USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 209 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= -0.0924 X(o=-0.092,f=-0.57) USER MOD Single : A 12 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.062) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.00616 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot -156:sc= -3.3! USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 5 3.185 2.979 0.219 1.00 0.00 N ATOM 59 CA TYR A 5 3.357 1.857 1.133 1.00 0.00 C ATOM 60 C TYR A 5 2.884 0.549 0.508 1.00 0.00 C ATOM 61 O TYR A 5 1.862 0.514 -0.181 1.00 0.00 O ATOM 62 CB TYR A 5 2.542 2.072 2.413 1.00 0.00 C ATOM 63 CG TYR A 5 2.699 3.428 3.060 1.00 0.00 C ATOM 64 CD1 TYR A 5 3.750 3.694 3.925 1.00 0.00 C ATOM 65 CD2 TYR A 5 1.783 4.441 2.806 1.00 0.00 C ATOM 66 CE1 TYR A 5 3.886 4.934 4.519 1.00 0.00 C ATOM 67 CE2 TYR A 5 1.912 5.683 3.396 1.00 0.00 C ATOM 68 CZ TYR A 5 2.965 5.925 4.250 1.00 0.00 C ATOM 69 OH TYR A 5 3.097 7.162 4.840 1.00 0.00 O ATOM 0 HA TYR A 5 4.422 1.799 1.357 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.488 1.918 2.183 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.825 1.308 3.137 1.00 0.00 H new ATOM 0 HD1 TYR A 5 4.473 2.920 4.137 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.957 4.254 2.136 1.00 0.00 H new ATOM 0 HE1 TYR A 5 4.709 5.126 5.191 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.191 6.460 3.189 1.00 0.00 H new ATOM 0 HH TYR A 5 2.367 7.745 4.544 1.00 0.00 H new ATOM 79 N CYS A 6 3.603 -0.527 0.792 1.00 0.00 N ATOM 80 CA CYS A 6 3.231 -1.847 0.310 1.00 0.00 C ATOM 81 C CYS A 6 2.213 -2.464 1.255 1.00 0.00 C ATOM 82 O CYS A 6 2.386 -2.437 2.477 1.00 0.00 O ATOM 83 CB CYS A 6 4.440 -2.780 0.228 1.00 0.00 C ATOM 84 SG CYS A 6 5.600 -2.411 -1.122 1.00 0.00 S ATOM 0 H CYS A 6 4.452 -0.510 1.357 1.00 0.00 H new ATOM 0 HA CYS A 6 2.813 -1.727 -0.689 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.980 -2.736 1.174 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.084 -3.804 0.112 1.00 0.00 H new ATOM 89 N ARG A 7 1.169 -3.025 0.692 1.00 0.00 N ATOM 90 CA ARG A 7 0.130 -3.674 1.483 1.00 0.00 C ATOM 91 C ARG A 7 -0.231 -5.009 0.867 1.00 0.00 C ATOM 92 O ARG A 7 0.045 -5.254 -0.304 1.00 0.00 O ATOM 93 CB ARG A 7 -1.126 -2.814 1.614 1.00 0.00 C ATOM 94 CG ARG A 7 -1.039 -1.745 2.687 1.00 0.00 C ATOM 95 CD ARG A 7 -0.342 -0.499 2.190 1.00 0.00 C ATOM 96 NE ARG A 7 -0.429 0.581 3.165 1.00 0.00 N ATOM 97 CZ ARG A 7 0.292 0.660 4.278 1.00 0.00 C ATOM 98 NH1 ARG A 7 1.183 -0.286 4.575 1.00 0.00 N ATOM 99 NH2 ARG A 7 0.130 1.700 5.084 1.00 0.00 N ATOM 0 H ARG A 7 1.009 -3.049 -0.315 1.00 0.00 H new ATOM 0 HA ARG A 7 0.534 -3.820 2.485 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.326 -2.335 0.655 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.975 -3.462 1.831 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.043 -1.488 3.025 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.503 -2.140 3.550 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.705 -0.723 1.984 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.790 -0.180 1.249 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.093 1.332 2.979 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.315 -1.078 3.946 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.733 -0.218 5.432 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.543 2.429 4.847 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.678 1.771 5.941 1.00 0.00 H new ATOM 113 N LYS A 8 -0.835 -5.875 1.658 1.00 0.00 N ATOM 114 CA LYS A 8 -1.221 -7.190 1.181 1.00 0.00 C ATOM 115 C LYS A 8 -2.724 -7.278 0.946 1.00 0.00 C ATOM 116 O LYS A 8 -3.529 -7.041 1.853 1.00 0.00 O ATOM 117 CB LYS A 8 -0.766 -8.277 2.162 1.00 0.00 C ATOM 118 CG LYS A 8 -1.232 -8.058 3.595 1.00 0.00 C ATOM 119 CD LYS A 8 -0.777 -9.188 4.504 1.00 0.00 C ATOM 120 CE LYS A 8 -1.253 -8.979 5.933 1.00 0.00 C ATOM 121 NZ LYS A 8 -0.828 -10.089 6.828 1.00 0.00 N ATOM 0 H LYS A 8 -1.069 -5.692 2.634 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.724 -7.354 0.225 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.136 -9.242 1.815 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.323 -8.329 2.150 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.841 -7.111 3.966 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.319 -7.985 3.619 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.160 -10.136 4.127 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.311 -9.254 4.488 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.859 -8.036 6.312 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.340 -8.899 5.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.172 -9.908 7.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.224 -10.986 6.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.210 -10.150 6.837 1.00 0.00 H new ATOM 135 N GLY A 9 -3.096 -7.628 -0.277 1.00 0.00 N ATOM 136 CA GLY A 9 -4.498 -7.767 -0.636 1.00 0.00 C ATOM 137 C GLY A 9 -5.223 -6.447 -0.833 1.00 0.00 C ATOM 138 O GLY A 9 -5.990 -6.295 -1.779 1.00 0.00 O ATOM 0 H GLY A 9 -2.444 -7.821 -1.038 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.570 -8.349 -1.555 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.006 -8.335 0.143 1.00 0.00 H new ATOM 142 N HIS A 10 -4.994 -5.500 0.061 1.00 0.00 N ATOM 143 CA HIS A 10 -5.646 -4.195 -0.020 1.00 0.00 C ATOM 144 C HIS A 10 -4.936 -3.176 0.845 1.00 0.00 C ATOM 145 O HIS A 10 -4.253 -3.528 1.807 1.00 0.00 O ATOM 146 CB HIS A 10 -7.118 -4.273 0.403 1.00 0.00 C ATOM 147 CG HIS A 10 -7.332 -4.765 1.808 1.00 0.00 C ATOM 148 ND1 HIS A 10 -7.005 -6.040 2.222 1.00 0.00 N ATOM 149 CD2 HIS A 10 -7.834 -4.136 2.898 1.00 0.00 C ATOM 150 CE1 HIS A 10 -7.296 -6.173 3.503 1.00 0.00 C ATOM 151 NE2 HIS A 10 -7.798 -5.032 3.937 1.00 0.00 N ATOM 0 H HIS A 10 -4.361 -5.606 0.854 1.00 0.00 H new ATOM 0 HA HIS A 10 -5.595 -3.882 -1.063 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.565 -3.284 0.305 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -7.647 -4.932 -0.285 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.195 -3.119 2.941 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.148 -7.064 4.095 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -8.109 -4.846 4.891 1.00 0.00 H new ATOM 160 N CYS A 11 -5.120 -1.921 0.494 1.00 0.00 N ATOM 161 CA CYS A 11 -4.515 -0.815 1.220 1.00 0.00 C ATOM 162 C CYS A 11 -5.535 -0.126 2.116 1.00 0.00 C ATOM 163 O CYS A 11 -6.695 -0.546 2.190 1.00 0.00 O ATOM 164 CB CYS A 11 -3.874 0.158 0.224 1.00 0.00 C ATOM 165 SG CYS A 11 -2.452 -0.599 -0.632 1.00 0.00 S ATOM 0 H CYS A 11 -5.692 -1.635 -0.301 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.733 -1.198 1.876 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.617 0.471 -0.510 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.548 1.055 0.750 1.00 0.00 H new ATOM 170 N LYS A 12 -5.098 0.917 2.803 1.00 0.00 N ATOM 171 CA LYS A 12 -5.962 1.660 3.706 1.00 0.00 C ATOM 172 C LYS A 12 -6.910 2.564 2.923 1.00 0.00 C ATOM 173 O LYS A 12 -6.650 2.876 1.761 1.00 0.00 O ATOM 174 CB LYS A 12 -5.124 2.491 4.683 1.00 0.00 C ATOM 175 CG LYS A 12 -4.283 1.650 5.633 1.00 0.00 C ATOM 176 CD LYS A 12 -3.270 2.496 6.395 1.00 0.00 C ATOM 177 CE LYS A 12 -3.940 3.523 7.294 1.00 0.00 C ATOM 178 NZ LYS A 12 -4.678 2.882 8.417 1.00 0.00 N ATOM 0 H LYS A 12 -4.143 1.270 2.752 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.558 0.946 4.275 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.467 3.150 4.115 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.788 3.129 5.267 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.936 1.140 6.341 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.760 0.878 5.068 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.637 1.846 6.998 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.619 3.006 5.686 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.186 4.201 7.695 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.630 4.127 6.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.005 3.614 9.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.498 2.363 8.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.048 2.221 8.914 1.00 0.00 H new ATOM 192 N ARG A 13 -8.001 2.986 3.575 1.00 0.00 N ATOM 193 CA ARG A 13 -8.998 3.872 2.957 1.00 0.00 C ATOM 194 C ARG A 13 -8.418 5.268 2.721 1.00 0.00 C ATOM 195 O ARG A 13 -8.874 6.266 3.285 1.00 0.00 O ATOM 196 CB ARG A 13 -10.256 3.967 3.830 1.00 0.00 C ATOM 197 CG ARG A 13 -11.334 2.947 3.485 1.00 0.00 C ATOM 198 CD ARG A 13 -10.862 1.516 3.694 1.00 0.00 C ATOM 199 NE ARG A 13 -11.897 0.535 3.351 1.00 0.00 N ATOM 200 CZ ARG A 13 -13.013 0.330 4.061 1.00 0.00 C ATOM 201 NH1 ARG A 13 -13.225 0.997 5.192 1.00 0.00 N ATOM 202 NH2 ARG A 13 -13.913 -0.556 3.641 1.00 0.00 N ATOM 0 H ARG A 13 -8.217 2.726 4.537 1.00 0.00 H new ATOM 0 HA ARG A 13 -9.272 3.443 1.993 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.971 3.838 4.874 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.676 4.969 3.735 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -12.215 3.130 4.100 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -11.637 3.079 2.446 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -9.976 1.335 3.085 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -10.567 1.381 4.734 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.757 -0.030 2.514 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.535 1.670 5.524 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -14.078 0.835 5.727 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.752 -1.078 2.779 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -14.764 -0.714 4.181 1.00 0.00 H new ATOM 216 N GLY A 14 -7.396 5.313 1.895 1.00 0.00 N ATOM 217 CA GLY A 14 -6.719 6.541 1.577 1.00 0.00 C ATOM 218 C GLY A 14 -5.584 6.294 0.620 1.00 0.00 C ATOM 219 O GLY A 14 -5.237 7.162 -0.182 1.00 0.00 O ATOM 0 H GLY A 14 -7.013 4.493 1.425 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -7.424 7.247 1.138 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.338 6.998 2.490 1.00 0.00 H new ATOM 223 N GLU A 15 -5.011 5.098 0.698 1.00 0.00 N ATOM 224 CA GLU A 15 -3.919 4.722 -0.167 1.00 0.00 C ATOM 225 C GLU A 15 -4.460 4.199 -1.492 1.00 0.00 C ATOM 226 O GLU A 15 -5.282 3.286 -1.534 1.00 0.00 O ATOM 227 CB GLU A 15 -3.055 3.679 0.532 1.00 0.00 C ATOM 228 CG GLU A 15 -2.415 4.200 1.810 1.00 0.00 C ATOM 229 CD GLU A 15 -2.196 3.107 2.835 1.00 0.00 C ATOM 230 OE1 GLU A 15 -2.645 1.969 2.597 1.00 0.00 O ATOM 231 OE2 GLU A 15 -1.588 3.381 3.891 1.00 0.00 O ATOM 0 H GLU A 15 -5.293 4.374 1.359 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.300 5.593 -0.381 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.666 2.807 0.767 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.273 3.346 -0.150 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.459 4.666 1.570 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.049 4.976 2.240 1.00 0.00 H new ATOM 238 N ARG A 16 -3.996 4.808 -2.562 1.00 0.00 N ATOM 239 CA ARG A 16 -4.407 4.459 -3.913 1.00 0.00 C ATOM 240 C ARG A 16 -3.357 3.575 -4.566 1.00 0.00 C ATOM 241 O ARG A 16 -2.180 3.918 -4.577 1.00 0.00 O ATOM 242 CB ARG A 16 -4.594 5.741 -4.726 1.00 0.00 C ATOM 243 CG ARG A 16 -4.847 5.518 -6.206 1.00 0.00 C ATOM 244 CD ARG A 16 -4.677 6.806 -7.009 1.00 0.00 C ATOM 245 NE ARG A 16 -3.275 7.246 -7.086 1.00 0.00 N ATOM 246 CZ ARG A 16 -2.656 8.011 -6.173 1.00 0.00 C ATOM 247 NH1 ARG A 16 -3.326 8.507 -5.136 1.00 0.00 N ATOM 248 NH2 ARG A 16 -1.365 8.300 -6.315 1.00 0.00 N ATOM 0 H ARG A 16 -3.316 5.567 -2.523 1.00 0.00 H new ATOM 0 HA ARG A 16 -5.348 3.910 -3.877 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.430 6.302 -4.308 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.705 6.361 -4.612 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.159 4.761 -6.583 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -5.856 5.131 -6.348 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.062 6.654 -8.017 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.277 7.595 -6.554 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.732 6.947 -7.896 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.320 8.307 -5.029 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.845 9.087 -4.448 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -0.847 7.940 -7.117 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -0.893 8.881 -5.622 1.00 0.00 H new ATOM 262 N VAL A 17 -3.781 2.439 -5.095 1.00 0.00 N ATOM 263 CA VAL A 17 -2.862 1.506 -5.735 1.00 0.00 C ATOM 264 C VAL A 17 -2.103 2.164 -6.883 1.00 0.00 C ATOM 265 O VAL A 17 -2.695 2.722 -7.805 1.00 0.00 O ATOM 266 CB VAL A 17 -3.601 0.257 -6.264 1.00 0.00 C ATOM 267 CG1 VAL A 17 -2.614 -0.769 -6.804 1.00 0.00 C ATOM 268 CG2 VAL A 17 -4.469 -0.357 -5.175 1.00 0.00 C ATOM 0 H VAL A 17 -4.756 2.139 -5.095 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.149 1.199 -4.970 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.249 0.570 -7.083 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.158 -1.639 -7.171 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.041 -0.329 -7.620 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.935 -1.075 -6.008 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.980 -1.235 -5.569 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.843 -0.650 -4.332 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.207 0.373 -4.843 1.00 0.00 H new ATOM 278 N ARG A 18 -0.785 2.080 -6.806 1.00 0.00 N ATOM 279 CA ARG A 18 0.098 2.634 -7.817 1.00 0.00 C ATOM 280 C ARG A 18 0.693 1.505 -8.641 1.00 0.00 C ATOM 281 O ARG A 18 0.959 1.654 -9.832 1.00 0.00 O ATOM 282 CB ARG A 18 1.224 3.444 -7.170 1.00 0.00 C ATOM 283 CG ARG A 18 2.179 4.066 -8.178 1.00 0.00 C ATOM 284 CD ARG A 18 3.503 4.449 -7.532 1.00 0.00 C ATOM 285 NE ARG A 18 4.441 5.048 -8.486 1.00 0.00 N ATOM 286 CZ ARG A 18 4.971 4.406 -9.535 1.00 0.00 C ATOM 287 NH1 ARG A 18 4.671 3.131 -9.771 1.00 0.00 N ATOM 288 NH2 ARG A 18 5.812 5.044 -10.345 1.00 0.00 N ATOM 0 H ARG A 18 -0.296 1.623 -6.036 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.481 3.298 -8.459 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.788 4.234 -6.559 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.788 2.796 -6.499 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.360 3.363 -8.991 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.719 4.951 -8.618 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.317 5.152 -6.720 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.957 3.563 -7.089 1.00 0.00 H new ATOM 0 HE ARG A 18 4.709 6.021 -8.341 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.032 2.634 -9.150 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.080 2.651 -10.573 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.051 6.019 -10.166 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.217 4.558 -11.145 1.00 0.00 H new ATOM 302 N GLY A 19 0.906 0.376 -7.984 1.00 0.00 N ATOM 303 CA GLY A 19 1.469 -0.774 -8.657 1.00 0.00 C ATOM 304 C GLY A 19 1.546 -1.986 -7.754 1.00 0.00 C ATOM 305 O GLY A 19 0.854 -2.056 -6.742 1.00 0.00 O ATOM 0 H GLY A 19 0.699 0.236 -6.995 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.864 -1.013 -9.532 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.468 -0.528 -9.018 1.00 0.00 H new ATOM 309 N THR A 20 2.386 -2.934 -8.122 1.00 0.00 N ATOM 310 CA THR A 20 2.556 -4.155 -7.352 1.00 0.00 C ATOM 311 C THR A 20 3.892 -4.167 -6.617 1.00 0.00 C ATOM 312 O THR A 20 4.895 -3.672 -7.128 1.00 0.00 O ATOM 313 CB THR A 20 2.463 -5.387 -8.268 1.00 0.00 C ATOM 314 OG1 THR A 20 3.207 -5.150 -9.473 1.00 0.00 O ATOM 315 CG2 THR A 20 1.015 -5.703 -8.611 1.00 0.00 C ATOM 0 H THR A 20 2.968 -2.882 -8.958 1.00 0.00 H new ATOM 0 HA THR A 20 1.755 -4.191 -6.614 1.00 0.00 H new ATOM 0 HB THR A 20 2.884 -6.242 -7.739 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.148 -5.937 -10.054 1.00 0.00 H new ATOM 0 HG21 THR A 20 0.977 -6.578 -9.260 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.460 -5.906 -7.695 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.569 -4.851 -9.124 1.00 0.00 H new ATOM 323 N CYS A 21 3.899 -4.744 -5.422 1.00 0.00 N ATOM 324 CA CYS A 21 5.109 -4.838 -4.620 1.00 0.00 C ATOM 325 C CYS A 21 5.733 -6.211 -4.773 1.00 0.00 C ATOM 326 O CYS A 21 6.952 -6.360 -4.819 1.00 0.00 O ATOM 327 CB CYS A 21 4.795 -4.561 -3.150 1.00 0.00 C ATOM 328 SG CYS A 21 4.506 -2.800 -2.787 1.00 0.00 S ATOM 0 H CYS A 21 3.074 -5.156 -4.986 1.00 0.00 H new ATOM 0 HA CYS A 21 5.819 -4.089 -4.971 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.913 -5.133 -2.861 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.622 -4.919 -2.537 1.00 0.00 H new ATOM 333 N GLY A 22 4.879 -7.209 -4.854 1.00 0.00 N ATOM 334 CA GLY A 22 5.331 -8.569 -5.005 1.00 0.00 C ATOM 335 C GLY A 22 4.186 -9.539 -4.886 1.00 0.00 C ATOM 336 O GLY A 22 3.027 -9.159 -5.081 1.00 0.00 O ATOM 0 H GLY A 22 3.866 -7.100 -4.817 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.814 -8.689 -5.975 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.081 -8.792 -4.246 1.00 0.00 H new ATOM 340 N ILE A 23 4.496 -10.780 -4.551 1.00 0.00 N ATOM 341 CA ILE A 23 3.475 -11.802 -4.399 1.00 0.00 C ATOM 342 C ILE A 23 2.516 -11.435 -3.275 1.00 0.00 C ATOM 343 O ILE A 23 2.885 -11.467 -2.104 1.00 0.00 O ATOM 344 CB ILE A 23 4.099 -13.187 -4.112 1.00 0.00 C ATOM 345 CG1 ILE A 23 5.109 -13.550 -5.205 1.00 0.00 C ATOM 346 CG2 ILE A 23 3.013 -14.250 -4.010 1.00 0.00 C ATOM 347 CD1 ILE A 23 5.853 -14.845 -4.945 1.00 0.00 C ATOM 0 H ILE A 23 5.448 -11.104 -4.379 1.00 0.00 H new ATOM 0 HA ILE A 23 2.928 -11.858 -5.340 1.00 0.00 H new ATOM 0 HB ILE A 23 4.624 -13.142 -3.158 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.586 -13.627 -6.158 1.00 0.00 H new ATOM 0 HG13 ILE A 23 5.832 -12.740 -5.302 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.470 -15.219 -3.808 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.329 -13.995 -3.200 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.461 -14.298 -4.949 1.00 0.00 H new ATOM 0 HD11 ILE A 23 6.550 -15.035 -5.762 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.405 -14.766 -4.008 1.00 0.00 H new ATOM 0 HD13 ILE A 23 5.140 -15.667 -4.878 1.00 0.00 H new ATOM 359 N ARG A 24 1.285 -11.092 -3.660 1.00 0.00 N ATOM 360 CA ARG A 24 0.221 -10.715 -2.725 1.00 0.00 C ATOM 361 C ARG A 24 0.422 -9.325 -2.114 1.00 0.00 C ATOM 362 O ARG A 24 -0.251 -8.987 -1.142 1.00 0.00 O ATOM 363 CB ARG A 24 0.085 -11.753 -1.600 1.00 0.00 C ATOM 364 CG ARG A 24 -0.488 -13.084 -2.057 1.00 0.00 C ATOM 365 CD ARG A 24 -0.510 -14.098 -0.922 1.00 0.00 C ATOM 366 NE ARG A 24 -1.033 -15.401 -1.350 1.00 0.00 N ATOM 367 CZ ARG A 24 -2.313 -15.643 -1.651 1.00 0.00 C ATOM 368 NH1 ARG A 24 -3.229 -14.687 -1.510 1.00 0.00 N ATOM 369 NH2 ARG A 24 -2.679 -16.849 -2.073 1.00 0.00 N ATOM 0 H ARG A 24 0.995 -11.068 -4.638 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.696 -10.685 -3.313 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.066 -11.924 -1.156 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.553 -11.344 -0.816 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.500 -12.936 -2.434 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.107 -13.473 -2.883 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.500 -14.225 -0.531 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -1.122 -13.714 -0.106 1.00 0.00 H new ATOM 0 HE ARG A 24 -0.374 -16.176 -1.423 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.956 -13.765 -1.171 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -4.204 -14.877 -1.741 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -1.984 -17.589 -2.167 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -3.655 -17.034 -2.303 1.00 0.00 H new ATOM 383 N PHE A 25 1.313 -8.505 -2.675 1.00 0.00 N ATOM 384 CA PHE A 25 1.519 -7.172 -2.137 1.00 0.00 C ATOM 385 C PHE A 25 1.436 -6.134 -3.236 1.00 0.00 C ATOM 386 O PHE A 25 1.998 -6.308 -4.316 1.00 0.00 O ATOM 387 CB PHE A 25 2.864 -7.059 -1.409 1.00 0.00 C ATOM 388 CG PHE A 25 2.923 -7.836 -0.121 1.00 0.00 C ATOM 389 CD1 PHE A 25 3.030 -9.216 -0.131 1.00 0.00 C ATOM 390 CD2 PHE A 25 2.853 -7.184 1.098 1.00 0.00 C ATOM 391 CE1 PHE A 25 3.065 -9.934 1.047 1.00 0.00 C ATOM 392 CE2 PHE A 25 2.892 -7.895 2.282 1.00 0.00 C ATOM 393 CZ PHE A 25 2.996 -9.273 2.255 1.00 0.00 C ATOM 0 H PHE A 25 1.889 -8.739 -3.484 1.00 0.00 H new ATOM 0 HA PHE A 25 0.726 -6.987 -1.412 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.656 -7.410 -2.071 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.066 -6.009 -1.199 1.00 0.00 H new ATOM 0 HD1 PHE A 25 3.087 -9.738 -1.074 1.00 0.00 H new ATOM 0 HD2 PHE A 25 2.767 -6.108 1.124 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.146 -11.011 1.023 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.841 -7.375 3.227 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.023 -9.831 3.179 1.00 0.00 H new ATOM 403 N LEU A 26 0.738 -5.055 -2.944 1.00 0.00 N ATOM 404 CA LEU A 26 0.573 -3.960 -3.884 1.00 0.00 C ATOM 405 C LEU A 26 1.100 -2.665 -3.276 1.00 0.00 C ATOM 406 O LEU A 26 1.034 -2.461 -2.062 1.00 0.00 O ATOM 407 CB LEU A 26 -0.888 -3.799 -4.385 1.00 0.00 C ATOM 408 CG LEU A 26 -2.047 -4.214 -3.450 1.00 0.00 C ATOM 409 CD1 LEU A 26 -2.138 -5.727 -3.306 1.00 0.00 C ATOM 410 CD2 LEU A 26 -1.932 -3.554 -2.086 1.00 0.00 C ATOM 0 H LEU A 26 0.269 -4.911 -2.050 1.00 0.00 H new ATOM 0 HA LEU A 26 1.162 -4.204 -4.768 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.034 -2.751 -4.646 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.986 -4.373 -5.306 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.968 -3.864 -3.916 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.964 -5.980 -2.642 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.309 -6.176 -4.284 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.206 -6.109 -2.889 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.764 -3.870 -1.457 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.992 -3.847 -1.618 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.957 -2.471 -2.203 1.00 0.00 H new ATOM 422 N TYR A 27 1.654 -1.819 -4.124 1.00 0.00 N ATOM 423 CA TYR A 27 2.230 -0.555 -3.701 1.00 0.00 C ATOM 424 C TYR A 27 1.217 0.557 -3.889 1.00 0.00 C ATOM 425 O TYR A 27 0.865 0.896 -5.020 1.00 0.00 O ATOM 426 CB TYR A 27 3.476 -0.277 -4.546 1.00 0.00 C ATOM 427 CG TYR A 27 4.479 0.678 -3.935 1.00 0.00 C ATOM 428 CD1 TYR A 27 4.806 0.615 -2.586 1.00 0.00 C ATOM 429 CD2 TYR A 27 5.124 1.623 -4.721 1.00 0.00 C ATOM 430 CE1 TYR A 27 5.744 1.467 -2.038 1.00 0.00 C ATOM 431 CE2 TYR A 27 6.061 2.481 -4.181 1.00 0.00 C ATOM 432 CZ TYR A 27 6.370 2.399 -2.839 1.00 0.00 C ATOM 433 OH TYR A 27 7.300 3.253 -2.297 1.00 0.00 O ATOM 0 H TYR A 27 1.718 -1.989 -5.128 1.00 0.00 H new ATOM 0 HA TYR A 27 2.504 -0.604 -2.647 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.977 -1.224 -4.745 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.159 0.124 -5.509 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.318 -0.113 -1.955 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.889 1.688 -5.773 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.986 1.404 -0.987 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.550 3.213 -4.806 1.00 0.00 H new ATOM 0 HH TYR A 27 7.647 3.846 -2.996 1.00 0.00 H new ATOM 443 N CYS A 28 0.748 1.105 -2.790 1.00 0.00 N ATOM 444 CA CYS A 28 -0.241 2.180 -2.835 1.00 0.00 C ATOM 445 C CYS A 28 0.333 3.505 -2.373 1.00 0.00 C ATOM 446 O CYS A 28 1.142 3.561 -1.455 1.00 0.00 O ATOM 447 CB CYS A 28 -1.445 1.863 -1.959 1.00 0.00 C ATOM 448 SG CYS A 28 -2.342 0.357 -2.408 1.00 0.00 S ATOM 0 H CYS A 28 1.030 0.830 -1.849 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.544 2.260 -3.879 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.110 1.774 -0.926 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.136 2.705 -1.999 1.00 0.00 H new ATOM 453 N CYS A 29 -0.135 4.570 -2.990 1.00 0.00 N ATOM 454 CA CYS A 29 0.271 5.916 -2.637 1.00 0.00 C ATOM 455 C CYS A 29 -0.969 6.697 -2.219 1.00 0.00 C ATOM 456 O CYS A 29 -1.997 6.632 -2.895 1.00 0.00 O ATOM 457 CB CYS A 29 0.957 6.599 -3.820 1.00 0.00 C ATOM 458 SG CYS A 29 2.236 5.582 -4.626 1.00 0.00 S ATOM 0 H CYS A 29 -0.810 4.527 -3.753 1.00 0.00 H new ATOM 0 HA CYS A 29 0.985 5.882 -1.814 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.202 6.867 -4.559 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.410 7.529 -3.476 1.00 0.00 H new ATOM 0 HG CYS A 29 3.082 6.355 -5.240 1.00 0.00 H new ATOM 463 N PRO A 30 -0.906 7.420 -1.092 1.00 0.00 N ATOM 464 CA PRO A 30 -2.037 8.196 -0.570 1.00 0.00 C ATOM 465 C PRO A 30 -2.677 9.111 -1.608 1.00 0.00 C ATOM 466 O PRO A 30 -2.015 9.593 -2.535 1.00 0.00 O ATOM 467 CB PRO A 30 -1.417 9.022 0.553 1.00 0.00 C ATOM 468 CG PRO A 30 -0.246 8.223 1.005 1.00 0.00 C ATOM 469 CD PRO A 30 0.273 7.520 -0.218 1.00 0.00 C ATOM 0 HA PRO A 30 -2.847 7.541 -0.249 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.112 10.007 0.199 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.126 9.181 1.366 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.520 8.865 1.440 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.536 7.506 1.773 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.076 8.084 -0.693 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.675 6.537 0.026 1.00 0.00 H new