USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 275 hydrogens (7 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 NoAdj-H: A 22 DNP H2 : A 22 DNP N : A 21 MET C :(H bumps) USER MOD Set 1.1: A 16 GLN :FLIP amide:sc= -0.503 F(o=-2.8,f=-0.2) USER MOD Set 1.2: A 20 SER OG : rot -162:sc= 0.304 USER MOD Single : A 1 ARG N :NH3+ -123:sc= 0.372 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -29:sc= 0.785 USER MOD Single : A 9 LYS NZ :NH3+ 163:sc= -0.0469 (180deg=-0.497) USER MOD Single : A 10 SER OG : rot 180:sc= -0.988 USER MOD Single : A 13 THR OG1 : rot -149:sc= 1.36 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.0045) USER MOD Single : A 21 MET CE :methyl -174:sc= -0.467 (180deg=-0.539) USER MOD Single : A 22 DNP NG :NH3+ -116:sc= 0.0298 (180deg=-1.13) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= -0.378 USER MOD Single : A 30 LYS NZ :NH3+ 144:sc= -0.392 (180deg=-2.22!) USER MOD Single : A 31 THR OG1 : rot 160:sc= -0.771 USER MOD Single : A 34 THR OG1 : rot -162:sc= 1.04 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.370 15.955 -0.640 1.00 1.00 N ATOM 2 CA ARG A 1 0.300 15.967 -1.690 1.00 1.00 C ATOM 3 C ARG A 1 -0.846 15.163 -1.049 1.00 1.00 C ATOM 4 O ARG A 1 -0.706 14.774 0.096 1.00 1.00 O ATOM 5 CB ARG A 1 0.840 15.279 -2.985 1.00 1.00 C ATOM 6 CG ARG A 1 -0.047 15.435 -4.276 1.00 1.00 C ATOM 7 CD ARG A 1 -0.092 16.897 -4.831 1.00 1.00 C ATOM 8 NE ARG A 1 -1.276 17.661 -4.293 1.00 1.00 N ATOM 9 CZ ARG A 1 -2.099 18.221 -5.133 1.00 1.00 C ATOM 10 NH1 ARG A 1 -1.709 19.305 -5.723 1.00 1.00 N ATOM 11 NH2 ARG A 1 -3.255 17.671 -5.335 1.00 1.00 N ATOM 0 H1 ARG A 1 1.628 16.933 -0.396 1.00 1.00 H new ATOM 0 H2 ARG A 1 1.018 15.467 0.209 1.00 1.00 H new ATOM 0 H3 ARG A 1 2.207 15.457 -1.003 1.00 1.00 H new ATOM 0 HA ARG A 1 -0.024 16.965 -1.986 1.00 1.00 H new ATOM 0 HB2 ARG A 1 1.830 15.681 -3.199 1.00 1.00 H new ATOM 0 HB3 ARG A 1 0.965 14.215 -2.781 1.00 1.00 H new ATOM 0 HG2 ARG A 1 0.336 14.772 -5.052 1.00 1.00 H new ATOM 0 HG3 ARG A 1 -1.062 15.109 -4.051 1.00 1.00 H new ATOM 0 HD2 ARG A 1 0.828 17.416 -4.564 1.00 1.00 H new ATOM 0 HD3 ARG A 1 -0.139 16.872 -5.920 1.00 1.00 H new ATOM 0 HE ARG A 1 -1.430 17.738 -3.288 1.00 1.00 H new ATOM 0 HH11 ARG A 1 -0.786 19.691 -5.523 1.00 1.00 H new ATOM 0 HH12 ARG A 1 -2.325 19.774 -6.388 1.00 1.00 H new ATOM 0 HH21 ARG A 1 -3.506 16.815 -4.840 1.00 1.00 H new ATOM 0 HH22 ARG A 1 -3.914 18.094 -5.989 1.00 1.00 H new ATOM 27 N SER A 2 -1.917 14.927 -1.753 1.00 1.00 N ATOM 28 CA SER A 2 -3.049 14.150 -1.159 1.00 1.00 C ATOM 29 C SER A 2 -3.137 12.816 -1.908 1.00 1.00 C ATOM 30 O SER A 2 -3.366 12.820 -3.102 1.00 1.00 O ATOM 31 CB SER A 2 -4.344 14.949 -1.345 1.00 1.00 C ATOM 32 OG SER A 2 -3.950 16.300 -1.107 1.00 1.00 O ATOM 0 H SER A 2 -2.061 15.237 -2.714 1.00 1.00 H new ATOM 0 HA SER A 2 -2.895 13.970 -0.095 1.00 1.00 H new ATOM 0 HB2 SER A 2 -4.751 14.822 -2.348 1.00 1.00 H new ATOM 0 HB3 SER A 2 -5.115 14.628 -0.645 1.00 1.00 H new ATOM 0 HG SER A 2 -4.726 16.890 -1.208 1.00 1.00 H new ATOM 38 N CYS A 3 -2.949 11.731 -1.204 1.00 1.00 N ATOM 39 CA CYS A 3 -3.007 10.387 -1.808 1.00 1.00 C ATOM 40 C CYS A 3 -3.903 9.560 -0.872 1.00 1.00 C ATOM 41 O CYS A 3 -3.778 9.605 0.338 1.00 1.00 O ATOM 42 CB CYS A 3 -1.573 9.864 -1.877 1.00 1.00 C ATOM 43 SG CYS A 3 -0.685 9.602 -0.321 1.00 1.00 S ATOM 0 H CYS A 3 -2.752 11.732 -0.203 1.00 1.00 H new ATOM 0 HA CYS A 3 -3.417 10.355 -2.818 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -1.589 8.916 -2.415 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -0.992 10.563 -2.479 1.00 1.00 H new ATOM 48 N ILE A 4 -4.789 8.827 -1.475 1.00 1.00 N ATOM 49 CA ILE A 4 -5.742 7.966 -0.734 1.00 1.00 C ATOM 50 C ILE A 4 -5.593 6.517 -1.174 1.00 1.00 C ATOM 51 O ILE A 4 -5.231 6.246 -2.305 1.00 1.00 O ATOM 52 CB ILE A 4 -7.197 8.501 -1.018 1.00 1.00 C ATOM 53 CG1 ILE A 4 -7.581 8.527 -2.553 1.00 1.00 C ATOM 54 CG2 ILE A 4 -7.319 9.939 -0.480 1.00 1.00 C ATOM 55 CD1 ILE A 4 -8.095 7.143 -3.047 1.00 1.00 C ATOM 0 H ILE A 4 -4.895 8.789 -2.489 1.00 1.00 H new ATOM 0 HA ILE A 4 -5.540 8.001 0.337 1.00 1.00 H new ATOM 0 HB ILE A 4 -7.877 7.810 -0.520 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -8.350 9.281 -2.722 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -6.711 8.822 -3.140 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -8.323 10.316 -0.673 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -7.130 9.943 0.593 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -6.590 10.577 -0.979 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -8.347 7.205 -4.106 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -7.317 6.393 -2.903 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -8.981 6.860 -2.479 1.00 1.00 H new ATOM 67 N ASP A 5 -5.881 5.641 -0.264 1.00 1.00 N ATOM 68 CA ASP A 5 -5.800 4.181 -0.522 1.00 1.00 C ATOM 69 C ASP A 5 -7.046 3.782 -1.304 1.00 1.00 C ATOM 70 O ASP A 5 -8.108 4.371 -1.195 1.00 1.00 O ATOM 71 CB ASP A 5 -5.852 3.344 0.756 1.00 1.00 C ATOM 72 CG ASP A 5 -4.889 3.903 1.765 1.00 1.00 C ATOM 73 OD1 ASP A 5 -3.747 3.971 1.376 1.00 1.00 O ATOM 74 OD2 ASP A 5 -5.293 4.244 2.860 1.00 1.00 O ATOM 0 H ASP A 5 -6.180 5.883 0.681 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.857 4.000 -1.039 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -6.863 3.346 1.163 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -5.600 2.307 0.534 1.00 1.00 H new ATOM 79 N THR A 6 -6.848 2.769 -2.091 1.00 1.00 N ATOM 80 CA THR A 6 -7.957 2.233 -2.932 1.00 1.00 C ATOM 81 C THR A 6 -7.756 0.725 -3.030 1.00 1.00 C ATOM 82 O THR A 6 -8.089 0.093 -4.014 1.00 1.00 O ATOM 83 CB THR A 6 -7.848 2.994 -4.273 1.00 1.00 C ATOM 84 OG1 THR A 6 -8.809 2.442 -5.158 1.00 1.00 O ATOM 85 CG2 THR A 6 -6.500 2.791 -4.991 1.00 1.00 C ATOM 0 H THR A 6 -5.958 2.281 -2.192 1.00 1.00 H new ATOM 0 HA THR A 6 -8.964 2.379 -2.540 1.00 1.00 H new ATOM 0 HB THR A 6 -7.980 4.051 -4.041 1.00 1.00 H new ATOM 0 HG1 THR A 6 -8.954 1.499 -4.936 1.00 1.00 H new ATOM 0 HG21 THR A 6 -6.496 3.355 -5.924 1.00 1.00 H new ATOM 0 HG22 THR A 6 -5.690 3.143 -4.351 1.00 1.00 H new ATOM 0 HG23 THR A 6 -6.358 1.732 -5.206 1.00 1.00 H new ATOM 93 N ILE A 7 -7.209 0.220 -1.966 1.00 1.00 N ATOM 94 CA ILE A 7 -6.919 -1.235 -1.854 1.00 1.00 C ATOM 95 C ILE A 7 -7.486 -1.662 -0.489 1.00 1.00 C ATOM 96 O ILE A 7 -7.693 -0.820 0.363 1.00 1.00 O ATOM 97 CB ILE A 7 -5.377 -1.326 -1.979 1.00 1.00 C ATOM 98 CG1 ILE A 7 -4.823 -2.758 -2.117 1.00 1.00 C ATOM 99 CG2 ILE A 7 -4.734 -0.713 -0.739 1.00 1.00 C ATOM 100 CD1 ILE A 7 -5.121 -3.328 -3.516 1.00 1.00 C ATOM 0 H ILE A 7 -6.943 0.767 -1.147 1.00 1.00 H new ATOM 0 HA ILE A 7 -7.361 -1.892 -2.603 1.00 1.00 H new ATOM 0 HB ILE A 7 -5.133 -0.791 -2.897 1.00 1.00 H new ATOM 0 HG12 ILE A 7 -3.747 -2.755 -1.943 1.00 1.00 H new ATOM 0 HG13 ILE A 7 -5.267 -3.399 -1.356 1.00 1.00 H new ATOM 0 HG21 ILE A 7 -3.649 -0.775 -0.823 1.00 1.00 H new ATOM 0 HG22 ILE A 7 -5.032 0.332 -0.653 1.00 1.00 H new ATOM 0 HG23 ILE A 7 -5.061 -1.257 0.147 1.00 1.00 H new ATOM 0 HD11 ILE A 7 -4.721 -4.339 -3.590 1.00 1.00 H new ATOM 0 HD12 ILE A 7 -6.199 -3.352 -3.677 1.00 1.00 H new ATOM 0 HD13 ILE A 7 -4.655 -2.697 -4.273 1.00 1.00 H new ATOM 112 N PRO A 8 -7.733 -2.927 -0.277 1.00 1.00 N ATOM 113 CA PRO A 8 -7.763 -3.514 1.081 1.00 1.00 C ATOM 114 C PRO A 8 -6.348 -3.669 1.650 1.00 1.00 C ATOM 115 O PRO A 8 -5.467 -4.236 1.031 1.00 1.00 O ATOM 116 CB PRO A 8 -8.503 -4.847 0.915 1.00 1.00 C ATOM 117 CG PRO A 8 -7.926 -5.286 -0.434 1.00 1.00 C ATOM 118 CD PRO A 8 -8.046 -3.998 -1.270 1.00 1.00 C ATOM 0 HA PRO A 8 -8.273 -2.879 1.806 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -8.281 -5.552 1.716 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -9.586 -4.725 0.888 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -6.892 -5.620 -0.346 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -8.491 -6.110 -0.871 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -7.346 -3.992 -2.105 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -9.045 -3.880 -1.690 1.00 1.00 H new ATOM 126 N LYS A 9 -6.180 -3.151 2.843 1.00 1.00 N ATOM 127 CA LYS A 9 -4.867 -3.218 3.558 1.00 1.00 C ATOM 128 C LYS A 9 -4.487 -4.680 3.603 1.00 1.00 C ATOM 129 O LYS A 9 -3.344 -5.076 3.619 1.00 1.00 O ATOM 130 CB LYS A 9 -5.022 -2.690 4.993 1.00 1.00 C ATOM 131 CG LYS A 9 -3.630 -2.678 5.681 1.00 1.00 C ATOM 132 CD LYS A 9 -3.304 -3.967 6.466 1.00 1.00 C ATOM 133 CE LYS A 9 -1.824 -3.868 6.912 1.00 1.00 C ATOM 134 NZ LYS A 9 -1.623 -2.669 7.788 1.00 1.00 N ATOM 0 H LYS A 9 -6.916 -2.673 3.363 1.00 1.00 H new ATOM 0 HA LYS A 9 -4.112 -2.616 3.053 1.00 1.00 H new ATOM 0 HB2 LYS A 9 -5.444 -1.685 4.981 1.00 1.00 H new ATOM 0 HB3 LYS A 9 -5.713 -3.320 5.553 1.00 1.00 H new ATOM 0 HG2 LYS A 9 -2.863 -2.524 4.922 1.00 1.00 H new ATOM 0 HG3 LYS A 9 -3.580 -1.828 6.362 1.00 1.00 H new ATOM 0 HD2 LYS A 9 -3.961 -4.068 7.330 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -3.460 -4.847 5.843 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -1.538 -4.772 7.450 1.00 1.00 H new ATOM 0 HE3 LYS A 9 -1.177 -3.800 6.037 1.00 1.00 H new ATOM 0 HZ1 LYS A 9 -0.727 -2.764 8.307 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 -1.594 -1.811 7.201 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 -2.409 -2.598 8.465 1.00 1.00 H new ATOM 148 N SER A 10 -5.531 -5.437 3.636 1.00 1.00 N ATOM 149 CA SER A 10 -5.485 -6.906 3.680 1.00 1.00 C ATOM 150 C SER A 10 -4.441 -7.363 2.637 1.00 1.00 C ATOM 151 O SER A 10 -3.666 -8.276 2.840 1.00 1.00 O ATOM 152 CB SER A 10 -6.931 -7.405 3.354 1.00 1.00 C ATOM 153 OG SER A 10 -7.801 -6.324 3.726 1.00 1.00 O ATOM 0 H SER A 10 -6.481 -5.065 3.634 1.00 1.00 H new ATOM 0 HA SER A 10 -5.189 -7.313 4.647 1.00 1.00 H new ATOM 0 HB2 SER A 10 -7.034 -7.646 2.296 1.00 1.00 H new ATOM 0 HB3 SER A 10 -7.169 -8.311 3.912 1.00 1.00 H new ATOM 0 HG SER A 10 -8.731 -6.575 3.543 1.00 1.00 H new ATOM 159 N ARG A 11 -4.463 -6.674 1.524 1.00 1.00 N ATOM 160 CA ARG A 11 -3.521 -6.986 0.414 1.00 1.00 C ATOM 161 C ARG A 11 -2.187 -6.356 0.769 1.00 1.00 C ATOM 162 O ARG A 11 -1.155 -6.917 0.472 1.00 1.00 O ATOM 163 CB ARG A 11 -4.043 -6.384 -0.890 1.00 1.00 C ATOM 164 CG ARG A 11 -3.615 -7.236 -2.105 1.00 1.00 C ATOM 165 CD ARG A 11 -4.316 -8.624 -2.077 1.00 1.00 C ATOM 166 NE ARG A 11 -3.653 -9.460 -3.127 1.00 1.00 N ATOM 167 CZ ARG A 11 -4.332 -10.126 -4.018 1.00 1.00 C ATOM 168 NH1 ARG A 11 -4.914 -9.456 -4.967 1.00 1.00 N ATOM 169 NH2 ARG A 11 -4.374 -11.419 -3.889 1.00 1.00 N ATOM 0 H ARG A 11 -5.102 -5.901 1.338 1.00 1.00 H new ATOM 0 HA ARG A 11 -3.420 -8.063 0.281 1.00 1.00 H new ATOM 0 HB2 ARG A 11 -5.130 -6.317 -0.854 1.00 1.00 H new ATOM 0 HB3 ARG A 11 -3.664 -5.368 -1.003 1.00 1.00 H new ATOM 0 HG2 ARG A 11 -3.867 -6.714 -3.028 1.00 1.00 H new ATOM 0 HG3 ARG A 11 -2.533 -7.369 -2.099 1.00 1.00 H new ATOM 0 HD2 ARG A 11 -4.219 -9.087 -1.095 1.00 1.00 H new ATOM 0 HD3 ARG A 11 -5.383 -8.523 -2.278 1.00 1.00 H new ATOM 0 HE ARG A 11 -2.634 -9.510 -3.146 1.00 1.00 H new ATOM 0 HH11 ARG A 11 -4.831 -8.440 -4.998 1.00 1.00 H new ATOM 0 HH12 ARG A 11 -5.453 -9.946 -5.681 1.00 1.00 H new ATOM 0 HH21 ARG A 11 -3.888 -11.870 -3.114 1.00 1.00 H new ATOM 0 HH22 ARG A 11 -4.893 -11.982 -4.563 1.00 1.00 H new ATOM 183 N CYS A 12 -2.213 -5.219 1.408 1.00 1.00 N ATOM 184 CA CYS A 12 -0.921 -4.560 1.779 1.00 1.00 C ATOM 185 C CYS A 12 -0.616 -5.021 3.196 1.00 1.00 C ATOM 186 O CYS A 12 -0.336 -4.265 4.105 1.00 1.00 O ATOM 187 CB CYS A 12 -1.050 -3.022 1.736 1.00 1.00 C ATOM 188 SG CYS A 12 -0.065 -2.257 0.436 1.00 1.00 S ATOM 0 H CYS A 12 -3.058 -4.721 1.688 1.00 1.00 H new ATOM 0 HA CYS A 12 -0.128 -4.829 1.082 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -2.097 -2.757 1.592 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -0.747 -2.612 2.700 1.00 1.00 H new ATOM 193 N THR A 13 -0.686 -6.314 3.325 1.00 1.00 N ATOM 194 CA THR A 13 -0.408 -6.934 4.651 1.00 1.00 C ATOM 195 C THR A 13 1.090 -6.815 4.900 1.00 1.00 C ATOM 196 O THR A 13 1.827 -6.355 4.050 1.00 1.00 O ATOM 197 CB THR A 13 -0.888 -8.421 4.626 1.00 1.00 C ATOM 198 OG1 THR A 13 -0.307 -9.015 5.783 1.00 1.00 O ATOM 199 CG2 THR A 13 -0.383 -9.197 3.405 1.00 1.00 C ATOM 0 H THR A 13 -0.922 -6.966 2.577 1.00 1.00 H new ATOM 0 HA THR A 13 -0.942 -6.436 5.460 1.00 1.00 H new ATOM 0 HB THR A 13 -1.977 -8.450 4.593 1.00 1.00 H new ATOM 0 HG1 THR A 13 -0.131 -9.964 5.611 1.00 1.00 H new ATOM 0 HG21 THR A 13 -0.751 -10.222 3.448 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.745 -8.719 2.495 1.00 1.00 H new ATOM 0 HG23 THR A 13 0.707 -9.203 3.403 1.00 1.00 H new ATOM 207 N ALA A 14 1.551 -7.235 6.033 1.00 1.00 N ATOM 208 CA ALA A 14 3.014 -7.094 6.260 1.00 1.00 C ATOM 209 C ALA A 14 3.750 -8.007 5.296 1.00 1.00 C ATOM 210 O ALA A 14 4.928 -7.842 5.055 1.00 1.00 O ATOM 211 CB ALA A 14 3.333 -7.470 7.722 1.00 1.00 C ATOM 0 H ALA A 14 1.009 -7.655 6.788 1.00 1.00 H new ATOM 0 HA ALA A 14 3.333 -6.067 6.085 1.00 1.00 H new ATOM 0 HB1 ALA A 14 4.404 -7.370 7.898 1.00 1.00 H new ATOM 0 HB2 ALA A 14 2.791 -6.806 8.395 1.00 1.00 H new ATOM 0 HB3 ALA A 14 3.030 -8.501 7.907 1.00 1.00 H new ATOM 217 N PHE A 15 3.013 -8.933 4.758 1.00 1.00 N ATOM 218 CA PHE A 15 3.626 -9.898 3.799 1.00 1.00 C ATOM 219 C PHE A 15 3.714 -9.312 2.380 1.00 1.00 C ATOM 220 O PHE A 15 4.422 -9.854 1.554 1.00 1.00 O ATOM 221 CB PHE A 15 2.782 -11.218 3.769 1.00 1.00 C ATOM 222 CG PHE A 15 1.918 -11.430 5.038 1.00 1.00 C ATOM 223 CD1 PHE A 15 2.388 -11.135 6.308 1.00 1.00 C ATOM 224 CD2 PHE A 15 0.633 -11.929 4.911 1.00 1.00 C ATOM 225 CE1 PHE A 15 1.592 -11.333 7.417 1.00 1.00 C ATOM 226 CE2 PHE A 15 -0.164 -12.128 6.020 1.00 1.00 C ATOM 227 CZ PHE A 15 0.317 -11.830 7.274 1.00 1.00 C ATOM 0 H PHE A 15 2.018 -9.067 4.937 1.00 1.00 H new ATOM 0 HA PHE A 15 4.640 -10.109 4.139 1.00 1.00 H new ATOM 0 HB2 PHE A 15 2.131 -11.204 2.895 1.00 1.00 H new ATOM 0 HB3 PHE A 15 3.455 -12.067 3.652 1.00 1.00 H new ATOM 0 HD1 PHE A 15 3.388 -10.746 6.431 1.00 1.00 H new ATOM 0 HD2 PHE A 15 0.249 -12.166 3.930 1.00 1.00 H new ATOM 0 HE1 PHE A 15 1.971 -11.097 8.401 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -1.165 -12.517 5.904 1.00 1.00 H new ATOM 0 HZ PHE A 15 -0.304 -11.986 8.144 1.00 1.00 H new ATOM 237 N GLN A 16 2.998 -8.236 2.138 1.00 1.00 N ATOM 238 CA GLN A 16 3.016 -7.589 0.778 1.00 1.00 C ATOM 239 C GLN A 16 3.489 -6.136 0.904 1.00 1.00 C ATOM 240 O GLN A 16 4.268 -5.659 0.112 1.00 1.00 O ATOM 241 CB GLN A 16 1.614 -7.606 0.181 1.00 1.00 C ATOM 242 CG GLN A 16 0.982 -8.991 0.385 1.00 1.00 C ATOM 243 CD GLN A 16 0.844 -9.750 -0.911 1.00 1.00 C ATOM 244 OE1 GLN A 16 1.885 -10.358 -1.360 1.00 1.00 O flip ATOM 245 NE2 GLN A 16 -0.197 -9.805 -1.540 1.00 1.00 N flip ATOM 0 H GLN A 16 2.400 -7.775 2.824 1.00 1.00 H new ATOM 0 HA GLN A 16 3.696 -8.142 0.131 1.00 1.00 H new ATOM 0 HB2 GLN A 16 0.998 -6.841 0.653 1.00 1.00 H new ATOM 0 HB3 GLN A 16 1.658 -7.368 -0.882 1.00 1.00 H new ATOM 0 HG2 GLN A 16 1.592 -9.569 1.079 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -0.000 -8.876 0.844 1.00 1.00 H new ATOM 0 HE21 GLN A 16 -1.028 -9.327 -1.193 1.00 1.00 H new ATOM 0 HE22 GLN A 16 -0.238 -10.329 -2.414 1.00 1.00 H new ATOM 254 N CYS A 17 3.026 -5.435 1.888 1.00 1.00 N ATOM 255 CA CYS A 17 3.459 -4.002 2.068 1.00 1.00 C ATOM 256 C CYS A 17 4.999 -3.920 2.050 1.00 1.00 C ATOM 257 O CYS A 17 5.634 -2.937 1.711 1.00 1.00 O ATOM 258 CB CYS A 17 2.924 -3.505 3.404 1.00 1.00 C ATOM 259 SG CYS A 17 3.052 -1.742 3.797 1.00 1.00 S ATOM 0 H CYS A 17 2.365 -5.778 2.585 1.00 1.00 H new ATOM 0 HA CYS A 17 3.069 -3.384 1.259 1.00 1.00 H new ATOM 0 HB2 CYS A 17 1.871 -3.779 3.460 1.00 1.00 H new ATOM 0 HB3 CYS A 17 3.439 -4.056 4.191 1.00 1.00 H new ATOM 264 N LYS A 18 5.557 -5.025 2.426 1.00 1.00 N ATOM 265 CA LYS A 18 7.033 -5.127 2.483 1.00 1.00 C ATOM 266 C LYS A 18 7.629 -5.852 1.264 1.00 1.00 C ATOM 267 O LYS A 18 8.818 -5.769 1.031 1.00 1.00 O ATOM 268 CB LYS A 18 7.368 -5.868 3.799 1.00 1.00 C ATOM 269 CG LYS A 18 8.887 -5.883 4.084 1.00 1.00 C ATOM 270 CD LYS A 18 9.353 -4.434 4.317 1.00 1.00 C ATOM 271 CE LYS A 18 10.855 -4.387 4.538 1.00 1.00 C ATOM 272 NZ LYS A 18 11.248 -2.954 4.700 1.00 1.00 N ATOM 0 H LYS A 18 5.053 -5.869 2.698 1.00 1.00 H new ATOM 0 HA LYS A 18 7.477 -4.132 2.461 1.00 1.00 H new ATOM 0 HB2 LYS A 18 6.848 -5.388 4.628 1.00 1.00 H new ATOM 0 HB3 LYS A 18 7.000 -6.892 3.742 1.00 1.00 H new ATOM 0 HG2 LYS A 18 9.102 -6.496 4.959 1.00 1.00 H new ATOM 0 HG3 LYS A 18 9.426 -6.324 3.245 1.00 1.00 H new ATOM 0 HD2 LYS A 18 9.086 -3.818 3.458 1.00 1.00 H new ATOM 0 HD3 LYS A 18 8.839 -4.015 5.182 1.00 1.00 H new ATOM 0 HE2 LYS A 18 11.129 -4.961 5.423 1.00 1.00 H new ATOM 0 HE3 LYS A 18 11.380 -4.834 3.694 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 12.275 -2.891 4.853 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 10.993 -2.425 3.842 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 10.750 -2.548 5.518 1.00 1.00 H new ATOM 286 N HIS A 19 6.796 -6.532 0.529 1.00 1.00 N ATOM 287 CA HIS A 19 7.249 -7.289 -0.683 1.00 1.00 C ATOM 288 C HIS A 19 6.534 -6.902 -1.973 1.00 1.00 C ATOM 289 O HIS A 19 7.136 -6.719 -3.013 1.00 1.00 O ATOM 290 CB HIS A 19 7.032 -8.791 -0.441 1.00 1.00 C ATOM 291 CG HIS A 19 8.233 -9.387 0.266 1.00 1.00 C ATOM 292 ND1 HIS A 19 9.314 -9.664 -0.395 1.00 1.00 N ATOM 293 CD2 HIS A 19 8.372 -9.710 1.590 1.00 1.00 C ATOM 294 CE1 HIS A 19 10.070 -10.144 0.553 1.00 1.00 C ATOM 295 NE2 HIS A 19 9.571 -10.200 1.763 1.00 1.00 N ATOM 0 H HIS A 19 5.796 -6.600 0.718 1.00 1.00 H new ATOM 0 HA HIS A 19 8.300 -7.037 -0.821 1.00 1.00 H new ATOM 0 HB2 HIS A 19 6.135 -8.944 0.159 1.00 1.00 H new ATOM 0 HB3 HIS A 19 6.871 -9.300 -1.391 1.00 1.00 H new ATOM 0 HD2 HIS A 19 7.622 -9.582 2.357 1.00 1.00 H new ATOM 0 HE1 HIS A 19 11.074 -10.484 0.347 1.00 1.00 H new ATOM 0 HE2 HIS A 19 10.007 -10.539 2.621 1.00 1.00 H new ATOM 303 N SER A 20 5.250 -6.786 -1.879 1.00 1.00 N ATOM 304 CA SER A 20 4.428 -6.428 -3.063 1.00 1.00 C ATOM 305 C SER A 20 4.177 -4.927 -3.204 1.00 1.00 C ATOM 306 O SER A 20 3.117 -4.430 -2.855 1.00 1.00 O ATOM 307 CB SER A 20 3.085 -7.160 -2.965 1.00 1.00 C ATOM 308 OG SER A 20 3.348 -8.380 -2.284 1.00 1.00 O ATOM 0 H SER A 20 4.721 -6.926 -1.018 1.00 1.00 H new ATOM 0 HA SER A 20 4.988 -6.731 -3.948 1.00 1.00 H new ATOM 0 HB2 SER A 20 2.354 -6.561 -2.422 1.00 1.00 H new ATOM 0 HB3 SER A 20 2.671 -7.348 -3.956 1.00 1.00 H new ATOM 0 HG SER A 20 2.613 -9.008 -2.443 1.00 1.00 H new ATOM 314 N MET A 21 5.134 -4.218 -3.754 1.00 1.00 N ATOM 315 CA MET A 21 4.932 -2.735 -3.919 1.00 1.00 C ATOM 316 C MET A 21 3.679 -2.535 -4.743 1.00 1.00 C ATOM 317 O MET A 21 3.110 -1.469 -4.767 1.00 1.00 O ATOM 318 CB MET A 21 6.120 -2.092 -4.657 1.00 1.00 C ATOM 319 CG MET A 21 7.293 -1.875 -3.690 1.00 1.00 C ATOM 320 SD MET A 21 8.358 -0.472 -4.101 1.00 1.00 S ATOM 321 CE MET A 21 7.188 0.803 -3.560 1.00 1.00 C ATOM 0 H MET A 21 6.025 -4.585 -4.089 1.00 1.00 H new ATOM 0 HA MET A 21 4.849 -2.268 -2.938 1.00 1.00 H new ATOM 0 HB2 MET A 21 6.434 -2.731 -5.482 1.00 1.00 H new ATOM 0 HB3 MET A 21 5.815 -1.139 -5.090 1.00 1.00 H new ATOM 0 HG2 MET A 21 6.896 -1.731 -2.685 1.00 1.00 H new ATOM 0 HG3 MET A 21 7.900 -2.780 -3.667 1.00 1.00 H new ATOM 0 HE1 MET A 21 7.580 1.788 -3.813 1.00 1.00 H new ATOM 0 HE2 MET A 21 6.231 0.654 -4.060 1.00 1.00 H new ATOM 0 HE3 MET A 21 7.049 0.735 -2.481 1.00 1.00 H new HETATM 331 N DNP A 22 3.237 -3.575 -5.391 1.00 1.00 N HETATM 332 CA DNP A 22 2.002 -3.431 -6.206 1.00 1.00 C HETATM 333 CB DNP A 22 1.671 -4.753 -6.801 1.00 1.00 C HETATM 334 NG DNP A 22 1.723 -5.759 -5.681 1.00 1.00 N HETATM 335 C DNP A 22 0.832 -2.968 -5.340 1.00 1.00 C HETATM 336 O DNP A 22 -0.235 -2.787 -5.880 1.00 1.00 O HETATM 0 HG3 DNP A 22 2.470 -6.430 -5.860 1.00 1.00 H new HETATM 0 HG2 DNP A 22 1.903 -5.278 -4.800 1.00 1.00 H new HETATM 0 HG1 DNP A 22 0.831 -6.251 -5.624 1.00 1.00 H new HETATM 0 HB3 DNP A 22 0.682 -4.734 -7.258 1.00 1.00 H new HETATM 0 HB2 DNP A 22 2.381 -5.012 -7.587 1.00 1.00 H new HETATM 0 HA DNP A 22 2.174 -2.688 -6.984 1.00 1.00 H new HETATM 0 H DNP A 22 3.700 -4.481 -5.322 1.00 1.00 H new ATOM 344 N TYR A 23 1.014 -2.837 -4.053 1.00 1.00 N ATOM 345 CA TYR A 23 -0.116 -2.355 -3.227 1.00 1.00 C ATOM 346 C TYR A 23 0.531 -1.163 -2.502 1.00 1.00 C ATOM 347 O TYR A 23 0.122 -0.023 -2.639 1.00 1.00 O ATOM 348 CB TYR A 23 -0.554 -3.509 -2.268 1.00 1.00 C ATOM 349 CG TYR A 23 -0.695 -4.836 -3.044 1.00 1.00 C ATOM 350 CD1 TYR A 23 -1.395 -4.934 -4.233 1.00 1.00 C ATOM 351 CD2 TYR A 23 -0.100 -5.967 -2.539 1.00 1.00 C ATOM 352 CE1 TYR A 23 -1.496 -6.142 -4.895 1.00 1.00 C ATOM 353 CE2 TYR A 23 -0.201 -7.171 -3.199 1.00 1.00 C ATOM 354 CZ TYR A 23 -0.897 -7.270 -4.381 1.00 1.00 C ATOM 355 OH TYR A 23 -0.995 -8.472 -5.043 1.00 1.00 O ATOM 0 H TYR A 23 1.879 -3.039 -3.552 1.00 1.00 H new ATOM 0 HA TYR A 23 -1.024 -2.065 -3.756 1.00 1.00 H new ATOM 0 HB2 TYR A 23 0.180 -3.624 -1.470 1.00 1.00 H new ATOM 0 HB3 TYR A 23 -1.503 -3.256 -1.795 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -1.868 -4.056 -4.648 1.00 1.00 H new ATOM 0 HD2 TYR A 23 0.453 -5.911 -1.613 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -2.048 -6.202 -5.821 1.00 1.00 H new ATOM 0 HE2 TYR A 23 0.272 -8.048 -2.783 1.00 1.00 H new ATOM 0 HH TYR A 23 -0.513 -9.162 -4.541 1.00 1.00 H new ATOM 365 N ARG A 24 1.554 -1.473 -1.755 1.00 1.00 N ATOM 366 CA ARG A 24 2.345 -0.488 -0.965 1.00 1.00 C ATOM 367 C ARG A 24 2.811 0.732 -1.768 1.00 1.00 C ATOM 368 O ARG A 24 3.037 1.783 -1.212 1.00 1.00 O ATOM 369 CB ARG A 24 3.491 -1.349 -0.386 1.00 1.00 C ATOM 370 CG ARG A 24 4.786 -0.670 -0.072 1.00 1.00 C ATOM 371 CD ARG A 24 4.868 -0.299 1.395 1.00 1.00 C ATOM 372 NE ARG A 24 6.311 -0.364 1.687 1.00 1.00 N ATOM 373 CZ ARG A 24 6.940 0.581 2.313 1.00 1.00 C ATOM 374 NH1 ARG A 24 7.464 1.564 1.640 1.00 1.00 N ATOM 375 NH2 ARG A 24 6.987 0.456 3.604 1.00 1.00 N ATOM 0 H ARG A 24 1.892 -2.430 -1.656 1.00 1.00 H new ATOM 0 HA ARG A 24 1.755 -0.004 -0.186 1.00 1.00 H new ATOM 0 HB2 ARG A 24 3.128 -1.817 0.529 1.00 1.00 H new ATOM 0 HB3 ARG A 24 3.697 -2.151 -1.094 1.00 1.00 H new ATOM 0 HG2 ARG A 24 5.616 -1.327 -0.331 1.00 1.00 H new ATOM 0 HG3 ARG A 24 4.887 0.227 -0.683 1.00 1.00 H new ATOM 0 HD2 ARG A 24 4.466 0.697 1.580 1.00 1.00 H new ATOM 0 HD3 ARG A 24 4.301 -0.992 2.016 1.00 1.00 H new ATOM 0 HE ARG A 24 6.836 -1.185 1.385 1.00 1.00 H new ATOM 0 HH11 ARG A 24 7.379 1.589 0.624 1.00 1.00 H new ATOM 0 HH12 ARG A 24 7.960 2.310 2.129 1.00 1.00 H new ATOM 0 HH21 ARG A 24 6.546 -0.346 4.055 1.00 1.00 H new ATOM 0 HH22 ARG A 24 7.465 1.159 4.167 1.00 1.00 H new ATOM 389 N LEU A 25 2.950 0.575 -3.051 1.00 1.00 N ATOM 390 CA LEU A 25 3.411 1.686 -3.929 1.00 1.00 C ATOM 391 C LEU A 25 2.502 2.872 -3.896 1.00 1.00 C ATOM 392 O LEU A 25 2.819 3.881 -3.306 1.00 1.00 O ATOM 393 CB LEU A 25 3.508 1.132 -5.333 1.00 1.00 C ATOM 394 CG LEU A 25 4.009 2.181 -6.377 1.00 1.00 C ATOM 395 CD1 LEU A 25 5.421 2.707 -6.007 1.00 1.00 C ATOM 396 CD2 LEU A 25 4.094 1.493 -7.750 1.00 1.00 C ATOM 0 H LEU A 25 2.759 -0.298 -3.542 1.00 1.00 H new ATOM 0 HA LEU A 25 4.376 2.046 -3.571 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.185 0.277 -5.333 1.00 1.00 H new ATOM 0 HB3 LEU A 25 2.529 0.763 -5.639 1.00 1.00 H new ATOM 0 HG LEU A 25 3.314 3.021 -6.392 1.00 1.00 H new ATOM 0 HD11 LEU A 25 5.744 3.435 -6.751 1.00 1.00 H new ATOM 0 HD12 LEU A 25 5.387 3.181 -5.026 1.00 1.00 H new ATOM 0 HD13 LEU A 25 6.125 1.875 -5.984 1.00 1.00 H new ATOM 0 HD21 LEU A 25 4.442 2.209 -8.495 1.00 1.00 H new ATOM 0 HD22 LEU A 25 4.792 0.657 -7.696 1.00 1.00 H new ATOM 0 HD23 LEU A 25 3.108 1.125 -8.034 1.00 1.00 H new ATOM 408 N SER A 26 1.400 2.686 -4.556 1.00 1.00 N ATOM 409 CA SER A 26 0.402 3.783 -4.609 1.00 1.00 C ATOM 410 C SER A 26 -0.992 3.200 -4.493 1.00 1.00 C ATOM 411 O SER A 26 -1.949 3.812 -4.926 1.00 1.00 O ATOM 412 CB SER A 26 0.557 4.565 -5.940 1.00 1.00 C ATOM 413 OG SER A 26 0.374 5.920 -5.531 1.00 1.00 O ATOM 0 H SER A 26 1.148 1.833 -5.056 1.00 1.00 H new ATOM 0 HA SER A 26 0.566 4.472 -3.780 1.00 1.00 H new ATOM 0 HB2 SER A 26 1.537 4.407 -6.391 1.00 1.00 H new ATOM 0 HB3 SER A 26 -0.186 4.261 -6.677 1.00 1.00 H new ATOM 0 HG SER A 26 0.455 6.510 -6.309 1.00 1.00 H new ATOM 419 N PHE A 27 -1.095 2.025 -3.928 1.00 1.00 N ATOM 420 CA PHE A 27 -2.496 1.478 -3.807 1.00 1.00 C ATOM 421 C PHE A 27 -2.958 1.635 -2.360 1.00 1.00 C ATOM 422 O PHE A 27 -4.109 1.951 -2.110 1.00 1.00 O ATOM 423 CB PHE A 27 -2.517 0.021 -4.155 1.00 1.00 C ATOM 424 CG PHE A 27 -1.846 -0.176 -5.521 1.00 1.00 C ATOM 425 CD1 PHE A 27 -0.470 -0.075 -5.658 1.00 1.00 C ATOM 426 CD2 PHE A 27 -2.607 -0.464 -6.635 1.00 1.00 C ATOM 427 CE1 PHE A 27 0.135 -0.261 -6.869 1.00 1.00 C ATOM 428 CE2 PHE A 27 -1.999 -0.651 -7.852 1.00 1.00 C ATOM 429 CZ PHE A 27 -0.631 -0.550 -7.960 1.00 1.00 C ATOM 0 H PHE A 27 -0.335 1.449 -3.566 1.00 1.00 H new ATOM 0 HA PHE A 27 -3.152 2.021 -4.487 1.00 1.00 H new ATOM 0 HB2 PHE A 27 -1.994 -0.556 -3.392 1.00 1.00 H new ATOM 0 HB3 PHE A 27 -3.543 -0.345 -4.184 1.00 1.00 H new ATOM 0 HD1 PHE A 27 0.134 0.155 -4.793 1.00 1.00 H new ATOM 0 HD2 PHE A 27 -3.681 -0.542 -6.550 1.00 1.00 H new ATOM 0 HE1 PHE A 27 1.208 -0.180 -6.961 1.00 1.00 H new ATOM 0 HE2 PHE A 27 -2.594 -0.877 -8.724 1.00 1.00 H new ATOM 0 HZ PHE A 27 -0.158 -0.701 -8.919 1.00 1.00 H new ATOM 439 N CYS A 28 -2.021 1.416 -1.472 1.00 1.00 N ATOM 440 CA CYS A 28 -2.288 1.517 -0.007 1.00 1.00 C ATOM 441 C CYS A 28 -1.469 2.713 0.535 1.00 1.00 C ATOM 442 O CYS A 28 -0.845 2.649 1.577 1.00 1.00 O ATOM 443 CB CYS A 28 -1.818 0.233 0.637 1.00 1.00 C ATOM 444 SG CYS A 28 -1.569 -1.218 -0.422 1.00 1.00 S ATOM 0 H CYS A 28 -1.061 1.166 -1.708 1.00 1.00 H new ATOM 0 HA CYS A 28 -3.346 1.667 0.206 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -0.876 0.441 1.144 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -2.541 -0.037 1.407 1.00 1.00 H new ATOM 449 N ARG A 29 -1.506 3.773 -0.213 1.00 1.00 N ATOM 450 CA ARG A 29 -0.787 5.037 0.131 1.00 1.00 C ATOM 451 C ARG A 29 -0.628 5.306 1.633 1.00 1.00 C ATOM 452 O ARG A 29 0.465 5.354 2.165 1.00 1.00 O ATOM 453 CB ARG A 29 -1.570 6.158 -0.574 1.00 1.00 C ATOM 454 CG ARG A 29 -0.995 6.287 -2.043 1.00 1.00 C ATOM 455 CD ARG A 29 -1.992 5.886 -3.117 1.00 1.00 C ATOM 456 NE ARG A 29 -3.061 6.913 -3.227 1.00 1.00 N ATOM 457 CZ ARG A 29 -3.381 7.383 -4.390 1.00 1.00 C ATOM 458 NH1 ARG A 29 -2.486 8.068 -5.036 1.00 1.00 N ATOM 459 NH2 ARG A 29 -4.583 7.110 -4.793 1.00 1.00 N ATOM 0 H ARG A 29 -2.027 3.822 -1.089 1.00 1.00 H new ATOM 0 HA ARG A 29 0.247 4.969 -0.208 1.00 1.00 H new ATOM 0 HB2 ARG A 29 -2.635 5.926 -0.598 1.00 1.00 H new ATOM 0 HB3 ARG A 29 -1.461 7.099 -0.035 1.00 1.00 H new ATOM 0 HG2 ARG A 29 -0.682 7.317 -2.214 1.00 1.00 H new ATOM 0 HG3 ARG A 29 -0.105 5.665 -2.133 1.00 1.00 H new ATOM 0 HD2 ARG A 29 -1.483 5.775 -4.074 1.00 1.00 H new ATOM 0 HD3 ARG A 29 -2.430 4.918 -2.875 1.00 1.00 H new ATOM 0 HE ARG A 29 -3.540 7.246 -2.390 1.00 1.00 H new ATOM 0 HH11 ARG A 29 -1.565 8.221 -4.624 1.00 1.00 H new ATOM 0 HH12 ARG A 29 -2.704 8.453 -5.955 1.00 1.00 H new ATOM 0 HH21 ARG A 29 -5.206 6.558 -4.203 1.00 1.00 H new ATOM 0 HH22 ARG A 29 -4.906 7.447 -5.700 1.00 1.00 H new ATOM 473 N LYS A 30 -1.756 5.454 2.264 1.00 1.00 N ATOM 474 CA LYS A 30 -1.773 5.731 3.738 1.00 1.00 C ATOM 475 C LYS A 30 -1.740 4.407 4.474 1.00 1.00 C ATOM 476 O LYS A 30 -1.055 4.235 5.465 1.00 1.00 O ATOM 477 CB LYS A 30 -3.056 6.488 4.097 1.00 1.00 C ATOM 478 CG LYS A 30 -3.181 7.724 3.175 1.00 1.00 C ATOM 479 CD LYS A 30 -1.984 8.690 3.437 1.00 1.00 C ATOM 480 CE LYS A 30 -2.472 10.116 3.308 1.00 1.00 C ATOM 481 NZ LYS A 30 -3.588 10.287 4.292 1.00 1.00 N ATOM 0 H LYS A 30 -2.675 5.396 1.826 1.00 1.00 H new ATOM 0 HA LYS A 30 -0.911 6.336 4.020 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -3.923 5.839 3.977 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -3.032 6.798 5.142 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -3.189 7.413 2.130 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -4.124 8.237 3.362 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -1.573 8.520 4.432 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -1.182 8.499 2.724 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -1.665 10.820 3.513 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -2.818 10.315 2.294 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -3.555 11.247 4.691 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -4.499 10.143 3.812 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -3.486 9.590 5.057 1.00 1.00 H new ATOM 495 N THR A 31 -2.525 3.518 3.932 1.00 1.00 N ATOM 496 CA THR A 31 -2.652 2.135 4.473 1.00 1.00 C ATOM 497 C THR A 31 -1.282 1.557 4.833 1.00 1.00 C ATOM 498 O THR A 31 -1.185 0.758 5.750 1.00 1.00 O ATOM 499 CB THR A 31 -3.342 1.286 3.413 1.00 1.00 C ATOM 500 OG1 THR A 31 -4.712 1.631 3.459 1.00 1.00 O ATOM 501 CG2 THR A 31 -3.381 -0.188 3.734 1.00 1.00 C ATOM 0 H THR A 31 -3.102 3.699 3.110 1.00 1.00 H new ATOM 0 HA THR A 31 -3.240 2.143 5.391 1.00 1.00 H new ATOM 0 HB THR A 31 -2.805 1.460 2.481 1.00 1.00 H new ATOM 0 HG1 THR A 31 -5.143 1.373 2.617 1.00 1.00 H new ATOM 0 HG21 THR A 31 -3.888 -0.722 2.931 1.00 1.00 H new ATOM 0 HG22 THR A 31 -2.363 -0.565 3.835 1.00 1.00 H new ATOM 0 HG23 THR A 31 -3.919 -0.343 4.669 1.00 1.00 H new ATOM 509 N CYS A 32 -0.268 1.960 4.102 1.00 1.00 N ATOM 510 CA CYS A 32 1.098 1.443 4.395 1.00 1.00 C ATOM 511 C CYS A 32 1.833 2.633 4.952 1.00 1.00 C ATOM 512 O CYS A 32 2.438 2.559 6.005 1.00 1.00 O ATOM 513 CB CYS A 32 1.764 0.938 3.102 1.00 1.00 C ATOM 514 SG CYS A 32 1.561 -0.831 2.771 1.00 1.00 S ATOM 0 H CYS A 32 -0.330 2.617 3.325 1.00 1.00 H new ATOM 0 HA CYS A 32 1.094 0.602 5.088 1.00 1.00 H new ATOM 0 HB2 CYS A 32 1.357 1.498 2.260 1.00 1.00 H new ATOM 0 HB3 CYS A 32 2.830 1.163 3.149 1.00 1.00 H new ATOM 519 N GLY A 33 1.757 3.694 4.199 1.00 1.00 N ATOM 520 CA GLY A 33 2.429 4.946 4.627 1.00 1.00 C ATOM 521 C GLY A 33 3.600 5.196 3.717 1.00 1.00 C ATOM 522 O GLY A 33 4.728 5.304 4.162 1.00 1.00 O ATOM 0 H GLY A 33 1.260 3.746 3.310 1.00 1.00 H new ATOM 0 HA2 GLY A 33 1.732 5.783 4.585 1.00 1.00 H new ATOM 0 HA3 GLY A 33 2.764 4.861 5.661 1.00 1.00 H new ATOM 526 N THR A 34 3.289 5.257 2.451 1.00 1.00 N ATOM 527 CA THR A 34 4.369 5.508 1.462 1.00 1.00 C ATOM 528 C THR A 34 4.375 6.966 0.979 1.00 1.00 C ATOM 529 O THR A 34 5.446 7.472 0.694 1.00 1.00 O ATOM 530 CB THR A 34 4.171 4.502 0.296 1.00 1.00 C ATOM 531 OG1 THR A 34 2.791 4.155 0.263 1.00 1.00 O ATOM 532 CG2 THR A 34 4.931 3.188 0.626 1.00 1.00 C ATOM 0 H THR A 34 2.351 5.146 2.066 1.00 1.00 H new ATOM 0 HA THR A 34 5.346 5.356 1.921 1.00 1.00 H new ATOM 0 HB THR A 34 4.522 4.941 -0.638 1.00 1.00 H new ATOM 0 HG1 THR A 34 2.674 3.326 -0.247 1.00 1.00 H new ATOM 0 HG21 THR A 34 4.797 2.476 -0.188 1.00 1.00 H new ATOM 0 HG22 THR A 34 5.993 3.403 0.749 1.00 1.00 H new ATOM 0 HG23 THR A 34 4.538 2.762 1.549 1.00 1.00 H new ATOM 540 N CYS A 35 3.225 7.586 0.894 1.00 1.00 N ATOM 541 CA CYS A 35 3.096 8.994 0.449 1.00 1.00 C ATOM 542 C CYS A 35 2.359 9.811 1.545 1.00 1.00 C ATOM 543 O CYS A 35 1.832 9.166 2.442 1.00 1.00 O ATOM 544 CB CYS A 35 2.302 8.978 -0.804 1.00 1.00 C ATOM 545 SG CYS A 35 0.696 8.162 -0.661 1.00 1.00 S ATOM 546 OXT CYS A 35 2.361 11.026 1.410 1.00 1.00 O ATOM 0 H CYS A 35 2.335 7.146 1.127 1.00 1.00 H new ATOM 0 HA CYS A 35 4.070 9.453 0.279 1.00 1.00 H new ATOM 0 HB2 CYS A 35 2.146 10.005 -1.134 1.00 1.00 H new ATOM 0 HB3 CYS A 35 2.882 8.479 -1.580 1.00 1.00 H new TER 551 CYS A 35