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+ -173:sc=-0.00587 (180deg=-0.0821) USER MOD Single : A 10 HIS : no HD1:sc= -0.397 X(o=-0.4,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.00509 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 5 3.289 2.713 0.055 1.00 0.00 N ATOM 59 CA TYR A 5 3.549 1.685 1.047 1.00 0.00 C ATOM 60 C TYR A 5 3.022 0.351 0.543 1.00 0.00 C ATOM 61 O TYR A 5 1.953 0.291 -0.067 1.00 0.00 O ATOM 62 CB TYR A 5 2.881 2.015 2.387 1.00 0.00 C ATOM 63 CG TYR A 5 3.236 3.374 2.951 1.00 0.00 C ATOM 64 CD1 TYR A 5 2.629 4.528 2.472 1.00 0.00 C ATOM 65 CD2 TYR A 5 4.167 3.499 3.973 1.00 0.00 C ATOM 66 CE1 TYR A 5 2.945 5.769 2.990 1.00 0.00 C ATOM 67 CE2 TYR A 5 4.488 4.736 4.497 1.00 0.00 C ATOM 68 CZ TYR A 5 3.874 5.867 4.003 1.00 0.00 C ATOM 69 OH TYR A 5 4.190 7.100 4.522 1.00 0.00 O ATOM 0 HA TYR A 5 4.626 1.634 1.205 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.800 1.959 2.262 1.00 0.00 H new ATOM 0 HB3 TYR A 5 3.158 1.251 3.114 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.897 4.454 1.681 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.648 2.615 4.365 1.00 0.00 H new ATOM 0 HE1 TYR A 5 2.467 6.657 2.603 1.00 0.00 H new ATOM 0 HE2 TYR A 5 5.217 4.817 5.290 1.00 0.00 H new ATOM 0 HH TYR A 5 4.860 6.995 5.229 1.00 0.00 H new ATOM 79 N CYS A 6 3.765 -0.708 0.798 1.00 0.00 N ATOM 80 CA CYS A 6 3.353 -2.037 0.375 1.00 0.00 C ATOM 81 C CYS A 6 2.413 -2.644 1.392 1.00 0.00 C ATOM 82 O CYS A 6 2.712 -2.691 2.587 1.00 0.00 O ATOM 83 CB CYS A 6 4.552 -2.959 0.191 1.00 0.00 C ATOM 84 SG CYS A 6 5.660 -2.492 -1.173 1.00 0.00 S ATOM 0 H CYS A 6 4.655 -0.677 1.295 1.00 0.00 H new ATOM 0 HA CYS A 6 2.843 -1.932 -0.583 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.125 -2.978 1.118 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.191 -3.973 0.018 1.00 0.00 H new ATOM 89 N ARG A 7 1.280 -3.112 0.915 1.00 0.00 N ATOM 90 CA ARG A 7 0.291 -3.730 1.782 1.00 0.00 C ATOM 91 C ARG A 7 -0.266 -4.977 1.130 1.00 0.00 C ATOM 92 O ARG A 7 -0.482 -5.017 -0.079 1.00 0.00 O ATOM 93 CB ARG A 7 -0.842 -2.764 2.116 1.00 0.00 C ATOM 94 CG ARG A 7 -0.358 -1.417 2.620 1.00 0.00 C ATOM 95 CD ARG A 7 -1.481 -0.612 3.242 1.00 0.00 C ATOM 96 NE ARG A 7 -1.047 0.732 3.613 1.00 0.00 N ATOM 97 CZ ARG A 7 -0.175 1.020 4.577 1.00 0.00 C ATOM 98 NH1 ARG A 7 0.361 0.057 5.322 1.00 0.00 N ATOM 99 NH2 ARG A 7 0.153 2.287 4.796 1.00 0.00 N ATOM 0 H ARG A 7 1.017 -3.078 -0.070 1.00 0.00 H new ATOM 0 HA ARG A 7 0.787 -4.000 2.714 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.454 -2.612 1.227 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.484 -3.217 2.871 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.432 -1.567 3.356 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.078 -0.855 1.794 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.311 -0.544 2.539 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.853 -1.130 4.126 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.444 1.513 3.091 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.105 -0.917 5.158 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.028 0.292 6.057 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.262 3.027 4.229 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.820 2.521 5.531 1.00 0.00 H new ATOM 113 N LYS A 8 -0.479 -5.995 1.936 1.00 0.00 N ATOM 114 CA LYS A 8 -0.997 -7.257 1.447 1.00 0.00 C ATOM 115 C LYS A 8 -2.516 -7.235 1.350 1.00 0.00 C ATOM 116 O LYS A 8 -3.209 -6.817 2.282 1.00 0.00 O ATOM 117 CB LYS A 8 -0.535 -8.414 2.344 1.00 0.00 C ATOM 118 CG LYS A 8 -0.960 -8.287 3.801 1.00 0.00 C ATOM 119 CD LYS A 8 -0.508 -9.489 4.615 1.00 0.00 C ATOM 120 CE LYS A 8 -1.004 -9.418 6.053 1.00 0.00 C ATOM 121 NZ LYS A 8 -0.456 -8.241 6.779 1.00 0.00 N ATOM 0 H LYS A 8 -0.300 -5.974 2.940 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.600 -7.411 0.444 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.928 -9.348 1.943 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.552 -8.481 2.299 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.538 -7.377 4.227 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.044 -8.193 3.859 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.876 -10.403 4.148 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.581 -9.544 4.608 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.093 -9.371 6.058 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.722 -10.330 6.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.723 -8.297 7.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.581 -8.234 6.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.842 -7.368 6.366 1.00 0.00 H new ATOM 135 N GLY A 9 -3.024 -7.696 0.222 1.00 0.00 N ATOM 136 CA GLY A 9 -4.456 -7.749 0.008 1.00 0.00 C ATOM 137 C GLY A 9 -5.039 -6.483 -0.579 1.00 0.00 C ATOM 138 O GLY A 9 -5.743 -6.536 -1.586 1.00 0.00 O ATOM 0 H GLY A 9 -2.465 -8.039 -0.559 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.683 -8.583 -0.656 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.947 -7.956 0.959 1.00 0.00 H new ATOM 142 N HIS A 10 -4.762 -5.347 0.045 1.00 0.00 N ATOM 143 CA HIS A 10 -5.288 -4.068 -0.435 1.00 0.00 C ATOM 144 C HIS A 10 -4.713 -2.886 0.332 1.00 0.00 C ATOM 145 O HIS A 10 -4.155 -3.043 1.419 1.00 0.00 O ATOM 146 CB HIS A 10 -6.826 -4.031 -0.355 1.00 0.00 C ATOM 147 CG HIS A 10 -7.405 -4.273 1.015 1.00 0.00 C ATOM 148 ND1 HIS A 10 -8.763 -4.299 1.257 1.00 0.00 N ATOM 149 CD2 HIS A 10 -6.811 -4.505 2.213 1.00 0.00 C ATOM 150 CE1 HIS A 10 -8.976 -4.535 2.540 1.00 0.00 C ATOM 151 NE2 HIS A 10 -7.811 -4.664 3.142 1.00 0.00 N ATOM 0 H HIS A 10 -4.180 -5.280 0.880 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.980 -3.982 -1.477 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.169 -3.059 -0.710 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -7.227 -4.779 -1.038 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.749 -4.555 2.401 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -9.943 -4.610 3.015 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.674 -4.851 4.135 1.00 0.00 H new ATOM 160 N CYS A 11 -4.870 -1.711 -0.257 1.00 0.00 N ATOM 161 CA CYS A 11 -4.397 -0.459 0.320 1.00 0.00 C ATOM 162 C CYS A 11 -5.250 -0.046 1.513 1.00 0.00 C ATOM 163 O CYS A 11 -6.334 -0.598 1.742 1.00 0.00 O ATOM 164 CB CYS A 11 -4.476 0.646 -0.733 1.00 0.00 C ATOM 165 SG CYS A 11 -4.013 0.109 -2.410 1.00 0.00 S ATOM 0 H CYS A 11 -5.334 -1.597 -1.158 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.369 -0.607 0.651 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.493 1.039 -0.757 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.824 1.466 -0.433 1.00 0.00 H new ATOM 170 N LYS A 12 -4.780 0.957 2.242 1.00 0.00 N ATOM 171 CA LYS A 12 -5.513 1.489 3.374 1.00 0.00 C ATOM 172 C LYS A 12 -6.685 2.312 2.839 1.00 0.00 C ATOM 173 O LYS A 12 -6.675 2.706 1.669 1.00 0.00 O ATOM 174 CB LYS A 12 -4.594 2.355 4.245 1.00 0.00 C ATOM 175 CG LYS A 12 -5.161 2.697 5.616 1.00 0.00 C ATOM 176 CD LYS A 12 -5.232 1.474 6.518 1.00 0.00 C ATOM 177 CE LYS A 12 -5.715 1.839 7.915 1.00 0.00 C ATOM 178 NZ LYS A 12 -5.723 0.662 8.829 1.00 0.00 N ATOM 0 H LYS A 12 -3.888 1.419 2.065 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.887 0.676 3.996 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.645 1.836 4.378 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.378 3.282 3.714 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.541 3.460 6.086 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.158 3.123 5.501 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.905 0.736 6.080 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.248 1.010 6.582 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.072 2.615 8.329 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.720 2.257 7.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.058 0.955 9.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.357 -0.069 8.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.760 0.278 8.909 1.00 0.00 H new ATOM 192 N ARG A 13 -7.688 2.560 3.678 1.00 0.00 N ATOM 193 CA ARG A 13 -8.869 3.334 3.282 1.00 0.00 C ATOM 194 C ARG A 13 -8.518 4.792 2.979 1.00 0.00 C ATOM 195 O ARG A 13 -8.873 5.696 3.732 1.00 0.00 O ATOM 196 CB ARG A 13 -9.934 3.272 4.379 1.00 0.00 C ATOM 197 CG ARG A 13 -10.644 1.932 4.469 1.00 0.00 C ATOM 198 CD ARG A 13 -11.561 1.701 3.276 1.00 0.00 C ATOM 199 NE ARG A 13 -12.617 2.714 3.192 1.00 0.00 N ATOM 200 CZ ARG A 13 -13.602 2.699 2.290 1.00 0.00 C ATOM 201 NH1 ARG A 13 -13.677 1.717 1.397 1.00 0.00 N ATOM 202 NH2 ARG A 13 -14.512 3.668 2.286 1.00 0.00 N ATOM 0 H ARG A 13 -7.709 2.235 4.644 1.00 0.00 H new ATOM 0 HA ARG A 13 -9.261 2.888 2.368 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.466 3.490 5.339 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.673 4.053 4.200 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.906 1.132 4.521 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -11.226 1.889 5.389 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.973 1.713 2.359 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -12.012 0.712 3.352 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.598 3.480 3.866 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.981 0.971 1.399 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -14.431 1.709 0.710 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -14.457 4.422 2.971 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -15.265 3.658 1.598 1.00 0.00 H new ATOM 216 N GLY A 14 -7.813 5.003 1.879 1.00 0.00 N ATOM 217 CA GLY A 14 -7.408 6.332 1.486 1.00 0.00 C ATOM 218 C GLY A 14 -6.254 6.307 0.504 1.00 0.00 C ATOM 219 O GLY A 14 -5.991 7.294 -0.187 1.00 0.00 O ATOM 0 H GLY A 14 -7.511 4.264 1.244 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.255 6.851 1.037 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.119 6.899 2.371 1.00 0.00 H new ATOM 223 N GLU A 15 -5.548 5.184 0.451 1.00 0.00 N ATOM 224 CA GLU A 15 -4.410 5.042 -0.437 1.00 0.00 C ATOM 225 C GLU A 15 -4.831 4.627 -1.836 1.00 0.00 C ATOM 226 O GLU A 15 -5.733 3.809 -2.019 1.00 0.00 O ATOM 227 CB GLU A 15 -3.433 4.027 0.131 1.00 0.00 C ATOM 228 CG GLU A 15 -2.760 4.490 1.407 1.00 0.00 C ATOM 229 CD GLU A 15 -2.083 3.358 2.136 1.00 0.00 C ATOM 230 OE1 GLU A 15 -2.310 2.190 1.760 1.00 0.00 O ATOM 231 OE2 GLU A 15 -1.346 3.627 3.106 1.00 0.00 O ATOM 0 H GLU A 15 -5.748 4.358 1.016 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.927 6.016 -0.512 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.962 3.094 0.326 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.669 3.811 -0.616 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.024 5.259 1.170 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.501 4.949 2.061 1.00 0.00 H new ATOM 238 N ARG A 16 -4.152 5.188 -2.817 1.00 0.00 N ATOM 239 CA ARG A 16 -4.412 4.878 -4.210 1.00 0.00 C ATOM 240 C ARG A 16 -3.351 3.912 -4.716 1.00 0.00 C ATOM 241 O ARG A 16 -2.159 4.114 -4.475 1.00 0.00 O ATOM 242 CB ARG A 16 -4.419 6.155 -5.055 1.00 0.00 C ATOM 243 CG ARG A 16 -5.467 7.168 -4.620 1.00 0.00 C ATOM 244 CD ARG A 16 -6.858 6.555 -4.603 1.00 0.00 C ATOM 245 NE ARG A 16 -7.886 7.528 -4.229 1.00 0.00 N ATOM 246 CZ ARG A 16 -9.178 7.229 -4.089 1.00 0.00 C ATOM 247 NH1 ARG A 16 -9.594 5.977 -4.257 1.00 0.00 N ATOM 248 NH2 ARG A 16 -10.051 8.180 -3.773 1.00 0.00 N ATOM 0 H ARG A 16 -3.407 5.869 -2.672 1.00 0.00 H new ATOM 0 HA ARG A 16 -5.394 4.413 -4.296 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.434 6.619 -5.005 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.593 5.890 -6.098 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.221 7.544 -3.627 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -5.452 8.022 -5.297 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.086 6.148 -5.588 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.877 5.721 -3.902 1.00 0.00 H new ATOM 0 HE ARG A 16 -7.597 8.492 -4.066 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -8.925 5.245 -4.493 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -10.582 5.749 -4.150 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -9.733 9.140 -3.637 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -11.039 7.950 -3.666 1.00 0.00 H new ATOM 262 N VAL A 17 -3.784 2.860 -5.395 1.00 0.00 N ATOM 263 CA VAL A 17 -2.863 1.857 -5.916 1.00 0.00 C ATOM 264 C VAL A 17 -1.920 2.466 -6.942 1.00 0.00 C ATOM 265 O VAL A 17 -2.353 3.058 -7.930 1.00 0.00 O ATOM 266 CB VAL A 17 -3.615 0.677 -6.572 1.00 0.00 C ATOM 267 CG1 VAL A 17 -2.655 -0.459 -6.897 1.00 0.00 C ATOM 268 CG2 VAL A 17 -4.747 0.189 -5.684 1.00 0.00 C ATOM 0 H VAL A 17 -4.767 2.678 -5.599 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.292 1.485 -5.066 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.051 1.033 -7.505 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.205 -1.279 -7.358 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.890 -0.103 -7.586 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.182 -0.809 -5.980 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.259 -0.641 -6.170 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.342 -0.144 -4.728 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.453 1.002 -5.515 1.00 0.00 H new ATOM 278 N ARG A 18 -0.633 2.302 -6.699 1.00 0.00 N ATOM 279 CA ARG A 18 0.383 2.812 -7.598 1.00 0.00 C ATOM 280 C ARG A 18 0.913 1.671 -8.445 1.00 0.00 C ATOM 281 O ARG A 18 1.270 1.850 -9.608 1.00 0.00 O ATOM 282 CB ARG A 18 1.519 3.468 -6.812 1.00 0.00 C ATOM 283 CG ARG A 18 2.531 4.192 -7.686 1.00 0.00 C ATOM 284 CD ARG A 18 1.882 5.330 -8.460 1.00 0.00 C ATOM 285 NE ARG A 18 2.860 6.101 -9.228 1.00 0.00 N ATOM 286 CZ ARG A 18 2.547 7.150 -9.991 1.00 0.00 C ATOM 287 NH1 ARG A 18 1.281 7.538 -10.102 1.00 0.00 N ATOM 288 NH2 ARG A 18 3.502 7.807 -10.644 1.00 0.00 N ATOM 0 H ARG A 18 -0.266 1.816 -5.881 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.057 3.571 -8.245 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.094 4.176 -6.101 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.035 2.704 -6.231 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.336 4.585 -7.065 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.982 3.486 -8.383 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.129 4.925 -9.136 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.364 5.991 -7.765 1.00 0.00 H new ATOM 0 HE ARG A 18 3.839 5.820 -9.177 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.548 7.034 -9.604 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.043 8.340 -10.685 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.474 7.509 -10.562 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.262 8.609 -11.227 1.00 0.00 H new ATOM 302 N GLY A 19 0.953 0.493 -7.843 1.00 0.00 N ATOM 303 CA GLY A 19 1.428 -0.682 -8.535 1.00 0.00 C ATOM 304 C GLY A 19 1.474 -1.893 -7.632 1.00 0.00 C ATOM 305 O GLY A 19 0.820 -1.927 -6.590 1.00 0.00 O ATOM 0 H GLY A 19 0.662 0.331 -6.879 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.778 -0.889 -9.386 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.424 -0.490 -8.934 1.00 0.00 H new ATOM 309 N THR A 20 2.247 -2.884 -8.028 1.00 0.00 N ATOM 310 CA THR A 20 2.387 -4.107 -7.258 1.00 0.00 C ATOM 311 C THR A 20 3.728 -4.146 -6.536 1.00 0.00 C ATOM 312 O THR A 20 4.744 -3.724 -7.085 1.00 0.00 O ATOM 313 CB THR A 20 2.263 -5.342 -8.164 1.00 0.00 C ATOM 314 OG1 THR A 20 3.064 -5.160 -9.340 1.00 0.00 O ATOM 315 CG2 THR A 20 0.814 -5.585 -8.560 1.00 0.00 C ATOM 0 H THR A 20 2.794 -2.866 -8.889 1.00 0.00 H new ATOM 0 HA THR A 20 1.584 -4.122 -6.521 1.00 0.00 H new ATOM 0 HB THR A 20 2.616 -6.212 -7.610 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.985 -5.949 -9.915 1.00 0.00 H new ATOM 0 HG21 THR A 20 0.755 -6.465 -9.201 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.214 -5.747 -7.664 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.434 -4.717 -9.099 1.00 0.00 H new ATOM 323 N CYS A 21 3.729 -4.669 -5.320 1.00 0.00 N ATOM 324 CA CYS A 21 4.955 -4.782 -4.544 1.00 0.00 C ATOM 325 C CYS A 21 5.596 -6.123 -4.831 1.00 0.00 C ATOM 326 O CYS A 21 6.807 -6.245 -4.999 1.00 0.00 O ATOM 327 CB CYS A 21 4.661 -4.670 -3.050 1.00 0.00 C ATOM 328 SG CYS A 21 6.120 -4.273 -2.030 1.00 0.00 S ATOM 0 H CYS A 21 2.896 -5.022 -4.849 1.00 0.00 H new ATOM 0 HA CYS A 21 5.629 -3.973 -4.826 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.904 -3.901 -2.897 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.234 -5.611 -2.703 1.00 0.00 H new ATOM 333 N GLY A 22 4.745 -7.127 -4.888 1.00 0.00 N ATOM 334 CA GLY A 22 5.178 -8.472 -5.155 1.00 0.00 C ATOM 335 C GLY A 22 4.033 -9.438 -4.995 1.00 0.00 C ATOM 336 O GLY A 22 2.865 -9.038 -5.075 1.00 0.00 O ATOM 0 H GLY A 22 3.739 -7.028 -4.750 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.578 -8.537 -6.167 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.986 -8.742 -4.475 1.00 0.00 H new ATOM 340 N ILE A 23 4.353 -10.697 -4.755 1.00 0.00 N ATOM 341 CA ILE A 23 3.335 -11.719 -4.578 1.00 0.00 C ATOM 342 C ILE A 23 2.448 -11.401 -3.378 1.00 0.00 C ATOM 343 O ILE A 23 2.887 -11.493 -2.235 1.00 0.00 O ATOM 344 CB ILE A 23 3.964 -13.115 -4.387 1.00 0.00 C ATOM 345 CG1 ILE A 23 4.911 -13.435 -5.550 1.00 0.00 C ATOM 346 CG2 ILE A 23 2.879 -14.178 -4.275 1.00 0.00 C ATOM 347 CD1 ILE A 23 5.662 -14.737 -5.381 1.00 0.00 C ATOM 0 H ILE A 23 5.311 -11.037 -4.678 1.00 0.00 H new ATOM 0 HA ILE A 23 2.730 -11.727 -5.484 1.00 0.00 H new ATOM 0 HB ILE A 23 4.539 -13.113 -3.461 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.336 -13.475 -6.475 1.00 0.00 H new ATOM 0 HG13 ILE A 23 5.630 -12.622 -5.656 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.341 -15.156 -4.141 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.241 -13.958 -3.420 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.278 -14.182 -5.185 1.00 0.00 H new ATOM 0 HD11 ILE A 23 6.312 -14.897 -6.241 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.265 -14.694 -4.474 1.00 0.00 H new ATOM 0 HD13 ILE A 23 4.951 -15.560 -5.306 1.00 0.00 H new ATOM 359 N ARG A 24 1.197 -11.042 -3.671 1.00 0.00 N ATOM 360 CA ARG A 24 0.191 -10.715 -2.657 1.00 0.00 C ATOM 361 C ARG A 24 0.431 -9.366 -1.974 1.00 0.00 C ATOM 362 O ARG A 24 -0.135 -9.113 -0.910 1.00 0.00 O ATOM 363 CB ARG A 24 0.111 -11.820 -1.593 1.00 0.00 C ATOM 364 CG ARG A 24 -0.438 -13.137 -2.122 1.00 0.00 C ATOM 365 CD ARG A 24 -0.426 -14.218 -1.050 1.00 0.00 C ATOM 366 NE ARG A 24 -1.351 -13.928 0.052 1.00 0.00 N ATOM 367 CZ ARG A 24 -2.683 -13.998 -0.041 1.00 0.00 C ATOM 368 NH1 ARG A 24 -3.258 -14.389 -1.176 1.00 0.00 N ATOM 369 NH2 ARG A 24 -3.438 -13.692 1.009 1.00 0.00 N ATOM 0 H ARG A 24 0.850 -10.969 -4.627 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.756 -10.642 -3.192 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.106 -11.990 -1.182 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.519 -11.477 -0.772 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.457 -12.990 -2.480 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.156 -13.463 -2.976 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.691 -15.175 -1.500 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.584 -14.321 -0.654 1.00 0.00 H new ATOM 0 HE ARG A 24 -0.951 -13.655 0.949 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.682 -14.637 -1.980 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -4.275 -14.441 -1.241 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.001 -13.404 1.885 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -4.454 -13.745 0.939 1.00 0.00 H new ATOM 383 N PHE A 25 1.230 -8.479 -2.573 1.00 0.00 N ATOM 384 CA PHE A 25 1.459 -7.176 -1.970 1.00 0.00 C ATOM 385 C PHE A 25 1.288 -6.084 -3.003 1.00 0.00 C ATOM 386 O PHE A 25 1.821 -6.165 -4.109 1.00 0.00 O ATOM 387 CB PHE A 25 2.844 -7.080 -1.323 1.00 0.00 C ATOM 388 CG PHE A 25 3.007 -7.957 -0.113 1.00 0.00 C ATOM 389 CD1 PHE A 25 3.227 -9.316 -0.247 1.00 0.00 C ATOM 390 CD2 PHE A 25 2.935 -7.418 1.163 1.00 0.00 C ATOM 391 CE1 PHE A 25 3.369 -10.125 0.862 1.00 0.00 C ATOM 392 CE2 PHE A 25 3.073 -8.223 2.277 1.00 0.00 C ATOM 393 CZ PHE A 25 3.290 -9.580 2.124 1.00 0.00 C ATOM 0 H PHE A 25 1.717 -8.639 -3.455 1.00 0.00 H new ATOM 0 HA PHE A 25 0.718 -7.045 -1.181 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.600 -7.350 -2.061 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.032 -6.045 -1.038 1.00 0.00 H new ATOM 0 HD1 PHE A 25 3.289 -9.750 -1.234 1.00 0.00 H new ATOM 0 HD2 PHE A 25 2.769 -6.358 1.287 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.542 -11.184 0.740 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.012 -7.793 3.266 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.397 -10.212 2.993 1.00 0.00 H new ATOM 403 N LEU A 26 0.539 -5.071 -2.628 1.00 0.00 N ATOM 404 CA LEU A 26 0.271 -3.942 -3.496 1.00 0.00 C ATOM 405 C LEU A 26 0.997 -2.712 -2.987 1.00 0.00 C ATOM 406 O LEU A 26 1.108 -2.499 -1.781 1.00 0.00 O ATOM 407 CB LEU A 26 -1.233 -3.664 -3.569 1.00 0.00 C ATOM 408 CG LEU A 26 -2.088 -4.823 -4.085 1.00 0.00 C ATOM 409 CD1 LEU A 26 -3.564 -4.461 -4.022 1.00 0.00 C ATOM 410 CD2 LEU A 26 -1.690 -5.190 -5.507 1.00 0.00 C ATOM 0 H LEU A 26 0.097 -5.005 -1.711 1.00 0.00 H new ATOM 0 HA LEU A 26 0.630 -4.183 -4.496 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.584 -3.390 -2.574 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.395 -2.800 -4.213 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.916 -5.689 -3.447 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.159 -5.295 -4.392 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.842 -4.246 -2.990 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.749 -3.581 -4.638 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.309 -6.016 -5.856 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.833 -4.328 -6.159 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.642 -5.489 -5.526 1.00 0.00 H new ATOM 422 N TYR A 27 1.478 -1.907 -3.909 1.00 0.00 N ATOM 423 CA TYR A 27 2.180 -0.684 -3.570 1.00 0.00 C ATOM 424 C TYR A 27 1.212 0.474 -3.753 1.00 0.00 C ATOM 425 O TYR A 27 0.828 0.802 -4.879 1.00 0.00 O ATOM 426 CB TYR A 27 3.400 -0.534 -4.478 1.00 0.00 C ATOM 427 CG TYR A 27 4.498 0.362 -3.947 1.00 0.00 C ATOM 428 CD1 TYR A 27 4.868 0.324 -2.610 1.00 0.00 C ATOM 429 CD2 TYR A 27 5.181 1.230 -4.792 1.00 0.00 C ATOM 430 CE1 TYR A 27 5.883 1.127 -2.126 1.00 0.00 C ATOM 431 CE2 TYR A 27 6.199 2.034 -4.317 1.00 0.00 C ATOM 432 CZ TYR A 27 6.546 1.978 -2.983 1.00 0.00 C ATOM 433 OH TYR A 27 7.554 2.783 -2.503 1.00 0.00 O ATOM 0 H TYR A 27 1.395 -2.079 -4.911 1.00 0.00 H new ATOM 0 HA TYR A 27 2.531 -0.702 -2.538 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.819 -1.523 -4.662 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.070 -0.144 -5.441 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.354 -0.345 -1.936 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.911 1.276 -5.837 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.155 1.088 -1.082 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.720 2.703 -4.986 1.00 0.00 H new ATOM 0 HH TYR A 27 7.919 3.322 -3.236 1.00 0.00 H new ATOM 443 N CYS A 28 0.770 1.044 -2.648 1.00 0.00 N ATOM 444 CA CYS A 28 -0.218 2.121 -2.698 1.00 0.00 C ATOM 445 C CYS A 28 0.279 3.423 -2.083 1.00 0.00 C ATOM 446 O CYS A 28 0.908 3.426 -1.028 1.00 0.00 O ATOM 447 CB CYS A 28 -1.484 1.682 -1.969 1.00 0.00 C ATOM 448 SG CYS A 28 -1.996 -0.026 -2.331 1.00 0.00 S ATOM 0 H CYS A 28 1.073 0.787 -1.709 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.416 2.316 -3.752 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.325 1.782 -0.895 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.297 2.358 -2.236 1.00 0.00 H new ATOM 453 N CYS A 29 -0.051 4.530 -2.735 1.00 0.00 N ATOM 454 CA CYS A 29 0.312 5.859 -2.247 1.00 0.00 C ATOM 455 C CYS A 29 -0.911 6.566 -1.678 1.00 0.00 C ATOM 456 O CYS A 29 -1.930 6.696 -2.354 1.00 0.00 O ATOM 457 CB CYS A 29 0.916 6.723 -3.357 1.00 0.00 C ATOM 458 SG CYS A 29 2.734 6.662 -3.475 1.00 0.00 S ATOM 0 H CYS A 29 -0.574 4.536 -3.611 1.00 0.00 H new ATOM 0 HA CYS A 29 1.060 5.723 -1.466 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.494 6.409 -4.312 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.611 7.757 -3.198 1.00 0.00 H new ATOM 0 HG CYS A 29 3.132 7.427 -4.448 1.00 0.00 H new ATOM 463 N PRO A 30 -0.827 7.035 -0.427 1.00 0.00 N ATOM 464 CA PRO A 30 -1.931 7.739 0.232 1.00 0.00 C ATOM 465 C PRO A 30 -2.305 9.020 -0.502 1.00 0.00 C ATOM 466 O PRO A 30 -1.434 9.691 -1.064 1.00 0.00 O ATOM 467 CB PRO A 30 -1.380 8.060 1.624 1.00 0.00 C ATOM 468 CG PRO A 30 -0.251 7.109 1.813 1.00 0.00 C ATOM 469 CD PRO A 30 0.345 6.919 0.451 1.00 0.00 C ATOM 0 HA PRO A 30 -2.841 7.140 0.255 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.041 9.094 1.687 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.142 7.927 2.392 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.485 7.507 2.511 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.600 6.162 2.224 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.096 7.676 0.227 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.832 5.949 0.353 1.00 0.00 H new