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= -0.333 X(o=-0.33,f=-0.011) USER MOD Single : A 12 LYS NZ :NH3+ -138:sc= 1.21 (180deg=-0.833) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 5 3.329 2.834 -0.048 1.00 0.00 N ATOM 59 CA TYR A 5 3.585 1.809 0.948 1.00 0.00 C ATOM 60 C TYR A 5 3.045 0.479 0.460 1.00 0.00 C ATOM 61 O TYR A 5 1.991 0.428 -0.178 1.00 0.00 O ATOM 62 CB TYR A 5 2.915 2.150 2.282 1.00 0.00 C ATOM 63 CG TYR A 5 3.292 3.499 2.856 1.00 0.00 C ATOM 64 CD1 TYR A 5 2.706 4.666 2.385 1.00 0.00 C ATOM 65 CD2 TYR A 5 4.236 3.602 3.868 1.00 0.00 C ATOM 66 CE1 TYR A 5 3.049 5.897 2.907 1.00 0.00 C ATOM 67 CE2 TYR A 5 4.585 4.830 4.396 1.00 0.00 C ATOM 68 CZ TYR A 5 3.987 5.975 3.912 1.00 0.00 C ATOM 69 OH TYR A 5 4.330 7.200 4.435 1.00 0.00 O ATOM 0 HA TYR A 5 4.663 1.752 1.100 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.834 2.117 2.148 1.00 0.00 H new ATOM 0 HB3 TYR A 5 3.170 1.378 3.008 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.970 4.610 1.597 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.706 2.707 4.249 1.00 0.00 H new ATOM 0 HE1 TYR A 5 2.584 6.795 2.529 1.00 0.00 H new ATOM 0 HE2 TYR A 5 5.322 4.893 5.183 1.00 0.00 H new ATOM 0 HH TYR A 5 5.004 7.079 5.136 1.00 0.00 H new ATOM 79 N CYS A 6 3.749 -0.594 0.770 1.00 0.00 N ATOM 80 CA CYS A 6 3.308 -1.921 0.373 1.00 0.00 C ATOM 81 C CYS A 6 2.225 -2.406 1.312 1.00 0.00 C ATOM 82 O CYS A 6 2.385 -2.386 2.536 1.00 0.00 O ATOM 83 CB CYS A 6 4.463 -2.916 0.366 1.00 0.00 C ATOM 84 SG CYS A 6 5.690 -2.627 -0.944 1.00 0.00 S ATOM 0 H CYS A 6 4.625 -0.575 1.293 1.00 0.00 H new ATOM 0 HA CYS A 6 2.914 -1.852 -0.641 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.965 -2.879 1.333 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.060 -3.922 0.255 1.00 0.00 H new ATOM 89 N ARG A 7 1.129 -2.835 0.734 1.00 0.00 N ATOM 90 CA ARG A 7 0.000 -3.331 1.499 1.00 0.00 C ATOM 91 C ARG A 7 -0.339 -4.740 1.053 1.00 0.00 C ATOM 92 O ARG A 7 -0.232 -5.069 -0.127 1.00 0.00 O ATOM 93 CB ARG A 7 -1.219 -2.424 1.332 1.00 0.00 C ATOM 94 CG ARG A 7 -0.948 -0.960 1.637 1.00 0.00 C ATOM 95 CD ARG A 7 -0.366 -0.782 3.027 1.00 0.00 C ATOM 96 NE ARG A 7 -0.344 0.618 3.435 1.00 0.00 N ATOM 97 CZ ARG A 7 0.344 1.083 4.470 1.00 0.00 C ATOM 98 NH1 ARG A 7 1.138 0.273 5.164 1.00 0.00 N ATOM 99 NH2 ARG A 7 0.245 2.363 4.806 1.00 0.00 N ATOM 0 H ARG A 7 0.990 -2.852 -0.276 1.00 0.00 H new ATOM 0 HA ARG A 7 0.275 -3.338 2.554 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.585 -2.509 0.309 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.015 -2.779 1.986 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.258 -0.555 0.897 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.874 -0.392 1.553 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.952 -1.359 3.742 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.648 -1.182 3.050 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.893 1.283 2.890 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.220 -0.709 4.901 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.665 0.634 5.959 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.359 2.986 4.269 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.772 2.724 5.601 1.00 0.00 H new ATOM 113 N LYS A 8 -0.729 -5.570 1.998 1.00 0.00 N ATOM 114 CA LYS A 8 -1.066 -6.951 1.701 1.00 0.00 C ATOM 115 C LYS A 8 -2.535 -7.103 1.315 1.00 0.00 C ATOM 116 O LYS A 8 -3.435 -6.737 2.074 1.00 0.00 O ATOM 117 CB LYS A 8 -0.733 -7.854 2.895 1.00 0.00 C ATOM 118 CG LYS A 8 -1.363 -7.408 4.209 1.00 0.00 C ATOM 119 CD LYS A 8 -1.078 -8.392 5.331 1.00 0.00 C ATOM 120 CE LYS A 8 -1.696 -9.753 5.053 1.00 0.00 C ATOM 121 NZ LYS A 8 -1.420 -10.726 6.146 1.00 0.00 N ATOM 0 H LYS A 8 -0.821 -5.314 2.981 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.465 -7.259 0.845 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.063 -8.869 2.672 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.349 -7.891 3.018 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.980 -6.425 4.481 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.440 -7.305 4.080 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.001 -8.500 5.456 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.470 -7.999 6.269 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.773 -9.643 4.929 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.305 -10.143 4.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.859 -11.640 5.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.393 -10.851 6.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.815 -10.367 7.038 1.00 0.00 H new ATOM 135 N GLY A 9 -2.765 -7.661 0.136 1.00 0.00 N ATOM 136 CA GLY A 9 -4.116 -7.888 -0.345 1.00 0.00 C ATOM 137 C GLY A 9 -4.793 -6.648 -0.893 1.00 0.00 C ATOM 138 O GLY A 9 -5.426 -6.701 -1.946 1.00 0.00 O ATOM 0 H GLY A 9 -2.032 -7.965 -0.505 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.090 -8.649 -1.125 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.718 -8.288 0.471 1.00 0.00 H new ATOM 142 N HIS A 10 -4.673 -5.541 -0.178 1.00 0.00 N ATOM 143 CA HIS A 10 -5.290 -4.283 -0.593 1.00 0.00 C ATOM 144 C HIS A 10 -4.754 -3.112 0.214 1.00 0.00 C ATOM 145 O HIS A 10 -4.258 -3.287 1.325 1.00 0.00 O ATOM 146 CB HIS A 10 -6.822 -4.340 -0.470 1.00 0.00 C ATOM 147 CG HIS A 10 -7.345 -4.743 0.886 1.00 0.00 C ATOM 148 ND1 HIS A 10 -8.691 -4.906 1.149 1.00 0.00 N ATOM 149 CD2 HIS A 10 -6.707 -5.017 2.053 1.00 0.00 C ATOM 150 CE1 HIS A 10 -8.854 -5.259 2.412 1.00 0.00 C ATOM 151 NE2 HIS A 10 -7.666 -5.334 2.979 1.00 0.00 N ATOM 0 H HIS A 10 -4.152 -5.484 0.697 1.00 0.00 H new ATOM 0 HA HIS A 10 -5.031 -4.134 -1.641 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.227 -3.360 -0.721 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -7.204 -5.042 -1.212 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.640 -4.990 2.220 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -9.799 -5.453 2.897 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.489 -5.587 3.951 1.00 0.00 H new ATOM 160 N CYS A 11 -4.859 -1.930 -0.369 1.00 0.00 N ATOM 161 CA CYS A 11 -4.392 -0.703 0.264 1.00 0.00 C ATOM 162 C CYS A 11 -5.252 -0.329 1.459 1.00 0.00 C ATOM 163 O CYS A 11 -6.399 -0.769 1.586 1.00 0.00 O ATOM 164 CB CYS A 11 -4.423 0.457 -0.732 1.00 0.00 C ATOM 165 SG CYS A 11 -3.844 0.013 -2.400 1.00 0.00 S ATOM 0 H CYS A 11 -5.269 -1.791 -1.293 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.372 -0.886 0.600 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.442 0.837 -0.801 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.806 1.269 -0.348 1.00 0.00 H new ATOM 170 N LYS A 12 -4.700 0.521 2.305 1.00 0.00 N ATOM 171 CA LYS A 12 -5.407 1.019 3.466 1.00 0.00 C ATOM 172 C LYS A 12 -6.406 2.057 2.973 1.00 0.00 C ATOM 173 O LYS A 12 -6.103 2.787 2.033 1.00 0.00 O ATOM 174 CB LYS A 12 -4.398 1.622 4.458 1.00 0.00 C ATOM 175 CG LYS A 12 -4.969 2.059 5.805 1.00 0.00 C ATOM 176 CD LYS A 12 -5.608 3.445 5.755 1.00 0.00 C ATOM 177 CE LYS A 12 -4.695 4.482 5.107 1.00 0.00 C ATOM 178 NZ LYS A 12 -3.349 4.530 5.741 1.00 0.00 N ATOM 0 H LYS A 12 -3.752 0.884 2.206 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.939 0.224 3.990 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.612 0.888 4.639 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.926 2.485 3.988 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.713 1.333 6.132 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.173 2.057 6.550 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.544 3.391 5.199 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.856 3.765 6.767 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.586 4.254 4.047 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.161 5.465 5.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.051 5.521 5.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.390 4.077 6.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.665 4.026 5.142 1.00 0.00 H new ATOM 192 N ARG A 13 -7.588 2.108 3.581 1.00 0.00 N ATOM 193 CA ARG A 13 -8.626 3.057 3.172 1.00 0.00 C ATOM 194 C ARG A 13 -8.062 4.469 3.033 1.00 0.00 C ATOM 195 O ARG A 13 -7.777 5.136 4.028 1.00 0.00 O ATOM 196 CB ARG A 13 -9.774 3.052 4.184 1.00 0.00 C ATOM 197 CG ARG A 13 -10.571 1.755 4.197 1.00 0.00 C ATOM 198 CD ARG A 13 -11.340 1.561 2.898 1.00 0.00 C ATOM 199 NE ARG A 13 -12.340 2.613 2.690 1.00 0.00 N ATOM 200 CZ ARG A 13 -13.118 2.703 1.610 1.00 0.00 C ATOM 201 NH1 ARG A 13 -13.006 1.813 0.627 1.00 0.00 N ATOM 202 NH2 ARG A 13 -14.008 3.686 1.512 1.00 0.00 N ATOM 0 H ARG A 13 -7.853 1.504 4.359 1.00 0.00 H new ATOM 0 HA ARG A 13 -9.002 2.743 2.198 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.369 3.230 5.180 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.447 3.880 3.961 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.896 0.913 4.351 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -11.267 1.763 5.036 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.642 1.554 2.061 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.833 0.589 2.910 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.448 3.321 3.417 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.323 1.058 0.698 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.603 1.885 -0.197 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -14.096 4.371 2.262 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -14.603 3.755 0.686 1.00 0.00 H new ATOM 216 N GLY A 14 -7.886 4.907 1.793 1.00 0.00 N ATOM 217 CA GLY A 14 -7.340 6.224 1.542 1.00 0.00 C ATOM 218 C GLY A 14 -6.136 6.183 0.621 1.00 0.00 C ATOM 219 O GLY A 14 -5.811 7.180 -0.026 1.00 0.00 O ATOM 0 H GLY A 14 -8.113 4.371 0.955 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.111 6.856 1.101 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.055 6.683 2.489 1.00 0.00 H new ATOM 223 N GLU A 15 -5.463 5.038 0.567 1.00 0.00 N ATOM 224 CA GLU A 15 -4.289 4.884 -0.270 1.00 0.00 C ATOM 225 C GLU A 15 -4.667 4.385 -1.659 1.00 0.00 C ATOM 226 O GLU A 15 -5.421 3.424 -1.811 1.00 0.00 O ATOM 227 CB GLU A 15 -3.293 3.944 0.408 1.00 0.00 C ATOM 228 CG GLU A 15 -2.769 4.500 1.721 1.00 0.00 C ATOM 229 CD GLU A 15 -2.162 3.445 2.623 1.00 0.00 C ATOM 230 OE1 GLU A 15 -2.119 2.265 2.225 1.00 0.00 O ATOM 231 OE2 GLU A 15 -1.743 3.794 3.753 1.00 0.00 O ATOM 0 H GLU A 15 -5.715 4.204 1.097 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.816 5.858 -0.397 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.772 2.982 0.590 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.456 3.761 -0.265 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.019 5.262 1.510 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.585 4.993 2.249 1.00 0.00 H new ATOM 238 N ARG A 16 -4.131 5.057 -2.662 1.00 0.00 N ATOM 239 CA ARG A 16 -4.380 4.721 -4.058 1.00 0.00 C ATOM 240 C ARG A 16 -3.319 3.765 -4.578 1.00 0.00 C ATOM 241 O ARG A 16 -2.132 3.950 -4.318 1.00 0.00 O ATOM 242 CB ARG A 16 -4.386 5.985 -4.921 1.00 0.00 C ATOM 243 CG ARG A 16 -5.656 6.809 -4.812 1.00 0.00 C ATOM 244 CD ARG A 16 -5.552 8.077 -5.642 1.00 0.00 C ATOM 245 NE ARG A 16 -6.858 8.696 -5.878 1.00 0.00 N ATOM 246 CZ ARG A 16 -7.030 9.839 -6.545 1.00 0.00 C ATOM 247 NH1 ARG A 16 -5.976 10.523 -6.980 1.00 0.00 N ATOM 248 NH2 ARG A 16 -8.257 10.300 -6.773 1.00 0.00 N ATOM 0 H ARG A 16 -3.508 5.854 -2.534 1.00 0.00 H new ATOM 0 HA ARG A 16 -5.356 4.239 -4.117 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.537 6.608 -4.639 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.240 5.700 -5.963 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -6.508 6.218 -5.149 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -5.839 7.066 -3.769 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.902 8.789 -5.134 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.084 7.845 -6.599 1.00 0.00 H new ATOM 0 HE ARG A 16 -7.685 8.226 -5.511 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.034 10.174 -6.804 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.110 11.396 -7.490 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -9.068 9.780 -6.438 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -8.387 11.174 -7.283 1.00 0.00 H new ATOM 262 N VAL A 17 -3.746 2.755 -5.317 1.00 0.00 N ATOM 263 CA VAL A 17 -2.821 1.780 -5.873 1.00 0.00 C ATOM 264 C VAL A 17 -1.937 2.417 -6.937 1.00 0.00 C ATOM 265 O VAL A 17 -2.423 2.968 -7.925 1.00 0.00 O ATOM 266 CB VAL A 17 -3.560 0.579 -6.503 1.00 0.00 C ATOM 267 CG1 VAL A 17 -2.586 -0.545 -6.826 1.00 0.00 C ATOM 268 CG2 VAL A 17 -4.676 0.085 -5.598 1.00 0.00 C ATOM 0 H VAL A 17 -4.726 2.588 -5.546 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.210 1.424 -5.044 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.012 0.916 -7.436 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.128 -1.380 -7.269 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.836 -0.185 -7.530 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.095 -0.875 -5.911 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.178 -0.761 -6.068 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.257 -0.227 -4.641 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.394 0.888 -5.435 1.00 0.00 H new ATOM 278 N ARG A 18 -0.638 2.323 -6.728 1.00 0.00 N ATOM 279 CA ARG A 18 0.327 2.863 -7.662 1.00 0.00 C ATOM 280 C ARG A 18 0.924 1.732 -8.480 1.00 0.00 C ATOM 281 O ARG A 18 1.246 1.903 -9.659 1.00 0.00 O ATOM 282 CB ARG A 18 1.425 3.637 -6.923 1.00 0.00 C ATOM 283 CG ARG A 18 2.466 4.283 -7.833 1.00 0.00 C ATOM 284 CD ARG A 18 1.848 5.306 -8.782 1.00 0.00 C ATOM 285 NE ARG A 18 1.107 4.671 -9.873 1.00 0.00 N ATOM 286 CZ ARG A 18 0.380 5.332 -10.772 1.00 0.00 C ATOM 287 NH1 ARG A 18 0.295 6.657 -10.719 1.00 0.00 N ATOM 288 NH2 ARG A 18 -0.263 4.661 -11.722 1.00 0.00 N ATOM 0 H ARG A 18 -0.225 1.873 -5.911 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.177 3.561 -8.331 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.959 4.414 -6.317 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.932 2.958 -6.237 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.227 4.769 -7.223 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.969 3.509 -8.413 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.179 5.960 -8.223 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.635 5.935 -9.198 1.00 0.00 H new ATOM 0 HE ARG A 18 1.150 3.655 -9.950 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.787 7.171 -9.988 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.263 7.160 -11.409 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -0.199 3.644 -11.761 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.821 5.163 -12.413 1.00 0.00 H new ATOM 302 N GLY A 19 1.054 0.577 -7.848 1.00 0.00 N ATOM 303 CA GLY A 19 1.601 -0.581 -8.521 1.00 0.00 C ATOM 304 C GLY A 19 1.574 -1.815 -7.648 1.00 0.00 C ATOM 305 O GLY A 19 0.813 -1.886 -6.684 1.00 0.00 O ATOM 0 H GLY A 19 0.789 0.420 -6.876 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.034 -0.771 -9.433 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.628 -0.373 -8.821 1.00 0.00 H new ATOM 309 N THR A 20 2.403 -2.784 -7.984 1.00 0.00 N ATOM 310 CA THR A 20 2.480 -4.028 -7.235 1.00 0.00 C ATOM 311 C THR A 20 3.812 -4.150 -6.506 1.00 0.00 C ATOM 312 O THR A 20 4.851 -3.753 -7.027 1.00 0.00 O ATOM 313 CB THR A 20 2.295 -5.238 -8.168 1.00 0.00 C ATOM 314 OG1 THR A 20 3.081 -5.057 -9.354 1.00 0.00 O ATOM 315 CG2 THR A 20 0.833 -5.421 -8.540 1.00 0.00 C ATOM 0 H THR A 20 3.040 -2.734 -8.779 1.00 0.00 H new ATOM 0 HA THR A 20 1.677 -4.016 -6.499 1.00 0.00 H new ATOM 0 HB THR A 20 2.627 -6.133 -7.642 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.963 -5.829 -9.946 1.00 0.00 H new ATOM 0 HG21 THR A 20 0.731 -6.283 -9.200 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.245 -5.584 -7.637 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.473 -4.528 -9.051 1.00 0.00 H new ATOM 323 N CYS A 21 3.773 -4.710 -5.306 1.00 0.00 N ATOM 324 CA CYS A 21 4.976 -4.898 -4.510 1.00 0.00 C ATOM 325 C CYS A 21 5.506 -6.313 -4.663 1.00 0.00 C ATOM 326 O CYS A 21 6.711 -6.538 -4.728 1.00 0.00 O ATOM 327 CB CYS A 21 4.694 -4.600 -3.038 1.00 0.00 C ATOM 328 SG CYS A 21 4.603 -2.825 -2.647 1.00 0.00 S ATOM 0 H CYS A 21 2.918 -5.043 -4.861 1.00 0.00 H new ATOM 0 HA CYS A 21 5.734 -4.203 -4.871 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.753 -5.072 -2.756 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.475 -5.056 -2.429 1.00 0.00 H new ATOM 333 N GLY A 22 4.593 -7.263 -4.720 1.00 0.00 N ATOM 334 CA GLY A 22 4.977 -8.647 -4.868 1.00 0.00 C ATOM 335 C GLY A 22 3.802 -9.580 -4.716 1.00 0.00 C ATOM 336 O GLY A 22 2.662 -9.204 -5.012 1.00 0.00 O ATOM 0 H GLY A 22 3.587 -7.100 -4.666 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.432 -8.794 -5.848 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.735 -8.894 -4.124 1.00 0.00 H new ATOM 340 N ILE A 23 4.073 -10.791 -4.248 1.00 0.00 N ATOM 341 CA ILE A 23 3.036 -11.792 -4.054 1.00 0.00 C ATOM 342 C ILE A 23 2.007 -11.311 -3.038 1.00 0.00 C ATOM 343 O ILE A 23 2.258 -11.315 -1.837 1.00 0.00 O ATOM 344 CB ILE A 23 3.616 -13.155 -3.593 1.00 0.00 C ATOM 345 CG1 ILE A 23 4.591 -13.728 -4.632 1.00 0.00 C ATOM 346 CG2 ILE A 23 2.494 -14.153 -3.330 1.00 0.00 C ATOM 347 CD1 ILE A 23 5.985 -13.134 -4.574 1.00 0.00 C ATOM 0 H ILE A 23 5.010 -11.104 -3.994 1.00 0.00 H new ATOM 0 HA ILE A 23 2.556 -11.938 -5.022 1.00 0.00 H new ATOM 0 HB ILE A 23 4.165 -12.983 -2.667 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.662 -14.806 -4.490 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.180 -13.564 -5.628 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.920 -15.103 -3.008 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.838 -13.766 -2.550 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.920 -14.304 -4.244 1.00 0.00 H new ATOM 0 HD11 ILE A 23 6.609 -13.594 -5.341 1.00 0.00 H new ATOM 0 HD12 ILE A 23 5.930 -12.059 -4.747 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.420 -13.321 -3.592 1.00 0.00 H new ATOM 359 N ARG A 24 0.854 -10.893 -3.552 1.00 0.00 N ATOM 360 CA ARG A 24 -0.249 -10.395 -2.733 1.00 0.00 C ATOM 361 C ARG A 24 0.087 -9.063 -2.063 1.00 0.00 C ATOM 362 O ARG A 24 -0.530 -8.703 -1.062 1.00 0.00 O ATOM 363 CB ARG A 24 -0.645 -11.425 -1.664 1.00 0.00 C ATOM 364 CG ARG A 24 -2.088 -11.911 -1.757 1.00 0.00 C ATOM 365 CD ARG A 24 -2.387 -12.605 -3.083 1.00 0.00 C ATOM 366 NE ARG A 24 -2.593 -11.659 -4.189 1.00 0.00 N ATOM 367 CZ ARG A 24 -3.630 -10.817 -4.282 1.00 0.00 C ATOM 368 NH1 ARG A 24 -4.594 -10.830 -3.364 1.00 0.00 N ATOM 369 NH2 ARG A 24 -3.712 -9.974 -5.307 1.00 0.00 N ATOM 0 H ARG A 24 0.657 -10.890 -4.553 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.090 -10.231 -3.406 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.020 -12.285 -1.742 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.485 -10.987 -0.679 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.289 -12.600 -0.937 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.762 -11.063 -1.634 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.563 -13.273 -3.332 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.277 -13.225 -2.971 1.00 0.00 H new ATOM 0 HE ARG A 24 -1.899 -11.643 -4.936 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -4.546 -11.484 -2.583 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -5.381 -10.186 -3.442 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -2.985 -9.969 -6.022 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -4.502 -9.333 -5.378 1.00 0.00 H new ATOM 383 N PHE A 25 1.037 -8.316 -2.621 1.00 0.00 N ATOM 384 CA PHE A 25 1.392 -7.027 -2.056 1.00 0.00 C ATOM 385 C PHE A 25 1.255 -5.952 -3.111 1.00 0.00 C ATOM 386 O PHE A 25 1.724 -6.111 -4.238 1.00 0.00 O ATOM 387 CB PHE A 25 2.814 -7.034 -1.494 1.00 0.00 C ATOM 388 CG PHE A 25 3.035 -8.077 -0.440 1.00 0.00 C ATOM 389 CD1 PHE A 25 2.307 -8.049 0.739 1.00 0.00 C ATOM 390 CD2 PHE A 25 3.959 -9.088 -0.629 1.00 0.00 C ATOM 391 CE1 PHE A 25 2.497 -9.014 1.707 1.00 0.00 C ATOM 392 CE2 PHE A 25 4.154 -10.055 0.339 1.00 0.00 C ATOM 393 CZ PHE A 25 3.421 -10.019 1.507 1.00 0.00 C ATOM 0 H PHE A 25 1.565 -8.581 -3.452 1.00 0.00 H new ATOM 0 HA PHE A 25 0.710 -6.819 -1.232 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.518 -7.198 -2.310 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.035 -6.052 -1.075 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.584 -7.264 0.902 1.00 0.00 H new ATOM 0 HD2 PHE A 25 4.534 -9.122 -1.542 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.923 -8.983 2.621 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.880 -10.839 0.181 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.570 -10.776 2.263 1.00 0.00 H new ATOM 403 N LEU A 26 0.599 -4.873 -2.745 1.00 0.00 N ATOM 404 CA LEU A 26 0.378 -3.762 -3.655 1.00 0.00 C ATOM 405 C LEU A 26 1.035 -2.500 -3.123 1.00 0.00 C ATOM 406 O LEU A 26 0.998 -2.226 -1.926 1.00 0.00 O ATOM 407 CB LEU A 26 -1.121 -3.506 -3.870 1.00 0.00 C ATOM 408 CG LEU A 26 -1.930 -4.680 -4.439 1.00 0.00 C ATOM 409 CD1 LEU A 26 -2.302 -5.673 -3.346 1.00 0.00 C ATOM 410 CD2 LEU A 26 -3.180 -4.173 -5.142 1.00 0.00 C ATOM 0 H LEU A 26 0.204 -4.737 -1.814 1.00 0.00 H new ATOM 0 HA LEU A 26 0.826 -4.029 -4.612 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.560 -3.217 -2.915 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.231 -2.655 -4.542 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.304 -5.198 -5.166 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.874 -6.493 -3.779 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.395 -6.066 -2.887 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.904 -5.171 -2.588 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.742 -5.018 -5.540 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.800 -3.626 -4.432 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.894 -3.511 -5.959 1.00 0.00 H new ATOM 422 N TYR A 27 1.621 -1.736 -4.022 1.00 0.00 N ATOM 423 CA TYR A 27 2.274 -0.489 -3.669 1.00 0.00 C ATOM 424 C TYR A 27 1.247 0.622 -3.796 1.00 0.00 C ATOM 425 O TYR A 27 0.789 0.927 -4.897 1.00 0.00 O ATOM 426 CB TYR A 27 3.453 -0.253 -4.613 1.00 0.00 C ATOM 427 CG TYR A 27 4.573 0.593 -4.045 1.00 0.00 C ATOM 428 CD1 TYR A 27 4.985 0.444 -2.728 1.00 0.00 C ATOM 429 CD2 TYR A 27 5.230 1.527 -4.836 1.00 0.00 C ATOM 430 CE1 TYR A 27 6.018 1.202 -2.213 1.00 0.00 C ATOM 431 CE2 TYR A 27 6.266 2.290 -4.328 1.00 0.00 C ATOM 432 CZ TYR A 27 6.656 2.123 -3.017 1.00 0.00 C ATOM 433 OH TYR A 27 7.680 2.883 -2.503 1.00 0.00 O ATOM 0 H TYR A 27 1.659 -1.960 -5.016 1.00 0.00 H new ATOM 0 HA TYR A 27 2.658 -0.518 -2.649 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.862 -1.220 -4.907 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.082 0.225 -5.520 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.489 -0.277 -2.095 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.927 1.660 -5.864 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.325 1.074 -1.185 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.766 3.013 -4.955 1.00 0.00 H new ATOM 0 HH TYR A 27 8.024 3.482 -3.198 1.00 0.00 H new ATOM 443 N CYS A 28 0.843 1.176 -2.671 1.00 0.00 N ATOM 444 CA CYS A 28 -0.193 2.206 -2.666 1.00 0.00 C ATOM 445 C CYS A 28 0.275 3.525 -2.061 1.00 0.00 C ATOM 446 O CYS A 28 0.908 3.551 -1.010 1.00 0.00 O ATOM 447 CB CYS A 28 -1.402 1.705 -1.883 1.00 0.00 C ATOM 448 SG CYS A 28 -1.830 -0.034 -2.208 1.00 0.00 S ATOM 0 H CYS A 28 1.210 0.937 -1.750 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.450 2.400 -3.708 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.207 1.827 -0.818 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.262 2.331 -2.123 1.00 0.00 H new ATOM 453 N CYS A 29 -0.084 4.616 -2.718 1.00 0.00 N ATOM 454 CA CYS A 29 0.247 5.958 -2.243 1.00 0.00 C ATOM 455 C CYS A 29 -0.989 6.636 -1.661 1.00 0.00 C ATOM 456 O CYS A 29 -2.030 6.705 -2.311 1.00 0.00 O ATOM 457 CB CYS A 29 0.831 6.820 -3.366 1.00 0.00 C ATOM 458 SG CYS A 29 2.650 6.772 -3.493 1.00 0.00 S ATOM 0 H CYS A 29 -0.610 4.601 -3.592 1.00 0.00 H new ATOM 0 HA CYS A 29 1.002 5.855 -1.464 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.405 6.494 -4.315 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.518 7.853 -3.214 1.00 0.00 H new ATOM 0 HG CYS A 29 3.037 7.532 -4.474 1.00 0.00 H new ATOM 463 N PRO A 30 -0.893 7.136 -0.420 1.00 0.00 N ATOM 464 CA PRO A 30 -2.009 7.802 0.269 1.00 0.00 C ATOM 465 C PRO A 30 -2.524 9.033 -0.473 1.00 0.00 C ATOM 466 O PRO A 30 -1.755 9.750 -1.119 1.00 0.00 O ATOM 467 CB PRO A 30 -1.411 8.205 1.618 1.00 0.00 C ATOM 468 CG PRO A 30 -0.247 7.295 1.800 1.00 0.00 C ATOM 469 CD PRO A 30 0.310 7.077 0.424 1.00 0.00 C ATOM 0 HA PRO A 30 -2.875 7.144 0.346 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.101 9.250 1.618 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.136 8.088 2.424 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.499 7.739 2.460 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.553 6.352 2.254 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.034 7.846 0.153 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.818 6.116 0.339 1.00 0.00 H new