USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=5 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 19:sc= 0.293 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot -144:sc= 1.23 USER MOD Single : A 24 SER OG : rot -52:sc= 1.05 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 41:sc= 0.854 USER MOD ----------------------------------------------------------------- ATOM 25 N CYS A 2 -10.207 -3.547 -0.607 1.00 0.00 N ATOM 26 CA CYS A 2 -8.848 -3.454 -0.106 1.00 0.00 C ATOM 27 C CYS A 2 -7.904 -3.122 -1.247 1.00 0.00 C ATOM 28 O CYS A 2 -8.228 -3.339 -2.416 1.00 0.00 O ATOM 29 CB CYS A 2 -8.427 -4.754 0.596 1.00 0.00 C ATOM 30 SG CYS A 2 -8.590 -6.263 -0.414 1.00 0.00 S ATOM 0 HA CYS A 2 -8.801 -2.655 0.634 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.389 -4.658 0.914 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.027 -4.872 1.498 1.00 0.00 H new ATOM 35 N LEU A 3 -6.761 -2.570 -0.898 1.00 0.00 N ATOM 36 CA LEU A 3 -5.760 -2.170 -1.872 1.00 0.00 C ATOM 37 C LEU A 3 -4.955 -3.374 -2.351 1.00 0.00 C ATOM 38 O LEU A 3 -4.543 -4.209 -1.553 1.00 0.00 O ATOM 39 CB LEU A 3 -4.858 -1.121 -1.239 1.00 0.00 C ATOM 40 CG LEU A 3 -5.598 0.134 -0.777 1.00 0.00 C ATOM 41 CD1 LEU A 3 -4.673 1.048 -0.002 1.00 0.00 C ATOM 42 CD2 LEU A 3 -6.199 0.869 -1.967 1.00 0.00 C ATOM 0 H LEU A 3 -6.497 -2.385 0.070 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.249 -1.745 -2.748 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.346 -1.564 -0.385 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.090 -0.834 -1.958 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.408 -0.173 -0.115 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.221 1.935 0.317 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.292 0.522 0.874 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.839 1.346 -0.638 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.722 1.760 -1.618 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.404 1.160 -2.654 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.902 0.214 -2.482 1.00 0.00 H new ATOM 54 N ALA A 4 -4.753 -3.468 -3.657 1.00 0.00 N ATOM 55 CA ALA A 4 -4.028 -4.592 -4.243 1.00 0.00 C ATOM 56 C ALA A 4 -2.513 -4.455 -4.084 1.00 0.00 C ATOM 57 O ALA A 4 -2.023 -3.630 -3.306 1.00 0.00 O ATOM 58 CB ALA A 4 -4.394 -4.723 -5.713 1.00 0.00 C ATOM 0 H ALA A 4 -5.081 -2.779 -4.334 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.323 -5.493 -3.705 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.852 -5.562 -6.149 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.466 -4.895 -5.807 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.126 -3.806 -6.238 1.00 0.00 H new ATOM 64 N GLU A 5 -1.778 -5.278 -4.822 1.00 0.00 N ATOM 65 CA GLU A 5 -0.327 -5.269 -4.772 1.00 0.00 C ATOM 66 C GLU A 5 0.241 -4.042 -5.471 1.00 0.00 C ATOM 67 O GLU A 5 -0.133 -3.719 -6.597 1.00 0.00 O ATOM 68 CB GLU A 5 0.267 -6.550 -5.378 1.00 0.00 C ATOM 69 CG GLU A 5 -0.365 -6.982 -6.694 1.00 0.00 C ATOM 70 CD GLU A 5 -1.660 -7.740 -6.491 1.00 0.00 C ATOM 71 OE1 GLU A 5 -1.612 -8.865 -5.954 1.00 0.00 O ATOM 72 OE2 GLU A 5 -2.726 -7.191 -6.830 1.00 0.00 O ATOM 0 H GLU A 5 -2.170 -5.964 -5.466 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.043 -5.229 -3.720 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.335 -6.400 -5.535 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.162 -7.360 -4.656 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.555 -6.102 -7.309 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.338 -7.609 -7.243 1.00 0.00 H new ATOM 79 N ALA A 6 1.130 -3.360 -4.762 1.00 0.00 N ATOM 80 CA ALA A 6 1.776 -2.142 -5.247 1.00 0.00 C ATOM 81 C ALA A 6 0.745 -1.052 -5.496 1.00 0.00 C ATOM 82 O ALA A 6 0.860 -0.274 -6.442 1.00 0.00 O ATOM 83 CB ALA A 6 2.595 -2.420 -6.503 1.00 0.00 C ATOM 0 H ALA A 6 1.427 -3.636 -3.826 1.00 0.00 H new ATOM 0 HA ALA A 6 2.462 -1.790 -4.476 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.065 -1.497 -6.843 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.365 -3.158 -6.279 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.941 -2.804 -7.286 1.00 0.00 H new ATOM 89 N ALA A 7 -0.259 -1.003 -4.633 1.00 0.00 N ATOM 90 CA ALA A 7 -1.320 -0.005 -4.759 1.00 0.00 C ATOM 91 C ALA A 7 -1.111 1.126 -3.768 1.00 0.00 C ATOM 92 O ALA A 7 -0.723 0.882 -2.638 1.00 0.00 O ATOM 93 CB ALA A 7 -2.683 -0.647 -4.552 1.00 0.00 C ATOM 0 H ALA A 7 -0.365 -1.637 -3.841 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.282 0.409 -5.767 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.461 0.111 -4.649 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.837 -1.423 -5.301 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.730 -1.089 -3.557 1.00 0.00 H new ATOM 99 N ASP A 8 -1.364 2.355 -4.189 1.00 0.00 N ATOM 100 CA ASP A 8 -1.191 3.510 -3.311 1.00 0.00 C ATOM 101 C ASP A 8 -2.137 3.435 -2.114 1.00 0.00 C ATOM 102 O ASP A 8 -3.232 2.880 -2.202 1.00 0.00 O ATOM 103 CB ASP A 8 -1.394 4.822 -4.085 1.00 0.00 C ATOM 104 CG ASP A 8 -2.840 5.083 -4.467 1.00 0.00 C ATOM 105 OD1 ASP A 8 -3.611 5.556 -3.605 1.00 0.00 O ATOM 106 OD2 ASP A 8 -3.200 4.807 -5.633 1.00 0.00 O ATOM 0 H ASP A 8 -1.689 2.582 -5.129 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.169 3.493 -2.934 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.031 5.652 -3.479 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.786 4.799 -4.990 1.00 0.00 H new ATOM 111 N CYS A 9 -1.695 3.980 -0.990 1.00 0.00 N ATOM 112 CA CYS A 9 -2.488 3.972 0.227 1.00 0.00 C ATOM 113 C CYS A 9 -2.379 5.290 0.962 1.00 0.00 C ATOM 114 O CYS A 9 -1.346 5.967 0.927 1.00 0.00 O ATOM 115 CB CYS A 9 -2.078 2.830 1.161 1.00 0.00 C ATOM 116 SG CYS A 9 -0.303 2.422 1.136 1.00 0.00 S ATOM 0 H CYS A 9 -0.787 4.435 -0.897 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.524 3.819 -0.075 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.361 3.093 2.180 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.645 1.939 0.893 1.00 0.00 H new ATOM 200 N SER A 16 -7.854 -0.350 3.399 1.00 0.00 N ATOM 201 CA SER A 16 -6.881 -1.270 3.948 1.00 0.00 C ATOM 202 C SER A 16 -6.286 -2.103 2.827 1.00 0.00 C ATOM 203 O SER A 16 -6.969 -2.427 1.863 1.00 0.00 O ATOM 204 CB SER A 16 -7.532 -2.173 4.992 1.00 0.00 C ATOM 205 OG SER A 16 -8.350 -1.419 5.871 1.00 0.00 O ATOM 0 HA SER A 16 -6.087 -0.703 4.435 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.131 -2.937 4.496 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.761 -2.693 5.561 1.00 0.00 H new ATOM 0 HG SER A 16 -8.570 -0.559 5.456 1.00 0.00 H new ATOM 211 N CYS A 17 -5.021 -2.443 2.947 1.00 0.00 N ATOM 212 CA CYS A 17 -4.357 -3.242 1.930 1.00 0.00 C ATOM 213 C CYS A 17 -4.833 -4.688 2.022 1.00 0.00 C ATOM 214 O CYS A 17 -4.996 -5.216 3.124 1.00 0.00 O ATOM 215 CB CYS A 17 -2.840 -3.203 2.121 1.00 0.00 C ATOM 216 SG CYS A 17 -2.161 -1.546 2.463 1.00 0.00 S ATOM 0 H CYS A 17 -4.429 -2.181 3.736 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.604 -2.829 0.952 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.573 -3.867 2.943 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.364 -3.598 1.224 1.00 0.00 H new ATOM 221 N CYS A 18 -5.033 -5.331 0.878 1.00 0.00 N ATOM 222 CA CYS A 18 -5.451 -6.723 0.858 1.00 0.00 C ATOM 223 C CYS A 18 -4.374 -7.550 1.525 1.00 0.00 C ATOM 224 O CYS A 18 -3.192 -7.252 1.393 1.00 0.00 O ATOM 225 CB CYS A 18 -5.675 -7.219 -0.577 1.00 0.00 C ATOM 226 SG CYS A 18 -6.902 -6.269 -1.544 1.00 0.00 S ATOM 0 H CYS A 18 -4.912 -4.911 -0.044 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.397 -6.820 1.390 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.722 -7.196 -1.106 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.993 -8.261 -0.539 1.00 0.00 H new ATOM 231 N LYS A 19 -4.770 -8.562 2.257 1.00 0.00 N ATOM 232 CA LYS A 19 -3.811 -9.389 2.956 1.00 0.00 C ATOM 233 C LYS A 19 -3.140 -10.366 1.998 1.00 0.00 C ATOM 234 O LYS A 19 -3.776 -10.882 1.081 1.00 0.00 O ATOM 235 CB LYS A 19 -4.502 -10.135 4.098 1.00 0.00 C ATOM 236 CG LYS A 19 -5.692 -10.978 3.662 1.00 0.00 C ATOM 237 CD LYS A 19 -6.302 -11.738 4.831 1.00 0.00 C ATOM 238 CE LYS A 19 -6.876 -10.796 5.879 1.00 0.00 C ATOM 239 NZ LYS A 19 -7.478 -11.538 7.022 1.00 0.00 N ATOM 0 H LYS A 19 -5.745 -8.834 2.386 1.00 0.00 H new ATOM 0 HA LYS A 19 -3.035 -8.748 3.376 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.774 -10.781 4.588 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.837 -9.411 4.840 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.448 -10.335 3.212 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.376 -11.684 2.894 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.089 -12.397 4.465 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.542 -12.372 5.289 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.088 -10.139 6.247 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.633 -10.160 5.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.858 -10.861 7.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.247 -12.146 6.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.750 -12.126 7.476 1.00 0.00 H new ATOM 253 N PRO A 20 -1.833 -10.613 2.185 1.00 0.00 N ATOM 254 CA PRO A 20 -1.036 -10.027 3.255 1.00 0.00 C ATOM 255 C PRO A 20 -0.152 -8.852 2.803 1.00 0.00 C ATOM 256 O PRO A 20 0.998 -8.739 3.228 1.00 0.00 O ATOM 257 CB PRO A 20 -0.166 -11.220 3.650 1.00 0.00 C ATOM 258 CG PRO A 20 0.023 -12.008 2.380 1.00 0.00 C ATOM 259 CD PRO A 20 -1.011 -11.519 1.384 1.00 0.00 C ATOM 0 HA PRO A 20 -1.650 -9.596 4.046 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.791 -10.892 4.056 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.649 -11.822 4.419 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.030 -11.868 1.988 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -0.100 -13.075 2.568 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -0.549 -11.006 0.541 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -1.598 -12.341 0.974 1.00 0.00 H new ATOM 267 N TYR A 21 -0.682 -7.979 1.957 1.00 0.00 N ATOM 268 CA TYR A 21 0.080 -6.823 1.481 1.00 0.00 C ATOM 269 C TYR A 21 0.099 -5.744 2.558 1.00 0.00 C ATOM 270 O TYR A 21 -0.848 -5.616 3.334 1.00 0.00 O ATOM 271 CB TYR A 21 -0.520 -6.261 0.184 1.00 0.00 C ATOM 272 CG TYR A 21 -0.833 -7.315 -0.860 1.00 0.00 C ATOM 273 CD1 TYR A 21 -0.050 -8.455 -0.990 1.00 0.00 C ATOM 274 CD2 TYR A 21 -1.922 -7.169 -1.711 1.00 0.00 C ATOM 275 CE1 TYR A 21 -0.342 -9.418 -1.936 1.00 0.00 C ATOM 276 CE2 TYR A 21 -2.219 -8.128 -2.660 1.00 0.00 C ATOM 277 CZ TYR A 21 -1.426 -9.250 -2.768 1.00 0.00 C ATOM 278 OH TYR A 21 -1.718 -10.207 -3.709 1.00 0.00 O ATOM 0 H TYR A 21 -1.630 -8.045 1.586 1.00 0.00 H new ATOM 0 HA TYR A 21 1.099 -7.145 1.269 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -1.435 -5.720 0.424 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.175 -5.538 -0.242 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.802 -8.591 -0.340 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -2.546 -6.292 -1.629 1.00 0.00 H new ATOM 0 HE1 TYR A 21 0.277 -10.299 -2.023 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.069 -7.999 -3.314 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.063 -9.775 -4.518 1.00 0.00 H new ATOM 288 N LEU A 22 1.183 -4.987 2.623 1.00 0.00 N ATOM 289 CA LEU A 22 1.310 -3.948 3.635 1.00 0.00 C ATOM 290 C LEU A 22 1.655 -2.592 3.024 1.00 0.00 C ATOM 291 O LEU A 22 2.507 -2.495 2.140 1.00 0.00 O ATOM 292 CB LEU A 22 2.381 -4.356 4.650 1.00 0.00 C ATOM 293 CG LEU A 22 2.663 -3.339 5.760 1.00 0.00 C ATOM 294 CD1 LEU A 22 1.439 -3.154 6.644 1.00 0.00 C ATOM 295 CD2 LEU A 22 3.860 -3.777 6.590 1.00 0.00 C ATOM 0 H LEU A 22 1.981 -5.070 1.994 1.00 0.00 H new ATOM 0 HA LEU A 22 0.346 -3.842 4.132 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.079 -5.296 5.112 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.310 -4.548 4.113 1.00 0.00 H new ATOM 0 HG LEU A 22 2.896 -2.381 5.296 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.661 -2.428 7.426 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.605 -2.794 6.041 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.172 -4.107 7.100 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.047 -3.043 7.374 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.654 -4.747 7.042 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.738 -3.855 5.949 1.00 0.00 H new ATOM 307 N CYS A 23 0.991 -1.549 3.517 1.00 0.00 N ATOM 308 CA CYS A 23 1.216 -0.184 3.052 1.00 0.00 C ATOM 309 C CYS A 23 2.610 0.281 3.456 1.00 0.00 C ATOM 310 O CYS A 23 2.970 0.230 4.632 1.00 0.00 O ATOM 311 CB CYS A 23 0.152 0.751 3.640 1.00 0.00 C ATOM 312 SG CYS A 23 0.269 2.484 3.084 1.00 0.00 S ATOM 0 H CYS A 23 0.284 -1.627 4.248 1.00 0.00 H new ATOM 0 HA CYS A 23 1.141 -0.161 1.965 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.834 0.366 3.380 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.227 0.727 4.727 1.00 0.00 H new ATOM 317 N SER A 24 3.400 0.718 2.486 1.00 0.00 N ATOM 318 CA SER A 24 4.749 1.172 2.767 1.00 0.00 C ATOM 319 C SER A 24 4.871 2.683 2.584 1.00 0.00 C ATOM 320 O SER A 24 4.531 3.226 1.532 1.00 0.00 O ATOM 321 CB SER A 24 5.760 0.434 1.878 1.00 0.00 C ATOM 322 OG SER A 24 5.482 0.620 0.500 1.00 0.00 O ATOM 0 H SER A 24 3.130 0.767 1.504 1.00 0.00 H new ATOM 0 HA SER A 24 4.972 0.943 3.809 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.766 0.791 2.098 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.741 -0.630 2.112 1.00 0.00 H new ATOM 0 HG SER A 24 4.543 0.401 0.323 1.00 0.00 H new ATOM 328 N CYS A 25 5.373 3.345 3.615 1.00 0.00 N ATOM 329 CA CYS A 25 5.571 4.787 3.595 1.00 0.00 C ATOM 330 C CYS A 25 7.064 5.082 3.662 1.00 0.00 C ATOM 331 O CYS A 25 7.559 5.616 4.654 1.00 0.00 O ATOM 332 CB CYS A 25 4.850 5.457 4.770 1.00 0.00 C ATOM 333 SG CYS A 25 3.033 5.337 4.709 1.00 0.00 S ATOM 0 H CYS A 25 5.654 2.899 4.488 1.00 0.00 H new ATOM 0 HA CYS A 25 5.153 5.190 2.672 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.200 5.007 5.699 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.131 6.510 4.800 1.00 0.00 H new ATOM 338 N ILE A 26 7.780 4.688 2.615 1.00 0.00 N ATOM 339 CA ILE A 26 9.234 4.864 2.537 1.00 0.00 C ATOM 340 C ILE A 26 9.635 6.334 2.309 1.00 0.00 C ATOM 341 O ILE A 26 10.466 6.659 1.467 1.00 0.00 O ATOM 342 CB ILE A 26 9.820 3.940 1.444 1.00 0.00 C ATOM 343 CG1 ILE A 26 11.355 3.943 1.475 1.00 0.00 C ATOM 344 CG2 ILE A 26 9.294 4.321 0.063 1.00 0.00 C ATOM 345 CD1 ILE A 26 11.987 2.977 0.495 1.00 0.00 C ATOM 0 H ILE A 26 7.374 4.238 1.795 1.00 0.00 H new ATOM 0 HA ILE A 26 9.657 4.580 3.500 1.00 0.00 H new ATOM 0 HB ILE A 26 9.489 2.923 1.657 1.00 0.00 H new ATOM 0 HG12 ILE A 26 11.712 4.950 1.260 1.00 0.00 H new ATOM 0 HG13 ILE A 26 11.689 3.695 2.482 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.722 3.655 -0.686 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.208 4.231 0.050 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.576 5.350 -0.163 1.00 0.00 H new ATOM 0 HD11 ILE A 26 13.072 3.036 0.575 1.00 0.00 H new ATOM 0 HD12 ILE A 26 11.661 1.962 0.723 1.00 0.00 H new ATOM 0 HD13 ILE A 26 11.683 3.237 -0.519 1.00 0.00 H new ATOM 357 N PHE A 27 9.036 7.207 3.104 1.00 0.00 N ATOM 358 CA PHE A 27 9.295 8.650 3.067 1.00 0.00 C ATOM 359 C PHE A 27 8.974 9.267 1.705 1.00 0.00 C ATOM 360 O PHE A 27 9.478 10.337 1.366 1.00 0.00 O ATOM 361 CB PHE A 27 10.750 8.959 3.450 1.00 0.00 C ATOM 362 CG PHE A 27 11.057 8.770 4.914 1.00 0.00 C ATOM 363 CD1 PHE A 27 10.814 7.559 5.545 1.00 0.00 C ATOM 364 CD2 PHE A 27 11.597 9.808 5.655 1.00 0.00 C ATOM 365 CE1 PHE A 27 11.101 7.390 6.886 1.00 0.00 C ATOM 366 CE2 PHE A 27 11.886 9.645 6.997 1.00 0.00 C ATOM 367 CZ PHE A 27 11.637 8.435 7.613 1.00 0.00 C ATOM 0 H PHE A 27 8.346 6.936 3.805 1.00 0.00 H new ATOM 0 HA PHE A 27 8.627 9.102 3.801 1.00 0.00 H new ATOM 0 HB2 PHE A 27 11.411 8.319 2.866 1.00 0.00 H new ATOM 0 HB3 PHE A 27 10.976 9.989 3.173 1.00 0.00 H new ATOM 0 HD1 PHE A 27 10.395 6.738 4.981 1.00 0.00 H new ATOM 0 HD2 PHE A 27 11.795 10.757 5.178 1.00 0.00 H new ATOM 0 HE1 PHE A 27 10.906 6.442 7.365 1.00 0.00 H new ATOM 0 HE2 PHE A 27 12.306 10.463 7.563 1.00 0.00 H new ATOM 0 HZ PHE A 27 11.861 8.306 8.662 1.00 0.00 H new ATOM 377 N PHE A 28 8.111 8.614 0.941 1.00 0.00 N ATOM 378 CA PHE A 28 7.711 9.124 -0.362 1.00 0.00 C ATOM 379 C PHE A 28 6.201 9.200 -0.442 1.00 0.00 C ATOM 380 O PHE A 28 5.500 8.264 -0.064 1.00 0.00 O ATOM 381 CB PHE A 28 8.233 8.255 -1.508 1.00 0.00 C ATOM 382 CG PHE A 28 9.666 8.513 -1.892 1.00 0.00 C ATOM 383 CD1 PHE A 28 10.693 8.359 -0.977 1.00 0.00 C ATOM 384 CD2 PHE A 28 9.981 8.915 -3.181 1.00 0.00 C ATOM 385 CE1 PHE A 28 12.005 8.598 -1.337 1.00 0.00 C ATOM 386 CE2 PHE A 28 11.291 9.156 -3.547 1.00 0.00 C ATOM 387 CZ PHE A 28 12.305 8.998 -2.623 1.00 0.00 C ATOM 0 H PHE A 28 7.674 7.730 1.201 1.00 0.00 H new ATOM 0 HA PHE A 28 8.147 10.117 -0.469 1.00 0.00 H new ATOM 0 HB2 PHE A 28 8.130 7.207 -1.227 1.00 0.00 H new ATOM 0 HB3 PHE A 28 7.603 8.414 -2.383 1.00 0.00 H new ATOM 0 HD1 PHE A 28 10.466 8.048 0.032 1.00 0.00 H new ATOM 0 HD2 PHE A 28 9.192 9.041 -3.908 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.796 8.472 -0.612 1.00 0.00 H new ATOM 0 HE2 PHE A 28 11.522 9.468 -4.555 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.330 9.187 -2.906 1.00 0.00 H new ATOM 397 N TYR A 29 5.716 10.320 -0.935 1.00 0.00 N ATOM 398 CA TYR A 29 4.289 10.543 -1.085 1.00 0.00 C ATOM 399 C TYR A 29 3.828 10.114 -2.477 1.00 0.00 C ATOM 400 O TYR A 29 4.386 10.562 -3.478 1.00 0.00 O ATOM 401 CB TYR A 29 3.957 12.021 -0.854 1.00 0.00 C ATOM 402 CG TYR A 29 2.474 12.320 -0.816 1.00 0.00 C ATOM 403 CD1 TYR A 29 1.647 11.712 0.121 1.00 0.00 C ATOM 404 CD2 TYR A 29 1.903 13.213 -1.714 1.00 0.00 C ATOM 405 CE1 TYR A 29 0.293 11.985 0.160 1.00 0.00 C ATOM 406 CE2 TYR A 29 0.549 13.491 -1.680 1.00 0.00 C ATOM 407 CZ TYR A 29 -0.251 12.874 -0.741 1.00 0.00 C ATOM 408 OH TYR A 29 -1.598 13.146 -0.704 1.00 0.00 O ATOM 0 H TYR A 29 6.296 11.101 -1.243 1.00 0.00 H new ATOM 0 HA TYR A 29 3.764 9.943 -0.342 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.406 12.341 0.086 1.00 0.00 H new ATOM 0 HB3 TYR A 29 4.417 12.614 -1.645 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.069 11.015 0.830 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.527 13.698 -2.450 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.336 11.503 0.894 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.120 14.188 -2.385 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.820 13.794 -1.405 1.00 0.00 H new ATOM 418 N PRO A 30 2.802 9.257 -2.568 1.00 0.00 N ATOM 419 CA PRO A 30 2.108 8.697 -1.422 1.00 0.00 C ATOM 420 C PRO A 30 2.649 7.325 -1.029 1.00 0.00 C ATOM 421 O PRO A 30 3.566 6.798 -1.664 1.00 0.00 O ATOM 422 CB PRO A 30 0.683 8.573 -1.954 1.00 0.00 C ATOM 423 CG PRO A 30 0.839 8.297 -3.420 1.00 0.00 C ATOM 424 CD PRO A 30 2.230 8.744 -3.820 1.00 0.00 C ATOM 0 HA PRO A 30 2.212 9.304 -0.523 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.144 7.767 -1.456 1.00 0.00 H new ATOM 0 HB3 PRO A 30 0.117 9.488 -1.783 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.703 7.236 -3.627 1.00 0.00 H new ATOM 0 HG3 PRO A 30 0.084 8.834 -3.994 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.817 7.917 -4.220 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.197 9.514 -4.591 1.00 0.00 H new ATOM 432 N CYS A 31 2.054 6.737 -0.006 1.00 0.00 N ATOM 433 CA CYS A 31 2.453 5.416 0.444 1.00 0.00 C ATOM 434 C CYS A 31 1.849 4.377 -0.490 1.00 0.00 C ATOM 435 O CYS A 31 0.941 4.694 -1.258 1.00 0.00 O ATOM 436 CB CYS A 31 1.975 5.174 1.877 1.00 0.00 C ATOM 437 SG CYS A 31 2.524 6.431 3.075 1.00 0.00 S ATOM 0 H CYS A 31 1.292 7.154 0.529 1.00 0.00 H new ATOM 0 HA CYS A 31 3.540 5.339 0.430 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.886 5.136 1.882 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.330 4.197 2.205 1.00 0.00 H new ATOM 442 N SER A 32 2.344 3.149 -0.452 1.00 0.00 N ATOM 443 CA SER A 32 1.814 2.117 -1.331 1.00 0.00 C ATOM 444 C SER A 32 1.930 0.719 -0.724 1.00 0.00 C ATOM 445 O SER A 32 2.999 0.314 -0.265 1.00 0.00 O ATOM 446 CB SER A 32 2.539 2.177 -2.677 1.00 0.00 C ATOM 447 OG SER A 32 3.928 2.418 -2.494 1.00 0.00 O ATOM 0 H SER A 32 3.097 2.846 0.165 1.00 0.00 H new ATOM 0 HA SER A 32 0.751 2.311 -1.472 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.396 1.239 -3.214 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.107 2.966 -3.293 1.00 0.00 H new ATOM 0 HG SER A 32 4.255 1.888 -1.738 1.00 0.00 H new ATOM 453 N CYS A 33 0.825 -0.018 -0.746 1.00 0.00 N ATOM 454 CA CYS A 33 0.787 -1.375 -0.235 1.00 0.00 C ATOM 455 C CYS A 33 1.597 -2.264 -1.148 1.00 0.00 C ATOM 456 O CYS A 33 1.319 -2.344 -2.349 1.00 0.00 O ATOM 457 CB CYS A 33 -0.650 -1.900 -0.157 1.00 0.00 C ATOM 458 SG CYS A 33 -1.833 -0.755 0.623 1.00 0.00 S ATOM 0 H CYS A 33 -0.066 0.311 -1.119 1.00 0.00 H new ATOM 0 HA CYS A 33 1.204 -1.380 0.772 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.995 -2.127 -1.166 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.651 -2.837 0.399 1.00 0.00 H new ATOM 463 N ARG A 34 2.597 -2.912 -0.578 1.00 0.00 N ATOM 464 CA ARG A 34 3.472 -3.795 -1.319 1.00 0.00 C ATOM 465 C ARG A 34 3.116 -5.245 -1.037 1.00 0.00 C ATOM 466 O ARG A 34 2.682 -5.580 0.069 1.00 0.00 O ATOM 467 CB ARG A 34 4.933 -3.519 -0.951 1.00 0.00 C ATOM 468 CG ARG A 34 5.383 -2.115 -1.315 1.00 0.00 C ATOM 469 CD ARG A 34 5.328 -1.891 -2.816 1.00 0.00 C ATOM 470 NE ARG A 34 5.282 -0.471 -3.162 1.00 0.00 N ATOM 471 CZ ARG A 34 5.352 -0.004 -4.409 1.00 0.00 C ATOM 472 NH1 ARG A 34 5.549 -0.837 -5.427 1.00 0.00 N ATOM 473 NH2 ARG A 34 5.226 1.298 -4.635 1.00 0.00 N ATOM 0 H ARG A 34 2.824 -2.839 0.414 1.00 0.00 H new ATOM 0 HA ARG A 34 3.341 -3.609 -2.385 1.00 0.00 H new ATOM 0 HB2 ARG A 34 5.067 -3.671 0.120 1.00 0.00 H new ATOM 0 HB3 ARG A 34 5.572 -4.242 -1.458 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.748 -1.385 -0.813 1.00 0.00 H new ATOM 0 HG3 ARG A 34 6.400 -1.952 -0.958 1.00 0.00 H new ATOM 0 HD2 ARG A 34 6.201 -2.348 -3.282 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.450 -2.391 -3.224 1.00 0.00 H new ATOM 0 HE ARG A 34 5.191 0.204 -2.403 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.647 -1.838 -5.255 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.602 -0.475 -6.379 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.076 1.939 -3.856 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.279 1.658 -5.588 1.00 0.00 H new ATOM 487 N PRO A 35 3.303 -6.124 -2.034 1.00 0.00 N ATOM 488 CA PRO A 35 3.014 -7.547 -1.890 1.00 0.00 C ATOM 489 C PRO A 35 3.907 -8.178 -0.836 1.00 0.00 C ATOM 490 O PRO A 35 5.055 -7.766 -0.666 1.00 0.00 O ATOM 491 CB PRO A 35 3.323 -8.150 -3.266 1.00 0.00 C ATOM 492 CG PRO A 35 3.530 -7.003 -4.198 1.00 0.00 C ATOM 493 CD PRO A 35 3.835 -5.792 -3.364 1.00 0.00 C ATOM 0 HA PRO A 35 1.985 -7.721 -1.575 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.212 -8.779 -3.222 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.502 -8.782 -3.605 1.00 0.00 H new ATOM 0 HG2 PRO A 35 4.350 -7.211 -4.886 1.00 0.00 H new ATOM 0 HG3 PRO A 35 2.640 -6.836 -4.804 1.00 0.00 H new ATOM 0 HD2 PRO A 35 4.906 -5.595 -3.326 1.00 0.00 H new ATOM 0 HD3 PRO A 35 3.361 -4.899 -3.771 1.00 0.00 H new