880 6.619 -1.886 1.00 0.00 C ATOM 456 O CYS A 29 -1.940 6.694 -2.510 1.00 0.00 O ATOM 457 CB CYS A 29 0.848 6.581 -3.689 1.00 0.00 C ATOM 458 SG CYS A 29 2.146 5.665 -4.581 1.00 0.00 S ATOM 0 H CYS A 29 -0.768 4.462 -3.595 1.00 0.00 H new ATOM 0 HA CYS A 29 1.094 5.792 -1.716 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.025 6.784 -4.374 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.248 7.546 -3.377 1.00 0.00 H new ATOM 0 HG CYS A 29 2.883 6.500 -5.251 1.00 0.00 H new ATOM 463 N PRO A 30 -0.722 7.184 -0.685 1.00 0.00 N ATOM 464 CA PRO A 30 -1.783 7.943 -0.017 1.00 0.00 C ATOM 465 C PRO A 30 -2.209 9.159 -0.823 1.00 0.00 C ATOM 466 O PRO A 30 -1.390 9.786 -1.496 1.00 0.00 O ATOM 467 CB PRO A 30 -1.147 8.375 1.306 1.00 0.00 C ATOM 468 CG PRO A 30 -0.012 7.433 1.505 1.00 0.00 C ATOM 469 CD PRO A 30 0.498 7.128 0.129 1.00 0.00 C ATOM 0 HA PRO A 30 -2.688 7.349 0.111 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.801 9.408 1.261 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.861 8.314 2.127 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.767 7.881 2.122 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.339 6.526 2.013 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.238 7.857 -0.200 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.973 6.148 0.081 1.00 0.00 H new