USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 231 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 5 GLN : amide:sc= -0.86 X(o=-0.86,f=-0.86) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.464 USER MOD Single : A 17 GLN : amide:sc= -0.185 X(o=-0.19,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0.89 K(o=0.89,f=-0.79) USER MOD Single : A 28 GLN : amide:sc= 0.421 X(o=0.42,f=0) USER MOD Single : A 29 MET CE :methyl -161:sc= 0 (180deg=-0.53) USER MOD Single : A 30 LYS NZ :NH3+ -152:sc= 1.01 (180deg=0.558) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 74 N GLN A 5 -8.450 -5.710 0.384 1.00 0.00 N ATOM 75 CA GLN A 5 -9.077 -5.991 1.664 1.00 0.00 C ATOM 76 C GLN A 5 -8.064 -6.523 2.690 1.00 0.00 C ATOM 77 O GLN A 5 -8.015 -6.032 3.817 1.00 0.00 O ATOM 78 CB GLN A 5 -10.238 -6.955 1.416 1.00 0.00 C ATOM 79 CG GLN A 5 -11.455 -6.174 0.910 1.00 0.00 C ATOM 80 CD GLN A 5 -11.223 -5.457 -0.423 1.00 0.00 C ATOM 81 OE1 GLN A 5 -11.166 -6.090 -1.474 1.00 0.00 O ATOM 82 NE2 GLN A 5 -11.074 -4.131 -0.385 1.00 0.00 N ATOM 0 HA GLN A 5 -9.466 -5.073 2.104 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -9.948 -7.709 0.685 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.489 -7.483 2.336 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.295 -6.860 0.801 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -11.740 -5.438 1.662 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.127 -3.637 0.506 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -10.907 -3.612 -1.247 1.00 0.00 H new ATOM 91 N ASP A 6 -7.249 -7.515 2.305 1.00 0.00 N ATOM 92 CA ASP A 6 -6.159 -8.046 3.132 1.00 0.00 C ATOM 93 C ASP A 6 -5.182 -6.923 3.489 1.00 0.00 C ATOM 94 O ASP A 6 -4.674 -6.842 4.603 1.00 0.00 O ATOM 95 CB ASP A 6 -5.403 -9.135 2.355 1.00 0.00 C ATOM 96 CG ASP A 6 -5.997 -10.517 2.599 1.00 0.00 C ATOM 97 OD1 ASP A 6 -6.676 -11.042 1.720 1.00 0.00 O ATOM 98 OD2 ASP A 6 -5.721 -11.082 3.810 1.00 0.00 O ATOM 0 H ASP A 6 -7.330 -7.976 1.399 1.00 0.00 H new ATOM 0 HA ASP A 6 -6.582 -8.468 4.044 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.433 -8.909 1.289 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.354 -9.132 2.652 1.00 0.00 H new ATOM 104 N PHE A 7 -4.947 -6.049 2.513 1.00 0.00 N ATOM 105 CA PHE A 7 -4.200 -4.816 2.612 1.00 0.00 C ATOM 106 C PHE A 7 -4.820 -3.984 3.721 1.00 0.00 C ATOM 107 O PHE A 7 -4.123 -3.722 4.683 1.00 0.00 O ATOM 108 CB PHE A 7 -4.208 -4.156 1.230 1.00 0.00 C ATOM 109 CG PHE A 7 -3.837 -2.693 1.128 1.00 0.00 C ATOM 110 CD1 PHE A 7 -4.797 -1.703 1.413 1.00 0.00 C ATOM 111 CD2 PHE A 7 -2.563 -2.313 0.677 1.00 0.00 C ATOM 112 CE1 PHE A 7 -4.462 -0.345 1.332 1.00 0.00 C ATOM 113 CE2 PHE A 7 -2.263 -0.952 0.495 1.00 0.00 C ATOM 114 CZ PHE A 7 -3.179 0.028 0.912 1.00 0.00 C ATOM 0 H PHE A 7 -5.302 -6.203 1.569 1.00 0.00 H new ATOM 0 HA PHE A 7 -3.154 -4.957 2.883 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -3.526 -4.717 0.591 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.207 -4.275 0.811 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.798 -1.992 1.696 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.815 -3.065 0.470 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -5.189 0.410 1.592 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.330 -0.660 0.036 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.894 1.070 0.909 1.00 0.00 H new ATOM 124 N VAL A 8 -6.111 -3.635 3.665 1.00 0.00 N ATOM 125 CA VAL A 8 -6.748 -2.876 4.744 1.00 0.00 C ATOM 126 C VAL A 8 -6.542 -3.547 6.107 1.00 0.00 C ATOM 127 O VAL A 8 -6.349 -2.843 7.097 1.00 0.00 O ATOM 128 CB VAL A 8 -8.236 -2.627 4.430 1.00 0.00 C ATOM 129 CG1 VAL A 8 -9.088 -2.372 5.683 1.00 0.00 C ATOM 130 CG2 VAL A 8 -8.354 -1.379 3.557 1.00 0.00 C ATOM 0 H VAL A 8 -6.731 -3.865 2.888 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.262 -1.902 4.807 1.00 0.00 H new ATOM 0 HB VAL A 8 -8.602 -3.528 3.939 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -10.124 -2.204 5.390 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -9.033 -3.238 6.343 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -8.712 -1.493 6.206 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -9.403 -1.193 3.328 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.941 -0.522 4.089 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.802 -1.530 2.629 1.00 0.00 H new ATOM 140 N SER A 9 -6.545 -4.885 6.169 1.00 0.00 N ATOM 141 CA SER A 9 -6.331 -5.591 7.430 1.00 0.00 C ATOM 142 C SER A 9 -4.916 -5.350 7.982 1.00 0.00 C ATOM 143 O SER A 9 -4.743 -5.187 9.189 1.00 0.00 O ATOM 144 CB SER A 9 -6.633 -7.084 7.260 1.00 0.00 C ATOM 145 OG SER A 9 -6.637 -7.731 8.514 1.00 0.00 O ATOM 0 H SER A 9 -6.693 -5.493 5.364 1.00 0.00 H new ATOM 0 HA SER A 9 -7.024 -5.189 8.169 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.600 -7.213 6.774 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.886 -7.541 6.610 1.00 0.00 H new ATOM 0 HG SER A 9 -6.833 -8.683 8.390 1.00 0.00 H new ATOM 151 N VAL A 10 -3.911 -5.321 7.099 1.00 0.00 N ATOM 152 CA VAL A 10 -2.494 -5.183 7.429 1.00 0.00 C ATOM 153 C VAL A 10 -2.087 -3.709 7.596 1.00 0.00 C ATOM 154 O VAL A 10 -1.188 -3.399 8.375 1.00 0.00 O ATOM 155 CB VAL A 10 -1.679 -5.888 6.324 1.00 0.00 C ATOM 156 CG1 VAL A 10 -0.174 -5.586 6.377 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.878 -7.408 6.412 1.00 0.00 C ATOM 0 H VAL A 10 -4.073 -5.396 6.095 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.290 -5.653 8.391 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.056 -5.495 5.380 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.332 -6.116 5.570 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.014 -4.514 6.263 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.229 -5.913 7.335 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.299 -7.897 5.628 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.542 -7.763 7.386 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.934 -7.645 6.284 1.00 0.00 H new ATOM 167 N PHE A 11 -2.719 -2.809 6.836 1.00 0.00 N ATOM 168 CA PHE A 11 -2.360 -1.412 6.677 1.00 0.00 C ATOM 169 C PHE A 11 -3.137 -0.566 7.671 1.00 0.00 C ATOM 170 O PHE A 11 -2.566 0.298 8.332 1.00 0.00 O ATOM 171 CB PHE A 11 -2.694 -0.985 5.237 1.00 0.00 C ATOM 172 CG PHE A 11 -1.622 -1.355 4.226 1.00 0.00 C ATOM 173 CD1 PHE A 11 -1.269 -2.701 4.026 1.00 0.00 C ATOM 174 CD2 PHE A 11 -0.976 -0.356 3.474 1.00 0.00 C ATOM 175 CE1 PHE A 11 -0.245 -3.031 3.121 1.00 0.00 C ATOM 176 CE2 PHE A 11 0.034 -0.686 2.562 1.00 0.00 C ATOM 177 CZ PHE A 11 0.416 -2.024 2.394 1.00 0.00 C ATOM 0 H PHE A 11 -3.541 -3.059 6.287 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.295 -1.272 6.865 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.636 -1.446 4.940 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.846 0.094 5.213 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.784 -3.481 4.567 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.263 0.677 3.602 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.036 -4.065 2.983 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.518 0.090 1.988 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.212 -2.280 1.711 1.00 0.00 H new ATOM 187 N GLY A 12 -4.454 -0.780 7.715 1.00 0.00 N ATOM 188 CA GLY A 12 -5.364 0.071 8.454 1.00 0.00 C ATOM 189 C GLY A 12 -5.735 1.317 7.648 1.00 0.00 C ATOM 190 O GLY A 12 -6.355 2.215 8.215 1.00 0.00 O ATOM 0 H GLY A 12 -4.912 -1.554 7.234 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.267 -0.487 8.702 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.904 0.368 9.396 1.00 0.00 H new ATOM 194 N ILE A 13 -5.370 1.385 6.352 1.00 0.00 N ATOM 195 CA ILE A 13 -5.767 2.492 5.481 1.00 0.00 C ATOM 196 C ILE A 13 -6.626 1.981 4.339 1.00 0.00 C ATOM 197 O ILE A 13 -6.358 0.918 3.783 1.00 0.00 O ATOM 198 CB ILE A 13 -4.580 3.318 4.944 1.00 0.00 C ATOM 199 CG1 ILE A 13 -3.880 2.726 3.702 1.00 0.00 C ATOM 200 CG2 ILE A 13 -3.585 3.601 6.075 1.00 0.00 C ATOM 201 CD1 ILE A 13 -2.672 3.545 3.235 1.00 0.00 C ATOM 0 H ILE A 13 -4.798 0.678 5.890 1.00 0.00 H new ATOM 0 HA ILE A 13 -6.349 3.175 6.100 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.005 4.255 4.585 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -3.556 1.710 3.927 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.600 2.657 2.887 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.750 4.185 5.687 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.083 4.161 6.866 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.213 2.658 6.477 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -2.228 3.072 2.359 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.994 4.554 2.979 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.933 3.592 4.035 1.00 0.00 H new ATOM 213 N THR A 14 -7.647 2.770 3.998 1.00 0.00 N ATOM 214 CA THR A 14 -8.649 2.442 3.002 1.00 0.00 C ATOM 215 C THR A 14 -8.111 2.418 1.581 1.00 0.00 C ATOM 216 O THR A 14 -7.093 3.023 1.249 1.00 0.00 O ATOM 217 CB THR A 14 -9.904 3.340 3.147 1.00 0.00 C ATOM 218 OG1 THR A 14 -10.314 3.911 1.929 1.00 0.00 O ATOM 219 CG2 THR A 14 -9.733 4.552 4.070 1.00 0.00 C ATOM 0 H THR A 14 -7.797 3.683 4.426 1.00 0.00 H new ATOM 0 HA THR A 14 -8.955 1.415 3.203 1.00 0.00 H new ATOM 0 HB THR A 14 -10.625 2.633 3.557 1.00 0.00 H new ATOM 0 HG1 THR A 14 -11.109 4.465 2.078 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.665 5.117 4.106 1.00 0.00 H new ATOM 0 HG22 THR A 14 -9.476 4.212 5.073 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.936 5.190 3.688 1.00 0.00 H new ATOM 227 N ARG A 15 -8.871 1.693 0.758 1.00 0.00 N ATOM 228 CA ARG A 15 -8.784 1.618 -0.679 1.00 0.00 C ATOM 229 C ARG A 15 -8.825 3.018 -1.286 1.00 0.00 C ATOM 230 O ARG A 15 -8.095 3.313 -2.229 1.00 0.00 O ATOM 231 CB ARG A 15 -10.004 0.798 -1.127 1.00 0.00 C ATOM 232 CG ARG A 15 -9.704 -0.045 -2.347 1.00 0.00 C ATOM 233 CD ARG A 15 -10.931 -0.903 -2.677 1.00 0.00 C ATOM 234 NE ARG A 15 -10.617 -1.844 -3.751 1.00 0.00 N ATOM 235 CZ ARG A 15 -11.262 -2.993 -4.017 1.00 0.00 C ATOM 236 NH1 ARG A 15 -12.373 -3.333 -3.349 1.00 0.00 N ATOM 237 NH2 ARG A 15 -10.774 -3.809 -4.960 1.00 0.00 N ATOM 0 H ARG A 15 -9.618 1.101 1.120 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.851 1.157 -1.005 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -10.326 0.152 -0.310 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.833 1.471 -1.347 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -9.453 0.594 -3.194 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.839 -0.681 -2.161 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -11.252 -1.448 -1.789 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -11.761 -0.263 -2.976 1.00 0.00 H new ATOM 0 HE ARG A 15 -9.832 -1.605 -4.357 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -12.742 -2.716 -2.626 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -12.850 -4.209 -3.564 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -9.925 -3.555 -5.464 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -11.252 -4.685 -5.174 1.00 0.00 H new ATOM 251 N GLY A 16 -9.681 3.873 -0.715 1.00 0.00 N ATOM 252 CA GLY A 16 -9.811 5.268 -1.090 1.00 0.00 C ATOM 253 C GLY A 16 -8.503 6.017 -0.855 1.00 0.00 C ATOM 254 O GLY A 16 -8.000 6.666 -1.771 1.00 0.00 O ATOM 0 H GLY A 16 -10.313 3.599 0.037 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.094 5.342 -2.140 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.610 5.732 -0.511 1.00 0.00 H new ATOM 258 N GLN A 17 -7.945 5.929 0.362 1.00 0.00 N ATOM 259 CA GLN A 17 -6.721 6.649 0.688 1.00 0.00 C ATOM 260 C GLN A 17 -5.548 6.129 -0.146 1.00 0.00 C ATOM 261 O GLN A 17 -4.782 6.926 -0.675 1.00 0.00 O ATOM 262 CB GLN A 17 -6.426 6.605 2.192 1.00 0.00 C ATOM 263 CG GLN A 17 -5.373 7.659 2.548 1.00 0.00 C ATOM 264 CD GLN A 17 -5.218 7.772 4.058 1.00 0.00 C ATOM 265 OE1 GLN A 17 -5.733 8.701 4.675 1.00 0.00 O ATOM 266 NE2 GLN A 17 -4.522 6.810 4.657 1.00 0.00 N ATOM 0 H GLN A 17 -8.324 5.369 1.126 1.00 0.00 H new ATOM 0 HA GLN A 17 -6.866 7.698 0.430 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.341 6.787 2.756 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.070 5.614 2.473 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.417 7.392 2.098 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.662 8.625 2.133 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.112 6.057 4.104 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -4.398 6.825 5.669 1.00 0.00 H new ATOM 275 N PHE A 18 -5.425 4.805 -0.298 1.00 0.00 N ATOM 276 CA PHE A 18 -4.430 4.195 -1.170 1.00 0.00 C ATOM 277 C PHE A 18 -4.536 4.734 -2.597 1.00 0.00 C ATOM 278 O PHE A 18 -3.527 5.129 -3.173 1.00 0.00 O ATOM 279 CB PHE A 18 -4.605 2.675 -1.146 1.00 0.00 C ATOM 280 CG PHE A 18 -3.590 1.914 -1.979 1.00 0.00 C ATOM 281 CD1 PHE A 18 -2.242 1.861 -1.578 1.00 0.00 C ATOM 282 CD2 PHE A 18 -3.991 1.254 -3.157 1.00 0.00 C ATOM 283 CE1 PHE A 18 -1.327 1.059 -2.281 1.00 0.00 C ATOM 284 CE2 PHE A 18 -3.059 0.507 -3.897 1.00 0.00 C ATOM 285 CZ PHE A 18 -1.730 0.399 -3.454 1.00 0.00 C ATOM 0 H PHE A 18 -6.018 4.130 0.185 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.435 4.450 -0.804 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.541 2.330 -0.114 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.606 2.431 -1.503 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.910 2.438 -0.728 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.016 1.322 -3.492 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.315 0.950 -1.920 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.365 0.015 -4.808 1.00 0.00 H new ATOM 0 HZ PHE A 18 -1.019 -0.190 -4.014 1.00 0.00 H new ATOM 295 N ALA A 19 -5.748 4.773 -3.164 1.00 0.00 N ATOM 296 CA ALA A 19 -5.958 5.284 -4.513 1.00 0.00 C ATOM 297 C ALA A 19 -5.693 6.793 -4.612 1.00 0.00 C ATOM 298 O ALA A 19 -5.428 7.286 -5.707 1.00 0.00 O ATOM 299 CB ALA A 19 -7.387 4.960 -4.956 1.00 0.00 C ATOM 0 H ALA A 19 -6.599 4.453 -2.702 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.243 4.796 -5.176 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.550 5.340 -5.965 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.535 3.880 -4.947 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.095 5.429 -4.273 1.00 0.00 H new ATOM 305 N ALA A 20 -5.710 7.516 -3.483 1.00 0.00 N ATOM 306 CA ALA A 20 -5.371 8.932 -3.422 1.00 0.00 C ATOM 307 C ALA A 20 -3.857 9.132 -3.305 1.00 0.00 C ATOM 308 O ALA A 20 -3.327 10.101 -3.846 1.00 0.00 O ATOM 309 CB ALA A 20 -6.108 9.598 -2.255 1.00 0.00 C ATOM 0 H ALA A 20 -5.964 7.121 -2.577 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.691 9.406 -4.350 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.849 10.656 -2.217 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.184 9.493 -2.397 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.817 9.119 -1.320 1.00 0.00 H new ATOM 315 N LEU A 21 -3.158 8.223 -2.607 1.00 0.00 N ATOM 316 CA LEU A 21 -1.711 8.272 -2.449 1.00 0.00 C ATOM 317 C LEU A 21 -1.066 8.159 -3.839 1.00 0.00 C ATOM 318 O LEU A 21 -1.601 7.441 -4.682 1.00 0.00 O ATOM 319 CB LEU A 21 -1.239 7.104 -1.562 1.00 0.00 C ATOM 320 CG LEU A 21 -1.432 7.333 -0.054 1.00 0.00 C ATOM 321 CD1 LEU A 21 -1.002 6.080 0.718 1.00 0.00 C ATOM 322 CD2 LEU A 21 -0.638 8.538 0.455 1.00 0.00 C ATOM 0 H LEU A 21 -3.593 7.430 -2.136 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.421 9.210 -1.975 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.779 6.202 -1.852 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.182 6.920 -1.757 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.490 7.537 0.112 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.140 6.246 1.786 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.608 5.231 0.401 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.049 5.871 0.516 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.807 8.659 1.525 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.424 8.378 0.271 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.965 9.437 -0.068 1.00 0.00 H new ATOM 334 N PRO A 22 0.063 8.841 -4.110 1.00 0.00 N ATOM 335 CA PRO A 22 0.754 8.748 -5.390 1.00 0.00 C ATOM 336 C PRO A 22 1.066 7.305 -5.782 1.00 0.00 C ATOM 337 O PRO A 22 1.383 6.491 -4.918 1.00 0.00 O ATOM 338 CB PRO A 22 2.056 9.524 -5.211 1.00 0.00 C ATOM 339 CG PRO A 22 1.724 10.545 -4.132 1.00 0.00 C ATOM 340 CD PRO A 22 0.747 9.784 -3.234 1.00 0.00 C ATOM 0 HA PRO A 22 0.126 9.149 -6.186 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.873 8.870 -4.905 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.364 10.007 -6.138 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.613 10.860 -3.586 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.272 11.444 -4.551 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.274 9.264 -2.434 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.039 10.464 -2.761 1.00 0.00 H new ATOM 348 N GLY A 23 1.012 7.001 -7.084 1.00 0.00 N ATOM 349 CA GLY A 23 1.312 5.681 -7.626 1.00 0.00 C ATOM 350 C GLY A 23 2.665 5.140 -7.157 1.00 0.00 C ATOM 351 O GLY A 23 2.813 3.936 -6.960 1.00 0.00 O ATOM 0 H GLY A 23 0.753 7.681 -7.799 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.526 4.985 -7.332 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.303 5.730 -8.715 1.00 0.00 H new ATOM 355 N TRP A 24 3.651 6.025 -6.957 1.00 0.00 N ATOM 356 CA TRP A 24 4.943 5.631 -6.426 1.00 0.00 C ATOM 357 C TRP A 24 4.820 5.176 -4.979 1.00 0.00 C ATOM 358 O TRP A 24 5.342 4.124 -4.624 1.00 0.00 O ATOM 359 CB TRP A 24 5.975 6.757 -6.618 1.00 0.00 C ATOM 360 CG TRP A 24 5.956 7.837 -5.578 1.00 0.00 C ATOM 361 CD1 TRP A 24 5.374 9.053 -5.673 1.00 0.00 C ATOM 362 CD2 TRP A 24 6.519 7.772 -4.237 1.00 0.00 C ATOM 363 NE1 TRP A 24 5.471 9.713 -4.465 1.00 0.00 N ATOM 364 CE2 TRP A 24 6.145 8.950 -3.531 1.00 0.00 C ATOM 365 CE3 TRP A 24 7.213 6.777 -3.516 1.00 0.00 C ATOM 366 CZ2 TRP A 24 6.444 9.134 -2.173 1.00 0.00 C ATOM 367 CZ3 TRP A 24 7.556 6.971 -2.165 1.00 0.00 C ATOM 368 CH2 TRP A 24 7.182 8.150 -1.497 1.00 0.00 C ATOM 0 H TRP A 24 3.568 7.021 -7.159 1.00 0.00 H new ATOM 0 HA TRP A 24 5.310 4.772 -6.988 1.00 0.00 H new ATOM 0 HB2 TRP A 24 6.971 6.314 -6.638 1.00 0.00 H new ATOM 0 HB3 TRP A 24 5.810 7.214 -7.594 1.00 0.00 H new ATOM 0 HD1 TRP A 24 4.904 9.449 -6.561 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.094 10.644 -4.285 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.484 5.854 -4.008 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 6.111 10.021 -1.655 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 8.110 6.209 -1.638 1.00 0.00 H new ATOM 0 HH2 TRP A 24 7.462 8.298 -0.465 1.00 0.00 H new ATOM 379 N LYS A 25 4.158 5.964 -4.130 1.00 0.00 N ATOM 380 CA LYS A 25 4.001 5.612 -2.734 1.00 0.00 C ATOM 381 C LYS A 25 3.234 4.283 -2.683 1.00 0.00 C ATOM 382 O LYS A 25 3.555 3.423 -1.870 1.00 0.00 O ATOM 383 CB LYS A 25 3.315 6.769 -1.989 1.00 0.00 C ATOM 384 CG LYS A 25 2.645 6.379 -0.672 1.00 0.00 C ATOM 385 CD LYS A 25 3.655 5.953 0.404 1.00 0.00 C ATOM 386 CE LYS A 25 4.466 7.134 0.948 1.00 0.00 C ATOM 387 NZ LYS A 25 5.428 6.700 1.976 1.00 0.00 N ATOM 0 H LYS A 25 3.725 6.849 -4.393 1.00 0.00 H new ATOM 0 HA LYS A 25 4.954 5.464 -2.226 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.056 7.542 -1.788 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.564 7.210 -2.645 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.061 7.222 -0.303 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.946 5.562 -0.853 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.124 5.472 1.226 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.335 5.211 -0.014 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.000 7.618 0.130 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.790 7.877 1.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.960 7.523 2.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.916 6.260 2.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.088 6.010 1.564 1.00 0.00 H new ATOM 401 N GLN A 26 2.251 4.101 -3.580 1.00 0.00 N ATOM 402 CA GLN A 26 1.434 2.892 -3.634 1.00 0.00 C ATOM 403 C GLN A 26 2.313 1.665 -3.869 1.00 0.00 C ATOM 404 O GLN A 26 2.271 0.707 -3.095 1.00 0.00 O ATOM 405 CB GLN A 26 0.384 2.962 -4.752 1.00 0.00 C ATOM 406 CG GLN A 26 -0.788 3.904 -4.469 1.00 0.00 C ATOM 407 CD GLN A 26 -1.822 3.849 -5.595 1.00 0.00 C ATOM 408 OE1 GLN A 26 -2.031 2.806 -6.210 1.00 0.00 O ATOM 409 NE2 GLN A 26 -2.472 4.977 -5.876 1.00 0.00 N ATOM 0 H GLN A 26 2.005 4.794 -4.287 1.00 0.00 H new ATOM 0 HA GLN A 26 0.922 2.812 -2.675 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.874 3.279 -5.673 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.007 1.960 -4.928 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.259 3.630 -3.525 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.420 4.924 -4.358 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.274 5.825 -5.346 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.168 4.992 -6.622 1.00 0.00 H new ATOM 418 N LEU A 27 3.095 1.699 -4.955 1.00 0.00 N ATOM 419 CA LEU A 27 3.942 0.589 -5.358 1.00 0.00 C ATOM 420 C LEU A 27 5.016 0.330 -4.305 1.00 0.00 C ATOM 421 O LEU A 27 5.337 -0.823 -4.023 1.00 0.00 O ATOM 422 CB LEU A 27 4.470 0.847 -6.784 1.00 0.00 C ATOM 423 CG LEU A 27 5.805 1.592 -6.935 1.00 0.00 C ATOM 424 CD1 LEU A 27 7.037 0.687 -6.789 1.00 0.00 C ATOM 425 CD2 LEU A 27 5.864 2.232 -8.328 1.00 0.00 C ATOM 0 H LEU A 27 3.152 2.506 -5.577 1.00 0.00 H new ATOM 0 HA LEU A 27 3.376 -0.341 -5.410 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.567 -0.117 -7.284 1.00 0.00 H new ATOM 0 HB3 LEU A 27 3.710 1.411 -7.325 1.00 0.00 H new ATOM 0 HG LEU A 27 5.837 2.329 -6.133 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.942 1.283 -6.908 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.034 0.224 -5.802 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.011 -0.089 -7.554 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.809 2.763 -8.445 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.788 1.455 -9.089 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.037 2.933 -8.442 1.00 0.00 H new ATOM 437 N GLN A 28 5.545 1.396 -3.695 1.00 0.00 N ATOM 438 CA GLN A 28 6.557 1.269 -2.662 1.00 0.00 C ATOM 439 C GLN A 28 5.996 0.513 -1.455 1.00 0.00 C ATOM 440 O GLN A 28 6.611 -0.452 -1.017 1.00 0.00 O ATOM 441 CB GLN A 28 7.134 2.632 -2.256 1.00 0.00 C ATOM 442 CG GLN A 28 8.550 2.415 -1.703 1.00 0.00 C ATOM 443 CD GLN A 28 9.100 3.659 -1.020 1.00 0.00 C ATOM 444 OE1 GLN A 28 9.898 4.392 -1.600 1.00 0.00 O ATOM 445 NE2 GLN A 28 8.683 3.892 0.226 1.00 0.00 N ATOM 0 H GLN A 28 5.282 2.358 -3.906 1.00 0.00 H new ATOM 0 HA GLN A 28 7.384 0.690 -3.073 1.00 0.00 H new ATOM 0 HB2 GLN A 28 7.161 3.303 -3.115 1.00 0.00 H new ATOM 0 HB3 GLN A 28 6.501 3.103 -1.504 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.537 1.589 -0.992 1.00 0.00 H new ATOM 0 HG3 GLN A 28 9.215 2.126 -2.517 1.00 0.00 H new ATOM 0 HE21 GLN A 28 8.019 3.257 0.669 1.00 0.00 H new ATOM 0 HE22 GLN A 28 9.028 4.706 0.735 1.00 0.00 H new ATOM 454 N MET A 29 4.843 0.930 -0.913 1.00 0.00 N ATOM 455 CA MET A 29 4.205 0.263 0.216 1.00 0.00 C ATOM 456 C MET A 29 3.965 -1.226 -0.036 1.00 0.00 C ATOM 457 O MET A 29 4.247 -2.038 0.845 1.00 0.00 O ATOM 458 CB MET A 29 2.885 0.942 0.573 1.00 0.00 C ATOM 459 CG MET A 29 3.081 2.334 1.171 1.00 0.00 C ATOM 460 SD MET A 29 1.531 3.123 1.685 1.00 0.00 S ATOM 461 CE MET A 29 1.447 2.548 3.398 1.00 0.00 C ATOM 0 H MET A 29 4.330 1.744 -1.252 1.00 0.00 H new ATOM 0 HA MET A 29 4.898 0.348 1.053 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.267 1.019 -0.322 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.341 0.319 1.283 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.746 2.261 2.032 1.00 0.00 H new ATOM 0 HG3 MET A 29 3.578 2.970 0.438 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.425 2.644 3.764 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.753 1.503 3.446 1.00 0.00 H new ATOM 0 HE3 MET A 29 2.112 3.150 4.017 1.00 0.00 H new ATOM 471 N LYS A 30 3.447 -1.580 -1.220 1.00 0.00 N ATOM 472 CA LYS A 30 3.246 -2.969 -1.617 1.00 0.00 C ATOM 473 C LYS A 30 4.535 -3.771 -1.411 1.00 0.00 C ATOM 474 O LYS A 30 4.528 -4.777 -0.706 1.00 0.00 O ATOM 475 CB LYS A 30 2.788 -3.039 -3.083 1.00 0.00 C ATOM 476 CG LYS A 30 1.302 -2.702 -3.279 1.00 0.00 C ATOM 477 CD LYS A 30 0.412 -3.916 -2.972 1.00 0.00 C ATOM 478 CE LYS A 30 -1.039 -3.703 -3.418 1.00 0.00 C ATOM 479 NZ LYS A 30 -1.753 -2.747 -2.554 1.00 0.00 N ATOM 0 H LYS A 30 3.157 -0.905 -1.927 1.00 0.00 H new ATOM 0 HA LYS A 30 2.468 -3.407 -0.992 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.390 -2.350 -3.676 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.979 -4.041 -3.467 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.026 -1.872 -2.629 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.133 -2.374 -4.305 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.817 -4.796 -3.471 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.434 -4.118 -1.901 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.052 -3.340 -4.446 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.563 -4.659 -3.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.769 -2.968 -2.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.387 -2.817 -1.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.607 -1.781 -2.910 1.00 0.00 H new ATOM 493 N LYS A 31 5.642 -3.315 -2.009 1.00 0.00 N ATOM 494 CA LYS A 31 6.936 -3.978 -1.931 1.00 0.00 C ATOM 495 C LYS A 31 7.520 -3.970 -0.513 1.00 0.00 C ATOM 496 O LYS A 31 8.151 -4.945 -0.115 1.00 0.00 O ATOM 497 CB LYS A 31 7.902 -3.324 -2.924 1.00 0.00 C ATOM 498 CG LYS A 31 7.417 -3.488 -4.367 1.00 0.00 C ATOM 499 CD LYS A 31 8.471 -2.947 -5.338 1.00 0.00 C ATOM 500 CE LYS A 31 7.994 -3.095 -6.786 1.00 0.00 C ATOM 501 NZ LYS A 31 8.984 -2.555 -7.735 1.00 0.00 N ATOM 0 H LYS A 31 5.657 -2.462 -2.568 1.00 0.00 H new ATOM 0 HA LYS A 31 6.791 -5.026 -2.194 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.003 -2.264 -2.691 1.00 0.00 H new ATOM 0 HB3 LYS A 31 8.891 -3.769 -2.818 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.223 -4.540 -4.577 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.476 -2.956 -4.506 1.00 0.00 H new ATOM 0 HD2 LYS A 31 8.670 -1.898 -5.120 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.409 -3.484 -5.201 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.813 -4.147 -7.006 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.044 -2.575 -6.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.632 -2.670 -8.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.137 -1.545 -7.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.882 -3.068 -7.629 1.00 0.00 H new ATOM 515 N GLU A 32 7.319 -2.883 0.243 1.00 0.00 N ATOM 516 CA GLU A 32 7.866 -2.696 1.582 1.00 0.00 C ATOM 517 C GLU A 32 7.247 -3.687 2.565 1.00 0.00 C ATOM 518 O GLU A 32 7.976 -4.315 3.330 1.00 0.00 O ATOM 519 CB GLU A 32 7.630 -1.248 2.031 1.00 0.00 C ATOM 520 CG GLU A 32 8.705 -0.309 1.482 1.00 0.00 C ATOM 521 CD GLU A 32 8.399 1.131 1.872 1.00 0.00 C ATOM 522 OE1 GLU A 32 9.181 1.751 2.589 1.00 0.00 O ATOM 523 OE2 GLU A 32 7.233 1.639 1.380 1.00 0.00 O ATOM 0 H GLU A 32 6.757 -2.093 -0.073 1.00 0.00 H new ATOM 0 HA GLU A 32 8.939 -2.887 1.561 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.648 -0.916 1.693 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.625 -1.200 3.120 1.00 0.00 H new ATOM 0 HG2 GLU A 32 9.682 -0.598 1.869 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.754 -0.396 0.397 1.00 0.00 H new