USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 322 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 ALA N :NH3+ 153:sc= 0.475 (180deg=0.147) USER MOD Single : A 2 LYS NZ :NH3+ 171:sc= -0.0239 (180deg=-0.202) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot -49:sc= 1.07 USER MOD Single : A 10 TYR OH : rot -142:sc= 1.14 USER MOD Single : A 12 TYR OH : rot 164:sc= 0.0314 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 97:sc= -1.92 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.050 -8.654 -2.962 1.00 0.00 N ATOM 2 CA ALA A 1 3.684 -7.354 -3.593 1.00 0.00 C ATOM 3 C ALA A 1 3.036 -6.428 -2.560 1.00 0.00 C ATOM 4 O ALA A 1 1.978 -6.716 -2.035 1.00 0.00 O ATOM 5 CB ALA A 1 2.682 -7.714 -4.691 1.00 0.00 C ATOM 0 H1 ALA A 1 4.050 -9.403 -3.684 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.998 -8.580 -2.540 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.358 -8.887 -2.221 1.00 0.00 H new ATOM 0 HA ALA A 1 4.553 -6.829 -3.990 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.363 -6.807 -5.204 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.152 -8.389 -5.406 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.815 -8.203 -4.246 1.00 0.00 H new ATOM 13 N LYS A 2 3.667 -5.318 -2.269 1.00 0.00 N ATOM 14 CA LYS A 2 3.095 -4.366 -1.270 1.00 0.00 C ATOM 15 C LYS A 2 2.726 -3.045 -1.951 1.00 0.00 C ATOM 16 O LYS A 2 2.987 -2.849 -3.123 1.00 0.00 O ATOM 17 CB LYS A 2 4.208 -4.147 -0.245 1.00 0.00 C ATOM 18 CG LYS A 2 4.567 -5.480 0.419 1.00 0.00 C ATOM 19 CD LYS A 2 5.445 -5.219 1.648 1.00 0.00 C ATOM 20 CE LYS A 2 4.581 -5.246 2.911 1.00 0.00 C ATOM 21 NZ LYS A 2 4.629 -6.658 3.381 1.00 0.00 N ATOM 0 H LYS A 2 4.555 -5.030 -2.681 1.00 0.00 H new ATOM 0 HA LYS A 2 2.186 -4.751 -0.807 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.086 -3.724 -0.732 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.885 -3.429 0.509 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.660 -6.008 0.713 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.094 -6.120 -0.288 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.228 -5.974 1.715 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.941 -4.253 1.555 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.968 -4.565 3.669 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.558 -4.936 2.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.189 -6.726 4.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.112 -7.264 2.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.619 -6.971 3.438 1.00 0.00 H new ATOM 35 N TRP A 3 2.124 -2.138 -1.223 1.00 0.00 N ATOM 36 CA TRP A 3 1.736 -0.821 -1.819 1.00 0.00 C ATOM 37 C TRP A 3 2.087 0.298 -0.838 1.00 0.00 C ATOM 38 O TRP A 3 1.439 0.465 0.178 1.00 0.00 O ATOM 39 CB TRP A 3 0.221 -0.898 -2.035 1.00 0.00 C ATOM 40 CG TRP A 3 -0.073 -1.614 -3.315 1.00 0.00 C ATOM 41 CD1 TRP A 3 0.124 -2.933 -3.545 1.00 0.00 C ATOM 42 CD2 TRP A 3 -0.626 -1.066 -4.539 1.00 0.00 C ATOM 43 NE1 TRP A 3 -0.251 -3.220 -4.845 1.00 0.00 N ATOM 44 CE2 TRP A 3 -0.724 -2.099 -5.499 1.00 0.00 C ATOM 45 CE3 TRP A 3 -1.039 0.221 -4.904 1.00 0.00 C ATOM 46 CZ2 TRP A 3 -1.217 -1.859 -6.782 1.00 0.00 C ATOM 47 CZ3 TRP A 3 -1.539 0.470 -6.192 1.00 0.00 C ATOM 48 CH2 TRP A 3 -1.626 -0.568 -7.131 1.00 0.00 C ATOM 0 H TRP A 3 1.883 -2.253 -0.238 1.00 0.00 H new ATOM 0 HA TRP A 3 2.256 -0.615 -2.754 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -0.248 -1.419 -1.200 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.203 0.106 -2.064 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.511 -3.645 -2.831 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -0.186 -4.146 -5.269 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.972 1.028 -4.190 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.282 -2.663 -7.500 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -1.858 1.466 -6.461 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.008 -0.371 -8.122 1.00 0.00 H new ATOM 59 N VAL A 4 3.116 1.054 -1.126 1.00 0.00 N ATOM 60 CA VAL A 4 3.529 2.149 -0.197 1.00 0.00 C ATOM 61 C VAL A 4 2.757 3.441 -0.477 1.00 0.00 C ATOM 62 O VAL A 4 2.347 3.712 -1.590 1.00 0.00 O ATOM 63 CB VAL A 4 5.034 2.342 -0.443 1.00 0.00 C ATOM 64 CG1 VAL A 4 5.287 2.735 -1.904 1.00 0.00 C ATOM 65 CG2 VAL A 4 5.569 3.445 0.477 1.00 0.00 C ATOM 0 H VAL A 4 3.688 0.960 -1.965 1.00 0.00 H new ATOM 0 HA VAL A 4 3.315 1.894 0.841 1.00 0.00 H new ATOM 0 HB VAL A 4 5.547 1.404 -0.231 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.357 2.869 -2.065 1.00 0.00 H new ATOM 0 HG12 VAL A 4 4.917 1.949 -2.562 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.768 3.667 -2.125 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.636 3.580 0.301 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.046 4.378 0.268 1.00 0.00 H new ATOM 0 HG23 VAL A 4 5.406 3.162 1.517 1.00 0.00 H new ATOM 75 N LEU A 5 2.571 4.237 0.541 1.00 0.00 N ATOM 76 CA LEU A 5 1.845 5.522 0.384 1.00 0.00 C ATOM 77 C LEU A 5 2.827 6.686 0.554 1.00 0.00 C ATOM 78 O LEU A 5 3.430 6.851 1.598 1.00 0.00 O ATOM 79 CB LEU A 5 0.808 5.516 1.513 1.00 0.00 C ATOM 80 CG LEU A 5 -0.552 5.993 0.998 1.00 0.00 C ATOM 81 CD1 LEU A 5 -1.535 6.053 2.166 1.00 0.00 C ATOM 82 CD2 LEU A 5 -0.420 7.388 0.382 1.00 0.00 C ATOM 0 H LEU A 5 2.898 4.045 1.488 1.00 0.00 H new ATOM 0 HA LEU A 5 1.379 5.635 -0.595 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.715 4.510 1.923 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.142 6.162 2.325 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.912 5.299 0.239 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.507 6.392 1.807 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.637 5.061 2.607 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.164 6.748 2.919 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.393 7.719 0.018 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.058 8.086 1.137 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.285 7.354 -0.448 1.00 0.00 H new ATOM 94 N LYS A 6 3.002 7.485 -0.467 1.00 0.00 N ATOM 95 CA LYS A 6 3.958 8.639 -0.379 1.00 0.00 C ATOM 96 C LYS A 6 3.645 9.538 0.827 1.00 0.00 C ATOM 97 O LYS A 6 4.494 10.276 1.289 1.00 0.00 O ATOM 98 CB LYS A 6 3.764 9.418 -1.680 1.00 0.00 C ATOM 99 CG LYS A 6 4.558 8.748 -2.803 1.00 0.00 C ATOM 100 CD LYS A 6 5.983 9.307 -2.825 1.00 0.00 C ATOM 101 CE LYS A 6 6.501 9.326 -4.265 1.00 0.00 C ATOM 102 NZ LYS A 6 6.108 10.660 -4.798 1.00 0.00 N ATOM 0 H LYS A 6 2.524 7.391 -1.363 1.00 0.00 H new ATOM 0 HA LYS A 6 4.983 8.294 -0.247 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.706 9.453 -1.940 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.095 10.448 -1.551 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.582 7.669 -2.652 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.072 8.925 -3.762 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.996 10.314 -2.409 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.635 8.696 -2.201 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.582 9.191 -4.297 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.061 8.521 -4.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.429 10.749 -5.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.073 10.758 -4.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.547 11.407 -4.222 1.00 0.00 H new ATOM 116 N ILE A 7 2.437 9.490 1.330 1.00 0.00 N ATOM 117 CA ILE A 7 2.073 10.354 2.498 1.00 0.00 C ATOM 118 C ILE A 7 2.893 9.969 3.740 1.00 0.00 C ATOM 119 O ILE A 7 3.604 10.789 4.292 1.00 0.00 O ATOM 120 CB ILE A 7 0.573 10.111 2.726 1.00 0.00 C ATOM 121 CG1 ILE A 7 -0.216 10.554 1.480 1.00 0.00 C ATOM 122 CG2 ILE A 7 0.088 10.905 3.947 1.00 0.00 C ATOM 123 CD1 ILE A 7 0.008 12.048 1.208 1.00 0.00 C ATOM 0 H ILE A 7 1.687 8.891 0.984 1.00 0.00 H new ATOM 0 HA ILE A 7 2.286 11.406 2.310 1.00 0.00 H new ATOM 0 HB ILE A 7 0.410 9.048 2.905 1.00 0.00 H new ATOM 0 HG12 ILE A 7 0.099 9.969 0.616 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.279 10.360 1.626 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -0.976 10.725 4.099 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.640 10.586 4.831 1.00 0.00 H new ATOM 0 HG23 ILE A 7 0.256 11.969 3.779 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.556 12.346 0.324 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.329 12.629 2.067 1.00 0.00 H new ATOM 0 HD13 ILE A 7 1.069 12.232 1.040 1.00 0.00 H new ATOM 135 N THR A 8 2.792 8.741 4.194 1.00 0.00 N ATOM 136 CA THR A 8 3.561 8.331 5.413 1.00 0.00 C ATOM 137 C THR A 8 4.185 6.939 5.243 1.00 0.00 C ATOM 138 O THR A 8 4.299 6.187 6.192 1.00 0.00 O ATOM 139 CB THR A 8 2.532 8.326 6.549 1.00 0.00 C ATOM 140 OG1 THR A 8 3.168 7.938 7.758 1.00 0.00 O ATOM 141 CG2 THR A 8 1.400 7.344 6.230 1.00 0.00 C ATOM 0 H THR A 8 2.215 8.010 3.777 1.00 0.00 H new ATOM 0 HA THR A 8 4.391 9.010 5.608 1.00 0.00 H new ATOM 0 HB THR A 8 2.114 9.327 6.657 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.687 7.120 7.607 1.00 0.00 H new ATOM 0 HG21 THR A 8 0.675 7.348 7.044 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.909 7.643 5.304 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.810 6.341 6.115 1.00 0.00 H new ATOM 149 N GLY A 9 4.597 6.594 4.048 1.00 0.00 N ATOM 150 CA GLY A 9 5.223 5.254 3.820 1.00 0.00 C ATOM 151 C GLY A 9 4.265 4.129 4.240 1.00 0.00 C ATOM 152 O GLY A 9 4.683 3.013 4.481 1.00 0.00 O ATOM 0 H GLY A 9 4.527 7.184 3.219 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.483 5.143 2.767 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.151 5.179 4.387 1.00 0.00 H new ATOM 156 N TYR A 10 2.987 4.410 4.320 1.00 0.00 N ATOM 157 CA TYR A 10 2.001 3.352 4.715 1.00 0.00 C ATOM 158 C TYR A 10 2.050 2.209 3.683 1.00 0.00 C ATOM 159 O TYR A 10 1.986 2.439 2.491 1.00 0.00 O ATOM 160 CB TYR A 10 0.641 4.083 4.725 1.00 0.00 C ATOM 161 CG TYR A 10 -0.519 3.112 4.679 1.00 0.00 C ATOM 162 CD1 TYR A 10 -0.973 2.494 5.851 1.00 0.00 C ATOM 163 CD2 TYR A 10 -1.146 2.844 3.459 1.00 0.00 C ATOM 164 CE1 TYR A 10 -2.054 1.604 5.798 1.00 0.00 C ATOM 165 CE2 TYR A 10 -2.226 1.960 3.405 1.00 0.00 C ATOM 166 CZ TYR A 10 -2.681 1.337 4.575 1.00 0.00 C ATOM 167 OH TYR A 10 -3.749 0.465 4.523 1.00 0.00 O ATOM 0 H TYR A 10 2.582 5.327 4.129 1.00 0.00 H new ATOM 0 HA TYR A 10 2.201 2.895 5.684 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.565 4.698 5.622 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.585 4.758 3.871 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.491 2.703 6.794 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.795 3.321 2.556 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.403 1.124 6.700 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.711 1.757 2.461 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.696 -0.069 3.703 1.00 0.00 H new ATOM 177 N ILE A 11 2.186 0.986 4.140 1.00 0.00 N ATOM 178 CA ILE A 11 2.263 -0.167 3.186 1.00 0.00 C ATOM 179 C ILE A 11 1.046 -1.084 3.322 1.00 0.00 C ATOM 180 O ILE A 11 0.327 -1.055 4.303 1.00 0.00 O ATOM 181 CB ILE A 11 3.524 -0.951 3.584 1.00 0.00 C ATOM 182 CG1 ILE A 11 4.753 -0.025 3.601 1.00 0.00 C ATOM 183 CG2 ILE A 11 3.757 -2.100 2.595 1.00 0.00 C ATOM 184 CD1 ILE A 11 4.989 0.577 2.210 1.00 0.00 C ATOM 0 H ILE A 11 2.247 0.737 5.127 1.00 0.00 H new ATOM 0 HA ILE A 11 2.291 0.189 2.156 1.00 0.00 H new ATOM 0 HB ILE A 11 3.378 -1.358 4.585 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.605 0.773 4.329 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.634 -0.585 3.916 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.652 -2.652 2.883 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.898 -2.771 2.607 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.887 -1.695 1.591 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.862 1.229 2.239 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.159 -0.224 1.491 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.114 1.154 1.910 1.00 0.00 H new ATOM 196 N TYR A 12 0.852 -1.926 2.348 1.00 0.00 N ATOM 197 CA TYR A 12 -0.266 -2.906 2.381 1.00 0.00 C ATOM 198 C TYR A 12 0.286 -4.257 1.926 1.00 0.00 C ATOM 199 O TYR A 12 0.658 -4.426 0.779 1.00 0.00 O ATOM 200 CB TYR A 12 -1.323 -2.374 1.395 1.00 0.00 C ATOM 201 CG TYR A 12 -2.361 -3.447 1.095 1.00 0.00 C ATOM 202 CD1 TYR A 12 -3.204 -3.914 2.112 1.00 0.00 C ATOM 203 CD2 TYR A 12 -2.467 -3.980 -0.200 1.00 0.00 C ATOM 204 CE1 TYR A 12 -4.152 -4.908 1.835 1.00 0.00 C ATOM 205 CE2 TYR A 12 -3.417 -4.975 -0.473 1.00 0.00 C ATOM 206 CZ TYR A 12 -4.257 -5.437 0.547 1.00 0.00 C ATOM 207 OH TYR A 12 -5.192 -6.414 0.281 1.00 0.00 O ATOM 0 H TYR A 12 1.435 -1.977 1.512 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.706 -3.030 3.371 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.811 -1.495 1.816 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.840 -2.058 0.470 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.123 -3.508 3.109 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.817 -3.624 -0.986 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.803 -5.266 2.619 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.500 -5.384 -1.469 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.317 -6.493 -0.688 1.00 0.00 H new ATOM 217 N ASP A 13 0.344 -5.211 2.812 1.00 0.00 N ATOM 218 CA ASP A 13 0.878 -6.546 2.425 1.00 0.00 C ATOM 219 C ASP A 13 -0.210 -7.327 1.685 1.00 0.00 C ATOM 220 O ASP A 13 -0.875 -8.182 2.237 1.00 0.00 O ATOM 221 CB ASP A 13 1.269 -7.222 3.744 1.00 0.00 C ATOM 222 CG ASP A 13 0.048 -7.341 4.663 1.00 0.00 C ATOM 223 OD1 ASP A 13 -0.440 -6.313 5.103 1.00 0.00 O ATOM 224 OD2 ASP A 13 -0.378 -8.457 4.909 1.00 0.00 O ATOM 0 H ASP A 13 0.046 -5.125 3.784 1.00 0.00 H new ATOM 0 HA ASP A 13 1.736 -6.488 1.755 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.681 -8.211 3.545 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.050 -6.645 4.239 1.00 0.00 H new ATOM 229 N GLU A 14 -0.395 -7.017 0.424 1.00 0.00 N ATOM 230 CA GLU A 14 -1.443 -7.710 -0.393 1.00 0.00 C ATOM 231 C GLU A 14 -1.263 -9.233 -0.341 1.00 0.00 C ATOM 232 O GLU A 14 -2.201 -9.975 -0.570 1.00 0.00 O ATOM 233 CB GLU A 14 -1.251 -7.183 -1.823 1.00 0.00 C ATOM 234 CG GLU A 14 -2.349 -7.737 -2.733 1.00 0.00 C ATOM 235 CD GLU A 14 -1.730 -8.284 -4.023 1.00 0.00 C ATOM 236 OE1 GLU A 14 -1.246 -7.488 -4.811 1.00 0.00 O ATOM 237 OE2 GLU A 14 -1.752 -9.491 -4.200 1.00 0.00 O ATOM 0 H GLU A 14 0.139 -6.308 -0.079 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.447 -7.511 -0.018 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.280 -6.093 -1.825 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.271 -7.477 -2.200 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.896 -8.527 -2.218 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.068 -6.953 -2.969 1.00 0.00 H new ATOM 244 N ASP A 15 -0.082 -9.706 -0.016 1.00 0.00 N ATOM 245 CA ASP A 15 0.131 -11.183 0.077 1.00 0.00 C ATOM 246 C ASP A 15 -0.766 -11.744 1.184 1.00 0.00 C ATOM 247 O ASP A 15 -1.225 -12.869 1.123 1.00 0.00 O ATOM 248 CB ASP A 15 1.608 -11.363 0.437 1.00 0.00 C ATOM 249 CG ASP A 15 2.452 -11.330 -0.838 1.00 0.00 C ATOM 250 OD1 ASP A 15 2.281 -12.214 -1.663 1.00 0.00 O ATOM 251 OD2 ASP A 15 3.256 -10.422 -0.970 1.00 0.00 O ATOM 0 H ASP A 15 0.738 -9.135 0.188 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.113 -11.704 -0.849 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.926 -10.573 1.117 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.754 -12.309 0.958 1.00 0.00 H new ATOM 256 N ALA A 16 -1.025 -10.946 2.187 1.00 0.00 N ATOM 257 CA ALA A 16 -1.902 -11.383 3.308 1.00 0.00 C ATOM 258 C ALA A 16 -3.190 -10.562 3.285 1.00 0.00 C ATOM 259 O ALA A 16 -4.279 -11.085 3.415 1.00 0.00 O ATOM 260 CB ALA A 16 -1.103 -11.084 4.580 1.00 0.00 C ATOM 0 H ALA A 16 -0.660 -9.998 2.276 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.177 -12.436 3.244 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.685 -11.379 5.453 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.167 -11.643 4.562 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.888 -10.017 4.632 1.00 0.00 H new ATOM 266 N GLY A 17 -3.060 -9.272 3.120 1.00 0.00 N ATOM 267 CA GLY A 17 -4.256 -8.388 3.085 1.00 0.00 C ATOM 268 C GLY A 17 -4.110 -7.288 4.134 1.00 0.00 C ATOM 269 O GLY A 17 -3.321 -6.375 3.983 1.00 0.00 O ATOM 0 H GLY A 17 -2.167 -8.791 3.007 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.366 -7.947 2.094 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.157 -8.970 3.277 1.00 0.00 H new ATOM 273 N ASP A 18 -4.868 -7.367 5.201 1.00 0.00 N ATOM 274 CA ASP A 18 -4.799 -6.328 6.283 1.00 0.00 C ATOM 275 C ASP A 18 -5.909 -6.588 7.314 1.00 0.00 C ATOM 276 O ASP A 18 -7.021 -6.130 7.140 1.00 0.00 O ATOM 277 CB ASP A 18 -5.029 -4.965 5.599 1.00 0.00 C ATOM 278 CG ASP A 18 -3.764 -4.109 5.713 1.00 0.00 C ATOM 279 OD1 ASP A 18 -2.684 -4.676 5.694 1.00 0.00 O ATOM 280 OD2 ASP A 18 -3.899 -2.901 5.818 1.00 0.00 O ATOM 0 H ASP A 18 -5.540 -8.115 5.372 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.839 -6.352 6.799 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.286 -5.113 4.550 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.870 -4.451 6.064 1.00 0.00 H new ATOM 285 N PRO A 19 -5.580 -7.306 8.361 1.00 0.00 N ATOM 286 CA PRO A 19 -6.585 -7.602 9.415 1.00 0.00 C ATOM 287 C PRO A 19 -6.996 -6.323 10.163 1.00 0.00 C ATOM 288 O PRO A 19 -7.963 -6.320 10.902 1.00 0.00 O ATOM 289 CB PRO A 19 -5.862 -8.584 10.336 1.00 0.00 C ATOM 290 CG PRO A 19 -4.409 -8.318 10.112 1.00 0.00 C ATOM 291 CD PRO A 19 -4.272 -7.903 8.672 1.00 0.00 C ATOM 0 HA PRO A 19 -7.513 -8.011 9.015 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.137 -8.424 11.379 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -6.117 -9.615 10.093 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -4.050 -7.534 10.778 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.815 -9.208 10.318 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.461 -7.187 8.536 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -4.056 -8.755 8.027 1.00 0.00 H new ATOM 299 N ASP A 20 -6.280 -5.237 9.974 1.00 0.00 N ATOM 300 CA ASP A 20 -6.644 -3.964 10.670 1.00 0.00 C ATOM 301 C ASP A 20 -7.876 -3.335 10.006 1.00 0.00 C ATOM 302 O ASP A 20 -8.801 -2.912 10.674 1.00 0.00 O ATOM 303 CB ASP A 20 -5.425 -3.055 10.507 1.00 0.00 C ATOM 304 CG ASP A 20 -5.551 -1.856 11.450 1.00 0.00 C ATOM 305 OD1 ASP A 20 -6.586 -1.210 11.419 1.00 0.00 O ATOM 306 OD2 ASP A 20 -4.612 -1.605 12.186 1.00 0.00 O ATOM 0 H ASP A 20 -5.461 -5.180 9.368 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.892 -4.124 11.719 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.513 -3.610 10.727 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.349 -2.713 9.475 1.00 0.00 H new ATOM 311 N ASN A 21 -7.892 -3.278 8.697 1.00 0.00 N ATOM 312 CA ASN A 21 -9.062 -2.684 7.981 1.00 0.00 C ATOM 313 C ASN A 21 -10.083 -3.772 7.623 1.00 0.00 C ATOM 314 O ASN A 21 -10.931 -3.573 6.774 1.00 0.00 O ATOM 315 CB ASN A 21 -8.476 -2.064 6.705 1.00 0.00 C ATOM 316 CG ASN A 21 -7.917 -0.675 7.021 1.00 0.00 C ATOM 317 OD1 ASN A 21 -8.628 0.308 6.952 1.00 0.00 O ATOM 318 ND2 ASN A 21 -6.664 -0.551 7.366 1.00 0.00 N ATOM 0 H ASN A 21 -7.144 -3.618 8.093 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.584 -1.949 8.594 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.688 -2.703 6.307 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.246 -1.991 5.937 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.282 0.371 7.578 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.067 -1.376 7.424 1.00 0.00 H new ATOM 325 N GLY A 22 -10.007 -4.927 8.254 1.00 0.00 N ATOM 326 CA GLY A 22 -10.971 -6.031 7.935 1.00 0.00 C ATOM 327 C GLY A 22 -10.898 -6.336 6.438 1.00 0.00 C ATOM 328 O GLY A 22 -11.868 -6.190 5.717 1.00 0.00 O ATOM 0 H GLY A 22 -9.320 -5.149 8.974 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.728 -6.922 8.513 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.984 -5.738 8.211 1.00 0.00 H new ATOM 332 N ILE A 23 -9.743 -6.726 5.967 1.00 0.00 N ATOM 333 CA ILE A 23 -9.581 -7.008 4.509 1.00 0.00 C ATOM 334 C ILE A 23 -9.611 -8.509 4.233 1.00 0.00 C ATOM 335 O ILE A 23 -9.503 -9.323 5.131 1.00 0.00 O ATOM 336 CB ILE A 23 -8.212 -6.425 4.129 1.00 0.00 C ATOM 337 CG1 ILE A 23 -8.109 -4.960 4.589 1.00 0.00 C ATOM 338 CG2 ILE A 23 -8.034 -6.496 2.612 1.00 0.00 C ATOM 339 CD1 ILE A 23 -9.231 -4.123 3.967 1.00 0.00 C ATOM 0 H ILE A 23 -8.903 -6.862 6.529 1.00 0.00 H new ATOM 0 HA ILE A 23 -10.391 -6.568 3.928 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.431 -7.005 4.621 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -8.169 -4.909 5.676 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -7.140 -4.550 4.303 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.063 -6.083 2.340 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.090 -7.535 2.287 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.822 -5.921 2.126 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.143 -3.090 4.303 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.152 -4.159 2.880 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.197 -4.524 4.274 1.00 0.00 H new ATOM 351 N SER A 24 -9.751 -8.872 2.986 1.00 0.00 N ATOM 352 CA SER A 24 -9.783 -10.315 2.614 1.00 0.00 C ATOM 353 C SER A 24 -8.350 -10.872 2.566 1.00 0.00 C ATOM 354 O SER A 24 -7.415 -10.132 2.332 1.00 0.00 O ATOM 355 CB SER A 24 -10.427 -10.349 1.226 1.00 0.00 C ATOM 356 OG SER A 24 -11.762 -10.825 1.340 1.00 0.00 O ATOM 0 H SER A 24 -9.845 -8.225 2.203 1.00 0.00 H new ATOM 0 HA SER A 24 -10.337 -10.922 3.330 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.420 -9.352 0.785 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.853 -10.996 0.562 1.00 0.00 H new ATOM 0 HG SER A 24 -12.178 -10.847 0.453 1.00 0.00 H new ATOM 362 N PRO A 25 -8.211 -12.163 2.791 1.00 0.00 N ATOM 363 CA PRO A 25 -6.863 -12.786 2.766 1.00 0.00 C ATOM 364 C PRO A 25 -6.336 -12.849 1.332 1.00 0.00 C ATOM 365 O PRO A 25 -6.867 -13.562 0.500 1.00 0.00 O ATOM 366 CB PRO A 25 -7.103 -14.187 3.325 1.00 0.00 C ATOM 367 CG PRO A 25 -8.545 -14.471 3.049 1.00 0.00 C ATOM 368 CD PRO A 25 -9.266 -13.149 3.080 1.00 0.00 C ATOM 0 HA PRO A 25 -6.120 -12.230 3.338 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -6.457 -14.921 2.843 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -6.890 -14.228 4.393 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -8.665 -14.953 2.079 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -8.954 -15.151 3.796 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -10.063 -13.111 2.337 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.727 -12.968 4.051 1.00 0.00 H new ATOM 376 N GLY A 26 -5.302 -12.098 1.029 1.00 0.00 N ATOM 377 CA GLY A 26 -4.753 -12.104 -0.357 1.00 0.00 C ATOM 378 C GLY A 26 -5.663 -11.256 -1.242 1.00 0.00 C ATOM 379 O GLY A 26 -6.326 -11.754 -2.132 1.00 0.00 O ATOM 0 H GLY A 26 -4.818 -11.484 1.684 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.739 -11.705 -0.364 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.697 -13.124 -0.738 1.00 0.00 H new ATOM 383 N THR A 27 -5.706 -9.975 -0.986 1.00 0.00 N ATOM 384 CA THR A 27 -6.579 -9.071 -1.785 1.00 0.00 C ATOM 385 C THR A 27 -5.723 -8.088 -2.585 1.00 0.00 C ATOM 386 O THR A 27 -5.002 -7.286 -2.027 1.00 0.00 O ATOM 387 CB THR A 27 -7.430 -8.343 -0.730 1.00 0.00 C ATOM 388 OG1 THR A 27 -8.352 -9.261 -0.165 1.00 0.00 O ATOM 389 CG2 THR A 27 -8.201 -7.176 -1.362 1.00 0.00 C ATOM 0 H THR A 27 -5.169 -9.515 -0.251 1.00 0.00 H new ATOM 0 HA THR A 27 -7.195 -9.600 -2.512 1.00 0.00 H new ATOM 0 HB THR A 27 -6.769 -7.946 0.041 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.990 -9.612 0.675 1.00 0.00 H new ATOM 0 HG21 THR A 27 -8.796 -6.676 -0.597 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.496 -6.466 -1.795 1.00 0.00 H new ATOM 0 HG23 THR A 27 -8.860 -7.556 -2.143 1.00 0.00 H new ATOM 397 N LYS A 28 -5.814 -8.135 -3.889 1.00 0.00 N ATOM 398 CA LYS A 28 -5.022 -7.196 -4.734 1.00 0.00 C ATOM 399 C LYS A 28 -5.388 -5.748 -4.385 1.00 0.00 C ATOM 400 O LYS A 28 -6.541 -5.372 -4.442 1.00 0.00 O ATOM 401 CB LYS A 28 -5.423 -7.515 -6.178 1.00 0.00 C ATOM 402 CG LYS A 28 -4.480 -8.574 -6.752 1.00 0.00 C ATOM 403 CD LYS A 28 -4.971 -9.968 -6.354 1.00 0.00 C ATOM 404 CE LYS A 28 -4.085 -11.028 -7.010 1.00 0.00 C ATOM 405 NZ LYS A 28 -4.857 -12.297 -6.897 1.00 0.00 N ATOM 0 H LYS A 28 -6.405 -8.786 -4.405 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.949 -7.306 -4.580 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.452 -7.875 -6.209 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.383 -6.611 -6.785 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.438 -8.488 -7.838 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.468 -8.414 -6.381 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.946 -10.078 -5.270 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.007 -10.102 -6.664 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.880 -10.782 -8.052 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.122 -11.105 -6.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.314 -13.073 -7.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.031 -12.509 -5.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.766 -12.196 -7.392 1.00 0.00 H new ATOM 419 N PHE A 29 -4.421 -4.935 -4.015 1.00 0.00 N ATOM 420 CA PHE A 29 -4.722 -3.500 -3.657 1.00 0.00 C ATOM 421 C PHE A 29 -5.610 -2.837 -4.723 1.00 0.00 C ATOM 422 O PHE A 29 -6.376 -1.940 -4.430 1.00 0.00 O ATOM 423 CB PHE A 29 -3.352 -2.818 -3.608 1.00 0.00 C ATOM 424 CG PHE A 29 -3.507 -1.371 -3.196 1.00 0.00 C ATOM 425 CD1 PHE A 29 -3.871 -0.402 -4.142 1.00 0.00 C ATOM 426 CD2 PHE A 29 -3.284 -0.998 -1.867 1.00 0.00 C ATOM 427 CE1 PHE A 29 -4.011 0.938 -3.753 1.00 0.00 C ATOM 428 CE2 PHE A 29 -3.422 0.336 -1.482 1.00 0.00 C ATOM 429 CZ PHE A 29 -3.787 1.304 -2.423 1.00 0.00 C ATOM 0 H PHE A 29 -3.438 -5.199 -3.945 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.264 -3.422 -2.715 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.703 -3.338 -2.903 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -2.873 -2.877 -4.585 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -4.043 -0.687 -5.169 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.005 -1.744 -1.137 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.291 1.686 -4.480 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.247 0.622 -0.455 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.896 2.335 -2.122 1.00 0.00 H new ATOM 439 N GLU A 30 -5.514 -3.282 -5.950 1.00 0.00 N ATOM 440 CA GLU A 30 -6.358 -2.690 -7.034 1.00 0.00 C ATOM 441 C GLU A 30 -7.789 -3.242 -6.963 1.00 0.00 C ATOM 442 O GLU A 30 -8.714 -2.655 -7.493 1.00 0.00 O ATOM 443 CB GLU A 30 -5.680 -3.097 -8.349 1.00 0.00 C ATOM 444 CG GLU A 30 -5.596 -4.625 -8.455 1.00 0.00 C ATOM 445 CD GLU A 30 -5.721 -5.041 -9.921 1.00 0.00 C ATOM 446 OE1 GLU A 30 -6.825 -4.990 -10.438 1.00 0.00 O ATOM 447 OE2 GLU A 30 -4.711 -5.402 -10.502 1.00 0.00 O ATOM 0 H GLU A 30 -4.888 -4.030 -6.249 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.437 -1.607 -6.943 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.241 -2.698 -9.194 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.680 -2.667 -8.398 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.649 -4.977 -8.045 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.389 -5.085 -7.866 1.00 0.00 H new ATOM 454 N GLU A 31 -7.976 -4.367 -6.316 1.00 0.00 N ATOM 455 CA GLU A 31 -9.340 -4.965 -6.210 1.00 0.00 C ATOM 456 C GLU A 31 -10.050 -4.502 -4.929 1.00 0.00 C ATOM 457 O GLU A 31 -11.251 -4.651 -4.801 1.00 0.00 O ATOM 458 CB GLU A 31 -9.106 -6.475 -6.173 1.00 0.00 C ATOM 459 CG GLU A 31 -10.449 -7.204 -6.240 1.00 0.00 C ATOM 460 CD GLU A 31 -10.217 -8.715 -6.179 1.00 0.00 C ATOM 461 OE1 GLU A 31 -9.526 -9.224 -7.045 1.00 0.00 O ATOM 462 OE2 GLU A 31 -10.735 -9.337 -5.266 1.00 0.00 O ATOM 0 H GLU A 31 -7.237 -4.898 -5.855 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.978 -4.663 -7.041 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.475 -6.776 -7.009 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.577 -6.749 -5.260 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -11.086 -6.890 -5.413 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -10.970 -6.943 -7.161 1.00 0.00 H new ATOM 469 N LEU A 32 -9.330 -3.939 -3.979 1.00 0.00 N ATOM 470 CA LEU A 32 -9.988 -3.471 -2.712 1.00 0.00 C ATOM 471 C LEU A 32 -11.162 -2.526 -3.052 1.00 0.00 C ATOM 472 O LEU A 32 -11.250 -2.043 -4.163 1.00 0.00 O ATOM 473 CB LEU A 32 -8.891 -2.734 -1.928 1.00 0.00 C ATOM 474 CG LEU A 32 -8.280 -3.655 -0.859 1.00 0.00 C ATOM 475 CD1 LEU A 32 -7.183 -2.898 -0.111 1.00 0.00 C ATOM 476 CD2 LEU A 32 -9.348 -4.111 0.143 1.00 0.00 C ATOM 0 H LEU A 32 -8.323 -3.785 -4.027 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.401 -4.294 -2.128 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -8.113 -2.395 -2.612 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.309 -1.845 -1.455 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.865 -4.534 -1.353 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.746 -3.547 0.648 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.409 -2.590 -0.814 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -7.610 -2.016 0.367 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -8.892 -4.761 0.890 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -9.780 -3.240 0.636 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -10.132 -4.656 -0.383 1.00 0.00 H new ATOM 488 N PRO A 33 -12.049 -2.314 -2.104 1.00 0.00 N ATOM 489 CA PRO A 33 -13.223 -1.457 -2.344 1.00 0.00 C ATOM 490 C PRO A 33 -12.947 -0.019 -1.909 1.00 0.00 C ATOM 491 O PRO A 33 -11.817 0.363 -1.670 1.00 0.00 O ATOM 492 CB PRO A 33 -14.285 -2.091 -1.450 1.00 0.00 C ATOM 493 CG PRO A 33 -13.529 -2.806 -0.360 1.00 0.00 C ATOM 494 CD PRO A 33 -12.063 -2.825 -0.736 1.00 0.00 C ATOM 0 HA PRO A 33 -13.509 -1.400 -3.394 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -14.949 -1.333 -1.033 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -14.908 -2.785 -2.014 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -13.670 -2.300 0.595 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -13.904 -3.822 -0.241 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.471 -2.199 -0.069 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.649 -3.832 -0.680 1.00 0.00 H new ATOM 502 N ASP A 34 -13.980 0.775 -1.797 1.00 0.00 N ATOM 503 CA ASP A 34 -13.799 2.191 -1.368 1.00 0.00 C ATOM 504 C ASP A 34 -13.645 2.261 0.153 1.00 0.00 C ATOM 505 O ASP A 34 -13.736 1.266 0.844 1.00 0.00 O ATOM 506 CB ASP A 34 -15.071 2.920 -1.826 1.00 0.00 C ATOM 507 CG ASP A 34 -16.317 2.314 -1.157 1.00 0.00 C ATOM 508 OD1 ASP A 34 -16.210 1.237 -0.592 1.00 0.00 O ATOM 509 OD2 ASP A 34 -17.359 2.944 -1.224 1.00 0.00 O ATOM 0 H ASP A 34 -14.944 0.501 -1.985 1.00 0.00 H new ATOM 0 HA ASP A 34 -12.905 2.643 -1.797 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -14.998 3.979 -1.578 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -15.165 2.852 -2.910 1.00 0.00 H new ATOM 514 N ASP A 35 -13.404 3.439 0.679 1.00 0.00 N ATOM 515 CA ASP A 35 -13.230 3.621 2.164 1.00 0.00 C ATOM 516 C ASP A 35 -11.941 2.951 2.678 1.00 0.00 C ATOM 517 O ASP A 35 -11.674 2.967 3.865 1.00 0.00 O ATOM 518 CB ASP A 35 -14.466 2.999 2.831 1.00 0.00 C ATOM 519 CG ASP A 35 -14.649 3.596 4.227 1.00 0.00 C ATOM 520 OD1 ASP A 35 -14.009 3.111 5.146 1.00 0.00 O ATOM 521 OD2 ASP A 35 -15.424 4.529 4.355 1.00 0.00 O ATOM 0 H ASP A 35 -13.318 4.298 0.136 1.00 0.00 H new ATOM 0 HA ASP A 35 -13.138 4.680 2.405 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -15.352 3.187 2.225 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -14.350 1.917 2.899 1.00 0.00 H new ATOM 526 N TRP A 36 -11.130 2.380 1.811 1.00 0.00 N ATOM 527 CA TRP A 36 -9.864 1.743 2.277 1.00 0.00 C ATOM 528 C TRP A 36 -8.705 2.726 2.098 1.00 0.00 C ATOM 529 O TRP A 36 -8.487 3.237 1.019 1.00 0.00 O ATOM 530 CB TRP A 36 -9.676 0.517 1.377 1.00 0.00 C ATOM 531 CG TRP A 36 -8.533 -0.308 1.884 1.00 0.00 C ATOM 532 CD1 TRP A 36 -8.656 -1.483 2.546 1.00 0.00 C ATOM 533 CD2 TRP A 36 -7.102 -0.048 1.780 1.00 0.00 C ATOM 534 NE1 TRP A 36 -7.395 -1.953 2.860 1.00 0.00 N ATOM 535 CE2 TRP A 36 -6.405 -1.107 2.409 1.00 0.00 C ATOM 536 CE3 TRP A 36 -6.348 0.991 1.208 1.00 0.00 C ATOM 537 CZ2 TRP A 36 -5.013 -1.132 2.469 1.00 0.00 C ATOM 538 CZ3 TRP A 36 -4.949 0.968 1.267 1.00 0.00 C ATOM 539 CH2 TRP A 36 -4.282 -0.090 1.896 1.00 0.00 C ATOM 0 H TRP A 36 -11.295 2.331 0.806 1.00 0.00 H new ATOM 0 HA TRP A 36 -9.897 1.464 3.330 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -10.589 -0.079 1.361 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -9.483 0.832 0.351 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -9.587 -1.973 2.789 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -7.218 -2.822 3.365 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -6.851 1.813 0.720 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.504 -1.951 2.955 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -4.380 1.772 0.824 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -3.203 -0.100 1.938 1.00 0.00 H new ATOM 550 N VAL A 37 -7.968 2.993 3.148 1.00 0.00 N ATOM 551 CA VAL A 37 -6.810 3.948 3.050 1.00 0.00 C ATOM 552 C VAL A 37 -6.006 3.934 4.356 1.00 0.00 C ATOM 553 O VAL A 37 -4.977 3.291 4.450 1.00 0.00 O ATOM 554 CB VAL A 37 -7.372 5.372 2.789 1.00 0.00 C ATOM 555 CG1 VAL A 37 -7.348 5.673 1.286 1.00 0.00 C ATOM 556 CG2 VAL A 37 -8.809 5.531 3.323 1.00 0.00 C ATOM 0 H VAL A 37 -8.116 2.591 4.074 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.149 3.651 2.236 1.00 0.00 H new ATOM 0 HB VAL A 37 -6.737 6.079 3.322 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -7.743 6.673 1.109 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -6.323 5.618 0.920 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -7.961 4.942 0.759 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -9.163 6.542 3.119 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -9.462 4.811 2.830 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -8.819 5.353 4.398 1.00 0.00 H new ATOM 687 N GLU A 47 -3.835 6.667 -5.087 1.00 0.00 N ATOM 688 CA GLU A 47 -2.809 7.560 -4.476 1.00 0.00 C ATOM 689 C GLU A 47 -1.711 6.721 -3.814 1.00 0.00 C ATOM 690 O GLU A 47 -1.082 7.146 -2.864 1.00 0.00 O ATOM 691 CB GLU A 47 -3.568 8.378 -3.429 1.00 0.00 C ATOM 692 CG GLU A 47 -2.738 9.600 -3.029 1.00 0.00 C ATOM 693 CD GLU A 47 -3.380 10.280 -1.817 1.00 0.00 C ATOM 694 OE1 GLU A 47 -3.292 9.724 -0.735 1.00 0.00 O ATOM 695 OE2 GLU A 47 -3.949 11.345 -1.993 1.00 0.00 O ATOM 0 HA GLU A 47 -2.321 8.198 -5.213 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.531 8.695 -3.829 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -3.774 7.764 -2.553 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -1.718 9.298 -2.792 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -2.677 10.300 -3.862 1.00 0.00 H new ATOM 702 N PHE A 48 -1.482 5.530 -4.311 1.00 0.00 N ATOM 703 CA PHE A 48 -0.428 4.656 -3.713 1.00 0.00 C ATOM 704 C PHE A 48 0.671 4.359 -4.741 1.00 0.00 C ATOM 705 O PHE A 48 0.721 4.953 -5.802 1.00 0.00 O ATOM 706 CB PHE A 48 -1.143 3.358 -3.328 1.00 0.00 C ATOM 707 CG PHE A 48 -1.712 3.475 -1.940 1.00 0.00 C ATOM 708 CD1 PHE A 48 -2.673 4.447 -1.640 1.00 0.00 C ATOM 709 CD2 PHE A 48 -1.276 2.595 -0.951 1.00 0.00 C ATOM 710 CE1 PHE A 48 -3.192 4.537 -0.342 1.00 0.00 C ATOM 711 CE2 PHE A 48 -1.786 2.682 0.336 1.00 0.00 C ATOM 712 CZ PHE A 48 -2.745 3.653 0.649 1.00 0.00 C ATOM 0 H PHE A 48 -1.980 5.126 -5.105 1.00 0.00 H new ATOM 0 HA PHE A 48 0.049 5.133 -2.857 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -1.941 3.148 -4.040 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.446 2.522 -3.375 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -3.014 5.126 -2.407 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.538 1.843 -1.188 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -3.934 5.285 -0.106 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.442 1.999 1.099 1.00 0.00 H new ATOM 0 HZ PHE A 48 -3.139 3.720 1.652 1.00 0.00 H new ATOM 722 N GLU A 49 1.541 3.432 -4.430 1.00 0.00 N ATOM 723 CA GLU A 49 2.633 3.065 -5.364 1.00 0.00 C ATOM 724 C GLU A 49 3.158 1.670 -5.011 1.00 0.00 C ATOM 725 O GLU A 49 3.568 1.422 -3.892 1.00 0.00 O ATOM 726 CB GLU A 49 3.716 4.124 -5.158 1.00 0.00 C ATOM 727 CG GLU A 49 4.571 4.235 -6.422 1.00 0.00 C ATOM 728 CD GLU A 49 4.025 5.354 -7.311 1.00 0.00 C ATOM 729 OE1 GLU A 49 4.165 6.506 -6.932 1.00 0.00 O ATOM 730 OE2 GLU A 49 3.478 5.041 -8.355 1.00 0.00 O ATOM 0 H GLU A 49 1.536 2.910 -3.554 1.00 0.00 H new ATOM 0 HA GLU A 49 2.304 3.034 -6.403 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.259 5.087 -4.930 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.341 3.858 -4.306 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.608 4.441 -6.156 1.00 0.00 H new ATOM 0 HG3 GLU A 49 4.563 3.289 -6.964 1.00 0.00 H new ATOM 737 N LYS A 50 3.135 0.756 -5.949 1.00 0.00 N ATOM 738 CA LYS A 50 3.621 -0.632 -5.663 1.00 0.00 C ATOM 739 C LYS A 50 5.074 -0.604 -5.180 1.00 0.00 C ATOM 740 O LYS A 50 5.691 0.441 -5.102 1.00 0.00 O ATOM 741 CB LYS A 50 3.517 -1.386 -6.991 1.00 0.00 C ATOM 742 CG LYS A 50 2.066 -1.387 -7.474 1.00 0.00 C ATOM 743 CD LYS A 50 1.847 -2.574 -8.414 1.00 0.00 C ATOM 744 CE LYS A 50 1.433 -3.803 -7.601 1.00 0.00 C ATOM 745 NZ LYS A 50 1.479 -4.936 -8.567 1.00 0.00 N ATOM 0 H LYS A 50 2.801 0.910 -6.900 1.00 0.00 H new ATOM 0 HA LYS A 50 3.034 -1.109 -4.879 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.158 -0.917 -7.737 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.869 -2.410 -6.867 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.388 -1.452 -6.623 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.842 -0.453 -7.990 1.00 0.00 H new ATOM 0 HD2 LYS A 50 1.076 -2.333 -9.146 1.00 0.00 H new ATOM 0 HD3 LYS A 50 2.761 -2.784 -8.970 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.111 -3.970 -6.764 1.00 0.00 H new ATOM 0 HE3 LYS A 50 0.434 -3.681 -7.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.207 -5.816 -8.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 0.818 -4.752 -9.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 2.444 -5.032 -8.944 1.00 0.00 H new ATOM 759 N LEU A 51 5.617 -1.748 -4.856 1.00 0.00 N ATOM 760 CA LEU A 51 7.031 -1.805 -4.376 1.00 0.00 C ATOM 761 C LEU A 51 7.975 -2.124 -5.539 1.00 0.00 C ATOM 762 O LEU A 51 9.140 -1.777 -5.515 1.00 0.00 O ATOM 763 CB LEU A 51 7.054 -2.931 -3.341 1.00 0.00 C ATOM 764 CG LEU A 51 8.390 -2.914 -2.599 1.00 0.00 C ATOM 765 CD1 LEU A 51 8.176 -3.357 -1.149 1.00 0.00 C ATOM 766 CD2 LEU A 51 9.365 -3.874 -3.284 1.00 0.00 C ATOM 0 H LEU A 51 5.141 -2.649 -4.903 1.00 0.00 H new ATOM 0 HA LEU A 51 7.361 -0.856 -3.953 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.232 -2.808 -2.635 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.911 -3.894 -3.832 1.00 0.00 H new ATOM 0 HG LEU A 51 8.800 -1.904 -2.614 1.00 0.00 H new ATOM 0 HD11 LEU A 51 9.129 -3.345 -0.620 1.00 0.00 H new ATOM 0 HD12 LEU A 51 7.481 -2.675 -0.659 1.00 0.00 H new ATOM 0 HD13 LEU A 51 7.766 -4.367 -1.134 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.318 -3.863 -2.756 1.00 0.00 H new ATOM 0 HD22 LEU A 51 8.953 -4.883 -3.268 1.00 0.00 H new ATOM 0 HD23 LEU A 51 9.519 -3.561 -4.317 1.00 0.00 H new ATOM 778 N GLU A 52 7.479 -2.788 -6.556 1.00 0.00 N ATOM 779 CA GLU A 52 8.338 -3.143 -7.729 1.00 0.00 C ATOM 780 C GLU A 52 9.054 -1.903 -8.283 1.00 0.00 C ATOM 781 O GLU A 52 8.877 -0.804 -7.793 1.00 0.00 O ATOM 782 CB GLU A 52 7.376 -3.720 -8.777 1.00 0.00 C ATOM 783 CG GLU A 52 6.304 -2.683 -9.134 1.00 0.00 C ATOM 784 CD GLU A 52 5.395 -3.245 -10.229 1.00 0.00 C ATOM 785 OE1 GLU A 52 4.717 -4.225 -9.964 1.00 0.00 O ATOM 786 OE2 GLU A 52 5.390 -2.686 -11.314 1.00 0.00 O ATOM 0 H GLU A 52 6.510 -3.101 -6.624 1.00 0.00 H new ATOM 0 HA GLU A 52 9.118 -3.853 -7.453 1.00 0.00 H new ATOM 0 HB2 GLU A 52 7.929 -4.006 -9.672 1.00 0.00 H new ATOM 0 HB3 GLU A 52 6.905 -4.624 -8.391 1.00 0.00 H new ATOM 0 HG2 GLU A 52 5.716 -2.433 -8.251 1.00 0.00 H new ATOM 0 HG3 GLU A 52 6.774 -1.761 -9.475 1.00 0.00 H new