USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 232 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.077) USER MOD Single : A 18 LYS NZ :NH3+ -149:sc= -0.0458 (180deg=-0.855) USER MOD Single : A 19 SER OG : rot 85:sc= 0.319 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 150:sc= 0 (180deg=-0.836) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 170:sc=-0.00392 (180deg=-0.112) USER MOD Single : A 28 THR OG1 : rot 156:sc= 1.74 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 3.620 -1.590 -0.214 1.00 0.00 N ATOM 17 CA CYS A 2 4.343 -2.854 -0.291 1.00 0.00 C ATOM 18 C CYS A 2 4.035 -3.732 0.918 1.00 0.00 C ATOM 19 O CYS A 2 3.692 -3.233 1.991 1.00 0.00 O ATOM 20 CB CYS A 2 5.849 -2.599 -0.379 1.00 0.00 C ATOM 21 SG CYS A 2 6.456 -1.326 0.773 1.00 0.00 S ATOM 0 HA CYS A 2 4.016 -3.377 -1.190 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.377 -3.532 -0.183 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.097 -2.300 -1.397 1.00 0.00 H new ATOM 26 N LEU A 3 4.159 -5.042 0.738 1.00 0.00 N ATOM 27 CA LEU A 3 3.894 -5.991 1.814 1.00 0.00 C ATOM 28 C LEU A 3 4.862 -5.782 2.974 1.00 0.00 C ATOM 29 O LEU A 3 5.960 -6.337 2.986 1.00 0.00 O ATOM 30 CB LEU A 3 4.005 -7.425 1.294 1.00 0.00 C ATOM 31 CG LEU A 3 5.234 -7.736 0.439 1.00 0.00 C ATOM 32 CD1 LEU A 3 6.222 -8.594 1.216 1.00 0.00 C ATOM 33 CD2 LEU A 3 4.824 -8.429 -0.852 1.00 0.00 C ATOM 0 H LEU A 3 4.441 -5.472 -0.143 1.00 0.00 H new ATOM 0 HA LEU A 3 2.880 -5.820 2.176 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.001 -8.101 2.149 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.114 -7.648 0.708 1.00 0.00 H new ATOM 0 HG LEU A 3 5.723 -6.796 0.184 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.090 -8.805 0.592 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.540 -8.061 2.112 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.744 -9.531 1.502 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.711 -8.643 -1.448 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.311 -9.362 -0.617 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.155 -7.780 -1.417 1.00 0.00 H new ATOM 45 N GLU A 4 4.445 -4.981 3.950 1.00 0.00 N ATOM 46 CA GLU A 4 5.275 -4.701 5.115 1.00 0.00 C ATOM 47 C GLU A 4 4.997 -5.701 6.234 1.00 0.00 C ATOM 48 O GLU A 4 5.468 -6.837 6.196 1.00 0.00 O ATOM 49 CB GLU A 4 5.026 -3.276 5.616 1.00 0.00 C ATOM 50 CG GLU A 4 5.611 -2.203 4.712 1.00 0.00 C ATOM 51 CD GLU A 4 5.124 -0.812 5.069 1.00 0.00 C ATOM 52 OE1 GLU A 4 3.948 -0.504 4.781 1.00 0.00 O ATOM 53 OE2 GLU A 4 5.917 -0.032 5.635 1.00 0.00 O ATOM 0 H GLU A 4 3.538 -4.515 3.957 1.00 0.00 H new ATOM 0 HA GLU A 4 6.319 -4.796 4.817 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.952 -3.115 5.709 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.452 -3.171 6.614 1.00 0.00 H new ATOM 0 HG2 GLU A 4 6.699 -2.231 4.777 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.348 -2.422 3.677 1.00 0.00 H new ATOM 60 N ILE A 5 4.229 -5.268 7.228 1.00 0.00 N ATOM 61 CA ILE A 5 3.887 -6.125 8.357 1.00 0.00 C ATOM 62 C ILE A 5 2.600 -6.898 8.091 1.00 0.00 C ATOM 63 O ILE A 5 1.648 -6.363 7.523 1.00 0.00 O ATOM 64 CB ILE A 5 3.724 -5.309 9.653 1.00 0.00 C ATOM 65 CG1 ILE A 5 3.609 -6.244 10.859 1.00 0.00 C ATOM 66 CG2 ILE A 5 2.505 -4.404 9.560 1.00 0.00 C ATOM 67 CD1 ILE A 5 4.907 -6.415 11.617 1.00 0.00 C ATOM 0 H ILE A 5 3.832 -4.330 7.275 1.00 0.00 H new ATOM 0 HA ILE A 5 4.711 -6.828 8.481 1.00 0.00 H new ATOM 0 HB ILE A 5 4.607 -4.684 9.784 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.850 -5.856 11.538 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.264 -7.221 10.520 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.404 -3.834 10.484 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.624 -3.718 8.721 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.612 -5.011 9.408 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.751 -7.090 12.458 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.664 -6.832 10.953 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.243 -5.446 11.987 1.00 0.00 H new ATOM 79 N PHE A 6 2.577 -8.160 8.508 1.00 0.00 N ATOM 80 CA PHE A 6 1.407 -9.007 8.315 1.00 0.00 C ATOM 81 C PHE A 6 1.023 -9.079 6.840 1.00 0.00 C ATOM 82 O PHE A 6 -0.090 -9.474 6.494 1.00 0.00 O ATOM 83 CB PHE A 6 0.228 -8.479 9.135 1.00 0.00 C ATOM 84 CG PHE A 6 0.520 -8.370 10.604 1.00 0.00 C ATOM 85 CD1 PHE A 6 0.775 -9.503 11.359 1.00 0.00 C ATOM 86 CD2 PHE A 6 0.540 -7.134 11.230 1.00 0.00 C ATOM 87 CE1 PHE A 6 1.045 -9.406 12.712 1.00 0.00 C ATOM 88 CE2 PHE A 6 0.810 -7.031 12.582 1.00 0.00 C ATOM 89 CZ PHE A 6 1.061 -8.168 13.324 1.00 0.00 C ATOM 0 H PHE A 6 3.356 -8.618 8.982 1.00 0.00 H new ATOM 0 HA PHE A 6 1.658 -10.012 8.656 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.057 -7.498 8.756 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.628 -9.138 8.991 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.763 -10.474 10.886 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.342 -6.241 10.655 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.243 -10.297 13.289 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.825 -6.061 13.058 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.269 -8.089 14.381 1.00 0.00 H new ATOM 99 N LYS A 7 1.954 -8.692 5.974 1.00 0.00 N ATOM 100 CA LYS A 7 1.716 -8.712 4.535 1.00 0.00 C ATOM 101 C LYS A 7 2.365 -9.935 3.894 1.00 0.00 C ATOM 102 O LYS A 7 3.542 -10.215 4.119 1.00 0.00 O ATOM 103 CB LYS A 7 2.260 -7.435 3.890 1.00 0.00 C ATOM 104 CG LYS A 7 1.708 -6.161 4.504 1.00 0.00 C ATOM 105 CD LYS A 7 0.226 -6.288 4.816 1.00 0.00 C ATOM 106 CE LYS A 7 -0.577 -6.636 3.572 1.00 0.00 C ATOM 107 NZ LYS A 7 -1.815 -5.815 3.464 1.00 0.00 N ATOM 0 H LYS A 7 2.880 -8.361 6.244 1.00 0.00 H new ATOM 0 HA LYS A 7 0.640 -8.765 4.370 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.347 -7.429 3.976 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.025 -7.447 2.826 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.255 -5.930 5.418 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.866 -5.328 3.819 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.077 -7.057 5.574 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.140 -5.351 5.237 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.040 -6.482 2.687 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.843 -7.693 3.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.335 -6.082 2.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.416 -5.981 4.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.561 -4.808 3.416 1.00 0.00 H new ATOM 121 N ALA A 8 1.589 -10.658 3.093 1.00 0.00 N ATOM 122 CA ALA A 8 2.090 -11.848 2.416 1.00 0.00 C ATOM 123 C ALA A 8 3.198 -11.494 1.430 1.00 0.00 C ATOM 124 O ALA A 8 3.133 -10.471 0.749 1.00 0.00 O ATOM 125 CB ALA A 8 0.954 -12.565 1.700 1.00 0.00 C ATOM 0 H ALA A 8 0.612 -10.441 2.897 1.00 0.00 H new ATOM 0 HA ALA A 8 2.509 -12.515 3.169 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.342 -13.452 1.199 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.196 -12.861 2.425 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.509 -11.897 0.963 1.00 0.00 H new ATOM 131 N CYS A 9 4.216 -12.346 1.360 1.00 0.00 N ATOM 132 CA CYS A 9 5.340 -12.123 0.459 1.00 0.00 C ATOM 133 C CYS A 9 5.374 -13.181 -0.640 1.00 0.00 C ATOM 134 O CYS A 9 5.024 -14.338 -0.413 1.00 0.00 O ATOM 135 CB CYS A 9 6.656 -12.139 1.238 1.00 0.00 C ATOM 136 SG CYS A 9 6.991 -13.709 2.100 1.00 0.00 S ATOM 0 H CYS A 9 4.285 -13.198 1.917 1.00 0.00 H new ATOM 0 HA CYS A 9 5.213 -11.145 -0.006 1.00 0.00 H new ATOM 0 HB2 CYS A 9 7.476 -11.933 0.550 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.643 -11.331 1.969 1.00 0.00 H new ATOM 141 N ASN A 10 5.798 -12.774 -1.832 1.00 0.00 N ATOM 142 CA ASN A 10 5.877 -13.686 -2.968 1.00 0.00 C ATOM 143 C ASN A 10 7.003 -14.697 -2.775 1.00 0.00 C ATOM 144 O ASN A 10 8.028 -14.412 -2.156 1.00 0.00 O ATOM 145 CB ASN A 10 6.097 -12.902 -4.263 1.00 0.00 C ATOM 146 CG ASN A 10 5.043 -13.209 -5.310 1.00 0.00 C ATOM 147 OD1 ASN A 10 3.856 -12.952 -5.106 1.00 0.00 O ATOM 148 ND2 ASN A 10 5.473 -13.762 -6.438 1.00 0.00 N ATOM 0 H ASN A 10 6.092 -11.819 -2.037 1.00 0.00 H new ATOM 0 HA ASN A 10 4.933 -14.227 -3.035 1.00 0.00 H new ATOM 0 HB2 ASN A 10 6.088 -11.834 -4.044 1.00 0.00 H new ATOM 0 HB3 ASN A 10 7.083 -13.137 -4.664 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.810 -13.991 -7.179 1.00 0.00 H new ATOM 0 HD22 ASN A 10 6.466 -13.957 -6.564 1.00 0.00 H new ATOM 206 N GLN A 15 11.676 -10.880 -0.567 1.00 0.00 N ATOM 207 CA GLN A 15 12.323 -9.654 -0.114 1.00 0.00 C ATOM 208 C GLN A 15 11.294 -8.658 0.408 1.00 0.00 C ATOM 209 O GLN A 15 10.731 -7.872 -0.355 1.00 0.00 O ATOM 210 CB GLN A 15 13.126 -9.025 -1.254 1.00 0.00 C ATOM 211 CG GLN A 15 14.458 -9.712 -1.510 1.00 0.00 C ATOM 212 CD GLN A 15 15.021 -9.400 -2.883 1.00 0.00 C ATOM 213 OE1 GLN A 15 14.917 -8.273 -3.368 1.00 0.00 O ATOM 214 NE2 GLN A 15 15.621 -10.400 -3.518 1.00 0.00 N ATOM 0 HA GLN A 15 13.001 -9.910 0.700 1.00 0.00 H new ATOM 0 HB2 GLN A 15 12.530 -9.054 -2.166 1.00 0.00 H new ATOM 0 HB3 GLN A 15 13.306 -7.975 -1.024 1.00 0.00 H new ATOM 0 HG2 GLN A 15 15.174 -9.403 -0.749 1.00 0.00 H new ATOM 0 HG3 GLN A 15 14.332 -10.790 -1.410 1.00 0.00 H new ATOM 0 HE21 GLN A 15 15.685 -11.318 -3.078 1.00 0.00 H new ATOM 0 HE22 GLN A 15 16.018 -10.250 -4.445 1.00 0.00 H new ATOM 223 N CYS A 16 11.051 -8.695 1.714 1.00 0.00 N ATOM 224 CA CYS A 16 10.089 -7.796 2.340 1.00 0.00 C ATOM 225 C CYS A 16 10.497 -6.339 2.142 1.00 0.00 C ATOM 226 O CYS A 16 11.683 -6.023 2.045 1.00 0.00 O ATOM 227 CB CYS A 16 9.968 -8.105 3.834 1.00 0.00 C ATOM 228 SG CYS A 16 8.289 -7.884 4.505 1.00 0.00 S ATOM 0 H CYS A 16 11.508 -9.339 2.360 1.00 0.00 H new ATOM 0 HA CYS A 16 9.121 -7.952 1.864 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.285 -9.133 4.008 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.655 -7.462 4.384 1.00 0.00 H new ATOM 233 N CYS A 17 9.506 -5.456 2.083 1.00 0.00 N ATOM 234 CA CYS A 17 9.760 -4.032 1.896 1.00 0.00 C ATOM 235 C CYS A 17 10.811 -3.533 2.884 1.00 0.00 C ATOM 236 O CYS A 17 10.936 -4.056 3.992 1.00 0.00 O ATOM 237 CB CYS A 17 8.465 -3.235 2.066 1.00 0.00 C ATOM 238 SG CYS A 17 8.412 -1.690 1.104 1.00 0.00 S ATOM 0 H CYS A 17 8.519 -5.701 2.162 1.00 0.00 H new ATOM 0 HA CYS A 17 10.139 -3.885 0.884 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.624 -3.862 1.772 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.333 -2.998 3.122 1.00 0.00 H new ATOM 243 N LYS A 18 11.565 -2.519 2.474 1.00 0.00 N ATOM 244 CA LYS A 18 12.604 -1.946 3.322 1.00 0.00 C ATOM 245 C LYS A 18 12.042 -0.827 4.192 1.00 0.00 C ATOM 246 O LYS A 18 12.658 0.229 4.336 1.00 0.00 O ATOM 247 CB LYS A 18 13.753 -1.412 2.464 1.00 0.00 C ATOM 248 CG LYS A 18 15.115 -1.535 3.126 1.00 0.00 C ATOM 249 CD LYS A 18 15.814 -2.824 2.727 1.00 0.00 C ATOM 250 CE LYS A 18 15.506 -3.950 3.702 1.00 0.00 C ATOM 251 NZ LYS A 18 14.410 -4.828 3.207 1.00 0.00 N ATOM 0 H LYS A 18 11.476 -2.077 1.559 1.00 0.00 H new ATOM 0 HA LYS A 18 12.981 -2.734 3.974 1.00 0.00 H new ATOM 0 HB2 LYS A 18 13.769 -1.951 1.517 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.565 -0.364 2.231 1.00 0.00 H new ATOM 0 HG2 LYS A 18 15.735 -0.683 2.847 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.998 -1.503 4.209 1.00 0.00 H new ATOM 0 HD2 LYS A 18 15.500 -3.114 1.724 1.00 0.00 H new ATOM 0 HD3 LYS A 18 16.891 -2.659 2.689 1.00 0.00 H new ATOM 0 HE2 LYS A 18 16.404 -4.546 3.864 1.00 0.00 H new ATOM 0 HE3 LYS A 18 15.226 -3.528 4.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.880 -5.211 4.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.769 -4.276 2.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 14.815 -5.612 2.656 1.00 0.00 H new ATOM 265 N SER A 19 10.869 -1.065 4.770 1.00 0.00 N ATOM 266 CA SER A 19 10.223 -0.076 5.624 1.00 0.00 C ATOM 267 C SER A 19 10.239 -0.524 7.083 1.00 0.00 C ATOM 268 O SER A 19 9.778 0.195 7.970 1.00 0.00 O ATOM 269 CB SER A 19 8.782 0.160 5.168 1.00 0.00 C ATOM 270 OG SER A 19 8.704 0.257 3.756 1.00 0.00 O ATOM 0 H SER A 19 10.347 -1.934 4.662 1.00 0.00 H new ATOM 0 HA SER A 19 10.780 0.857 5.542 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.149 -0.657 5.515 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.399 1.075 5.620 1.00 0.00 H new ATOM 0 HG SER A 19 8.637 -0.641 3.370 1.00 0.00 H new ATOM 276 N SER A 20 10.774 -1.716 7.323 1.00 0.00 N ATOM 277 CA SER A 20 10.847 -2.263 8.673 1.00 0.00 C ATOM 278 C SER A 20 11.540 -3.623 8.671 1.00 0.00 C ATOM 279 O SER A 20 11.471 -4.367 7.693 1.00 0.00 O ATOM 280 CB SER A 20 9.445 -2.393 9.271 1.00 0.00 C ATOM 281 OG SER A 20 9.367 -1.753 10.532 1.00 0.00 O ATOM 0 H SER A 20 11.163 -2.322 6.601 1.00 0.00 H new ATOM 0 HA SER A 20 11.432 -1.577 9.285 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.714 -1.954 8.591 1.00 0.00 H new ATOM 0 HB3 SER A 20 9.188 -3.447 9.378 1.00 0.00 H new ATOM 0 HG SER A 20 8.461 -1.849 10.892 1.00 0.00 H new ATOM 287 N LYS A 21 12.208 -3.940 9.775 1.00 0.00 N ATOM 288 CA LYS A 21 12.913 -5.210 9.904 1.00 0.00 C ATOM 289 C LYS A 21 11.929 -6.371 10.008 1.00 0.00 C ATOM 290 O LYS A 21 11.591 -6.816 11.105 1.00 0.00 O ATOM 291 CB LYS A 21 13.823 -5.188 11.135 1.00 0.00 C ATOM 292 CG LYS A 21 15.004 -6.139 11.034 1.00 0.00 C ATOM 293 CD LYS A 21 15.689 -6.321 12.378 1.00 0.00 C ATOM 294 CE LYS A 21 16.750 -5.256 12.612 1.00 0.00 C ATOM 295 NZ LYS A 21 16.164 -4.002 13.162 1.00 0.00 N ATOM 0 H LYS A 21 12.276 -3.335 10.593 1.00 0.00 H new ATOM 0 HA LYS A 21 13.522 -5.351 9.011 1.00 0.00 H new ATOM 0 HB2 LYS A 21 14.195 -4.174 11.284 1.00 0.00 H new ATOM 0 HB3 LYS A 21 13.235 -5.444 12.016 1.00 0.00 H new ATOM 0 HG2 LYS A 21 14.663 -7.106 10.664 1.00 0.00 H new ATOM 0 HG3 LYS A 21 15.721 -5.755 10.308 1.00 0.00 H new ATOM 0 HD2 LYS A 21 14.946 -6.278 13.175 1.00 0.00 H new ATOM 0 HD3 LYS A 21 16.147 -7.309 12.423 1.00 0.00 H new ATOM 0 HE2 LYS A 21 17.503 -5.638 13.302 1.00 0.00 H new ATOM 0 HE3 LYS A 21 17.259 -5.038 11.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 16.867 -3.524 13.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 15.891 -3.374 12.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 15.324 -4.232 13.731 1.00 0.00 H new ATOM 309 N LEU A 22 11.475 -6.859 8.859 1.00 0.00 N ATOM 310 CA LEU A 22 10.530 -7.970 8.820 1.00 0.00 C ATOM 311 C LEU A 22 11.073 -9.116 7.972 1.00 0.00 C ATOM 312 O LEU A 22 11.825 -8.898 7.022 1.00 0.00 O ATOM 313 CB LEU A 22 9.184 -7.502 8.263 1.00 0.00 C ATOM 314 CG LEU A 22 8.542 -6.311 8.974 1.00 0.00 C ATOM 315 CD1 LEU A 22 7.515 -5.642 8.073 1.00 0.00 C ATOM 316 CD2 LEU A 22 7.899 -6.753 10.281 1.00 0.00 C ATOM 0 H LEU A 22 11.746 -6.503 7.942 1.00 0.00 H new ATOM 0 HA LEU A 22 10.389 -8.331 9.839 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.318 -7.244 7.213 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.487 -8.340 8.299 1.00 0.00 H new ATOM 0 HG LEU A 22 9.323 -5.585 9.203 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.068 -4.796 8.596 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.003 -5.290 7.164 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.737 -6.360 7.813 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.447 -5.892 10.774 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.130 -7.498 10.075 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.659 -7.186 10.932 1.00 0.00 H new ATOM 328 N VAL A 23 10.685 -10.339 8.322 1.00 0.00 N ATOM 329 CA VAL A 23 11.130 -11.520 7.592 1.00 0.00 C ATOM 330 C VAL A 23 9.980 -12.497 7.374 1.00 0.00 C ATOM 331 O VAL A 23 9.053 -12.572 8.182 1.00 0.00 O ATOM 332 CB VAL A 23 12.269 -12.243 8.335 1.00 0.00 C ATOM 333 CG1 VAL A 23 13.481 -11.333 8.470 1.00 0.00 C ATOM 334 CG2 VAL A 23 11.796 -12.721 9.699 1.00 0.00 C ATOM 0 H VAL A 23 10.064 -10.537 9.106 1.00 0.00 H new ATOM 0 HA VAL A 23 11.498 -11.175 6.626 1.00 0.00 H new ATOM 0 HB VAL A 23 12.563 -13.116 7.752 1.00 0.00 H new ATOM 0 HG11 VAL A 23 14.275 -11.861 8.997 1.00 0.00 H new ATOM 0 HG12 VAL A 23 13.832 -11.045 7.479 1.00 0.00 H new ATOM 0 HG13 VAL A 23 13.205 -10.440 9.030 1.00 0.00 H new ATOM 0 HG21 VAL A 23 12.614 -13.230 10.210 1.00 0.00 H new ATOM 0 HG22 VAL A 23 11.473 -11.866 10.293 1.00 0.00 H new ATOM 0 HG23 VAL A 23 10.962 -13.411 9.574 1.00 0.00 H new ATOM 344 N CYS A 24 10.045 -13.244 6.278 1.00 0.00 N ATOM 345 CA CYS A 24 9.010 -14.218 5.952 1.00 0.00 C ATOM 346 C CYS A 24 9.613 -15.449 5.280 1.00 0.00 C ATOM 347 O CYS A 24 8.932 -16.162 4.543 1.00 0.00 O ATOM 348 CB CYS A 24 7.958 -13.588 5.037 1.00 0.00 C ATOM 349 SG CYS A 24 8.523 -13.323 3.326 1.00 0.00 S ATOM 0 H CYS A 24 10.805 -13.194 5.599 1.00 0.00 H new ATOM 0 HA CYS A 24 8.534 -14.530 6.882 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.075 -14.228 5.022 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.651 -12.631 5.459 1.00 0.00 H new ATOM 354 N SER A 25 10.893 -15.691 5.541 1.00 0.00 N ATOM 355 CA SER A 25 11.589 -16.833 4.960 1.00 0.00 C ATOM 356 C SER A 25 10.936 -18.143 5.390 1.00 0.00 C ATOM 357 O SER A 25 10.212 -18.772 4.618 1.00 0.00 O ATOM 358 CB SER A 25 13.062 -16.824 5.373 1.00 0.00 C ATOM 359 OG SER A 25 13.792 -15.858 4.637 1.00 0.00 O ATOM 0 H SER A 25 11.470 -15.112 6.151 1.00 0.00 H new ATOM 0 HA SER A 25 11.523 -16.754 3.875 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.143 -16.611 6.439 1.00 0.00 H new ATOM 0 HB3 SER A 25 13.494 -17.812 5.212 1.00 0.00 H new ATOM 0 HG SER A 25 14.730 -15.871 4.921 1.00 0.00 H new ATOM 365 N ARG A 26 11.198 -18.549 6.629 1.00 0.00 N ATOM 366 CA ARG A 26 10.638 -19.784 7.163 1.00 0.00 C ATOM 367 C ARG A 26 9.429 -19.496 8.047 1.00 0.00 C ATOM 368 O ARG A 26 8.600 -20.373 8.291 1.00 0.00 O ATOM 369 CB ARG A 26 11.698 -20.546 7.962 1.00 0.00 C ATOM 370 CG ARG A 26 12.326 -19.726 9.077 1.00 0.00 C ATOM 371 CD ARG A 26 13.662 -19.137 8.651 1.00 0.00 C ATOM 372 NE ARG A 26 14.787 -19.954 9.097 1.00 0.00 N ATOM 373 CZ ARG A 26 16.054 -19.685 8.801 1.00 0.00 C ATOM 374 NH1 ARG A 26 16.355 -18.626 8.063 1.00 0.00 N ATOM 375 NH2 ARG A 26 17.022 -20.476 9.245 1.00 0.00 N ATOM 0 H ARG A 26 11.795 -18.040 7.281 1.00 0.00 H new ATOM 0 HA ARG A 26 10.314 -20.399 6.323 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.245 -21.440 8.391 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.482 -20.881 7.283 1.00 0.00 H new ATOM 0 HG2 ARG A 26 11.648 -18.922 9.365 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.468 -20.354 9.956 1.00 0.00 H new ATOM 0 HD2 ARG A 26 13.688 -19.046 7.565 1.00 0.00 H new ATOM 0 HD3 ARG A 26 13.761 -18.131 9.058 1.00 0.00 H new ATOM 0 HE ARG A 26 14.589 -20.776 9.667 1.00 0.00 H new ATOM 0 HH11 ARG A 26 15.613 -18.015 7.721 1.00 0.00 H new ATOM 0 HH12 ARG A 26 17.329 -18.422 7.837 1.00 0.00 H new ATOM 0 HH21 ARG A 26 16.794 -21.291 9.814 1.00 0.00 H new ATOM 0 HH22 ARG A 26 17.994 -20.269 9.017 1.00 0.00 H new ATOM 389 N LYS A 27 9.334 -18.260 8.525 1.00 0.00 N ATOM 390 CA LYS A 27 8.226 -17.853 9.382 1.00 0.00 C ATOM 391 C LYS A 27 6.896 -17.974 8.646 1.00 0.00 C ATOM 392 O LYS A 27 6.807 -18.628 7.605 1.00 0.00 O ATOM 393 CB LYS A 27 8.427 -16.414 9.862 1.00 0.00 C ATOM 394 CG LYS A 27 8.098 -16.211 11.330 1.00 0.00 C ATOM 395 CD LYS A 27 9.343 -16.297 12.198 1.00 0.00 C ATOM 396 CE LYS A 27 9.008 -16.123 13.671 1.00 0.00 C ATOM 397 NZ LYS A 27 8.211 -17.266 14.198 1.00 0.00 N ATOM 0 H LYS A 27 10.011 -17.522 8.333 1.00 0.00 H new ATOM 0 HA LYS A 27 8.205 -18.518 10.246 1.00 0.00 H new ATOM 0 HB2 LYS A 27 9.463 -16.123 9.687 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.804 -15.750 9.263 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.625 -15.239 11.467 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.378 -16.964 11.650 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.828 -17.261 12.046 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.055 -15.530 11.892 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.930 -16.028 14.244 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.450 -15.197 13.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.147 -17.197 15.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.255 -17.240 13.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.674 -18.161 13.939 1.00 0.00 H new ATOM 411 N THR A 28 5.863 -17.340 9.191 1.00 0.00 N ATOM 412 CA THR A 28 4.538 -17.376 8.586 1.00 0.00 C ATOM 413 C THR A 28 4.561 -16.798 7.175 1.00 0.00 C ATOM 414 O THR A 28 5.514 -16.121 6.788 1.00 0.00 O ATOM 415 CB THR A 28 3.513 -16.597 9.431 1.00 0.00 C ATOM 416 OG1 THR A 28 4.128 -15.436 10.000 1.00 0.00 O ATOM 417 CG2 THR A 28 2.947 -17.472 10.539 1.00 0.00 C ATOM 0 H THR A 28 5.919 -16.795 10.051 1.00 0.00 H new ATOM 0 HA THR A 28 4.240 -18.423 8.541 1.00 0.00 H new ATOM 0 HB THR A 28 2.695 -16.291 8.778 1.00 0.00 H new ATOM 0 HG1 THR A 28 3.442 -14.764 10.193 1.00 0.00 H new ATOM 0 HG21 THR A 28 2.226 -16.900 11.122 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.453 -18.339 10.101 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.756 -17.805 11.189 1.00 0.00 H new ATOM 425 N ARG A 29 3.507 -17.069 6.412 1.00 0.00 N ATOM 426 CA ARG A 29 3.408 -16.575 5.044 1.00 0.00 C ATOM 427 C ARG A 29 3.453 -15.050 5.011 1.00 0.00 C ATOM 428 O ARG A 29 3.747 -14.450 3.977 1.00 0.00 O ATOM 429 CB ARG A 29 2.116 -17.072 4.393 1.00 0.00 C ATOM 430 CG ARG A 29 2.248 -18.438 3.741 1.00 0.00 C ATOM 431 CD ARG A 29 0.982 -18.823 2.992 1.00 0.00 C ATOM 432 NE ARG A 29 0.950 -20.246 2.666 1.00 0.00 N ATOM 433 CZ ARG A 29 1.632 -20.786 1.662 1.00 0.00 C ATOM 434 NH1 ARG A 29 2.395 -20.026 0.890 1.00 0.00 N ATOM 435 NH2 ARG A 29 1.551 -22.090 1.429 1.00 0.00 N ATOM 0 H ARG A 29 2.710 -17.628 6.718 1.00 0.00 H new ATOM 0 HA ARG A 29 4.261 -16.958 4.483 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.331 -17.114 5.149 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.797 -16.350 3.642 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.092 -18.433 3.052 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.463 -19.187 4.503 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.112 -18.570 3.598 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.912 -18.239 2.074 1.00 0.00 H new ATOM 0 HE ARG A 29 0.372 -20.859 3.241 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.460 -19.023 1.066 1.00 0.00 H new ATOM 0 HH12 ARG A 29 2.917 -20.444 0.120 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.965 -22.678 2.021 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.075 -22.504 0.658 1.00 0.00 H new ATOM 449 N TRP A 30 3.161 -14.431 6.149 1.00 0.00 N ATOM 450 CA TRP A 30 3.169 -12.976 6.250 1.00 0.00 C ATOM 451 C TRP A 30 4.429 -12.485 6.953 1.00 0.00 C ATOM 452 O TRP A 30 4.920 -13.122 7.886 1.00 0.00 O ATOM 453 CB TRP A 30 1.928 -12.490 7.003 1.00 0.00 C ATOM 454 CG TRP A 30 1.853 -12.995 8.412 1.00 0.00 C ATOM 455 CD1 TRP A 30 2.438 -12.439 9.514 1.00 0.00 C ATOM 456 CD2 TRP A 30 1.155 -14.158 8.869 1.00 0.00 C ATOM 457 NE1 TRP A 30 2.145 -13.187 10.629 1.00 0.00 N ATOM 458 CE2 TRP A 30 1.358 -14.246 10.260 1.00 0.00 C ATOM 459 CE3 TRP A 30 0.375 -15.132 8.239 1.00 0.00 C ATOM 460 CZ2 TRP A 30 0.812 -15.271 11.029 1.00 0.00 C ATOM 461 CZ3 TRP A 30 -0.166 -16.149 9.004 1.00 0.00 C ATOM 462 CH2 TRP A 30 0.053 -16.211 10.386 1.00 0.00 C ATOM 0 H TRP A 30 2.916 -14.913 7.014 1.00 0.00 H new ATOM 0 HA TRP A 30 3.157 -12.567 5.240 1.00 0.00 H new ATOM 0 HB2 TRP A 30 1.922 -11.400 7.014 1.00 0.00 H new ATOM 0 HB3 TRP A 30 1.036 -12.808 6.463 1.00 0.00 H new ATOM 0 HD1 TRP A 30 3.042 -11.544 9.510 1.00 0.00 H new ATOM 0 HE1 TRP A 30 2.462 -12.986 11.577 1.00 0.00 H new ATOM 0 HE3 TRP A 30 0.198 -15.091 7.174 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 0.981 -15.322 12.094 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -0.768 -16.909 8.528 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -0.386 -17.017 10.956 1.00 0.00 H new ATOM 473 N CYS A 31 4.950 -11.349 6.501 1.00 0.00 N ATOM 474 CA CYS A 31 6.154 -10.773 7.086 1.00 0.00 C ATOM 475 C CYS A 31 5.946 -10.465 8.566 1.00 0.00 C ATOM 476 O CYS A 31 4.974 -9.810 8.945 1.00 0.00 O ATOM 477 CB CYS A 31 6.549 -9.497 6.340 1.00 0.00 C ATOM 478 SG CYS A 31 7.730 -9.768 4.979 1.00 0.00 S ATOM 0 H CYS A 31 4.556 -10.809 5.730 1.00 0.00 H new ATOM 0 HA CYS A 31 6.957 -11.504 6.994 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.650 -9.030 5.939 1.00 0.00 H new ATOM 0 HB3 CYS A 31 6.984 -8.794 7.050 1.00 0.00 H new ATOM 483 N LYS A 32 6.864 -10.942 9.399 1.00 0.00 N ATOM 484 CA LYS A 32 6.784 -10.717 10.838 1.00 0.00 C ATOM 485 C LYS A 32 8.140 -10.304 11.400 1.00 0.00 C ATOM 486 O LYS A 32 9.185 -10.696 10.879 1.00 0.00 O ATOM 487 CB LYS A 32 6.291 -11.981 11.545 1.00 0.00 C ATOM 488 CG LYS A 32 4.788 -12.008 11.766 1.00 0.00 C ATOM 489 CD LYS A 32 4.418 -11.489 13.145 1.00 0.00 C ATOM 490 CE LYS A 32 3.396 -12.389 13.823 1.00 0.00 C ATOM 491 NZ LYS A 32 3.274 -12.092 15.277 1.00 0.00 N ATOM 0 H LYS A 32 7.673 -11.488 9.102 1.00 0.00 H new ATOM 0 HA LYS A 32 6.075 -9.908 11.016 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.579 -12.852 10.956 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.793 -12.067 12.509 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.296 -11.403 11.004 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.420 -13.027 11.649 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.314 -11.424 13.763 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.016 -10.480 13.059 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.425 -12.262 13.344 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.684 -13.432 13.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.568 -12.726 15.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.194 -12.238 15.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.974 -11.104 15.406 1.00 0.00 H new ATOM 505 N TYR A 33 8.117 -9.513 12.467 1.00 0.00 N ATOM 506 CA TYR A 33 9.345 -9.046 13.100 1.00 0.00 C ATOM 507 C TYR A 33 10.066 -10.192 13.802 1.00 0.00 C ATOM 508 O TYR A 33 9.436 -11.140 14.271 1.00 0.00 O ATOM 509 CB TYR A 33 9.035 -7.933 14.102 1.00 0.00 C ATOM 510 CG TYR A 33 7.886 -8.256 15.031 1.00 0.00 C ATOM 511 CD1 TYR A 33 7.998 -9.264 15.980 1.00 0.00 C ATOM 512 CD2 TYR A 33 6.690 -7.554 14.958 1.00 0.00 C ATOM 513 CE1 TYR A 33 6.950 -9.564 16.830 1.00 0.00 C ATOM 514 CE2 TYR A 33 5.638 -7.846 15.804 1.00 0.00 C ATOM 515 CZ TYR A 33 5.773 -8.852 16.738 1.00 0.00 C ATOM 516 OH TYR A 33 4.727 -9.146 17.583 1.00 0.00 O ATOM 0 H TYR A 33 7.261 -9.182 12.912 1.00 0.00 H new ATOM 0 HA TYR A 33 9.999 -8.653 12.321 1.00 0.00 H new ATOM 0 HB2 TYR A 33 9.926 -7.732 14.696 1.00 0.00 H new ATOM 0 HB3 TYR A 33 8.804 -7.018 13.556 1.00 0.00 H new ATOM 0 HD1 TYR A 33 8.919 -9.823 16.055 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.581 -6.766 14.227 1.00 0.00 H new ATOM 0 HE1 TYR A 33 7.053 -10.352 17.562 1.00 0.00 H new ATOM 0 HE2 TYR A 33 4.715 -7.290 15.735 1.00 0.00 H new ATOM 0 HH TYR A 33 3.972 -8.552 17.388 1.00 0.00 H new