USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=6 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 Set 1.1: A 16 LYS NZ :NH3+ -122:sc= 0.614 (180deg=-1.13) USER MOD Set 1.2: A 19 GLN : amide:sc= 0.666 K(o=1.3,f=-0.32) USER MOD Set 2.1: A 8 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 12 GLN : amide:sc= 0 X(o=0,f=0.29) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot -140:sc= 1.22 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 171:sc= 1.68 (180deg=1.61) USER MOD Single : A 25 ASN : amide:sc= 0.457 K(o=0.46,f=-2.2!) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 38 N MET A 5 27.770 22.527 30.510 1.00 0.00 N ATOM 39 CA MET A 5 28.787 23.079 29.607 1.00 0.00 C ATOM 40 C MET A 5 28.373 22.965 28.125 1.00 0.00 C ATOM 41 O MET A 5 27.540 22.113 27.797 1.00 0.00 O ATOM 42 CB MET A 5 30.125 22.370 29.873 1.00 0.00 C ATOM 43 CG MET A 5 30.643 22.548 31.307 1.00 0.00 C ATOM 44 SD MET A 5 30.839 24.264 31.872 1.00 0.00 S ATOM 45 CE MET A 5 31.671 23.952 33.468 1.00 0.00 C ATOM 0 HA MET A 5 28.893 24.145 29.809 1.00 0.00 H new ATOM 0 HB2 MET A 5 30.009 21.306 29.667 1.00 0.00 H new ATOM 0 HB3 MET A 5 30.872 22.750 29.176 1.00 0.00 H new ATOM 0 HG2 MET A 5 29.959 22.038 31.986 1.00 0.00 H new ATOM 0 HG3 MET A 5 31.607 22.046 31.389 1.00 0.00 H new ATOM 0 HE1 MET A 5 31.873 24.901 33.964 1.00 0.00 H new ATOM 0 HE2 MET A 5 31.027 23.342 34.101 1.00 0.00 H new ATOM 0 HE3 MET A 5 32.610 23.427 33.292 1.00 0.00 H new ATOM 55 N PRO A 6 28.949 23.766 27.201 1.00 0.00 N ATOM 56 CA PRO A 6 28.484 23.809 25.809 1.00 0.00 C ATOM 57 C PRO A 6 28.533 22.460 25.080 1.00 0.00 C ATOM 58 O PRO A 6 27.614 22.144 24.323 1.00 0.00 O ATOM 59 CB PRO A 6 29.346 24.863 25.105 1.00 0.00 C ATOM 60 CG PRO A 6 29.999 25.687 26.213 1.00 0.00 C ATOM 61 CD PRO A 6 29.982 24.770 27.434 1.00 0.00 C ATOM 0 HA PRO A 6 27.425 24.066 25.793 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.100 24.392 24.474 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.738 25.494 24.457 1.00 0.00 H new ATOM 0 HG2 PRO A 6 31.016 25.974 25.947 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.447 26.608 26.401 1.00 0.00 H new ATOM 0 HD2 PRO A 6 30.954 24.297 27.575 1.00 0.00 H new ATOM 0 HD3 PRO A 6 29.770 25.338 28.340 1.00 0.00 H new ATOM 69 N GLU A 7 29.538 21.620 25.348 1.00 0.00 N ATOM 70 CA GLU A 7 29.687 20.296 24.747 1.00 0.00 C ATOM 71 C GLU A 7 28.512 19.344 25.059 1.00 0.00 C ATOM 72 O GLU A 7 28.107 18.557 24.195 1.00 0.00 O ATOM 73 CB GLU A 7 31.030 19.652 25.164 1.00 0.00 C ATOM 74 CG GLU A 7 31.906 20.328 26.238 1.00 0.00 C ATOM 75 CD GLU A 7 32.656 21.553 25.711 1.00 0.00 C ATOM 76 OE1 GLU A 7 33.739 21.404 25.087 1.00 0.00 O ATOM 77 OE2 GLU A 7 32.190 22.685 25.951 1.00 0.00 O ATOM 0 H GLU A 7 30.285 21.849 26.003 1.00 0.00 H new ATOM 0 HA GLU A 7 29.680 20.451 23.668 1.00 0.00 H new ATOM 0 HB2 GLU A 7 30.812 18.642 25.512 1.00 0.00 H new ATOM 0 HB3 GLU A 7 31.637 19.555 24.264 1.00 0.00 H new ATOM 0 HG2 GLU A 7 31.277 20.626 27.077 1.00 0.00 H new ATOM 0 HG3 GLU A 7 32.626 19.604 26.621 1.00 0.00 H new ATOM 84 N TYR A 8 27.936 19.459 26.259 1.00 0.00 N ATOM 85 CA TYR A 8 26.702 18.786 26.668 1.00 0.00 C ATOM 86 C TYR A 8 25.475 19.474 26.048 1.00 0.00 C ATOM 87 O TYR A 8 24.637 18.823 25.423 1.00 0.00 O ATOM 88 CB TYR A 8 26.646 18.768 28.211 1.00 0.00 C ATOM 89 CG TYR A 8 25.297 18.414 28.813 1.00 0.00 C ATOM 90 CD1 TYR A 8 24.949 17.067 29.027 1.00 0.00 C ATOM 91 CD2 TYR A 8 24.392 19.435 29.163 1.00 0.00 C ATOM 92 CE1 TYR A 8 23.692 16.745 29.573 1.00 0.00 C ATOM 93 CE2 TYR A 8 23.128 19.113 29.695 1.00 0.00 C ATOM 94 CZ TYR A 8 22.771 17.763 29.897 1.00 0.00 C ATOM 95 OH TYR A 8 21.534 17.439 30.367 1.00 0.00 O ATOM 0 H TYR A 8 28.330 20.043 26.997 1.00 0.00 H new ATOM 0 HA TYR A 8 26.692 17.758 26.305 1.00 0.00 H new ATOM 0 HB2 TYR A 8 27.385 18.055 28.576 1.00 0.00 H new ATOM 0 HB3 TYR A 8 26.942 19.750 28.579 1.00 0.00 H new ATOM 0 HD1 TYR A 8 25.645 16.282 28.773 1.00 0.00 H new ATOM 0 HD2 TYR A 8 24.668 20.470 29.023 1.00 0.00 H new ATOM 0 HE1 TYR A 8 23.431 15.711 29.745 1.00 0.00 H new ATOM 0 HE2 TYR A 8 22.432 19.899 29.948 1.00 0.00 H new ATOM 0 HH TYR A 8 21.025 18.258 30.541 1.00 0.00 H new ATOM 105 N CYS A 9 25.384 20.802 26.153 1.00 0.00 N ATOM 106 CA CYS A 9 24.201 21.554 25.735 1.00 0.00 C ATOM 107 C CYS A 9 23.922 21.464 24.226 1.00 0.00 C ATOM 108 O CYS A 9 22.772 21.289 23.820 1.00 0.00 O ATOM 109 CB CYS A 9 24.359 23.005 26.194 1.00 0.00 C ATOM 110 SG CYS A 9 24.380 23.222 27.993 1.00 0.00 S ATOM 0 H CYS A 9 26.130 21.386 26.531 1.00 0.00 H new ATOM 0 HA CYS A 9 23.328 21.105 26.208 1.00 0.00 H new ATOM 0 HB2 CYS A 9 25.285 23.405 25.781 1.00 0.00 H new ATOM 0 HB3 CYS A 9 23.543 23.596 25.778 1.00 0.00 H new ATOM 115 N ALA A 10 24.958 21.499 23.385 1.00 0.00 N ATOM 116 CA ALA A 10 24.846 21.303 21.941 1.00 0.00 C ATOM 117 C ALA A 10 24.707 19.826 21.505 1.00 0.00 C ATOM 118 O ALA A 10 24.496 19.556 20.317 1.00 0.00 O ATOM 119 CB ALA A 10 26.023 22.032 21.284 1.00 0.00 C ATOM 0 H ALA A 10 25.915 21.668 23.696 1.00 0.00 H new ATOM 0 HA ALA A 10 23.906 21.733 21.596 1.00 0.00 H new ATOM 0 HB1 ALA A 10 25.971 21.906 20.203 1.00 0.00 H new ATOM 0 HB2 ALA A 10 25.976 23.093 21.529 1.00 0.00 H new ATOM 0 HB3 ALA A 10 26.960 21.616 21.653 1.00 0.00 H new ATOM 125 N GLY A 11 24.814 18.877 22.446 1.00 0.00 N ATOM 126 CA GLY A 11 24.408 17.473 22.281 1.00 0.00 C ATOM 127 C GLY A 11 22.967 17.194 22.742 1.00 0.00 C ATOM 128 O GLY A 11 22.341 16.248 22.267 1.00 0.00 O ATOM 0 H GLY A 11 25.197 19.071 23.371 1.00 0.00 H new ATOM 0 HA2 GLY A 11 24.506 17.196 21.231 1.00 0.00 H new ATOM 0 HA3 GLY A 11 25.091 16.837 22.844 1.00 0.00 H new ATOM 132 N GLN A 12 22.421 18.019 23.645 1.00 0.00 N ATOM 133 CA GLN A 12 21.010 17.984 24.060 1.00 0.00 C ATOM 134 C GLN A 12 20.081 18.714 23.073 1.00 0.00 C ATOM 135 O GLN A 12 18.980 18.228 22.777 1.00 0.00 O ATOM 136 CB GLN A 12 20.870 18.625 25.456 1.00 0.00 C ATOM 137 CG GLN A 12 21.427 17.781 26.611 1.00 0.00 C ATOM 138 CD GLN A 12 20.486 16.649 27.015 1.00 0.00 C ATOM 139 OE1 GLN A 12 20.546 15.544 26.486 1.00 0.00 O ATOM 140 NE2 GLN A 12 19.578 16.883 27.937 1.00 0.00 N ATOM 0 H GLN A 12 22.958 18.745 24.118 1.00 0.00 H new ATOM 0 HA GLN A 12 20.706 16.937 24.081 1.00 0.00 H new ATOM 0 HB2 GLN A 12 21.379 19.589 25.450 1.00 0.00 H new ATOM 0 HB3 GLN A 12 19.815 18.823 25.645 1.00 0.00 H new ATOM 0 HG2 GLN A 12 22.390 17.362 26.319 1.00 0.00 H new ATOM 0 HG3 GLN A 12 21.607 18.424 27.472 1.00 0.00 H new ATOM 0 HE21 GLN A 12 19.525 17.801 28.379 1.00 0.00 H new ATOM 0 HE22 GLN A 12 18.927 16.147 28.210 1.00 0.00 H new ATOM 149 N CYS A 13 20.505 19.890 22.592 1.00 0.00 N ATOM 150 CA CYS A 13 19.641 20.885 21.950 1.00 0.00 C ATOM 151 C CYS A 13 20.248 21.488 20.674 1.00 0.00 C ATOM 152 O CYS A 13 21.468 21.631 20.535 1.00 0.00 O ATOM 153 CB CYS A 13 19.296 21.958 22.990 1.00 0.00 C ATOM 154 SG CYS A 13 18.305 21.295 24.357 1.00 0.00 S ATOM 0 H CYS A 13 21.481 20.181 22.640 1.00 0.00 H new ATOM 0 HA CYS A 13 18.732 20.390 21.608 1.00 0.00 H new ATOM 0 HB2 CYS A 13 20.217 22.387 23.386 1.00 0.00 H new ATOM 0 HB3 CYS A 13 18.749 22.767 22.506 1.00 0.00 H new ATOM 159 N ARG A 14 19.368 21.830 19.729 1.00 0.00 N ATOM 160 CA ARG A 14 19.692 22.213 18.346 1.00 0.00 C ATOM 161 C ARG A 14 19.313 23.674 18.094 1.00 0.00 C ATOM 162 O ARG A 14 18.369 24.178 18.711 1.00 0.00 O ATOM 163 CB ARG A 14 18.992 21.251 17.361 1.00 0.00 C ATOM 164 CG ARG A 14 19.045 19.754 17.740 1.00 0.00 C ATOM 165 CD ARG A 14 20.464 19.190 17.902 1.00 0.00 C ATOM 166 NE ARG A 14 20.473 17.862 18.545 1.00 0.00 N ATOM 167 CZ ARG A 14 21.534 17.095 18.730 1.00 0.00 C ATOM 168 NH1 ARG A 14 22.726 17.405 18.321 1.00 0.00 N ATOM 169 NH2 ARG A 14 21.440 15.970 19.358 1.00 0.00 N ATOM 0 H ARG A 14 18.365 21.849 19.912 1.00 0.00 H new ATOM 0 HA ARG A 14 20.767 22.129 18.185 1.00 0.00 H new ATOM 0 HB2 ARG A 14 17.947 21.548 17.271 1.00 0.00 H new ATOM 0 HB3 ARG A 14 19.444 21.375 16.377 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.501 19.609 18.673 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.524 19.179 16.974 1.00 0.00 H new ATOM 0 HD2 ARG A 14 20.938 19.119 16.923 1.00 0.00 H new ATOM 0 HD3 ARG A 14 21.061 19.882 18.496 1.00 0.00 H new ATOM 0 HE ARG A 14 19.578 17.503 18.877 1.00 0.00 H new ATOM 0 HH11 ARG A 14 22.883 18.283 17.826 1.00 0.00 H new ATOM 0 HH12 ARG A 14 23.506 16.771 18.494 1.00 0.00 H new ATOM 0 HH21 ARG A 14 20.537 15.662 19.720 1.00 0.00 H new ATOM 0 HH22 ARG A 14 22.268 15.390 19.492 1.00 0.00 H new ATOM 183 N GLY A 15 20.067 24.355 17.233 1.00 0.00 N ATOM 184 CA GLY A 15 20.060 25.817 17.119 1.00 0.00 C ATOM 185 C GLY A 15 21.206 26.430 17.931 1.00 0.00 C ATOM 186 O GLY A 15 22.302 25.869 17.972 1.00 0.00 O ATOM 0 H GLY A 15 20.711 23.902 16.584 1.00 0.00 H new ATOM 0 HA2 GLY A 15 20.155 26.105 16.072 1.00 0.00 H new ATOM 0 HA3 GLY A 15 19.107 26.210 17.473 1.00 0.00 H new ATOM 190 N LYS A 16 20.988 27.580 18.578 1.00 0.00 N ATOM 191 CA LYS A 16 22.008 28.283 19.367 1.00 0.00 C ATOM 192 C LYS A 16 21.452 28.968 20.619 1.00 0.00 C ATOM 193 O LYS A 16 22.023 28.796 21.692 1.00 0.00 O ATOM 194 CB LYS A 16 22.717 29.274 18.433 1.00 0.00 C ATOM 195 CG LYS A 16 24.063 29.783 18.958 1.00 0.00 C ATOM 196 CD LYS A 16 25.143 28.726 19.270 1.00 0.00 C ATOM 197 CE LYS A 16 25.749 27.981 18.067 1.00 0.00 C ATOM 198 NZ LYS A 16 24.863 26.948 17.479 1.00 0.00 N ATOM 0 H LYS A 16 20.086 28.056 18.569 1.00 0.00 H new ATOM 0 HA LYS A 16 22.717 27.553 19.757 1.00 0.00 H new ATOM 0 HB2 LYS A 16 22.875 28.795 17.467 1.00 0.00 H new ATOM 0 HB3 LYS A 16 22.061 30.127 18.262 1.00 0.00 H new ATOM 0 HG2 LYS A 16 24.472 30.477 18.223 1.00 0.00 H new ATOM 0 HG3 LYS A 16 23.877 30.354 19.867 1.00 0.00 H new ATOM 0 HD2 LYS A 16 25.953 29.216 19.810 1.00 0.00 H new ATOM 0 HD3 LYS A 16 24.711 27.987 19.945 1.00 0.00 H new ATOM 0 HE2 LYS A 16 26.003 28.708 17.295 1.00 0.00 H new ATOM 0 HE3 LYS A 16 26.681 27.509 18.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 25.342 26.025 17.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 23.981 26.895 18.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 24.644 27.199 16.494 1.00 0.00 H new ATOM 212 N VAL A 17 20.302 29.640 20.524 1.00 0.00 N ATOM 213 CA VAL A 17 19.587 30.198 21.690 1.00 0.00 C ATOM 214 C VAL A 17 19.189 29.088 22.673 1.00 0.00 C ATOM 215 O VAL A 17 19.305 29.276 23.885 1.00 0.00 O ATOM 216 CB VAL A 17 18.351 31.005 21.240 1.00 0.00 C ATOM 217 CG1 VAL A 17 17.536 31.542 22.423 1.00 0.00 C ATOM 218 CG2 VAL A 17 18.767 32.218 20.398 1.00 0.00 C ATOM 0 H VAL A 17 19.833 29.817 19.636 1.00 0.00 H new ATOM 0 HA VAL A 17 20.264 30.877 22.208 1.00 0.00 H new ATOM 0 HB VAL A 17 17.743 30.310 20.662 1.00 0.00 H new ATOM 0 HG11 VAL A 17 16.678 32.102 22.050 1.00 0.00 H new ATOM 0 HG12 VAL A 17 17.188 30.709 23.033 1.00 0.00 H new ATOM 0 HG13 VAL A 17 18.162 32.198 23.028 1.00 0.00 H new ATOM 0 HG21 VAL A 17 17.879 32.771 20.093 1.00 0.00 H new ATOM 0 HG22 VAL A 17 19.413 32.867 20.989 1.00 0.00 H new ATOM 0 HG23 VAL A 17 19.305 31.879 19.513 1.00 0.00 H new ATOM 228 N SER A 18 18.790 27.912 22.173 1.00 0.00 N ATOM 229 CA SER A 18 18.519 26.708 22.969 1.00 0.00 C ATOM 230 C SER A 18 19.761 26.215 23.725 1.00 0.00 C ATOM 231 O SER A 18 19.685 25.930 24.922 1.00 0.00 O ATOM 232 CB SER A 18 17.976 25.609 22.043 1.00 0.00 C ATOM 233 OG SER A 18 18.983 25.193 21.133 1.00 0.00 O ATOM 0 H SER A 18 18.642 27.767 21.174 1.00 0.00 H new ATOM 0 HA SER A 18 17.776 26.959 23.726 1.00 0.00 H new ATOM 0 HB2 SER A 18 17.637 24.759 22.635 1.00 0.00 H new ATOM 0 HB3 SER A 18 17.111 25.980 21.494 1.00 0.00 H new ATOM 0 HG SER A 18 18.586 25.052 20.248 1.00 0.00 H new ATOM 239 N GLN A 19 20.916 26.178 23.049 1.00 0.00 N ATOM 240 CA GLN A 19 22.207 25.774 23.602 1.00 0.00 C ATOM 241 C GLN A 19 22.645 26.731 24.723 1.00 0.00 C ATOM 242 O GLN A 19 22.954 26.288 25.829 1.00 0.00 O ATOM 243 CB GLN A 19 23.247 25.711 22.481 1.00 0.00 C ATOM 244 CG GLN A 19 22.792 24.685 21.439 1.00 0.00 C ATOM 245 CD GLN A 19 23.764 24.509 20.302 1.00 0.00 C ATOM 246 OE1 GLN A 19 24.649 25.315 20.023 1.00 0.00 O ATOM 247 NE2 GLN A 19 23.597 23.432 19.590 1.00 0.00 N ATOM 0 H GLN A 19 20.975 26.439 22.065 1.00 0.00 H new ATOM 0 HA GLN A 19 22.113 24.782 24.044 1.00 0.00 H new ATOM 0 HB2 GLN A 19 23.363 26.691 22.019 1.00 0.00 H new ATOM 0 HB3 GLN A 19 24.220 25.432 22.885 1.00 0.00 H new ATOM 0 HG2 GLN A 19 22.642 23.723 21.930 1.00 0.00 H new ATOM 0 HG3 GLN A 19 21.827 24.992 21.037 1.00 0.00 H new ATOM 0 HE21 GLN A 19 22.859 22.770 19.831 1.00 0.00 H new ATOM 0 HE22 GLN A 19 24.204 23.250 18.791 1.00 0.00 H new ATOM 256 N ASP A 20 22.575 28.043 24.468 1.00 0.00 N ATOM 257 CA ASP A 20 22.844 29.115 25.440 1.00 0.00 C ATOM 258 C ASP A 20 21.916 29.057 26.669 1.00 0.00 C ATOM 259 O ASP A 20 22.320 29.371 27.792 1.00 0.00 O ATOM 260 CB ASP A 20 22.711 30.459 24.713 1.00 0.00 C ATOM 261 CG ASP A 20 22.741 31.644 25.681 1.00 0.00 C ATOM 262 OD1 ASP A 20 23.847 32.079 26.081 1.00 0.00 O ATOM 263 OD2 ASP A 20 21.636 32.099 26.076 1.00 0.00 O ATOM 0 H ASP A 20 22.321 28.402 23.548 1.00 0.00 H new ATOM 0 HA ASP A 20 23.854 28.987 25.830 1.00 0.00 H new ATOM 0 HB2 ASP A 20 23.521 30.561 23.991 1.00 0.00 H new ATOM 0 HB3 ASP A 20 21.778 30.475 24.150 1.00 0.00 H new ATOM 268 N TYR A 21 20.668 28.621 26.486 1.00 0.00 N ATOM 269 CA TYR A 21 19.710 28.467 27.580 1.00 0.00 C ATOM 270 C TYR A 21 20.165 27.361 28.546 1.00 0.00 C ATOM 271 O TYR A 21 20.160 27.549 29.764 1.00 0.00 O ATOM 272 CB TYR A 21 18.313 28.224 26.997 1.00 0.00 C ATOM 273 CG TYR A 21 17.185 28.586 27.935 1.00 0.00 C ATOM 274 CD1 TYR A 21 16.786 27.711 28.962 1.00 0.00 C ATOM 275 CD2 TYR A 21 16.531 29.820 27.770 1.00 0.00 C ATOM 276 CE1 TYR A 21 15.722 28.057 29.815 1.00 0.00 C ATOM 277 CE2 TYR A 21 15.474 30.173 28.619 1.00 0.00 C ATOM 278 CZ TYR A 21 15.066 29.295 29.645 1.00 0.00 C ATOM 279 OH TYR A 21 14.075 29.663 30.493 1.00 0.00 O ATOM 0 H TYR A 21 20.294 28.365 25.573 1.00 0.00 H new ATOM 0 HA TYR A 21 19.663 29.381 28.172 1.00 0.00 H new ATOM 0 HB2 TYR A 21 18.208 28.802 26.079 1.00 0.00 H new ATOM 0 HB3 TYR A 21 18.222 27.173 26.724 1.00 0.00 H new ATOM 0 HD1 TYR A 21 17.299 26.770 29.096 1.00 0.00 H new ATOM 0 HD2 TYR A 21 16.844 30.496 26.988 1.00 0.00 H new ATOM 0 HE1 TYR A 21 15.409 27.379 30.595 1.00 0.00 H new ATOM 0 HE2 TYR A 21 14.970 31.119 28.488 1.00 0.00 H new ATOM 0 HH TYR A 21 13.733 30.544 30.234 1.00 0.00 H new ATOM 289 N CYS A 22 20.688 26.260 28.000 1.00 0.00 N ATOM 290 CA CYS A 22 21.298 25.184 28.778 1.00 0.00 C ATOM 291 C CYS A 22 22.576 25.626 29.507 1.00 0.00 C ATOM 292 O CYS A 22 22.765 25.230 30.659 1.00 0.00 O ATOM 293 CB CYS A 22 21.513 23.988 27.848 1.00 0.00 C ATOM 294 SG CYS A 22 22.506 22.630 28.506 1.00 0.00 S ATOM 0 H CYS A 22 20.699 26.091 26.994 1.00 0.00 H new ATOM 0 HA CYS A 22 20.626 24.890 29.584 1.00 0.00 H new ATOM 0 HB2 CYS A 22 20.537 23.593 27.567 1.00 0.00 H new ATOM 0 HB3 CYS A 22 21.986 24.346 26.934 1.00 0.00 H new ATOM 299 N LEU A 23 23.401 26.511 28.922 1.00 0.00 N ATOM 300 CA LEU A 23 24.620 27.009 29.595 1.00 0.00 C ATOM 301 C LEU A 23 24.315 27.645 30.960 1.00 0.00 C ATOM 302 O LEU A 23 25.100 27.501 31.903 1.00 0.00 O ATOM 303 CB LEU A 23 25.351 28.060 28.739 1.00 0.00 C ATOM 304 CG LEU A 23 25.822 27.614 27.349 1.00 0.00 C ATOM 305 CD1 LEU A 23 26.528 28.782 26.661 1.00 0.00 C ATOM 306 CD2 LEU A 23 26.784 26.433 27.400 1.00 0.00 C ATOM 0 H LEU A 23 23.250 26.896 27.990 1.00 0.00 H new ATOM 0 HA LEU A 23 25.252 26.133 29.736 1.00 0.00 H new ATOM 0 HB2 LEU A 23 24.689 28.917 28.615 1.00 0.00 H new ATOM 0 HB3 LEU A 23 26.220 28.407 29.297 1.00 0.00 H new ATOM 0 HG LEU A 23 24.936 27.298 26.797 1.00 0.00 H new ATOM 0 HD11 LEU A 23 26.865 28.472 25.672 1.00 0.00 H new ATOM 0 HD12 LEU A 23 25.836 29.618 26.562 1.00 0.00 H new ATOM 0 HD13 LEU A 23 27.387 29.090 27.257 1.00 0.00 H new ATOM 0 HD21 LEU A 23 27.082 26.163 26.387 1.00 0.00 H new ATOM 0 HD22 LEU A 23 27.667 26.708 27.977 1.00 0.00 H new ATOM 0 HD23 LEU A 23 26.292 25.583 27.872 1.00 0.00 H new ATOM 318 N LYS A 24 23.172 28.336 31.065 1.00 0.00 N ATOM 319 CA LYS A 24 22.760 29.109 32.245 1.00 0.00 C ATOM 320 C LYS A 24 21.762 28.380 33.148 1.00 0.00 C ATOM 321 O LYS A 24 21.833 28.553 34.366 1.00 0.00 O ATOM 322 CB LYS A 24 22.169 30.447 31.772 1.00 0.00 C ATOM 323 CG LYS A 24 23.225 31.335 31.092 1.00 0.00 C ATOM 324 CD LYS A 24 22.640 32.686 30.649 1.00 0.00 C ATOM 325 CE LYS A 24 22.257 32.737 29.164 1.00 0.00 C ATOM 326 NZ LYS A 24 21.219 31.753 28.778 1.00 0.00 N ATOM 0 H LYS A 24 22.488 28.374 30.309 1.00 0.00 H new ATOM 0 HA LYS A 24 23.649 29.264 32.857 1.00 0.00 H new ATOM 0 HB2 LYS A 24 21.352 30.257 31.075 1.00 0.00 H new ATOM 0 HB3 LYS A 24 21.744 30.977 32.624 1.00 0.00 H new ATOM 0 HG2 LYS A 24 24.053 31.506 31.780 1.00 0.00 H new ATOM 0 HG3 LYS A 24 23.633 30.815 30.226 1.00 0.00 H new ATOM 0 HD2 LYS A 24 21.757 32.904 31.250 1.00 0.00 H new ATOM 0 HD3 LYS A 24 23.367 33.471 30.854 1.00 0.00 H new ATOM 0 HE2 LYS A 24 21.901 33.739 28.925 1.00 0.00 H new ATOM 0 HE3 LYS A 24 23.149 32.564 28.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 20.903 31.945 27.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 21.615 30.793 28.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 20.410 31.829 29.427 1.00 0.00 H new ATOM 340 N ASN A 25 20.844 27.599 32.575 1.00 0.00 N ATOM 341 CA ASN A 25 19.660 27.069 33.262 1.00 0.00 C ATOM 342 C ASN A 25 19.514 25.536 33.144 1.00 0.00 C ATOM 343 O ASN A 25 18.568 24.972 33.688 1.00 0.00 O ATOM 344 CB ASN A 25 18.440 27.837 32.702 1.00 0.00 C ATOM 345 CG ASN A 25 17.299 27.979 33.699 1.00 0.00 C ATOM 346 OD1 ASN A 25 16.272 27.314 33.619 1.00 0.00 O ATOM 347 ND2 ASN A 25 17.412 28.897 34.633 1.00 0.00 N ATOM 0 H ASN A 25 20.903 27.310 31.599 1.00 0.00 H new ATOM 0 HA ASN A 25 19.751 27.229 34.336 1.00 0.00 H new ATOM 0 HB2 ASN A 25 18.760 28.830 32.385 1.00 0.00 H new ATOM 0 HB3 ASN A 25 18.073 27.322 31.814 1.00 0.00 H new ATOM 0 HD21 ASN A 25 16.647 29.054 35.289 1.00 0.00 H new ATOM 0 HD22 ASN A 25 18.265 29.452 34.702 1.00 0.00 H new ATOM 354 N CYS A 26 20.425 24.854 32.433 1.00 0.00 N ATOM 355 CA CYS A 26 20.456 23.416 32.098 1.00 0.00 C ATOM 356 C CYS A 26 19.258 22.831 31.312 1.00 0.00 C ATOM 357 O CYS A 26 19.417 21.827 30.614 1.00 0.00 O ATOM 358 CB CYS A 26 20.789 22.590 33.345 1.00 0.00 C ATOM 359 SG CYS A 26 22.010 21.284 33.052 1.00 0.00 S ATOM 0 H CYS A 26 21.234 25.336 32.041 1.00 0.00 H new ATOM 0 HA CYS A 26 21.255 23.338 31.361 1.00 0.00 H new ATOM 0 HB2 CYS A 26 21.163 23.257 34.122 1.00 0.00 H new ATOM 0 HB3 CYS A 26 19.873 22.139 33.726 1.00 0.00 H new ATOM 0 HG CYS A 26 22.231 20.640 34.160 1.00 0.00 H new ATOM 364 N ARG A 27 18.086 23.473 31.365 1.00 0.00 N ATOM 365 CA ARG A 27 16.959 23.290 30.442 1.00 0.00 C ATOM 366 C ARG A 27 17.316 23.857 29.069 1.00 0.00 C ATOM 367 O ARG A 27 18.298 24.581 28.926 1.00 0.00 O ATOM 368 CB ARG A 27 15.716 24.041 30.965 1.00 0.00 C ATOM 369 CG ARG A 27 15.334 23.723 32.417 1.00 0.00 C ATOM 370 CD ARG A 27 14.074 24.494 32.820 1.00 0.00 C ATOM 371 NE ARG A 27 13.604 24.084 34.151 1.00 0.00 N ATOM 372 CZ ARG A 27 14.017 24.507 35.330 1.00 0.00 C ATOM 373 NH1 ARG A 27 14.920 25.435 35.497 1.00 0.00 N ATOM 374 NH2 ARG A 27 13.480 23.971 36.382 1.00 0.00 N ATOM 0 H ARG A 27 17.887 24.167 32.086 1.00 0.00 H new ATOM 0 HA ARG A 27 16.746 22.224 30.367 1.00 0.00 H new ATOM 0 HB2 ARG A 27 15.893 25.113 30.877 1.00 0.00 H new ATOM 0 HB3 ARG A 27 14.869 23.804 30.321 1.00 0.00 H new ATOM 0 HG2 ARG A 27 15.164 22.652 32.528 1.00 0.00 H new ATOM 0 HG3 ARG A 27 16.157 23.986 33.082 1.00 0.00 H new ATOM 0 HD2 ARG A 27 14.283 25.564 32.819 1.00 0.00 H new ATOM 0 HD3 ARG A 27 13.288 24.322 32.085 1.00 0.00 H new ATOM 0 HE ARG A 27 12.864 23.383 34.165 1.00 0.00 H new ATOM 0 HH11 ARG A 27 15.351 25.879 34.686 1.00 0.00 H new ATOM 0 HH12 ARG A 27 15.195 25.716 36.438 1.00 0.00 H new ATOM 0 HH21 ARG A 27 12.766 23.250 36.279 1.00 0.00 H new ATOM 0 HH22 ARG A 27 13.772 24.270 37.312 1.00 0.00 H new ATOM 388 N CYS A 28 16.442 23.659 28.098 1.00 0.00 N ATOM 389 CA CYS A 28 16.433 24.442 26.862 1.00 0.00 C ATOM 390 C CYS A 28 15.171 25.322 26.774 1.00 0.00 C ATOM 391 O CYS A 28 14.176 25.087 27.466 1.00 0.00 O ATOM 392 CB CYS A 28 16.679 23.503 25.680 1.00 0.00 C ATOM 393 SG CYS A 28 18.328 22.751 25.765 1.00 0.00 S ATOM 0 H CYS A 28 15.712 22.948 28.139 1.00 0.00 H new ATOM 0 HA CYS A 28 17.248 25.165 26.843 1.00 0.00 H new ATOM 0 HB2 CYS A 28 15.920 22.720 25.671 1.00 0.00 H new ATOM 0 HB3 CYS A 28 16.577 24.056 24.746 1.00 0.00 H new ATOM 398 N ILE A 29 15.238 26.377 25.963 1.00 0.00 N ATOM 399 CA ILE A 29 14.203 27.418 25.842 1.00 0.00 C ATOM 400 C ILE A 29 12.822 26.871 25.431 1.00 0.00 C ATOM 401 O ILE A 29 12.725 25.915 24.656 1.00 0.00 O ATOM 402 CB ILE A 29 14.711 28.528 24.892 1.00 0.00 C ATOM 403 CG1 ILE A 29 13.847 29.802 25.012 1.00 0.00 C ATOM 404 CG2 ILE A 29 14.821 28.046 23.432 1.00 0.00 C ATOM 405 CD1 ILE A 29 14.502 31.027 24.365 1.00 0.00 C ATOM 0 H ILE A 29 16.037 26.541 25.350 1.00 0.00 H new ATOM 0 HA ILE A 29 14.036 27.844 26.831 1.00 0.00 H new ATOM 0 HB ILE A 29 15.723 28.782 25.208 1.00 0.00 H new ATOM 0 HG12 ILE A 29 12.879 29.624 24.544 1.00 0.00 H new ATOM 0 HG13 ILE A 29 13.659 30.010 26.065 1.00 0.00 H new ATOM 0 HG21 ILE A 29 15.182 28.862 22.806 1.00 0.00 H new ATOM 0 HG22 ILE A 29 15.518 27.210 23.376 1.00 0.00 H new ATOM 0 HG23 ILE A 29 13.841 27.725 23.080 1.00 0.00 H new ATOM 0 HD11 ILE A 29 13.849 31.892 24.480 1.00 0.00 H new ATOM 0 HD12 ILE A 29 15.458 31.227 24.849 1.00 0.00 H new ATOM 0 HD13 ILE A 29 14.665 30.835 23.305 1.00 0.00 H new