USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 206 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -166:sc= -0.0271 (180deg=-0.242) USER MOD Single : A 10 HIS : no HD1:sc= -1.72 K(o=-1.7,f=-3.4) USER MOD Single : A 12 LYS NZ :NH3+ 165:sc= -0.0617 (180deg=-0.329) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.317 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N CYS A 4 -6.247 3.874 -3.637 1.00 0.00 N ATOM 49 CA CYS A 4 -5.220 2.961 -3.148 1.00 0.00 C ATOM 50 C CYS A 4 -4.716 2.061 -4.273 1.00 0.00 C ATOM 51 O CYS A 4 -5.481 1.665 -5.153 1.00 0.00 O ATOM 52 CB CYS A 4 -5.775 2.109 -2.004 1.00 0.00 C ATOM 53 SG CYS A 4 -6.568 3.075 -0.676 1.00 0.00 S ATOM 0 HA CYS A 4 -4.382 3.553 -2.779 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.501 1.404 -2.409 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.963 1.521 -1.576 1.00 0.00 H new ATOM 58 N TYR A 5 -3.424 1.741 -4.240 1.00 0.00 N ATOM 59 CA TYR A 5 -2.819 0.890 -5.260 1.00 0.00 C ATOM 60 C TYR A 5 -2.185 -0.352 -4.639 1.00 0.00 C ATOM 61 O TYR A 5 -1.745 -0.330 -3.490 1.00 0.00 O ATOM 62 CB TYR A 5 -1.764 1.673 -6.045 1.00 0.00 C ATOM 63 CG TYR A 5 -2.302 2.920 -6.714 1.00 0.00 C ATOM 64 CD1 TYR A 5 -3.265 2.835 -7.712 1.00 0.00 C ATOM 65 CD2 TYR A 5 -1.846 4.180 -6.347 1.00 0.00 C ATOM 66 CE1 TYR A 5 -3.758 3.972 -8.327 1.00 0.00 C ATOM 67 CE2 TYR A 5 -2.335 5.321 -6.957 1.00 0.00 C ATOM 68 CZ TYR A 5 -3.289 5.211 -7.946 1.00 0.00 C ATOM 69 OH TYR A 5 -3.778 6.344 -8.554 1.00 0.00 O ATOM 0 H TYR A 5 -2.777 2.058 -3.518 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.609 0.568 -5.938 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -0.956 1.954 -5.369 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.332 1.022 -6.805 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -3.635 1.866 -8.012 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.098 4.270 -5.573 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.506 3.889 -9.101 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.971 6.293 -6.660 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.345 7.134 -8.170 1.00 0.00 H new ATOM 79 N CYS A 6 -2.145 -1.434 -5.412 1.00 0.00 N ATOM 80 CA CYS A 6 -1.565 -2.692 -4.950 1.00 0.00 C ATOM 81 C CYS A 6 -0.091 -2.793 -5.325 1.00 0.00 C ATOM 82 O CYS A 6 0.304 -2.435 -6.436 1.00 0.00 O ATOM 83 CB CYS A 6 -2.330 -3.876 -5.544 1.00 0.00 C ATOM 84 SG CYS A 6 -1.405 -5.445 -5.522 1.00 0.00 S ATOM 0 H CYS A 6 -2.509 -1.465 -6.364 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.645 -2.716 -3.863 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.261 -4.007 -4.992 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.601 -3.640 -6.573 1.00 0.00 H new ATOM 89 N ARG A 7 0.720 -3.286 -4.393 1.00 0.00 N ATOM 90 CA ARG A 7 2.150 -3.446 -4.628 1.00 0.00 C ATOM 91 C ARG A 7 2.662 -4.731 -3.985 1.00 0.00 C ATOM 92 O ARG A 7 1.968 -5.348 -3.176 1.00 0.00 O ATOM 93 CB ARG A 7 2.923 -2.241 -4.088 1.00 0.00 C ATOM 94 CG ARG A 7 2.618 -0.947 -4.826 1.00 0.00 C ATOM 95 CD ARG A 7 3.562 0.169 -4.411 1.00 0.00 C ATOM 96 NE ARG A 7 3.259 1.424 -5.095 1.00 0.00 N ATOM 97 CZ ARG A 7 4.186 2.289 -5.496 1.00 0.00 C ATOM 98 NH1 ARG A 7 5.470 2.038 -5.280 1.00 0.00 N ATOM 99 NH2 ARG A 7 3.830 3.408 -6.114 1.00 0.00 N ATOM 0 H ARG A 7 0.410 -3.582 -3.467 1.00 0.00 H new ATOM 0 HA ARG A 7 2.311 -3.509 -5.704 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.688 -2.112 -3.031 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.992 -2.445 -4.154 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.699 -1.112 -5.900 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.589 -0.647 -4.626 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.496 0.318 -3.333 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.589 -0.124 -4.630 1.00 0.00 H new ATOM 0 HE ARG A 7 2.281 1.650 -5.275 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.749 1.179 -4.805 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.179 2.703 -5.589 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.844 3.606 -6.282 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.543 4.070 -6.421 1.00 0.00 H new ATOM 113 N LYS A 8 3.878 -5.130 -4.347 1.00 0.00 N ATOM 114 CA LYS A 8 4.471 -6.348 -3.807 1.00 0.00 C ATOM 115 C LYS A 8 5.760 -6.045 -3.050 1.00 0.00 C ATOM 116 O LYS A 8 6.716 -5.516 -3.618 1.00 0.00 O ATOM 117 CB LYS A 8 4.753 -7.344 -4.933 1.00 0.00 C ATOM 118 CG LYS A 8 5.315 -8.670 -4.446 1.00 0.00 C ATOM 119 CD LYS A 8 5.649 -9.596 -5.605 1.00 0.00 C ATOM 120 CE LYS A 8 6.199 -10.926 -5.114 1.00 0.00 C ATOM 121 NZ LYS A 8 7.436 -10.751 -4.305 1.00 0.00 N ATOM 0 H LYS A 8 4.470 -4.629 -5.010 1.00 0.00 H new ATOM 0 HA LYS A 8 3.758 -6.786 -3.109 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.830 -7.530 -5.482 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.457 -6.896 -5.635 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.212 -8.490 -3.853 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.591 -9.154 -3.790 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.754 -9.769 -6.203 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.380 -9.117 -6.256 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.442 -11.433 -4.515 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.412 -11.568 -5.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.909 -11.670 -4.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.077 -10.090 -4.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.188 -10.370 -3.370 1.00 0.00 H new ATOM 135 N GLY A 9 5.778 -6.385 -1.766 1.00 0.00 N ATOM 136 CA GLY A 9 6.955 -6.152 -0.950 1.00 0.00 C ATOM 137 C GLY A 9 6.832 -4.920 -0.075 1.00 0.00 C ATOM 138 O GLY A 9 6.537 -5.024 1.115 1.00 0.00 O ATOM 0 H GLY A 9 4.996 -6.819 -1.275 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.132 -7.023 -0.319 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.825 -6.046 -1.598 1.00 0.00 H new ATOM 142 N HIS A 10 7.058 -3.751 -0.667 1.00 0.00 N ATOM 143 CA HIS A 10 6.982 -2.494 0.070 1.00 0.00 C ATOM 144 C HIS A 10 6.663 -1.335 -0.871 1.00 0.00 C ATOM 145 O HIS A 10 7.273 -1.202 -1.932 1.00 0.00 O ATOM 146 CB HIS A 10 8.308 -2.238 0.788 1.00 0.00 C ATOM 147 CG HIS A 10 8.181 -1.381 2.008 1.00 0.00 C ATOM 148 ND1 HIS A 10 7.773 -1.871 3.231 1.00 0.00 N ATOM 149 CD2 HIS A 10 8.423 -0.061 2.195 1.00 0.00 C ATOM 150 CE1 HIS A 10 7.769 -0.891 4.118 1.00 0.00 C ATOM 151 NE2 HIS A 10 8.159 0.216 3.513 1.00 0.00 N ATOM 0 H HIS A 10 7.295 -3.648 -1.654 1.00 0.00 H new ATOM 0 HA HIS A 10 6.181 -2.567 0.806 1.00 0.00 H new ATOM 0 HB2 HIS A 10 8.747 -3.195 1.072 1.00 0.00 H new ATOM 0 HB3 HIS A 10 9.001 -1.763 0.093 1.00 0.00 H new ATOM 0 HD2 HIS A 10 8.760 0.641 1.447 1.00 0.00 H new ATOM 0 HE1 HIS A 10 7.494 -0.980 5.159 1.00 0.00 H new ATOM 0 HE2 HIS A 10 8.250 1.131 3.955 1.00 0.00 H new ATOM 160 N CYS A 11 5.703 -0.499 -0.478 1.00 0.00 N ATOM 161 CA CYS A 11 5.312 0.646 -1.294 1.00 0.00 C ATOM 162 C CYS A 11 6.398 1.718 -1.275 1.00 0.00 C ATOM 163 O CYS A 11 7.353 1.632 -0.503 1.00 0.00 O ATOM 164 CB CYS A 11 3.980 1.227 -0.807 1.00 0.00 C ATOM 165 SG CYS A 11 3.262 2.484 -1.915 1.00 0.00 S ATOM 0 H CYS A 11 5.185 -0.593 0.396 1.00 0.00 H new ATOM 0 HA CYS A 11 5.184 0.303 -2.321 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.264 0.414 -0.687 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.128 1.669 0.178 1.00 0.00 H new ATOM 170 N LYS A 12 6.245 2.728 -2.123 1.00 0.00 N ATOM 171 CA LYS A 12 7.222 3.811 -2.210 1.00 0.00 C ATOM 172 C LYS A 12 7.145 4.732 -1.002 1.00 0.00 C ATOM 173 O LYS A 12 8.174 5.155 -0.472 1.00 0.00 O ATOM 174 CB LYS A 12 7.013 4.612 -3.499 1.00 0.00 C ATOM 175 CG LYS A 12 5.633 5.237 -3.616 1.00 0.00 C ATOM 176 CD LYS A 12 5.459 5.959 -4.942 1.00 0.00 C ATOM 177 CE LYS A 12 4.088 6.608 -5.046 1.00 0.00 C ATOM 178 NZ LYS A 12 3.853 7.590 -3.951 1.00 0.00 N ATOM 0 H LYS A 12 5.455 2.821 -2.761 1.00 0.00 H new ATOM 0 HA LYS A 12 8.215 3.362 -2.224 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.764 5.400 -3.552 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.178 3.956 -4.354 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.872 4.462 -3.520 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.479 5.938 -2.796 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.232 6.720 -5.048 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.592 5.253 -5.762 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.996 7.110 -6.009 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.318 5.837 -5.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.036 8.188 -4.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.662 7.082 -3.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.696 8.187 -3.833 1.00 0.00 H new ATOM 192 N ARG A 13 5.929 5.035 -0.563 1.00 0.00 N ATOM 193 CA ARG A 13 5.737 5.917 0.580 1.00 0.00 C ATOM 194 C ARG A 13 4.270 5.961 1.004 1.00 0.00 C ATOM 195 O ARG A 13 3.653 7.026 1.043 1.00 0.00 O ATOM 196 CB ARG A 13 6.232 7.322 0.239 1.00 0.00 C ATOM 197 CG ARG A 13 5.628 7.886 -1.036 1.00 0.00 C ATOM 198 CD ARG A 13 6.092 9.309 -1.290 1.00 0.00 C ATOM 199 NE ARG A 13 5.647 10.224 -0.241 1.00 0.00 N ATOM 200 CZ ARG A 13 6.308 11.323 0.110 1.00 0.00 C ATOM 201 NH1 ARG A 13 7.436 11.651 -0.506 1.00 0.00 N ATOM 202 NH2 ARG A 13 5.838 12.097 1.078 1.00 0.00 N ATOM 0 H ARG A 13 5.066 4.685 -0.979 1.00 0.00 H new ATOM 0 HA ARG A 13 6.315 5.525 1.417 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.001 7.991 1.068 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.317 7.302 0.139 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.905 7.256 -1.881 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.541 7.864 -0.965 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.180 9.330 -1.352 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.711 9.648 -2.253 1.00 0.00 H new ATOM 0 HE ARG A 13 4.780 10.007 0.250 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.800 11.059 -1.253 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.939 12.495 -0.233 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.970 11.849 1.553 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.344 12.940 1.348 1.00 0.00 H new ATOM 216 N GLY A 14 3.721 4.796 1.327 1.00 0.00 N ATOM 217 CA GLY A 14 2.334 4.717 1.746 1.00 0.00 C ATOM 218 C GLY A 14 1.897 3.292 2.012 1.00 0.00 C ATOM 219 O GLY A 14 0.743 2.934 1.775 1.00 0.00 O ATOM 0 H GLY A 14 4.213 3.903 1.306 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.194 5.312 2.648 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.698 5.152 0.975 1.00 0.00 H new ATOM 223 N GLU A 15 2.824 2.479 2.508 1.00 0.00 N ATOM 224 CA GLU A 15 2.538 1.080 2.805 1.00 0.00 C ATOM 225 C GLU A 15 1.415 0.969 3.828 1.00 0.00 C ATOM 226 O GLU A 15 1.310 1.793 4.737 1.00 0.00 O ATOM 227 CB GLU A 15 3.792 0.376 3.328 1.00 0.00 C ATOM 228 CG GLU A 15 5.068 0.776 2.604 1.00 0.00 C ATOM 229 CD GLU A 15 5.715 2.012 3.200 1.00 0.00 C ATOM 230 OE1 GLU A 15 6.157 1.945 4.366 1.00 0.00 O ATOM 231 OE2 GLU A 15 5.785 3.043 2.499 1.00 0.00 O ATOM 0 H GLU A 15 3.781 2.766 2.713 1.00 0.00 H new ATOM 0 HA GLU A 15 2.221 0.594 1.882 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.904 0.595 4.390 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.657 -0.702 3.237 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.776 -0.052 2.639 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.843 0.959 1.553 1.00 0.00 H new ATOM 238 N ARG A 16 0.579 -0.050 3.677 1.00 0.00 N ATOM 239 CA ARG A 16 -0.537 -0.255 4.590 1.00 0.00 C ATOM 240 C ARG A 16 -1.044 -1.693 4.529 1.00 0.00 C ATOM 241 O ARG A 16 -0.810 -2.411 3.553 1.00 0.00 O ATOM 242 CB ARG A 16 -1.674 0.712 4.253 1.00 0.00 C ATOM 243 CG ARG A 16 -2.661 0.922 5.391 1.00 0.00 C ATOM 244 CD ARG A 16 -2.072 1.797 6.486 1.00 0.00 C ATOM 245 NE ARG A 16 -1.146 1.061 7.341 1.00 0.00 N ATOM 246 CZ ARG A 16 -0.587 1.572 8.435 1.00 0.00 C ATOM 247 NH1 ARG A 16 -0.858 2.817 8.803 1.00 0.00 N ATOM 248 NH2 ARG A 16 0.242 0.835 9.160 1.00 0.00 N ATOM 0 H ARG A 16 0.652 -0.745 2.934 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.184 -0.061 5.603 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.248 1.675 3.972 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.212 0.336 3.383 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.570 1.383 5.005 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.946 -0.043 5.809 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.553 2.642 6.034 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.878 2.207 7.094 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.914 0.101 7.086 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.497 3.386 8.247 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -0.428 3.206 9.642 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.451 -0.123 8.879 1.00 0.00 H new ATOM 0 HH22 ARG A 16 0.671 1.226 9.999 1.00 0.00 H new ATOM 262 N VAL A 17 -1.737 -2.106 5.585 1.00 0.00 N ATOM 263 CA VAL A 17 -2.286 -3.451 5.663 1.00 0.00 C ATOM 264 C VAL A 17 -3.753 -3.405 6.081 1.00 0.00 C ATOM 265 O VAL A 17 -4.196 -4.168 6.941 1.00 0.00 O ATOM 266 CB VAL A 17 -1.494 -4.328 6.658 1.00 0.00 C ATOM 267 CG1 VAL A 17 -1.815 -5.802 6.455 1.00 0.00 C ATOM 268 CG2 VAL A 17 0.000 -4.081 6.518 1.00 0.00 C ATOM 0 H VAL A 17 -1.931 -1.525 6.400 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.204 -3.895 4.671 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.795 -4.051 7.668 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.246 -6.400 7.167 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.881 -5.967 6.613 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.549 -6.096 5.440 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.540 -4.708 7.227 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.316 -4.325 5.504 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.216 -3.032 6.723 1.00 0.00 H new ATOM 278 N ARG A 18 -4.503 -2.496 5.464 1.00 0.00 N ATOM 279 CA ARG A 18 -5.923 -2.347 5.759 1.00 0.00 C ATOM 280 C ARG A 18 -6.688 -3.513 5.154 1.00 0.00 C ATOM 281 O ARG A 18 -7.718 -3.943 5.673 1.00 0.00 O ATOM 282 CB ARG A 18 -6.452 -1.022 5.202 1.00 0.00 C ATOM 283 CG ARG A 18 -7.937 -0.807 5.443 1.00 0.00 C ATOM 284 CD ARG A 18 -8.421 0.489 4.812 1.00 0.00 C ATOM 285 NE ARG A 18 -9.858 0.680 4.985 1.00 0.00 N ATOM 286 CZ ARG A 18 -10.579 1.540 4.272 1.00 0.00 C ATOM 287 NH1 ARG A 18 -10.000 2.277 3.333 1.00 0.00 N ATOM 288 NH2 ARG A 18 -11.880 1.662 4.494 1.00 0.00 N ATOM 0 H ARG A 18 -4.150 -1.852 4.756 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.064 -2.342 6.840 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.897 -0.200 5.655 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.258 -0.985 4.130 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.499 -1.646 5.031 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.134 -0.787 6.515 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -7.888 1.329 5.256 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -8.181 0.486 3.749 1.00 0.00 H new ATOM 0 HE ARG A 18 -10.336 0.122 5.693 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.000 2.185 3.157 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -10.555 2.936 2.787 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -12.330 1.096 5.213 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -12.431 2.322 3.946 1.00 0.00 H new ATOM 302 N GLY A 19 -6.161 -4.010 4.045 1.00 0.00 N ATOM 303 CA GLY A 19 -6.759 -5.134 3.362 1.00 0.00 C ATOM 304 C GLY A 19 -5.701 -6.103 2.889 1.00 0.00 C ATOM 305 O GLY A 19 -4.955 -6.655 3.698 1.00 0.00 O ATOM 0 H GLY A 19 -5.317 -3.647 3.602 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.452 -5.644 4.031 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.340 -4.780 2.511 1.00 0.00 H new ATOM 309 N THR A 20 -5.628 -6.306 1.579 1.00 0.00 N ATOM 310 CA THR A 20 -4.637 -7.203 1.000 1.00 0.00 C ATOM 311 C THR A 20 -4.776 -7.264 -0.517 1.00 0.00 C ATOM 312 O THR A 20 -5.794 -6.852 -1.073 1.00 0.00 O ATOM 313 CB THR A 20 -4.750 -8.628 1.575 1.00 0.00 C ATOM 314 OG1 THR A 20 -3.838 -9.505 0.902 1.00 0.00 O ATOM 315 CG2 THR A 20 -6.170 -9.157 1.438 1.00 0.00 C ATOM 0 H THR A 20 -6.244 -5.861 0.898 1.00 0.00 H new ATOM 0 HA THR A 20 -3.659 -6.799 1.260 1.00 0.00 H new ATOM 0 HB THR A 20 -4.496 -8.589 2.634 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.916 -10.408 1.276 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.224 -10.164 1.851 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.855 -8.505 1.980 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.449 -9.181 0.385 1.00 0.00 H new ATOM 323 N CYS A 21 -3.747 -7.780 -1.180 1.00 0.00 N ATOM 324 CA CYS A 21 -3.753 -7.893 -2.633 1.00 0.00 C ATOM 325 C CYS A 21 -3.313 -9.287 -3.073 1.00 0.00 C ATOM 326 O CYS A 21 -3.494 -9.671 -4.228 1.00 0.00 O ATOM 327 CB CYS A 21 -2.835 -6.836 -3.245 1.00 0.00 C ATOM 328 SG CYS A 21 -2.811 -6.833 -5.067 1.00 0.00 S ATOM 0 H CYS A 21 -2.898 -8.127 -0.734 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.772 -7.729 -2.985 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.148 -5.852 -2.895 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.821 -6.996 -2.880 1.00 0.00 H new ATOM 333 N GLY A 22 -2.734 -10.038 -2.139 1.00 0.00 N ATOM 334 CA GLY A 22 -2.276 -11.382 -2.444 1.00 0.00 C ATOM 335 C GLY A 22 -1.681 -12.078 -1.235 1.00 0.00 C ATOM 336 O GLY A 22 -1.987 -11.726 -0.096 1.00 0.00 O ATOM 0 H GLY A 22 -2.574 -9.739 -1.177 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.111 -11.970 -2.824 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.530 -11.338 -3.238 1.00 0.00 H new ATOM 340 N ILE A 23 -0.828 -13.068 -1.483 1.00 0.00 N ATOM 341 CA ILE A 23 -0.190 -13.816 -0.404 1.00 0.00 C ATOM 342 C ILE A 23 0.805 -12.940 0.353 1.00 0.00 C ATOM 343 O ILE A 23 0.673 -12.734 1.559 1.00 0.00 O ATOM 344 CB ILE A 23 0.540 -15.064 -0.939 1.00 0.00 C ATOM 345 CG1 ILE A 23 -0.425 -15.938 -1.743 1.00 0.00 C ATOM 346 CG2 ILE A 23 1.148 -15.855 0.212 1.00 0.00 C ATOM 347 CD1 ILE A 23 0.245 -17.102 -2.443 1.00 0.00 C ATOM 0 H ILE A 23 -0.563 -13.371 -2.420 1.00 0.00 H new ATOM 0 HA ILE A 23 -0.981 -14.134 0.275 1.00 0.00 H new ATOM 0 HB ILE A 23 1.346 -14.743 -1.599 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -1.195 -16.322 -1.075 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.928 -15.319 -2.486 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.660 -16.733 -0.181 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.861 -15.228 0.748 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.358 -16.170 0.894 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.502 -17.675 -2.992 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.996 -16.725 -3.138 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.724 -17.744 -1.704 1.00 0.00 H new ATOM 359 N ARG A 24 1.798 -12.426 -0.368 1.00 0.00 N ATOM 360 CA ARG A 24 2.817 -11.571 0.230 1.00 0.00 C ATOM 361 C ARG A 24 2.642 -10.123 -0.218 1.00 0.00 C ATOM 362 O ARG A 24 3.438 -9.254 0.136 1.00 0.00 O ATOM 363 CB ARG A 24 4.220 -12.063 -0.141 1.00 0.00 C ATOM 364 CG ARG A 24 4.480 -12.099 -1.640 1.00 0.00 C ATOM 365 CD ARG A 24 3.987 -13.395 -2.265 1.00 0.00 C ATOM 366 NE ARG A 24 4.100 -13.378 -3.720 1.00 0.00 N ATOM 367 CZ ARG A 24 4.104 -14.472 -4.476 1.00 0.00 C ATOM 368 NH1 ARG A 24 4.012 -15.671 -3.913 1.00 0.00 N ATOM 369 NH2 ARG A 24 4.200 -14.369 -5.793 1.00 0.00 N ATOM 0 H ARG A 24 1.918 -12.587 -1.368 1.00 0.00 H new ATOM 0 HA ARG A 24 2.700 -11.619 1.313 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.959 -11.416 0.331 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.364 -13.063 0.268 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.983 -11.253 -2.116 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.548 -11.988 -1.827 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.562 -14.231 -1.867 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.947 -13.560 -1.984 1.00 0.00 H new ATOM 0 HE ARG A 24 4.181 -12.473 -4.184 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.938 -15.754 -2.899 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.015 -16.509 -4.494 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.271 -13.450 -6.229 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.203 -15.209 -6.371 1.00 0.00 H new ATOM 383 N PHE A 25 1.596 -9.873 -0.999 1.00 0.00 N ATOM 384 CA PHE A 25 1.317 -8.531 -1.495 1.00 0.00 C ATOM 385 C PHE A 25 0.731 -7.656 -0.392 1.00 0.00 C ATOM 386 O PHE A 25 0.075 -8.153 0.526 1.00 0.00 O ATOM 387 CB PHE A 25 0.351 -8.590 -2.682 1.00 0.00 C ATOM 388 CG PHE A 25 0.915 -9.288 -3.888 1.00 0.00 C ATOM 389 CD1 PHE A 25 0.995 -10.670 -3.933 1.00 0.00 C ATOM 390 CD2 PHE A 25 1.364 -8.559 -4.979 1.00 0.00 C ATOM 391 CE1 PHE A 25 1.512 -11.313 -5.042 1.00 0.00 C ATOM 392 CE2 PHE A 25 1.882 -9.196 -6.090 1.00 0.00 C ATOM 393 CZ PHE A 25 1.956 -10.576 -6.121 1.00 0.00 C ATOM 0 H PHE A 25 0.928 -10.582 -1.302 1.00 0.00 H new ATOM 0 HA PHE A 25 2.258 -8.091 -1.825 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -0.561 -9.100 -2.372 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.069 -7.574 -2.960 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.649 -11.252 -3.092 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.308 -7.481 -4.960 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.568 -12.391 -5.064 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.229 -8.617 -6.933 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.361 -11.077 -6.988 1.00 0.00 H new ATOM 403 N LEU A 26 0.972 -6.352 -0.486 1.00 0.00 N ATOM 404 CA LEU A 26 0.468 -5.409 0.505 1.00 0.00 C ATOM 405 C LEU A 26 -0.368 -4.326 -0.162 1.00 0.00 C ATOM 406 O LEU A 26 -0.340 -4.172 -1.385 1.00 0.00 O ATOM 407 CB LEU A 26 1.624 -4.770 1.283 1.00 0.00 C ATOM 408 CG LEU A 26 2.622 -5.751 1.899 1.00 0.00 C ATOM 409 CD1 LEU A 26 3.628 -6.225 0.860 1.00 0.00 C ATOM 410 CD2 LEU A 26 3.336 -5.112 3.081 1.00 0.00 C ATOM 0 H LEU A 26 1.513 -5.925 -1.238 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.162 -5.960 1.203 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.164 -4.101 0.613 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.207 -4.154 2.080 1.00 0.00 H new ATOM 0 HG LEU A 26 2.069 -6.620 2.257 1.00 0.00 H new ATOM 0 HD11 LEU A 26 4.327 -6.922 1.322 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.102 -6.724 0.046 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.176 -5.369 0.467 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.043 -5.824 3.507 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.873 -4.225 2.745 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.605 -4.829 3.838 1.00 0.00 H new ATOM 422 N TYR A 27 -1.106 -3.573 0.647 1.00 0.00 N ATOM 423 CA TYR A 27 -1.958 -2.515 0.126 1.00 0.00 C ATOM 424 C TYR A 27 -1.392 -1.136 0.444 1.00 0.00 C ATOM 425 O TYR A 27 -1.159 -0.798 1.604 1.00 0.00 O ATOM 426 CB TYR A 27 -3.371 -2.653 0.692 1.00 0.00 C ATOM 427 CG TYR A 27 -4.440 -2.587 -0.370 1.00 0.00 C ATOM 428 CD1 TYR A 27 -4.589 -3.619 -1.286 1.00 0.00 C ATOM 429 CD2 TYR A 27 -5.289 -1.494 -0.464 1.00 0.00 C ATOM 430 CE1 TYR A 27 -5.561 -3.564 -2.268 1.00 0.00 C ATOM 431 CE2 TYR A 27 -6.263 -1.431 -1.443 1.00 0.00 C ATOM 432 CZ TYR A 27 -6.395 -2.467 -2.342 1.00 0.00 C ATOM 433 OH TYR A 27 -7.364 -2.409 -3.318 1.00 0.00 O ATOM 0 H TYR A 27 -1.130 -3.676 1.661 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.996 -2.616 -0.959 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.453 -3.601 1.223 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.543 -1.862 1.422 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -3.936 -4.478 -1.231 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.188 -0.680 0.238 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.667 -4.375 -2.973 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -6.917 -0.574 -1.503 1.00 0.00 H new ATOM 0 HH TYR A 27 -7.866 -1.572 -3.231 1.00 0.00 H new ATOM 443 N CYS A 28 -1.181 -0.344 -0.600 1.00 0.00 N ATOM 444 CA CYS A 28 -0.646 1.003 -0.446 1.00 0.00 C ATOM 445 C CYS A 28 -1.717 2.038 -0.771 1.00 0.00 C ATOM 446 O CYS A 28 -2.644 1.760 -1.531 1.00 0.00 O ATOM 447 CB CYS A 28 0.570 1.197 -1.358 1.00 0.00 C ATOM 448 SG CYS A 28 1.404 2.804 -1.160 1.00 0.00 S ATOM 0 H CYS A 28 -1.373 -0.612 -1.565 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.333 1.137 0.589 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.288 0.401 -1.161 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.253 1.091 -2.395 1.00 0.00 H new ATOM 453 N CYS A 29 -1.590 3.229 -0.195 1.00 0.00 N ATOM 454 CA CYS A 29 -2.563 4.289 -0.432 1.00 0.00 C ATOM 455 C CYS A 29 -2.010 5.650 0.000 1.00 0.00 C ATOM 456 O CYS A 29 -1.430 5.775 1.078 1.00 0.00 O ATOM 457 CB CYS A 29 -3.856 3.988 0.327 1.00 0.00 C ATOM 458 SG CYS A 29 -5.351 4.686 -0.444 1.00 0.00 S ATOM 0 H CYS A 29 -0.829 3.483 0.435 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.771 4.329 -1.501 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.973 2.907 0.409 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.768 4.377 1.341 1.00 0.00 H new