USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 268 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 1 GLY N :NH3+ 172:sc= 0.652 (180deg=0.616) USER MOD Single : A 6 ASN : amide:sc= 0.065 K(o=0.065,f=-5.8!) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 GLN :FLIP amide:sc= 0.875 F(o=-0.017,f=0.88) USER MOD Single : A 11 HIS :FLIP no HD1:sc= -1.83 F(o=-2.7,f=-1.8) USER MOD Single : A 13 HIS : no HD1:sc= -0.694 K(o=-0.69,f=-1.9) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -28:sc= 0.931 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HE2:sc= -0.536 K(o=-0.54,f=-1.5) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= -0.524 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.908 4.377 2.276 1.00 0.00 N ATOM 2 CA GLY A 1 -6.768 5.255 2.676 1.00 0.00 C ATOM 3 C GLY A 1 -5.541 4.958 1.804 1.00 0.00 C ATOM 4 O GLY A 1 -5.503 3.978 1.081 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.687 4.488 2.956 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.236 4.645 1.326 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.596 3.385 2.267 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.052 6.302 2.573 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.525 5.093 3.726 1.00 0.00 H new ATOM 10 N PHE A 2 -4.538 5.804 1.879 1.00 0.00 N ATOM 11 CA PHE A 2 -3.287 5.603 1.069 1.00 0.00 C ATOM 12 C PHE A 2 -3.630 5.519 -0.431 1.00 0.00 C ATOM 13 O PHE A 2 -2.945 4.864 -1.198 1.00 0.00 O ATOM 14 CB PHE A 2 -2.586 4.310 1.515 1.00 0.00 C ATOM 15 CG PHE A 2 -2.430 4.302 3.018 1.00 0.00 C ATOM 16 CD1 PHE A 2 -1.569 5.215 3.641 1.00 0.00 C ATOM 17 CD2 PHE A 2 -3.147 3.379 3.789 1.00 0.00 C ATOM 18 CE1 PHE A 2 -1.427 5.206 5.034 1.00 0.00 C ATOM 19 CE2 PHE A 2 -3.004 3.370 5.182 1.00 0.00 C ATOM 20 CZ PHE A 2 -2.144 4.283 5.804 1.00 0.00 C ATOM 0 H PHE A 2 -4.531 6.634 2.472 1.00 0.00 H new ATOM 0 HA PHE A 2 -2.621 6.451 1.230 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -3.165 3.443 1.196 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.609 4.233 1.039 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -1.015 5.926 3.047 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -3.810 2.674 3.310 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -0.764 5.911 5.514 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -3.557 2.658 5.777 1.00 0.00 H new ATOM 0 HZ PHE A 2 -2.034 4.275 6.878 1.00 0.00 H new ATOM 30 N GLY A 3 -4.683 6.186 -0.851 1.00 0.00 N ATOM 31 CA GLY A 3 -5.078 6.158 -2.290 1.00 0.00 C ATOM 32 C GLY A 3 -5.669 4.788 -2.650 1.00 0.00 C ATOM 33 O GLY A 3 -5.320 4.204 -3.656 1.00 0.00 O ATOM 0 H GLY A 3 -5.286 6.750 -0.252 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.809 6.941 -2.489 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.211 6.364 -2.917 1.00 0.00 H new ATOM 37 N CYS A 4 -6.567 4.278 -1.840 1.00 0.00 N ATOM 38 CA CYS A 4 -7.190 2.950 -2.139 1.00 0.00 C ATOM 39 C CYS A 4 -8.615 3.166 -2.675 1.00 0.00 C ATOM 40 O CYS A 4 -9.213 4.197 -2.427 1.00 0.00 O ATOM 41 CB CYS A 4 -7.245 2.107 -0.862 1.00 0.00 C ATOM 42 SG CYS A 4 -5.656 1.275 -0.617 1.00 0.00 S ATOM 0 H CYS A 4 -6.895 4.725 -0.984 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.593 2.429 -2.887 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.471 2.741 -0.005 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.046 1.371 -0.934 1.00 0.00 H new ATOM 47 N PRO A 5 -9.123 2.183 -3.392 1.00 0.00 N ATOM 48 CA PRO A 5 -8.401 0.925 -3.695 1.00 0.00 C ATOM 49 C PRO A 5 -7.447 1.077 -4.903 1.00 0.00 C ATOM 50 O PRO A 5 -7.079 0.094 -5.522 1.00 0.00 O ATOM 51 CB PRO A 5 -9.533 -0.051 -4.036 1.00 0.00 C ATOM 52 CG PRO A 5 -10.742 0.810 -4.476 1.00 0.00 C ATOM 53 CD PRO A 5 -10.490 2.235 -3.950 1.00 0.00 C ATOM 0 HA PRO A 5 -7.770 0.603 -2.867 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -9.231 -0.731 -4.833 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.788 -0.665 -3.172 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -10.841 0.811 -5.561 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -11.671 0.407 -4.071 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.566 2.973 -4.749 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.220 2.513 -3.189 1.00 0.00 H new ATOM 61 N ASN A 6 -7.046 2.287 -5.242 1.00 0.00 N ATOM 62 CA ASN A 6 -6.121 2.487 -6.406 1.00 0.00 C ATOM 63 C ASN A 6 -4.819 1.699 -6.189 1.00 0.00 C ATOM 64 O ASN A 6 -4.239 1.717 -5.118 1.00 0.00 O ATOM 65 CB ASN A 6 -5.796 3.978 -6.554 1.00 0.00 C ATOM 66 CG ASN A 6 -5.250 4.251 -7.956 1.00 0.00 C ATOM 67 OD1 ASN A 6 -4.063 4.135 -8.191 1.00 0.00 O ATOM 68 ND2 ASN A 6 -6.068 4.611 -8.907 1.00 0.00 N ATOM 0 H ASN A 6 -7.322 3.143 -4.760 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.609 2.127 -7.312 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.692 4.574 -6.380 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.064 4.276 -5.804 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -5.711 4.794 -9.845 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.064 4.709 -8.713 1.00 0.00 H new ATOM 75 N ASN A 7 -4.365 1.002 -7.206 1.00 0.00 N ATOM 76 CA ASN A 7 -3.108 0.195 -7.085 1.00 0.00 C ATOM 77 C ASN A 7 -1.881 1.109 -7.171 1.00 0.00 C ATOM 78 O ASN A 7 -0.929 0.945 -6.430 1.00 0.00 O ATOM 79 CB ASN A 7 -3.051 -0.836 -8.219 1.00 0.00 C ATOM 80 CG ASN A 7 -3.993 -2.003 -7.908 1.00 0.00 C ATOM 81 OD1 ASN A 7 -5.120 -2.027 -8.362 1.00 0.00 O ATOM 82 ND2 ASN A 7 -3.576 -2.979 -7.148 1.00 0.00 N ATOM 0 H ASN A 7 -4.815 0.958 -8.120 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.107 -0.314 -6.121 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.335 -0.369 -9.162 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.031 -1.202 -8.339 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -4.196 -3.761 -6.936 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -2.630 -2.960 -6.766 1.00 0.00 H new ATOM 89 N TYR A 8 -1.891 2.066 -8.071 1.00 0.00 N ATOM 90 CA TYR A 8 -0.726 2.992 -8.214 1.00 0.00 C ATOM 91 C TYR A 8 -0.546 3.799 -6.920 1.00 0.00 C ATOM 92 O TYR A 8 0.537 3.852 -6.365 1.00 0.00 O ATOM 93 CB TYR A 8 -0.974 3.943 -9.396 1.00 0.00 C ATOM 94 CG TYR A 8 -0.008 5.106 -9.343 1.00 0.00 C ATOM 95 CD1 TYR A 8 1.357 4.897 -9.573 1.00 0.00 C ATOM 96 CD2 TYR A 8 -0.479 6.394 -9.061 1.00 0.00 C ATOM 97 CE1 TYR A 8 2.248 5.973 -9.523 1.00 0.00 C ATOM 98 CE2 TYR A 8 0.412 7.471 -9.011 1.00 0.00 C ATOM 99 CZ TYR A 8 1.777 7.261 -9.241 1.00 0.00 C ATOM 100 OH TYR A 8 2.656 8.323 -9.193 1.00 0.00 O ATOM 0 H TYR A 8 -2.662 2.244 -8.715 1.00 0.00 H new ATOM 0 HA TYR A 8 0.180 2.415 -8.400 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -0.855 3.405 -10.336 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.000 4.311 -9.367 1.00 0.00 H new ATOM 0 HD1 TYR A 8 1.722 3.904 -9.789 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -1.532 6.556 -8.882 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.301 5.811 -9.702 1.00 0.00 H new ATOM 0 HE2 TYR A 8 0.047 8.464 -8.795 1.00 0.00 H new ATOM 0 HH TYR A 8 2.165 9.145 -8.986 1.00 0.00 H new ATOM 110 N GLN A 9 -1.597 4.426 -6.446 1.00 0.00 N ATOM 111 CA GLN A 9 -1.498 5.236 -5.194 1.00 0.00 C ATOM 112 C GLN A 9 -1.127 4.327 -4.016 1.00 0.00 C ATOM 113 O GLN A 9 -0.282 4.667 -3.208 1.00 0.00 O ATOM 114 CB GLN A 9 -2.839 5.921 -4.916 1.00 0.00 C ATOM 115 CG GLN A 9 -3.178 6.880 -6.064 1.00 0.00 C ATOM 116 CD GLN A 9 -2.378 8.175 -5.910 1.00 0.00 C ATOM 117 OE1 GLN A 9 -2.835 9.122 -5.136 1.00 0.00 O flip ATOM 118 NE2 GLN A 9 -1.326 8.329 -6.499 1.00 0.00 N flip ATOM 0 H GLN A 9 -2.522 4.410 -6.876 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.725 5.995 -5.318 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.625 5.173 -4.810 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.790 6.468 -3.975 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.949 6.412 -7.021 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.246 7.099 -6.064 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -0.967 7.590 -7.104 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -0.802 9.197 -6.388 1.00 0.00 H new ATOM 127 N CYS A 10 -1.744 3.171 -3.922 1.00 0.00 N ATOM 128 CA CYS A 10 -1.421 2.230 -2.806 1.00 0.00 C ATOM 129 C CYS A 10 0.037 1.782 -2.930 1.00 0.00 C ATOM 130 O CYS A 10 0.762 1.724 -1.953 1.00 0.00 O ATOM 131 CB CYS A 10 -2.331 1.006 -2.885 1.00 0.00 C ATOM 132 SG CYS A 10 -2.156 0.028 -1.372 1.00 0.00 S ATOM 0 H CYS A 10 -2.457 2.841 -4.572 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.574 2.734 -1.852 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.368 1.318 -3.012 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.071 0.401 -3.754 1.00 0.00 H new ATOM 137 N HIS A 11 0.467 1.475 -4.134 1.00 0.00 N ATOM 138 CA HIS A 11 1.879 1.039 -4.349 1.00 0.00 C ATOM 139 C HIS A 11 2.823 2.193 -3.995 1.00 0.00 C ATOM 140 O HIS A 11 3.848 1.993 -3.371 1.00 0.00 O ATOM 141 CB HIS A 11 2.075 0.644 -5.817 1.00 0.00 C ATOM 142 CG HIS A 11 3.245 -0.293 -5.939 1.00 0.00 C ATOM 143 ND1 HIS A 11 4.597 -0.089 -5.829 1.00 0.00 N flip ATOM 144 CD2 HIS A 11 3.087 -1.641 -6.216 1.00 0.00 C flip ATOM 145 CE1 HIS A 11 5.270 -1.288 -6.035 1.00 0.00 C flip ATOM 146 NE2 HIS A 11 4.314 -2.191 -6.264 1.00 0.00 N flip ATOM 0 H HIS A 11 -0.105 1.509 -4.978 1.00 0.00 H new ATOM 0 HA HIS A 11 2.099 0.181 -3.714 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.173 0.166 -6.198 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.245 1.534 -6.423 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.150 -2.156 -6.366 1.00 0.00 H new ATOM 0 HE1 HIS A 11 6.337 -1.453 -6.014 1.00 0.00 H new ATOM 0 HE2 HIS A 11 4.492 -3.178 -6.452 1.00 0.00 H new ATOM 154 N ARG A 12 2.473 3.400 -4.384 1.00 0.00 N ATOM 155 CA ARG A 12 3.331 4.587 -4.073 1.00 0.00 C ATOM 156 C ARG A 12 3.503 4.718 -2.552 1.00 0.00 C ATOM 157 O ARG A 12 4.564 5.074 -2.071 1.00 0.00 O ATOM 158 CB ARG A 12 2.665 5.852 -4.625 1.00 0.00 C ATOM 159 CG ARG A 12 3.712 6.956 -4.794 1.00 0.00 C ATOM 160 CD ARG A 12 3.223 8.238 -4.113 1.00 0.00 C ATOM 161 NE ARG A 12 4.075 8.525 -2.923 1.00 0.00 N ATOM 162 CZ ARG A 12 5.184 9.200 -3.061 1.00 0.00 C ATOM 163 NH1 ARG A 12 5.149 10.504 -3.149 1.00 0.00 N ATOM 164 NH2 ARG A 12 6.328 8.570 -3.114 1.00 0.00 N ATOM 0 H ARG A 12 1.623 3.612 -4.907 1.00 0.00 H new ATOM 0 HA ARG A 12 4.310 4.458 -4.534 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.192 5.637 -5.583 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.878 6.185 -3.948 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.661 6.641 -4.360 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.892 7.141 -5.853 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.264 9.073 -4.813 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.182 8.127 -3.810 1.00 0.00 H new ATOM 0 HE ARG A 12 3.791 8.194 -2.001 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.255 10.994 -3.110 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.015 11.031 -3.257 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.353 7.552 -3.048 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.195 9.096 -3.222 1.00 0.00 H new ATOM 178 N HIS A 13 2.466 4.425 -1.794 1.00 0.00 N ATOM 179 CA HIS A 13 2.557 4.519 -0.304 1.00 0.00 C ATOM 180 C HIS A 13 3.511 3.436 0.218 1.00 0.00 C ATOM 181 O HIS A 13 4.341 3.688 1.071 1.00 0.00 O ATOM 182 CB HIS A 13 1.162 4.323 0.309 1.00 0.00 C ATOM 183 CG HIS A 13 1.276 4.209 1.807 1.00 0.00 C ATOM 184 ND1 HIS A 13 1.784 5.234 2.588 1.00 0.00 N ATOM 185 CD2 HIS A 13 0.964 3.193 2.675 1.00 0.00 C ATOM 186 CE1 HIS A 13 1.765 4.816 3.867 1.00 0.00 C ATOM 187 NE2 HIS A 13 1.274 3.579 3.977 1.00 0.00 N ATOM 0 H HIS A 13 1.559 4.124 -2.150 1.00 0.00 H new ATOM 0 HA HIS A 13 2.938 5.501 -0.022 1.00 0.00 H new ATOM 0 HB2 HIS A 13 0.518 5.162 0.047 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.698 3.425 -0.099 1.00 0.00 H new ATOM 0 HD2 HIS A 13 0.543 2.240 2.392 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.105 5.409 4.703 1.00 0.00 H new ATOM 0 HE2 HIS A 13 1.152 3.034 4.831 1.00 0.00 H new ATOM 195 N CYS A 14 3.397 2.232 -0.290 1.00 0.00 N ATOM 196 CA CYS A 14 4.297 1.131 0.167 1.00 0.00 C ATOM 197 C CYS A 14 5.734 1.418 -0.292 1.00 0.00 C ATOM 198 O CYS A 14 6.689 1.056 0.373 1.00 0.00 O ATOM 199 CB CYS A 14 3.822 -0.196 -0.425 1.00 0.00 C ATOM 200 SG CYS A 14 2.239 -0.652 0.327 1.00 0.00 S ATOM 0 H CYS A 14 2.718 1.966 -1.003 1.00 0.00 H new ATOM 0 HA CYS A 14 4.272 1.070 1.255 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.712 -0.107 -1.506 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.562 -0.975 -0.243 1.00 0.00 H new ATOM 205 N LYS A 15 5.888 2.070 -1.425 1.00 0.00 N ATOM 206 CA LYS A 15 7.253 2.393 -1.942 1.00 0.00 C ATOM 207 C LYS A 15 7.952 3.376 -0.993 1.00 0.00 C ATOM 208 O LYS A 15 9.128 3.234 -0.712 1.00 0.00 O ATOM 209 CB LYS A 15 7.140 3.023 -3.336 1.00 0.00 C ATOM 210 CG LYS A 15 6.875 1.929 -4.375 1.00 0.00 C ATOM 211 CD LYS A 15 8.146 1.102 -4.592 1.00 0.00 C ATOM 212 CE LYS A 15 8.190 0.595 -6.038 1.00 0.00 C ATOM 213 NZ LYS A 15 9.211 1.367 -6.806 1.00 0.00 N ATOM 0 H LYS A 15 5.120 2.392 -2.014 1.00 0.00 H new ATOM 0 HA LYS A 15 7.837 1.475 -2.003 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.333 3.756 -3.351 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.059 3.556 -3.581 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.063 1.284 -4.039 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.557 2.378 -5.316 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.027 1.709 -4.382 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.166 0.260 -3.900 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.434 -0.467 -6.055 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.210 0.705 -6.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.241 1.023 -7.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.960 2.376 -6.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.145 1.240 -6.366 1.00 0.00 H new ATOM 227 N SER A 16 7.239 4.363 -0.491 1.00 0.00 N ATOM 228 CA SER A 16 7.870 5.344 0.448 1.00 0.00 C ATOM 229 C SER A 16 8.300 4.623 1.735 1.00 0.00 C ATOM 230 O SER A 16 9.245 5.024 2.388 1.00 0.00 O ATOM 231 CB SER A 16 6.880 6.468 0.782 1.00 0.00 C ATOM 232 OG SER A 16 5.701 5.922 1.358 1.00 0.00 O ATOM 0 H SER A 16 6.253 4.528 -0.692 1.00 0.00 H new ATOM 0 HA SER A 16 8.747 5.781 -0.029 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.339 7.174 1.474 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.629 7.024 -0.122 1.00 0.00 H new ATOM 0 HG SER A 16 5.568 5.009 1.028 1.00 0.00 H new ATOM 238 N ILE A 17 7.620 3.552 2.094 1.00 0.00 N ATOM 239 CA ILE A 17 7.998 2.792 3.327 1.00 0.00 C ATOM 240 C ILE A 17 9.251 1.950 3.029 1.00 0.00 C ATOM 241 O ILE A 17 9.292 1.234 2.043 1.00 0.00 O ATOM 242 CB ILE A 17 6.848 1.865 3.746 1.00 0.00 C ATOM 243 CG1 ILE A 17 5.570 2.687 3.950 1.00 0.00 C ATOM 244 CG2 ILE A 17 7.207 1.160 5.058 1.00 0.00 C ATOM 245 CD1 ILE A 17 4.346 1.780 3.801 1.00 0.00 C ATOM 0 H ILE A 17 6.821 3.176 1.584 1.00 0.00 H new ATOM 0 HA ILE A 17 8.202 3.492 4.137 1.00 0.00 H new ATOM 0 HB ILE A 17 6.685 1.123 2.964 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.576 3.147 4.938 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.526 3.496 3.221 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.389 0.503 5.353 1.00 0.00 H new ATOM 0 HG22 ILE A 17 8.114 0.571 4.918 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.374 1.904 5.837 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.439 2.366 3.946 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.338 1.341 2.804 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.388 0.986 4.547 1.00 0.00 H new ATOM 257 N PRO A 18 10.239 2.065 3.889 1.00 0.00 N ATOM 258 CA PRO A 18 11.513 1.332 3.744 1.00 0.00 C ATOM 259 C PRO A 18 11.354 -0.139 4.153 1.00 0.00 C ATOM 260 O PRO A 18 10.768 -0.454 5.177 1.00 0.00 O ATOM 261 CB PRO A 18 12.464 2.071 4.692 1.00 0.00 C ATOM 262 CG PRO A 18 11.574 2.800 5.725 1.00 0.00 C ATOM 263 CD PRO A 18 10.178 2.931 5.088 1.00 0.00 C ATOM 0 HA PRO A 18 11.875 1.311 2.716 1.00 0.00 H new ATOM 0 HB2 PRO A 18 13.140 1.373 5.186 1.00 0.00 H new ATOM 0 HB3 PRO A 18 13.084 2.781 4.144 1.00 0.00 H new ATOM 0 HG2 PRO A 18 11.523 2.238 6.658 1.00 0.00 H new ATOM 0 HG3 PRO A 18 11.984 3.781 5.966 1.00 0.00 H new ATOM 0 HD2 PRO A 18 9.396 2.606 5.774 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.958 3.965 4.821 1.00 0.00 H new ATOM 271 N GLY A 19 11.874 -1.039 3.352 1.00 0.00 N ATOM 272 CA GLY A 19 11.768 -2.496 3.669 1.00 0.00 C ATOM 273 C GLY A 19 10.689 -3.149 2.795 1.00 0.00 C ATOM 274 O GLY A 19 10.704 -4.349 2.583 1.00 0.00 O ATOM 0 H GLY A 19 12.370 -0.823 2.487 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.728 -2.984 3.500 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.524 -2.630 4.723 1.00 0.00 H new ATOM 278 N ARG A 20 9.755 -2.377 2.288 1.00 0.00 N ATOM 279 CA ARG A 20 8.676 -2.959 1.431 1.00 0.00 C ATOM 280 C ARG A 20 8.970 -2.648 -0.041 1.00 0.00 C ATOM 281 O ARG A 20 9.403 -1.560 -0.379 1.00 0.00 O ATOM 282 CB ARG A 20 7.303 -2.368 1.807 1.00 0.00 C ATOM 283 CG ARG A 20 7.312 -1.821 3.242 1.00 0.00 C ATOM 284 CD ARG A 20 7.499 -2.967 4.242 1.00 0.00 C ATOM 285 NE ARG A 20 7.919 -2.405 5.560 1.00 0.00 N ATOM 286 CZ ARG A 20 7.063 -2.328 6.548 1.00 0.00 C ATOM 287 NH1 ARG A 20 5.875 -1.820 6.349 1.00 0.00 N ATOM 288 NH2 ARG A 20 7.399 -2.757 7.736 1.00 0.00 N ATOM 0 H ARG A 20 9.695 -1.369 2.432 1.00 0.00 H new ATOM 0 HA ARG A 20 8.651 -4.037 1.589 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.044 -1.570 1.112 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.535 -3.135 1.712 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.115 -1.093 3.357 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.377 -1.299 3.446 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.569 -3.526 4.351 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.250 -3.667 3.875 1.00 0.00 H new ATOM 0 HE ARG A 20 8.877 -2.080 5.691 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.613 -1.483 5.423 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.210 -1.761 7.120 1.00 0.00 H new ATOM 0 HH21 ARG A 20 8.327 -3.151 7.892 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.733 -2.698 8.507 1.00 0.00 H new ATOM 302 N CYS A 21 8.733 -3.592 -0.921 1.00 0.00 N ATOM 303 CA CYS A 21 8.992 -3.352 -2.375 1.00 0.00 C ATOM 304 C CYS A 21 7.713 -2.856 -3.059 1.00 0.00 C ATOM 305 O CYS A 21 7.759 -1.991 -3.914 1.00 0.00 O ATOM 306 CB CYS A 21 9.457 -4.649 -3.046 1.00 0.00 C ATOM 307 SG CYS A 21 11.056 -4.365 -3.843 1.00 0.00 S ATOM 0 H CYS A 21 8.371 -4.518 -0.694 1.00 0.00 H new ATOM 0 HA CYS A 21 9.771 -2.596 -2.472 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.542 -5.445 -2.306 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.723 -4.975 -3.783 1.00 0.00 H new ATOM 312 N GLY A 22 6.576 -3.397 -2.693 1.00 0.00 N ATOM 313 CA GLY A 22 5.293 -2.960 -3.321 1.00 0.00 C ATOM 314 C GLY A 22 4.136 -3.155 -2.338 1.00 0.00 C ATOM 315 O GLY A 22 4.339 -3.500 -1.184 1.00 0.00 O ATOM 0 H GLY A 22 6.483 -4.124 -1.984 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.360 -1.912 -3.613 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.110 -3.533 -4.230 1.00 0.00 H new ATOM 319 N GLY A 23 2.921 -2.938 -2.785 1.00 0.00 N ATOM 320 CA GLY A 23 1.746 -3.112 -1.876 1.00 0.00 C ATOM 321 C GLY A 23 0.435 -3.089 -2.668 1.00 0.00 C ATOM 322 O GLY A 23 0.408 -2.800 -3.853 1.00 0.00 O ATOM 0 H GLY A 23 2.694 -2.649 -3.737 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.834 -4.056 -1.338 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.738 -2.318 -1.129 1.00 0.00 H new ATOM 326 N TYR A 24 -0.655 -3.398 -2.005 1.00 0.00 N ATOM 327 CA TYR A 24 -1.992 -3.412 -2.680 1.00 0.00 C ATOM 328 C TYR A 24 -3.091 -3.046 -1.668 1.00 0.00 C ATOM 329 O TYR A 24 -2.872 -3.049 -0.469 1.00 0.00 O ATOM 330 CB TYR A 24 -2.261 -4.817 -3.242 1.00 0.00 C ATOM 331 CG TYR A 24 -2.392 -5.811 -2.108 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.247 -6.376 -1.532 1.00 0.00 C ATOM 333 CD2 TYR A 24 -3.660 -6.166 -1.631 1.00 0.00 C ATOM 334 CE1 TYR A 24 -1.370 -7.293 -0.483 1.00 0.00 C ATOM 335 CE2 TYR A 24 -3.784 -7.083 -0.582 1.00 0.00 C ATOM 336 CZ TYR A 24 -2.639 -7.647 -0.007 1.00 0.00 C ATOM 337 OH TYR A 24 -2.762 -8.552 1.027 1.00 0.00 O ATOM 0 H TYR A 24 -0.675 -3.643 -1.015 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.995 -2.684 -3.491 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -3.173 -4.811 -3.838 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.449 -5.114 -3.905 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.268 -6.103 -1.898 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -4.544 -5.731 -2.074 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.486 -7.728 -0.040 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.763 -7.356 -0.216 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.711 -8.685 1.235 1.00 0.00 H new ATOM 347 N CYS A 25 -4.276 -2.744 -2.147 1.00 0.00 N ATOM 348 CA CYS A 25 -5.401 -2.388 -1.225 1.00 0.00 C ATOM 349 C CYS A 25 -6.192 -3.656 -0.877 1.00 0.00 C ATOM 350 O CYS A 25 -6.689 -4.344 -1.753 1.00 0.00 O ATOM 351 CB CYS A 25 -6.331 -1.380 -1.906 1.00 0.00 C ATOM 352 SG CYS A 25 -5.419 0.139 -2.271 1.00 0.00 S ATOM 0 H CYS A 25 -4.512 -2.729 -3.139 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.996 -1.945 -0.315 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.733 -1.805 -2.826 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.180 -1.159 -1.259 1.00 0.00 H new ATOM 357 N GLY A 26 -6.311 -3.969 0.393 1.00 0.00 N ATOM 358 CA GLY A 26 -7.066 -5.195 0.801 1.00 0.00 C ATOM 359 C GLY A 26 -7.097 -5.307 2.328 1.00 0.00 C ATOM 360 O GLY A 26 -6.093 -5.116 2.993 1.00 0.00 O ATOM 0 H GLY A 26 -5.918 -3.428 1.163 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.083 -5.153 0.411 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.597 -6.081 0.373 1.00 0.00 H new ATOM 364 N GLY A 27 -8.242 -5.621 2.883 1.00 0.00 N ATOM 365 CA GLY A 27 -8.359 -5.754 4.367 1.00 0.00 C ATOM 366 C GLY A 27 -9.621 -5.034 4.843 1.00 0.00 C ATOM 367 O GLY A 27 -10.687 -5.617 4.914 1.00 0.00 O ATOM 0 H GLY A 27 -9.105 -5.792 2.368 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -8.400 -6.807 4.647 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -7.480 -5.329 4.852 1.00 0.00 H new ATOM 371 N TRP A 28 -9.505 -3.769 5.164 1.00 0.00 N ATOM 372 CA TRP A 28 -10.692 -2.993 5.634 1.00 0.00 C ATOM 373 C TRP A 28 -11.408 -2.385 4.424 1.00 0.00 C ATOM 374 O TRP A 28 -11.060 -1.312 3.959 1.00 0.00 O ATOM 375 CB TRP A 28 -10.231 -1.883 6.583 1.00 0.00 C ATOM 376 CG TRP A 28 -11.417 -1.196 7.189 1.00 0.00 C ATOM 377 CD1 TRP A 28 -12.153 -1.678 8.217 1.00 0.00 C ATOM 378 CD2 TRP A 28 -12.010 0.085 6.828 1.00 0.00 C ATOM 379 NE1 TRP A 28 -13.156 -0.772 8.512 1.00 0.00 N ATOM 380 CE2 TRP A 28 -13.109 0.331 7.683 1.00 0.00 C ATOM 381 CE3 TRP A 28 -11.703 1.049 5.851 1.00 0.00 C ATOM 382 CZ2 TRP A 28 -13.876 1.492 7.576 1.00 0.00 C ATOM 383 CZ3 TRP A 28 -12.473 2.218 5.739 1.00 0.00 C ATOM 384 CH2 TRP A 28 -13.556 2.439 6.600 1.00 0.00 C ATOM 0 H TRP A 28 -8.635 -3.239 5.120 1.00 0.00 H new ATOM 0 HA TRP A 28 -11.379 -3.652 6.164 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -9.604 -2.304 7.369 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -9.621 -1.161 6.041 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -11.985 -2.617 8.724 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -13.846 -0.903 9.252 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -10.870 0.889 5.183 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -14.710 1.657 8.242 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -12.229 2.951 4.985 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -14.143 3.341 6.509 1.00 0.00 H new ATOM 395 N HIS A 29 -12.407 -3.073 3.913 1.00 0.00 N ATOM 396 CA HIS A 29 -13.171 -2.564 2.729 1.00 0.00 C ATOM 397 C HIS A 29 -12.209 -2.309 1.558 1.00 0.00 C ATOM 398 O HIS A 29 -12.432 -1.434 0.737 1.00 0.00 O ATOM 399 CB HIS A 29 -13.887 -1.262 3.115 1.00 0.00 C ATOM 400 CG HIS A 29 -14.729 -1.493 4.341 1.00 0.00 C ATOM 401 ND1 HIS A 29 -14.991 -0.487 5.255 1.00 0.00 N ATOM 402 CD2 HIS A 29 -15.355 -2.613 4.826 1.00 0.00 C ATOM 403 CE1 HIS A 29 -15.742 -1.017 6.237 1.00 0.00 C ATOM 404 NE2 HIS A 29 -15.995 -2.310 6.024 1.00 0.00 N ATOM 0 H HIS A 29 -12.726 -3.973 4.271 1.00 0.00 H new ATOM 0 HA HIS A 29 -13.908 -3.306 2.421 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -13.156 -0.476 3.306 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -14.513 -0.921 2.290 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -14.673 0.480 5.195 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -15.352 -3.583 4.350 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -16.097 -0.464 7.094 1.00 0.00 H new ATOM 412 N ARG A 30 -11.132 -3.065 1.488 1.00 0.00 N ATOM 413 CA ARG A 30 -10.131 -2.879 0.394 1.00 0.00 C ATOM 414 C ARG A 30 -9.606 -1.431 0.420 1.00 0.00 C ATOM 415 O ARG A 30 -9.255 -0.866 -0.602 1.00 0.00 O ATOM 416 CB ARG A 30 -10.787 -3.183 -0.958 1.00 0.00 C ATOM 417 CG ARG A 30 -9.700 -3.455 -2.000 1.00 0.00 C ATOM 418 CD ARG A 30 -10.266 -4.331 -3.120 1.00 0.00 C ATOM 419 NE ARG A 30 -10.642 -3.472 -4.278 1.00 0.00 N ATOM 420 CZ ARG A 30 -11.799 -3.630 -4.860 1.00 0.00 C ATOM 421 NH1 ARG A 30 -11.924 -4.483 -5.842 1.00 0.00 N ATOM 422 NH2 ARG A 30 -12.832 -2.935 -4.458 1.00 0.00 N ATOM 0 H ARG A 30 -10.907 -3.807 2.150 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.294 -3.562 0.541 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.446 -4.047 -0.869 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.405 -2.342 -1.272 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.333 -2.514 -2.411 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.850 -3.951 -1.532 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.527 -5.071 -3.427 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -11.137 -4.880 -2.762 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.994 -2.760 -4.616 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.117 -5.025 -6.153 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.828 -4.607 -6.298 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.732 -2.271 -3.691 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.737 -3.058 -4.912 1.00 0.00 H new ATOM 436 N LEU A 31 -9.551 -0.831 1.587 1.00 0.00 N ATOM 437 CA LEU A 31 -9.054 0.573 1.701 1.00 0.00 C ATOM 438 C LEU A 31 -7.690 0.593 2.409 1.00 0.00 C ATOM 439 O LEU A 31 -6.939 1.545 2.284 1.00 0.00 O ATOM 440 CB LEU A 31 -10.064 1.408 2.494 1.00 0.00 C ATOM 441 CG LEU A 31 -11.311 1.649 1.634 1.00 0.00 C ATOM 442 CD1 LEU A 31 -12.484 2.050 2.529 1.00 0.00 C ATOM 443 CD2 LEU A 31 -11.031 2.771 0.630 1.00 0.00 C ATOM 0 H LEU A 31 -9.832 -1.259 2.469 1.00 0.00 H new ATOM 0 HA LEU A 31 -8.938 0.995 0.703 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.337 0.891 3.414 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -9.618 2.360 2.783 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.561 0.733 1.098 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.368 2.221 1.915 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -12.686 1.252 3.243 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -12.235 2.964 3.068 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -11.917 2.942 0.019 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.779 3.685 1.167 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -10.198 2.485 -0.012 1.00 0.00 H new ATOM 455 N ARG A 32 -7.358 -0.451 3.139 1.00 0.00 N ATOM 456 CA ARG A 32 -6.038 -0.498 3.843 1.00 0.00 C ATOM 457 C ARG A 32 -4.956 -0.938 2.847 1.00 0.00 C ATOM 458 O ARG A 32 -5.167 -1.832 2.047 1.00 0.00 O ATOM 459 CB ARG A 32 -6.107 -1.499 5.002 1.00 0.00 C ATOM 460 CG ARG A 32 -4.903 -1.303 5.931 1.00 0.00 C ATOM 461 CD ARG A 32 -5.303 -0.419 7.116 1.00 0.00 C ATOM 462 NE ARG A 32 -6.071 -1.229 8.108 1.00 0.00 N ATOM 463 CZ ARG A 32 -7.024 -0.674 8.807 1.00 0.00 C ATOM 464 NH1 ARG A 32 -8.115 -0.273 8.212 1.00 0.00 N ATOM 465 NH2 ARG A 32 -6.882 -0.518 10.098 1.00 0.00 N ATOM 0 H ARG A 32 -7.948 -1.272 3.276 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.797 0.489 4.238 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.034 -1.361 5.559 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -6.117 -2.518 4.614 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.547 -2.269 6.289 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -4.080 -0.843 5.384 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.414 0.002 7.585 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -5.908 0.419 6.770 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.851 -2.216 8.240 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.220 -0.394 7.205 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.862 0.161 8.755 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.027 -0.830 10.558 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -7.626 -0.084 10.644 1.00 0.00 H new ATOM 479 N CYS A 33 -3.802 -0.312 2.891 1.00 0.00 N ATOM 480 CA CYS A 33 -2.700 -0.681 1.948 1.00 0.00 C ATOM 481 C CYS A 33 -1.779 -1.723 2.596 1.00 0.00 C ATOM 482 O CYS A 33 -1.101 -1.446 3.571 1.00 0.00 O ATOM 483 CB CYS A 33 -1.889 0.567 1.592 1.00 0.00 C ATOM 484 SG CYS A 33 -2.586 1.332 0.108 1.00 0.00 S ATOM 0 H CYS A 33 -3.577 0.440 3.542 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.135 -1.104 1.042 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.906 1.274 2.421 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.846 0.300 1.422 1.00 0.00 H new ATOM 489 N THR A 34 -1.752 -2.918 2.053 1.00 0.00 N ATOM 490 CA THR A 34 -0.882 -3.994 2.615 1.00 0.00 C ATOM 491 C THR A 34 0.405 -4.092 1.782 1.00 0.00 C ATOM 492 O THR A 34 0.373 -4.431 0.610 1.00 0.00 O ATOM 493 CB THR A 34 -1.639 -5.328 2.572 1.00 0.00 C ATOM 494 OG1 THR A 34 -2.823 -5.228 3.358 1.00 0.00 O ATOM 495 CG2 THR A 34 -0.753 -6.447 3.125 1.00 0.00 C ATOM 0 H THR A 34 -2.301 -3.193 1.238 1.00 0.00 H new ATOM 0 HA THR A 34 -0.622 -3.762 3.648 1.00 0.00 H new ATOM 0 HB THR A 34 -1.904 -5.557 1.540 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.308 -6.079 3.329 1.00 0.00 H new ATOM 0 HG21 THR A 34 -1.296 -7.391 3.092 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.151 -6.527 2.521 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.482 -6.221 4.156 1.00 0.00 H new ATOM 503 N CYS A 35 1.536 -3.791 2.380 1.00 0.00 N ATOM 504 CA CYS A 35 2.835 -3.857 1.635 1.00 0.00 C ATOM 505 C CYS A 35 3.567 -5.165 1.965 1.00 0.00 C ATOM 506 O CYS A 35 3.359 -5.760 3.008 1.00 0.00 O ATOM 507 CB CYS A 35 3.723 -2.670 2.029 1.00 0.00 C ATOM 508 SG CYS A 35 2.714 -1.179 2.218 1.00 0.00 S ATOM 0 H CYS A 35 1.614 -3.502 3.355 1.00 0.00 H new ATOM 0 HA CYS A 35 2.626 -3.819 0.566 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.243 -2.888 2.962 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.487 -2.508 1.268 1.00 0.00 H new ATOM 513 N TYR A 36 4.432 -5.607 1.083 1.00 0.00 N ATOM 514 CA TYR A 36 5.194 -6.874 1.332 1.00 0.00 C ATOM 515 C TYR A 36 6.704 -6.592 1.298 1.00 0.00 C ATOM 516 O TYR A 36 7.150 -5.590 0.766 1.00 0.00 O ATOM 517 CB TYR A 36 4.840 -7.931 0.269 1.00 0.00 C ATOM 518 CG TYR A 36 4.609 -7.278 -1.077 1.00 0.00 C ATOM 519 CD1 TYR A 36 5.691 -7.026 -1.931 1.00 0.00 C ATOM 520 CD2 TYR A 36 3.312 -6.927 -1.470 1.00 0.00 C ATOM 521 CE1 TYR A 36 5.474 -6.424 -3.175 1.00 0.00 C ATOM 522 CE2 TYR A 36 3.096 -6.326 -2.715 1.00 0.00 C ATOM 523 CZ TYR A 36 4.177 -6.075 -3.568 1.00 0.00 C ATOM 524 OH TYR A 36 3.964 -5.478 -4.795 1.00 0.00 O ATOM 0 H TYR A 36 4.644 -5.144 0.199 1.00 0.00 H new ATOM 0 HA TYR A 36 4.920 -7.257 2.315 1.00 0.00 H new ATOM 0 HB2 TYR A 36 5.646 -8.661 0.192 1.00 0.00 H new ATOM 0 HB3 TYR A 36 3.946 -8.475 0.573 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.692 -7.296 -1.629 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.478 -7.120 -0.812 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.308 -6.228 -3.833 1.00 0.00 H new ATOM 0 HE2 TYR A 36 2.095 -6.056 -3.018 1.00 0.00 H new ATOM 0 HH TYR A 36 3.007 -5.302 -4.911 1.00 0.00 H new ATOM 534 N ARG A 37 7.491 -7.476 1.866 1.00 0.00 N ATOM 535 CA ARG A 37 8.976 -7.276 1.879 1.00 0.00 C ATOM 536 C ARG A 37 9.559 -7.571 0.491 1.00 0.00 C ATOM 537 O ARG A 37 8.947 -8.233 -0.328 1.00 0.00 O ATOM 538 CB ARG A 37 9.612 -8.214 2.911 1.00 0.00 C ATOM 539 CG ARG A 37 9.300 -7.714 4.327 1.00 0.00 C ATOM 540 CD ARG A 37 10.593 -7.259 5.011 1.00 0.00 C ATOM 541 NE ARG A 37 10.702 -5.772 4.937 1.00 0.00 N ATOM 542 CZ ARG A 37 11.218 -5.101 5.932 1.00 0.00 C ATOM 543 NH1 ARG A 37 10.461 -4.730 6.930 1.00 0.00 N ATOM 544 NH2 ARG A 37 12.492 -4.806 5.927 1.00 0.00 N ATOM 0 H ARG A 37 7.168 -8.329 2.322 1.00 0.00 H new ATOM 0 HA ARG A 37 9.192 -6.241 2.144 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.230 -9.226 2.780 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.691 -8.258 2.760 1.00 0.00 H new ATOM 0 HG2 ARG A 37 8.590 -6.888 4.283 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.830 -8.508 4.908 1.00 0.00 H new ATOM 0 HD2 ARG A 37 10.599 -7.583 6.052 1.00 0.00 H new ATOM 0 HD3 ARG A 37 11.454 -7.721 4.528 1.00 0.00 H new ATOM 0 HE ARG A 37 10.373 -5.279 4.107 1.00 0.00 H new ATOM 0 HH11 ARG A 37 9.468 -4.964 6.932 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.863 -4.206 7.708 1.00 0.00 H new ATOM 0 HH21 ARG A 37 13.080 -5.100 5.147 1.00 0.00 H new ATOM 0 HH22 ARG A 37 12.897 -4.282 6.703 1.00 0.00 H new ATOM 558 N CYS A 38 10.744 -7.075 0.231 1.00 0.00 N ATOM 559 CA CYS A 38 11.393 -7.312 -1.094 1.00 0.00 C ATOM 560 C CYS A 38 12.416 -8.446 -0.973 1.00 0.00 C ATOM 561 O CYS A 38 13.301 -8.406 -0.134 1.00 0.00 O ATOM 562 CB CYS A 38 12.101 -6.037 -1.558 1.00 0.00 C ATOM 563 SG CYS A 38 12.139 -6.001 -3.366 1.00 0.00 S ATOM 0 H CYS A 38 11.291 -6.514 0.883 1.00 0.00 H new ATOM 0 HA CYS A 38 10.629 -7.588 -1.821 1.00 0.00 H new ATOM 0 HB2 CYS A 38 11.581 -5.159 -1.176 1.00 0.00 H new ATOM 0 HB3 CYS A 38 13.115 -6.005 -1.160 1.00 0.00 H new