USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 214 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 172:sc= -0.0138 (180deg=-0.108) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HE2:sc= -3.26 K(o=-3.3,f=-6.4!) USER MOD Single : A 20 ASN : amide:sc= -0.819 K(o=-0.82,f=-0.3) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 31:sc= 0.832 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.876 USER MOD Single : A 32 ASN : amide:sc= -0.658 K(o=-0.66,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 36 N PHE A 4 -13.536 -0.369 -0.909 1.00 0.00 N ATOM 37 CA PHE A 4 -13.014 -1.114 -2.103 1.00 0.00 C ATOM 38 C PHE A 4 -11.483 -1.220 -2.036 1.00 0.00 C ATOM 39 O PHE A 4 -10.779 -0.791 -2.935 1.00 0.00 O ATOM 40 CB PHE A 4 -13.438 -0.290 -3.322 1.00 0.00 C ATOM 41 CG PHE A 4 -14.922 -0.461 -3.568 1.00 0.00 C ATOM 42 CD1 PHE A 4 -15.443 -1.723 -3.878 1.00 0.00 C ATOM 43 CD2 PHE A 4 -15.773 0.649 -3.499 1.00 0.00 C ATOM 44 CE1 PHE A 4 -16.815 -1.878 -4.108 1.00 0.00 C ATOM 45 CE2 PHE A 4 -17.146 0.494 -3.731 1.00 0.00 C ATOM 46 CZ PHE A 4 -17.666 -0.768 -4.040 1.00 0.00 C ATOM 0 HA PHE A 4 -13.406 -2.130 -2.148 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -13.206 0.763 -3.159 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -12.876 -0.608 -4.200 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -14.786 -2.578 -3.940 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -15.371 1.624 -3.267 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -17.217 -2.854 -4.338 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -17.803 1.349 -3.671 1.00 0.00 H new ATOM 0 HZ PHE A 4 -18.723 -0.886 -4.226 1.00 0.00 H new ATOM 56 N CYS A 5 -10.964 -1.793 -0.982 1.00 0.00 N ATOM 57 CA CYS A 5 -9.480 -1.935 -0.852 1.00 0.00 C ATOM 58 C CYS A 5 -9.143 -2.926 0.262 1.00 0.00 C ATOM 59 O CYS A 5 -9.939 -3.162 1.153 1.00 0.00 O ATOM 60 CB CYS A 5 -8.957 -0.533 -0.511 1.00 0.00 C ATOM 61 SG CYS A 5 -10.012 0.252 0.741 1.00 0.00 S ATOM 0 H CYS A 5 -11.503 -2.170 -0.203 1.00 0.00 H new ATOM 0 HA CYS A 5 -9.025 -2.316 -1.766 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -7.933 -0.600 -0.142 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -8.932 0.081 -1.411 1.00 0.00 H new ATOM 66 N LYS A 6 -7.973 -3.510 0.220 1.00 0.00 N ATOM 67 CA LYS A 6 -7.586 -4.489 1.272 1.00 0.00 C ATOM 68 C LYS A 6 -7.330 -3.753 2.593 1.00 0.00 C ATOM 69 O LYS A 6 -7.223 -2.538 2.630 1.00 0.00 O ATOM 70 CB LYS A 6 -6.309 -5.159 0.746 1.00 0.00 C ATOM 71 CG LYS A 6 -6.246 -6.611 1.230 1.00 0.00 C ATOM 72 CD LYS A 6 -6.080 -7.557 0.028 1.00 0.00 C ATOM 73 CE LYS A 6 -7.224 -7.343 -0.979 1.00 0.00 C ATOM 74 NZ LYS A 6 -8.338 -8.222 -0.515 1.00 0.00 N ATOM 0 H LYS A 6 -7.269 -3.349 -0.501 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.363 -5.227 1.470 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.294 -5.129 -0.343 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.432 -4.612 1.092 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.413 -6.737 1.921 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.155 -6.861 1.778 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.121 -7.376 -0.457 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.075 -8.592 0.369 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.534 -6.298 -1.004 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.911 -7.607 -1.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.149 -8.123 -1.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.019 -9.212 -0.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.623 -7.944 0.446 1.00 0.00 H new ATOM 88 N ALA A 7 -7.239 -4.475 3.676 1.00 0.00 N ATOM 89 CA ALA A 7 -7.008 -3.812 5.001 1.00 0.00 C ATOM 90 C ALA A 7 -5.550 -3.935 5.434 1.00 0.00 C ATOM 91 O ALA A 7 -4.738 -4.532 4.759 1.00 0.00 O ATOM 92 CB ALA A 7 -7.920 -4.554 5.979 1.00 0.00 C ATOM 0 H ALA A 7 -7.314 -5.492 3.706 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.225 -2.745 4.959 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.809 -4.127 6.976 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.956 -4.456 5.656 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.646 -5.609 6.004 1.00 0.00 H new ATOM 98 N ASP A 8 -5.220 -3.368 6.565 1.00 0.00 N ATOM 99 CA ASP A 8 -3.813 -3.441 7.066 1.00 0.00 C ATOM 100 C ASP A 8 -3.456 -4.892 7.418 1.00 0.00 C ATOM 101 O ASP A 8 -4.263 -5.793 7.263 1.00 0.00 O ATOM 102 CB ASP A 8 -3.782 -2.545 8.313 1.00 0.00 C ATOM 103 CG ASP A 8 -3.419 -1.109 7.922 1.00 0.00 C ATOM 104 OD1 ASP A 8 -3.855 -0.660 6.873 1.00 0.00 O ATOM 105 OD2 ASP A 8 -2.713 -0.479 8.685 1.00 0.00 O ATOM 0 H ASP A 8 -5.866 -2.856 7.166 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.088 -3.111 6.322 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.754 -2.561 8.806 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -3.055 -2.930 9.029 1.00 0.00 H new ATOM 110 N GLU A 9 -2.247 -5.123 7.880 1.00 0.00 N ATOM 111 CA GLU A 9 -1.791 -6.507 8.246 1.00 0.00 C ATOM 112 C GLU A 9 -1.577 -7.362 6.987 1.00 0.00 C ATOM 113 O GLU A 9 -0.503 -7.863 6.755 1.00 0.00 O ATOM 114 CB GLU A 9 -2.898 -7.093 9.133 1.00 0.00 C ATOM 115 CG GLU A 9 -2.278 -7.778 10.358 1.00 0.00 C ATOM 116 CD GLU A 9 -2.084 -6.754 11.477 1.00 0.00 C ATOM 117 OE1 GLU A 9 -3.067 -6.376 12.089 1.00 0.00 O ATOM 118 OE2 GLU A 9 -0.950 -6.374 11.716 1.00 0.00 O ATOM 0 H GLU A 9 -1.544 -4.398 8.021 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.835 -6.489 8.769 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.577 -6.302 9.452 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.490 -7.811 8.565 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.923 -8.587 10.700 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.321 -8.225 10.091 1.00 0.00 H new ATOM 125 N LYS A 10 -2.583 -7.508 6.169 1.00 0.00 N ATOM 126 CA LYS A 10 -2.444 -8.326 4.909 1.00 0.00 C ATOM 127 C LYS A 10 -1.751 -7.495 3.820 1.00 0.00 C ATOM 128 O LYS A 10 -2.341 -6.589 3.276 1.00 0.00 O ATOM 129 CB LYS A 10 -3.878 -8.712 4.486 1.00 0.00 C ATOM 130 CG LYS A 10 -4.809 -7.491 4.494 1.00 0.00 C ATOM 131 CD LYS A 10 -5.849 -7.636 5.615 1.00 0.00 C ATOM 132 CE LYS A 10 -7.102 -8.335 5.071 1.00 0.00 C ATOM 133 NZ LYS A 10 -7.052 -9.722 5.613 1.00 0.00 N ATOM 0 H LYS A 10 -3.505 -7.097 6.312 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.836 -9.217 5.067 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.860 -9.152 3.489 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.267 -9.473 5.163 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.228 -6.580 4.640 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.310 -7.398 3.530 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.430 -8.211 6.441 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.111 -6.655 6.010 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.008 -7.821 5.391 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.107 -8.340 3.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.942 -10.213 5.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.258 -10.235 5.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.921 -9.687 6.644 1.00 0.00 H new ATOM 162 N CYS A 12 0.588 -6.763 0.166 1.00 0.00 N ATOM 163 CA CYS A 12 0.307 -7.051 -1.280 1.00 0.00 C ATOM 164 C CYS A 12 1.618 -7.007 -2.082 1.00 0.00 C ATOM 165 O CYS A 12 2.697 -6.958 -1.517 1.00 0.00 O ATOM 166 CB CYS A 12 -0.660 -5.944 -1.745 1.00 0.00 C ATOM 167 SG CYS A 12 0.279 -4.534 -2.410 1.00 0.00 S ATOM 0 HA CYS A 12 -0.128 -8.040 -1.428 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.333 -6.335 -2.508 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.280 -5.617 -0.910 1.00 0.00 H new ATOM 172 N GLU A 13 1.530 -7.020 -3.391 1.00 0.00 N ATOM 173 CA GLU A 13 2.766 -6.968 -4.234 1.00 0.00 C ATOM 174 C GLU A 13 3.132 -5.511 -4.530 1.00 0.00 C ATOM 175 O GLU A 13 4.284 -5.128 -4.461 1.00 0.00 O ATOM 176 CB GLU A 13 2.429 -7.695 -5.550 1.00 0.00 C ATOM 177 CG GLU A 13 1.527 -8.912 -5.288 1.00 0.00 C ATOM 178 CD GLU A 13 0.092 -8.587 -5.710 1.00 0.00 C ATOM 179 OE1 GLU A 13 -0.552 -7.829 -5.007 1.00 0.00 O ATOM 180 OE2 GLU A 13 -0.340 -9.103 -6.725 1.00 0.00 O ATOM 0 H GLU A 13 0.654 -7.064 -3.912 1.00 0.00 H new ATOM 0 HA GLU A 13 3.610 -7.434 -3.726 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.930 -7.007 -6.233 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.349 -8.017 -6.038 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.893 -9.775 -5.843 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.555 -9.177 -4.231 1.00 0.00 H new ATOM 187 N TYR A 14 2.160 -4.700 -4.871 1.00 0.00 N ATOM 188 CA TYR A 14 2.445 -3.265 -5.187 1.00 0.00 C ATOM 189 C TYR A 14 2.230 -2.399 -3.934 1.00 0.00 C ATOM 190 O TYR A 14 2.769 -2.690 -2.884 1.00 0.00 O ATOM 191 CB TYR A 14 1.449 -2.883 -6.301 1.00 0.00 C ATOM 192 CG TYR A 14 1.457 -3.933 -7.382 1.00 0.00 C ATOM 193 CD1 TYR A 14 2.506 -3.982 -8.307 1.00 0.00 C ATOM 194 CD2 TYR A 14 0.419 -4.865 -7.450 1.00 0.00 C ATOM 195 CE1 TYR A 14 2.514 -4.967 -9.302 1.00 0.00 C ATOM 196 CE2 TYR A 14 0.429 -5.852 -8.444 1.00 0.00 C ATOM 197 CZ TYR A 14 1.479 -5.903 -9.372 1.00 0.00 C ATOM 198 OH TYR A 14 1.494 -6.877 -10.350 1.00 0.00 O ATOM 0 H TYR A 14 1.179 -4.971 -4.944 1.00 0.00 H new ATOM 0 HA TYR A 14 3.475 -3.109 -5.507 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.446 -2.785 -5.885 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.716 -1.914 -6.722 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.308 -3.261 -8.253 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.391 -4.825 -6.737 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.322 -5.003 -10.017 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.372 -6.574 -8.496 1.00 0.00 H new ATOM 0 HH TYR A 14 0.702 -7.447 -10.256 1.00 0.00 H new ATOM 208 N HIS A 15 1.462 -1.335 -4.029 1.00 0.00 N ATOM 209 CA HIS A 15 1.244 -0.470 -2.830 1.00 0.00 C ATOM 210 C HIS A 15 -0.202 0.058 -2.749 1.00 0.00 C ATOM 211 O HIS A 15 -0.519 0.821 -1.856 1.00 0.00 O ATOM 212 CB HIS A 15 2.213 0.699 -3.018 1.00 0.00 C ATOM 213 CG HIS A 15 3.171 0.767 -1.861 1.00 0.00 C ATOM 214 ND1 HIS A 15 3.912 1.905 -1.594 1.00 0.00 N ATOM 215 CD2 HIS A 15 3.523 -0.147 -0.897 1.00 0.00 C ATOM 216 CE1 HIS A 15 4.667 1.651 -0.509 1.00 0.00 C ATOM 217 NE2 HIS A 15 4.469 0.413 -0.046 1.00 0.00 N ATOM 0 H HIS A 15 0.983 -1.034 -4.878 1.00 0.00 H new ATOM 0 HA HIS A 15 1.412 -1.027 -1.908 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.765 0.578 -3.950 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.657 1.633 -3.095 1.00 0.00 H new ATOM 0 HD1 HIS A 15 3.890 2.777 -2.123 1.00 0.00 H new ATOM 0 HD2 HIS A 15 3.125 -1.148 -0.813 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.350 2.361 -0.066 1.00 0.00 H new ATOM 225 N ALA A 16 -1.079 -0.317 -3.658 1.00 0.00 N ATOM 226 CA ALA A 16 -2.485 0.210 -3.599 1.00 0.00 C ATOM 227 C ALA A 16 -3.503 -0.878 -3.227 1.00 0.00 C ATOM 228 O ALA A 16 -4.671 -0.587 -3.048 1.00 0.00 O ATOM 229 CB ALA A 16 -2.764 0.746 -5.003 1.00 0.00 C ATOM 0 H ALA A 16 -0.885 -0.957 -4.428 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.582 0.974 -2.828 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.775 1.150 -5.044 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.049 1.533 -5.241 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.667 -0.063 -5.727 1.00 0.00 H new ATOM 235 N ASP A 17 -3.089 -2.117 -3.108 1.00 0.00 N ATOM 236 CA ASP A 17 -4.059 -3.197 -2.747 1.00 0.00 C ATOM 237 C ASP A 17 -4.849 -2.812 -1.487 1.00 0.00 C ATOM 238 O ASP A 17 -6.057 -2.941 -1.431 1.00 0.00 O ATOM 239 CB ASP A 17 -3.200 -4.434 -2.476 1.00 0.00 C ATOM 240 CG ASP A 17 -4.041 -5.699 -2.653 1.00 0.00 C ATOM 241 OD1 ASP A 17 -5.200 -5.679 -2.281 1.00 0.00 O ATOM 242 OD2 ASP A 17 -3.508 -6.669 -3.152 1.00 0.00 O ATOM 0 H ASP A 17 -2.126 -2.425 -3.245 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.788 -3.369 -3.539 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.350 -4.454 -3.158 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.797 -4.393 -1.464 1.00 0.00 H new ATOM 247 N CYS A 18 -4.173 -2.333 -0.476 1.00 0.00 N ATOM 248 CA CYS A 18 -4.885 -1.937 0.779 1.00 0.00 C ATOM 249 C CYS A 18 -5.341 -0.482 0.692 1.00 0.00 C ATOM 250 O CYS A 18 -4.809 0.294 -0.072 1.00 0.00 O ATOM 251 CB CYS A 18 -3.869 -2.108 1.905 1.00 0.00 C ATOM 252 SG CYS A 18 -3.715 -3.863 2.307 1.00 0.00 S ATOM 0 H CYS A 18 -3.162 -2.198 -0.463 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.774 -2.545 0.946 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.902 -1.706 1.602 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.186 -1.548 2.785 1.00 0.00 H new ATOM 257 N CYS A 19 -6.317 -0.109 1.482 1.00 0.00 N ATOM 258 CA CYS A 19 -6.824 1.307 1.452 1.00 0.00 C ATOM 259 C CYS A 19 -5.694 2.330 1.676 1.00 0.00 C ATOM 260 O CYS A 19 -5.894 3.510 1.478 1.00 0.00 O ATOM 261 CB CYS A 19 -7.862 1.399 2.579 1.00 0.00 C ATOM 262 SG CYS A 19 -9.014 -0.001 2.483 1.00 0.00 S ATOM 0 H CYS A 19 -6.788 -0.721 2.148 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.251 1.543 0.477 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.360 1.401 3.547 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -8.411 2.338 2.502 1.00 0.00 H new ATOM 267 N ASN A 20 -4.518 1.901 2.080 1.00 0.00 N ATOM 268 CA ASN A 20 -3.401 2.874 2.300 1.00 0.00 C ATOM 269 C ASN A 20 -2.120 2.367 1.618 1.00 0.00 C ATOM 270 O ASN A 20 -1.807 2.774 0.522 1.00 0.00 O ATOM 271 CB ASN A 20 -3.233 2.978 3.823 1.00 0.00 C ATOM 272 CG ASN A 20 -4.597 3.219 4.469 1.00 0.00 C ATOM 273 OD1 ASN A 20 -5.010 4.348 4.644 1.00 0.00 O ATOM 274 ND2 ASN A 20 -5.318 2.202 4.834 1.00 0.00 N ATOM 0 H ASN A 20 -4.287 0.925 2.265 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.612 3.853 1.869 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.790 2.062 4.214 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -2.552 3.793 4.070 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -6.229 2.352 5.267 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.973 1.253 4.688 1.00 0.00 H new ATOM 281 N CYS A 21 -1.385 1.478 2.245 1.00 0.00 N ATOM 282 CA CYS A 21 -0.136 0.950 1.605 1.00 0.00 C ATOM 283 C CYS A 21 0.003 -0.544 1.909 1.00 0.00 C ATOM 284 O CYS A 21 -0.278 -0.987 3.006 1.00 0.00 O ATOM 285 CB CYS A 21 1.011 1.744 2.232 1.00 0.00 C ATOM 286 SG CYS A 21 1.195 3.319 1.351 1.00 0.00 S ATOM 0 H CYS A 21 -1.594 1.097 3.168 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.144 1.060 0.521 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.810 1.925 3.288 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.938 1.172 2.178 1.00 0.00 H new ATOM 291 N CYS A 22 0.417 -1.336 0.954 1.00 0.00 N ATOM 292 CA CYS A 22 0.546 -2.810 1.215 1.00 0.00 C ATOM 293 C CYS A 22 1.950 -3.312 0.865 1.00 0.00 C ATOM 294 O CYS A 22 2.174 -3.833 -0.209 1.00 0.00 O ATOM 295 CB CYS A 22 -0.508 -3.486 0.321 1.00 0.00 C ATOM 296 SG CYS A 22 -0.356 -2.911 -1.385 1.00 0.00 S ATOM 0 H CYS A 22 0.670 -1.035 0.013 1.00 0.00 H new ATOM 0 HA CYS A 22 0.390 -3.039 2.269 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.384 -4.568 0.358 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.507 -3.266 0.697 1.00 0.00 H new ATOM 301 N LEU A 23 2.893 -3.191 1.770 1.00 0.00 N ATOM 302 CA LEU A 23 4.273 -3.679 1.461 1.00 0.00 C ATOM 303 C LEU A 23 4.308 -5.195 1.578 1.00 0.00 C ATOM 304 O LEU A 23 3.639 -5.757 2.410 1.00 0.00 O ATOM 305 CB LEU A 23 5.182 -3.044 2.516 1.00 0.00 C ATOM 306 CG LEU A 23 5.593 -1.642 2.062 1.00 0.00 C ATOM 307 CD1 LEU A 23 6.197 -0.883 3.239 1.00 0.00 C ATOM 308 CD2 LEU A 23 6.633 -1.747 0.943 1.00 0.00 C ATOM 0 H LEU A 23 2.769 -2.781 2.696 1.00 0.00 H new ATOM 0 HA LEU A 23 4.590 -3.414 0.452 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.663 -2.990 3.473 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.067 -3.662 2.668 1.00 0.00 H new ATOM 0 HG LEU A 23 4.715 -1.111 1.694 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.490 0.116 2.916 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.460 -0.804 4.038 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.073 -1.417 3.605 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.924 -0.747 0.622 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.510 -2.280 1.310 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.206 -2.289 0.099 1.00 0.00 H new ATOM 320 N SER A 24 5.067 -5.857 0.741 1.00 0.00 N ATOM 321 CA SER A 24 5.128 -7.359 0.781 1.00 0.00 C ATOM 322 C SER A 24 5.195 -7.888 2.217 1.00 0.00 C ATOM 323 O SER A 24 4.651 -8.932 2.527 1.00 0.00 O ATOM 324 CB SER A 24 6.391 -7.739 0.005 1.00 0.00 C ATOM 325 OG SER A 24 6.207 -9.013 -0.601 1.00 0.00 O ATOM 0 H SER A 24 5.652 -5.423 0.026 1.00 0.00 H new ATOM 0 HA SER A 24 4.231 -7.798 0.344 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.603 -6.989 -0.757 1.00 0.00 H new ATOM 0 HB3 SER A 24 7.250 -7.764 0.676 1.00 0.00 H new ATOM 0 HG SER A 24 7.014 -9.258 -1.100 1.00 0.00 H new ATOM 331 N GLY A 25 5.851 -7.182 3.092 1.00 0.00 N ATOM 332 CA GLY A 25 5.942 -7.644 4.501 1.00 0.00 C ATOM 333 C GLY A 25 4.548 -7.603 5.134 1.00 0.00 C ATOM 334 O GLY A 25 4.063 -8.604 5.618 1.00 0.00 O ATOM 0 H GLY A 25 6.329 -6.303 2.891 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.342 -8.657 4.539 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.628 -7.009 5.061 1.00 0.00 H new ATOM 338 N ILE A 26 3.908 -6.454 5.128 1.00 0.00 N ATOM 339 CA ILE A 26 2.541 -6.327 5.746 1.00 0.00 C ATOM 340 C ILE A 26 1.829 -5.068 5.207 1.00 0.00 C ATOM 341 O ILE A 26 2.461 -4.149 4.705 1.00 0.00 O ATOM 342 CB ILE A 26 2.800 -6.151 7.266 1.00 0.00 C ATOM 343 CG1 ILE A 26 3.199 -7.480 7.932 1.00 0.00 C ATOM 344 CG2 ILE A 26 1.543 -5.619 7.971 1.00 0.00 C ATOM 345 CD1 ILE A 26 2.075 -8.505 7.775 1.00 0.00 C ATOM 0 H ILE A 26 4.274 -5.594 4.720 1.00 0.00 H new ATOM 0 HA ILE A 26 1.914 -7.190 5.521 1.00 0.00 H new ATOM 0 HB ILE A 26 3.619 -5.439 7.365 1.00 0.00 H new ATOM 0 HG12 ILE A 26 4.115 -7.861 7.481 1.00 0.00 H new ATOM 0 HG13 ILE A 26 3.408 -7.317 8.989 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.745 -5.502 9.036 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.268 -4.654 7.546 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.723 -6.323 7.832 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.368 -9.442 8.250 1.00 0.00 H new ATOM 0 HD12 ILE A 26 1.169 -8.126 8.248 1.00 0.00 H new ATOM 0 HD13 ILE A 26 1.886 -8.679 6.716 1.00 0.00 H new ATOM 357 N CYS A 27 0.522 -5.004 5.330 1.00 0.00 N ATOM 358 CA CYS A 27 -0.207 -3.781 4.854 1.00 0.00 C ATOM 359 C CYS A 27 -0.268 -2.745 5.977 1.00 0.00 C ATOM 360 O CYS A 27 -0.406 -3.085 7.137 1.00 0.00 O ATOM 361 CB CYS A 27 -1.611 -4.227 4.458 1.00 0.00 C ATOM 362 SG CYS A 27 -1.749 -4.117 2.661 1.00 0.00 S ATOM 0 H CYS A 27 -0.065 -5.734 5.733 1.00 0.00 H new ATOM 0 HA CYS A 27 0.301 -3.321 4.006 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.794 -5.248 4.792 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.360 -3.596 4.937 1.00 0.00 H new ATOM 367 N ALA A 28 -0.160 -1.487 5.637 1.00 0.00 N ATOM 368 CA ALA A 28 -0.195 -0.420 6.681 1.00 0.00 C ATOM 369 C ALA A 28 -0.747 0.893 6.093 1.00 0.00 C ATOM 370 O ALA A 28 -1.114 0.943 4.928 1.00 0.00 O ATOM 371 CB ALA A 28 1.275 -0.256 7.104 1.00 0.00 C ATOM 0 H ALA A 28 -0.049 -1.152 4.680 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.842 -0.674 7.521 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.349 0.512 7.873 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.648 -1.201 7.498 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.872 0.037 6.240 1.00 0.00 H new ATOM 392 N SER A 30 -0.646 4.958 4.812 1.00 0.00 N ATOM 393 CA SER A 30 0.249 5.577 3.783 1.00 0.00 C ATOM 394 C SER A 30 1.664 5.705 4.361 1.00 0.00 C ATOM 395 O SER A 30 2.643 5.444 3.693 1.00 0.00 O ATOM 396 CB SER A 30 -0.358 6.955 3.496 1.00 0.00 C ATOM 397 OG SER A 30 -1.778 6.859 3.557 1.00 0.00 O ATOM 0 HA SER A 30 0.323 4.985 2.871 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.002 7.683 4.223 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.046 7.306 2.512 1.00 0.00 H new ATOM 0 HG SER A 30 -2.032 6.167 4.203 1.00 0.00 H new ATOM 403 N THR A 31 1.771 6.082 5.607 1.00 0.00 N ATOM 404 CA THR A 31 3.108 6.197 6.245 1.00 0.00 C ATOM 405 C THR A 31 2.962 6.203 7.771 1.00 0.00 C ATOM 406 O THR A 31 1.878 6.323 8.300 1.00 0.00 O ATOM 407 CB THR A 31 3.697 7.530 5.738 1.00 0.00 C ATOM 408 OG1 THR A 31 5.017 7.304 5.275 1.00 0.00 O ATOM 409 CG2 THR A 31 3.742 8.567 6.863 1.00 0.00 C ATOM 0 H THR A 31 0.983 6.316 6.211 1.00 0.00 H new ATOM 0 HA THR A 31 3.758 5.359 5.993 1.00 0.00 H new ATOM 0 HB THR A 31 3.065 7.907 4.934 1.00 0.00 H new ATOM 0 HG1 THR A 31 5.398 8.146 4.949 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.161 9.499 6.483 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.732 8.747 7.232 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.365 8.195 7.676 1.00 0.00 H new ATOM 417 N ASN A 32 4.062 6.105 8.460 1.00 0.00 N ATOM 418 CA ASN A 32 4.046 6.135 9.960 1.00 0.00 C ATOM 419 C ASN A 32 5.085 7.148 10.445 1.00 0.00 C ATOM 420 O ASN A 32 4.863 7.900 11.375 1.00 0.00 O ATOM 421 CB ASN A 32 4.434 4.717 10.435 1.00 0.00 C ATOM 422 CG ASN A 32 3.665 3.651 9.650 1.00 0.00 C ATOM 423 OD1 ASN A 32 2.464 3.543 9.749 1.00 0.00 O ATOM 424 ND2 ASN A 32 4.326 2.851 8.874 1.00 0.00 N ATOM 0 H ASN A 32 4.989 6.004 8.047 1.00 0.00 H new ATOM 0 HA ASN A 32 3.069 6.421 10.350 1.00 0.00 H new ATOM 0 HB2 ASN A 32 5.506 4.566 10.307 1.00 0.00 H new ATOM 0 HB3 ASN A 32 4.222 4.615 11.499 1.00 0.00 H new ATOM 0 HD21 ASN A 32 3.834 2.130 8.346 1.00 0.00 H new ATOM 0 HD22 ASN A 32 5.338 2.942 8.791 1.00 0.00 H new ATOM 431 N TRP A 33 6.225 7.159 9.803 1.00 0.00 N ATOM 432 CA TRP A 33 7.325 8.096 10.178 1.00 0.00 C ATOM 433 C TRP A 33 8.317 8.223 9.003 1.00 0.00 C ATOM 434 O TRP A 33 8.041 8.917 8.044 1.00 0.00 O ATOM 435 CB TRP A 33 7.995 7.510 11.449 1.00 0.00 C ATOM 436 CG TRP A 33 7.947 6.004 11.463 1.00 0.00 C ATOM 437 CD1 TRP A 33 7.964 5.214 10.367 1.00 0.00 C ATOM 438 CD2 TRP A 33 7.892 5.107 12.604 1.00 0.00 C ATOM 439 NE1 TRP A 33 7.917 3.884 10.763 1.00 0.00 N ATOM 440 CE2 TRP A 33 7.868 3.772 12.136 1.00 0.00 C ATOM 441 CE3 TRP A 33 7.850 5.323 13.990 1.00 0.00 C ATOM 442 CZ2 TRP A 33 7.813 2.691 13.016 1.00 0.00 C ATOM 443 CZ3 TRP A 33 7.794 4.237 14.878 1.00 0.00 C ATOM 444 CH2 TRP A 33 7.769 2.924 14.388 1.00 0.00 C ATOM 0 H TRP A 33 6.443 6.545 9.018 1.00 0.00 H new ATOM 0 HA TRP A 33 6.957 9.100 10.389 1.00 0.00 H new ATOM 0 HB2 TRP A 33 9.032 7.841 11.499 1.00 0.00 H new ATOM 0 HB3 TRP A 33 7.494 7.898 12.336 1.00 0.00 H new ATOM 0 HD1 TRP A 33 8.007 5.562 9.345 1.00 0.00 H new ATOM 0 HE1 TRP A 33 7.919 3.092 10.121 1.00 0.00 H new ATOM 0 HE3 TRP A 33 7.861 6.332 14.376 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 7.805 1.680 12.636 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 7.770 4.414 15.943 1.00 0.00 H new ATOM 0 HH2 TRP A 33 7.716 2.093 15.075 1.00 0.00 H new ATOM 455 N ILE A 34 9.461 7.574 9.056 1.00 0.00 N ATOM 456 CA ILE A 34 10.442 7.685 7.924 1.00 0.00 C ATOM 457 C ILE A 34 10.670 6.320 7.240 1.00 0.00 C ATOM 458 O ILE A 34 11.144 6.254 6.125 1.00 0.00 O ATOM 459 CB ILE A 34 11.740 8.177 8.581 1.00 0.00 C ATOM 460 CG1 ILE A 34 11.465 9.447 9.401 1.00 0.00 C ATOM 461 CG2 ILE A 34 12.774 8.509 7.505 1.00 0.00 C ATOM 462 CD1 ILE A 34 12.414 9.498 10.597 1.00 0.00 C ATOM 0 H ILE A 34 9.756 6.977 9.828 1.00 0.00 H new ATOM 0 HA ILE A 34 10.084 8.358 7.145 1.00 0.00 H new ATOM 0 HB ILE A 34 12.119 7.389 9.232 1.00 0.00 H new ATOM 0 HG12 ILE A 34 11.600 10.331 8.778 1.00 0.00 H new ATOM 0 HG13 ILE A 34 10.430 9.454 9.744 1.00 0.00 H new ATOM 0 HG21 ILE A 34 13.692 8.857 7.978 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.985 7.617 6.916 1.00 0.00 H new ATOM 0 HG23 ILE A 34 12.383 9.290 6.853 1.00 0.00 H new ATOM 0 HD11 ILE A 34 12.219 10.399 11.178 1.00 0.00 H new ATOM 0 HD12 ILE A 34 12.257 8.620 11.224 1.00 0.00 H new ATOM 0 HD13 ILE A 34 13.445 9.511 10.243 1.00 0.00 H new ATOM 474 N LEU A 35 10.357 5.246 7.912 1.00 0.00 N ATOM 475 CA LEU A 35 10.576 3.877 7.322 1.00 0.00 C ATOM 476 C LEU A 35 9.800 3.673 6.002 1.00 0.00 C ATOM 477 O LEU A 35 10.378 3.247 5.019 1.00 0.00 O ATOM 478 CB LEU A 35 10.086 2.892 8.397 1.00 0.00 C ATOM 479 CG LEU A 35 10.637 1.491 8.101 1.00 0.00 C ATOM 480 CD1 LEU A 35 11.156 0.860 9.393 1.00 0.00 C ATOM 481 CD2 LEU A 35 9.516 0.618 7.528 1.00 0.00 C ATOM 0 H LEU A 35 9.956 5.249 8.850 1.00 0.00 H new ATOM 0 HA LEU A 35 11.625 3.729 7.066 1.00 0.00 H new ATOM 0 HB2 LEU A 35 10.413 3.222 9.383 1.00 0.00 H new ATOM 0 HB3 LEU A 35 8.996 2.869 8.414 1.00 0.00 H new ATOM 0 HG LEU A 35 11.452 1.566 7.381 1.00 0.00 H new ATOM 0 HD11 LEU A 35 11.547 -0.135 9.180 1.00 0.00 H new ATOM 0 HD12 LEU A 35 11.950 1.481 9.808 1.00 0.00 H new ATOM 0 HD13 LEU A 35 10.342 0.784 10.113 1.00 0.00 H new ATOM 0 HD21 LEU A 35 9.903 -0.379 7.316 1.00 0.00 H new ATOM 0 HD22 LEU A 35 8.705 0.546 8.252 1.00 0.00 H new ATOM 0 HD23 LEU A 35 9.141 1.065 6.607 1.00 0.00 H new ATOM 493 N PRO A 36 8.514 3.945 6.016 1.00 0.00 N ATOM 494 CA PRO A 36 7.696 3.736 4.793 1.00 0.00 C ATOM 495 C PRO A 36 7.948 4.838 3.759 1.00 0.00 C ATOM 496 O PRO A 36 8.193 5.974 4.104 1.00 0.00 O ATOM 497 CB PRO A 36 6.264 3.792 5.300 1.00 0.00 C ATOM 498 CG PRO A 36 6.329 4.607 6.555 1.00 0.00 C ATOM 499 CD PRO A 36 7.711 4.446 7.135 1.00 0.00 C ATOM 0 HA PRO A 36 7.933 2.799 4.290 1.00 0.00 H new ATOM 0 HB2 PRO A 36 5.603 4.251 4.565 1.00 0.00 H new ATOM 0 HB3 PRO A 36 5.876 2.793 5.498 1.00 0.00 H new ATOM 0 HG2 PRO A 36 6.124 5.656 6.341 1.00 0.00 H new ATOM 0 HG3 PRO A 36 5.574 4.274 7.267 1.00 0.00 H new ATOM 0 HD2 PRO A 36 8.098 5.393 7.510 1.00 0.00 H new ATOM 0 HD3 PRO A 36 7.713 3.747 7.971 1.00 0.00 H new ATOM 507 N GLY A 37 7.867 4.505 2.499 1.00 0.00 N ATOM 508 CA GLY A 37 8.088 5.522 1.430 1.00 0.00 C ATOM 509 C GLY A 37 6.950 5.435 0.423 1.00 0.00 C ATOM 510 O GLY A 37 7.165 5.174 -0.745 1.00 0.00 O ATOM 0 H GLY A 37 7.656 3.566 2.162 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.132 6.521 1.864 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.043 5.347 0.935 1.00 0.00 H new ATOM 514 N CYS A 38 5.731 5.638 0.863 1.00 0.00 N ATOM 515 CA CYS A 38 4.578 5.547 -0.085 1.00 0.00 C ATOM 516 C CYS A 38 4.485 6.818 -0.945 1.00 0.00 C ATOM 517 O CYS A 38 3.607 7.645 -0.758 1.00 0.00 O ATOM 518 CB CYS A 38 3.331 5.402 0.799 1.00 0.00 C ATOM 519 SG CYS A 38 3.181 3.690 1.380 1.00 0.00 S ATOM 0 H CYS A 38 5.487 5.861 1.828 1.00 0.00 H new ATOM 0 HA CYS A 38 4.686 4.708 -0.773 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.397 6.080 1.650 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.441 5.683 0.236 1.00 0.00 H new