USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 267 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 Set 1.1: A 8 SER OG : rot 180:sc= 0.0567 USER MOD Set 1.2: A 11 TYR OH : rot -145:sc= 0.939 USER MOD Set 1.3: A 12 GLN : amide:sc= 0.866 K(o=1.9,f=-4.7!) USER MOD Single : A 1 ARG N :NH3+ 179:sc= 1.38 (180deg=1.38) USER MOD Single : A 3 THR OG1 : rot -66:sc= 0.412 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0846 USER MOD Single : A 18 LYS NZ :NH3+ 139:sc= 1.21 (180deg=0.248) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -50:sc= 0.68 USER MOD Single : A 25 ASN : amide:sc= -0.563 K(o=-0.56,f=-1.4) USER MOD Single : A 30 ASN : amide:sc= -0.013 K(o=-0.013,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -7.506 4.267 -1.425 1.00 0.00 N ATOM 2 CA ARG A 1 -7.831 3.892 -2.791 1.00 0.00 C ATOM 3 C ARG A 1 -6.821 2.870 -3.316 1.00 0.00 C ATOM 4 O ARG A 1 -5.673 2.844 -2.875 1.00 0.00 O ATOM 5 CB ARG A 1 -7.834 5.114 -3.711 1.00 0.00 C ATOM 6 CG ARG A 1 -9.175 5.849 -3.643 1.00 0.00 C ATOM 7 CD ARG A 1 -9.186 7.058 -4.582 1.00 0.00 C ATOM 8 NE ARG A 1 -10.485 7.761 -4.484 1.00 0.00 N ATOM 9 CZ ARG A 1 -10.773 8.680 -3.552 1.00 0.00 C ATOM 10 NH1 ARG A 1 -9.903 8.925 -2.562 1.00 0.00 N ATOM 11 NH2 ARG A 1 -11.929 9.353 -3.610 1.00 0.00 N ATOM 0 H1 ARG A 1 -8.190 4.974 -1.087 1.00 0.00 H new ATOM 0 H2 ARG A 1 -7.547 3.426 -0.815 1.00 0.00 H new ATOM 0 H3 ARG A 1 -6.548 4.670 -1.394 1.00 0.00 H new ATOM 0 HA ARG A 1 -8.828 3.452 -2.786 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -7.029 5.791 -3.425 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -7.638 4.802 -4.737 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -9.982 5.167 -3.913 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -9.363 6.176 -2.620 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -8.374 7.738 -4.323 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -9.015 6.734 -5.608 1.00 0.00 H new ATOM 0 HE ARG A 1 -11.206 7.532 -5.168 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -9.022 8.412 -2.518 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -10.122 9.624 -1.852 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -12.591 9.166 -4.364 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -12.148 10.052 -2.901 1.00 0.00 H new ATOM 27 N PRO A 2 -7.298 2.031 -4.274 1.00 0.00 N ATOM 28 CA PRO A 2 -6.450 1.007 -4.862 1.00 0.00 C ATOM 29 C PRO A 2 -5.453 1.621 -5.847 1.00 0.00 C ATOM 30 O PRO A 2 -5.749 2.628 -6.490 1.00 0.00 O ATOM 31 CB PRO A 2 -7.410 0.031 -5.521 1.00 0.00 C ATOM 32 CG PRO A 2 -8.723 0.780 -5.679 1.00 0.00 C ATOM 33 CD PRO A 2 -8.652 2.033 -4.821 1.00 0.00 C ATOM 0 HA PRO A 2 -5.831 0.498 -4.123 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.029 -0.298 -6.488 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.541 -0.862 -4.909 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.890 1.042 -6.724 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.560 0.153 -5.370 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.839 2.929 -5.413 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.400 2.013 -4.028 1.00 0.00 H new ATOM 41 N THR A 3 -4.291 0.990 -5.935 1.00 0.00 N ATOM 42 CA THR A 3 -3.265 1.436 -6.862 1.00 0.00 C ATOM 43 C THR A 3 -2.814 0.279 -7.754 1.00 0.00 C ATOM 44 O THR A 3 -3.482 -0.752 -7.827 1.00 0.00 O ATOM 45 CB THR A 3 -2.128 2.055 -6.048 1.00 0.00 C ATOM 46 OG1 THR A 3 -1.541 0.945 -5.372 1.00 0.00 O ATOM 47 CG2 THR A 3 -2.637 2.951 -4.918 1.00 0.00 C ATOM 0 H THR A 3 -4.037 0.173 -5.379 1.00 0.00 H new ATOM 0 HA THR A 3 -3.649 2.198 -7.540 1.00 0.00 H new ATOM 0 HB THR A 3 -1.483 2.635 -6.708 1.00 0.00 H new ATOM 0 HG1 THR A 3 -2.183 0.577 -4.729 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.789 3.365 -4.372 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.230 3.764 -5.337 1.00 0.00 H new ATOM 0 HG23 THR A 3 -3.255 2.364 -4.238 1.00 0.00 H new ATOM 55 N ASP A 4 -1.683 0.487 -8.413 1.00 0.00 N ATOM 56 CA ASP A 4 -1.202 -0.470 -9.395 1.00 0.00 C ATOM 57 C ASP A 4 -0.080 -1.308 -8.779 1.00 0.00 C ATOM 58 O ASP A 4 0.400 -2.258 -9.395 1.00 0.00 O ATOM 59 CB ASP A 4 -0.638 0.242 -10.626 1.00 0.00 C ATOM 60 CG ASP A 4 0.609 1.089 -10.369 1.00 0.00 C ATOM 61 OD1 ASP A 4 1.663 0.878 -10.988 1.00 0.00 O ATOM 62 OD2 ASP A 4 0.468 2.012 -9.478 1.00 0.00 O ATOM 0 H ASP A 4 -1.086 1.304 -8.286 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.042 -1.098 -9.693 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.401 -0.506 -11.383 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.414 0.883 -11.044 1.00 0.00 H new ATOM 68 N ILE A 5 0.304 -0.925 -7.571 1.00 0.00 N ATOM 69 CA ILE A 5 1.470 -1.515 -6.935 1.00 0.00 C ATOM 70 C ILE A 5 1.108 -2.905 -6.406 1.00 0.00 C ATOM 71 O ILE A 5 0.205 -3.045 -5.583 1.00 0.00 O ATOM 72 CB ILE A 5 2.029 -0.578 -5.864 1.00 0.00 C ATOM 73 CG1 ILE A 5 2.448 0.762 -6.474 1.00 0.00 C ATOM 74 CG2 ILE A 5 3.174 -1.241 -5.096 1.00 0.00 C ATOM 75 CD1 ILE A 5 2.684 1.810 -5.384 1.00 0.00 C ATOM 0 H ILE A 5 -0.171 -0.214 -7.015 1.00 0.00 H new ATOM 0 HA ILE A 5 2.273 -1.647 -7.661 1.00 0.00 H new ATOM 0 HB ILE A 5 1.237 -0.372 -5.144 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.357 0.630 -7.060 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.675 1.112 -7.159 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.552 -0.552 -4.341 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.810 -2.147 -4.611 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.976 -1.497 -5.788 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.981 2.753 -5.844 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.766 1.957 -4.815 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.474 1.468 -4.715 1.00 0.00 H new ATOM 87 N LYS A 6 1.832 -3.898 -6.902 1.00 0.00 N ATOM 88 CA LYS A 6 1.563 -5.277 -6.531 1.00 0.00 C ATOM 89 C LYS A 6 2.153 -5.553 -5.146 1.00 0.00 C ATOM 90 O LYS A 6 3.130 -4.921 -4.746 1.00 0.00 O ATOM 91 CB LYS A 6 2.068 -6.231 -7.615 1.00 0.00 C ATOM 92 CG LYS A 6 1.241 -6.095 -8.894 1.00 0.00 C ATOM 93 CD LYS A 6 1.802 -6.982 -10.008 1.00 0.00 C ATOM 94 CE LYS A 6 0.956 -6.869 -11.277 1.00 0.00 C ATOM 95 NZ LYS A 6 1.527 -7.706 -12.357 1.00 0.00 N ATOM 0 H LYS A 6 2.604 -3.775 -7.557 1.00 0.00 H new ATOM 0 HA LYS A 6 0.489 -5.450 -6.461 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.115 -6.020 -7.831 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.018 -7.258 -7.253 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.206 -6.370 -8.693 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.237 -5.055 -9.220 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.830 -6.693 -10.225 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.827 -8.019 -9.674 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.067 -7.182 -11.068 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.911 -5.829 -11.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.941 -7.618 -13.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.495 -7.389 -12.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.547 -8.700 -12.052 1.00 0.00 H new ATOM 109 N CYS A 7 1.534 -6.497 -4.451 1.00 0.00 N ATOM 110 CA CYS A 7 1.998 -6.879 -3.128 1.00 0.00 C ATOM 111 C CYS A 7 1.466 -8.279 -2.818 1.00 0.00 C ATOM 112 O CYS A 7 0.481 -8.718 -3.410 1.00 0.00 O ATOM 113 CB CYS A 7 1.579 -5.860 -2.067 1.00 0.00 C ATOM 114 SG CYS A 7 -0.193 -5.403 -2.098 1.00 0.00 S ATOM 0 H CYS A 7 0.715 -7.008 -4.780 1.00 0.00 H new ATOM 0 HA CYS A 7 3.088 -6.895 -3.112 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.819 -6.262 -1.083 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.175 -4.957 -2.196 1.00 0.00 H new ATOM 119 N SER A 8 2.141 -8.942 -1.890 1.00 0.00 N ATOM 120 CA SER A 8 1.630 -10.185 -1.338 1.00 0.00 C ATOM 121 C SER A 8 0.963 -9.924 0.012 1.00 0.00 C ATOM 122 O SER A 8 0.084 -10.676 0.430 1.00 0.00 O ATOM 123 CB SER A 8 2.748 -11.220 -1.188 1.00 0.00 C ATOM 124 OG SER A 8 3.758 -10.786 -0.281 1.00 0.00 O ATOM 0 H SER A 8 3.037 -8.642 -1.507 1.00 0.00 H new ATOM 0 HA SER A 8 0.889 -10.587 -2.029 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.326 -12.162 -0.837 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.195 -11.415 -2.163 1.00 0.00 H new ATOM 0 HG SER A 8 4.453 -11.474 -0.211 1.00 0.00 H new ATOM 130 N GLU A 9 1.406 -8.856 0.660 1.00 0.00 N ATOM 131 CA GLU A 9 1.104 -8.654 2.066 1.00 0.00 C ATOM 132 C GLU A 9 1.015 -7.159 2.380 1.00 0.00 C ATOM 133 O GLU A 9 1.511 -6.330 1.619 1.00 0.00 O ATOM 134 CB GLU A 9 2.143 -9.340 2.955 1.00 0.00 C ATOM 135 CG GLU A 9 1.818 -10.824 3.134 1.00 0.00 C ATOM 136 CD GLU A 9 2.949 -11.702 2.596 1.00 0.00 C ATOM 137 OE1 GLU A 9 4.120 -11.488 2.943 1.00 0.00 O ATOM 138 OE2 GLU A 9 2.576 -12.638 1.790 1.00 0.00 O ATOM 0 H GLU A 9 1.972 -8.121 0.236 1.00 0.00 H new ATOM 0 HA GLU A 9 0.136 -9.109 2.278 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.133 -9.232 2.513 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.174 -8.851 3.929 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.656 -11.040 4.190 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.890 -11.062 2.615 1.00 0.00 H new ATOM 146 N SER A 10 0.379 -6.861 3.503 1.00 0.00 N ATOM 147 CA SER A 10 -0.067 -5.503 3.773 1.00 0.00 C ATOM 148 C SER A 10 1.104 -4.659 4.277 1.00 0.00 C ATOM 149 O SER A 10 1.184 -3.466 3.988 1.00 0.00 O ATOM 150 CB SER A 10 -1.209 -5.491 4.791 1.00 0.00 C ATOM 151 OG SER A 10 -2.397 -6.079 4.268 1.00 0.00 O ATOM 0 H SER A 10 0.162 -7.535 4.237 1.00 0.00 H new ATOM 0 HA SER A 10 -0.441 -5.074 2.844 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.902 -6.030 5.687 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.415 -4.464 5.092 1.00 0.00 H new ATOM 0 HG SER A 10 -3.102 -6.054 4.949 1.00 0.00 H new ATOM 157 N TYR A 11 1.984 -5.310 5.025 1.00 0.00 N ATOM 158 CA TYR A 11 3.115 -4.621 5.621 1.00 0.00 C ATOM 159 C TYR A 11 4.156 -4.255 4.561 1.00 0.00 C ATOM 160 O TYR A 11 5.107 -3.529 4.844 1.00 0.00 O ATOM 161 CB TYR A 11 3.737 -5.609 6.610 1.00 0.00 C ATOM 162 CG TYR A 11 4.416 -6.808 5.946 1.00 0.00 C ATOM 163 CD1 TYR A 11 5.675 -6.671 5.395 1.00 0.00 C ATOM 164 CD2 TYR A 11 3.772 -8.027 5.899 1.00 0.00 C ATOM 165 CE1 TYR A 11 6.314 -7.800 4.770 1.00 0.00 C ATOM 166 CE2 TYR A 11 4.412 -9.156 5.275 1.00 0.00 C ATOM 167 CZ TYR A 11 5.651 -8.986 4.741 1.00 0.00 C ATOM 168 OH TYR A 11 6.255 -10.053 4.151 1.00 0.00 O ATOM 0 H TYR A 11 1.936 -6.308 5.231 1.00 0.00 H new ATOM 0 HA TYR A 11 2.792 -3.697 6.100 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.469 -5.082 7.222 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.960 -5.971 7.283 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.180 -5.717 5.433 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.788 -8.135 6.330 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.298 -7.706 4.334 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.919 -10.116 5.232 1.00 0.00 H new ATOM 0 HH TYR A 11 5.580 -10.607 3.707 1.00 0.00 H new ATOM 178 N GLN A 12 3.940 -4.776 3.361 1.00 0.00 N ATOM 179 CA GLN A 12 4.750 -4.387 2.220 1.00 0.00 C ATOM 180 C GLN A 12 4.297 -3.025 1.686 1.00 0.00 C ATOM 181 O GLN A 12 5.099 -2.272 1.139 1.00 0.00 O ATOM 182 CB GLN A 12 4.697 -5.451 1.122 1.00 0.00 C ATOM 183 CG GLN A 12 5.206 -6.797 1.639 1.00 0.00 C ATOM 184 CD GLN A 12 5.007 -7.897 0.594 1.00 0.00 C ATOM 185 OE1 GLN A 12 4.216 -7.778 -0.327 1.00 0.00 O ATOM 186 NE2 GLN A 12 5.767 -8.972 0.789 1.00 0.00 N ATOM 0 H GLN A 12 3.216 -5.464 3.155 1.00 0.00 H new ATOM 0 HA GLN A 12 5.786 -4.301 2.548 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.673 -5.558 0.764 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.300 -5.132 0.272 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.263 -6.717 1.891 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.679 -7.062 2.556 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.409 -9.006 1.581 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.708 -9.762 0.146 1.00 0.00 H new ATOM 195 N CYS A 13 3.012 -2.755 1.865 1.00 0.00 N ATOM 196 CA CYS A 13 2.401 -1.591 1.246 1.00 0.00 C ATOM 197 C CYS A 13 2.630 -0.384 2.157 1.00 0.00 C ATOM 198 O CYS A 13 2.908 0.716 1.681 1.00 0.00 O ATOM 199 CB CYS A 13 0.913 -1.817 0.963 1.00 0.00 C ATOM 200 SG CYS A 13 0.553 -3.181 -0.204 1.00 0.00 S ATOM 0 H CYS A 13 2.378 -3.321 2.429 1.00 0.00 H new ATOM 0 HA CYS A 13 2.866 -1.406 0.277 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.405 -2.020 1.906 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.489 -0.895 0.565 1.00 0.00 H new ATOM 205 N PHE A 14 2.506 -0.630 3.453 1.00 0.00 N ATOM 206 CA PHE A 14 2.316 0.451 4.406 1.00 0.00 C ATOM 207 C PHE A 14 3.453 1.471 4.312 1.00 0.00 C ATOM 208 O PHE A 14 3.210 2.676 4.293 1.00 0.00 O ATOM 209 CB PHE A 14 2.323 -0.176 5.801 1.00 0.00 C ATOM 210 CG PHE A 14 3.114 0.624 6.839 1.00 0.00 C ATOM 211 CD1 PHE A 14 2.773 1.914 7.108 1.00 0.00 C ATOM 212 CD2 PHE A 14 4.158 0.046 7.492 1.00 0.00 C ATOM 213 CE1 PHE A 14 3.508 2.656 8.070 1.00 0.00 C ATOM 214 CE2 PHE A 14 4.891 0.788 8.455 1.00 0.00 C ATOM 215 CZ PHE A 14 4.550 2.077 8.723 1.00 0.00 C ATOM 0 H PHE A 14 2.533 -1.562 3.866 1.00 0.00 H new ATOM 0 HA PHE A 14 1.380 0.970 4.198 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.294 -0.282 6.146 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.742 -1.180 5.735 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.944 2.373 6.590 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.429 -0.977 7.278 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.239 3.680 8.283 1.00 0.00 H new ATOM 0 HE2 PHE A 14 5.719 0.329 8.975 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.108 2.641 9.456 1.00 0.00 H new ATOM 225 N PRO A 15 4.702 0.936 4.254 1.00 0.00 N ATOM 226 CA PRO A 15 5.877 1.786 4.181 1.00 0.00 C ATOM 227 C PRO A 15 6.033 2.388 2.784 1.00 0.00 C ATOM 228 O PRO A 15 6.567 3.486 2.633 1.00 0.00 O ATOM 229 CB PRO A 15 7.038 0.886 4.574 1.00 0.00 C ATOM 230 CG PRO A 15 6.539 -0.539 4.399 1.00 0.00 C ATOM 231 CD PRO A 15 5.026 -0.488 4.256 1.00 0.00 C ATOM 0 HA PRO A 15 5.815 2.647 4.846 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.908 1.075 3.946 1.00 0.00 H new ATOM 0 HB3 PRO A 15 7.343 1.069 5.604 1.00 0.00 H new ATOM 0 HG2 PRO A 15 6.991 -0.996 3.519 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.821 -1.150 5.256 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.699 -0.970 3.335 1.00 0.00 H new ATOM 0 HD3 PRO A 15 4.533 -1.005 5.079 1.00 0.00 H new ATOM 239 N VAL A 16 5.557 1.643 1.797 1.00 0.00 N ATOM 240 CA VAL A 16 5.619 2.098 0.418 1.00 0.00 C ATOM 241 C VAL A 16 4.683 3.295 0.238 1.00 0.00 C ATOM 242 O VAL A 16 4.986 4.216 -0.519 1.00 0.00 O ATOM 243 CB VAL A 16 5.300 0.941 -0.531 1.00 0.00 C ATOM 244 CG1 VAL A 16 4.175 1.319 -1.497 1.00 0.00 C ATOM 245 CG2 VAL A 16 6.551 0.495 -1.291 1.00 0.00 C ATOM 0 H VAL A 16 5.127 0.727 1.925 1.00 0.00 H new ATOM 0 HA VAL A 16 6.627 2.433 0.172 1.00 0.00 H new ATOM 0 HB VAL A 16 4.956 0.099 0.070 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.968 0.479 -2.161 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.276 1.565 -0.931 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.478 2.183 -2.089 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.297 -0.328 -1.959 1.00 0.00 H new ATOM 0 HG22 VAL A 16 6.939 1.330 -1.875 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.310 0.166 -0.581 1.00 0.00 H new ATOM 255 N CYS A 17 3.564 3.241 0.946 1.00 0.00 N ATOM 256 CA CYS A 17 2.546 4.269 0.814 1.00 0.00 C ATOM 257 C CYS A 17 3.035 5.526 1.537 1.00 0.00 C ATOM 258 O CYS A 17 2.820 6.642 1.065 1.00 0.00 O ATOM 259 CB CYS A 17 1.192 3.796 1.346 1.00 0.00 C ATOM 260 SG CYS A 17 0.455 2.393 0.432 1.00 0.00 S ATOM 0 H CYS A 17 3.340 2.502 1.612 1.00 0.00 H new ATOM 0 HA CYS A 17 2.390 4.495 -0.241 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.308 3.509 2.391 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.495 4.634 1.321 1.00 0.00 H new ATOM 265 N LYS A 18 3.684 5.303 2.670 1.00 0.00 N ATOM 266 CA LYS A 18 4.212 6.404 3.459 1.00 0.00 C ATOM 267 C LYS A 18 5.365 7.063 2.699 1.00 0.00 C ATOM 268 O LYS A 18 5.540 8.279 2.762 1.00 0.00 O ATOM 269 CB LYS A 18 4.596 5.923 4.860 1.00 0.00 C ATOM 270 CG LYS A 18 5.112 7.081 5.715 1.00 0.00 C ATOM 271 CD LYS A 18 6.641 7.120 5.719 1.00 0.00 C ATOM 272 CE LYS A 18 7.154 8.532 6.009 1.00 0.00 C ATOM 273 NZ LYS A 18 7.187 9.336 4.767 1.00 0.00 N ATOM 0 H LYS A 18 3.856 4.377 3.061 1.00 0.00 H new ATOM 0 HA LYS A 18 3.448 7.167 3.607 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.731 5.468 5.342 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.362 5.151 4.786 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.722 8.023 5.331 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.745 6.976 6.736 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.024 6.429 6.470 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.019 6.783 4.754 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.511 9.015 6.745 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.153 8.481 6.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.851 10.299 4.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.161 9.377 4.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.572 8.897 4.053 1.00 0.00 H new ATOM 287 N SER A 19 6.122 6.230 1.998 1.00 0.00 N ATOM 288 CA SER A 19 7.264 6.715 1.242 1.00 0.00 C ATOM 289 C SER A 19 6.787 7.491 0.013 1.00 0.00 C ATOM 290 O SER A 19 7.243 8.606 -0.236 1.00 0.00 O ATOM 291 CB SER A 19 8.175 5.560 0.820 1.00 0.00 C ATOM 292 OG SER A 19 9.291 6.011 0.057 1.00 0.00 O ATOM 0 H SER A 19 5.966 5.224 1.938 1.00 0.00 H new ATOM 0 HA SER A 19 7.841 7.382 1.883 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.531 5.036 1.707 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.602 4.842 0.234 1.00 0.00 H new ATOM 0 HG SER A 19 9.849 5.244 -0.192 1.00 0.00 H new ATOM 298 N ARG A 20 5.877 6.870 -0.723 1.00 0.00 N ATOM 299 CA ARG A 20 5.539 7.346 -2.054 1.00 0.00 C ATOM 300 C ARG A 20 4.528 8.492 -1.966 1.00 0.00 C ATOM 301 O ARG A 20 4.787 9.591 -2.454 1.00 0.00 O ATOM 302 CB ARG A 20 4.953 6.221 -2.909 1.00 0.00 C ATOM 303 CG ARG A 20 4.481 6.752 -4.265 1.00 0.00 C ATOM 304 CD ARG A 20 5.657 7.295 -5.080 1.00 0.00 C ATOM 305 NE ARG A 20 5.182 7.768 -6.399 1.00 0.00 N ATOM 306 CZ ARG A 20 4.529 8.921 -6.594 1.00 0.00 C ATOM 307 NH1 ARG A 20 4.306 9.747 -5.563 1.00 0.00 N ATOM 308 NH2 ARG A 20 4.099 9.249 -7.820 1.00 0.00 N ATOM 0 H ARG A 20 5.363 6.041 -0.423 1.00 0.00 H new ATOM 0 HA ARG A 20 6.457 7.702 -2.523 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.704 5.445 -3.059 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.117 5.758 -2.384 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.987 5.955 -4.820 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.743 7.540 -4.114 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.136 8.113 -4.542 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.409 6.517 -5.212 1.00 0.00 H new ATOM 0 HE ARG A 20 5.363 7.179 -7.211 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.634 9.498 -4.630 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.809 10.625 -5.711 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.269 8.620 -8.605 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.602 10.127 -7.968 1.00 0.00 H new ATOM 322 N PHE A 21 3.398 8.194 -1.343 1.00 0.00 N ATOM 323 CA PHE A 21 2.257 9.092 -1.392 1.00 0.00 C ATOM 324 C PHE A 21 2.177 9.948 -0.126 1.00 0.00 C ATOM 325 O PHE A 21 1.559 11.012 -0.129 1.00 0.00 O ATOM 326 CB PHE A 21 1.004 8.220 -1.483 1.00 0.00 C ATOM 327 CG PHE A 21 0.975 7.297 -2.704 1.00 0.00 C ATOM 328 CD1 PHE A 21 0.991 7.826 -3.956 1.00 0.00 C ATOM 329 CD2 PHE A 21 0.936 5.948 -2.535 1.00 0.00 C ATOM 330 CE1 PHE A 21 0.965 6.969 -5.089 1.00 0.00 C ATOM 331 CE2 PHE A 21 0.909 5.092 -3.667 1.00 0.00 C ATOM 332 CZ PHE A 21 0.925 5.621 -4.920 1.00 0.00 C ATOM 0 H PHE A 21 3.248 7.343 -0.801 1.00 0.00 H new ATOM 0 HA PHE A 21 2.349 9.763 -2.246 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.929 7.614 -0.580 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.126 8.865 -1.507 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.023 8.897 -4.090 1.00 0.00 H new ATOM 0 HD2 PHE A 21 0.926 5.528 -1.540 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.977 7.389 -6.084 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.876 4.021 -3.533 1.00 0.00 H new ATOM 0 HZ PHE A 21 0.906 4.969 -5.781 1.00 0.00 H new ATOM 342 N GLY A 22 2.811 9.452 0.926 1.00 0.00 N ATOM 343 CA GLY A 22 2.750 10.114 2.218 1.00 0.00 C ATOM 344 C GLY A 22 1.458 9.757 2.956 1.00 0.00 C ATOM 345 O GLY A 22 1.001 10.510 3.815 1.00 0.00 O ATOM 0 H GLY A 22 3.370 8.599 0.910 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.610 9.823 2.821 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.808 11.194 2.081 1.00 0.00 H new ATOM 349 N LYS A 23 0.904 8.610 2.594 1.00 0.00 N ATOM 350 CA LYS A 23 -0.334 8.151 3.201 1.00 0.00 C ATOM 351 C LYS A 23 -0.010 7.336 4.454 1.00 0.00 C ATOM 352 O LYS A 23 1.130 6.915 4.648 1.00 0.00 O ATOM 353 CB LYS A 23 -1.185 7.396 2.178 1.00 0.00 C ATOM 354 CG LYS A 23 -1.845 8.364 1.193 1.00 0.00 C ATOM 355 CD LYS A 23 -2.639 7.606 0.128 1.00 0.00 C ATOM 356 CE LYS A 23 -3.525 8.557 -0.678 1.00 0.00 C ATOM 357 NZ LYS A 23 -2.702 9.402 -1.571 1.00 0.00 N ATOM 0 H LYS A 23 1.290 7.984 1.887 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.940 8.999 3.520 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.562 6.686 1.634 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.951 6.817 2.693 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.507 9.041 1.732 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.082 8.978 0.714 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.953 7.088 -0.542 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.256 6.844 0.604 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.241 7.984 -1.268 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.102 9.187 -0.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.320 10.041 -2.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.036 9.963 -1.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.171 8.797 -2.229 1.00 0.00 H new ATOM 371 N THR A 24 -1.033 7.135 5.271 1.00 0.00 N ATOM 372 CA THR A 24 -0.820 6.794 6.668 1.00 0.00 C ATOM 373 C THR A 24 -0.656 5.282 6.829 1.00 0.00 C ATOM 374 O THR A 24 0.062 4.823 7.715 1.00 0.00 O ATOM 375 CB THR A 24 -1.984 7.370 7.478 1.00 0.00 C ATOM 376 OG1 THR A 24 -3.052 6.456 7.246 1.00 0.00 O ATOM 377 CG2 THR A 24 -2.496 8.694 6.908 1.00 0.00 C ATOM 0 H THR A 24 -2.012 7.202 4.993 1.00 0.00 H new ATOM 0 HA THR A 24 0.105 7.231 7.045 1.00 0.00 H new ATOM 0 HB THR A 24 -1.670 7.518 8.511 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.152 6.307 6.282 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.321 9.059 7.520 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.690 9.428 6.911 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.842 8.540 5.886 1.00 0.00 H new ATOM 385 N ASN A 25 -1.334 4.550 5.958 1.00 0.00 N ATOM 386 CA ASN A 25 -1.329 3.099 6.036 1.00 0.00 C ATOM 387 C ASN A 25 -1.777 2.518 4.693 1.00 0.00 C ATOM 388 O ASN A 25 -2.378 3.219 3.879 1.00 0.00 O ATOM 389 CB ASN A 25 -2.297 2.601 7.111 1.00 0.00 C ATOM 390 CG ASN A 25 -2.032 1.133 7.452 1.00 0.00 C ATOM 391 OD1 ASN A 25 -2.655 0.225 6.926 1.00 0.00 O ATOM 392 ND2 ASN A 25 -1.074 0.952 8.356 1.00 0.00 N ATOM 0 H ASN A 25 -1.891 4.934 5.195 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.317 2.779 6.285 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.194 3.211 8.009 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.323 2.717 6.763 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.821 0.008 8.649 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.592 1.757 8.757 1.00 0.00 H new ATOM 399 N GLY A 26 -1.468 1.245 4.502 1.00 0.00 N ATOM 400 CA GLY A 26 -1.830 0.563 3.271 1.00 0.00 C ATOM 401 C GLY A 26 -2.256 -0.881 3.549 1.00 0.00 C ATOM 402 O GLY A 26 -1.821 -1.481 4.531 1.00 0.00 O ATOM 0 H GLY A 26 -0.971 0.667 5.179 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.643 1.098 2.780 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.983 0.570 2.584 1.00 0.00 H new ATOM 406 N ARG A 27 -3.099 -1.396 2.667 1.00 0.00 N ATOM 407 CA ARG A 27 -3.603 -2.750 2.816 1.00 0.00 C ATOM 408 C ARG A 27 -3.664 -3.447 1.456 1.00 0.00 C ATOM 409 O ARG A 27 -4.092 -2.853 0.468 1.00 0.00 O ATOM 410 CB ARG A 27 -4.998 -2.752 3.445 1.00 0.00 C ATOM 411 CG ARG A 27 -5.194 -3.976 4.343 1.00 0.00 C ATOM 412 CD ARG A 27 -4.563 -3.752 5.719 1.00 0.00 C ATOM 413 NE ARG A 27 -5.305 -2.703 6.452 1.00 0.00 N ATOM 414 CZ ARG A 27 -4.837 -2.069 7.536 1.00 0.00 C ATOM 415 NH1 ARG A 27 -3.691 -2.469 8.103 1.00 0.00 N ATOM 416 NH2 ARG A 27 -5.516 -1.037 8.054 1.00 0.00 N ATOM 0 H ARG A 27 -3.446 -0.900 1.846 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.919 -3.288 3.473 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -5.139 -1.842 4.029 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.754 -2.748 2.660 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -6.258 -4.182 4.456 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.748 -4.852 3.872 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.573 -4.681 6.288 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.519 -3.459 5.606 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.231 -2.446 6.111 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.175 -3.256 7.710 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.335 -1.987 8.928 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.389 -0.734 7.623 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.160 -0.555 8.879 1.00 0.00 H new ATOM 430 N CYS A 28 -3.229 -4.699 1.447 1.00 0.00 N ATOM 431 CA CYS A 28 -3.057 -5.423 0.200 1.00 0.00 C ATOM 432 C CYS A 28 -4.405 -6.036 -0.188 1.00 0.00 C ATOM 433 O CYS A 28 -4.768 -7.105 0.299 1.00 0.00 O ATOM 434 CB CYS A 28 -1.959 -6.483 0.308 1.00 0.00 C ATOM 435 SG CYS A 28 -1.280 -7.050 -1.294 1.00 0.00 S ATOM 0 H CYS A 28 -2.991 -5.230 2.285 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.732 -4.736 -0.581 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.144 -6.082 0.910 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.357 -7.345 0.844 1.00 0.00 H new ATOM 440 N VAL A 29 -5.109 -5.332 -1.063 1.00 0.00 N ATOM 441 CA VAL A 29 -6.409 -5.793 -1.521 1.00 0.00 C ATOM 442 C VAL A 29 -6.240 -6.562 -2.832 1.00 0.00 C ATOM 443 O VAL A 29 -5.921 -5.975 -3.864 1.00 0.00 O ATOM 444 CB VAL A 29 -7.369 -4.608 -1.642 1.00 0.00 C ATOM 445 CG1 VAL A 29 -8.715 -5.051 -2.218 1.00 0.00 C ATOM 446 CG2 VAL A 29 -7.553 -3.910 -0.293 1.00 0.00 C ATOM 0 H VAL A 29 -4.804 -4.446 -1.467 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.849 -6.479 -0.797 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.928 -3.889 -2.333 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.379 -4.190 -2.294 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.563 -5.481 -3.208 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -9.163 -5.798 -1.563 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -8.240 -3.072 -0.408 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -7.961 -4.617 0.430 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.590 -3.544 0.061 1.00 0.00 H new ATOM 456 N ASN A 30 -6.462 -7.866 -2.748 1.00 0.00 N ATOM 457 CA ASN A 30 -6.512 -8.695 -3.940 1.00 0.00 C ATOM 458 C ASN A 30 -5.185 -8.578 -4.693 1.00 0.00 C ATOM 459 O ASN A 30 -5.161 -8.596 -5.922 1.00 0.00 O ATOM 460 CB ASN A 30 -7.630 -8.240 -4.881 1.00 0.00 C ATOM 461 CG ASN A 30 -8.974 -8.187 -4.150 1.00 0.00 C ATOM 462 OD1 ASN A 30 -9.165 -8.786 -3.104 1.00 0.00 O ATOM 463 ND2 ASN A 30 -9.891 -7.439 -4.756 1.00 0.00 N ATOM 0 H ASN A 30 -6.609 -8.368 -1.873 1.00 0.00 H new ATOM 0 HA ASN A 30 -6.698 -9.723 -3.628 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.392 -7.256 -5.285 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.699 -8.924 -5.727 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.820 -7.340 -4.347 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.665 -6.964 -5.630 1.00 0.00 H new ATOM 470 N GLY A 31 -4.113 -8.462 -3.924 1.00 0.00 N ATOM 471 CA GLY A 31 -2.776 -8.549 -4.484 1.00 0.00 C ATOM 472 C GLY A 31 -2.314 -7.190 -5.014 1.00 0.00 C ATOM 473 O GLY A 31 -1.306 -7.103 -5.714 1.00 0.00 O ATOM 0 H GLY A 31 -4.144 -8.308 -2.916 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.081 -8.902 -3.722 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.763 -9.282 -5.291 1.00 0.00 H new ATOM 477 N PHE A 32 -3.072 -6.164 -4.659 1.00 0.00 N ATOM 478 CA PHE A 32 -2.700 -4.803 -5.006 1.00 0.00 C ATOM 479 C PHE A 32 -2.863 -3.867 -3.806 1.00 0.00 C ATOM 480 O PHE A 32 -3.784 -4.031 -3.007 1.00 0.00 O ATOM 481 CB PHE A 32 -3.645 -4.351 -6.121 1.00 0.00 C ATOM 482 CG PHE A 32 -3.315 -4.942 -7.494 1.00 0.00 C ATOM 483 CD1 PHE A 32 -2.346 -4.376 -8.262 1.00 0.00 C ATOM 484 CD2 PHE A 32 -3.990 -6.033 -7.944 1.00 0.00 C ATOM 485 CE1 PHE A 32 -2.039 -4.924 -9.536 1.00 0.00 C ATOM 486 CE2 PHE A 32 -3.683 -6.581 -9.218 1.00 0.00 C ATOM 487 CZ PHE A 32 -2.715 -6.015 -9.987 1.00 0.00 C ATOM 0 H PHE A 32 -3.943 -6.247 -4.134 1.00 0.00 H new ATOM 0 HA PHE A 32 -1.656 -4.771 -5.319 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.665 -4.627 -5.853 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -3.617 -3.263 -6.189 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -1.810 -3.510 -7.903 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.759 -6.483 -7.333 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -1.269 -4.475 -10.146 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.219 -7.448 -9.576 1.00 0.00 H new ATOM 0 HZ PHE A 32 -2.483 -6.432 -10.956 1.00 0.00 H new ATOM 497 N CYS A 33 -1.954 -2.908 -3.717 1.00 0.00 N ATOM 498 CA CYS A 33 -1.898 -2.035 -2.556 1.00 0.00 C ATOM 499 C CYS A 33 -3.098 -1.088 -2.609 1.00 0.00 C ATOM 500 O CYS A 33 -3.460 -0.597 -3.678 1.00 0.00 O ATOM 501 CB CYS A 33 -0.573 -1.273 -2.485 1.00 0.00 C ATOM 502 SG CYS A 33 0.897 -2.317 -2.170 1.00 0.00 S ATOM 0 H CYS A 33 -1.250 -2.716 -4.430 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.948 -2.633 -1.646 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.427 -0.738 -3.423 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.643 -0.522 -1.698 1.00 0.00 H new ATOM 507 N ASP A 34 -3.683 -0.860 -1.442 1.00 0.00 N ATOM 508 CA ASP A 34 -4.694 0.174 -1.301 1.00 0.00 C ATOM 509 C ASP A 34 -4.283 1.133 -0.182 1.00 0.00 C ATOM 510 O ASP A 34 -4.206 0.740 0.981 1.00 0.00 O ATOM 511 CB ASP A 34 -6.051 -0.429 -0.932 1.00 0.00 C ATOM 512 CG ASP A 34 -7.229 0.546 -0.995 1.00 0.00 C ATOM 513 OD1 ASP A 34 -7.209 1.614 -0.365 1.00 0.00 O ATOM 514 OD2 ASP A 34 -8.212 0.164 -1.739 1.00 0.00 O ATOM 0 H ASP A 34 -3.476 -1.374 -0.585 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.778 0.696 -2.254 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.254 -1.265 -1.601 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -5.989 -0.836 0.077 1.00 0.00 H new ATOM 520 N CYS A 35 -4.030 2.375 -0.573 1.00 0.00 N ATOM 521 CA CYS A 35 -3.352 3.311 0.306 1.00 0.00 C ATOM 522 C CYS A 35 -4.377 4.331 0.805 1.00 0.00 C ATOM 523 O CYS A 35 -5.258 4.749 0.055 1.00 0.00 O ATOM 524 CB CYS A 35 -2.169 3.986 -0.392 1.00 0.00 C ATOM 525 SG CYS A 35 -0.836 2.847 -0.918 1.00 0.00 S ATOM 0 H CYS A 35 -4.283 2.753 -1.486 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.931 2.775 1.157 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.538 4.520 -1.268 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.746 4.732 0.281 1.00 0.00 H new ATOM 530 N PHE A 36 -4.229 4.703 2.067 1.00 0.00 N ATOM 531 CA PHE A 36 -5.143 5.652 2.681 1.00 0.00 C ATOM 532 C PHE A 36 -4.543 6.243 3.958 1.00 0.00 C ATOM 533 O PHE A 36 -3.583 5.703 4.505 1.00 0.00 O ATOM 534 CB PHE A 36 -6.415 4.880 3.037 1.00 0.00 C ATOM 535 CG PHE A 36 -6.157 3.543 3.736 1.00 0.00 C ATOM 536 CD1 PHE A 36 -6.021 3.498 5.088 1.00 0.00 C ATOM 537 CD2 PHE A 36 -6.063 2.401 3.003 1.00 0.00 C ATOM 538 CE1 PHE A 36 -5.782 2.258 5.736 1.00 0.00 C ATOM 539 CE2 PHE A 36 -5.823 1.160 3.651 1.00 0.00 C ATOM 540 CZ PHE A 36 -5.689 1.115 5.005 1.00 0.00 C ATOM 541 OXT PHE A 36 -5.121 7.315 4.385 1.00 0.00 O ATOM 0 H PHE A 36 -3.489 4.364 2.682 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.345 6.474 1.994 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -7.036 5.501 3.682 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -6.984 4.698 2.125 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.095 4.406 5.669 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.171 2.438 1.929 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -5.674 2.222 6.810 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.747 0.253 3.070 1.00 0.00 H new ATOM 0 HZ PHE A 36 -5.509 0.171 5.499 1.00 0.00 H new TER 551 PHE A 36