USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 306 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 THR N :NH3+ -139:sc= 0.0728 (180deg=-0.00226) USER MOD Single : A 1 THR OG1 : rot 53:sc= 0.124 USER MOD Single : A 3 SER OG : rot 40:sc= 0.0181 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0404 USER MOD Single : A 6 LYS NZ :NH3+ 161:sc= -0.0647 (180deg=-0.389) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.115 K(o=-0.12,f=-0.77) USER MOD Single : A 24 CYS SG : rot 180:sc= -0.0685 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -165:sc= 1.69 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -163:sc= 1.22 (180deg=1.06) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -15.190 7.338 14.866 1.00 0.00 N ATOM 2 CA THR A 1 -15.863 7.931 13.693 1.00 0.00 C ATOM 3 C THR A 1 -16.025 6.902 12.583 1.00 0.00 C ATOM 4 O THR A 1 -15.173 6.774 11.703 1.00 0.00 O ATOM 5 CB THR A 1 -15.083 9.152 13.164 1.00 0.00 C ATOM 6 OG1 THR A 1 -13.680 8.855 13.097 1.00 0.00 O ATOM 7 CG2 THR A 1 -15.311 10.365 14.053 1.00 0.00 C ATOM 0 H1 THR A 1 -15.647 7.677 15.737 1.00 0.00 H new ATOM 0 H2 THR A 1 -15.260 6.301 14.819 1.00 0.00 H new ATOM 0 H3 THR A 1 -14.188 7.618 14.870 1.00 0.00 H new ATOM 0 HA THR A 1 -16.851 8.261 14.014 1.00 0.00 H new ATOM 0 HB THR A 1 -15.449 9.380 12.163 1.00 0.00 H new ATOM 0 HG1 THR A 1 -13.544 8.030 12.587 1.00 0.00 H new ATOM 0 HG21 THR A 1 -14.751 11.214 13.661 1.00 0.00 H new ATOM 0 HG22 THR A 1 -16.373 10.608 14.071 1.00 0.00 H new ATOM 0 HG23 THR A 1 -14.972 10.143 15.065 1.00 0.00 H new ATOM 17 N TRP A 2 -17.120 6.160 12.635 1.00 0.00 N ATOM 18 CA TRP A 2 -17.400 5.138 11.644 1.00 0.00 C ATOM 19 C TRP A 2 -18.138 5.739 10.456 1.00 0.00 C ATOM 20 O TRP A 2 -19.167 6.396 10.620 1.00 0.00 O ATOM 21 CB TRP A 2 -18.228 4.007 12.264 1.00 0.00 C ATOM 22 CG TRP A 2 -18.493 2.871 11.322 1.00 0.00 C ATOM 23 CD1 TRP A 2 -19.472 2.807 10.373 1.00 0.00 C ATOM 24 CD2 TRP A 2 -17.774 1.636 11.239 1.00 0.00 C ATOM 25 NE1 TRP A 2 -19.404 1.610 9.703 1.00 0.00 N ATOM 26 CE2 TRP A 2 -18.370 0.873 10.217 1.00 0.00 C ATOM 27 CE3 TRP A 2 -16.683 1.102 11.928 1.00 0.00 C ATOM 28 CZ2 TRP A 2 -17.909 -0.395 9.870 1.00 0.00 C ATOM 29 CZ3 TRP A 2 -16.227 -0.156 11.582 1.00 0.00 C ATOM 30 CH2 TRP A 2 -16.840 -0.892 10.560 1.00 0.00 C ATOM 0 H TRP A 2 -17.833 6.249 13.359 1.00 0.00 H new ATOM 0 HA TRP A 2 -16.453 4.727 11.294 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -17.707 3.626 13.142 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -19.180 4.412 12.609 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -20.195 3.585 10.177 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -20.022 1.318 8.946 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -16.204 1.662 12.717 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -18.380 -0.965 9.083 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -15.384 -0.579 12.108 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -16.460 -1.872 10.313 1.00 0.00 H new ATOM 41 N SER A 3 -17.600 5.524 9.269 1.00 0.00 N ATOM 42 CA SER A 3 -18.260 5.941 8.048 1.00 0.00 C ATOM 43 C SER A 3 -18.282 4.788 7.052 1.00 0.00 C ATOM 44 O SER A 3 -17.249 4.176 6.770 1.00 0.00 O ATOM 45 CB SER A 3 -17.569 7.175 7.453 1.00 0.00 C ATOM 46 OG SER A 3 -16.167 6.989 7.340 1.00 0.00 O ATOM 0 H SER A 3 -16.703 5.060 9.126 1.00 0.00 H new ATOM 0 HA SER A 3 -19.289 6.218 8.278 1.00 0.00 H new ATOM 0 HB2 SER A 3 -17.988 7.388 6.470 1.00 0.00 H new ATOM 0 HB3 SER A 3 -17.771 8.043 8.080 1.00 0.00 H new ATOM 0 HG SER A 3 -15.981 6.073 7.046 1.00 0.00 H new ATOM 52 N GLY A 4 -19.467 4.473 6.548 1.00 0.00 N ATOM 53 CA GLY A 4 -19.611 3.369 5.621 1.00 0.00 C ATOM 54 C GLY A 4 -19.751 3.835 4.189 1.00 0.00 C ATOM 55 O GLY A 4 -20.127 3.062 3.307 1.00 0.00 O ATOM 0 H GLY A 4 -20.334 4.964 6.766 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -18.745 2.713 5.704 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -20.485 2.779 5.896 1.00 0.00 H new ATOM 59 N THR A 5 -19.441 5.100 3.958 1.00 0.00 N ATOM 60 CA THR A 5 -19.528 5.677 2.630 1.00 0.00 C ATOM 61 C THR A 5 -18.394 5.175 1.739 1.00 0.00 C ATOM 62 O THR A 5 -18.633 4.570 0.694 1.00 0.00 O ATOM 63 CB THR A 5 -19.492 7.212 2.708 1.00 0.00 C ATOM 64 OG1 THR A 5 -18.500 7.620 3.661 1.00 0.00 O ATOM 65 CG2 THR A 5 -20.851 7.764 3.114 1.00 0.00 C ATOM 0 H THR A 5 -19.125 5.749 4.679 1.00 0.00 H new ATOM 0 HA THR A 5 -20.476 5.365 2.191 1.00 0.00 H new ATOM 0 HB THR A 5 -19.240 7.605 1.723 1.00 0.00 H new ATOM 0 HG1 THR A 5 -18.476 8.599 3.709 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.802 8.852 3.163 1.00 0.00 H new ATOM 0 HG22 THR A 5 -21.599 7.467 2.379 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.127 7.369 4.092 1.00 0.00 H new ATOM 73 N LYS A 6 -17.162 5.413 2.167 1.00 0.00 N ATOM 74 CA LYS A 6 -15.993 4.990 1.410 1.00 0.00 C ATOM 75 C LYS A 6 -15.305 3.795 2.061 1.00 0.00 C ATOM 76 O LYS A 6 -14.084 3.661 1.988 1.00 0.00 O ATOM 77 CB LYS A 6 -15.010 6.148 1.284 1.00 0.00 C ATOM 78 CG LYS A 6 -15.567 7.313 0.496 1.00 0.00 C ATOM 79 CD LYS A 6 -15.757 6.955 -0.968 1.00 0.00 C ATOM 80 CE LYS A 6 -16.166 8.167 -1.788 1.00 0.00 C ATOM 81 NZ LYS A 6 -15.116 9.218 -1.779 1.00 0.00 N ATOM 0 H LYS A 6 -16.946 5.899 3.038 1.00 0.00 H new ATOM 0 HA LYS A 6 -16.329 4.684 0.419 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -14.731 6.491 2.280 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -14.099 5.793 0.802 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -16.522 7.619 0.924 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -14.892 8.165 0.579 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -14.831 6.541 -1.366 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -16.518 6.179 -1.058 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -16.365 7.861 -2.815 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -17.095 8.577 -1.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -15.268 9.867 -2.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -15.164 9.749 -0.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -14.180 8.774 -1.868 1.00 0.00 H new ATOM 95 N LYS A 7 -16.089 2.921 2.684 1.00 0.00 N ATOM 96 CA LYS A 7 -15.533 1.778 3.405 1.00 0.00 C ATOM 97 C LYS A 7 -14.824 0.808 2.459 1.00 0.00 C ATOM 98 O LYS A 7 -13.848 0.156 2.838 1.00 0.00 O ATOM 99 CB LYS A 7 -16.626 1.053 4.202 1.00 0.00 C ATOM 100 CG LYS A 7 -17.847 0.667 3.381 1.00 0.00 C ATOM 101 CD LYS A 7 -18.877 -0.061 4.230 1.00 0.00 C ATOM 102 CE LYS A 7 -20.149 -0.346 3.448 1.00 0.00 C ATOM 103 NZ LYS A 7 -21.142 -1.095 4.263 1.00 0.00 N ATOM 0 H LYS A 7 -17.107 2.980 2.705 1.00 0.00 H new ATOM 0 HA LYS A 7 -14.790 2.161 4.105 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -16.200 0.152 4.644 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -16.944 1.693 5.026 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -18.295 1.562 2.950 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -17.543 0.031 2.550 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -18.454 -0.998 4.591 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -19.116 0.540 5.107 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -20.588 0.594 3.113 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -19.905 -0.920 2.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -21.996 -1.270 3.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -20.732 -2.003 4.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -21.394 -0.536 5.103 1.00 0.00 H new ATOM 117 N ARG A 8 -15.302 0.728 1.224 1.00 0.00 N ATOM 118 CA ARG A 8 -14.676 -0.126 0.225 1.00 0.00 C ATOM 119 C ARG A 8 -13.369 0.503 -0.253 1.00 0.00 C ATOM 120 O ARG A 8 -12.385 -0.193 -0.507 1.00 0.00 O ATOM 121 CB ARG A 8 -15.626 -0.354 -0.955 1.00 0.00 C ATOM 122 CG ARG A 8 -15.114 -1.366 -1.969 1.00 0.00 C ATOM 123 CD ARG A 8 -14.935 -2.740 -1.343 1.00 0.00 C ATOM 124 NE ARG A 8 -14.516 -3.743 -2.318 1.00 0.00 N ATOM 125 CZ ARG A 8 -14.478 -5.053 -2.070 1.00 0.00 C ATOM 126 NH1 ARG A 8 -14.810 -5.513 -0.869 1.00 0.00 N ATOM 127 NH2 ARG A 8 -14.091 -5.898 -3.016 1.00 0.00 N ATOM 0 H ARG A 8 -16.118 1.242 0.892 1.00 0.00 H new ATOM 0 HA ARG A 8 -14.455 -1.093 0.677 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -16.590 -0.692 -0.574 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -15.798 0.597 -1.460 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -15.813 -1.433 -2.803 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -14.163 -1.024 -2.377 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -14.194 -2.680 -0.546 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -15.873 -3.053 -0.884 1.00 0.00 H new ATOM 0 HE ARG A 8 -14.235 -3.422 -3.245 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -15.094 -4.864 -0.135 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -14.781 -6.515 -0.681 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -13.822 -5.546 -3.935 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -14.062 -6.899 -2.825 1.00 0.00 H new ATOM 141 N ALA A 9 -13.365 1.828 -0.343 1.00 0.00 N ATOM 142 CA ALA A 9 -12.182 2.569 -0.757 1.00 0.00 C ATOM 143 C ALA A 9 -11.077 2.450 0.285 1.00 0.00 C ATOM 144 O ALA A 9 -9.891 2.446 -0.052 1.00 0.00 O ATOM 145 CB ALA A 9 -12.528 4.030 -0.995 1.00 0.00 C ATOM 0 H ALA A 9 -14.174 2.413 -0.133 1.00 0.00 H new ATOM 0 HA ALA A 9 -11.820 2.139 -1.691 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.633 4.570 -1.304 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.284 4.102 -1.777 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.916 4.467 -0.075 1.00 0.00 H new ATOM 151 N GLN A 10 -11.472 2.341 1.549 1.00 0.00 N ATOM 152 CA GLN A 10 -10.518 2.177 2.640 1.00 0.00 C ATOM 153 C GLN A 10 -9.748 0.870 2.486 1.00 0.00 C ATOM 154 O GLN A 10 -8.578 0.778 2.857 1.00 0.00 O ATOM 155 CB GLN A 10 -11.232 2.202 3.994 1.00 0.00 C ATOM 156 CG GLN A 10 -12.001 3.487 4.256 1.00 0.00 C ATOM 157 CD GLN A 10 -11.124 4.724 4.196 1.00 0.00 C ATOM 158 OE1 GLN A 10 -9.933 4.674 4.514 1.00 0.00 O ATOM 159 NE2 GLN A 10 -11.704 5.838 3.779 1.00 0.00 N ATOM 0 H GLN A 10 -12.448 2.363 1.844 1.00 0.00 H new ATOM 0 HA GLN A 10 -9.815 3.009 2.600 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -11.921 1.359 4.047 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -10.496 2.062 4.786 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -12.802 3.580 3.523 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -12.472 3.429 5.237 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -12.692 5.835 3.526 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -11.163 6.700 3.711 1.00 0.00 H new ATOM 168 N ARG A 11 -10.417 -0.134 1.926 1.00 0.00 N ATOM 169 CA ARG A 11 -9.797 -1.424 1.662 1.00 0.00 C ATOM 170 C ARG A 11 -8.771 -1.296 0.541 1.00 0.00 C ATOM 171 O ARG A 11 -7.673 -1.848 0.618 1.00 0.00 O ATOM 172 CB ARG A 11 -10.875 -2.456 1.298 1.00 0.00 C ATOM 173 CG ARG A 11 -10.465 -3.406 0.184 1.00 0.00 C ATOM 174 CD ARG A 11 -11.540 -4.435 -0.107 1.00 0.00 C ATOM 175 NE ARG A 11 -11.215 -5.239 -1.283 1.00 0.00 N ATOM 176 CZ ARG A 11 -11.254 -6.569 -1.316 1.00 0.00 C ATOM 177 NH1 ARG A 11 -11.576 -7.259 -0.229 1.00 0.00 N ATOM 178 NH2 ARG A 11 -10.968 -7.210 -2.441 1.00 0.00 N ATOM 0 H ARG A 11 -11.396 -0.075 1.645 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.280 -1.763 2.560 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -11.122 -3.038 2.186 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.782 -1.930 0.999 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.255 -2.835 -0.721 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.542 -3.914 0.462 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.662 -5.088 0.757 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -12.494 -3.931 -0.263 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.940 -4.749 -2.134 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -11.796 -6.770 0.639 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.604 -8.278 -0.262 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.719 -6.684 -3.279 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.997 -8.229 -2.469 1.00 0.00 H new ATOM 192 N ILE A 12 -9.136 -0.551 -0.494 1.00 0.00 N ATOM 193 CA ILE A 12 -8.254 -0.326 -1.630 1.00 0.00 C ATOM 194 C ILE A 12 -7.034 0.478 -1.192 1.00 0.00 C ATOM 195 O ILE A 12 -5.925 0.281 -1.694 1.00 0.00 O ATOM 196 CB ILE A 12 -8.991 0.412 -2.766 1.00 0.00 C ATOM 197 CG1 ILE A 12 -10.247 -0.367 -3.164 1.00 0.00 C ATOM 198 CG2 ILE A 12 -8.076 0.605 -3.969 1.00 0.00 C ATOM 199 CD1 ILE A 12 -11.123 0.361 -4.159 1.00 0.00 C ATOM 0 H ILE A 12 -10.043 -0.090 -0.569 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.930 -1.296 -2.007 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.286 1.398 -2.408 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.950 -1.326 -3.588 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.830 -0.581 -2.268 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.617 1.128 -4.758 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.207 1.193 -3.674 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.748 -0.367 -4.337 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -11.993 -0.252 -4.394 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -11.451 1.308 -3.731 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -10.557 0.552 -5.071 1.00 0.00 H new ATOM 211 N LEU A 13 -7.255 1.372 -0.234 1.00 0.00 N ATOM 212 CA LEU A 13 -6.191 2.179 0.334 1.00 0.00 C ATOM 213 C LEU A 13 -5.139 1.280 0.975 1.00 0.00 C ATOM 214 O LEU A 13 -3.942 1.515 0.826 1.00 0.00 O ATOM 215 CB LEU A 13 -6.778 3.165 1.360 1.00 0.00 C ATOM 216 CG LEU A 13 -5.846 4.288 1.846 1.00 0.00 C ATOM 217 CD1 LEU A 13 -6.668 5.426 2.431 1.00 0.00 C ATOM 218 CD2 LEU A 13 -4.859 3.779 2.888 1.00 0.00 C ATOM 0 H LEU A 13 -8.175 1.554 0.167 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.708 2.753 -0.457 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.665 3.623 0.923 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.108 2.596 2.229 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.278 4.648 0.988 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -6.002 6.218 2.773 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -7.338 5.821 1.667 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.254 5.056 3.272 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.215 4.598 3.210 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.405 3.388 3.746 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.249 2.987 2.455 1.00 0.00 H new ATOM 230 N ILE A 14 -5.594 0.241 1.674 1.00 0.00 N ATOM 231 CA ILE A 14 -4.687 -0.727 2.286 1.00 0.00 C ATOM 232 C ILE A 14 -3.776 -1.334 1.227 1.00 0.00 C ATOM 233 O ILE A 14 -2.565 -1.437 1.415 1.00 0.00 O ATOM 234 CB ILE A 14 -5.456 -1.862 2.997 1.00 0.00 C ATOM 235 CG1 ILE A 14 -6.410 -1.286 4.045 1.00 0.00 C ATOM 236 CG2 ILE A 14 -4.482 -2.840 3.645 1.00 0.00 C ATOM 237 CD1 ILE A 14 -7.282 -2.330 4.709 1.00 0.00 C ATOM 0 H ILE A 14 -6.583 0.049 1.830 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.095 -0.192 3.029 1.00 0.00 H new ATOM 0 HB ILE A 14 -6.043 -2.400 2.253 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -5.828 -0.771 4.809 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.048 -0.539 3.572 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -5.040 -3.634 4.142 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -3.838 -3.273 2.880 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -3.871 -2.313 4.378 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -7.932 -1.849 5.440 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -7.890 -2.829 3.955 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.652 -3.064 5.211 1.00 0.00 H new ATOM 249 N PHE A 15 -4.372 -1.705 0.101 1.00 0.00 N ATOM 250 CA PHE A 15 -3.633 -2.324 -0.992 1.00 0.00 C ATOM 251 C PHE A 15 -2.611 -1.354 -1.572 1.00 0.00 C ATOM 252 O PHE A 15 -1.453 -1.711 -1.784 1.00 0.00 O ATOM 253 CB PHE A 15 -4.586 -2.777 -2.102 1.00 0.00 C ATOM 254 CG PHE A 15 -5.671 -3.715 -1.650 1.00 0.00 C ATOM 255 CD1 PHE A 15 -5.502 -4.522 -0.537 1.00 0.00 C ATOM 256 CD2 PHE A 15 -6.867 -3.781 -2.344 1.00 0.00 C ATOM 257 CE1 PHE A 15 -6.505 -5.375 -0.125 1.00 0.00 C ATOM 258 CE2 PHE A 15 -7.874 -4.633 -1.938 1.00 0.00 C ATOM 259 CZ PHE A 15 -7.693 -5.431 -0.826 1.00 0.00 C ATOM 0 H PHE A 15 -5.369 -1.587 -0.080 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.113 -3.193 -0.589 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.048 -1.896 -2.549 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -4.005 -3.264 -2.885 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.574 -4.483 0.015 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -7.014 -3.158 -3.214 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.361 -5.998 0.745 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.802 -4.675 -2.489 1.00 0.00 H new ATOM 0 HZ PHE A 15 -8.479 -6.098 -0.505 1.00 0.00 H new ATOM 269 N LEU A 16 -3.044 -0.121 -1.816 1.00 0.00 N ATOM 270 CA LEU A 16 -2.177 0.884 -2.409 1.00 0.00 C ATOM 271 C LEU A 16 -1.059 1.247 -1.436 1.00 0.00 C ATOM 272 O LEU A 16 0.082 1.468 -1.839 1.00 0.00 O ATOM 273 CB LEU A 16 -3.008 2.110 -2.852 1.00 0.00 C ATOM 274 CG LEU A 16 -3.234 3.220 -1.822 1.00 0.00 C ATOM 275 CD1 LEU A 16 -2.021 4.128 -1.750 1.00 0.00 C ATOM 276 CD2 LEU A 16 -4.474 4.024 -2.181 1.00 0.00 C ATOM 0 H LEU A 16 -3.989 0.203 -1.612 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.703 0.483 -3.305 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.519 2.551 -3.721 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.984 1.754 -3.182 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.384 2.763 -0.844 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.197 4.912 -1.014 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.147 3.545 -1.458 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.846 4.580 -2.726 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.624 4.810 -1.441 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.344 4.472 -3.166 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.343 3.366 -2.193 1.00 0.00 H new ATOM 288 N LEU A 17 -1.390 1.279 -0.152 1.00 0.00 N ATOM 289 CA LEU A 17 -0.417 1.566 0.887 1.00 0.00 C ATOM 290 C LEU A 17 0.652 0.481 0.927 1.00 0.00 C ATOM 291 O LEU A 17 1.848 0.770 0.873 1.00 0.00 O ATOM 292 CB LEU A 17 -1.120 1.666 2.240 1.00 0.00 C ATOM 293 CG LEU A 17 -0.206 1.909 3.433 1.00 0.00 C ATOM 294 CD1 LEU A 17 0.570 3.202 3.260 1.00 0.00 C ATOM 295 CD2 LEU A 17 -1.018 1.938 4.712 1.00 0.00 C ATOM 0 H LEU A 17 -2.334 1.108 0.194 1.00 0.00 H new ATOM 0 HA LEU A 17 0.066 2.518 0.666 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.850 2.474 2.192 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.676 0.744 2.411 1.00 0.00 H new ATOM 0 HG LEU A 17 0.512 1.091 3.495 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.217 3.356 4.124 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.178 3.144 2.357 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.127 4.036 3.175 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.355 2.112 5.560 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.755 2.739 4.657 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.528 0.983 4.841 1.00 0.00 H new ATOM 307 N GLU A 18 0.205 -0.767 1.002 1.00 0.00 N ATOM 308 CA GLU A 18 1.104 -1.913 1.006 1.00 0.00 C ATOM 309 C GLU A 18 2.021 -1.895 -0.211 1.00 0.00 C ATOM 310 O GLU A 18 3.217 -2.163 -0.093 1.00 0.00 O ATOM 311 CB GLU A 18 0.301 -3.212 1.040 1.00 0.00 C ATOM 312 CG GLU A 18 -0.324 -3.505 2.393 1.00 0.00 C ATOM 313 CD GLU A 18 0.716 -3.790 3.457 1.00 0.00 C ATOM 314 OE1 GLU A 18 1.541 -4.705 3.253 1.00 0.00 O ATOM 315 OE2 GLU A 18 0.709 -3.110 4.505 1.00 0.00 O ATOM 0 H GLU A 18 -0.784 -1.011 1.061 1.00 0.00 H new ATOM 0 HA GLU A 18 1.725 -1.854 1.900 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.487 -3.162 0.288 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.954 -4.040 0.763 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.933 -2.655 2.701 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.993 -4.361 2.304 1.00 0.00 H new ATOM 322 N PHE A 19 1.459 -1.563 -1.369 1.00 0.00 N ATOM 323 CA PHE A 19 2.235 -1.469 -2.599 1.00 0.00 C ATOM 324 C PHE A 19 3.324 -0.409 -2.475 1.00 0.00 C ATOM 325 O PHE A 19 4.487 -0.667 -2.781 1.00 0.00 O ATOM 326 CB PHE A 19 1.332 -1.146 -3.790 1.00 0.00 C ATOM 327 CG PHE A 19 2.091 -0.982 -5.075 1.00 0.00 C ATOM 328 CD1 PHE A 19 2.643 -2.080 -5.710 1.00 0.00 C ATOM 329 CD2 PHE A 19 2.272 0.273 -5.636 1.00 0.00 C ATOM 330 CE1 PHE A 19 3.357 -1.935 -6.881 1.00 0.00 C ATOM 331 CE2 PHE A 19 2.990 0.425 -6.804 1.00 0.00 C ATOM 332 CZ PHE A 19 3.531 -0.680 -7.428 1.00 0.00 C ATOM 0 H PHE A 19 0.467 -1.354 -1.481 1.00 0.00 H new ATOM 0 HA PHE A 19 2.705 -2.438 -2.767 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.597 -1.942 -3.908 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.779 -0.230 -3.582 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.513 -3.064 -5.283 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.846 1.140 -5.154 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.779 -2.801 -7.369 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.128 1.408 -7.229 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.091 -0.563 -8.344 1.00 0.00 H new ATOM 342 N LEU A 20 2.933 0.780 -2.027 1.00 0.00 N ATOM 343 CA LEU A 20 3.865 1.892 -1.856 1.00 0.00 C ATOM 344 C LEU A 20 5.020 1.510 -0.935 1.00 0.00 C ATOM 345 O LEU A 20 6.184 1.731 -1.262 1.00 0.00 O ATOM 346 CB LEU A 20 3.131 3.113 -1.295 1.00 0.00 C ATOM 347 CG LEU A 20 2.560 4.093 -2.328 1.00 0.00 C ATOM 348 CD1 LEU A 20 1.886 3.365 -3.481 1.00 0.00 C ATOM 349 CD2 LEU A 20 1.569 5.026 -1.654 1.00 0.00 C ATOM 0 H LEU A 20 1.970 1.000 -1.774 1.00 0.00 H new ATOM 0 HA LEU A 20 4.278 2.137 -2.834 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.312 2.762 -0.667 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.818 3.659 -0.648 1.00 0.00 H new ATOM 0 HG LEU A 20 3.389 4.669 -2.739 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.494 4.093 -4.192 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.612 2.724 -3.981 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.068 2.755 -3.098 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.165 5.721 -2.390 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.756 4.443 -1.222 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.074 5.585 -0.866 1.00 0.00 H new ATOM 361 N LEU A 21 4.689 0.917 0.203 1.00 0.00 N ATOM 362 CA LEU A 21 5.697 0.529 1.188 1.00 0.00 C ATOM 363 C LEU A 21 6.604 -0.557 0.628 1.00 0.00 C ATOM 364 O LEU A 21 7.814 -0.548 0.848 1.00 0.00 O ATOM 365 CB LEU A 21 5.020 0.022 2.461 1.00 0.00 C ATOM 366 CG LEU A 21 3.955 0.951 3.035 1.00 0.00 C ATOM 367 CD1 LEU A 21 3.297 0.320 4.249 1.00 0.00 C ATOM 368 CD2 LEU A 21 4.552 2.304 3.392 1.00 0.00 C ATOM 0 H LEU A 21 3.731 0.693 0.470 1.00 0.00 H new ATOM 0 HA LEU A 21 6.300 1.406 1.423 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.563 -0.945 2.252 1.00 0.00 H new ATOM 0 HB3 LEU A 21 5.784 -0.144 3.220 1.00 0.00 H new ATOM 0 HG LEU A 21 3.193 1.108 2.272 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.540 0.997 4.645 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.828 -0.621 3.961 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.050 0.130 5.014 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.774 2.949 3.799 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.338 2.170 4.135 1.00 0.00 H new ATOM 0 HD23 LEU A 21 4.973 2.763 2.498 1.00 0.00 H new ATOM 380 N ASP A 22 6.002 -1.489 -0.095 1.00 0.00 N ATOM 381 CA ASP A 22 6.744 -2.586 -0.711 1.00 0.00 C ATOM 382 C ASP A 22 7.662 -2.068 -1.813 1.00 0.00 C ATOM 383 O ASP A 22 8.808 -2.498 -1.939 1.00 0.00 O ATOM 384 CB ASP A 22 5.776 -3.622 -1.289 1.00 0.00 C ATOM 385 CG ASP A 22 6.491 -4.801 -1.913 1.00 0.00 C ATOM 386 OD1 ASP A 22 6.817 -4.735 -3.117 1.00 0.00 O ATOM 387 OD2 ASP A 22 6.725 -5.801 -1.204 1.00 0.00 O ATOM 0 H ASP A 22 4.998 -1.510 -0.272 1.00 0.00 H new ATOM 0 HA ASP A 22 7.355 -3.056 0.059 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.116 -3.979 -0.498 1.00 0.00 H new ATOM 0 HB3 ASP A 22 5.145 -3.146 -2.039 1.00 0.00 H new ATOM 392 N PHE A 23 7.152 -1.137 -2.607 1.00 0.00 N ATOM 393 CA PHE A 23 7.907 -0.568 -3.716 1.00 0.00 C ATOM 394 C PHE A 23 9.058 0.283 -3.188 1.00 0.00 C ATOM 395 O PHE A 23 10.166 0.258 -3.726 1.00 0.00 O ATOM 396 CB PHE A 23 6.983 0.276 -4.600 1.00 0.00 C ATOM 397 CG PHE A 23 7.577 0.652 -5.929 1.00 0.00 C ATOM 398 CD1 PHE A 23 7.454 -0.198 -7.017 1.00 0.00 C ATOM 399 CD2 PHE A 23 8.256 1.849 -6.091 1.00 0.00 C ATOM 400 CE1 PHE A 23 7.995 0.141 -8.243 1.00 0.00 C ATOM 401 CE2 PHE A 23 8.799 2.192 -7.314 1.00 0.00 C ATOM 402 CZ PHE A 23 8.669 1.336 -8.391 1.00 0.00 C ATOM 0 H PHE A 23 6.211 -0.757 -2.503 1.00 0.00 H new ATOM 0 HA PHE A 23 8.321 -1.379 -4.315 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.058 -0.276 -4.771 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.717 1.186 -4.063 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.930 -1.136 -6.906 1.00 0.00 H new ATOM 0 HD2 PHE A 23 8.362 2.521 -5.252 1.00 0.00 H new ATOM 0 HE1 PHE A 23 7.890 -0.529 -9.084 1.00 0.00 H new ATOM 0 HE2 PHE A 23 9.325 3.128 -7.428 1.00 0.00 H new ATOM 0 HZ PHE A 23 9.094 1.602 -9.347 1.00 0.00 H new ATOM 412 N CYS A 24 8.785 1.021 -2.124 1.00 0.00 N ATOM 413 CA CYS A 24 9.774 1.892 -1.509 1.00 0.00 C ATOM 414 C CYS A 24 10.349 1.249 -0.250 1.00 0.00 C ATOM 415 O CYS A 24 10.588 1.918 0.759 1.00 0.00 O ATOM 416 CB CYS A 24 9.131 3.227 -1.164 1.00 0.00 C ATOM 417 SG CYS A 24 8.397 4.081 -2.579 1.00 0.00 S ATOM 0 H CYS A 24 7.875 1.033 -1.664 1.00 0.00 H new ATOM 0 HA CYS A 24 10.589 2.052 -2.215 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.359 3.063 -0.412 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.883 3.874 -0.713 1.00 0.00 H new ATOM 0 HG CYS A 24 7.874 5.204 -2.185 1.00 0.00 H new ATOM 423 N THR A 25 10.563 -0.053 -0.315 1.00 0.00 N ATOM 424 CA THR A 25 11.064 -0.809 0.824 1.00 0.00 C ATOM 425 C THR A 25 12.545 -0.526 1.063 1.00 0.00 C ATOM 426 O THR A 25 13.064 -0.749 2.157 1.00 0.00 O ATOM 427 CB THR A 25 10.852 -2.326 0.630 1.00 0.00 C ATOM 428 OG1 THR A 25 11.169 -3.028 1.839 1.00 0.00 O ATOM 429 CG2 THR A 25 11.709 -2.863 -0.511 1.00 0.00 C ATOM 0 H THR A 25 10.397 -0.614 -1.150 1.00 0.00 H new ATOM 0 HA THR A 25 10.496 -0.486 1.697 1.00 0.00 H new ATOM 0 HB THR A 25 9.804 -2.486 0.379 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.030 -3.989 1.706 1.00 0.00 H new ATOM 0 HG21 THR A 25 11.537 -3.934 -0.622 1.00 0.00 H new ATOM 0 HG22 THR A 25 11.442 -2.354 -1.437 1.00 0.00 H new ATOM 0 HG23 THR A 25 12.762 -2.685 -0.290 1.00 0.00 H new ATOM 437 N GLY A 26 13.211 -0.030 0.033 1.00 0.00 N ATOM 438 CA GLY A 26 14.622 0.277 0.135 1.00 0.00 C ATOM 439 C GLY A 26 14.876 1.565 0.891 1.00 0.00 C ATOM 440 O GLY A 26 14.039 2.472 0.891 1.00 0.00 O ATOM 0 H GLY A 26 12.797 0.167 -0.878 1.00 0.00 H new ATOM 0 HA2 GLY A 26 15.135 -0.544 0.637 1.00 0.00 H new ATOM 0 HA3 GLY A 26 15.048 0.355 -0.865 1.00 0.00 H new ATOM 444 N GLU A 27 16.032 1.648 1.535 1.00 0.00 N ATOM 445 CA GLU A 27 16.409 2.828 2.304 1.00 0.00 C ATOM 446 C GLU A 27 16.830 3.961 1.376 1.00 0.00 C ATOM 447 O GLU A 27 16.789 5.137 1.745 1.00 0.00 O ATOM 448 CB GLU A 27 17.548 2.486 3.265 1.00 0.00 C ATOM 449 CG GLU A 27 18.753 1.860 2.581 1.00 0.00 C ATOM 450 CD GLU A 27 19.893 1.591 3.536 1.00 0.00 C ATOM 451 OE1 GLU A 27 20.710 2.505 3.759 1.00 0.00 O ATOM 452 OE2 GLU A 27 19.979 0.464 4.069 1.00 0.00 O ATOM 0 H GLU A 27 16.731 0.905 1.540 1.00 0.00 H new ATOM 0 HA GLU A 27 15.544 3.156 2.880 1.00 0.00 H new ATOM 0 HB2 GLU A 27 17.863 3.394 3.779 1.00 0.00 H new ATOM 0 HB3 GLU A 27 17.176 1.801 4.027 1.00 0.00 H new ATOM 0 HG2 GLU A 27 18.452 0.925 2.109 1.00 0.00 H new ATOM 0 HG3 GLU A 27 19.099 2.521 1.787 1.00 0.00 H new ATOM 459 N ASP A 28 17.228 3.596 0.169 1.00 0.00 N ATOM 460 CA ASP A 28 17.653 4.567 -0.827 1.00 0.00 C ATOM 461 C ASP A 28 16.446 5.187 -1.514 1.00 0.00 C ATOM 462 O ASP A 28 16.557 6.231 -2.159 1.00 0.00 O ATOM 463 CB ASP A 28 18.574 3.911 -1.859 1.00 0.00 C ATOM 464 CG ASP A 28 17.867 2.876 -2.712 1.00 0.00 C ATOM 465 OD1 ASP A 28 17.256 1.947 -2.145 1.00 0.00 O ATOM 466 OD2 ASP A 28 17.944 2.975 -3.956 1.00 0.00 O ATOM 0 H ASP A 28 17.266 2.627 -0.147 1.00 0.00 H new ATOM 0 HA ASP A 28 18.208 5.357 -0.321 1.00 0.00 H new ATOM 0 HB2 ASP A 28 18.993 4.682 -2.506 1.00 0.00 H new ATOM 0 HB3 ASP A 28 19.410 3.439 -1.343 1.00 0.00 H new ATOM 471 N SER A 29 15.297 4.526 -1.361 1.00 0.00 N ATOM 472 CA SER A 29 14.018 5.026 -1.861 1.00 0.00 C ATOM 473 C SER A 29 14.008 5.087 -3.390 1.00 0.00 C ATOM 474 O SER A 29 14.847 4.479 -4.060 1.00 0.00 O ATOM 475 CB SER A 29 13.729 6.414 -1.264 1.00 0.00 C ATOM 476 OG SER A 29 12.390 6.822 -1.502 1.00 0.00 O ATOM 0 H SER A 29 15.229 3.626 -0.885 1.00 0.00 H new ATOM 0 HA SER A 29 13.234 4.335 -1.551 1.00 0.00 H new ATOM 0 HB2 SER A 29 13.918 6.394 -0.191 1.00 0.00 H new ATOM 0 HB3 SER A 29 14.414 7.145 -1.695 1.00 0.00 H new ATOM 0 HG SER A 29 12.303 7.781 -1.322 1.00 0.00 H new ATOM 482 N VAL A 30 13.041 5.810 -3.929 1.00 0.00 N ATOM 483 CA VAL A 30 12.901 5.979 -5.364 1.00 0.00 C ATOM 484 C VAL A 30 12.492 7.428 -5.666 1.00 0.00 C ATOM 485 O VAL A 30 11.549 7.709 -6.402 1.00 0.00 O ATOM 486 CB VAL A 30 11.884 4.959 -5.947 1.00 0.00 C ATOM 487 CG1 VAL A 30 10.492 5.165 -5.361 1.00 0.00 C ATOM 488 CG2 VAL A 30 11.854 5.014 -7.470 1.00 0.00 C ATOM 0 H VAL A 30 12.330 6.297 -3.383 1.00 0.00 H new ATOM 0 HA VAL A 30 13.858 5.781 -5.847 1.00 0.00 H new ATOM 0 HB VAL A 30 12.219 3.963 -5.659 1.00 0.00 H new ATOM 0 HG11 VAL A 30 9.805 4.435 -5.790 1.00 0.00 H new ATOM 0 HG12 VAL A 30 10.530 5.036 -4.279 1.00 0.00 H new ATOM 0 HG13 VAL A 30 10.144 6.171 -5.594 1.00 0.00 H new ATOM 0 HG21 VAL A 30 11.133 4.288 -7.846 1.00 0.00 H new ATOM 0 HG22 VAL A 30 11.564 6.014 -7.792 1.00 0.00 H new ATOM 0 HG23 VAL A 30 12.843 4.779 -7.862 1.00 0.00 H new ATOM 498 N ASP A 31 13.224 8.355 -5.065 1.00 0.00 N ATOM 499 CA ASP A 31 12.935 9.778 -5.207 1.00 0.00 C ATOM 500 C ASP A 31 13.859 10.430 -6.225 1.00 0.00 C ATOM 501 O ASP A 31 13.812 11.645 -6.433 1.00 0.00 O ATOM 502 CB ASP A 31 13.061 10.491 -3.859 1.00 0.00 C ATOM 503 CG ASP A 31 11.904 10.183 -2.931 1.00 0.00 C ATOM 504 OD1 ASP A 31 10.802 10.729 -3.149 1.00 0.00 O ATOM 505 OD2 ASP A 31 12.087 9.396 -1.979 1.00 0.00 O ATOM 0 H ASP A 31 14.027 8.147 -4.471 1.00 0.00 H new ATOM 0 HA ASP A 31 11.909 9.871 -5.564 1.00 0.00 H new ATOM 0 HB2 ASP A 31 13.995 10.195 -3.381 1.00 0.00 H new ATOM 0 HB3 ASP A 31 13.114 11.567 -4.024 1.00 0.00 H new ATOM 510 N GLY A 32 14.699 9.626 -6.858 1.00 0.00 N ATOM 511 CA GLY A 32 15.588 10.134 -7.882 1.00 0.00 C ATOM 512 C GLY A 32 14.891 10.211 -9.220 1.00 0.00 C ATOM 513 O GLY A 32 15.211 9.452 -10.137 1.00 0.00 O ATOM 0 H GLY A 32 14.781 8.625 -6.680 1.00 0.00 H new ATOM 0 HA2 GLY A 32 15.947 11.123 -7.598 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.463 9.489 -7.961 1.00 0.00 H new ATOM 517 N LYS A 33 13.934 11.131 -9.313 1.00 0.00 N ATOM 518 CA LYS A 33 13.082 11.284 -10.488 1.00 0.00 C ATOM 519 C LYS A 33 12.206 10.048 -10.656 1.00 0.00 C ATOM 520 O LYS A 33 12.482 9.178 -11.487 1.00 0.00 O ATOM 521 CB LYS A 33 13.911 11.528 -11.755 1.00 0.00 C ATOM 522 CG LYS A 33 14.851 12.723 -11.664 1.00 0.00 C ATOM 523 CD LYS A 33 14.107 14.025 -11.406 1.00 0.00 C ATOM 524 CE LYS A 33 13.212 14.414 -12.572 1.00 0.00 C ATOM 525 NZ LYS A 33 12.567 15.737 -12.352 1.00 0.00 N ATOM 0 H LYS A 33 13.727 11.797 -8.568 1.00 0.00 H new ATOM 0 HA LYS A 33 12.448 12.157 -10.337 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.497 10.634 -11.970 1.00 0.00 H new ATOM 0 HB3 LYS A 33 13.234 11.676 -12.596 1.00 0.00 H new ATOM 0 HG2 LYS A 33 15.572 12.555 -10.864 1.00 0.00 H new ATOM 0 HG3 LYS A 33 15.417 12.808 -12.591 1.00 0.00 H new ATOM 0 HD2 LYS A 33 13.503 13.924 -10.504 1.00 0.00 H new ATOM 0 HD3 LYS A 33 14.827 14.822 -11.220 1.00 0.00 H new ATOM 0 HE2 LYS A 33 13.801 14.444 -13.489 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.444 13.653 -12.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 11.964 15.969 -13.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.985 15.701 -11.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 13.300 16.467 -12.244 1.00 0.00 H new ATOM 539 N LYS A 34 11.144 9.979 -9.858 1.00 0.00 N ATOM 540 CA LYS A 34 10.240 8.834 -9.871 1.00 0.00 C ATOM 541 C LYS A 34 9.249 8.922 -11.031 1.00 0.00 C ATOM 542 O LYS A 34 8.287 8.155 -11.094 1.00 0.00 O ATOM 543 CB LYS A 34 9.494 8.730 -8.536 1.00 0.00 C ATOM 544 CG LYS A 34 8.608 9.929 -8.223 1.00 0.00 C ATOM 545 CD LYS A 34 7.994 9.836 -6.831 1.00 0.00 C ATOM 546 CE LYS A 34 9.059 9.862 -5.744 1.00 0.00 C ATOM 547 NZ LYS A 34 8.475 9.912 -4.377 1.00 0.00 N ATOM 0 H LYS A 34 10.888 10.707 -9.191 1.00 0.00 H new ATOM 0 HA LYS A 34 10.839 7.934 -10.011 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.879 7.830 -8.545 1.00 0.00 H new ATOM 0 HB3 LYS A 34 10.222 8.611 -7.734 1.00 0.00 H new ATOM 0 HG2 LYS A 34 9.195 10.844 -8.300 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.813 9.997 -8.966 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.302 10.665 -6.682 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.413 8.917 -6.750 1.00 0.00 H new ATOM 0 HE2 LYS A 34 9.688 8.977 -5.835 1.00 0.00 H new ATOM 0 HE3 LYS A 34 9.704 10.728 -5.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 9.203 10.215 -3.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.685 10.588 -4.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.127 8.968 -4.113 1.00 0.00 H new ATOM 561 N ARG A 35 9.494 9.874 -11.932 1.00 0.00 N ATOM 562 CA ARG A 35 8.703 10.037 -13.151 1.00 0.00 C ATOM 563 C ARG A 35 7.263 10.411 -12.823 1.00 0.00 C ATOM 564 O ARG A 35 6.329 10.052 -13.545 1.00 0.00 O ATOM 565 CB ARG A 35 8.760 8.764 -14.002 1.00 0.00 C ATOM 566 CG ARG A 35 10.172 8.387 -14.420 1.00 0.00 C ATOM 567 CD ARG A 35 10.208 7.055 -15.149 1.00 0.00 C ATOM 568 NE ARG A 35 9.458 7.088 -16.402 1.00 0.00 N ATOM 569 CZ ARG A 35 9.696 6.274 -17.431 1.00 0.00 C ATOM 570 NH1 ARG A 35 10.671 5.376 -17.363 1.00 0.00 N ATOM 571 NH2 ARG A 35 8.963 6.366 -18.532 1.00 0.00 N ATOM 0 H ARG A 35 10.248 10.555 -11.836 1.00 0.00 H new ATOM 0 HA ARG A 35 9.133 10.854 -13.730 1.00 0.00 H new ATOM 0 HB2 ARG A 35 8.322 7.939 -13.440 1.00 0.00 H new ATOM 0 HB3 ARG A 35 8.149 8.903 -14.894 1.00 0.00 H new ATOM 0 HG2 ARG A 35 10.580 9.165 -15.065 1.00 0.00 H new ATOM 0 HG3 ARG A 35 10.811 8.336 -13.538 1.00 0.00 H new ATOM 0 HD2 ARG A 35 11.243 6.784 -15.355 1.00 0.00 H new ATOM 0 HD3 ARG A 35 9.798 6.279 -14.503 1.00 0.00 H new ATOM 0 HE ARG A 35 8.709 7.774 -16.495 1.00 0.00 H new ATOM 0 HH11 ARG A 35 11.242 5.306 -16.521 1.00 0.00 H new ATOM 0 HH12 ARG A 35 10.849 4.756 -18.153 1.00 0.00 H new ATOM 0 HH21 ARG A 35 8.217 7.059 -18.592 1.00 0.00 H new ATOM 0 HH22 ARG A 35 9.145 5.743 -19.319 1.00 0.00 H new ATOM 585 N GLN A 36 7.096 11.145 -11.733 1.00 0.00 N ATOM 586 CA GLN A 36 5.786 11.618 -11.319 1.00 0.00 C ATOM 587 C GLN A 36 5.505 12.969 -11.966 1.00 0.00 C ATOM 588 O GLN A 36 5.037 12.987 -13.121 1.00 0.00 O ATOM 589 CB GLN A 36 5.720 11.731 -9.791 1.00 0.00 C ATOM 590 CG GLN A 36 4.370 12.193 -9.267 1.00 0.00 C ATOM 591 CD GLN A 36 4.399 12.504 -7.784 1.00 0.00 C ATOM 592 OE1 GLN A 36 4.133 11.641 -6.948 1.00 0.00 O ATOM 593 NE2 GLN A 36 4.725 13.740 -7.450 1.00 0.00 N ATOM 594 OXT GLN A 36 5.778 14.006 -11.333 1.00 0.00 O ATOM 0 H GLN A 36 7.858 11.427 -11.116 1.00 0.00 H new ATOM 0 HA GLN A 36 5.028 10.904 -11.642 1.00 0.00 H new ATOM 0 HB2 GLN A 36 5.956 10.761 -9.354 1.00 0.00 H new ATOM 0 HB3 GLN A 36 6.488 12.428 -9.454 1.00 0.00 H new ATOM 0 HG2 GLN A 36 4.056 13.081 -9.815 1.00 0.00 H new ATOM 0 HG3 GLN A 36 3.626 11.420 -9.458 1.00 0.00 H new ATOM 0 HE21 GLN A 36 4.938 14.425 -8.175 1.00 0.00 H new ATOM 0 HE22 GLN A 36 4.763 14.009 -6.467 1.00 0.00 H new TER 603 GLN A 36