USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.754 K(o=-0.75,f=-3.2!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 27:sc= 0.103 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N CYS A 4 -5.967 3.921 -3.202 1.00 0.00 N ATOM 49 CA CYS A 4 -4.996 2.906 -2.808 1.00 0.00 C ATOM 50 C CYS A 4 -4.840 1.858 -3.907 1.00 0.00 C ATOM 51 O CYS A 4 -5.809 1.498 -4.574 1.00 0.00 O ATOM 52 CB CYS A 4 -5.435 2.233 -1.506 1.00 0.00 C ATOM 53 SG CYS A 4 -6.212 3.363 -0.304 1.00 0.00 S ATOM 0 HA CYS A 4 -4.034 3.393 -2.651 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.137 1.434 -1.742 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.567 1.767 -1.040 1.00 0.00 H new ATOM 58 N TYR A 5 -3.616 1.369 -4.088 1.00 0.00 N ATOM 59 CA TYR A 5 -3.338 0.365 -5.111 1.00 0.00 C ATOM 60 C TYR A 5 -2.645 -0.856 -4.512 1.00 0.00 C ATOM 61 O TYR A 5 -2.213 -0.836 -3.359 1.00 0.00 O ATOM 62 CB TYR A 5 -2.469 0.968 -6.216 1.00 0.00 C ATOM 63 CG TYR A 5 -3.079 2.189 -6.867 1.00 0.00 C ATOM 64 CD1 TYR A 5 -3.993 2.063 -7.906 1.00 0.00 C ATOM 65 CD2 TYR A 5 -2.743 3.469 -6.441 1.00 0.00 C ATOM 66 CE1 TYR A 5 -4.554 3.177 -8.502 1.00 0.00 C ATOM 67 CE2 TYR A 5 -3.301 4.587 -7.031 1.00 0.00 C ATOM 68 CZ TYR A 5 -4.205 4.436 -8.061 1.00 0.00 C ATOM 69 OH TYR A 5 -4.762 5.547 -8.652 1.00 0.00 O ATOM 0 H TYR A 5 -2.803 1.651 -3.541 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.289 0.043 -5.535 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -1.499 1.236 -5.798 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.289 0.211 -6.979 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.270 1.079 -8.254 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.034 3.592 -5.636 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -5.262 3.062 -9.309 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.030 5.574 -6.687 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.411 6.356 -8.224 1.00 0.00 H new ATOM 79 N CYS A 6 -2.544 -1.919 -5.307 1.00 0.00 N ATOM 80 CA CYS A 6 -1.905 -3.155 -4.864 1.00 0.00 C ATOM 81 C CYS A 6 -0.451 -3.211 -5.323 1.00 0.00 C ATOM 82 O CYS A 6 -0.146 -2.921 -6.480 1.00 0.00 O ATOM 83 CB CYS A 6 -2.661 -4.370 -5.411 1.00 0.00 C ATOM 84 SG CYS A 6 -4.419 -4.437 -4.935 1.00 0.00 S ATOM 0 H CYS A 6 -2.898 -1.949 -6.263 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.930 -3.174 -3.774 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.591 -4.367 -6.499 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.168 -5.277 -5.062 1.00 0.00 H new ATOM 89 N ARG A 7 0.441 -3.589 -4.411 1.00 0.00 N ATOM 90 CA ARG A 7 1.862 -3.683 -4.729 1.00 0.00 C ATOM 91 C ARG A 7 2.487 -4.916 -4.084 1.00 0.00 C ATOM 92 O ARG A 7 1.822 -5.653 -3.355 1.00 0.00 O ATOM 93 CB ARG A 7 2.598 -2.425 -4.265 1.00 0.00 C ATOM 94 CG ARG A 7 2.222 -1.176 -5.045 1.00 0.00 C ATOM 95 CD ARG A 7 3.128 -0.007 -4.692 1.00 0.00 C ATOM 96 NE ARG A 7 2.780 1.200 -5.439 1.00 0.00 N ATOM 97 CZ ARG A 7 3.614 1.833 -6.261 1.00 0.00 C ATOM 98 NH1 ARG A 7 4.846 1.376 -6.453 1.00 0.00 N ATOM 99 NH2 ARG A 7 3.214 2.924 -6.899 1.00 0.00 N ATOM 0 H ARG A 7 0.206 -3.834 -3.449 1.00 0.00 H new ATOM 0 HA ARG A 7 1.957 -3.773 -5.811 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.387 -2.260 -3.208 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.672 -2.589 -4.354 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.288 -1.379 -6.114 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.186 -0.912 -4.834 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.059 0.195 -3.623 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.164 -0.276 -4.899 1.00 0.00 H new ATOM 0 HE ARG A 7 1.841 1.581 -5.323 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.159 0.534 -5.969 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.479 1.867 -7.084 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.268 3.278 -6.760 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.853 3.409 -7.529 1.00 0.00 H new ATOM 113 N LYS A 8 3.770 -5.133 -4.358 1.00 0.00 N ATOM 114 CA LYS A 8 4.490 -6.277 -3.809 1.00 0.00 C ATOM 115 C LYS A 8 5.748 -5.827 -3.074 1.00 0.00 C ATOM 116 O LYS A 8 6.445 -4.915 -3.519 1.00 0.00 O ATOM 117 CB LYS A 8 4.861 -7.254 -4.929 1.00 0.00 C ATOM 118 CG LYS A 8 5.584 -8.498 -4.439 1.00 0.00 C ATOM 119 CD LYS A 8 5.882 -9.452 -5.585 1.00 0.00 C ATOM 120 CE LYS A 8 6.590 -10.705 -5.097 1.00 0.00 C ATOM 121 NZ LYS A 8 6.825 -11.675 -6.203 1.00 0.00 N ATOM 0 H LYS A 8 4.333 -4.530 -4.958 1.00 0.00 H new ATOM 0 HA LYS A 8 3.836 -6.780 -3.096 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.953 -7.554 -5.453 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.492 -6.740 -5.654 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.515 -8.211 -3.950 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.974 -9.004 -3.691 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.952 -9.728 -6.081 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.501 -8.949 -6.327 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.543 -10.431 -4.645 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.993 -11.180 -4.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.310 -12.516 -5.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.914 -11.956 -6.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.416 -11.231 -6.935 1.00 0.00 H new ATOM 135 N GLY A 9 6.033 -6.473 -1.948 1.00 0.00 N ATOM 136 CA GLY A 9 7.206 -6.127 -1.168 1.00 0.00 C ATOM 137 C GLY A 9 7.029 -4.834 -0.397 1.00 0.00 C ATOM 138 O GLY A 9 6.527 -4.837 0.727 1.00 0.00 O ATOM 0 H GLY A 9 5.471 -7.231 -1.562 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.426 -6.935 -0.470 1.00 0.00 H new ATOM 0 HA3 GLY A 9 8.066 -6.036 -1.832 1.00 0.00 H new ATOM 142 N HIS A 10 7.442 -3.727 -1.003 1.00 0.00 N ATOM 143 CA HIS A 10 7.328 -2.419 -0.370 1.00 0.00 C ATOM 144 C HIS A 10 6.573 -1.442 -1.266 1.00 0.00 C ATOM 145 O HIS A 10 6.345 -1.716 -2.445 1.00 0.00 O ATOM 146 CB HIS A 10 8.716 -1.866 -0.045 1.00 0.00 C ATOM 147 CG HIS A 10 9.644 -1.881 -1.215 1.00 0.00 C ATOM 148 ND1 HIS A 10 9.233 -1.586 -2.495 1.00 0.00 N ATOM 149 CD2 HIS A 10 10.963 -2.172 -1.302 1.00 0.00 C ATOM 150 CE1 HIS A 10 10.254 -1.695 -3.318 1.00 0.00 C ATOM 151 NE2 HIS A 10 11.319 -2.049 -2.622 1.00 0.00 N ATOM 0 H HIS A 10 7.859 -3.709 -1.933 1.00 0.00 H new ATOM 0 HA HIS A 10 6.766 -2.539 0.556 1.00 0.00 H new ATOM 0 HB2 HIS A 10 8.617 -0.843 0.319 1.00 0.00 H new ATOM 0 HB3 HIS A 10 9.153 -2.451 0.764 1.00 0.00 H new ATOM 0 HD2 HIS A 10 11.614 -2.449 -0.486 1.00 0.00 H new ATOM 0 HE1 HIS A 10 10.226 -1.524 -4.384 1.00 0.00 H new ATOM 0 HE2 HIS A 10 12.252 -2.205 -3.003 1.00 0.00 H new ATOM 160 N CYS A 11 6.184 -0.305 -0.697 1.00 0.00 N ATOM 161 CA CYS A 11 5.454 0.714 -1.443 1.00 0.00 C ATOM 162 C CYS A 11 6.356 1.902 -1.752 1.00 0.00 C ATOM 163 O CYS A 11 7.562 1.862 -1.504 1.00 0.00 O ATOM 164 CB CYS A 11 4.235 1.185 -0.648 1.00 0.00 C ATOM 165 SG CYS A 11 3.219 -0.165 0.032 1.00 0.00 S ATOM 0 H CYS A 11 6.362 -0.066 0.279 1.00 0.00 H new ATOM 0 HA CYS A 11 5.119 0.273 -2.382 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.573 1.819 0.172 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.612 1.804 -1.293 1.00 0.00 H new ATOM 170 N LYS A 12 5.764 2.961 -2.292 1.00 0.00 N ATOM 171 CA LYS A 12 6.510 4.167 -2.628 1.00 0.00 C ATOM 172 C LYS A 12 6.300 5.240 -1.571 1.00 0.00 C ATOM 173 O LYS A 12 7.141 6.123 -1.395 1.00 0.00 O ATOM 174 CB LYS A 12 6.092 4.693 -4.004 1.00 0.00 C ATOM 175 CG LYS A 12 4.596 4.936 -4.137 1.00 0.00 C ATOM 176 CD LYS A 12 4.251 5.582 -5.471 1.00 0.00 C ATOM 177 CE LYS A 12 4.728 7.025 -5.532 1.00 0.00 C ATOM 178 NZ LYS A 12 4.367 7.675 -6.823 1.00 0.00 N ATOM 0 H LYS A 12 4.768 3.008 -2.507 1.00 0.00 H new ATOM 0 HA LYS A 12 7.569 3.913 -2.659 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.622 5.625 -4.203 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.404 3.979 -4.766 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.063 3.990 -4.041 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.257 5.577 -3.323 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.707 5.013 -6.281 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.172 5.547 -5.625 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.290 7.587 -4.707 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.810 7.056 -5.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.710 8.657 -6.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.806 7.154 -7.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.333 7.669 -6.938 1.00 0.00 H new ATOM 192 N ARG A 13 5.177 5.151 -0.867 1.00 0.00 N ATOM 193 CA ARG A 13 4.850 6.113 0.175 1.00 0.00 C ATOM 194 C ARG A 13 3.538 5.745 0.863 1.00 0.00 C ATOM 195 O ARG A 13 2.463 5.839 0.269 1.00 0.00 O ATOM 196 CB ARG A 13 4.764 7.521 -0.417 1.00 0.00 C ATOM 197 CG ARG A 13 3.809 7.633 -1.593 1.00 0.00 C ATOM 198 CD ARG A 13 3.901 8.993 -2.261 1.00 0.00 C ATOM 199 NE ARG A 13 5.269 9.320 -2.655 1.00 0.00 N ATOM 200 CZ ARG A 13 5.617 10.466 -3.230 1.00 0.00 C ATOM 201 NH1 ARG A 13 4.701 11.394 -3.473 1.00 0.00 N ATOM 202 NH2 ARG A 13 6.882 10.689 -3.559 1.00 0.00 N ATOM 0 H ARG A 13 4.478 4.421 -1.001 1.00 0.00 H new ATOM 0 HA ARG A 13 5.643 6.092 0.923 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.449 8.214 0.363 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.758 7.832 -0.737 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.035 6.854 -2.321 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.788 7.464 -1.251 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.257 9.009 -3.140 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.528 9.757 -1.579 1.00 0.00 H new ATOM 0 HE ARG A 13 5.999 8.629 -2.479 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.727 11.228 -3.218 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.970 12.273 -3.915 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.591 9.980 -3.371 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.147 11.570 -4.000 1.00 0.00 H new ATOM 216 N GLY A 14 3.634 5.317 2.118 1.00 0.00 N ATOM 217 CA GLY A 14 2.448 4.943 2.865 1.00 0.00 C ATOM 218 C GLY A 14 2.170 3.453 2.812 1.00 0.00 C ATOM 219 O GLY A 14 1.107 3.029 2.354 1.00 0.00 O ATOM 0 H GLY A 14 4.511 5.223 2.630 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.566 5.250 3.904 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.588 5.483 2.469 1.00 0.00 H new ATOM 223 N GLU A 15 3.127 2.656 3.279 1.00 0.00 N ATOM 224 CA GLU A 15 2.974 1.204 3.290 1.00 0.00 C ATOM 225 C GLU A 15 1.940 0.795 4.332 1.00 0.00 C ATOM 226 O GLU A 15 2.051 1.163 5.503 1.00 0.00 O ATOM 227 CB GLU A 15 4.314 0.525 3.590 1.00 0.00 C ATOM 228 CG GLU A 15 5.427 0.905 2.627 1.00 0.00 C ATOM 229 CD GLU A 15 5.995 2.286 2.899 1.00 0.00 C ATOM 230 OE1 GLU A 15 6.829 2.413 3.820 1.00 0.00 O ATOM 231 OE2 GLU A 15 5.606 3.238 2.190 1.00 0.00 O ATOM 0 H GLU A 15 4.015 2.990 3.654 1.00 0.00 H new ATOM 0 HA GLU A 15 2.634 0.885 2.305 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.621 0.782 4.604 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.176 -0.556 3.562 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.227 0.168 2.695 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.046 0.868 1.606 1.00 0.00 H new ATOM 238 N ARG A 16 0.935 0.037 3.907 1.00 0.00 N ATOM 239 CA ARG A 16 -0.120 -0.398 4.817 1.00 0.00 C ATOM 240 C ARG A 16 -0.537 -1.842 4.553 1.00 0.00 C ATOM 241 O ARG A 16 -0.299 -2.392 3.474 1.00 0.00 O ATOM 242 CB ARG A 16 -1.336 0.521 4.687 1.00 0.00 C ATOM 243 CG ARG A 16 -1.032 1.981 4.986 1.00 0.00 C ATOM 244 CD ARG A 16 -2.224 2.871 4.676 1.00 0.00 C ATOM 245 NE ARG A 16 -1.952 4.276 4.970 1.00 0.00 N ATOM 246 CZ ARG A 16 -2.829 5.255 4.766 1.00 0.00 C ATOM 247 NH1 ARG A 16 -4.029 4.982 4.269 1.00 0.00 N ATOM 248 NH2 ARG A 16 -2.507 6.507 5.060 1.00 0.00 N ATOM 0 H ARG A 16 0.828 -0.287 2.946 1.00 0.00 H new ATOM 0 HA ARG A 16 0.277 -0.343 5.831 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.734 0.441 3.675 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.116 0.175 5.365 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.758 2.090 6.035 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.173 2.303 4.398 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.490 2.766 3.624 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.084 2.539 5.257 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.039 4.520 5.353 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.280 4.020 4.043 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.700 5.734 4.113 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -1.586 6.720 5.443 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.180 7.257 4.903 1.00 0.00 H new ATOM 262 N VAL A 17 -1.164 -2.450 5.553 1.00 0.00 N ATOM 263 CA VAL A 17 -1.630 -3.824 5.447 1.00 0.00 C ATOM 264 C VAL A 17 -3.049 -3.950 6.000 1.00 0.00 C ATOM 265 O VAL A 17 -3.411 -4.944 6.630 1.00 0.00 O ATOM 266 CB VAL A 17 -0.674 -4.790 6.180 1.00 0.00 C ATOM 267 CG1 VAL A 17 -0.730 -4.579 7.686 1.00 0.00 C ATOM 268 CG2 VAL A 17 -0.977 -6.238 5.816 1.00 0.00 C ATOM 0 H VAL A 17 -1.361 -2.008 6.451 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.643 -4.098 4.392 1.00 0.00 H new ATOM 0 HB VAL A 17 0.342 -4.569 5.852 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.047 -5.273 8.176 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.438 -3.555 7.921 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.745 -4.758 8.041 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.290 -6.898 6.346 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.002 -6.478 6.100 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.857 -6.376 4.741 1.00 0.00 H new ATOM 278 N ARG A 18 -3.853 -2.927 5.742 1.00 0.00 N ATOM 279 CA ARG A 18 -5.236 -2.901 6.204 1.00 0.00 C ATOM 280 C ARG A 18 -6.065 -3.934 5.451 1.00 0.00 C ATOM 281 O ARG A 18 -6.901 -4.625 6.035 1.00 0.00 O ATOM 282 CB ARG A 18 -5.838 -1.507 6.006 1.00 0.00 C ATOM 283 CG ARG A 18 -7.191 -1.324 6.674 1.00 0.00 C ATOM 284 CD ARG A 18 -7.062 -1.244 8.188 1.00 0.00 C ATOM 285 NE ARG A 18 -6.244 -0.110 8.609 1.00 0.00 N ATOM 286 CZ ARG A 18 -5.999 0.192 9.881 1.00 0.00 C ATOM 287 NH1 ARG A 18 -6.506 -0.553 10.854 1.00 0.00 N ATOM 288 NH2 ARG A 18 -5.245 1.241 10.180 1.00 0.00 N ATOM 0 H ARG A 18 -3.571 -2.101 5.214 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.249 -3.143 7.267 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.145 -0.763 6.399 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.941 -1.314 4.938 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -7.662 -0.415 6.300 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.844 -2.155 6.407 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -8.054 -1.160 8.632 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.622 -2.168 8.563 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.837 0.484 7.887 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.086 -1.361 10.628 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.316 -0.318 11.828 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.853 1.816 9.435 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.057 1.473 11.155 1.00 0.00 H new ATOM 302 N GLY A 19 -5.821 -4.029 4.149 1.00 0.00 N ATOM 303 CA GLY A 19 -6.537 -4.979 3.321 1.00 0.00 C ATOM 304 C GLY A 19 -5.628 -5.653 2.315 1.00 0.00 C ATOM 305 O GLY A 19 -5.520 -5.207 1.172 1.00 0.00 O ATOM 0 H GLY A 19 -5.136 -3.461 3.651 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.000 -5.735 3.955 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.343 -4.467 2.795 1.00 0.00 H new ATOM 309 N THR A 20 -4.968 -6.727 2.744 1.00 0.00 N ATOM 310 CA THR A 20 -4.053 -7.466 1.879 1.00 0.00 C ATOM 311 C THR A 20 -4.675 -7.739 0.515 1.00 0.00 C ATOM 312 O THR A 20 -5.797 -8.237 0.420 1.00 0.00 O ATOM 313 CB THR A 20 -3.633 -8.804 2.515 1.00 0.00 C ATOM 314 OG1 THR A 20 -4.794 -9.576 2.847 1.00 0.00 O ATOM 315 CG2 THR A 20 -2.795 -8.573 3.763 1.00 0.00 C ATOM 0 H THR A 20 -5.051 -7.105 3.688 1.00 0.00 H new ATOM 0 HA THR A 20 -3.171 -6.839 1.751 1.00 0.00 H new ATOM 0 HB THR A 20 -3.030 -9.351 1.790 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.534 -9.324 2.256 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.511 -9.533 4.193 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.897 -8.014 3.500 1.00 0.00 H new ATOM 0 HG23 THR A 20 -3.375 -8.006 4.491 1.00 0.00 H new ATOM 323 N CYS A 21 -3.934 -7.412 -0.538 1.00 0.00 N ATOM 324 CA CYS A 21 -4.406 -7.615 -1.901 1.00 0.00 C ATOM 325 C CYS A 21 -3.997 -8.990 -2.419 1.00 0.00 C ATOM 326 O CYS A 21 -4.397 -9.398 -3.510 1.00 0.00 O ATOM 327 CB CYS A 21 -3.849 -6.522 -2.815 1.00 0.00 C ATOM 328 SG CYS A 21 -4.701 -6.380 -4.418 1.00 0.00 S ATOM 0 H CYS A 21 -3.001 -7.004 -0.472 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.495 -7.561 -1.899 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.912 -5.565 -2.297 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.792 -6.719 -2.995 1.00 0.00 H new ATOM 333 N GLY A 22 -3.197 -9.699 -1.628 1.00 0.00 N ATOM 334 CA GLY A 22 -2.744 -11.021 -2.020 1.00 0.00 C ATOM 335 C GLY A 22 -2.005 -11.735 -0.905 1.00 0.00 C ATOM 336 O GLY A 22 -2.061 -11.317 0.252 1.00 0.00 O ATOM 0 H GLY A 22 -2.854 -9.381 -0.722 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.602 -11.620 -2.325 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.090 -10.935 -2.888 1.00 0.00 H new ATOM 340 N ILE A 23 -1.312 -12.815 -1.252 1.00 0.00 N ATOM 341 CA ILE A 23 -0.557 -13.587 -0.271 1.00 0.00 C ATOM 342 C ILE A 23 0.739 -12.876 0.105 1.00 0.00 C ATOM 343 O ILE A 23 1.021 -12.660 1.283 1.00 0.00 O ATOM 344 CB ILE A 23 -0.223 -14.997 -0.798 1.00 0.00 C ATOM 345 CG1 ILE A 23 -1.507 -15.738 -1.182 1.00 0.00 C ATOM 346 CG2 ILE A 23 0.559 -15.781 0.246 1.00 0.00 C ATOM 347 CD1 ILE A 23 -1.260 -17.066 -1.865 1.00 0.00 C ATOM 0 H ILE A 23 -1.258 -13.175 -2.205 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.189 -13.680 0.613 1.00 0.00 H new ATOM 0 HB ILE A 23 0.398 -14.900 -1.689 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.102 -15.906 -0.284 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -2.099 -15.104 -1.842 1.00 0.00 H new ATOM 0 HG21 ILE A 23 0.787 -16.774 -0.141 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.488 -15.258 0.474 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -0.037 -15.873 1.154 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -2.214 -17.533 -2.108 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.692 -16.904 -2.781 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -0.695 -17.718 -1.199 1.00 0.00 H new ATOM 359 N ARG A 24 1.524 -12.517 -0.906 1.00 0.00 N ATOM 360 CA ARG A 24 2.790 -11.829 -0.685 1.00 0.00 C ATOM 361 C ARG A 24 2.653 -10.340 -0.979 1.00 0.00 C ATOM 362 O ARG A 24 3.582 -9.563 -0.754 1.00 0.00 O ATOM 363 CB ARG A 24 3.894 -12.434 -1.558 1.00 0.00 C ATOM 364 CG ARG A 24 3.676 -12.241 -3.052 1.00 0.00 C ATOM 365 CD ARG A 24 2.760 -13.308 -3.630 1.00 0.00 C ATOM 366 NE ARG A 24 3.352 -14.639 -3.549 1.00 0.00 N ATOM 367 CZ ARG A 24 2.686 -15.760 -3.807 1.00 0.00 C ATOM 368 NH1 ARG A 24 1.406 -15.711 -4.151 1.00 0.00 N ATOM 369 NH2 ARG A 24 3.299 -16.932 -3.720 1.00 0.00 N ATOM 0 H ARG A 24 1.305 -12.692 -1.887 1.00 0.00 H new ATOM 0 HA ARG A 24 3.062 -11.955 0.363 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.849 -11.988 -1.280 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.967 -13.501 -1.346 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.246 -11.256 -3.233 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.637 -12.269 -3.566 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.811 -13.300 -3.094 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.540 -13.072 -4.671 1.00 0.00 H new ATOM 0 HE ARG A 24 4.333 -14.714 -3.279 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.930 -14.811 -4.218 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.898 -16.573 -4.348 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.283 -16.974 -3.455 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.787 -17.791 -3.918 1.00 0.00 H new ATOM 383 N PHE A 25 1.489 -9.949 -1.487 1.00 0.00 N ATOM 384 CA PHE A 25 1.226 -8.553 -1.816 1.00 0.00 C ATOM 385 C PHE A 25 0.750 -7.779 -0.592 1.00 0.00 C ATOM 386 O PHE A 25 0.519 -8.355 0.472 1.00 0.00 O ATOM 387 CB PHE A 25 0.181 -8.459 -2.930 1.00 0.00 C ATOM 388 CG PHE A 25 0.650 -9.015 -4.244 1.00 0.00 C ATOM 389 CD1 PHE A 25 0.560 -10.372 -4.511 1.00 0.00 C ATOM 390 CD2 PHE A 25 1.181 -8.179 -5.214 1.00 0.00 C ATOM 391 CE1 PHE A 25 0.990 -10.886 -5.720 1.00 0.00 C ATOM 392 CE2 PHE A 25 1.612 -8.687 -6.425 1.00 0.00 C ATOM 393 CZ PHE A 25 1.517 -10.042 -6.678 1.00 0.00 C ATOM 0 H PHE A 25 0.712 -10.581 -1.680 1.00 0.00 H new ATOM 0 HA PHE A 25 2.160 -8.108 -2.160 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -0.718 -8.992 -2.620 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.099 -7.415 -3.066 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.149 -11.036 -3.765 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.259 -7.119 -5.021 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.914 -11.946 -5.915 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.023 -8.025 -7.173 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.854 -10.441 -7.623 1.00 0.00 H new ATOM 403 N LEU A 26 0.606 -6.469 -0.756 1.00 0.00 N ATOM 404 CA LEU A 26 0.156 -5.600 0.324 1.00 0.00 C ATOM 405 C LEU A 26 -0.653 -4.437 -0.229 1.00 0.00 C ATOM 406 O LEU A 26 -0.818 -4.309 -1.444 1.00 0.00 O ATOM 407 CB LEU A 26 1.348 -5.072 1.128 1.00 0.00 C ATOM 408 CG LEU A 26 2.371 -4.258 0.331 1.00 0.00 C ATOM 409 CD1 LEU A 26 3.209 -3.401 1.267 1.00 0.00 C ATOM 410 CD2 LEU A 26 3.266 -5.174 -0.491 1.00 0.00 C ATOM 0 H LEU A 26 0.796 -5.983 -1.633 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.479 -6.187 0.987 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.970 -4.452 1.941 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.860 -5.919 1.585 1.00 0.00 H new ATOM 0 HG LEU A 26 1.830 -3.604 -0.353 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.932 -2.828 0.686 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.559 -2.718 1.814 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.737 -4.042 1.973 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.985 -4.575 -1.049 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.799 -5.854 0.173 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.656 -5.750 -1.187 1.00 0.00 H new ATOM 422 N TYR A 27 -1.147 -3.583 0.661 1.00 0.00 N ATOM 423 CA TYR A 27 -1.948 -2.443 0.243 1.00 0.00 C ATOM 424 C TYR A 27 -1.205 -1.134 0.473 1.00 0.00 C ATOM 425 O TYR A 27 -0.815 -0.814 1.594 1.00 0.00 O ATOM 426 CB TYR A 27 -3.285 -2.438 0.981 1.00 0.00 C ATOM 427 CG TYR A 27 -4.464 -2.239 0.060 1.00 0.00 C ATOM 428 CD1 TYR A 27 -4.705 -3.124 -0.982 1.00 0.00 C ATOM 429 CD2 TYR A 27 -5.330 -1.166 0.223 1.00 0.00 C ATOM 430 CE1 TYR A 27 -5.776 -2.947 -1.835 1.00 0.00 C ATOM 431 CE2 TYR A 27 -6.404 -0.981 -0.627 1.00 0.00 C ATOM 432 CZ TYR A 27 -6.622 -1.875 -1.654 1.00 0.00 C ATOM 433 OH TYR A 27 -7.690 -1.694 -2.503 1.00 0.00 O ATOM 0 H TYR A 27 -1.007 -3.659 1.669 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.137 -2.535 -0.826 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.403 -3.381 1.515 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.278 -1.646 1.730 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.044 -3.965 -1.128 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.162 -0.465 1.027 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.950 -3.646 -2.640 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -7.069 -0.141 -0.488 1.00 0.00 H new ATOM 0 HH TYR A 27 -8.187 -0.892 -2.237 1.00 0.00 H new ATOM 443 N CYS A 28 -1.021 -0.378 -0.602 1.00 0.00 N ATOM 444 CA CYS A 28 -0.314 0.895 -0.530 1.00 0.00 C ATOM 445 C CYS A 28 -1.264 2.052 -0.814 1.00 0.00 C ATOM 446 O CYS A 28 -2.009 2.029 -1.792 1.00 0.00 O ATOM 447 CB CYS A 28 0.845 0.908 -1.529 1.00 0.00 C ATOM 448 SG CYS A 28 1.901 -0.574 -1.454 1.00 0.00 S ATOM 0 H CYS A 28 -1.352 -0.624 -1.535 1.00 0.00 H new ATOM 0 HA CYS A 28 0.084 1.014 0.478 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.442 1.004 -2.537 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.459 1.790 -1.346 1.00 0.00 H new ATOM 453 N CYS A 29 -1.235 3.063 0.049 1.00 0.00 N ATOM 454 CA CYS A 29 -2.104 4.221 -0.113 1.00 0.00 C ATOM 455 C CYS A 29 -1.409 5.497 0.370 1.00 0.00 C ATOM 456 O CYS A 29 -0.654 5.465 1.341 1.00 0.00 O ATOM 457 CB CYS A 29 -3.408 4.006 0.657 1.00 0.00 C ATOM 458 SG CYS A 29 -4.850 4.851 -0.066 1.00 0.00 S ATOM 0 H CYS A 29 -0.622 3.103 0.863 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.330 4.337 -1.173 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.615 2.937 0.707 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.273 4.353 1.681 1.00 0.00 H new