USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 325 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 CYS SG : rot 59:sc= -3.31! USER MOD Set 1.2: A 25 CYS SG : rot -158:sc= -6.06! USER MOD Set 1.3: A 31 CYS SG : rot -112:sc= -12.6! USER MOD Set 1.4: A 36 CYS SG : rot 140:sc= -3.24! USER MOD Set 2.1: A 4 CYS SG : rot 174:sc= -11.6! USER MOD Set 2.2: A 17 CYS SG : rot 119:sc= -5.81! USER MOD Set 2.3: A 18 LYS NZ :NH3+ 176:sc= -0.971! (180deg=-1.17!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 148:sc= 0.483 (180deg=-0.45) USER MOD Single : A 20 LYS NZ :NH3+ 157:sc= -0.0938 (180deg=-0.646) USER MOD Single : A 23 LYS NZ :NH3+ 167:sc= -0.0157 (180deg=-0.182) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -168:sc= -0.0224 (180deg=-0.164) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 167:sc= -0.041 (180deg=-0.285) USER MOD ----------------------------------------------------------------- ATOM 22 N PHE A 2 4.781 -4.062 -3.964 1.00 53.22 N ATOM 23 CA PHE A 2 5.380 -2.733 -3.760 1.00 73.02 C ATOM 24 C PHE A 2 6.632 -2.393 -4.581 1.00 32.43 C ATOM 25 O PHE A 2 7.746 -2.293 -4.069 1.00 72.15 O ATOM 26 CB PHE A 2 5.380 -2.190 -2.300 1.00 4.23 C ATOM 27 CG PHE A 2 5.697 -3.177 -1.207 1.00 12.33 C ATOM 28 CD1 PHE A 2 6.992 -3.548 -0.922 1.00 40.51 C ATOM 29 CD2 PHE A 2 4.675 -3.718 -0.450 1.00 53.10 C ATOM 30 CE1 PHE A 2 7.260 -4.447 0.098 1.00 41.12 C ATOM 31 CE2 PHE A 2 4.939 -4.613 0.562 1.00 13.14 C ATOM 32 CZ PHE A 2 6.232 -4.976 0.834 1.00 23.30 C ATOM 0 HA PHE A 2 4.624 -2.117 -4.248 1.00 73.02 H new ATOM 0 HB2 PHE A 2 6.101 -1.375 -2.241 1.00 4.23 H new ATOM 0 HB3 PHE A 2 4.398 -1.762 -2.097 1.00 4.23 H new ATOM 0 HD1 PHE A 2 7.806 -3.135 -1.499 1.00 40.51 H new ATOM 0 HD2 PHE A 2 3.653 -3.434 -0.656 1.00 53.10 H new ATOM 0 HE1 PHE A 2 8.280 -4.731 0.313 1.00 41.12 H new ATOM 0 HE2 PHE A 2 4.128 -5.029 1.141 1.00 13.14 H new ATOM 0 HZ PHE A 2 6.441 -5.678 1.628 1.00 23.30 H new ATOM 42 N GLU A 3 6.389 -2.323 -5.874 1.00 21.12 N ATOM 43 CA GLU A 3 7.268 -1.838 -6.940 1.00 5.21 C ATOM 44 C GLU A 3 8.770 -2.120 -6.853 1.00 51.33 C ATOM 45 O GLU A 3 9.253 -3.174 -7.272 1.00 71.21 O ATOM 46 CB GLU A 3 7.024 -0.352 -7.187 1.00 24.25 C ATOM 47 CG GLU A 3 5.602 0.005 -7.569 1.00 12.13 C ATOM 48 CD GLU A 3 5.415 1.493 -7.655 1.00 1.54 C ATOM 49 OE1 GLU A 3 5.122 2.127 -6.619 1.00 42.54 O ATOM 50 OE2 GLU A 3 5.587 2.069 -8.745 1.00 63.15 O ATOM 0 H GLU A 3 5.491 -2.630 -6.248 1.00 21.12 H new ATOM 0 HA GLU A 3 6.968 -2.459 -7.784 1.00 5.21 H new ATOM 0 HB2 GLU A 3 7.293 0.200 -6.286 1.00 24.25 H new ATOM 0 HB3 GLU A 3 7.693 -0.015 -7.979 1.00 24.25 H new ATOM 0 HG2 GLU A 3 5.356 -0.450 -8.528 1.00 12.13 H new ATOM 0 HG3 GLU A 3 4.911 -0.408 -6.834 1.00 12.13 H new ATOM 57 N CYS A 4 9.426 -1.194 -6.223 1.00 15.31 N ATOM 58 CA CYS A 4 10.879 -0.931 -6.266 1.00 33.10 C ATOM 59 C CYS A 4 11.602 -1.609 -7.473 1.00 34.41 C ATOM 60 O CYS A 4 11.225 -1.397 -8.642 1.00 43.50 O ATOM 61 CB CYS A 4 11.587 -1.093 -4.878 1.00 4.24 C ATOM 62 SG CYS A 4 12.144 -2.723 -4.382 1.00 40.10 S ATOM 0 H CYS A 4 8.944 -0.537 -5.610 1.00 15.31 H new ATOM 0 HA CYS A 4 10.981 0.133 -6.478 1.00 33.10 H new ATOM 0 HB2 CYS A 4 12.453 -0.431 -4.869 1.00 4.24 H new ATOM 0 HB3 CYS A 4 10.901 -0.731 -4.112 1.00 4.24 H new ATOM 0 HG CYS A 4 12.815 -2.633 -3.272 1.00 40.10 H new ATOM 68 N VAL A 5 12.596 -2.413 -7.188 1.00 53.43 N ATOM 69 CA VAL A 5 13.286 -3.242 -8.158 1.00 63.11 C ATOM 70 C VAL A 5 13.546 -4.555 -7.476 1.00 72.11 C ATOM 71 O VAL A 5 13.132 -5.609 -7.911 1.00 24.30 O ATOM 72 CB VAL A 5 14.644 -2.652 -8.630 1.00 33.04 C ATOM 73 CG1 VAL A 5 15.212 -3.506 -9.736 1.00 0.42 C ATOM 74 CG2 VAL A 5 14.517 -1.211 -9.093 1.00 41.05 C ATOM 0 H VAL A 5 12.964 -2.515 -6.242 1.00 53.43 H new ATOM 0 HA VAL A 5 12.664 -3.326 -9.049 1.00 63.11 H new ATOM 0 HB VAL A 5 15.320 -2.655 -7.775 1.00 33.04 H new ATOM 0 HG11 VAL A 5 16.164 -3.090 -10.065 1.00 0.42 H new ATOM 0 HG12 VAL A 5 15.367 -4.521 -9.369 1.00 0.42 H new ATOM 0 HG13 VAL A 5 14.516 -3.526 -10.574 1.00 0.42 H new ATOM 0 HG21 VAL A 5 15.492 -0.844 -9.413 1.00 41.05 H new ATOM 0 HG22 VAL A 5 13.818 -1.157 -9.927 1.00 41.05 H new ATOM 0 HG23 VAL A 5 14.150 -0.596 -8.272 1.00 41.05 H new ATOM 84 N PHE A 6 14.118 -4.414 -6.332 1.00 42.30 N ATOM 85 CA PHE A 6 14.520 -5.479 -5.436 1.00 43.23 C ATOM 86 C PHE A 6 15.609 -6.328 -6.039 1.00 42.12 C ATOM 87 O PHE A 6 15.427 -7.504 -6.319 1.00 11.32 O ATOM 88 CB PHE A 6 13.382 -6.366 -4.922 1.00 23.32 C ATOM 89 CG PHE A 6 13.733 -7.086 -3.625 1.00 13.32 C ATOM 90 CD1 PHE A 6 14.508 -8.240 -3.614 1.00 74.23 C ATOM 91 CD2 PHE A 6 13.288 -6.584 -2.419 1.00 33.34 C ATOM 92 CE1 PHE A 6 14.823 -8.868 -2.430 1.00 25.42 C ATOM 93 CE2 PHE A 6 13.593 -7.205 -1.232 1.00 50.04 C ATOM 94 CZ PHE A 6 14.363 -8.351 -1.239 1.00 60.52 C ATOM 0 H PHE A 6 14.340 -3.492 -5.957 1.00 42.30 H new ATOM 0 HA PHE A 6 14.902 -4.956 -4.559 1.00 43.23 H new ATOM 0 HB2 PHE A 6 12.494 -5.754 -4.764 1.00 23.32 H new ATOM 0 HB3 PHE A 6 13.129 -7.103 -5.684 1.00 23.32 H new ATOM 0 HD1 PHE A 6 14.868 -8.649 -4.546 1.00 74.23 H new ATOM 0 HD2 PHE A 6 12.688 -5.686 -2.408 1.00 33.34 H new ATOM 0 HE1 PHE A 6 15.428 -9.762 -2.435 1.00 25.42 H new ATOM 0 HE2 PHE A 6 13.232 -6.799 -0.298 1.00 50.04 H new ATOM 0 HZ PHE A 6 14.605 -8.843 -0.309 1.00 60.52 H new ATOM 104 N SER A 7 16.696 -5.710 -6.338 1.00 14.21 N ATOM 105 CA SER A 7 17.875 -6.459 -6.718 1.00 63.35 C ATOM 106 C SER A 7 18.706 -6.697 -5.446 1.00 12.51 C ATOM 107 O SER A 7 19.785 -7.259 -5.457 1.00 45.01 O ATOM 108 CB SER A 7 18.650 -5.677 -7.753 1.00 12.42 C ATOM 109 OG SER A 7 17.772 -5.218 -8.764 1.00 33.12 O ATOM 0 H SER A 7 16.809 -4.696 -6.332 1.00 14.21 H new ATOM 0 HA SER A 7 17.614 -7.421 -7.160 1.00 63.35 H new ATOM 0 HB2 SER A 7 19.151 -4.831 -7.283 1.00 12.42 H new ATOM 0 HB3 SER A 7 19.426 -6.305 -8.190 1.00 12.42 H new ATOM 0 HG SER A 7 18.279 -4.710 -9.432 1.00 33.12 H new ATOM 115 N CYS A 8 18.150 -6.214 -4.353 1.00 22.24 N ATOM 116 CA CYS A 8 18.681 -6.298 -2.999 1.00 51.13 C ATOM 117 C CYS A 8 19.974 -5.488 -2.803 1.00 65.40 C ATOM 118 O CYS A 8 20.589 -5.485 -1.731 1.00 42.54 O ATOM 119 CB CYS A 8 18.740 -7.748 -2.472 1.00 11.02 C ATOM 120 SG CYS A 8 18.979 -7.882 -0.677 1.00 32.32 S ATOM 0 H CYS A 8 17.258 -5.720 -4.384 1.00 22.24 H new ATOM 0 HA CYS A 8 17.959 -5.800 -2.352 1.00 51.13 H new ATOM 0 HB2 CYS A 8 17.816 -8.258 -2.743 1.00 11.02 H new ATOM 0 HB3 CYS A 8 19.553 -8.272 -2.975 1.00 11.02 H new ATOM 0 HG CYS A 8 18.006 -7.277 -0.063 1.00 32.32 H new ATOM 126 N ASP A 9 20.354 -4.793 -3.845 1.00 14.51 N ATOM 127 CA ASP A 9 21.420 -3.818 -3.793 1.00 54.23 C ATOM 128 C ASP A 9 20.993 -2.720 -2.898 1.00 13.51 C ATOM 129 O ASP A 9 19.809 -2.432 -2.806 1.00 51.34 O ATOM 130 CB ASP A 9 21.663 -3.186 -5.147 1.00 55.00 C ATOM 131 CG ASP A 9 22.283 -4.111 -6.159 1.00 73.15 C ATOM 132 OD1 ASP A 9 21.556 -4.884 -6.795 1.00 52.50 O ATOM 133 OD2 ASP A 9 23.515 -4.056 -6.345 1.00 42.35 O ATOM 0 H ASP A 9 19.928 -4.888 -4.767 1.00 14.51 H new ATOM 0 HA ASP A 9 22.323 -4.324 -3.453 1.00 54.23 H new ATOM 0 HB2 ASP A 9 20.714 -2.820 -5.540 1.00 55.00 H new ATOM 0 HB3 ASP A 9 22.311 -2.319 -5.019 1.00 55.00 H new ATOM 138 N ILE A 10 21.935 -2.083 -2.304 1.00 50.13 N ATOM 139 CA ILE A 10 21.714 -0.979 -1.391 1.00 11.11 C ATOM 140 C ILE A 10 20.937 0.204 -2.058 1.00 74.22 C ATOM 141 O ILE A 10 20.321 1.014 -1.368 1.00 21.52 O ATOM 142 CB ILE A 10 23.085 -0.500 -0.856 1.00 64.33 C ATOM 143 CG1 ILE A 10 22.929 0.629 0.176 1.00 33.22 C ATOM 144 CG2 ILE A 10 23.974 -0.082 -2.028 1.00 41.21 C ATOM 145 CD1 ILE A 10 24.227 1.078 0.806 1.00 41.13 C ATOM 0 H ILE A 10 22.921 -2.310 -2.432 1.00 50.13 H new ATOM 0 HA ILE A 10 21.088 -1.330 -0.570 1.00 11.11 H new ATOM 0 HB ILE A 10 23.566 -1.327 -0.334 1.00 64.33 H new ATOM 0 HG12 ILE A 10 22.458 1.485 -0.307 1.00 33.22 H new ATOM 0 HG13 ILE A 10 22.253 0.295 0.963 1.00 33.22 H new ATOM 0 HG21 ILE A 10 24.939 0.255 -1.650 1.00 41.21 H new ATOM 0 HG22 ILE A 10 24.122 -0.932 -2.694 1.00 41.21 H new ATOM 0 HG23 ILE A 10 23.495 0.729 -2.576 1.00 41.21 H new ATOM 0 HD11 ILE A 10 24.027 1.876 1.521 1.00 41.13 H new ATOM 0 HD12 ILE A 10 24.691 0.237 1.321 1.00 41.13 H new ATOM 0 HD13 ILE A 10 24.900 1.445 0.031 1.00 41.13 H new ATOM 157 N LYS A 11 20.961 0.287 -3.389 1.00 3.34 N ATOM 158 CA LYS A 11 20.279 1.379 -4.071 1.00 4.35 C ATOM 159 C LYS A 11 19.144 0.874 -4.995 1.00 14.50 C ATOM 160 O LYS A 11 18.156 1.577 -5.228 1.00 23.14 O ATOM 161 CB LYS A 11 21.293 2.238 -4.824 1.00 71.42 C ATOM 162 CG LYS A 11 20.725 3.539 -5.380 1.00 40.21 C ATOM 163 CD LYS A 11 21.805 4.397 -6.026 1.00 73.53 C ATOM 164 CE LYS A 11 22.879 4.811 -5.023 1.00 10.25 C ATOM 165 NZ LYS A 11 23.915 5.656 -5.647 1.00 14.21 N ATOM 0 H LYS A 11 21.436 -0.375 -4.002 1.00 3.34 H new ATOM 0 HA LYS A 11 19.796 2.001 -3.318 1.00 4.35 H new ATOM 0 HB2 LYS A 11 22.120 2.474 -4.154 1.00 71.42 H new ATOM 0 HB3 LYS A 11 21.705 1.654 -5.647 1.00 71.42 H new ATOM 0 HG2 LYS A 11 19.952 3.314 -6.115 1.00 40.21 H new ATOM 0 HG3 LYS A 11 20.247 4.100 -4.577 1.00 40.21 H new ATOM 0 HD2 LYS A 11 22.266 3.844 -6.844 1.00 73.53 H new ATOM 0 HD3 LYS A 11 21.350 5.288 -6.459 1.00 73.53 H new ATOM 0 HE2 LYS A 11 22.416 5.353 -4.198 1.00 10.25 H new ATOM 0 HE3 LYS A 11 23.343 3.920 -4.599 1.00 10.25 H new ATOM 0 HZ1 LYS A 11 24.626 5.917 -4.934 1.00 14.21 H new ATOM 0 HZ2 LYS A 11 24.374 5.130 -6.418 1.00 14.21 H new ATOM 0 HZ3 LYS A 11 23.476 6.518 -6.029 1.00 14.21 H new ATOM 179 N LYS A 12 19.281 -0.346 -5.514 1.00 54.25 N ATOM 180 CA LYS A 12 18.216 -0.956 -6.340 1.00 40.11 C ATOM 181 C LYS A 12 17.071 -1.351 -5.413 1.00 35.44 C ATOM 182 O LYS A 12 15.912 -1.495 -5.816 1.00 43.15 O ATOM 183 CB LYS A 12 18.741 -2.203 -7.051 1.00 63.22 C ATOM 184 CG LYS A 12 19.976 -1.976 -7.934 1.00 41.24 C ATOM 185 CD LYS A 12 19.665 -1.217 -9.219 1.00 40.33 C ATOM 186 CE LYS A 12 18.802 -2.045 -10.153 1.00 50.30 C ATOM 187 NZ LYS A 12 18.551 -1.371 -11.446 1.00 71.35 N ATOM 0 H LYS A 12 20.105 -0.933 -5.385 1.00 54.25 H new ATOM 0 HA LYS A 12 17.880 -0.244 -7.094 1.00 40.11 H new ATOM 0 HB2 LYS A 12 18.983 -2.956 -6.301 1.00 63.22 H new ATOM 0 HB3 LYS A 12 17.942 -2.614 -7.668 1.00 63.22 H new ATOM 0 HG2 LYS A 12 20.724 -1.424 -7.366 1.00 41.24 H new ATOM 0 HG3 LYS A 12 20.416 -2.941 -8.187 1.00 41.24 H new ATOM 0 HD2 LYS A 12 19.154 -0.285 -8.979 1.00 40.33 H new ATOM 0 HD3 LYS A 12 20.595 -0.950 -9.721 1.00 40.33 H new ATOM 0 HE2 LYS A 12 19.288 -3.003 -10.336 1.00 50.30 H new ATOM 0 HE3 LYS A 12 17.849 -2.258 -9.668 1.00 50.30 H new ATOM 0 HZ1 LYS A 12 17.957 -1.979 -12.045 1.00 71.35 H new ATOM 0 HZ2 LYS A 12 18.063 -0.468 -11.278 1.00 71.35 H new ATOM 0 HZ3 LYS A 12 19.456 -1.191 -11.925 1.00 71.35 H new ATOM 201 N GLU A 13 17.452 -1.630 -4.204 1.00 22.51 N ATOM 202 CA GLU A 13 16.636 -1.843 -3.139 1.00 42.12 C ATOM 203 C GLU A 13 17.245 -0.991 -1.991 1.00 10.44 C ATOM 204 O GLU A 13 17.695 0.125 -2.246 1.00 72.12 O ATOM 205 CB GLU A 13 16.686 -3.317 -2.869 1.00 32.22 C ATOM 206 CG GLU A 13 15.347 -3.856 -2.570 1.00 13.32 C ATOM 207 CD GLU A 13 14.838 -3.432 -1.233 1.00 60.44 C ATOM 208 OE1 GLU A 13 14.615 -2.242 -1.048 1.00 44.03 O ATOM 209 OE2 GLU A 13 14.686 -4.278 -0.365 1.00 72.32 O ATOM 0 H GLU A 13 18.439 -1.712 -3.959 1.00 22.51 H new ATOM 0 HA GLU A 13 15.592 -1.560 -3.276 1.00 42.12 H new ATOM 0 HB2 GLU A 13 17.102 -3.833 -3.734 1.00 32.22 H new ATOM 0 HB3 GLU A 13 17.354 -3.512 -2.030 1.00 32.22 H new ATOM 0 HG2 GLU A 13 14.648 -3.529 -3.340 1.00 13.32 H new ATOM 0 HG3 GLU A 13 15.381 -4.945 -2.612 1.00 13.32 H new ATOM 216 N GLY A 14 17.197 -1.457 -0.778 1.00 31.13 N ATOM 217 CA GLY A 14 17.868 -0.777 0.309 1.00 3.52 C ATOM 218 C GLY A 14 16.879 -0.043 1.143 1.00 71.11 C ATOM 219 O GLY A 14 17.019 1.172 1.357 1.00 31.43 O ATOM 0 H GLY A 14 16.701 -2.307 -0.508 1.00 31.13 H new ATOM 0 HA2 GLY A 14 18.407 -1.499 0.922 1.00 3.52 H new ATOM 0 HA3 GLY A 14 18.607 -0.081 -0.088 1.00 3.52 H new ATOM 223 N LYS A 15 15.877 -0.786 1.606 1.00 54.51 N ATOM 224 CA LYS A 15 14.664 -0.273 2.296 1.00 12.34 C ATOM 225 C LYS A 15 13.637 -1.418 2.280 1.00 51.11 C ATOM 226 O LYS A 15 13.951 -2.457 1.736 1.00 43.33 O ATOM 227 CB LYS A 15 14.124 0.974 1.536 1.00 14.14 C ATOM 228 CG LYS A 15 13.796 0.717 0.060 1.00 0.54 C ATOM 229 CD LYS A 15 13.501 1.998 -0.717 1.00 62.13 C ATOM 230 CE LYS A 15 14.688 2.972 -0.715 1.00 50.41 C ATOM 231 NZ LYS A 15 15.954 2.352 -1.189 1.00 35.55 N ATOM 0 H LYS A 15 15.873 -1.802 1.515 1.00 54.51 H new ATOM 0 HA LYS A 15 14.875 0.034 3.320 1.00 12.34 H new ATOM 0 HB2 LYS A 15 13.226 1.332 2.039 1.00 14.14 H new ATOM 0 HB3 LYS A 15 14.864 1.772 1.599 1.00 14.14 H new ATOM 0 HG2 LYS A 15 14.633 0.199 -0.408 1.00 0.54 H new ATOM 0 HG3 LYS A 15 12.934 0.053 -0.005 1.00 0.54 H new ATOM 0 HD2 LYS A 15 13.245 1.745 -1.746 1.00 62.13 H new ATOM 0 HD3 LYS A 15 12.630 2.490 -0.283 1.00 62.13 H new ATOM 0 HE2 LYS A 15 14.450 3.826 -1.348 1.00 50.41 H new ATOM 0 HE3 LYS A 15 14.834 3.355 0.295 1.00 50.41 H new ATOM 0 HZ1 LYS A 15 16.532 3.069 -1.672 1.00 35.55 H new ATOM 0 HZ2 LYS A 15 16.481 1.973 -0.376 1.00 35.55 H new ATOM 0 HZ3 LYS A 15 15.736 1.580 -1.850 1.00 35.55 H new ATOM 245 N PRO A 16 12.422 -1.295 2.908 1.00 14.33 N ATOM 246 CA PRO A 16 11.472 -2.399 2.910 1.00 73.10 C ATOM 247 C PRO A 16 10.790 -2.581 1.574 1.00 31.14 C ATOM 248 O PRO A 16 9.916 -1.794 1.177 1.00 35.55 O ATOM 249 CB PRO A 16 10.464 -2.059 4.010 1.00 11.31 C ATOM 250 CG PRO A 16 10.604 -0.589 4.271 1.00 24.10 C ATOM 251 CD PRO A 16 11.898 -0.116 3.643 1.00 21.50 C ATOM 0 HA PRO A 16 11.977 -3.347 3.094 1.00 73.10 H new ATOM 0 HB2 PRO A 16 9.449 -2.303 3.696 1.00 11.31 H new ATOM 0 HB3 PRO A 16 10.665 -2.635 4.913 1.00 11.31 H new ATOM 0 HG2 PRO A 16 9.757 -0.046 3.851 1.00 24.10 H new ATOM 0 HG3 PRO A 16 10.608 -0.392 5.343 1.00 24.10 H new ATOM 0 HD2 PRO A 16 11.726 0.724 2.970 1.00 21.50 H new ATOM 0 HD3 PRO A 16 12.604 0.222 4.401 1.00 21.50 H new ATOM 259 N CYS A 17 11.202 -3.589 0.881 1.00 4.12 N ATOM 260 CA CYS A 17 10.674 -3.885 -0.393 1.00 13.51 C ATOM 261 C CYS A 17 10.228 -5.337 -0.514 1.00 74.23 C ATOM 262 O CYS A 17 10.042 -6.053 0.506 1.00 2.04 O ATOM 263 CB CYS A 17 11.666 -3.531 -1.452 1.00 61.24 C ATOM 264 SG CYS A 17 11.908 -1.767 -1.742 1.00 24.22 S ATOM 0 H CYS A 17 11.926 -4.235 1.195 1.00 4.12 H new ATOM 0 HA CYS A 17 9.779 -3.278 -0.531 1.00 13.51 H new ATOM 0 HB2 CYS A 17 12.627 -3.971 -1.185 1.00 61.24 H new ATOM 0 HB3 CYS A 17 11.352 -3.994 -2.387 1.00 61.24 H new ATOM 0 HG CYS A 17 13.147 -1.454 -1.504 1.00 24.22 H new ATOM 270 N LYS A 18 10.014 -5.757 -1.756 1.00 73.44 N ATOM 271 CA LYS A 18 9.415 -7.031 -2.053 1.00 70.14 C ATOM 272 C LYS A 18 10.336 -8.003 -2.791 1.00 14.05 C ATOM 273 O LYS A 18 10.619 -7.830 -3.975 1.00 25.05 O ATOM 274 CB LYS A 18 8.089 -6.812 -2.763 1.00 55.25 C ATOM 275 CG LYS A 18 7.944 -5.485 -3.538 1.00 51.11 C ATOM 276 CD LYS A 18 8.617 -5.441 -4.915 1.00 3.20 C ATOM 277 CE LYS A 18 10.107 -5.088 -4.909 1.00 31.14 C ATOM 278 NZ LYS A 18 10.642 -5.241 -6.274 1.00 2.11 N ATOM 0 H LYS A 18 10.257 -5.211 -2.583 1.00 73.44 H new ATOM 0 HA LYS A 18 9.228 -7.534 -1.104 1.00 70.14 H new ATOM 0 HB2 LYS A 18 7.933 -7.635 -3.460 1.00 55.25 H new ATOM 0 HB3 LYS A 18 7.291 -6.866 -2.023 1.00 55.25 H new ATOM 0 HG2 LYS A 18 6.882 -5.275 -3.666 1.00 51.11 H new ATOM 0 HG3 LYS A 18 8.356 -4.682 -2.927 1.00 51.11 H new ATOM 0 HD2 LYS A 18 8.494 -6.413 -5.392 1.00 3.20 H new ATOM 0 HD3 LYS A 18 8.092 -4.714 -5.534 1.00 3.20 H new ATOM 0 HE2 LYS A 18 10.250 -4.065 -4.561 1.00 31.14 H new ATOM 0 HE3 LYS A 18 10.645 -5.738 -4.219 1.00 31.14 H new ATOM 0 HZ1 LYS A 18 11.637 -4.938 -6.293 1.00 2.11 H new ATOM 0 HZ2 LYS A 18 10.578 -6.238 -6.562 1.00 2.11 H new ATOM 0 HZ3 LYS A 18 10.089 -4.654 -6.931 1.00 2.11 H new ATOM 292 N PRO A 19 10.839 -9.014 -2.070 1.00 72.31 N ATOM 293 CA PRO A 19 11.770 -10.020 -2.589 1.00 51.12 C ATOM 294 C PRO A 19 11.244 -10.771 -3.788 1.00 75.55 C ATOM 295 O PRO A 19 10.424 -11.686 -3.661 1.00 44.13 O ATOM 296 CB PRO A 19 11.945 -10.982 -1.426 1.00 62.03 C ATOM 297 CG PRO A 19 11.619 -10.179 -0.237 1.00 14.20 C ATOM 298 CD PRO A 19 10.542 -9.249 -0.660 1.00 52.31 C ATOM 0 HA PRO A 19 12.691 -9.549 -2.934 1.00 51.12 H new ATOM 0 HB2 PRO A 19 11.282 -11.843 -1.519 1.00 62.03 H new ATOM 0 HB3 PRO A 19 12.963 -11.367 -1.379 1.00 62.03 H new ATOM 0 HG2 PRO A 19 11.287 -10.814 0.585 1.00 14.20 H new ATOM 0 HG3 PRO A 19 12.492 -9.631 0.116 1.00 14.20 H new ATOM 0 HD2 PRO A 19 9.554 -9.689 -0.524 1.00 52.31 H new ATOM 0 HD3 PRO A 19 10.560 -8.323 -0.085 1.00 52.31 H new ATOM 306 N LYS A 20 11.673 -10.374 -4.941 1.00 74.55 N ATOM 307 CA LYS A 20 11.265 -11.027 -6.132 1.00 4.20 C ATOM 308 C LYS A 20 12.347 -11.995 -6.520 1.00 44.23 C ATOM 309 O LYS A 20 13.489 -11.587 -6.773 1.00 10.14 O ATOM 310 CB LYS A 20 11.006 -10.019 -7.248 1.00 51.12 C ATOM 311 CG LYS A 20 10.333 -10.637 -8.453 1.00 23.25 C ATOM 312 CD LYS A 20 10.031 -9.613 -9.523 1.00 53.34 C ATOM 313 CE LYS A 20 9.140 -10.211 -10.604 1.00 12.34 C ATOM 314 NZ LYS A 20 7.823 -10.623 -10.053 1.00 52.21 N ATOM 0 H LYS A 20 12.313 -9.592 -5.079 1.00 74.55 H new ATOM 0 HA LYS A 20 10.329 -11.560 -5.965 1.00 4.20 H new ATOM 0 HB2 LYS A 20 10.383 -9.211 -6.864 1.00 51.12 H new ATOM 0 HB3 LYS A 20 11.952 -9.573 -7.555 1.00 51.12 H new ATOM 0 HG2 LYS A 20 10.975 -11.415 -8.867 1.00 23.25 H new ATOM 0 HG3 LYS A 20 9.407 -11.120 -8.142 1.00 23.25 H new ATOM 0 HD2 LYS A 20 9.540 -8.748 -9.077 1.00 53.34 H new ATOM 0 HD3 LYS A 20 10.961 -9.258 -9.967 1.00 53.34 H new ATOM 0 HE2 LYS A 20 8.991 -9.481 -11.400 1.00 12.34 H new ATOM 0 HE3 LYS A 20 9.635 -11.073 -11.050 1.00 12.34 H new ATOM 0 HZ1 LYS A 20 7.120 -10.654 -10.819 1.00 52.21 H new ATOM 0 HZ2 LYS A 20 7.907 -11.566 -9.622 1.00 52.21 H new ATOM 0 HZ3 LYS A 20 7.519 -9.938 -9.332 1.00 52.21 H new ATOM 328 N GLY A 21 12.020 -13.262 -6.486 1.00 5.44 N ATOM 329 CA GLY A 21 12.974 -14.285 -6.833 1.00 32.11 C ATOM 330 C GLY A 21 13.656 -14.878 -5.620 1.00 24.54 C ATOM 331 O GLY A 21 14.468 -15.790 -5.740 1.00 62.51 O ATOM 0 H GLY A 21 11.099 -13.610 -6.221 1.00 5.44 H new ATOM 0 HA2 GLY A 21 12.468 -15.077 -7.384 1.00 32.11 H new ATOM 0 HA3 GLY A 21 13.727 -13.864 -7.499 1.00 32.11 H new ATOM 335 N GLU A 22 13.355 -14.355 -4.462 1.00 71.31 N ATOM 336 CA GLU A 22 13.932 -14.839 -3.232 1.00 13.14 C ATOM 337 C GLU A 22 13.055 -15.917 -2.636 1.00 21.32 C ATOM 338 O GLU A 22 11.833 -15.865 -2.771 1.00 34.30 O ATOM 339 CB GLU A 22 14.074 -13.696 -2.257 1.00 73.41 C ATOM 340 CG GLU A 22 15.487 -13.455 -1.820 1.00 51.50 C ATOM 341 CD GLU A 22 16.029 -14.626 -1.059 1.00 73.53 C ATOM 342 OE1 GLU A 22 15.476 -14.937 0.009 1.00 11.11 O ATOM 343 OE2 GLU A 22 16.966 -15.276 -1.525 1.00 40.15 O ATOM 0 H GLU A 22 12.702 -13.580 -4.342 1.00 71.31 H new ATOM 0 HA GLU A 22 14.915 -15.261 -3.440 1.00 13.14 H new ATOM 0 HB2 GLU A 22 13.684 -12.787 -2.715 1.00 73.41 H new ATOM 0 HB3 GLU A 22 13.460 -13.899 -1.379 1.00 73.41 H new ATOM 0 HG2 GLU A 22 16.112 -13.265 -2.692 1.00 51.50 H new ATOM 0 HG3 GLU A 22 15.530 -12.562 -1.196 1.00 51.50 H new ATOM 350 N LYS A 23 13.663 -16.883 -1.990 1.00 30.13 N ATOM 351 CA LYS A 23 12.926 -17.982 -1.385 1.00 61.55 C ATOM 352 C LYS A 23 12.809 -17.801 0.127 1.00 15.03 C ATOM 353 O LYS A 23 11.928 -18.388 0.772 1.00 2.44 O ATOM 354 CB LYS A 23 13.625 -19.315 -1.678 1.00 13.15 C ATOM 355 CG LYS A 23 13.828 -19.616 -3.151 1.00 52.12 C ATOM 356 CD LYS A 23 14.510 -20.960 -3.342 1.00 43.12 C ATOM 357 CE LYS A 23 14.811 -21.246 -4.806 1.00 24.40 C ATOM 358 NZ LYS A 23 15.774 -20.279 -5.384 1.00 13.42 N ATOM 0 H LYS A 23 14.674 -16.936 -1.866 1.00 30.13 H new ATOM 0 HA LYS A 23 11.926 -17.987 -1.818 1.00 61.55 H new ATOM 0 HB2 LYS A 23 14.597 -19.316 -1.184 1.00 13.15 H new ATOM 0 HB3 LYS A 23 13.041 -20.121 -1.234 1.00 13.15 H new ATOM 0 HG2 LYS A 23 12.865 -19.617 -3.662 1.00 52.12 H new ATOM 0 HG3 LYS A 23 14.430 -18.830 -3.607 1.00 52.12 H new ATOM 0 HD2 LYS A 23 15.438 -20.979 -2.771 1.00 43.12 H new ATOM 0 HD3 LYS A 23 13.873 -21.749 -2.942 1.00 43.12 H new ATOM 0 HE2 LYS A 23 15.212 -22.255 -4.901 1.00 24.40 H new ATOM 0 HE3 LYS A 23 13.883 -21.216 -5.377 1.00 24.40 H new ATOM 0 HZ1 LYS A 23 16.115 -20.634 -6.300 1.00 13.42 H new ATOM 0 HZ2 LYS A 23 15.304 -19.361 -5.522 1.00 13.42 H new ATOM 0 HZ3 LYS A 23 16.579 -20.162 -4.736 1.00 13.42 H new ATOM 372 N LYS A 24 13.671 -16.983 0.696 1.00 2.23 N ATOM 373 CA LYS A 24 13.707 -16.838 2.144 1.00 3.03 C ATOM 374 C LYS A 24 13.081 -15.527 2.562 1.00 51.12 C ATOM 375 O LYS A 24 12.300 -15.459 3.510 1.00 13.13 O ATOM 376 CB LYS A 24 15.154 -16.900 2.648 1.00 41.41 C ATOM 377 CG LYS A 24 15.892 -18.181 2.269 1.00 54.31 C ATOM 378 CD LYS A 24 17.338 -18.181 2.764 1.00 1.12 C ATOM 379 CE LYS A 24 18.150 -17.034 2.169 1.00 21.23 C ATOM 380 NZ LYS A 24 19.563 -17.083 2.593 1.00 41.35 N ATOM 0 H LYS A 24 14.349 -16.414 0.189 1.00 2.23 H new ATOM 0 HA LYS A 24 13.138 -17.658 2.583 1.00 3.03 H new ATOM 0 HB2 LYS A 24 15.703 -16.046 2.250 1.00 41.41 H new ATOM 0 HB3 LYS A 24 15.154 -16.801 3.734 1.00 41.41 H new ATOM 0 HG2 LYS A 24 15.366 -19.039 2.688 1.00 54.31 H new ATOM 0 HG3 LYS A 24 15.881 -18.298 1.185 1.00 54.31 H new ATOM 0 HD2 LYS A 24 17.348 -18.106 3.851 1.00 1.12 H new ATOM 0 HD3 LYS A 24 17.809 -19.130 2.506 1.00 1.12 H new ATOM 0 HE2 LYS A 24 18.096 -17.077 1.081 1.00 21.23 H new ATOM 0 HE3 LYS A 24 17.712 -16.083 2.473 1.00 21.23 H new ATOM 0 HZ1 LYS A 24 20.081 -16.288 2.168 1.00 41.35 H new ATOM 0 HZ2 LYS A 24 19.617 -17.017 3.629 1.00 41.35 H new ATOM 0 HZ3 LYS A 24 19.988 -17.979 2.281 1.00 41.35 H new ATOM 394 N CYS A 25 13.424 -14.501 1.857 1.00 2.42 N ATOM 395 CA CYS A 25 12.957 -13.178 2.163 1.00 42.23 C ATOM 396 C CYS A 25 11.485 -13.017 1.712 1.00 5.13 C ATOM 397 O CYS A 25 11.102 -13.504 0.644 1.00 52.44 O ATOM 398 CB CYS A 25 13.893 -12.187 1.476 1.00 31.41 C ATOM 399 SG CYS A 25 15.638 -12.603 1.740 1.00 75.11 S ATOM 0 H CYS A 25 14.040 -14.551 1.046 1.00 2.42 H new ATOM 0 HA CYS A 25 12.971 -12.989 3.236 1.00 42.23 H new ATOM 0 HB2 CYS A 25 13.682 -12.171 0.407 1.00 31.41 H new ATOM 0 HB3 CYS A 25 13.699 -11.183 1.854 1.00 31.41 H new ATOM 0 HG CYS A 25 16.369 -11.542 1.563 1.00 75.11 H new ATOM 405 N THR A 26 10.672 -12.383 2.542 1.00 33.32 N ATOM 406 CA THR A 26 9.248 -12.188 2.268 1.00 62.53 C ATOM 407 C THR A 26 8.972 -10.659 2.103 1.00 34.24 C ATOM 408 O THR A 26 9.886 -9.873 2.248 1.00 72.31 O ATOM 409 CB THR A 26 8.450 -12.772 3.459 1.00 61.10 C ATOM 410 OG1 THR A 26 9.076 -14.011 3.838 1.00 4.31 O ATOM 411 CG2 THR A 26 7.001 -13.075 3.068 1.00 60.32 C ATOM 0 H THR A 26 10.978 -11.986 3.430 1.00 33.32 H new ATOM 0 HA THR A 26 8.945 -12.693 1.351 1.00 62.53 H new ATOM 0 HB THR A 26 8.446 -12.045 4.271 1.00 61.10 H new ATOM 0 HG1 THR A 26 8.592 -14.404 4.594 1.00 4.31 H new ATOM 0 HG21 THR A 26 6.470 -13.484 3.928 1.00 60.32 H new ATOM 0 HG22 THR A 26 6.512 -12.157 2.743 1.00 60.32 H new ATOM 0 HG23 THR A 26 6.988 -13.801 2.255 1.00 60.32 H new ATOM 419 N GLY A 27 7.752 -10.256 1.779 1.00 44.22 N ATOM 420 CA GLY A 27 7.452 -8.843 1.590 1.00 0.50 C ATOM 421 C GLY A 27 7.565 -8.042 2.874 1.00 10.20 C ATOM 422 O GLY A 27 7.152 -8.504 3.953 1.00 25.13 O ATOM 0 H GLY A 27 6.958 -10.882 1.642 1.00 44.22 H new ATOM 0 HA2 GLY A 27 8.133 -8.428 0.847 1.00 0.50 H new ATOM 0 HA3 GLY A 27 6.443 -8.741 1.191 1.00 0.50 H new ATOM 426 N GLY A 28 8.125 -6.857 2.767 1.00 52.24 N ATOM 427 CA GLY A 28 8.308 -6.013 3.925 1.00 71.22 C ATOM 428 C GLY A 28 9.673 -6.214 4.504 1.00 60.14 C ATOM 429 O GLY A 28 9.913 -6.006 5.703 1.00 75.31 O ATOM 0 H GLY A 28 8.461 -6.457 1.891 1.00 52.24 H new ATOM 0 HA2 GLY A 28 8.174 -4.968 3.646 1.00 71.22 H new ATOM 0 HA3 GLY A 28 7.550 -6.243 4.674 1.00 71.22 H new ATOM 433 N TRP A 29 10.568 -6.635 3.661 1.00 54.12 N ATOM 434 CA TRP A 29 11.911 -6.892 4.048 1.00 73.13 C ATOM 435 C TRP A 29 12.801 -5.861 3.449 1.00 64.15 C ATOM 436 O TRP A 29 12.717 -5.566 2.267 1.00 31.53 O ATOM 437 CB TRP A 29 12.330 -8.313 3.678 1.00 41.02 C ATOM 438 CG TRP A 29 11.767 -9.385 4.609 1.00 1.31 C ATOM 439 CD1 TRP A 29 10.491 -9.478 5.067 1.00 63.15 C ATOM 440 CD2 TRP A 29 12.457 -10.513 5.167 1.00 40.34 C ATOM 441 NE1 TRP A 29 10.343 -10.571 5.867 1.00 11.12 N ATOM 442 CE2 TRP A 29 11.527 -11.225 5.950 1.00 53.13 C ATOM 443 CE3 TRP A 29 13.754 -10.986 5.087 1.00 3.50 C ATOM 444 CZ2 TRP A 29 11.862 -12.379 6.641 1.00 3.14 C ATOM 445 CZ3 TRP A 29 14.088 -12.133 5.771 1.00 72.34 C ATOM 446 CH2 TRP A 29 13.145 -12.817 6.537 1.00 1.51 C ATOM 0 H TRP A 29 10.377 -6.810 2.674 1.00 54.12 H new ATOM 0 HA TRP A 29 11.997 -6.825 5.133 1.00 73.13 H new ATOM 0 HB2 TRP A 29 12.006 -8.524 2.659 1.00 41.02 H new ATOM 0 HB3 TRP A 29 13.418 -8.374 3.685 1.00 41.02 H new ATOM 0 HD1 TRP A 29 9.702 -8.780 4.829 1.00 63.15 H new ATOM 0 HE1 TRP A 29 9.479 -10.852 6.330 1.00 11.12 H new ATOM 0 HE3 TRP A 29 14.493 -10.464 4.497 1.00 3.50 H new ATOM 0 HZ2 TRP A 29 11.134 -12.908 7.237 1.00 3.14 H new ATOM 0 HZ3 TRP A 29 15.099 -12.510 5.713 1.00 72.34 H new ATOM 0 HH2 TRP A 29 13.440 -13.715 7.059 1.00 1.51 H new ATOM 457 N ARG A 30 13.600 -5.281 4.282 1.00 54.03 N ATOM 458 CA ARG A 30 14.477 -4.227 3.891 1.00 31.34 C ATOM 459 C ARG A 30 15.761 -4.773 3.420 1.00 3.01 C ATOM 460 O ARG A 30 16.497 -5.341 4.223 1.00 75.31 O ATOM 461 CB ARG A 30 14.781 -3.316 5.076 1.00 23.23 C ATOM 462 CG ARG A 30 13.588 -2.632 5.681 1.00 1.43 C ATOM 463 CD ARG A 30 13.969 -1.925 6.944 1.00 31.23 C ATOM 464 NE ARG A 30 14.418 -2.887 7.934 1.00 14.42 N ATOM 465 CZ ARG A 30 14.600 -2.630 9.241 1.00 71.32 C ATOM 466 NH1 ARG A 30 14.452 -1.398 9.705 1.00 1.52 N ATOM 467 NH2 ARG A 30 14.913 -3.610 10.077 1.00 54.12 N ATOM 0 H ARG A 30 13.663 -5.530 5.269 1.00 54.03 H new ATOM 0 HA ARG A 30 13.981 -3.670 3.096 1.00 31.34 H new ATOM 0 HB2 ARG A 30 15.273 -3.905 5.850 1.00 23.23 H new ATOM 0 HB3 ARG A 30 15.492 -2.555 4.755 1.00 23.23 H new ATOM 0 HG2 ARG A 30 13.172 -1.918 4.970 1.00 1.43 H new ATOM 0 HG3 ARG A 30 12.809 -3.365 5.889 1.00 1.43 H new ATOM 0 HD2 ARG A 30 14.760 -1.202 6.742 1.00 31.23 H new ATOM 0 HD3 ARG A 30 13.116 -1.365 7.329 1.00 31.23 H new ATOM 0 HE ARG A 30 14.611 -3.835 7.612 1.00 14.42 H new ATOM 0 HH11 ARG A 30 14.199 -0.641 9.070 1.00 1.52 H new ATOM 0 HH12 ARG A 30 14.591 -1.207 10.697 1.00 1.52 H new ATOM 0 HH21 ARG A 30 15.017 -4.563 9.729 1.00 54.12 H new ATOM 0 HH22 ARG A 30 15.050 -3.411 11.068 1.00 54.12 H new ATOM 481 N CYS A 31 16.058 -4.656 2.151 1.00 73.22 N ATOM 482 CA CYS A 31 17.393 -5.008 1.748 1.00 2.12 C ATOM 483 C CYS A 31 18.308 -4.041 2.369 1.00 22.50 C ATOM 484 O CYS A 31 18.039 -2.821 2.369 1.00 3.40 O ATOM 485 CB CYS A 31 17.600 -5.059 0.259 1.00 55.43 C ATOM 486 SG CYS A 31 16.659 -6.341 -0.504 1.00 60.02 S ATOM 0 H CYS A 31 15.430 -4.337 1.413 1.00 73.22 H new ATOM 0 HA CYS A 31 17.589 -6.026 2.084 1.00 2.12 H new ATOM 0 HB2 CYS A 31 17.323 -4.099 -0.177 1.00 55.43 H new ATOM 0 HB3 CYS A 31 18.658 -5.212 0.047 1.00 55.43 H new ATOM 0 HG CYS A 31 17.461 -7.263 -0.948 1.00 60.02 H new ATOM 492 N LYS A 32 19.289 -4.571 3.001 1.00 22.13 N ATOM 493 CA LYS A 32 20.236 -3.817 3.697 1.00 32.13 C ATOM 494 C LYS A 32 21.586 -4.392 3.432 1.00 23.21 C ATOM 495 O LYS A 32 21.984 -5.359 4.096 1.00 34.52 O ATOM 496 CB LYS A 32 19.915 -3.847 5.191 1.00 11.14 C ATOM 497 CG LYS A 32 20.868 -3.046 6.064 1.00 32.35 C ATOM 498 CD LYS A 32 20.444 -3.086 7.519 1.00 63.21 C ATOM 499 CE LYS A 32 19.095 -2.398 7.751 1.00 51.34 C ATOM 500 NZ LYS A 32 19.130 -0.964 7.392 1.00 14.00 N ATOM 0 H LYS A 32 19.451 -5.577 3.043 1.00 22.13 H new ATOM 0 HA LYS A 32 20.217 -2.779 3.366 1.00 32.13 H new ATOM 0 HB2 LYS A 32 18.904 -3.468 5.339 1.00 11.14 H new ATOM 0 HB3 LYS A 32 19.919 -4.883 5.529 1.00 11.14 H new ATOM 0 HG2 LYS A 32 21.878 -3.445 5.966 1.00 32.35 H new ATOM 0 HG3 LYS A 32 20.899 -2.012 5.720 1.00 32.35 H new ATOM 0 HD2 LYS A 32 20.382 -4.123 7.849 1.00 63.21 H new ATOM 0 HD3 LYS A 32 21.206 -2.602 8.130 1.00 63.21 H new ATOM 0 HE2 LYS A 32 18.327 -2.900 7.162 1.00 51.34 H new ATOM 0 HE3 LYS A 32 18.812 -2.502 8.798 1.00 51.34 H new ATOM 0 HZ1 LYS A 32 18.273 -0.495 7.750 1.00 14.00 H new ATOM 0 HZ2 LYS A 32 19.970 -0.520 7.816 1.00 14.00 H new ATOM 0 HZ3 LYS A 32 19.171 -0.866 6.357 1.00 14.00 H new ATOM 514 N ILE A 33 22.206 -3.891 2.356 1.00 70.24 N ATOM 515 CA ILE A 33 23.604 -4.176 1.946 1.00 32.22 C ATOM 516 C ILE A 33 23.884 -5.666 1.632 1.00 74.11 C ATOM 517 O ILE A 33 24.225 -6.030 0.505 1.00 40.31 O ATOM 518 CB ILE A 33 24.617 -3.678 3.025 1.00 11.31 C ATOM 519 CG1 ILE A 33 24.394 -2.186 3.318 1.00 5.14 C ATOM 520 CG2 ILE A 33 26.059 -3.917 2.562 1.00 64.51 C ATOM 521 CD1 ILE A 33 25.257 -1.640 4.436 1.00 44.24 C ATOM 0 H ILE A 33 21.737 -3.250 1.716 1.00 70.24 H new ATOM 0 HA ILE A 33 23.741 -3.626 1.015 1.00 32.22 H new ATOM 0 HB ILE A 33 24.450 -4.244 3.941 1.00 11.31 H new ATOM 0 HG12 ILE A 33 24.590 -1.615 2.410 1.00 5.14 H new ATOM 0 HG13 ILE A 33 23.346 -2.029 3.573 1.00 5.14 H new ATOM 0 HG21 ILE A 33 26.750 -3.563 3.327 1.00 64.51 H new ATOM 0 HG22 ILE A 33 26.216 -4.983 2.396 1.00 64.51 H new ATOM 0 HG23 ILE A 33 26.238 -3.375 1.633 1.00 64.51 H new ATOM 0 HD11 ILE A 33 25.039 -0.582 4.580 1.00 44.24 H new ATOM 0 HD12 ILE A 33 25.045 -2.183 5.357 1.00 44.24 H new ATOM 0 HD13 ILE A 33 26.309 -1.762 4.177 1.00 44.24 H new ATOM 533 N LYS A 34 23.728 -6.486 2.620 1.00 14.30 N ATOM 534 CA LYS A 34 24.065 -7.874 2.581 1.00 53.44 C ATOM 535 C LYS A 34 22.860 -8.695 2.202 1.00 44.43 C ATOM 536 O LYS A 34 22.930 -9.547 1.312 1.00 11.41 O ATOM 537 CB LYS A 34 24.516 -8.290 3.972 1.00 22.22 C ATOM 538 CG LYS A 34 25.718 -7.524 4.490 1.00 2.15 C ATOM 539 CD LYS A 34 25.899 -7.708 5.990 1.00 53.22 C ATOM 540 CE LYS A 34 26.031 -9.169 6.385 1.00 64.13 C ATOM 541 NZ LYS A 34 26.230 -9.325 7.838 1.00 13.41 N ATOM 0 H LYS A 34 23.344 -6.194 3.519 1.00 14.30 H new ATOM 0 HA LYS A 34 24.852 -8.037 1.845 1.00 53.44 H new ATOM 0 HB2 LYS A 34 23.687 -8.155 4.666 1.00 22.22 H new ATOM 0 HB3 LYS A 34 24.754 -9.354 3.962 1.00 22.22 H new ATOM 0 HG2 LYS A 34 26.615 -7.861 3.971 1.00 2.15 H new ATOM 0 HG3 LYS A 34 25.599 -6.464 4.265 1.00 2.15 H new ATOM 0 HD2 LYS A 34 26.787 -7.165 6.315 1.00 53.22 H new ATOM 0 HD3 LYS A 34 25.049 -7.269 6.512 1.00 53.22 H new ATOM 0 HE2 LYS A 34 25.136 -9.711 6.080 1.00 64.13 H new ATOM 0 HE3 LYS A 34 26.871 -9.616 5.853 1.00 64.13 H new ATOM 0 HZ1 LYS A 34 26.316 -10.335 8.070 1.00 13.41 H new ATOM 0 HZ2 LYS A 34 27.098 -8.829 8.125 1.00 13.41 H new ATOM 0 HZ3 LYS A 34 25.417 -8.921 8.345 1.00 13.41 H new ATOM 555 N LEU A 35 21.747 -8.424 2.860 1.00 21.23 N ATOM 556 CA LEU A 35 20.576 -9.243 2.691 1.00 54.32 C ATOM 557 C LEU A 35 19.298 -8.508 3.004 1.00 72.51 C ATOM 558 O LEU A 35 19.314 -7.310 3.283 1.00 11.12 O ATOM 559 CB LEU A 35 20.712 -10.528 3.532 1.00 3.02 C ATOM 560 CG LEU A 35 21.151 -10.391 5.016 1.00 0.34 C ATOM 561 CD1 LEU A 35 20.087 -9.757 5.906 1.00 61.21 C ATOM 562 CD2 LEU A 35 21.591 -11.733 5.571 1.00 3.21 C ATOM 0 H LEU A 35 21.636 -7.647 3.511 1.00 21.23 H new ATOM 0 HA LEU A 35 20.511 -9.513 1.637 1.00 54.32 H new ATOM 0 HB2 LEU A 35 19.750 -11.040 3.515 1.00 3.02 H new ATOM 0 HB3 LEU A 35 21.429 -11.179 3.032 1.00 3.02 H new ATOM 0 HG LEU A 35 21.999 -9.707 5.023 1.00 0.34 H new ATOM 0 HD11 LEU A 35 20.459 -9.692 6.928 1.00 61.21 H new ATOM 0 HD12 LEU A 35 19.855 -8.757 5.540 1.00 61.21 H new ATOM 0 HD13 LEU A 35 19.185 -10.369 5.887 1.00 61.21 H new ATOM 0 HD21 LEU A 35 21.894 -11.615 6.611 1.00 3.21 H new ATOM 0 HD22 LEU A 35 20.763 -12.440 5.512 1.00 3.21 H new ATOM 0 HD23 LEU A 35 22.432 -12.110 4.988 1.00 3.21 H new ATOM 574 N CYS A 36 18.213 -9.241 2.963 1.00 30.10 N ATOM 575 CA CYS A 36 16.900 -8.721 3.231 1.00 50.13 C ATOM 576 C CYS A 36 16.643 -8.849 4.731 1.00 55.33 C ATOM 577 O CYS A 36 16.794 -9.933 5.313 1.00 74.44 O ATOM 578 CB CYS A 36 15.866 -9.546 2.480 1.00 71.32 C ATOM 579 SG CYS A 36 16.354 -10.072 0.823 1.00 23.13 S ATOM 0 H CYS A 36 18.221 -10.236 2.738 1.00 30.10 H new ATOM 0 HA CYS A 36 16.831 -7.681 2.913 1.00 50.13 H new ATOM 0 HB2 CYS A 36 15.633 -10.432 3.071 1.00 71.32 H new ATOM 0 HB3 CYS A 36 14.947 -8.964 2.403 1.00 71.32 H new ATOM 0 HG CYS A 36 15.959 -11.294 0.622 1.00 23.13 H new ATOM 585 N LEU A 37 16.294 -7.778 5.347 1.00 11.50 N ATOM 586 CA LEU A 37 16.063 -7.735 6.736 1.00 53.22 C ATOM 587 C LEU A 37 14.690 -7.116 7.018 1.00 42.34 C ATOM 588 O LEU A 37 14.494 -5.914 6.815 1.00 3.11 O ATOM 589 CB LEU A 37 17.174 -6.911 7.370 1.00 41.24 C ATOM 590 CG LEU A 37 17.049 -6.663 8.854 1.00 73.44 C ATOM 591 CD1 LEU A 37 17.152 -7.963 9.644 1.00 42.44 C ATOM 592 CD2 LEU A 37 18.072 -5.647 9.311 1.00 4.44 C ATOM 0 H LEU A 37 16.158 -6.882 4.879 1.00 11.50 H new ATOM 0 HA LEU A 37 16.065 -8.740 7.159 1.00 53.22 H new ATOM 0 HB2 LEU A 37 18.123 -7.413 7.184 1.00 41.24 H new ATOM 0 HB3 LEU A 37 17.219 -5.947 6.863 1.00 41.24 H new ATOM 0 HG LEU A 37 16.059 -6.250 9.049 1.00 73.44 H new ATOM 0 HD11 LEU A 37 17.058 -7.750 10.709 1.00 42.44 H new ATOM 0 HD12 LEU A 37 16.354 -8.639 9.337 1.00 42.44 H new ATOM 0 HD13 LEU A 37 18.118 -8.430 9.451 1.00 42.44 H new ATOM 0 HD21 LEU A 37 17.966 -5.481 10.383 1.00 4.44 H new ATOM 0 HD22 LEU A 37 19.074 -6.019 9.098 1.00 4.44 H new ATOM 0 HD23 LEU A 37 17.914 -4.708 8.781 1.00 4.44 H new ATOM 604 N LYS A 38 13.741 -7.967 7.411 1.00 41.40 N ATOM 605 CA LYS A 38 12.364 -7.578 7.776 1.00 1.15 C ATOM 606 C LYS A 38 12.295 -6.317 8.627 1.00 4.21 C ATOM 607 O LYS A 38 13.157 -6.073 9.489 1.00 43.11 O ATOM 608 CB LYS A 38 11.599 -8.723 8.503 1.00 70.10 C ATOM 609 CG LYS A 38 12.204 -9.224 9.826 1.00 72.10 C ATOM 610 CD LYS A 38 13.372 -10.189 9.628 1.00 43.01 C ATOM 611 CE LYS A 38 13.975 -10.616 10.964 1.00 63.13 C ATOM 612 NZ LYS A 38 12.955 -11.148 11.902 1.00 70.31 N ATOM 0 H LYS A 38 13.905 -8.971 7.489 1.00 41.40 H new ATOM 0 HA LYS A 38 11.879 -7.369 6.822 1.00 1.15 H new ATOM 0 HB2 LYS A 38 10.583 -8.382 8.701 1.00 70.10 H new ATOM 0 HB3 LYS A 38 11.524 -9.570 7.821 1.00 70.10 H new ATOM 0 HG2 LYS A 38 12.543 -8.368 10.410 1.00 72.10 H new ATOM 0 HG3 LYS A 38 11.427 -9.719 10.409 1.00 72.10 H new ATOM 0 HD2 LYS A 38 13.030 -11.069 9.084 1.00 43.01 H new ATOM 0 HD3 LYS A 38 14.139 -9.714 9.016 1.00 43.01 H new ATOM 0 HE2 LYS A 38 14.736 -11.377 10.789 1.00 63.13 H new ATOM 0 HE3 LYS A 38 14.476 -9.763 11.422 1.00 63.13 H new ATOM 0 HZ1 LYS A 38 13.428 -11.623 12.697 1.00 70.31 H new ATOM 0 HZ2 LYS A 38 12.374 -10.365 12.263 1.00 70.31 H new ATOM 0 HZ3 LYS A 38 12.347 -11.829 11.404 1.00 70.31 H new ATOM 626 N ILE A 39 11.301 -5.517 8.358 1.00 42.01 N ATOM 627 CA ILE A 39 11.065 -4.324 9.109 1.00 40.03 C ATOM 628 C ILE A 39 10.036 -4.669 10.192 1.00 14.02 C ATOM 629 O ILE A 39 8.928 -5.145 9.853 1.00 14.02 O ATOM 630 CB ILE A 39 10.634 -3.104 8.173 1.00 45.41 C ATOM 631 CG1 ILE A 39 10.686 -1.718 8.890 1.00 2.22 C ATOM 632 CG2 ILE A 39 9.286 -3.315 7.482 1.00 61.35 C ATOM 633 CD1 ILE A 39 9.674 -1.488 10.000 1.00 51.03 C ATOM 634 OXT ILE A 39 10.347 -4.510 11.387 1.00 0.00 O ATOM 0 H ILE A 39 10.630 -5.679 7.607 1.00 42.01 H new ATOM 0 HA ILE A 39 11.980 -3.975 9.587 1.00 40.03 H new ATOM 0 HB ILE A 39 11.394 -3.085 7.392 1.00 45.41 H new ATOM 0 HG12 ILE A 39 11.685 -1.587 9.307 1.00 2.22 H new ATOM 0 HG13 ILE A 39 10.550 -0.940 8.138 1.00 2.22 H new ATOM 0 HG21 ILE A 39 9.055 -2.448 6.862 1.00 61.35 H new ATOM 0 HG22 ILE A 39 9.333 -4.206 6.856 1.00 61.35 H new ATOM 0 HG23 ILE A 39 8.507 -3.441 8.234 1.00 61.35 H new ATOM 0 HD11 ILE A 39 9.813 -0.491 10.418 1.00 51.03 H new ATOM 0 HD12 ILE A 39 8.665 -1.576 9.597 1.00 51.03 H new ATOM 0 HD13 ILE A 39 9.817 -2.233 10.783 1.00 51.03 H new