USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 316 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 30 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 33 MET CE :methyl 174:sc= 0 (180deg=-0.0726) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc=0.000899 USER MOD Single : A 6 SER OG : rot 36:sc= 0.444 USER MOD Single : A 8 THR OG1 : rot -61:sc= 0.0506! USER MOD Single : A 11 LYS NZ :NH3+ 165:sc= -1.17 (180deg=-1.94!) USER MOD Single : A 17 THR OG1 : rot 97:sc= 0.0156 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 170:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0308 K(o=-0.031,f=-5.7!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -1.46 K(o=-1.5,f=-2.6!) USER MOD Single : A 36 THR OG1 : rot -49:sc= 1.31 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= -0.0553 (180deg=-0.0553) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 17.711 -19.403 -4.096 1.00 0.00 N ATOM 2 CA GLY A 1 16.270 -19.573 -4.061 1.00 0.00 C ATOM 3 C GLY A 1 15.565 -18.412 -3.387 1.00 0.00 C ATOM 4 O GLY A 1 15.767 -18.160 -2.199 1.00 0.00 O ATOM 0 H1 GLY A 1 18.146 -20.222 -4.566 1.00 0.00 H new ATOM 0 H2 GLY A 1 17.946 -18.537 -4.622 1.00 0.00 H new ATOM 0 H3 GLY A 1 18.075 -19.328 -3.125 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.895 -19.680 -5.079 1.00 0.00 H new ATOM 0 HA3 GLY A 1 16.029 -20.496 -3.534 1.00 0.00 H new ATOM 8 N SER A 2 14.738 -17.702 -4.147 1.00 0.00 N ATOM 9 CA SER A 2 14.005 -16.558 -3.617 1.00 0.00 C ATOM 10 C SER A 2 12.719 -17.007 -2.929 1.00 0.00 C ATOM 11 O SER A 2 12.240 -18.119 -3.151 1.00 0.00 O ATOM 12 CB SER A 2 13.679 -15.571 -4.739 1.00 0.00 C ATOM 13 OG SER A 2 14.808 -14.781 -5.068 1.00 0.00 O ATOM 0 H SER A 2 14.559 -17.899 -5.132 1.00 0.00 H new ATOM 0 HA SER A 2 14.637 -16.063 -2.879 1.00 0.00 H new ATOM 0 HB2 SER A 2 13.344 -16.116 -5.621 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.857 -14.925 -4.432 1.00 0.00 H new ATOM 0 HG SER A 2 14.574 -14.160 -5.789 1.00 0.00 H new ATOM 19 N SER A 3 12.166 -16.134 -2.094 1.00 0.00 N ATOM 20 CA SER A 3 10.938 -16.441 -1.370 1.00 0.00 C ATOM 21 C SER A 3 9.722 -15.879 -2.101 1.00 0.00 C ATOM 22 O SER A 3 9.812 -14.863 -2.788 1.00 0.00 O ATOM 23 CB SER A 3 11.002 -15.872 0.049 1.00 0.00 C ATOM 24 OG SER A 3 12.179 -16.295 0.715 1.00 0.00 O ATOM 0 H SER A 3 12.549 -15.208 -1.902 1.00 0.00 H new ATOM 0 HA SER A 3 10.839 -17.525 -1.315 1.00 0.00 H new ATOM 0 HB2 SER A 3 10.974 -14.783 0.009 1.00 0.00 H new ATOM 0 HB3 SER A 3 10.126 -16.193 0.613 1.00 0.00 H new ATOM 0 HG SER A 3 12.197 -15.917 1.619 1.00 0.00 H new ATOM 30 N GLY A 4 8.585 -16.550 -1.946 1.00 0.00 N ATOM 31 CA GLY A 4 7.366 -16.104 -2.596 1.00 0.00 C ATOM 32 C GLY A 4 6.536 -15.196 -1.712 1.00 0.00 C ATOM 33 O GLY A 4 5.419 -15.544 -1.328 1.00 0.00 O ATOM 0 H GLY A 4 8.486 -17.394 -1.382 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.620 -15.577 -3.516 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.771 -16.972 -2.880 1.00 0.00 H new ATOM 37 N SER A 5 7.082 -14.029 -1.385 1.00 0.00 N ATOM 38 CA SER A 5 6.387 -13.070 -0.535 1.00 0.00 C ATOM 39 C SER A 5 5.375 -12.263 -1.342 1.00 0.00 C ATOM 40 O SER A 5 5.257 -11.049 -1.174 1.00 0.00 O ATOM 41 CB SER A 5 7.389 -12.129 0.135 1.00 0.00 C ATOM 42 OG SER A 5 8.260 -11.548 -0.820 1.00 0.00 O ATOM 0 H SER A 5 8.004 -13.725 -1.696 1.00 0.00 H new ATOM 0 HA SER A 5 5.852 -13.626 0.235 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.854 -11.344 0.669 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.970 -12.679 0.875 1.00 0.00 H new ATOM 0 HG SER A 5 8.890 -10.949 -0.367 1.00 0.00 H new ATOM 48 N SER A 6 4.647 -12.946 -2.220 1.00 0.00 N ATOM 49 CA SER A 6 3.648 -12.292 -3.057 1.00 0.00 C ATOM 50 C SER A 6 2.550 -13.273 -3.459 1.00 0.00 C ATOM 51 O SER A 6 2.797 -14.234 -4.187 1.00 0.00 O ATOM 52 CB SER A 6 4.305 -11.704 -4.307 1.00 0.00 C ATOM 53 OG SER A 6 5.013 -12.699 -5.027 1.00 0.00 O ATOM 0 H SER A 6 4.730 -13.951 -2.370 1.00 0.00 H new ATOM 0 HA SER A 6 3.197 -11.485 -2.479 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.543 -11.260 -4.948 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.987 -10.903 -4.021 1.00 0.00 H new ATOM 0 HG SER A 6 4.526 -13.548 -4.977 1.00 0.00 H new ATOM 59 N GLY A 7 1.336 -13.023 -2.978 1.00 0.00 N ATOM 60 CA GLY A 7 0.218 -13.892 -3.297 1.00 0.00 C ATOM 61 C GLY A 7 -0.936 -13.142 -3.932 1.00 0.00 C ATOM 62 O GLY A 7 -1.062 -13.101 -5.156 1.00 0.00 O ATOM 0 H GLY A 7 1.107 -12.234 -2.373 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.554 -14.677 -3.974 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.128 -14.383 -2.387 1.00 0.00 H new ATOM 66 N THR A 8 -1.784 -12.548 -3.098 1.00 0.00 N ATOM 67 CA THR A 8 -2.935 -11.799 -3.584 1.00 0.00 C ATOM 68 C THR A 8 -3.593 -11.009 -2.458 1.00 0.00 C ATOM 69 O THR A 8 -3.914 -11.561 -1.406 1.00 0.00 O ATOM 70 CB THR A 8 -3.983 -12.730 -4.223 1.00 0.00 C ATOM 71 OG1 THR A 8 -3.343 -13.898 -4.750 1.00 0.00 O ATOM 72 CG2 THR A 8 -4.739 -12.015 -5.332 1.00 0.00 C ATOM 0 H THR A 8 -1.695 -12.572 -2.082 1.00 0.00 H new ATOM 0 HA THR A 8 -2.565 -11.108 -4.341 1.00 0.00 H new ATOM 0 HB THR A 8 -4.695 -13.023 -3.452 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.700 -13.635 -5.441 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.473 -12.693 -5.768 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.249 -11.143 -4.921 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.038 -11.696 -6.103 1.00 0.00 H new ATOM 80 N ALA A 9 -3.792 -9.715 -2.686 1.00 0.00 N ATOM 81 CA ALA A 9 -4.415 -8.851 -1.691 1.00 0.00 C ATOM 82 C ALA A 9 -5.935 -8.929 -1.771 1.00 0.00 C ATOM 83 O ALA A 9 -6.524 -8.680 -2.822 1.00 0.00 O ATOM 84 CB ALA A 9 -3.948 -7.414 -1.874 1.00 0.00 C ATOM 0 H ALA A 9 -3.531 -9.242 -3.551 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.111 -9.198 -0.703 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.421 -6.779 -1.124 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.865 -7.366 -1.759 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.223 -7.066 -2.870 1.00 0.00 H new ATOM 90 N GLU A 10 -6.565 -9.277 -0.653 1.00 0.00 N ATOM 91 CA GLU A 10 -8.018 -9.389 -0.598 1.00 0.00 C ATOM 92 C GLU A 10 -8.680 -8.259 -1.380 1.00 0.00 C ATOM 93 O GLU A 10 -9.816 -8.388 -1.838 1.00 0.00 O ATOM 94 CB GLU A 10 -8.499 -9.369 0.854 1.00 0.00 C ATOM 95 CG GLU A 10 -10.007 -9.483 0.998 1.00 0.00 C ATOM 96 CD GLU A 10 -10.487 -9.152 2.398 1.00 0.00 C ATOM 97 OE1 GLU A 10 -9.817 -9.567 3.367 1.00 0.00 O ATOM 98 OE2 GLU A 10 -11.531 -8.480 2.524 1.00 0.00 O ATOM 0 H GLU A 10 -6.092 -9.486 0.226 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.301 -10.338 -1.054 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.028 -10.190 1.395 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.167 -8.444 1.325 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.488 -8.813 0.285 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.317 -10.496 0.742 1.00 0.00 H new ATOM 105 N LYS A 11 -7.963 -7.151 -1.529 1.00 0.00 N ATOM 106 CA LYS A 11 -8.479 -5.997 -2.256 1.00 0.00 C ATOM 107 C LYS A 11 -7.783 -5.848 -3.606 1.00 0.00 C ATOM 108 O LYS A 11 -6.651 -6.292 -3.800 1.00 0.00 O ATOM 109 CB LYS A 11 -8.290 -4.722 -1.430 1.00 0.00 C ATOM 110 CG LYS A 11 -9.057 -4.728 -0.119 1.00 0.00 C ATOM 111 CD LYS A 11 -10.429 -5.363 -0.278 1.00 0.00 C ATOM 112 CE LYS A 11 -11.281 -4.603 -1.282 1.00 0.00 C ATOM 113 NZ LYS A 11 -12.734 -4.714 -0.973 1.00 0.00 N ATOM 0 H LYS A 11 -7.022 -7.027 -1.156 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.543 -6.156 -2.431 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.229 -4.589 -1.220 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.607 -3.864 -2.023 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.488 -5.273 0.634 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.168 -3.706 0.243 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.317 -6.397 -0.603 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.935 -5.385 0.687 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.989 -3.553 -1.284 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.092 -4.988 -2.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.259 -3.994 -1.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.074 -5.660 -1.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.885 -4.566 0.045 1.00 0.00 H new ATOM 127 N PRO A 12 -8.474 -5.209 -4.561 1.00 0.00 N ATOM 128 CA PRO A 12 -7.940 -4.985 -5.908 1.00 0.00 C ATOM 129 C PRO A 12 -6.799 -3.974 -5.919 1.00 0.00 C ATOM 130 O PRO A 12 -5.874 -4.076 -6.725 1.00 0.00 O ATOM 131 CB PRO A 12 -9.144 -4.440 -6.681 1.00 0.00 C ATOM 132 CG PRO A 12 -10.015 -3.824 -5.640 1.00 0.00 C ATOM 133 CD PRO A 12 -9.828 -4.654 -4.400 1.00 0.00 C ATOM 0 HA PRO A 12 -7.518 -5.895 -6.335 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.837 -3.706 -7.426 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.665 -5.235 -7.214 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.735 -2.786 -5.461 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.058 -3.823 -5.955 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.910 -4.050 -3.496 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.579 -5.441 -4.326 1.00 0.00 H new ATOM 141 N PHE A 13 -6.870 -2.999 -5.020 1.00 0.00 N ATOM 142 CA PHE A 13 -5.842 -1.968 -4.927 1.00 0.00 C ATOM 143 C PHE A 13 -4.635 -2.474 -4.142 1.00 0.00 C ATOM 144 O PHE A 13 -4.778 -3.032 -3.054 1.00 0.00 O ATOM 145 CB PHE A 13 -6.408 -0.712 -4.261 1.00 0.00 C ATOM 146 CG PHE A 13 -7.759 -0.315 -4.782 1.00 0.00 C ATOM 147 CD1 PHE A 13 -8.911 -0.877 -4.256 1.00 0.00 C ATOM 148 CD2 PHE A 13 -7.878 0.621 -5.797 1.00 0.00 C ATOM 149 CE1 PHE A 13 -10.156 -0.514 -4.734 1.00 0.00 C ATOM 150 CE2 PHE A 13 -9.121 0.988 -6.278 1.00 0.00 C ATOM 151 CZ PHE A 13 -10.261 0.420 -5.745 1.00 0.00 C ATOM 0 H PHE A 13 -7.628 -2.900 -4.345 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.518 -1.720 -5.938 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.477 -0.880 -3.186 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.713 0.114 -4.411 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.835 -1.607 -3.464 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.990 1.069 -6.217 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -11.046 -0.961 -4.317 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.200 1.718 -7.070 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.233 0.706 -6.118 1.00 0.00 H new ATOM 161 N ARG A 14 -3.446 -2.274 -4.702 1.00 0.00 N ATOM 162 CA ARG A 14 -2.214 -2.710 -4.056 1.00 0.00 C ATOM 163 C ARG A 14 -1.065 -1.760 -4.379 1.00 0.00 C ATOM 164 O ARG A 14 -0.913 -1.317 -5.518 1.00 0.00 O ATOM 165 CB ARG A 14 -1.856 -4.130 -4.500 1.00 0.00 C ATOM 166 CG ARG A 14 -0.757 -4.769 -3.667 1.00 0.00 C ATOM 167 CD ARG A 14 -0.318 -6.102 -4.253 1.00 0.00 C ATOM 168 NE ARG A 14 0.964 -6.543 -3.710 1.00 0.00 N ATOM 169 CZ ARG A 14 1.348 -7.814 -3.672 1.00 0.00 C ATOM 170 NH1 ARG A 14 0.553 -8.764 -4.144 1.00 0.00 N ATOM 171 NH2 ARG A 14 2.530 -8.137 -3.163 1.00 0.00 N ATOM 0 H ARG A 14 -3.310 -1.813 -5.602 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.376 -2.703 -2.978 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.748 -4.754 -4.449 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.543 -4.107 -5.544 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.098 -4.095 -3.612 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.112 -4.918 -2.647 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.078 -6.856 -4.047 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.242 -6.014 -5.337 1.00 0.00 H new ATOM 0 HE ARG A 14 1.599 -5.836 -3.340 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.356 -8.520 -4.537 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.850 -9.739 -4.114 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.145 -7.409 -2.800 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.823 -9.113 -3.135 1.00 0.00 H new ATOM 185 N CYS A 15 -0.259 -1.450 -3.369 1.00 0.00 N ATOM 186 CA CYS A 15 0.876 -0.552 -3.544 1.00 0.00 C ATOM 187 C CYS A 15 2.119 -1.324 -3.979 1.00 0.00 C ATOM 188 O CYS A 15 2.617 -2.180 -3.248 1.00 0.00 O ATOM 189 CB CYS A 15 1.160 0.204 -2.245 1.00 0.00 C ATOM 190 SG CYS A 15 2.535 1.393 -2.361 1.00 0.00 S ATOM 0 H CYS A 15 -0.371 -1.808 -2.420 1.00 0.00 H new ATOM 0 HA CYS A 15 0.623 0.165 -4.326 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.258 0.736 -1.943 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.383 -0.517 -1.459 1.00 0.00 H new ATOM 195 N ASP A 16 2.614 -1.014 -5.172 1.00 0.00 N ATOM 196 CA ASP A 16 3.799 -1.677 -5.703 1.00 0.00 C ATOM 197 C ASP A 16 5.071 -1.036 -5.157 1.00 0.00 C ATOM 198 O ASP A 16 6.060 -0.883 -5.874 1.00 0.00 O ATOM 199 CB ASP A 16 3.800 -1.618 -7.232 1.00 0.00 C ATOM 200 CG ASP A 16 4.715 -2.657 -7.850 1.00 0.00 C ATOM 201 OD1 ASP A 16 4.612 -3.841 -7.468 1.00 0.00 O ATOM 202 OD2 ASP A 16 5.535 -2.285 -8.716 1.00 0.00 O ATOM 0 H ASP A 16 2.213 -0.308 -5.789 1.00 0.00 H new ATOM 0 HA ASP A 16 3.774 -2.720 -5.387 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.785 -1.767 -7.599 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.113 -0.625 -7.554 1.00 0.00 H new ATOM 207 N THR A 17 5.039 -0.662 -3.881 1.00 0.00 N ATOM 208 CA THR A 17 6.187 -0.036 -3.239 1.00 0.00 C ATOM 209 C THR A 17 6.497 -0.697 -1.901 1.00 0.00 C ATOM 210 O THR A 17 7.629 -1.111 -1.648 1.00 0.00 O ATOM 211 CB THR A 17 5.953 1.469 -3.013 1.00 0.00 C ATOM 212 OG1 THR A 17 5.444 2.071 -4.209 1.00 0.00 O ATOM 213 CG2 THR A 17 7.243 2.162 -2.601 1.00 0.00 C ATOM 0 H THR A 17 4.229 -0.782 -3.272 1.00 0.00 H new ATOM 0 HA THR A 17 7.035 -0.167 -3.911 1.00 0.00 H new ATOM 0 HB THR A 17 5.225 1.584 -2.210 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.467 2.129 -4.156 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.052 3.224 -2.447 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.613 1.722 -1.675 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.990 2.037 -3.385 1.00 0.00 H new ATOM 221 N CYS A 18 5.484 -0.795 -1.046 1.00 0.00 N ATOM 222 CA CYS A 18 5.647 -1.406 0.267 1.00 0.00 C ATOM 223 C CYS A 18 4.811 -2.677 0.383 1.00 0.00 C ATOM 224 O CYS A 18 4.693 -3.259 1.462 1.00 0.00 O ATOM 225 CB CYS A 18 5.250 -0.418 1.366 1.00 0.00 C ATOM 226 SG CYS A 18 3.522 0.150 1.265 1.00 0.00 S ATOM 0 H CYS A 18 4.541 -0.459 -1.240 1.00 0.00 H new ATOM 0 HA CYS A 18 6.697 -1.671 0.389 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.411 -0.887 2.337 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.910 0.448 1.317 1.00 0.00 H new ATOM 231 N ASP A 19 4.231 -3.102 -0.734 1.00 0.00 N ATOM 232 CA ASP A 19 3.407 -4.304 -0.759 1.00 0.00 C ATOM 233 C ASP A 19 2.185 -4.143 0.141 1.00 0.00 C ATOM 234 O ASP A 19 1.946 -4.959 1.032 1.00 0.00 O ATOM 235 CB ASP A 19 4.225 -5.519 -0.318 1.00 0.00 C ATOM 236 CG ASP A 19 5.090 -6.070 -1.434 1.00 0.00 C ATOM 237 OD1 ASP A 19 6.037 -5.371 -1.850 1.00 0.00 O ATOM 238 OD2 ASP A 19 4.820 -7.200 -1.891 1.00 0.00 O ATOM 0 H ASP A 19 4.317 -2.631 -1.635 1.00 0.00 H new ATOM 0 HA ASP A 19 3.065 -4.459 -1.782 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.858 -5.241 0.525 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.550 -6.299 0.034 1.00 0.00 H new ATOM 243 N LYS A 20 1.416 -3.087 -0.097 1.00 0.00 N ATOM 244 CA LYS A 20 0.219 -2.818 0.690 1.00 0.00 C ATOM 245 C LYS A 20 -1.035 -2.927 -0.171 1.00 0.00 C ATOM 246 O LYS A 20 -0.953 -3.153 -1.378 1.00 0.00 O ATOM 247 CB LYS A 20 0.299 -1.425 1.320 1.00 0.00 C ATOM 248 CG LYS A 20 0.936 -1.417 2.698 1.00 0.00 C ATOM 249 CD LYS A 20 0.606 -0.142 3.457 1.00 0.00 C ATOM 250 CE LYS A 20 0.678 -0.354 4.961 1.00 0.00 C ATOM 251 NZ LYS A 20 0.796 0.934 5.698 1.00 0.00 N ATOM 0 H LYS A 20 1.601 -2.402 -0.830 1.00 0.00 H new ATOM 0 HA LYS A 20 0.161 -3.565 1.482 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.869 -0.770 0.661 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.706 -1.009 1.391 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.588 -2.280 3.266 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.017 -1.514 2.601 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.301 0.646 3.166 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.393 0.197 3.184 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.214 -0.884 5.296 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.533 -0.987 5.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.842 0.746 6.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.660 1.428 5.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.032 1.529 5.492 1.00 0.00 H new ATOM 265 N SER A 21 -2.195 -2.763 0.457 1.00 0.00 N ATOM 266 CA SER A 21 -3.467 -2.845 -0.253 1.00 0.00 C ATOM 267 C SER A 21 -4.529 -1.993 0.436 1.00 0.00 C ATOM 268 O SER A 21 -4.545 -1.872 1.661 1.00 0.00 O ATOM 269 CB SER A 21 -3.937 -4.298 -0.334 1.00 0.00 C ATOM 270 OG SER A 21 -3.728 -4.972 0.895 1.00 0.00 O ATOM 0 H SER A 21 -2.281 -2.573 1.455 1.00 0.00 H new ATOM 0 HA SER A 21 -3.317 -2.462 -1.263 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.995 -4.327 -0.593 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.400 -4.813 -1.131 1.00 0.00 H new ATOM 0 HG SER A 21 -4.179 -5.842 0.872 1.00 0.00 H new ATOM 276 N PHE A 22 -5.415 -1.405 -0.361 1.00 0.00 N ATOM 277 CA PHE A 22 -6.481 -0.563 0.171 1.00 0.00 C ATOM 278 C PHE A 22 -7.830 -0.954 -0.425 1.00 0.00 C ATOM 279 O PHE A 22 -7.896 -1.582 -1.482 1.00 0.00 O ATOM 280 CB PHE A 22 -6.189 0.910 -0.120 1.00 0.00 C ATOM 281 CG PHE A 22 -4.901 1.396 0.480 1.00 0.00 C ATOM 282 CD1 PHE A 22 -3.683 0.930 0.011 1.00 0.00 C ATOM 283 CD2 PHE A 22 -4.908 2.319 1.514 1.00 0.00 C ATOM 284 CE1 PHE A 22 -2.497 1.376 0.563 1.00 0.00 C ATOM 285 CE2 PHE A 22 -3.724 2.768 2.069 1.00 0.00 C ATOM 286 CZ PHE A 22 -2.517 2.296 1.592 1.00 0.00 C ATOM 0 H PHE A 22 -5.416 -1.496 -1.377 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.524 -0.711 1.250 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.157 1.059 -1.199 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.010 1.517 0.261 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.660 0.211 -0.794 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.849 2.692 1.890 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.554 1.005 0.189 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.743 3.487 2.875 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.591 2.646 2.023 1.00 0.00 H new ATOM 296 N ARG A 23 -8.904 -0.577 0.260 1.00 0.00 N ATOM 297 CA ARG A 23 -10.252 -0.888 -0.199 1.00 0.00 C ATOM 298 C ARG A 23 -10.790 0.221 -1.099 1.00 0.00 C ATOM 299 O ARG A 23 -11.516 -0.043 -2.057 1.00 0.00 O ATOM 300 CB ARG A 23 -11.188 -1.089 0.995 1.00 0.00 C ATOM 301 CG ARG A 23 -12.316 -2.072 0.726 1.00 0.00 C ATOM 302 CD ARG A 23 -13.225 -1.584 -0.390 1.00 0.00 C ATOM 303 NE ARG A 23 -14.561 -2.169 -0.303 1.00 0.00 N ATOM 304 CZ ARG A 23 -15.461 -2.095 -1.277 1.00 0.00 C ATOM 305 NH1 ARG A 23 -15.170 -1.464 -2.406 1.00 0.00 N ATOM 306 NH2 ARG A 23 -16.655 -2.652 -1.123 1.00 0.00 N ATOM 0 H ARG A 23 -8.867 -0.055 1.136 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.207 -1.812 -0.776 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -10.606 -1.441 1.847 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -11.615 -0.127 1.277 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -11.898 -3.043 0.458 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -12.899 -2.216 1.635 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -13.301 -0.498 -0.346 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.782 -1.834 -1.354 1.00 0.00 H new ATOM 0 HE ARG A 23 -14.817 -2.661 0.553 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -14.253 -1.034 -2.528 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -15.863 -1.409 -3.152 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -16.883 -3.138 -0.256 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -17.345 -2.594 -1.872 1.00 0.00 H new ATOM 320 N GLN A 24 -10.427 1.460 -0.784 1.00 0.00 N ATOM 321 CA GLN A 24 -10.874 2.608 -1.563 1.00 0.00 C ATOM 322 C GLN A 24 -9.760 3.117 -2.471 1.00 0.00 C ATOM 323 O GLN A 24 -8.616 3.268 -2.041 1.00 0.00 O ATOM 324 CB GLN A 24 -11.345 3.729 -0.635 1.00 0.00 C ATOM 325 CG GLN A 24 -12.181 3.239 0.536 1.00 0.00 C ATOM 326 CD GLN A 24 -11.333 2.797 1.713 1.00 0.00 C ATOM 327 OE1 GLN A 24 -10.121 2.622 1.589 1.00 0.00 O ATOM 328 NE2 GLN A 24 -11.968 2.615 2.865 1.00 0.00 N ATOM 0 H GLN A 24 -9.825 1.694 0.005 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.709 2.289 -2.187 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.475 4.262 -0.252 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.929 4.446 -1.212 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.853 4.035 0.856 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.805 2.407 0.209 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.974 2.772 2.923 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.449 2.319 3.692 1.00 0.00 H new ATOM 337 N ARG A 25 -10.100 3.380 -3.728 1.00 0.00 N ATOM 338 CA ARG A 25 -9.127 3.871 -4.697 1.00 0.00 C ATOM 339 C ARG A 25 -8.508 5.185 -4.227 1.00 0.00 C ATOM 340 O ARG A 25 -7.365 5.498 -4.560 1.00 0.00 O ATOM 341 CB ARG A 25 -9.789 4.066 -6.062 1.00 0.00 C ATOM 342 CG ARG A 25 -8.801 4.340 -7.184 1.00 0.00 C ATOM 343 CD ARG A 25 -9.510 4.765 -8.460 1.00 0.00 C ATOM 344 NE ARG A 25 -10.087 6.102 -8.346 1.00 0.00 N ATOM 345 CZ ARG A 25 -10.439 6.842 -9.392 1.00 0.00 C ATOM 346 NH1 ARG A 25 -10.274 6.378 -10.623 1.00 0.00 N ATOM 347 NH2 ARG A 25 -10.958 8.049 -9.207 1.00 0.00 N ATOM 0 H ARG A 25 -11.042 3.261 -4.100 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.335 3.128 -4.788 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.366 3.174 -6.307 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.494 4.895 -5.999 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.106 5.121 -6.875 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.210 3.445 -7.376 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.805 4.744 -9.291 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.298 4.049 -8.693 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.227 6.489 -7.413 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.876 5.450 -10.769 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.545 6.949 -11.424 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.087 8.409 -8.261 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.228 8.617 -10.010 1.00 0.00 H new ATOM 361 N SER A 26 -9.271 5.949 -3.453 1.00 0.00 N ATOM 362 CA SER A 26 -8.800 7.231 -2.941 1.00 0.00 C ATOM 363 C SER A 26 -7.830 7.029 -1.781 1.00 0.00 C ATOM 364 O SER A 26 -7.063 7.927 -1.436 1.00 0.00 O ATOM 365 CB SER A 26 -9.982 8.090 -2.489 1.00 0.00 C ATOM 366 OG SER A 26 -9.587 9.436 -2.288 1.00 0.00 O ATOM 0 H SER A 26 -10.218 5.703 -3.166 1.00 0.00 H new ATOM 0 HA SER A 26 -8.275 7.745 -3.746 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.773 8.048 -3.237 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.396 7.687 -1.565 1.00 0.00 H new ATOM 0 HG SER A 26 -10.361 9.965 -2.001 1.00 0.00 H new ATOM 372 N ALA A 27 -7.871 5.843 -1.183 1.00 0.00 N ATOM 373 CA ALA A 27 -6.995 5.521 -0.063 1.00 0.00 C ATOM 374 C ALA A 27 -5.616 5.089 -0.551 1.00 0.00 C ATOM 375 O ALA A 27 -4.603 5.373 0.089 1.00 0.00 O ATOM 376 CB ALA A 27 -7.618 4.431 0.797 1.00 0.00 C ATOM 0 H ALA A 27 -8.502 5.089 -1.455 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.872 6.420 0.541 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.954 4.200 1.630 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.577 4.776 1.183 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.770 3.535 0.195 1.00 0.00 H new ATOM 382 N LEU A 28 -5.585 4.401 -1.687 1.00 0.00 N ATOM 383 CA LEU A 28 -4.329 3.929 -2.261 1.00 0.00 C ATOM 384 C LEU A 28 -3.694 5.002 -3.138 1.00 0.00 C ATOM 385 O LEU A 28 -2.506 5.299 -3.012 1.00 0.00 O ATOM 386 CB LEU A 28 -4.566 2.658 -3.080 1.00 0.00 C ATOM 387 CG LEU A 28 -3.538 2.364 -4.173 1.00 0.00 C ATOM 388 CD1 LEU A 28 -2.413 1.498 -3.629 1.00 0.00 C ATOM 389 CD2 LEU A 28 -4.205 1.689 -5.363 1.00 0.00 C ATOM 0 H LEU A 28 -6.414 4.158 -2.229 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.645 3.704 -1.442 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.593 1.809 -2.397 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.550 2.726 -3.543 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.111 3.309 -4.508 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.691 1.299 -4.421 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.918 2.018 -2.809 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.822 0.555 -3.266 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.459 1.487 -6.132 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.659 0.751 -5.042 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.975 2.345 -5.769 1.00 0.00 H new ATOM 401 N ASN A 29 -4.494 5.583 -4.027 1.00 0.00 N ATOM 402 CA ASN A 29 -4.010 6.625 -4.925 1.00 0.00 C ATOM 403 C ASN A 29 -3.284 7.719 -4.147 1.00 0.00 C ATOM 404 O ASN A 29 -2.399 8.390 -4.679 1.00 0.00 O ATOM 405 CB ASN A 29 -5.174 7.230 -5.712 1.00 0.00 C ATOM 406 CG ASN A 29 -5.510 6.428 -6.955 1.00 0.00 C ATOM 407 OD1 ASN A 29 -4.775 5.518 -7.337 1.00 0.00 O ATOM 408 ND2 ASN A 29 -6.626 6.764 -7.591 1.00 0.00 N ATOM 0 H ASN A 29 -5.480 5.350 -4.144 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.306 6.171 -5.622 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.053 7.286 -5.070 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.923 8.251 -5.999 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.905 6.260 -8.433 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.205 7.526 -7.238 1.00 0.00 H new ATOM 415 N SER A 30 -3.665 7.892 -2.886 1.00 0.00 N ATOM 416 CA SER A 30 -3.053 8.907 -2.035 1.00 0.00 C ATOM 417 C SER A 30 -1.856 8.334 -1.281 1.00 0.00 C ATOM 418 O SER A 30 -0.839 9.005 -1.106 1.00 0.00 O ATOM 419 CB SER A 30 -4.079 9.458 -1.044 1.00 0.00 C ATOM 420 OG SER A 30 -3.453 10.255 -0.053 1.00 0.00 O ATOM 0 H SER A 30 -4.394 7.343 -2.430 1.00 0.00 H new ATOM 0 HA SER A 30 -2.703 9.719 -2.673 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.822 10.052 -1.577 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.611 8.633 -0.570 1.00 0.00 H new ATOM 0 HG SER A 30 -4.130 10.597 0.568 1.00 0.00 H new ATOM 426 N HIS A 31 -1.987 7.088 -0.836 1.00 0.00 N ATOM 427 CA HIS A 31 -0.917 6.423 -0.101 1.00 0.00 C ATOM 428 C HIS A 31 0.345 6.321 -0.952 1.00 0.00 C ATOM 429 O HIS A 31 1.460 6.443 -0.443 1.00 0.00 O ATOM 430 CB HIS A 31 -1.363 5.028 0.340 1.00 0.00 C ATOM 431 CG HIS A 31 -0.228 4.130 0.723 1.00 0.00 C ATOM 432 ND1 HIS A 31 0.304 4.088 1.994 1.00 0.00 N ATOM 433 CD2 HIS A 31 0.477 3.233 -0.007 1.00 0.00 C ATOM 434 CE1 HIS A 31 1.287 3.207 2.030 1.00 0.00 C ATOM 435 NE2 HIS A 31 1.412 2.674 0.828 1.00 0.00 N ATOM 0 H HIS A 31 -2.823 6.519 -0.971 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.691 7.020 0.782 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.042 5.124 1.187 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.926 4.563 -0.469 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.013 4.650 2.784 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.331 3.001 -1.052 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.886 2.964 2.895 1.00 0.00 H new ATOM 443 N ARG A 32 0.162 6.096 -2.249 1.00 0.00 N ATOM 444 CA ARG A 32 1.286 5.975 -3.169 1.00 0.00 C ATOM 445 C ARG A 32 2.092 7.270 -3.216 1.00 0.00 C ATOM 446 O ARG A 32 3.288 7.258 -3.504 1.00 0.00 O ATOM 447 CB ARG A 32 0.788 5.621 -4.572 1.00 0.00 C ATOM 448 CG ARG A 32 0.089 4.274 -4.648 1.00 0.00 C ATOM 449 CD ARG A 32 -0.090 3.820 -6.088 1.00 0.00 C ATOM 450 NE ARG A 32 1.096 3.137 -6.598 1.00 0.00 N ATOM 451 CZ ARG A 32 2.086 3.758 -7.230 1.00 0.00 C ATOM 452 NH1 ARG A 32 2.033 5.068 -7.428 1.00 0.00 N ATOM 453 NH2 ARG A 32 3.133 3.068 -7.665 1.00 0.00 N ATOM 0 H ARG A 32 -0.754 5.994 -2.686 1.00 0.00 H new ATOM 0 HA ARG A 32 1.934 5.176 -2.808 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.101 6.397 -4.911 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.634 5.621 -5.259 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.668 3.531 -4.100 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.885 4.340 -4.162 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.949 3.152 -6.153 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.309 4.684 -6.716 1.00 0.00 H new ATOM 0 HE ARG A 32 1.168 2.129 -6.462 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.230 5.602 -7.095 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.795 5.542 -7.914 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.178 2.060 -7.514 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.893 3.546 -8.150 1.00 0.00 H new ATOM 467 N MET A 33 1.428 8.385 -2.930 1.00 0.00 N ATOM 468 CA MET A 33 2.083 9.688 -2.939 1.00 0.00 C ATOM 469 C MET A 33 3.198 9.743 -1.899 1.00 0.00 C ATOM 470 O MET A 33 4.292 10.235 -2.175 1.00 0.00 O ATOM 471 CB MET A 33 1.064 10.797 -2.670 1.00 0.00 C ATOM 472 CG MET A 33 -0.003 10.916 -3.746 1.00 0.00 C ATOM 473 SD MET A 33 -0.591 12.607 -3.957 1.00 0.00 S ATOM 474 CE MET A 33 -2.144 12.540 -3.067 1.00 0.00 C ATOM 0 H MET A 33 0.437 8.413 -2.689 1.00 0.00 H new ATOM 0 HA MET A 33 2.522 9.839 -3.925 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.582 10.611 -1.710 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.589 11.748 -2.584 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.399 10.555 -4.692 1.00 0.00 H new ATOM 0 HG3 MET A 33 -0.845 10.272 -3.491 1.00 0.00 H new ATOM 0 HE1 MET A 33 -2.577 13.539 -3.016 1.00 0.00 H new ATOM 0 HE2 MET A 33 -2.832 11.872 -3.585 1.00 0.00 H new ATOM 0 HE3 MET A 33 -1.969 12.168 -2.057 1.00 0.00 H new ATOM 484 N ILE A 34 2.912 9.235 -0.705 1.00 0.00 N ATOM 485 CA ILE A 34 3.892 9.226 0.375 1.00 0.00 C ATOM 486 C ILE A 34 5.214 8.623 -0.088 1.00 0.00 C ATOM 487 O ILE A 34 6.275 8.940 0.451 1.00 0.00 O ATOM 488 CB ILE A 34 3.379 8.436 1.593 1.00 0.00 C ATOM 489 CG1 ILE A 34 3.691 6.947 1.432 1.00 0.00 C ATOM 490 CG2 ILE A 34 1.884 8.654 1.774 1.00 0.00 C ATOM 491 CD1 ILE A 34 2.833 6.053 2.300 1.00 0.00 C ATOM 0 H ILE A 34 2.011 8.825 -0.461 1.00 0.00 H new ATOM 0 HA ILE A 34 4.051 10.264 0.666 1.00 0.00 H new ATOM 0 HB ILE A 34 3.890 8.800 2.485 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.554 6.666 0.388 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.740 6.776 1.673 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.536 8.089 2.639 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.687 9.715 1.930 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.356 8.315 0.883 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.109 5.012 2.134 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.988 6.307 3.349 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.783 6.196 2.043 1.00 0.00 H new ATOM 503 N HIS A 35 5.143 7.753 -1.091 1.00 0.00 N ATOM 504 CA HIS A 35 6.335 7.107 -1.628 1.00 0.00 C ATOM 505 C HIS A 35 7.013 7.996 -2.667 1.00 0.00 C ATOM 506 O HIS A 35 8.205 8.290 -2.566 1.00 0.00 O ATOM 507 CB HIS A 35 5.973 5.759 -2.251 1.00 0.00 C ATOM 508 CG HIS A 35 5.370 4.792 -1.280 1.00 0.00 C ATOM 509 ND1 HIS A 35 5.916 4.532 -0.040 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.260 4.023 -1.370 1.00 0.00 C ATOM 511 CE1 HIS A 35 5.168 3.642 0.589 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.157 3.318 -0.196 1.00 0.00 N ATOM 0 H HIS A 35 4.273 7.480 -1.548 1.00 0.00 H new ATOM 0 HA HIS A 35 7.032 6.943 -0.806 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.272 5.923 -3.070 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.870 5.315 -2.683 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.764 4.959 0.333 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.582 3.973 -2.209 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.352 3.247 1.577 1.00 0.00 H new ATOM 520 N THR A 36 6.246 8.420 -3.666 1.00 0.00 N ATOM 521 CA THR A 36 6.773 9.273 -4.724 1.00 0.00 C ATOM 522 C THR A 36 7.767 10.287 -4.170 1.00 0.00 C ATOM 523 O THR A 36 7.500 10.949 -3.168 1.00 0.00 O ATOM 524 CB THR A 36 5.644 10.025 -5.454 1.00 0.00 C ATOM 525 OG1 THR A 36 5.120 11.059 -4.614 1.00 0.00 O ATOM 526 CG2 THR A 36 4.526 9.071 -5.849 1.00 0.00 C ATOM 0 H THR A 36 5.258 8.187 -3.765 1.00 0.00 H new ATOM 0 HA THR A 36 7.282 8.619 -5.432 1.00 0.00 H new ATOM 0 HB THR A 36 6.059 10.469 -6.359 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.918 10.690 -3.729 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.740 9.624 -6.363 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.921 8.302 -6.512 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.115 8.602 -4.955 1.00 0.00 H new ATOM 534 N GLY A 37 8.916 10.405 -4.829 1.00 0.00 N ATOM 535 CA GLY A 37 9.932 11.341 -4.387 1.00 0.00 C ATOM 536 C GLY A 37 9.695 12.744 -4.910 1.00 0.00 C ATOM 537 O GLY A 37 9.637 12.960 -6.120 1.00 0.00 O ATOM 0 H GLY A 37 9.161 9.869 -5.661 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.953 11.362 -3.297 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.911 10.994 -4.718 1.00 0.00 H new ATOM 541 N GLU A 38 9.557 13.700 -3.997 1.00 0.00 N ATOM 542 CA GLU A 38 9.322 15.088 -4.374 1.00 0.00 C ATOM 543 C GLU A 38 9.564 16.022 -3.191 1.00 0.00 C ATOM 544 O GLU A 38 8.897 15.923 -2.161 1.00 0.00 O ATOM 545 CB GLU A 38 7.893 15.265 -4.893 1.00 0.00 C ATOM 546 CG GLU A 38 6.828 15.019 -3.838 1.00 0.00 C ATOM 547 CD GLU A 38 5.424 15.034 -4.412 1.00 0.00 C ATOM 548 OE1 GLU A 38 5.232 15.626 -5.494 1.00 0.00 O ATOM 549 OE2 GLU A 38 4.518 14.454 -3.778 1.00 0.00 O ATOM 0 H GLU A 38 9.604 13.538 -2.991 1.00 0.00 H new ATOM 0 HA GLU A 38 10.023 15.345 -5.168 1.00 0.00 H new ATOM 0 HB2 GLU A 38 7.780 16.277 -5.283 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.731 14.582 -5.727 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.011 14.057 -3.360 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.908 15.781 -3.062 1.00 0.00 H new ATOM 556 N LYS A 39 10.523 16.928 -3.347 1.00 0.00 N ATOM 557 CA LYS A 39 10.855 17.880 -2.294 1.00 0.00 C ATOM 558 C LYS A 39 9.708 18.860 -2.066 1.00 0.00 C ATOM 559 O LYS A 39 9.026 19.283 -2.999 1.00 0.00 O ATOM 560 CB LYS A 39 12.130 18.646 -2.654 1.00 0.00 C ATOM 561 CG LYS A 39 13.402 17.843 -2.444 1.00 0.00 C ATOM 562 CD LYS A 39 13.823 17.836 -0.984 1.00 0.00 C ATOM 563 CE LYS A 39 14.675 19.049 -0.644 1.00 0.00 C ATOM 564 NZ LYS A 39 15.328 18.912 0.687 1.00 0.00 N ATOM 0 H LYS A 39 11.084 17.023 -4.193 1.00 0.00 H new ATOM 0 HA LYS A 39 11.022 17.322 -1.373 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.075 18.957 -3.697 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.180 19.554 -2.053 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.247 16.819 -2.784 1.00 0.00 H new ATOM 0 HG3 LYS A 39 14.203 18.263 -3.052 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.937 17.823 -0.349 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.383 16.925 -0.770 1.00 0.00 H new ATOM 0 HE2 LYS A 39 15.438 19.183 -1.411 1.00 0.00 H new ATOM 0 HE3 LYS A 39 14.053 19.944 -0.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 15.900 19.759 0.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 14.600 18.809 1.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 15.942 18.072 0.688 1.00 0.00 H new ATOM 578 N PRO A 40 9.490 19.231 -0.796 1.00 0.00 N ATOM 579 CA PRO A 40 8.427 20.167 -0.416 1.00 0.00 C ATOM 580 C PRO A 40 8.712 21.589 -0.886 1.00 0.00 C ATOM 581 O PRO A 40 9.850 21.931 -1.205 1.00 0.00 O ATOM 582 CB PRO A 40 8.425 20.099 1.113 1.00 0.00 C ATOM 583 CG PRO A 40 9.806 19.674 1.476 1.00 0.00 C ATOM 584 CD PRO A 40 10.264 18.767 0.368 1.00 0.00 C ATOM 0 HA PRO A 40 7.471 19.904 -0.869 1.00 0.00 H new ATOM 0 HB2 PRO A 40 8.180 21.066 1.552 1.00 0.00 H new ATOM 0 HB3 PRO A 40 7.684 19.388 1.477 1.00 0.00 H new ATOM 0 HG2 PRO A 40 10.467 20.536 1.573 1.00 0.00 H new ATOM 0 HG3 PRO A 40 9.815 19.155 2.434 1.00 0.00 H new ATOM 0 HD2 PRO A 40 11.337 18.852 0.197 1.00 0.00 H new ATOM 0 HD3 PRO A 40 10.060 17.721 0.595 1.00 0.00 H new ATOM 592 N SER A 41 7.670 22.414 -0.925 1.00 0.00 N ATOM 593 CA SER A 41 7.808 23.799 -1.360 1.00 0.00 C ATOM 594 C SER A 41 9.073 24.427 -0.781 1.00 0.00 C ATOM 595 O SER A 41 9.816 25.112 -1.482 1.00 0.00 O ATOM 596 CB SER A 41 6.583 24.613 -0.938 1.00 0.00 C ATOM 597 OG SER A 41 6.815 26.002 -1.094 1.00 0.00 O ATOM 0 H SER A 41 6.722 22.147 -0.661 1.00 0.00 H new ATOM 0 HA SER A 41 7.884 23.806 -2.447 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.721 24.316 -1.536 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.339 24.396 0.102 1.00 0.00 H new ATOM 0 HG SER A 41 6.017 26.500 -0.819 1.00 0.00 H new ATOM 603 N GLY A 42 9.311 24.185 0.505 1.00 0.00 N ATOM 604 CA GLY A 42 10.485 24.733 1.158 1.00 0.00 C ATOM 605 C GLY A 42 10.779 24.060 2.484 1.00 0.00 C ATOM 606 O GLY A 42 10.283 24.466 3.534 1.00 0.00 O ATOM 0 H GLY A 42 8.711 23.619 1.106 1.00 0.00 H new ATOM 0 HA2 GLY A 42 11.347 24.624 0.500 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.341 25.801 1.320 1.00 0.00 H new ATOM 610 N PRO A 43 11.604 23.002 2.445 1.00 0.00 N ATOM 611 CA PRO A 43 11.980 22.248 3.644 1.00 0.00 C ATOM 612 C PRO A 43 12.890 23.047 4.570 1.00 0.00 C ATOM 613 O PRO A 43 14.104 23.101 4.369 1.00 0.00 O ATOM 614 CB PRO A 43 12.724 21.034 3.080 1.00 0.00 C ATOM 615 CG PRO A 43 13.246 21.489 1.761 1.00 0.00 C ATOM 616 CD PRO A 43 12.232 22.462 1.227 1.00 0.00 C ATOM 0 HA PRO A 43 11.113 21.990 4.252 1.00 0.00 H new ATOM 0 HB2 PRO A 43 13.534 20.724 3.741 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.058 20.178 2.968 1.00 0.00 H new ATOM 0 HG2 PRO A 43 14.222 21.963 1.870 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.375 20.647 1.081 1.00 0.00 H new ATOM 0 HD2 PRO A 43 12.702 23.247 0.635 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.503 21.970 0.583 1.00 0.00 H new ATOM 624 N SER A 44 12.297 23.667 5.585 1.00 0.00 N ATOM 625 CA SER A 44 13.055 24.467 6.540 1.00 0.00 C ATOM 626 C SER A 44 14.076 23.608 7.279 1.00 0.00 C ATOM 627 O SER A 44 14.022 22.379 7.228 1.00 0.00 O ATOM 628 CB SER A 44 12.110 25.133 7.543 1.00 0.00 C ATOM 629 OG SER A 44 11.590 26.345 7.026 1.00 0.00 O ATOM 0 H SER A 44 11.294 23.631 5.767 1.00 0.00 H new ATOM 0 HA SER A 44 13.589 25.239 5.986 1.00 0.00 H new ATOM 0 HB2 SER A 44 11.291 24.455 7.781 1.00 0.00 H new ATOM 0 HB3 SER A 44 12.642 25.330 8.474 1.00 0.00 H new ATOM 0 HG SER A 44 10.988 26.750 7.685 1.00 0.00 H new ATOM 635 N SER A 45 15.005 24.263 7.967 1.00 0.00 N ATOM 636 CA SER A 45 16.041 23.561 8.714 1.00 0.00 C ATOM 637 C SER A 45 15.442 22.807 9.897 1.00 0.00 C ATOM 638 O SER A 45 14.760 23.390 10.738 1.00 0.00 O ATOM 639 CB SER A 45 17.102 24.547 9.208 1.00 0.00 C ATOM 640 OG SER A 45 18.126 24.720 8.244 1.00 0.00 O ATOM 0 H SER A 45 15.061 25.280 8.023 1.00 0.00 H new ATOM 0 HA SER A 45 16.510 22.839 8.045 1.00 0.00 H new ATOM 0 HB2 SER A 45 16.636 25.508 9.425 1.00 0.00 H new ATOM 0 HB3 SER A 45 17.534 24.184 10.141 1.00 0.00 H new ATOM 0 HG SER A 45 18.790 25.356 8.583 1.00 0.00 H new ATOM 646 N GLY A 46 15.701 21.504 9.954 1.00 0.00 N ATOM 647 CA GLY A 46 15.180 20.690 11.036 1.00 0.00 C ATOM 648 C GLY A 46 15.169 19.213 10.697 1.00 0.00 C ATOM 649 O GLY A 46 14.100 18.671 10.417 1.00 0.00 O ATOM 0 H GLY A 46 16.263 20.998 9.269 1.00 0.00 H new ATOM 0 HA2 GLY A 46 15.783 20.850 11.930 1.00 0.00 H new ATOM 0 HA3 GLY A 46 14.166 21.013 11.274 1.00 0.00 H new TER 653 GLY A 46 HETATM 654 ZN ZN A 181 2.949 1.807 -0.053 1.00 0.00 ZN