USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 188 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 16 SER OG : rot 34:sc= 0.191 USER MOD Single : A 19 LYS NZ :NH3+ -167:sc= 0.00222 (180deg=0) USER MOD Single : A 21 TYR OH : rot 121:sc= 1.28 USER MOD Single : A 24 SER OG : rot -59:sc= 0.824 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -110:sc= 0.959 USER MOD ----------------------------------------------------------------- ATOM 25 N CYS A 2 -10.147 -3.360 -1.079 1.00 0.00 N ATOM 26 CA CYS A 2 -8.802 -3.412 -0.553 1.00 0.00 C ATOM 27 C CYS A 2 -7.797 -3.094 -1.642 1.00 0.00 C ATOM 28 O CYS A 2 -8.068 -3.277 -2.830 1.00 0.00 O ATOM 29 CB CYS A 2 -8.492 -4.760 0.106 1.00 0.00 C ATOM 30 SG CYS A 2 -8.533 -6.197 -1.008 1.00 0.00 S ATOM 0 HA CYS A 2 -8.724 -2.654 0.227 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.504 -4.704 0.563 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.207 -4.925 0.912 1.00 0.00 H new ATOM 35 N LEU A 3 -6.658 -2.587 -1.221 1.00 0.00 N ATOM 36 CA LEU A 3 -5.594 -2.205 -2.133 1.00 0.00 C ATOM 37 C LEU A 3 -4.738 -3.413 -2.506 1.00 0.00 C ATOM 38 O LEU A 3 -4.288 -4.154 -1.636 1.00 0.00 O ATOM 39 CB LEU A 3 -4.746 -1.120 -1.480 1.00 0.00 C ATOM 40 CG LEU A 3 -5.517 0.139 -1.074 1.00 0.00 C ATOM 41 CD1 LEU A 3 -4.606 1.112 -0.348 1.00 0.00 C ATOM 42 CD2 LEU A 3 -6.139 0.802 -2.295 1.00 0.00 C ATOM 0 H LEU A 3 -6.441 -2.427 -0.237 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.030 -1.817 -3.054 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.266 -1.537 -0.594 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.951 -0.836 -2.169 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.318 -0.154 -0.395 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.172 2.000 -0.068 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.208 0.637 0.549 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.783 1.398 -1.003 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.683 1.695 -1.987 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.354 1.080 -2.998 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.827 0.106 -2.776 1.00 0.00 H new ATOM 54 N ALA A 4 -4.534 -3.614 -3.799 1.00 0.00 N ATOM 55 CA ALA A 4 -3.758 -4.749 -4.292 1.00 0.00 C ATOM 56 C ALA A 4 -2.250 -4.522 -4.167 1.00 0.00 C ATOM 57 O ALA A 4 -1.795 -3.646 -3.423 1.00 0.00 O ATOM 58 CB ALA A 4 -4.136 -5.030 -5.739 1.00 0.00 C ATOM 0 H ALA A 4 -4.896 -3.004 -4.532 1.00 0.00 H new ATOM 0 HA ALA A 4 -3.998 -5.613 -3.672 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.558 -5.877 -6.108 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.199 -5.263 -5.799 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.922 -4.152 -6.348 1.00 0.00 H new ATOM 64 N GLU A 5 -1.481 -5.320 -4.898 1.00 0.00 N ATOM 65 CA GLU A 5 -0.031 -5.221 -4.879 1.00 0.00 C ATOM 66 C GLU A 5 0.443 -3.955 -5.575 1.00 0.00 C ATOM 67 O GLU A 5 0.032 -3.652 -6.695 1.00 0.00 O ATOM 68 CB GLU A 5 0.631 -6.452 -5.520 1.00 0.00 C ATOM 69 CG GLU A 5 -0.040 -6.939 -6.795 1.00 0.00 C ATOM 70 CD GLU A 5 -1.241 -7.819 -6.514 1.00 0.00 C ATOM 71 OE1 GLU A 5 -1.052 -8.934 -5.990 1.00 0.00 O ATOM 72 OE2 GLU A 5 -2.374 -7.374 -6.781 1.00 0.00 O ATOM 0 H GLU A 5 -1.843 -6.047 -5.515 1.00 0.00 H new ATOM 0 HA GLU A 5 0.270 -5.179 -3.832 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.672 -6.215 -5.740 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.636 -7.265 -4.794 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.353 -6.080 -7.389 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.682 -7.494 -7.393 1.00 0.00 H new ATOM 79 N ALA A 6 1.299 -3.222 -4.876 1.00 0.00 N ATOM 80 CA ALA A 6 1.859 -1.965 -5.365 1.00 0.00 C ATOM 81 C ALA A 6 0.763 -0.934 -5.572 1.00 0.00 C ATOM 82 O ALA A 6 0.774 -0.185 -6.547 1.00 0.00 O ATOM 83 CB ALA A 6 2.648 -2.186 -6.651 1.00 0.00 C ATOM 0 H ALA A 6 1.628 -3.483 -3.947 1.00 0.00 H new ATOM 0 HA ALA A 6 2.547 -1.583 -4.611 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.055 -1.236 -6.996 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.464 -2.883 -6.462 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.989 -2.597 -7.416 1.00 0.00 H new ATOM 89 N ALA A 7 -0.186 -0.903 -4.647 1.00 0.00 N ATOM 90 CA ALA A 7 -1.300 0.041 -4.747 1.00 0.00 C ATOM 91 C ALA A 7 -1.130 1.199 -3.777 1.00 0.00 C ATOM 92 O ALA A 7 -0.787 0.990 -2.620 1.00 0.00 O ATOM 93 CB ALA A 7 -2.622 -0.667 -4.501 1.00 0.00 C ATOM 0 H ALA A 7 -0.212 -1.510 -3.828 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.304 0.448 -5.758 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.439 0.050 -4.579 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.757 -1.453 -5.243 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.619 -1.106 -3.503 1.00 0.00 H new ATOM 99 N ASP A 8 -1.373 2.414 -4.246 1.00 0.00 N ATOM 100 CA ASP A 8 -1.244 3.598 -3.404 1.00 0.00 C ATOM 101 C ASP A 8 -2.302 3.608 -2.304 1.00 0.00 C ATOM 102 O ASP A 8 -3.450 3.220 -2.518 1.00 0.00 O ATOM 103 CB ASP A 8 -1.321 4.878 -4.250 1.00 0.00 C ATOM 104 CG ASP A 8 -2.647 5.043 -4.972 1.00 0.00 C ATOM 105 OD1 ASP A 8 -3.612 5.534 -4.349 1.00 0.00 O ATOM 106 OD2 ASP A 8 -2.719 4.669 -6.162 1.00 0.00 O ATOM 0 H ASP A 8 -1.661 2.608 -5.205 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.265 3.565 -2.925 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.156 5.741 -3.605 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.515 4.869 -4.983 1.00 0.00 H new ATOM 111 N CYS A 9 -1.897 4.031 -1.115 1.00 0.00 N ATOM 112 CA CYS A 9 -2.793 4.081 0.027 1.00 0.00 C ATOM 113 C CYS A 9 -3.268 5.506 0.262 1.00 0.00 C ATOM 114 O CYS A 9 -2.542 6.468 -0.004 1.00 0.00 O ATOM 115 CB CYS A 9 -2.100 3.568 1.291 1.00 0.00 C ATOM 116 SG CYS A 9 -0.871 2.254 1.001 1.00 0.00 S ATOM 0 H CYS A 9 -0.947 4.346 -0.918 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.647 3.441 -0.192 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.608 4.406 1.785 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.858 3.193 1.979 1.00 0.00 H new ATOM 200 N SER A 16 -8.239 -0.413 2.873 1.00 0.00 N ATOM 201 CA SER A 16 -7.066 -1.033 3.462 1.00 0.00 C ATOM 202 C SER A 16 -6.431 -2.004 2.475 1.00 0.00 C ATOM 203 O SER A 16 -7.109 -2.540 1.607 1.00 0.00 O ATOM 204 CB SER A 16 -7.451 -1.768 4.742 1.00 0.00 C ATOM 205 OG SER A 16 -8.169 -0.917 5.617 1.00 0.00 O ATOM 0 HA SER A 16 -6.342 -0.255 3.703 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.058 -2.640 4.497 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.553 -2.134 5.240 1.00 0.00 H new ATOM 0 HG SER A 16 -8.721 -0.300 5.093 1.00 0.00 H new ATOM 211 N CYS A 17 -5.135 -2.225 2.606 1.00 0.00 N ATOM 212 CA CYS A 17 -4.419 -3.133 1.715 1.00 0.00 C ATOM 213 C CYS A 17 -4.925 -4.566 1.865 1.00 0.00 C ATOM 214 O CYS A 17 -5.136 -5.041 2.991 1.00 0.00 O ATOM 215 CB CYS A 17 -2.922 -3.114 2.028 1.00 0.00 C ATOM 216 SG CYS A 17 -2.207 -1.450 2.196 1.00 0.00 S ATOM 0 H CYS A 17 -4.552 -1.789 3.321 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.594 -2.793 0.694 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.750 -3.664 2.953 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.392 -3.645 1.238 1.00 0.00 H new ATOM 221 N CYS A 18 -5.077 -5.259 0.737 1.00 0.00 N ATOM 222 CA CYS A 18 -5.504 -6.651 0.733 1.00 0.00 C ATOM 223 C CYS A 18 -4.458 -7.462 1.459 1.00 0.00 C ATOM 224 O CYS A 18 -3.276 -7.142 1.399 1.00 0.00 O ATOM 225 CB CYS A 18 -5.648 -7.196 -0.697 1.00 0.00 C ATOM 226 SG CYS A 18 -6.676 -6.194 -1.827 1.00 0.00 S ATOM 0 H CYS A 18 -4.908 -4.872 -0.191 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.477 -6.721 1.220 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.653 -7.293 -1.131 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.072 -8.199 -0.643 1.00 0.00 H new ATOM 231 N LYS A 19 -4.873 -8.491 2.154 1.00 0.00 N ATOM 232 CA LYS A 19 -3.924 -9.304 2.878 1.00 0.00 C ATOM 233 C LYS A 19 -3.282 -10.320 1.943 1.00 0.00 C ATOM 234 O LYS A 19 -3.908 -10.782 0.991 1.00 0.00 O ATOM 235 CB LYS A 19 -4.591 -9.992 4.064 1.00 0.00 C ATOM 236 CG LYS A 19 -5.436 -9.053 4.910 1.00 0.00 C ATOM 237 CD LYS A 19 -4.630 -7.844 5.358 1.00 0.00 C ATOM 238 CE LYS A 19 -5.506 -6.798 6.025 1.00 0.00 C ATOM 239 NZ LYS A 19 -4.772 -5.522 6.232 1.00 0.00 N ATOM 0 H LYS A 19 -5.847 -8.784 2.235 1.00 0.00 H new ATOM 0 HA LYS A 19 -3.140 -8.657 3.271 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.220 -10.803 3.697 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.823 -10.443 4.692 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.303 -8.724 4.337 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.814 -9.586 5.783 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.852 -8.163 6.052 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.128 -7.402 4.497 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.388 -6.616 5.411 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.858 -7.176 6.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.313 -4.911 6.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.839 -5.721 6.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.650 -5.039 5.319 1.00 0.00 H new ATOM 253 N PRO A 20 -2.015 -10.654 2.195 1.00 0.00 N ATOM 254 CA PRO A 20 -1.264 -10.116 3.312 1.00 0.00 C ATOM 255 C PRO A 20 -0.352 -8.940 2.933 1.00 0.00 C ATOM 256 O PRO A 20 0.748 -8.813 3.467 1.00 0.00 O ATOM 257 CB PRO A 20 -0.427 -11.328 3.717 1.00 0.00 C ATOM 258 CG PRO A 20 -0.170 -12.069 2.436 1.00 0.00 C ATOM 259 CD PRO A 20 -1.208 -11.610 1.431 1.00 0.00 C ATOM 0 HA PRO A 20 -1.908 -9.704 4.089 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.506 -11.023 4.190 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.959 -11.953 4.434 1.00 0.00 H new ATOM 0 HG2 PRO A 20 0.836 -11.864 2.069 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -0.239 -13.145 2.595 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -0.747 -11.143 0.561 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -1.809 -12.442 1.065 1.00 0.00 H new ATOM 267 N TYR A 21 -0.801 -8.083 2.020 1.00 0.00 N ATOM 268 CA TYR A 21 -0.001 -6.932 1.599 1.00 0.00 C ATOM 269 C TYR A 21 -0.067 -5.823 2.642 1.00 0.00 C ATOM 270 O TYR A 21 -1.081 -5.653 3.328 1.00 0.00 O ATOM 271 CB TYR A 21 -0.451 -6.395 0.230 1.00 0.00 C ATOM 272 CG TYR A 21 -0.571 -7.460 -0.845 1.00 0.00 C ATOM 273 CD1 TYR A 21 -1.642 -8.347 -0.867 1.00 0.00 C ATOM 274 CD2 TYR A 21 0.387 -7.571 -1.841 1.00 0.00 C ATOM 275 CE1 TYR A 21 -1.749 -9.314 -1.847 1.00 0.00 C ATOM 276 CE2 TYR A 21 0.287 -8.535 -2.824 1.00 0.00 C ATOM 277 CZ TYR A 21 -0.782 -9.404 -2.823 1.00 0.00 C ATOM 278 OH TYR A 21 -0.881 -10.366 -3.798 1.00 0.00 O ATOM 0 H TYR A 21 -1.708 -8.161 1.559 1.00 0.00 H new ATOM 0 HA TYR A 21 1.030 -7.272 1.503 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -1.415 -5.900 0.345 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.259 -5.637 -0.102 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.403 -8.278 -0.104 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.226 -6.891 -1.848 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -2.587 -9.996 -1.848 1.00 0.00 H new ATOM 0 HE2 TYR A 21 1.044 -8.608 -3.591 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.904 -9.938 -4.679 1.00 0.00 H new ATOM 288 N LEU A 22 1.024 -5.083 2.769 1.00 0.00 N ATOM 289 CA LEU A 22 1.107 -4.003 3.738 1.00 0.00 C ATOM 290 C LEU A 22 1.524 -2.695 3.066 1.00 0.00 C ATOM 291 O LEU A 22 2.353 -2.693 2.154 1.00 0.00 O ATOM 292 CB LEU A 22 2.104 -4.377 4.837 1.00 0.00 C ATOM 293 CG LEU A 22 2.313 -3.322 5.927 1.00 0.00 C ATOM 294 CD1 LEU A 22 1.033 -3.108 6.721 1.00 0.00 C ATOM 295 CD2 LEU A 22 3.451 -3.732 6.849 1.00 0.00 C ATOM 0 H LEU A 22 1.867 -5.212 2.210 1.00 0.00 H new ATOM 0 HA LEU A 22 0.122 -3.853 4.179 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.768 -5.300 5.309 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.067 -4.589 4.372 1.00 0.00 H new ATOM 0 HG LEU A 22 2.578 -2.380 5.447 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.204 -2.355 7.490 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.242 -2.770 6.052 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.735 -4.045 7.191 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.588 -2.972 7.619 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.213 -4.686 7.319 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.370 -3.832 6.271 1.00 0.00 H new ATOM 307 N CYS A 23 0.943 -1.592 3.522 1.00 0.00 N ATOM 308 CA CYS A 23 1.250 -0.276 2.976 1.00 0.00 C ATOM 309 C CYS A 23 2.639 0.169 3.417 1.00 0.00 C ATOM 310 O CYS A 23 2.949 0.177 4.607 1.00 0.00 O ATOM 311 CB CYS A 23 0.199 0.746 3.420 1.00 0.00 C ATOM 312 SG CYS A 23 0.362 2.369 2.612 1.00 0.00 S ATOM 0 H CYS A 23 0.253 -1.583 4.273 1.00 0.00 H new ATOM 0 HA CYS A 23 1.233 -0.340 1.888 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.793 0.346 3.212 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.269 0.880 4.499 1.00 0.00 H new ATOM 317 N SER A 24 3.475 0.529 2.453 1.00 0.00 N ATOM 318 CA SER A 24 4.827 0.965 2.747 1.00 0.00 C ATOM 319 C SER A 24 4.952 2.480 2.618 1.00 0.00 C ATOM 320 O SER A 24 4.549 3.068 1.612 1.00 0.00 O ATOM 321 CB SER A 24 5.824 0.264 1.814 1.00 0.00 C ATOM 322 OG SER A 24 5.507 0.495 0.450 1.00 0.00 O ATOM 0 H SER A 24 3.238 0.527 1.461 1.00 0.00 H new ATOM 0 HA SER A 24 5.058 0.694 3.777 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.832 0.623 2.021 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.820 -0.808 2.014 1.00 0.00 H new ATOM 0 HG SER A 24 4.604 0.163 0.263 1.00 0.00 H new ATOM 328 N CYS A 25 5.521 3.101 3.639 1.00 0.00 N ATOM 329 CA CYS A 25 5.723 4.541 3.658 1.00 0.00 C ATOM 330 C CYS A 25 7.214 4.842 3.646 1.00 0.00 C ATOM 331 O CYS A 25 7.766 5.351 4.620 1.00 0.00 O ATOM 332 CB CYS A 25 5.065 5.170 4.890 1.00 0.00 C ATOM 333 SG CYS A 25 3.243 5.120 4.877 1.00 0.00 S ATOM 0 H CYS A 25 5.855 2.623 4.476 1.00 0.00 H new ATOM 0 HA CYS A 25 5.257 4.973 2.772 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.424 4.656 5.781 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.388 6.208 4.969 1.00 0.00 H new ATOM 338 N ILE A 26 7.863 4.491 2.542 1.00 0.00 N ATOM 339 CA ILE A 26 9.307 4.684 2.374 1.00 0.00 C ATOM 340 C ILE A 26 9.696 6.155 2.199 1.00 0.00 C ATOM 341 O ILE A 26 10.537 6.483 1.366 1.00 0.00 O ATOM 342 CB ILE A 26 9.865 3.875 1.179 1.00 0.00 C ATOM 343 CG1 ILE A 26 9.126 4.211 -0.135 1.00 0.00 C ATOM 344 CG2 ILE A 26 9.798 2.388 1.478 1.00 0.00 C ATOM 345 CD1 ILE A 26 7.784 3.523 -0.309 1.00 0.00 C ATOM 0 H ILE A 26 7.407 4.064 1.735 1.00 0.00 H new ATOM 0 HA ILE A 26 9.751 4.317 3.300 1.00 0.00 H new ATOM 0 HB ILE A 26 10.908 4.157 1.039 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.974 5.289 -0.183 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.767 3.942 -0.974 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.193 1.828 0.630 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.391 2.168 2.366 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.762 2.098 1.653 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.343 3.821 -1.260 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.925 2.442 -0.298 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.119 3.811 0.506 1.00 0.00 H new ATOM 357 N PHE A 27 9.096 7.022 3.007 1.00 0.00 N ATOM 358 CA PHE A 27 9.374 8.458 2.986 1.00 0.00 C ATOM 359 C PHE A 27 9.002 9.102 1.650 1.00 0.00 C ATOM 360 O PHE A 27 9.496 10.177 1.310 1.00 0.00 O ATOM 361 CB PHE A 27 10.849 8.727 3.312 1.00 0.00 C ATOM 362 CG PHE A 27 11.187 8.605 4.774 1.00 0.00 C ATOM 363 CD1 PHE A 27 10.864 7.461 5.488 1.00 0.00 C ATOM 364 CD2 PHE A 27 11.826 9.642 5.435 1.00 0.00 C ATOM 365 CE1 PHE A 27 11.173 7.354 6.832 1.00 0.00 C ATOM 366 CE2 PHE A 27 12.138 9.540 6.777 1.00 0.00 C ATOM 367 CZ PHE A 27 11.811 8.395 7.476 1.00 0.00 C ATOM 0 H PHE A 27 8.399 6.749 3.700 1.00 0.00 H new ATOM 0 HA PHE A 27 8.748 8.915 3.753 1.00 0.00 H new ATOM 0 HB2 PHE A 27 11.468 8.030 2.747 1.00 0.00 H new ATOM 0 HB3 PHE A 27 11.108 9.730 2.973 1.00 0.00 H new ATOM 0 HD1 PHE A 27 10.365 6.644 4.989 1.00 0.00 H new ATOM 0 HD2 PHE A 27 12.083 10.541 4.894 1.00 0.00 H new ATOM 0 HE1 PHE A 27 10.916 6.458 7.377 1.00 0.00 H new ATOM 0 HE2 PHE A 27 12.637 10.355 7.279 1.00 0.00 H new ATOM 0 HZ PHE A 27 12.054 8.314 8.525 1.00 0.00 H new ATOM 377 N PHE A 28 8.110 8.461 0.911 1.00 0.00 N ATOM 378 CA PHE A 28 7.655 8.991 -0.366 1.00 0.00 C ATOM 379 C PHE A 28 6.144 9.085 -0.373 1.00 0.00 C ATOM 380 O PHE A 28 5.451 8.147 0.019 1.00 0.00 O ATOM 381 CB PHE A 28 8.109 8.124 -1.543 1.00 0.00 C ATOM 382 CG PHE A 28 9.534 8.343 -1.983 1.00 0.00 C ATOM 383 CD1 PHE A 28 10.586 8.233 -1.089 1.00 0.00 C ATOM 384 CD2 PHE A 28 9.815 8.662 -3.302 1.00 0.00 C ATOM 385 CE1 PHE A 28 11.890 8.435 -1.501 1.00 0.00 C ATOM 386 CE2 PHE A 28 11.117 8.866 -3.720 1.00 0.00 C ATOM 387 CZ PHE A 28 12.156 8.753 -2.818 1.00 0.00 C ATOM 0 H PHE A 28 7.686 7.571 1.174 1.00 0.00 H new ATOM 0 HA PHE A 28 8.098 9.980 -0.484 1.00 0.00 H new ATOM 0 HB2 PHE A 28 7.985 7.076 -1.271 1.00 0.00 H new ATOM 0 HB3 PHE A 28 7.450 8.314 -2.390 1.00 0.00 H new ATOM 0 HD1 PHE A 28 10.385 7.986 -0.057 1.00 0.00 H new ATOM 0 HD2 PHE A 28 9.007 8.752 -4.012 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.700 8.344 -0.793 1.00 0.00 H new ATOM 0 HE2 PHE A 28 11.321 9.114 -4.751 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.174 8.913 -3.142 1.00 0.00 H new ATOM 397 N TYR A 29 5.647 10.219 -0.819 1.00 0.00 N ATOM 398 CA TYR A 29 4.216 10.455 -0.895 1.00 0.00 C ATOM 399 C TYR A 29 3.686 10.057 -2.272 1.00 0.00 C ATOM 400 O TYR A 29 4.198 10.522 -3.290 1.00 0.00 O ATOM 401 CB TYR A 29 3.901 11.928 -0.614 1.00 0.00 C ATOM 402 CG TYR A 29 2.420 12.227 -0.503 1.00 0.00 C ATOM 403 CD1 TYR A 29 1.636 11.601 0.458 1.00 0.00 C ATOM 404 CD2 TYR A 29 1.808 13.136 -1.357 1.00 0.00 C ATOM 405 CE1 TYR A 29 0.284 11.869 0.564 1.00 0.00 C ATOM 406 CE2 TYR A 29 0.457 13.410 -1.257 1.00 0.00 C ATOM 407 CZ TYR A 29 -0.300 12.775 -0.296 1.00 0.00 C ATOM 408 OH TYR A 29 -1.645 13.044 -0.194 1.00 0.00 O ATOM 0 H TYR A 29 6.218 11.002 -1.138 1.00 0.00 H new ATOM 0 HA TYR A 29 3.724 9.843 -0.139 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.392 12.224 0.313 1.00 0.00 H new ATOM 0 HB3 TYR A 29 4.327 12.539 -1.410 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.091 10.892 1.134 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.397 13.637 -2.111 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.311 11.372 1.316 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.004 14.119 -1.929 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.899 13.705 -0.872 1.00 0.00 H new ATOM 418 N PRO A 30 2.650 9.209 -2.331 1.00 0.00 N ATOM 419 CA PRO A 30 2.008 8.630 -1.164 1.00 0.00 C ATOM 420 C PRO A 30 2.561 7.247 -0.826 1.00 0.00 C ATOM 421 O PRO A 30 3.428 6.720 -1.526 1.00 0.00 O ATOM 422 CB PRO A 30 0.558 8.526 -1.629 1.00 0.00 C ATOM 423 CG PRO A 30 0.640 8.282 -3.107 1.00 0.00 C ATOM 424 CD PRO A 30 2.015 8.726 -3.564 1.00 0.00 C ATOM 0 HA PRO A 30 2.157 9.217 -0.258 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.039 7.712 -1.123 1.00 0.00 H new ATOM 0 HB3 PRO A 30 0.007 9.441 -1.410 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.483 7.227 -3.331 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.137 8.838 -3.632 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.575 7.903 -4.007 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.953 9.512 -4.317 1.00 0.00 H new ATOM 432 N CYS A 31 2.031 6.649 0.227 1.00 0.00 N ATOM 433 CA CYS A 31 2.448 5.318 0.631 1.00 0.00 C ATOM 434 C CYS A 31 1.777 4.303 -0.286 1.00 0.00 C ATOM 435 O CYS A 31 0.785 4.627 -0.933 1.00 0.00 O ATOM 436 CB CYS A 31 2.062 5.057 2.087 1.00 0.00 C ATOM 437 SG CYS A 31 2.736 6.262 3.275 1.00 0.00 S ATOM 0 H CYS A 31 1.311 7.065 0.818 1.00 0.00 H new ATOM 0 HA CYS A 31 3.531 5.230 0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.975 5.056 2.167 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.403 4.060 2.367 1.00 0.00 H new ATOM 442 N SER A 32 2.315 3.097 -0.375 1.00 0.00 N ATOM 443 CA SER A 32 1.730 2.098 -1.259 1.00 0.00 C ATOM 444 C SER A 32 1.874 0.679 -0.715 1.00 0.00 C ATOM 445 O SER A 32 2.942 0.287 -0.243 1.00 0.00 O ATOM 446 CB SER A 32 2.375 2.207 -2.642 1.00 0.00 C ATOM 447 OG SER A 32 3.778 2.413 -2.532 1.00 0.00 O ATOM 0 H SER A 32 3.139 2.789 0.142 1.00 0.00 H new ATOM 0 HA SER A 32 0.661 2.299 -1.328 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.180 1.298 -3.211 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.924 3.032 -3.194 1.00 0.00 H new ATOM 0 HG SER A 32 3.998 3.325 -2.815 1.00 0.00 H new ATOM 453 N CYS A 33 0.790 -0.085 -0.799 1.00 0.00 N ATOM 454 CA CYS A 33 0.770 -1.462 -0.341 1.00 0.00 C ATOM 455 C CYS A 33 1.654 -2.309 -1.228 1.00 0.00 C ATOM 456 O CYS A 33 1.545 -2.256 -2.457 1.00 0.00 O ATOM 457 CB CYS A 33 -0.652 -2.024 -0.356 1.00 0.00 C ATOM 458 SG CYS A 33 -1.909 -0.869 0.277 1.00 0.00 S ATOM 0 H CYS A 33 -0.097 0.236 -1.187 1.00 0.00 H new ATOM 0 HA CYS A 33 1.142 -1.486 0.683 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.911 -2.303 -1.377 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.678 -2.936 0.240 1.00 0.00 H new ATOM 463 N ARG A 34 2.523 -3.072 -0.586 1.00 0.00 N ATOM 464 CA ARG A 34 3.460 -3.950 -1.262 1.00 0.00 C ATOM 465 C ARG A 34 3.315 -5.355 -0.697 1.00 0.00 C ATOM 466 O ARG A 34 2.886 -5.517 0.449 1.00 0.00 O ATOM 467 CB ARG A 34 4.896 -3.456 -1.048 1.00 0.00 C ATOM 468 CG ARG A 34 5.114 -2.004 -1.440 1.00 0.00 C ATOM 469 CD ARG A 34 5.041 -1.806 -2.944 1.00 0.00 C ATOM 470 NE ARG A 34 4.973 -0.390 -3.304 1.00 0.00 N ATOM 471 CZ ARG A 34 5.095 0.075 -4.546 1.00 0.00 C ATOM 472 NH1 ARG A 34 5.375 -0.752 -5.548 1.00 0.00 N ATOM 473 NH2 ARG A 34 4.945 1.373 -4.782 1.00 0.00 N ATOM 0 H ARG A 34 2.597 -3.099 0.431 1.00 0.00 H new ATOM 0 HA ARG A 34 3.246 -3.954 -2.331 1.00 0.00 H new ATOM 0 HB2 ARG A 34 5.160 -3.582 0.002 1.00 0.00 H new ATOM 0 HB3 ARG A 34 5.575 -4.084 -1.625 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.363 -1.380 -0.955 1.00 0.00 H new ATOM 0 HG3 ARG A 34 6.087 -1.672 -1.077 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.915 -2.258 -3.413 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.165 -2.323 -3.336 1.00 0.00 H new ATOM 0 HE ARG A 34 4.822 0.286 -2.555 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.498 -1.748 -5.368 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.467 -0.390 -6.497 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.737 2.010 -4.013 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.038 1.733 -5.732 1.00 0.00 H new ATOM 487 N PRO A 35 3.660 -6.384 -1.484 1.00 0.00 N ATOM 488 CA PRO A 35 3.572 -7.779 -1.045 1.00 0.00 C ATOM 489 C PRO A 35 4.328 -8.005 0.261 1.00 0.00 C ATOM 490 O PRO A 35 5.313 -7.322 0.542 1.00 0.00 O ATOM 491 CB PRO A 35 4.228 -8.566 -2.181 1.00 0.00 C ATOM 492 CG PRO A 35 4.125 -7.683 -3.376 1.00 0.00 C ATOM 493 CD PRO A 35 4.166 -6.270 -2.865 1.00 0.00 C ATOM 0 HA PRO A 35 2.543 -8.082 -0.850 1.00 0.00 H new ATOM 0 HB2 PRO A 35 5.268 -8.798 -1.951 1.00 0.00 H new ATOM 0 HB3 PRO A 35 3.719 -9.516 -2.348 1.00 0.00 H new ATOM 0 HG2 PRO A 35 4.946 -7.869 -4.068 1.00 0.00 H new ATOM 0 HG3 PRO A 35 3.200 -7.872 -3.920 1.00 0.00 H new ATOM 0 HD2 PRO A 35 5.178 -5.865 -2.889 1.00 0.00 H new ATOM 0 HD3 PRO A 35 3.543 -5.608 -3.467 1.00 0.00 H new