USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 185 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 2.12 K(o=2.1,f=-0.078) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= -0.337 USER MOD Single : A 19 GLN : amide:sc= 1.16 K(o=1.2,f=-0.33) USER MOD Single : A 21 TYR OH : rot 30:sc=0.000971 USER MOD Single : A 24 LYS NZ :NH3+ 162:sc= 1.24 (180deg=0.658) USER MOD Single : A 25 ASN : amide:sc= 0.314 K(o=0.31,f=-2.6!) USER MOD Single : A 26 CYS SG : rot -29:sc= 0.00741 USER MOD ----------------------------------------------------------------- ATOM 38 N MET A 5 27.561 21.956 31.428 1.00 0.00 N ATOM 39 CA MET A 5 28.675 22.486 30.633 1.00 0.00 C ATOM 40 C MET A 5 28.301 22.731 29.153 1.00 0.00 C ATOM 41 O MET A 5 27.477 21.995 28.606 1.00 0.00 O ATOM 42 CB MET A 5 29.854 21.513 30.728 1.00 0.00 C ATOM 43 CG MET A 5 30.438 21.467 32.141 1.00 0.00 C ATOM 44 SD MET A 5 32.002 20.568 32.236 1.00 0.00 S ATOM 45 CE MET A 5 32.414 20.885 33.967 1.00 0.00 C ATOM 0 HA MET A 5 28.944 23.459 31.044 1.00 0.00 H new ATOM 0 HB2 MET A 5 29.526 20.515 30.437 1.00 0.00 H new ATOM 0 HB3 MET A 5 30.630 21.812 30.023 1.00 0.00 H new ATOM 0 HG2 MET A 5 30.590 22.486 32.498 1.00 0.00 H new ATOM 0 HG3 MET A 5 29.716 20.999 32.810 1.00 0.00 H new ATOM 0 HE1 MET A 5 33.360 20.401 34.210 1.00 0.00 H new ATOM 0 HE2 MET A 5 32.503 21.959 34.129 1.00 0.00 H new ATOM 0 HE3 MET A 5 31.627 20.486 34.607 1.00 0.00 H new ATOM 55 N PRO A 6 28.926 23.713 28.463 1.00 0.00 N ATOM 56 CA PRO A 6 28.577 24.086 27.086 1.00 0.00 C ATOM 57 C PRO A 6 28.619 22.950 26.057 1.00 0.00 C ATOM 58 O PRO A 6 27.790 22.915 25.144 1.00 0.00 O ATOM 59 CB PRO A 6 29.572 25.180 26.690 1.00 0.00 C ATOM 60 CG PRO A 6 30.011 25.796 28.015 1.00 0.00 C ATOM 61 CD PRO A 6 29.921 24.634 29.000 1.00 0.00 C ATOM 0 HA PRO A 6 27.535 24.405 27.077 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.420 24.766 26.144 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.108 25.923 26.042 1.00 0.00 H new ATOM 0 HG2 PRO A 6 31.024 26.194 27.956 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.362 26.621 28.308 1.00 0.00 H new ATOM 0 HD2 PRO A 6 30.887 24.141 29.108 1.00 0.00 H new ATOM 0 HD3 PRO A 6 29.630 24.986 29.990 1.00 0.00 H new ATOM 69 N GLU A 7 29.563 22.019 26.192 1.00 0.00 N ATOM 70 CA GLU A 7 29.684 20.856 25.307 1.00 0.00 C ATOM 71 C GLU A 7 28.563 19.829 25.550 1.00 0.00 C ATOM 72 O GLU A 7 28.035 19.249 24.598 1.00 0.00 O ATOM 73 CB GLU A 7 31.081 20.243 25.506 1.00 0.00 C ATOM 74 CG GLU A 7 31.369 19.138 24.492 1.00 0.00 C ATOM 75 CD GLU A 7 32.747 18.494 24.670 1.00 0.00 C ATOM 76 OE1 GLU A 7 33.728 19.171 25.042 1.00 0.00 O ATOM 77 OE2 GLU A 7 32.863 17.273 24.386 1.00 0.00 O ATOM 0 H GLU A 7 30.272 22.049 26.924 1.00 0.00 H new ATOM 0 HA GLU A 7 29.571 21.173 24.270 1.00 0.00 H new ATOM 0 HB2 GLU A 7 31.836 21.024 25.416 1.00 0.00 H new ATOM 0 HB3 GLU A 7 31.159 19.839 26.515 1.00 0.00 H new ATOM 0 HG2 GLU A 7 30.602 18.368 24.577 1.00 0.00 H new ATOM 0 HG3 GLU A 7 31.296 19.550 23.486 1.00 0.00 H new ATOM 84 N TYR A 8 28.141 19.643 26.805 1.00 0.00 N ATOM 85 CA TYR A 8 27.013 18.770 27.149 1.00 0.00 C ATOM 86 C TYR A 8 25.683 19.363 26.658 1.00 0.00 C ATOM 87 O TYR A 8 24.845 18.614 26.148 1.00 0.00 O ATOM 88 CB TYR A 8 26.992 18.501 28.658 1.00 0.00 C ATOM 89 CG TYR A 8 25.913 17.529 29.118 1.00 0.00 C ATOM 90 CD1 TYR A 8 26.109 16.138 29.007 1.00 0.00 C ATOM 91 CD2 TYR A 8 24.711 18.014 29.670 1.00 0.00 C ATOM 92 CE1 TYR A 8 25.107 15.240 29.433 1.00 0.00 C ATOM 93 CE2 TYR A 8 23.721 17.124 30.123 1.00 0.00 C ATOM 94 CZ TYR A 8 23.908 15.733 29.991 1.00 0.00 C ATOM 95 OH TYR A 8 22.899 14.893 30.349 1.00 0.00 O ATOM 0 H TYR A 8 28.572 20.094 27.612 1.00 0.00 H new ATOM 0 HA TYR A 8 27.144 17.816 26.639 1.00 0.00 H new ATOM 0 HB2 TYR A 8 27.965 18.110 28.957 1.00 0.00 H new ATOM 0 HB3 TYR A 8 26.855 19.448 29.180 1.00 0.00 H new ATOM 0 HD1 TYR A 8 27.031 15.757 28.594 1.00 0.00 H new ATOM 0 HD2 TYR A 8 24.548 19.079 29.746 1.00 0.00 H new ATOM 0 HE1 TYR A 8 25.258 14.175 29.332 1.00 0.00 H new ATOM 0 HE2 TYR A 8 22.817 17.506 30.572 1.00 0.00 H new ATOM 0 HH TYR A 8 22.154 15.414 30.716 1.00 0.00 H new ATOM 105 N CYS A 9 25.518 20.694 26.724 1.00 0.00 N ATOM 106 CA CYS A 9 24.346 21.389 26.193 1.00 0.00 C ATOM 107 C CYS A 9 24.211 21.192 24.671 1.00 0.00 C ATOM 108 O CYS A 9 23.180 20.724 24.183 1.00 0.00 O ATOM 109 CB CYS A 9 24.436 22.888 26.528 1.00 0.00 C ATOM 110 SG CYS A 9 24.432 23.344 28.281 1.00 0.00 S ATOM 0 H CYS A 9 26.202 21.318 27.152 1.00 0.00 H new ATOM 0 HA CYS A 9 23.459 20.963 26.661 1.00 0.00 H new ATOM 0 HB2 CYS A 9 25.348 23.281 26.078 1.00 0.00 H new ATOM 0 HB3 CYS A 9 23.599 23.393 26.045 1.00 0.00 H new ATOM 115 N ALA A 10 25.264 21.520 23.913 1.00 0.00 N ATOM 116 CA ALA A 10 25.236 21.472 22.450 1.00 0.00 C ATOM 117 C ALA A 10 25.270 20.039 21.878 1.00 0.00 C ATOM 118 O ALA A 10 24.789 19.806 20.763 1.00 0.00 O ATOM 119 CB ALA A 10 26.380 22.356 21.939 1.00 0.00 C ATOM 0 H ALA A 10 26.158 21.826 24.298 1.00 0.00 H new ATOM 0 HA ALA A 10 24.282 21.859 22.092 1.00 0.00 H new ATOM 0 HB1 ALA A 10 26.390 22.344 20.849 1.00 0.00 H new ATOM 0 HB2 ALA A 10 26.235 23.378 22.290 1.00 0.00 H new ATOM 0 HB3 ALA A 10 27.330 21.975 22.315 1.00 0.00 H new ATOM 125 N GLY A 11 25.754 19.067 22.660 1.00 0.00 N ATOM 126 CA GLY A 11 25.712 17.636 22.340 1.00 0.00 C ATOM 127 C GLY A 11 24.335 16.965 22.463 1.00 0.00 C ATOM 128 O GLY A 11 24.244 15.754 22.266 1.00 0.00 O ATOM 0 H GLY A 11 26.198 19.260 23.558 1.00 0.00 H new ATOM 0 HA2 GLY A 11 26.072 17.500 21.320 1.00 0.00 H new ATOM 0 HA3 GLY A 11 26.409 17.115 22.996 1.00 0.00 H new ATOM 132 N GLN A 12 23.270 17.709 22.795 1.00 0.00 N ATOM 133 CA GLN A 12 21.894 17.184 22.795 1.00 0.00 C ATOM 134 C GLN A 12 20.830 18.196 22.326 1.00 0.00 C ATOM 135 O GLN A 12 19.925 17.808 21.585 1.00 0.00 O ATOM 136 CB GLN A 12 21.566 16.591 24.178 1.00 0.00 C ATOM 137 CG GLN A 12 21.338 17.625 25.294 1.00 0.00 C ATOM 138 CD GLN A 12 21.479 16.993 26.672 1.00 0.00 C ATOM 139 OE1 GLN A 12 20.554 16.429 27.241 1.00 0.00 O ATOM 140 NE2 GLN A 12 22.658 17.058 27.247 1.00 0.00 N ATOM 0 H GLN A 12 23.336 18.689 23.071 1.00 0.00 H new ATOM 0 HA GLN A 12 21.855 16.392 22.047 1.00 0.00 H new ATOM 0 HB2 GLN A 12 20.673 15.973 24.089 1.00 0.00 H new ATOM 0 HB3 GLN A 12 22.381 15.932 24.476 1.00 0.00 H new ATOM 0 HG2 GLN A 12 22.055 18.439 25.190 1.00 0.00 H new ATOM 0 HG3 GLN A 12 20.344 18.061 25.191 1.00 0.00 H new ATOM 0 HE21 GLN A 12 23.431 17.528 26.775 1.00 0.00 H new ATOM 0 HE22 GLN A 12 22.801 16.639 28.166 1.00 0.00 H new ATOM 149 N CYS A 13 20.944 19.476 22.702 1.00 0.00 N ATOM 150 CA CYS A 13 20.021 20.540 22.293 1.00 0.00 C ATOM 151 C CYS A 13 20.543 21.283 21.058 1.00 0.00 C ATOM 152 O CYS A 13 21.744 21.523 20.926 1.00 0.00 O ATOM 153 CB CYS A 13 19.766 21.488 23.471 1.00 0.00 C ATOM 154 SG CYS A 13 18.925 20.654 24.840 1.00 0.00 S ATOM 0 H CYS A 13 21.694 19.806 23.310 1.00 0.00 H new ATOM 0 HA CYS A 13 19.069 20.093 22.007 1.00 0.00 H new ATOM 0 HB2 CYS A 13 20.715 21.895 23.822 1.00 0.00 H new ATOM 0 HB3 CYS A 13 19.163 22.331 23.134 1.00 0.00 H new ATOM 159 N ARG A 14 19.640 21.648 20.146 1.00 0.00 N ATOM 160 CA ARG A 14 19.964 22.059 18.772 1.00 0.00 C ATOM 161 C ARG A 14 19.867 23.574 18.569 1.00 0.00 C ATOM 162 O ARG A 14 19.180 24.264 19.324 1.00 0.00 O ATOM 163 CB ARG A 14 19.048 21.277 17.810 1.00 0.00 C ATOM 164 CG ARG A 14 19.192 19.751 17.975 1.00 0.00 C ATOM 165 CD ARG A 14 18.324 18.960 16.989 1.00 0.00 C ATOM 166 NE ARG A 14 16.879 19.074 17.261 1.00 0.00 N ATOM 167 CZ ARG A 14 16.143 18.312 18.048 1.00 0.00 C ATOM 168 NH1 ARG A 14 16.616 17.363 18.804 1.00 0.00 N ATOM 169 NH2 ARG A 14 14.859 18.495 18.068 1.00 0.00 N ATOM 0 H ARG A 14 18.639 21.668 20.343 1.00 0.00 H new ATOM 0 HA ARG A 14 21.006 21.819 18.561 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.011 21.563 17.986 1.00 0.00 H new ATOM 0 HB3 ARG A 14 19.284 21.553 16.782 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.237 19.473 17.836 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.921 19.474 18.994 1.00 0.00 H new ATOM 0 HD2 ARG A 14 18.525 19.311 15.977 1.00 0.00 H new ATOM 0 HD3 ARG A 14 18.611 17.909 17.025 1.00 0.00 H new ATOM 0 HE ARG A 14 16.390 19.832 16.784 1.00 0.00 H new ATOM 0 HH11 ARG A 14 17.617 17.169 18.813 1.00 0.00 H new ATOM 0 HH12 ARG A 14 15.985 16.814 19.388 1.00 0.00 H new ATOM 0 HH21 ARG A 14 14.437 19.216 17.483 1.00 0.00 H new ATOM 0 HH22 ARG A 14 14.271 17.917 18.669 1.00 0.00 H new ATOM 183 N GLY A 15 20.530 24.083 17.532 1.00 0.00 N ATOM 184 CA GLY A 15 20.500 25.493 17.106 1.00 0.00 C ATOM 185 C GLY A 15 21.553 26.370 17.799 1.00 0.00 C ATOM 186 O GLY A 15 22.719 25.976 17.908 1.00 0.00 O ATOM 0 H GLY A 15 21.128 23.508 16.939 1.00 0.00 H new ATOM 0 HA2 GLY A 15 20.653 25.541 16.028 1.00 0.00 H new ATOM 0 HA3 GLY A 15 19.510 25.903 17.306 1.00 0.00 H new ATOM 190 N LYS A 16 21.151 27.565 18.257 1.00 0.00 N ATOM 191 CA LYS A 16 21.978 28.500 19.042 1.00 0.00 C ATOM 192 C LYS A 16 21.253 29.047 20.273 1.00 0.00 C ATOM 193 O LYS A 16 21.833 29.044 21.355 1.00 0.00 O ATOM 194 CB LYS A 16 22.466 29.645 18.136 1.00 0.00 C ATOM 195 CG LYS A 16 23.588 30.460 18.806 1.00 0.00 C ATOM 196 CD LYS A 16 24.210 31.478 17.838 1.00 0.00 C ATOM 197 CE LYS A 16 25.258 32.401 18.486 1.00 0.00 C ATOM 198 NZ LYS A 16 26.404 31.672 19.090 1.00 0.00 N ATOM 0 H LYS A 16 20.210 27.921 18.087 1.00 0.00 H new ATOM 0 HA LYS A 16 22.835 27.942 19.419 1.00 0.00 H new ATOM 0 HB2 LYS A 16 22.827 29.235 17.193 1.00 0.00 H new ATOM 0 HB3 LYS A 16 21.630 30.303 17.898 1.00 0.00 H new ATOM 0 HG2 LYS A 16 23.188 30.982 19.675 1.00 0.00 H new ATOM 0 HG3 LYS A 16 24.362 29.783 19.169 1.00 0.00 H new ATOM 0 HD2 LYS A 16 24.676 30.940 17.012 1.00 0.00 H new ATOM 0 HD3 LYS A 16 23.416 32.091 17.412 1.00 0.00 H new ATOM 0 HE2 LYS A 16 25.635 33.093 17.733 1.00 0.00 H new ATOM 0 HE3 LYS A 16 24.774 33.001 19.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 27.069 32.355 19.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 26.056 31.031 19.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 26.890 31.120 18.355 1.00 0.00 H new ATOM 212 N VAL A 17 19.993 29.475 20.147 1.00 0.00 N ATOM 213 CA VAL A 17 19.205 30.046 21.261 1.00 0.00 C ATOM 214 C VAL A 17 19.002 29.039 22.399 1.00 0.00 C ATOM 215 O VAL A 17 19.114 29.418 23.567 1.00 0.00 O ATOM 216 CB VAL A 17 17.842 30.578 20.766 1.00 0.00 C ATOM 217 CG1 VAL A 17 16.979 31.114 21.915 1.00 0.00 C ATOM 218 CG2 VAL A 17 18.024 31.728 19.771 1.00 0.00 C ATOM 0 H VAL A 17 19.481 29.438 19.266 1.00 0.00 H new ATOM 0 HA VAL A 17 19.782 30.882 21.657 1.00 0.00 H new ATOM 0 HB VAL A 17 17.349 29.728 20.294 1.00 0.00 H new ATOM 0 HG11 VAL A 17 16.031 31.477 21.519 1.00 0.00 H new ATOM 0 HG12 VAL A 17 16.791 30.315 22.632 1.00 0.00 H new ATOM 0 HG13 VAL A 17 17.502 31.931 22.412 1.00 0.00 H new ATOM 0 HG21 VAL A 17 17.047 32.081 19.441 1.00 0.00 H new ATOM 0 HG22 VAL A 17 18.561 32.545 20.253 1.00 0.00 H new ATOM 0 HG23 VAL A 17 18.593 31.378 18.910 1.00 0.00 H new ATOM 228 N SER A 18 18.751 27.762 22.083 1.00 0.00 N ATOM 229 CA SER A 18 18.520 26.708 23.079 1.00 0.00 C ATOM 230 C SER A 18 19.821 26.237 23.741 1.00 0.00 C ATOM 231 O SER A 18 19.874 26.083 24.962 1.00 0.00 O ATOM 232 CB SER A 18 17.771 25.547 22.427 1.00 0.00 C ATOM 233 OG SER A 18 17.253 24.716 23.435 1.00 0.00 O ATOM 0 H SER A 18 18.702 27.429 21.120 1.00 0.00 H new ATOM 0 HA SER A 18 17.908 27.123 23.879 1.00 0.00 H new ATOM 0 HB2 SER A 18 16.965 25.924 21.798 1.00 0.00 H new ATOM 0 HB3 SER A 18 18.442 24.982 21.780 1.00 0.00 H new ATOM 0 HG SER A 18 16.769 23.968 23.026 1.00 0.00 H new ATOM 239 N GLN A 19 20.914 26.126 22.975 1.00 0.00 N ATOM 240 CA GLN A 19 22.260 25.929 23.517 1.00 0.00 C ATOM 241 C GLN A 19 22.633 27.052 24.503 1.00 0.00 C ATOM 242 O GLN A 19 22.948 26.777 25.660 1.00 0.00 O ATOM 243 CB GLN A 19 23.258 25.832 22.360 1.00 0.00 C ATOM 244 CG GLN A 19 22.884 24.621 21.496 1.00 0.00 C ATOM 245 CD GLN A 19 23.899 24.289 20.437 1.00 0.00 C ATOM 246 OE1 GLN A 19 24.864 24.979 20.163 1.00 0.00 O ATOM 247 NE2 GLN A 19 23.702 23.166 19.807 1.00 0.00 N ATOM 0 H GLN A 19 20.887 26.171 21.956 1.00 0.00 H new ATOM 0 HA GLN A 19 22.289 24.998 24.082 1.00 0.00 H new ATOM 0 HB2 GLN A 19 23.237 26.744 21.764 1.00 0.00 H new ATOM 0 HB3 GLN A 19 24.273 25.725 22.743 1.00 0.00 H new ATOM 0 HG2 GLN A 19 22.751 23.753 22.142 1.00 0.00 H new ATOM 0 HG3 GLN A 19 21.924 24.812 21.017 1.00 0.00 H new ATOM 0 HE21 GLN A 19 22.894 22.588 20.036 1.00 0.00 H new ATOM 0 HE22 GLN A 19 24.356 22.865 19.084 1.00 0.00 H new ATOM 256 N ASP A 20 22.461 28.316 24.092 1.00 0.00 N ATOM 257 CA ASP A 20 22.623 29.522 24.918 1.00 0.00 C ATOM 258 C ASP A 20 21.694 29.545 26.149 1.00 0.00 C ATOM 259 O ASP A 20 22.051 30.107 27.186 1.00 0.00 O ATOM 260 CB ASP A 20 22.382 30.746 24.019 1.00 0.00 C ATOM 261 CG ASP A 20 22.473 32.082 24.758 1.00 0.00 C ATOM 262 OD1 ASP A 20 23.591 32.461 25.177 1.00 0.00 O ATOM 263 OD2 ASP A 20 21.433 32.776 24.866 1.00 0.00 O ATOM 0 H ASP A 20 22.193 28.536 23.133 1.00 0.00 H new ATOM 0 HA ASP A 20 23.635 29.533 25.323 1.00 0.00 H new ATOM 0 HB2 ASP A 20 23.111 30.739 23.209 1.00 0.00 H new ATOM 0 HB3 ASP A 20 21.396 30.661 23.562 1.00 0.00 H new ATOM 268 N TYR A 21 20.519 28.914 26.076 1.00 0.00 N ATOM 269 CA TYR A 21 19.616 28.765 27.219 1.00 0.00 C ATOM 270 C TYR A 21 20.218 27.826 28.272 1.00 0.00 C ATOM 271 O TYR A 21 20.264 28.171 29.452 1.00 0.00 O ATOM 272 CB TYR A 21 18.224 28.318 26.748 1.00 0.00 C ATOM 273 CG TYR A 21 17.140 28.591 27.770 1.00 0.00 C ATOM 274 CD1 TYR A 21 16.502 29.842 27.780 1.00 0.00 C ATOM 275 CD2 TYR A 21 16.795 27.623 28.730 1.00 0.00 C ATOM 276 CE1 TYR A 21 15.555 30.140 28.774 1.00 0.00 C ATOM 277 CE2 TYR A 21 15.829 27.911 29.713 1.00 0.00 C ATOM 278 CZ TYR A 21 15.216 29.180 29.751 1.00 0.00 C ATOM 279 OH TYR A 21 14.325 29.491 30.732 1.00 0.00 O ATOM 0 H TYR A 21 20.166 28.490 25.218 1.00 0.00 H new ATOM 0 HA TYR A 21 19.492 29.734 27.703 1.00 0.00 H new ATOM 0 HB2 TYR A 21 17.978 28.832 25.819 1.00 0.00 H new ATOM 0 HB3 TYR A 21 18.246 27.251 26.526 1.00 0.00 H new ATOM 0 HD1 TYR A 21 16.739 30.575 27.023 1.00 0.00 H new ATOM 0 HD2 TYR A 21 17.273 26.655 28.713 1.00 0.00 H new ATOM 0 HE1 TYR A 21 15.083 31.111 28.790 1.00 0.00 H new ATOM 0 HE2 TYR A 21 15.557 27.159 30.439 1.00 0.00 H new ATOM 0 HH TYR A 21 13.685 30.152 30.395 1.00 0.00 H new ATOM 289 N CYS A 22 20.804 26.705 27.848 1.00 0.00 N ATOM 290 CA CYS A 22 21.480 25.765 28.737 1.00 0.00 C ATOM 291 C CYS A 22 22.764 26.347 29.364 1.00 0.00 C ATOM 292 O CYS A 22 23.084 26.015 30.506 1.00 0.00 O ATOM 293 CB CYS A 22 21.682 24.471 27.944 1.00 0.00 C ATOM 294 SG CYS A 22 22.486 23.088 28.796 1.00 0.00 S ATOM 0 H CYS A 22 20.822 26.423 26.868 1.00 0.00 H new ATOM 0 HA CYS A 22 20.870 25.551 29.614 1.00 0.00 H new ATOM 0 HB2 CYS A 22 20.706 24.132 27.598 1.00 0.00 H new ATOM 0 HB3 CYS A 22 22.270 24.708 27.057 1.00 0.00 H new ATOM 299 N LEU A 23 23.432 27.314 28.712 1.00 0.00 N ATOM 300 CA LEU A 23 24.556 28.060 29.314 1.00 0.00 C ATOM 301 C LEU A 23 24.157 28.883 30.552 1.00 0.00 C ATOM 302 O LEU A 23 24.998 29.135 31.423 1.00 0.00 O ATOM 303 CB LEU A 23 25.220 29.001 28.292 1.00 0.00 C ATOM 304 CG LEU A 23 25.689 28.363 26.976 1.00 0.00 C ATOM 305 CD1 LEU A 23 26.519 29.373 26.187 1.00 0.00 C ATOM 306 CD2 LEU A 23 26.517 27.098 27.178 1.00 0.00 C ATOM 0 H LEU A 23 23.212 27.601 27.758 1.00 0.00 H new ATOM 0 HA LEU A 23 25.261 27.293 29.634 1.00 0.00 H new ATOM 0 HB2 LEU A 23 24.515 29.797 28.053 1.00 0.00 H new ATOM 0 HB3 LEU A 23 26.080 29.470 28.769 1.00 0.00 H new ATOM 0 HG LEU A 23 24.789 28.078 26.431 1.00 0.00 H new ATOM 0 HD11 LEU A 23 26.852 28.920 25.253 1.00 0.00 H new ATOM 0 HD12 LEU A 23 25.912 30.251 25.968 1.00 0.00 H new ATOM 0 HD13 LEU A 23 27.387 29.670 26.776 1.00 0.00 H new ATOM 0 HD21 LEU A 23 26.815 26.700 26.208 1.00 0.00 H new ATOM 0 HD22 LEU A 23 27.406 27.335 27.762 1.00 0.00 H new ATOM 0 HD23 LEU A 23 25.922 26.354 27.708 1.00 0.00 H new ATOM 318 N LYS A 24 22.889 29.303 30.654 1.00 0.00 N ATOM 319 CA LYS A 24 22.347 30.082 31.780 1.00 0.00 C ATOM 320 C LYS A 24 21.515 29.249 32.757 1.00 0.00 C ATOM 321 O LYS A 24 21.579 29.466 33.967 1.00 0.00 O ATOM 322 CB LYS A 24 21.511 31.243 31.215 1.00 0.00 C ATOM 323 CG LYS A 24 22.351 32.277 30.440 1.00 0.00 C ATOM 324 CD LYS A 24 21.484 33.443 29.935 1.00 0.00 C ATOM 325 CE LYS A 24 21.204 33.437 28.424 1.00 0.00 C ATOM 326 NZ LYS A 24 20.461 32.233 27.992 1.00 0.00 N ATOM 0 H LYS A 24 22.191 29.106 29.937 1.00 0.00 H new ATOM 0 HA LYS A 24 23.191 30.456 32.359 1.00 0.00 H new ATOM 0 HB2 LYS A 24 20.743 30.841 30.555 1.00 0.00 H new ATOM 0 HB3 LYS A 24 20.996 31.744 32.035 1.00 0.00 H new ATOM 0 HG2 LYS A 24 23.141 32.662 31.085 1.00 0.00 H new ATOM 0 HG3 LYS A 24 22.838 31.791 29.594 1.00 0.00 H new ATOM 0 HD2 LYS A 24 20.532 33.425 30.466 1.00 0.00 H new ATOM 0 HD3 LYS A 24 21.976 34.381 30.194 1.00 0.00 H new ATOM 0 HE2 LYS A 24 20.633 34.327 28.160 1.00 0.00 H new ATOM 0 HE3 LYS A 24 22.148 33.492 27.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 20.034 32.404 27.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 21.114 31.426 27.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 19.712 32.021 28.682 1.00 0.00 H new ATOM 340 N ASN A 25 20.729 28.303 32.246 1.00 0.00 N ATOM 341 CA ASN A 25 19.605 27.692 32.960 1.00 0.00 C ATOM 342 C ASN A 25 19.754 26.169 33.178 1.00 0.00 C ATOM 343 O ASN A 25 18.996 25.596 33.955 1.00 0.00 O ATOM 344 CB ASN A 25 18.346 28.053 32.146 1.00 0.00 C ATOM 345 CG ASN A 25 17.067 27.962 32.952 1.00 0.00 C ATOM 346 OD1 ASN A 25 16.376 26.956 32.965 1.00 0.00 O ATOM 347 ND2 ASN A 25 16.705 28.999 33.664 1.00 0.00 N ATOM 0 H ASN A 25 20.857 27.931 31.305 1.00 0.00 H new ATOM 0 HA ASN A 25 19.550 28.081 33.977 1.00 0.00 H new ATOM 0 HB2 ASN A 25 18.451 29.066 31.757 1.00 0.00 H new ATOM 0 HB3 ASN A 25 18.274 27.387 31.286 1.00 0.00 H new ATOM 0 HD21 ASN A 25 15.852 28.961 34.223 1.00 0.00 H new ATOM 0 HD22 ASN A 25 17.275 29.845 33.660 1.00 0.00 H new ATOM 354 N CYS A 26 20.690 25.505 32.486 1.00 0.00 N ATOM 355 CA CYS A 26 20.896 24.044 32.422 1.00 0.00 C ATOM 356 C CYS A 26 19.688 23.180 31.953 1.00 0.00 C ATOM 357 O CYS A 26 19.865 22.015 31.573 1.00 0.00 O ATOM 358 CB CYS A 26 21.565 23.557 33.719 1.00 0.00 C ATOM 359 SG CYS A 26 22.357 21.925 33.615 1.00 0.00 S ATOM 0 H CYS A 26 21.372 26.005 31.916 1.00 0.00 H new ATOM 0 HA CYS A 26 21.579 23.876 31.589 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.315 24.289 34.019 1.00 0.00 H new ATOM 0 HB3 CYS A 26 20.814 23.529 34.508 1.00 0.00 H new ATOM 0 HG CYS A 26 21.740 21.199 32.731 1.00 0.00 H new ATOM 364 N ARG A 27 18.479 23.754 31.865 1.00 0.00 N ATOM 365 CA ARG A 27 17.429 23.317 30.934 1.00 0.00 C ATOM 366 C ARG A 27 17.776 23.781 29.520 1.00 0.00 C ATOM 367 O ARG A 27 18.568 24.699 29.341 1.00 0.00 O ATOM 368 CB ARG A 27 16.043 23.894 31.292 1.00 0.00 C ATOM 369 CG ARG A 27 15.636 23.794 32.770 1.00 0.00 C ATOM 370 CD ARG A 27 14.177 24.230 33.006 1.00 0.00 C ATOM 371 NE ARG A 27 13.828 25.499 32.323 1.00 0.00 N ATOM 372 CZ ARG A 27 12.691 25.734 31.686 1.00 0.00 C ATOM 373 NH1 ARG A 27 11.641 24.990 31.865 1.00 0.00 N ATOM 374 NH2 ARG A 27 12.560 26.708 30.834 1.00 0.00 N ATOM 0 H ARG A 27 18.200 24.545 32.446 1.00 0.00 H new ATOM 0 HA ARG A 27 17.381 22.230 31.001 1.00 0.00 H new ATOM 0 HB2 ARG A 27 16.021 24.944 30.999 1.00 0.00 H new ATOM 0 HB3 ARG A 27 15.291 23.380 30.693 1.00 0.00 H new ATOM 0 HG2 ARG A 27 15.766 22.767 33.111 1.00 0.00 H new ATOM 0 HG3 ARG A 27 16.300 24.416 33.370 1.00 0.00 H new ATOM 0 HD2 ARG A 27 13.509 23.442 32.658 1.00 0.00 H new ATOM 0 HD3 ARG A 27 14.007 24.343 34.077 1.00 0.00 H new ATOM 0 HE ARG A 27 14.518 26.250 32.346 1.00 0.00 H new ATOM 0 HH11 ARG A 27 11.679 24.201 32.510 1.00 0.00 H new ATOM 0 HH12 ARG A 27 10.779 25.195 31.360 1.00 0.00 H new ATOM 0 HH21 ARG A 27 13.350 27.323 30.637 1.00 0.00 H new ATOM 0 HH22 ARG A 27 11.668 26.857 30.363 1.00 0.00 H new ATOM 388 N CYS A 28 17.071 23.248 28.542 1.00 0.00 N ATOM 389 CA CYS A 28 16.928 23.842 27.208 1.00 0.00 C ATOM 390 C CYS A 28 15.585 24.604 27.111 1.00 0.00 C ATOM 391 O CYS A 28 14.739 24.475 27.996 1.00 0.00 O ATOM 392 CB CYS A 28 17.150 22.725 26.188 1.00 0.00 C ATOM 393 SG CYS A 28 18.830 22.061 26.295 1.00 0.00 S ATOM 0 H CYS A 28 16.565 22.368 28.646 1.00 0.00 H new ATOM 0 HA CYS A 28 17.673 24.608 26.994 1.00 0.00 H new ATOM 0 HB2 CYS A 28 16.429 21.925 26.359 1.00 0.00 H new ATOM 0 HB3 CYS A 28 16.971 23.107 25.183 1.00 0.00 H new ATOM 398 N ILE A 29 15.414 25.471 26.111 1.00 0.00 N ATOM 399 CA ILE A 29 14.361 26.509 26.093 1.00 0.00 C ATOM 400 C ILE A 29 12.932 25.935 25.911 1.00 0.00 C ATOM 401 O ILE A 29 12.597 25.418 24.840 1.00 0.00 O ATOM 402 CB ILE A 29 14.750 27.623 25.083 1.00 0.00 C ATOM 403 CG1 ILE A 29 13.934 28.911 25.336 1.00 0.00 C ATOM 404 CG2 ILE A 29 14.696 27.191 23.613 1.00 0.00 C ATOM 405 CD1 ILE A 29 14.409 30.113 24.513 1.00 0.00 C ATOM 0 H ILE A 29 16.004 25.479 25.279 1.00 0.00 H new ATOM 0 HA ILE A 29 14.307 26.972 27.078 1.00 0.00 H new ATOM 0 HB ILE A 29 15.802 27.837 25.270 1.00 0.00 H new ATOM 0 HG12 ILE A 29 12.886 28.717 25.108 1.00 0.00 H new ATOM 0 HG13 ILE A 29 13.988 29.163 26.395 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.982 28.029 22.977 1.00 0.00 H new ATOM 0 HG22 ILE A 29 15.384 26.361 23.452 1.00 0.00 H new ATOM 0 HG23 ILE A 29 13.683 26.875 23.364 1.00 0.00 H new ATOM 0 HD11 ILE A 29 13.789 30.980 24.744 1.00 0.00 H new ATOM 0 HD12 ILE A 29 15.448 30.334 24.758 1.00 0.00 H new ATOM 0 HD13 ILE A 29 14.328 29.882 23.451 1.00 0.00 H new