USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot -50:sc= 1.11 USER MOD Single : A 10 TYR OH : rot 120:sc= -0.227 USER MOD Single : A 12 TYR OH : rot -154:sc= 0.15 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 96:sc= -0.958 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 4.169 -8.874 -3.186 1.00 0.00 N ATOM 2 CA ALA A 1 3.544 -7.671 -3.805 1.00 0.00 C ATOM 3 C ALA A 1 3.016 -6.731 -2.717 1.00 0.00 C ATOM 4 O ALA A 1 2.058 -7.039 -2.032 1.00 0.00 O ATOM 5 CB ALA A 1 2.390 -8.215 -4.649 1.00 0.00 C ATOM 0 H1 ALA A 1 4.524 -9.504 -3.933 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.959 -8.580 -2.577 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.461 -9.378 -2.615 1.00 0.00 H new ATOM 0 HA ALA A 1 4.253 -7.098 -4.403 1.00 0.00 H new ATOM 0 HB1 ALA A 1 1.877 -7.388 -5.140 1.00 0.00 H new ATOM 0 HB2 ALA A 1 2.781 -8.898 -5.403 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.689 -8.747 -4.006 1.00 0.00 H new ATOM 13 N LYS A 2 3.635 -5.589 -2.556 1.00 0.00 N ATOM 14 CA LYS A 2 3.175 -4.624 -1.513 1.00 0.00 C ATOM 15 C LYS A 2 2.783 -3.291 -2.156 1.00 0.00 C ATOM 16 O LYS A 2 2.926 -3.101 -3.349 1.00 0.00 O ATOM 17 CB LYS A 2 4.374 -4.438 -0.584 1.00 0.00 C ATOM 18 CG LYS A 2 4.461 -5.621 0.382 1.00 0.00 C ATOM 19 CD LYS A 2 5.761 -5.532 1.183 1.00 0.00 C ATOM 20 CE LYS A 2 5.984 -6.842 1.941 1.00 0.00 C ATOM 21 NZ LYS A 2 7.132 -6.571 2.851 1.00 0.00 N ATOM 0 H LYS A 2 4.440 -5.283 -3.103 1.00 0.00 H new ATOM 0 HA LYS A 2 2.298 -4.987 -0.978 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.291 -4.364 -1.168 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.274 -3.507 -0.027 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.605 -5.617 1.057 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.426 -6.559 -0.172 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.600 -5.339 0.514 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.713 -4.698 1.883 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.095 -7.129 2.502 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.207 -7.661 1.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.345 -7.425 3.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.966 -6.307 2.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.888 -5.792 3.495 1.00 0.00 H new ATOM 35 N TRP A 3 2.287 -2.370 -1.370 1.00 0.00 N ATOM 36 CA TRP A 3 1.877 -1.042 -1.923 1.00 0.00 C ATOM 37 C TRP A 3 2.252 0.061 -0.930 1.00 0.00 C ATOM 38 O TRP A 3 1.673 0.165 0.134 1.00 0.00 O ATOM 39 CB TRP A 3 0.357 -1.132 -2.074 1.00 0.00 C ATOM 40 CG TRP A 3 0.014 -1.735 -3.396 1.00 0.00 C ATOM 41 CD1 TRP A 3 0.163 -3.038 -3.726 1.00 0.00 C ATOM 42 CD2 TRP A 3 -0.543 -1.079 -4.564 1.00 0.00 C ATOM 43 NE1 TRP A 3 -0.247 -3.215 -5.036 1.00 0.00 N ATOM 44 CE2 TRP A 3 -0.696 -2.033 -5.593 1.00 0.00 C ATOM 45 CE3 TRP A 3 -0.918 0.243 -4.822 1.00 0.00 C ATOM 46 CZ2 TRP A 3 -1.206 -1.682 -6.843 1.00 0.00 C ATOM 47 CZ3 TRP A 3 -1.436 0.606 -6.076 1.00 0.00 C ATOM 48 CH2 TRP A 3 -1.579 -0.356 -7.087 1.00 0.00 C ATOM 0 H TRP A 3 2.148 -2.480 -0.366 1.00 0.00 H new ATOM 0 HA TRP A 3 2.365 -0.809 -2.869 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -0.062 -1.736 -1.269 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.085 -0.139 -1.991 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.540 -3.813 -3.075 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -0.221 -4.107 -5.529 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.808 0.991 -4.051 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.312 -2.428 -7.616 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -1.725 1.630 -6.263 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.976 -0.074 -8.051 1.00 0.00 H new ATOM 59 N VAL A 4 3.226 0.874 -1.261 1.00 0.00 N ATOM 60 CA VAL A 4 3.649 1.954 -0.318 1.00 0.00 C ATOM 61 C VAL A 4 2.772 3.200 -0.462 1.00 0.00 C ATOM 62 O VAL A 4 2.248 3.497 -1.518 1.00 0.00 O ATOM 63 CB VAL A 4 5.111 2.265 -0.674 1.00 0.00 C ATOM 64 CG1 VAL A 4 5.208 2.739 -2.129 1.00 0.00 C ATOM 65 CG2 VAL A 4 5.654 3.359 0.258 1.00 0.00 C ATOM 0 H VAL A 4 3.744 0.836 -2.139 1.00 0.00 H new ATOM 0 HA VAL A 4 3.545 1.635 0.719 1.00 0.00 H new ATOM 0 HB VAL A 4 5.703 1.358 -0.552 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.248 2.957 -2.372 1.00 0.00 H new ATOM 0 HG12 VAL A 4 4.837 1.957 -2.792 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.608 3.640 -2.259 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.691 3.575 0.000 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.056 4.263 0.145 1.00 0.00 H new ATOM 0 HG23 VAL A 4 5.601 3.016 1.291 1.00 0.00 H new ATOM 75 N LEU A 5 2.622 3.925 0.613 1.00 0.00 N ATOM 76 CA LEU A 5 1.797 5.161 0.600 1.00 0.00 C ATOM 77 C LEU A 5 2.707 6.384 0.772 1.00 0.00 C ATOM 78 O LEU A 5 3.367 6.535 1.783 1.00 0.00 O ATOM 79 CB LEU A 5 0.864 5.004 1.808 1.00 0.00 C ATOM 80 CG LEU A 5 -0.585 5.248 1.396 1.00 0.00 C ATOM 81 CD1 LEU A 5 -1.485 5.063 2.617 1.00 0.00 C ATOM 82 CD2 LEU A 5 -0.743 6.674 0.861 1.00 0.00 C ATOM 0 H LEU A 5 3.045 3.706 1.515 1.00 0.00 H new ATOM 0 HA LEU A 5 1.244 5.301 -0.329 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.966 4.003 2.227 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.150 5.707 2.590 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.865 4.542 0.614 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.523 5.235 2.333 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.377 4.048 2.998 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.198 5.774 3.392 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.780 6.840 0.569 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.466 7.387 1.638 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.096 6.811 -0.005 1.00 0.00 H new ATOM 94 N LYS A 6 2.749 7.249 -0.208 1.00 0.00 N ATOM 95 CA LYS A 6 3.624 8.463 -0.108 1.00 0.00 C ATOM 96 C LYS A 6 3.262 9.307 1.122 1.00 0.00 C ATOM 97 O LYS A 6 4.049 10.118 1.574 1.00 0.00 O ATOM 98 CB LYS A 6 3.357 9.255 -1.388 1.00 0.00 C ATOM 99 CG LYS A 6 4.003 8.538 -2.575 1.00 0.00 C ATOM 100 CD LYS A 6 5.509 8.807 -2.577 1.00 0.00 C ATOM 101 CE LYS A 6 6.183 7.927 -3.632 1.00 0.00 C ATOM 102 NZ LYS A 6 7.595 8.399 -3.680 1.00 0.00 N ATOM 0 H LYS A 6 2.217 7.170 -1.074 1.00 0.00 H new ATOM 0 HA LYS A 6 4.674 8.190 0.000 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.284 9.354 -1.550 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.760 10.263 -1.295 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.815 7.466 -2.512 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.560 8.885 -3.508 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.701 9.859 -2.789 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.928 8.598 -1.593 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.128 6.873 -3.361 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.698 8.032 -4.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.123 7.843 -4.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.616 9.404 -3.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.033 8.280 -2.744 1.00 0.00 H new ATOM 116 N ILE A 7 2.078 9.134 1.658 1.00 0.00 N ATOM 117 CA ILE A 7 1.668 9.939 2.852 1.00 0.00 C ATOM 118 C ILE A 7 2.602 9.664 4.041 1.00 0.00 C ATOM 119 O ILE A 7 3.079 10.585 4.679 1.00 0.00 O ATOM 120 CB ILE A 7 0.228 9.497 3.163 1.00 0.00 C ATOM 121 CG1 ILE A 7 -0.686 9.841 1.974 1.00 0.00 C ATOM 122 CG2 ILE A 7 -0.282 10.208 4.423 1.00 0.00 C ATOM 123 CD1 ILE A 7 -0.679 11.353 1.713 1.00 0.00 C ATOM 0 H ILE A 7 1.379 8.472 1.321 1.00 0.00 H new ATOM 0 HA ILE A 7 1.726 11.011 2.662 1.00 0.00 H new ATOM 0 HB ILE A 7 0.217 8.420 3.333 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.350 9.310 1.083 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.703 9.506 2.180 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.302 9.888 4.634 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.359 9.956 5.268 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.266 11.286 4.264 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.330 11.580 0.869 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.038 11.877 2.599 1.00 0.00 H new ATOM 0 HD13 ILE A 7 0.336 11.678 1.485 1.00 0.00 H new ATOM 135 N THR A 8 2.859 8.414 4.352 1.00 0.00 N ATOM 136 CA THR A 8 3.756 8.108 5.513 1.00 0.00 C ATOM 137 C THR A 8 4.504 6.783 5.311 1.00 0.00 C ATOM 138 O THR A 8 4.826 6.098 6.264 1.00 0.00 O ATOM 139 CB THR A 8 2.822 8.018 6.726 1.00 0.00 C ATOM 140 OG1 THR A 8 3.587 7.720 7.886 1.00 0.00 O ATOM 141 CG2 THR A 8 1.780 6.917 6.506 1.00 0.00 C ATOM 0 H THR A 8 2.491 7.601 3.858 1.00 0.00 H new ATOM 0 HA THR A 8 4.523 8.873 5.636 1.00 0.00 H new ATOM 0 HB THR A 8 2.310 8.971 6.856 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.166 6.950 7.707 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.121 6.861 7.373 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.192 7.145 5.617 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.285 5.960 6.371 1.00 0.00 H new ATOM 149 N GLY A 9 4.794 6.423 4.086 1.00 0.00 N ATOM 150 CA GLY A 9 5.531 5.149 3.831 1.00 0.00 C ATOM 151 C GLY A 9 4.683 3.940 4.247 1.00 0.00 C ATOM 152 O GLY A 9 5.188 2.840 4.365 1.00 0.00 O ATOM 0 H GLY A 9 4.552 6.957 3.251 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.785 5.075 2.774 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.470 5.149 4.385 1.00 0.00 H new ATOM 156 N TYR A 10 3.398 4.123 4.456 1.00 0.00 N ATOM 157 CA TYR A 10 2.525 2.967 4.846 1.00 0.00 C ATOM 158 C TYR A 10 2.584 1.903 3.735 1.00 0.00 C ATOM 159 O TYR A 10 2.582 2.228 2.566 1.00 0.00 O ATOM 160 CB TYR A 10 1.117 3.578 4.998 1.00 0.00 C ATOM 161 CG TYR A 10 0.053 2.502 5.001 1.00 0.00 C ATOM 162 CD1 TYR A 10 -0.430 2.009 3.786 1.00 0.00 C ATOM 163 CD2 TYR A 10 -0.445 2.002 6.209 1.00 0.00 C ATOM 164 CE1 TYR A 10 -1.411 1.016 3.773 1.00 0.00 C ATOM 165 CE2 TYR A 10 -1.428 1.007 6.199 1.00 0.00 C ATOM 166 CZ TYR A 10 -1.912 0.513 4.981 1.00 0.00 C ATOM 167 OH TYR A 10 -2.881 -0.468 4.972 1.00 0.00 O ATOM 0 H TYR A 10 2.918 5.019 4.374 1.00 0.00 H new ATOM 0 HA TYR A 10 2.830 2.471 5.767 1.00 0.00 H new ATOM 0 HB2 TYR A 10 1.063 4.149 5.925 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.930 4.276 4.182 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.044 2.397 2.855 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.071 2.384 7.148 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.783 0.636 2.833 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.814 0.620 7.130 1.00 0.00 H new ATOM 0 HH TYR A 10 -2.544 -1.265 5.432 1.00 0.00 H new ATOM 177 N ILE A 11 2.660 0.643 4.094 1.00 0.00 N ATOM 178 CA ILE A 11 2.751 -0.426 3.047 1.00 0.00 C ATOM 179 C ILE A 11 1.596 -1.427 3.160 1.00 0.00 C ATOM 180 O ILE A 11 1.520 -2.184 4.111 1.00 0.00 O ATOM 181 CB ILE A 11 4.076 -1.160 3.316 1.00 0.00 C ATOM 182 CG1 ILE A 11 5.246 -0.165 3.429 1.00 0.00 C ATOM 183 CG2 ILE A 11 4.351 -2.146 2.179 1.00 0.00 C ATOM 184 CD1 ILE A 11 5.368 0.664 2.149 1.00 0.00 C ATOM 0 H ILE A 11 2.663 0.310 5.058 1.00 0.00 H new ATOM 0 HA ILE A 11 2.702 0.013 2.051 1.00 0.00 H new ATOM 0 HB ILE A 11 3.988 -1.696 4.261 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.090 0.494 4.283 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.175 -0.706 3.609 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.290 -2.667 2.368 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.539 -2.871 2.122 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.421 -1.604 1.236 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.200 1.362 2.246 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.547 0.002 1.302 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.445 1.220 1.986 1.00 0.00 H new ATOM 196 N TYR A 12 0.729 -1.473 2.176 1.00 0.00 N ATOM 197 CA TYR A 12 -0.381 -2.472 2.212 1.00 0.00 C ATOM 198 C TYR A 12 0.185 -3.811 1.731 1.00 0.00 C ATOM 199 O TYR A 12 0.530 -3.961 0.572 1.00 0.00 O ATOM 200 CB TYR A 12 -1.470 -1.934 1.256 1.00 0.00 C ATOM 201 CG TYR A 12 -2.488 -3.019 0.923 1.00 0.00 C ATOM 202 CD1 TYR A 12 -3.533 -3.295 1.815 1.00 0.00 C ATOM 203 CD2 TYR A 12 -2.382 -3.746 -0.277 1.00 0.00 C ATOM 204 CE1 TYR A 12 -4.471 -4.291 1.508 1.00 0.00 C ATOM 205 CE2 TYR A 12 -3.324 -4.743 -0.577 1.00 0.00 C ATOM 206 CZ TYR A 12 -4.366 -5.012 0.318 1.00 0.00 C ATOM 207 OH TYR A 12 -5.295 -5.990 0.028 1.00 0.00 O ATOM 0 H TYR A 12 0.743 -0.866 1.356 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.805 -2.620 3.205 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.975 -1.085 1.716 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.007 -1.571 0.339 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.616 -2.741 2.738 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.577 -3.537 -0.966 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.278 -4.501 2.195 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.245 -5.302 -1.498 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.895 -6.653 -0.573 1.00 0.00 H new ATOM 217 N ASP A 13 0.292 -4.772 2.606 1.00 0.00 N ATOM 218 CA ASP A 13 0.846 -6.093 2.195 1.00 0.00 C ATOM 219 C ASP A 13 -0.240 -6.891 1.482 1.00 0.00 C ATOM 220 O ASP A 13 -0.944 -7.677 2.082 1.00 0.00 O ATOM 221 CB ASP A 13 1.264 -6.778 3.497 1.00 0.00 C ATOM 222 CG ASP A 13 2.026 -8.066 3.179 1.00 0.00 C ATOM 223 OD1 ASP A 13 1.706 -8.693 2.183 1.00 0.00 O ATOM 224 OD2 ASP A 13 2.919 -8.405 3.939 1.00 0.00 O ATOM 0 H ASP A 13 0.020 -4.700 3.587 1.00 0.00 H new ATOM 0 HA ASP A 13 1.689 -6.005 1.509 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.891 -6.109 4.086 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.384 -7.004 4.100 1.00 0.00 H new ATOM 229 N GLU A 14 -0.382 -6.679 0.197 1.00 0.00 N ATOM 230 CA GLU A 14 -1.430 -7.405 -0.590 1.00 0.00 C ATOM 231 C GLU A 14 -1.350 -8.917 -0.360 1.00 0.00 C ATOM 232 O GLU A 14 -2.328 -9.621 -0.524 1.00 0.00 O ATOM 233 CB GLU A 14 -1.143 -7.056 -2.053 1.00 0.00 C ATOM 234 CG GLU A 14 -2.257 -7.606 -2.932 1.00 0.00 C ATOM 235 CD GLU A 14 -1.681 -8.029 -4.286 1.00 0.00 C ATOM 236 OE1 GLU A 14 -1.167 -7.171 -4.983 1.00 0.00 O ATOM 237 OE2 GLU A 14 -1.764 -9.205 -4.601 1.00 0.00 O ATOM 0 H GLU A 14 0.187 -6.029 -0.346 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.436 -7.111 -0.290 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.070 -5.975 -2.173 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.184 -7.476 -2.357 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.731 -8.458 -2.445 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.029 -6.850 -3.074 1.00 0.00 H new ATOM 244 N ASP A 15 -0.208 -9.420 0.041 1.00 0.00 N ATOM 245 CA ASP A 15 -0.092 -10.886 0.306 1.00 0.00 C ATOM 246 C ASP A 15 -1.005 -11.253 1.480 1.00 0.00 C ATOM 247 O ASP A 15 -1.521 -12.351 1.564 1.00 0.00 O ATOM 248 CB ASP A 15 1.376 -11.122 0.669 1.00 0.00 C ATOM 249 CG ASP A 15 1.730 -12.591 0.432 1.00 0.00 C ATOM 250 OD1 ASP A 15 1.399 -13.405 1.278 1.00 0.00 O ATOM 251 OD2 ASP A 15 2.327 -12.878 -0.593 1.00 0.00 O ATOM 0 H ASP A 15 0.644 -8.881 0.195 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.388 -11.494 -0.549 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.018 -10.480 0.066 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.551 -10.858 1.712 1.00 0.00 H new ATOM 256 N ALA A 16 -1.210 -10.324 2.383 1.00 0.00 N ATOM 257 CA ALA A 16 -2.092 -10.583 3.558 1.00 0.00 C ATOM 258 C ALA A 16 -3.342 -9.699 3.484 1.00 0.00 C ATOM 259 O ALA A 16 -4.392 -10.053 3.984 1.00 0.00 O ATOM 260 CB ALA A 16 -1.245 -10.202 4.771 1.00 0.00 C ATOM 0 H ALA A 16 -0.799 -9.391 2.353 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.434 -11.617 3.601 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.821 -10.363 5.682 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.347 -10.819 4.796 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.962 -9.152 4.702 1.00 0.00 H new ATOM 266 N GLY A 17 -3.230 -8.550 2.867 1.00 0.00 N ATOM 267 CA GLY A 17 -4.399 -7.631 2.757 1.00 0.00 C ATOM 268 C GLY A 17 -4.302 -6.545 3.828 1.00 0.00 C ATOM 269 O GLY A 17 -3.544 -5.603 3.700 1.00 0.00 O ATOM 0 H GLY A 17 -2.373 -8.209 2.433 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.425 -7.177 1.766 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.327 -8.191 2.876 1.00 0.00 H new ATOM 273 N ASP A 18 -5.062 -6.671 4.886 1.00 0.00 N ATOM 274 CA ASP A 18 -5.025 -5.645 5.972 1.00 0.00 C ATOM 275 C ASP A 18 -5.889 -6.103 7.156 1.00 0.00 C ATOM 276 O ASP A 18 -7.058 -5.778 7.225 1.00 0.00 O ATOM 277 CB ASP A 18 -5.604 -4.366 5.351 1.00 0.00 C ATOM 278 CG ASP A 18 -4.778 -3.158 5.798 1.00 0.00 C ATOM 279 OD1 ASP A 18 -3.569 -3.293 5.894 1.00 0.00 O ATOM 280 OD2 ASP A 18 -5.369 -2.117 6.037 1.00 0.00 O ATOM 0 H ASP A 18 -5.709 -7.443 5.045 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.015 -5.486 6.349 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.596 -4.442 4.264 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -6.643 -4.241 5.654 1.00 0.00 H new ATOM 285 N PRO A 19 -5.289 -6.841 8.061 1.00 0.00 N ATOM 286 CA PRO A 19 -6.035 -7.326 9.250 1.00 0.00 C ATOM 287 C PRO A 19 -6.447 -6.147 10.142 1.00 0.00 C ATOM 288 O PRO A 19 -7.348 -6.262 10.951 1.00 0.00 O ATOM 289 CB PRO A 19 -5.037 -8.246 9.952 1.00 0.00 C ATOM 290 CG PRO A 19 -3.698 -7.773 9.492 1.00 0.00 C ATOM 291 CD PRO A 19 -3.887 -7.287 8.080 1.00 0.00 C ATOM 0 HA PRO A 19 -6.962 -7.841 8.999 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -5.130 -8.178 11.036 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.203 -9.289 9.683 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.326 -6.973 10.133 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -2.966 -8.579 9.531 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.203 -6.473 7.840 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.707 -8.080 7.354 1.00 0.00 H new ATOM 299 N ASP A 20 -5.806 -5.011 9.987 1.00 0.00 N ATOM 300 CA ASP A 20 -6.175 -3.822 10.812 1.00 0.00 C ATOM 301 C ASP A 20 -7.466 -3.200 10.268 1.00 0.00 C ATOM 302 O ASP A 20 -8.245 -2.623 11.002 1.00 0.00 O ATOM 303 CB ASP A 20 -5.005 -2.848 10.664 1.00 0.00 C ATOM 304 CG ASP A 20 -5.244 -1.621 11.546 1.00 0.00 C ATOM 305 OD1 ASP A 20 -5.672 -1.802 12.673 1.00 0.00 O ATOM 306 OD2 ASP A 20 -4.995 -0.522 11.078 1.00 0.00 O ATOM 0 H ASP A 20 -5.045 -4.859 9.325 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.352 -4.078 11.857 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.073 -3.337 10.949 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.901 -2.545 9.622 1.00 0.00 H new ATOM 311 N ASN A 21 -7.695 -3.323 8.983 1.00 0.00 N ATOM 312 CA ASN A 21 -8.935 -2.751 8.376 1.00 0.00 C ATOM 313 C ASN A 21 -9.978 -3.855 8.134 1.00 0.00 C ATOM 314 O ASN A 21 -10.958 -3.641 7.446 1.00 0.00 O ATOM 315 CB ASN A 21 -8.480 -2.136 7.039 1.00 0.00 C ATOM 316 CG ASN A 21 -8.654 -0.614 7.084 1.00 0.00 C ATOM 317 OD1 ASN A 21 -9.663 -0.094 6.649 1.00 0.00 O ATOM 318 ND2 ASN A 21 -7.707 0.124 7.596 1.00 0.00 N ATOM 0 H ASN A 21 -7.074 -3.797 8.327 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.405 -2.014 9.027 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.436 -2.387 6.849 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.063 -2.554 6.218 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.813 1.138 7.631 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.861 -0.313 7.961 1.00 0.00 H new ATOM 325 N GLY A 22 -9.778 -5.037 8.685 1.00 0.00 N ATOM 326 CA GLY A 22 -10.761 -6.151 8.476 1.00 0.00 C ATOM 327 C GLY A 22 -10.976 -6.364 6.975 1.00 0.00 C ATOM 328 O GLY A 22 -12.032 -6.070 6.446 1.00 0.00 O ATOM 0 H GLY A 22 -8.976 -5.275 9.269 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.392 -7.068 8.935 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.708 -5.911 8.960 1.00 0.00 H new ATOM 332 N ILE A 23 -9.972 -6.843 6.286 1.00 0.00 N ATOM 333 CA ILE A 23 -10.101 -7.043 4.812 1.00 0.00 C ATOM 334 C ILE A 23 -9.815 -8.496 4.425 1.00 0.00 C ATOM 335 O ILE A 23 -9.304 -9.275 5.208 1.00 0.00 O ATOM 336 CB ILE A 23 -9.052 -6.102 4.206 1.00 0.00 C ATOM 337 CG1 ILE A 23 -9.341 -4.653 4.637 1.00 0.00 C ATOM 338 CG2 ILE A 23 -9.079 -6.195 2.678 1.00 0.00 C ATOM 339 CD1 ILE A 23 -10.737 -4.223 4.161 1.00 0.00 C ATOM 0 H ILE A 23 -9.069 -7.104 6.681 1.00 0.00 H new ATOM 0 HA ILE A 23 -11.109 -6.830 4.455 1.00 0.00 H new ATOM 0 HB ILE A 23 -8.066 -6.398 4.564 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.278 -4.570 5.722 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.586 -3.985 4.222 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.330 -5.523 2.259 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.860 -7.218 2.372 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -10.066 -5.911 2.314 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -10.928 -3.196 4.473 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -10.787 -4.287 3.074 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -11.489 -4.880 4.598 1.00 0.00 H new ATOM 351 N SER A 24 -10.147 -8.853 3.212 1.00 0.00 N ATOM 352 CA SER A 24 -9.909 -10.249 2.735 1.00 0.00 C ATOM 353 C SER A 24 -8.407 -10.583 2.773 1.00 0.00 C ATOM 354 O SER A 24 -7.588 -9.734 2.480 1.00 0.00 O ATOM 355 CB SER A 24 -10.417 -10.260 1.291 1.00 0.00 C ATOM 356 OG SER A 24 -11.717 -10.835 1.254 1.00 0.00 O ATOM 0 H SER A 24 -10.576 -8.233 2.525 1.00 0.00 H new ATOM 0 HA SER A 24 -10.413 -10.987 3.358 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.445 -9.245 0.895 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.737 -10.830 0.658 1.00 0.00 H new ATOM 0 HG SER A 24 -12.046 -10.842 0.331 1.00 0.00 H new ATOM 362 N PRO A 25 -8.081 -11.814 3.121 1.00 0.00 N ATOM 363 CA PRO A 25 -6.657 -12.224 3.172 1.00 0.00 C ATOM 364 C PRO A 25 -6.124 -12.437 1.753 1.00 0.00 C ATOM 365 O PRO A 25 -6.568 -13.323 1.046 1.00 0.00 O ATOM 366 CB PRO A 25 -6.685 -13.540 3.943 1.00 0.00 C ATOM 367 CG PRO A 25 -8.062 -14.088 3.735 1.00 0.00 C ATOM 368 CD PRO A 25 -8.983 -12.918 3.495 1.00 0.00 C ATOM 0 HA PRO A 25 -6.011 -11.481 3.639 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -5.927 -14.230 3.572 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -6.481 -13.380 5.002 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -8.079 -14.770 2.885 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -8.384 -14.657 4.607 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.699 -13.132 2.702 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.559 -12.676 4.388 1.00 0.00 H new ATOM 376 N GLY A 26 -5.187 -11.626 1.325 1.00 0.00 N ATOM 377 CA GLY A 26 -4.641 -11.776 -0.055 1.00 0.00 C ATOM 378 C GLY A 26 -5.564 -11.040 -1.021 1.00 0.00 C ATOM 379 O GLY A 26 -6.230 -11.640 -1.843 1.00 0.00 O ATOM 0 H GLY A 26 -4.779 -10.868 1.873 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.632 -11.368 -0.110 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.574 -12.830 -0.324 1.00 0.00 H new ATOM 383 N THR A 27 -5.617 -9.740 -0.908 1.00 0.00 N ATOM 384 CA THR A 27 -6.508 -8.937 -1.794 1.00 0.00 C ATOM 385 C THR A 27 -5.674 -7.957 -2.627 1.00 0.00 C ATOM 386 O THR A 27 -4.924 -7.167 -2.094 1.00 0.00 O ATOM 387 CB THR A 27 -7.435 -8.198 -0.810 1.00 0.00 C ATOM 388 OG1 THR A 27 -8.387 -9.114 -0.288 1.00 0.00 O ATOM 389 CG2 THR A 27 -8.173 -7.047 -1.507 1.00 0.00 C ATOM 0 H THR A 27 -5.077 -9.196 -0.235 1.00 0.00 H new ATOM 0 HA THR A 27 -7.068 -9.539 -2.509 1.00 0.00 H new ATOM 0 HB THR A 27 -6.826 -7.783 -0.006 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.074 -9.453 0.577 1.00 0.00 H new ATOM 0 HG21 THR A 27 -8.820 -6.543 -0.790 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.447 -6.337 -1.903 1.00 0.00 H new ATOM 0 HG23 THR A 27 -8.776 -7.443 -2.324 1.00 0.00 H new ATOM 397 N LYS A 28 -5.819 -7.995 -3.927 1.00 0.00 N ATOM 398 CA LYS A 28 -5.054 -7.056 -4.796 1.00 0.00 C ATOM 399 C LYS A 28 -5.424 -5.611 -4.448 1.00 0.00 C ATOM 400 O LYS A 28 -6.570 -5.222 -4.558 1.00 0.00 O ATOM 401 CB LYS A 28 -5.485 -7.386 -6.229 1.00 0.00 C ATOM 402 CG LYS A 28 -4.997 -8.789 -6.605 1.00 0.00 C ATOM 403 CD LYS A 28 -6.084 -9.518 -7.397 1.00 0.00 C ATOM 404 CE LYS A 28 -6.167 -8.935 -8.809 1.00 0.00 C ATOM 405 NZ LYS A 28 -7.332 -9.617 -9.439 1.00 0.00 N ATOM 0 H LYS A 28 -6.436 -8.638 -4.423 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.977 -7.158 -4.666 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.570 -7.333 -6.314 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.075 -6.650 -6.921 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.085 -8.720 -7.198 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.750 -9.352 -5.705 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.860 -10.584 -7.445 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -7.045 -9.416 -6.893 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.309 -7.855 -8.782 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -5.250 -9.122 -9.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.454 -9.269 -10.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.166 -10.643 -9.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.191 -9.415 -8.889 1.00 0.00 H new ATOM 419 N PHE A 29 -4.470 -4.812 -4.019 1.00 0.00 N ATOM 420 CA PHE A 29 -4.783 -3.385 -3.658 1.00 0.00 C ATOM 421 C PHE A 29 -5.551 -2.695 -4.798 1.00 0.00 C ATOM 422 O PHE A 29 -6.328 -1.787 -4.571 1.00 0.00 O ATOM 423 CB PHE A 29 -3.420 -2.719 -3.445 1.00 0.00 C ATOM 424 CG PHE A 29 -3.615 -1.273 -3.053 1.00 0.00 C ATOM 425 CD1 PHE A 29 -3.741 -0.295 -4.046 1.00 0.00 C ATOM 426 CD2 PHE A 29 -3.673 -0.910 -1.701 1.00 0.00 C ATOM 427 CE1 PHE A 29 -3.922 1.045 -3.689 1.00 0.00 C ATOM 428 CE2 PHE A 29 -3.856 0.430 -1.345 1.00 0.00 C ATOM 429 CZ PHE A 29 -3.981 1.408 -2.340 1.00 0.00 C ATOM 0 H PHE A 29 -3.494 -5.083 -3.903 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.413 -3.317 -2.771 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.865 -3.245 -2.668 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -2.827 -2.782 -4.358 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -3.698 -0.575 -5.088 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.576 -1.664 -0.934 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.016 1.800 -4.456 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.901 0.711 -0.303 1.00 0.00 H new ATOM 0 HZ PHE A 29 -4.123 2.443 -2.065 1.00 0.00 H new ATOM 439 N GLU A 30 -5.341 -3.131 -6.013 1.00 0.00 N ATOM 440 CA GLU A 30 -6.064 -2.515 -7.168 1.00 0.00 C ATOM 441 C GLU A 30 -7.505 -3.048 -7.261 1.00 0.00 C ATOM 442 O GLU A 30 -8.268 -2.627 -8.109 1.00 0.00 O ATOM 443 CB GLU A 30 -5.256 -2.915 -8.412 1.00 0.00 C ATOM 444 CG GLU A 30 -5.181 -4.443 -8.528 1.00 0.00 C ATOM 445 CD GLU A 30 -5.140 -4.840 -10.005 1.00 0.00 C ATOM 446 OE1 GLU A 30 -6.201 -5.040 -10.574 1.00 0.00 O ATOM 447 OE2 GLU A 30 -4.049 -4.937 -10.542 1.00 0.00 O ATOM 0 H GLU A 30 -4.701 -3.887 -6.256 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.142 -1.433 -7.064 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.720 -2.498 -9.306 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.251 -2.498 -8.351 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.293 -4.814 -8.016 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.044 -4.898 -8.042 1.00 0.00 H new ATOM 454 N GLU A 31 -7.880 -3.971 -6.403 1.00 0.00 N ATOM 455 CA GLU A 31 -9.266 -4.526 -6.451 1.00 0.00 C ATOM 456 C GLU A 31 -10.065 -4.124 -5.202 1.00 0.00 C ATOM 457 O GLU A 31 -11.276 -4.228 -5.182 1.00 0.00 O ATOM 458 CB GLU A 31 -9.084 -6.043 -6.503 1.00 0.00 C ATOM 459 CG GLU A 31 -10.443 -6.714 -6.707 1.00 0.00 C ATOM 460 CD GLU A 31 -10.246 -8.072 -7.384 1.00 0.00 C ATOM 461 OE1 GLU A 31 -9.943 -9.023 -6.682 1.00 0.00 O ATOM 462 OE2 GLU A 31 -10.402 -8.138 -8.591 1.00 0.00 O ATOM 0 H GLU A 31 -7.283 -4.361 -5.673 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.823 -4.147 -7.308 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.409 -6.311 -7.316 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.627 -6.397 -5.579 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.944 -6.843 -5.748 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -11.085 -6.080 -7.319 1.00 0.00 H new ATOM 469 N LEU A 32 -9.404 -3.666 -4.158 1.00 0.00 N ATOM 470 CA LEU A 32 -10.144 -3.261 -2.916 1.00 0.00 C ATOM 471 C LEU A 32 -11.233 -2.226 -3.262 1.00 0.00 C ATOM 472 O LEU A 32 -11.088 -1.487 -4.215 1.00 0.00 O ATOM 473 CB LEU A 32 -9.085 -2.644 -1.992 1.00 0.00 C ATOM 474 CG LEU A 32 -8.663 -3.657 -0.918 1.00 0.00 C ATOM 475 CD1 LEU A 32 -7.507 -3.079 -0.101 1.00 0.00 C ATOM 476 CD2 LEU A 32 -9.839 -3.958 0.017 1.00 0.00 C ATOM 0 H LEU A 32 -8.391 -3.556 -4.114 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.645 -4.106 -2.443 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -8.216 -2.339 -2.575 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.483 -1.746 -1.519 1.00 0.00 H new ATOM 0 HG LEU A 32 -8.349 -4.580 -1.406 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -7.206 -3.797 0.662 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.663 -2.874 -0.759 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -7.827 -2.153 0.378 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -9.527 -4.678 0.774 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -10.162 -3.037 0.503 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -10.665 -4.374 -0.560 1.00 0.00 H new ATOM 488 N PRO A 33 -12.303 -2.213 -2.493 1.00 0.00 N ATOM 489 CA PRO A 33 -13.407 -1.268 -2.764 1.00 0.00 C ATOM 490 C PRO A 33 -13.112 0.103 -2.149 1.00 0.00 C ATOM 491 O PRO A 33 -12.053 0.330 -1.599 1.00 0.00 O ATOM 492 CB PRO A 33 -14.606 -1.920 -2.085 1.00 0.00 C ATOM 493 CG PRO A 33 -14.039 -2.790 -1.002 1.00 0.00 C ATOM 494 CD PRO A 33 -12.584 -3.052 -1.320 1.00 0.00 C ATOM 0 HA PRO A 33 -13.565 -1.091 -3.828 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -15.278 -1.168 -1.671 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -15.186 -2.509 -2.796 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -14.134 -2.301 -0.033 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -14.590 -3.729 -0.941 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.941 -2.787 -0.480 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -12.409 -4.106 -1.536 1.00 0.00 H new ATOM 502 N ASP A 34 -14.049 1.013 -2.241 1.00 0.00 N ATOM 503 CA ASP A 34 -13.835 2.375 -1.663 1.00 0.00 C ATOM 504 C ASP A 34 -13.889 2.325 -0.135 1.00 0.00 C ATOM 505 O ASP A 34 -13.432 3.234 0.534 1.00 0.00 O ATOM 506 CB ASP A 34 -14.973 3.235 -2.218 1.00 0.00 C ATOM 507 CG ASP A 34 -14.852 3.318 -3.740 1.00 0.00 C ATOM 508 OD1 ASP A 34 -14.954 2.285 -4.380 1.00 0.00 O ATOM 509 OD2 ASP A 34 -14.660 4.414 -4.241 1.00 0.00 O ATOM 0 H ASP A 34 -14.953 0.872 -2.691 1.00 0.00 H new ATOM 0 HA ASP A 34 -12.858 2.780 -1.927 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -15.936 2.806 -1.942 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -14.933 4.234 -1.784 1.00 0.00 H new ATOM 514 N ASP A 35 -14.420 1.265 0.428 1.00 0.00 N ATOM 515 CA ASP A 35 -14.473 1.158 1.916 1.00 0.00 C ATOM 516 C ASP A 35 -13.051 1.096 2.495 1.00 0.00 C ATOM 517 O ASP A 35 -12.857 1.250 3.685 1.00 0.00 O ATOM 518 CB ASP A 35 -15.225 -0.146 2.202 1.00 0.00 C ATOM 519 CG ASP A 35 -16.687 0.164 2.532 1.00 0.00 C ATOM 520 OD1 ASP A 35 -16.928 0.727 3.588 1.00 0.00 O ATOM 521 OD2 ASP A 35 -17.539 -0.166 1.725 1.00 0.00 O ATOM 0 H ASP A 35 -14.817 0.474 -0.079 1.00 0.00 H new ATOM 0 HA ASP A 35 -14.966 2.017 2.370 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -15.170 -0.806 1.337 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -14.758 -0.672 3.035 1.00 0.00 H new ATOM 526 N TRP A 36 -12.053 0.872 1.664 1.00 0.00 N ATOM 527 CA TRP A 36 -10.653 0.802 2.174 1.00 0.00 C ATOM 528 C TRP A 36 -9.918 2.112 1.877 1.00 0.00 C ATOM 529 O TRP A 36 -9.802 2.521 0.737 1.00 0.00 O ATOM 530 CB TRP A 36 -10.013 -0.355 1.406 1.00 0.00 C ATOM 531 CG TRP A 36 -8.720 -0.727 2.058 1.00 0.00 C ATOM 532 CD1 TRP A 36 -8.539 -1.795 2.866 1.00 0.00 C ATOM 533 CD2 TRP A 36 -7.431 -0.054 1.977 1.00 0.00 C ATOM 534 NE1 TRP A 36 -7.223 -1.823 3.285 1.00 0.00 N ATOM 535 CE2 TRP A 36 -6.499 -0.770 2.764 1.00 0.00 C ATOM 536 CE3 TRP A 36 -6.984 1.096 1.303 1.00 0.00 C ATOM 537 CZ2 TRP A 36 -5.172 -0.362 2.880 1.00 0.00 C ATOM 538 CZ3 TRP A 36 -5.648 1.511 1.417 1.00 0.00 C ATOM 539 CH2 TRP A 36 -4.743 0.784 2.204 1.00 0.00 C ATOM 0 H TRP A 36 -12.154 0.736 0.658 1.00 0.00 H new ATOM 0 HA TRP A 36 -10.611 0.651 3.253 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -10.686 -1.213 1.391 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -9.841 -0.067 0.369 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -9.300 -2.511 3.140 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -6.834 -2.535 3.904 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -7.672 1.663 0.694 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.480 -0.927 3.487 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -5.315 2.396 0.895 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -3.716 1.109 2.288 1.00 0.00 H new ATOM 550 N VAL A 37 -9.420 2.771 2.894 1.00 0.00 N ATOM 551 CA VAL A 37 -8.690 4.054 2.673 1.00 0.00 C ATOM 552 C VAL A 37 -7.842 4.407 3.902 1.00 0.00 C ATOM 553 O VAL A 37 -8.353 4.548 4.998 1.00 0.00 O ATOM 554 CB VAL A 37 -9.787 5.100 2.439 1.00 0.00 C ATOM 555 CG1 VAL A 37 -10.689 5.205 3.674 1.00 0.00 C ATOM 556 CG2 VAL A 37 -9.144 6.461 2.156 1.00 0.00 C ATOM 0 H VAL A 37 -9.488 2.474 3.868 1.00 0.00 H new ATOM 0 HA VAL A 37 -8.001 3.998 1.830 1.00 0.00 H new ATOM 0 HB VAL A 37 -10.391 4.796 1.584 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -11.464 5.951 3.496 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -11.153 4.238 3.869 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -10.092 5.501 4.537 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -9.924 7.204 1.990 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -8.534 6.760 3.009 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -8.516 6.389 1.268 1.00 0.00 H new ATOM 687 N GLU A 47 -3.023 6.976 -5.323 1.00 0.00 N ATOM 688 CA GLU A 47 -2.217 7.673 -4.274 1.00 0.00 C ATOM 689 C GLU A 47 -1.094 6.766 -3.762 1.00 0.00 C ATOM 690 O GLU A 47 -0.089 7.236 -3.262 1.00 0.00 O ATOM 691 CB GLU A 47 -3.208 7.971 -3.152 1.00 0.00 C ATOM 692 CG GLU A 47 -2.676 9.117 -2.290 1.00 0.00 C ATOM 693 CD GLU A 47 -3.850 9.872 -1.663 1.00 0.00 C ATOM 694 OE1 GLU A 47 -4.708 9.223 -1.090 1.00 0.00 O ATOM 695 OE2 GLU A 47 -3.871 11.088 -1.769 1.00 0.00 O ATOM 0 HA GLU A 47 -1.741 8.575 -4.658 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.178 8.238 -3.571 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -3.359 7.082 -2.540 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.023 8.726 -1.510 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -2.077 9.795 -2.897 1.00 0.00 H new ATOM 702 N PHE A 48 -1.263 5.472 -3.872 1.00 0.00 N ATOM 703 CA PHE A 48 -0.215 4.529 -3.380 1.00 0.00 C ATOM 704 C PHE A 48 0.822 4.261 -4.478 1.00 0.00 C ATOM 705 O PHE A 48 0.823 4.896 -5.515 1.00 0.00 O ATOM 706 CB PHE A 48 -0.956 3.232 -3.058 1.00 0.00 C ATOM 707 CG PHE A 48 -1.678 3.319 -1.739 1.00 0.00 C ATOM 708 CD1 PHE A 48 -2.627 4.322 -1.501 1.00 0.00 C ATOM 709 CD2 PHE A 48 -1.414 2.358 -0.761 1.00 0.00 C ATOM 710 CE1 PHE A 48 -3.313 4.359 -0.282 1.00 0.00 C ATOM 711 CE2 PHE A 48 -2.094 2.398 0.459 1.00 0.00 C ATOM 712 CZ PHE A 48 -3.047 3.396 0.698 1.00 0.00 C ATOM 0 H PHE A 48 -2.084 5.028 -4.283 1.00 0.00 H new ATOM 0 HA PHE A 48 0.313 4.934 -2.517 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -1.671 3.014 -3.851 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.247 2.404 -3.032 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -2.829 5.066 -2.258 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.684 1.584 -0.947 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -4.047 5.130 -0.098 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.885 1.659 1.218 1.00 0.00 H new ATOM 0 HZ PHE A 48 -3.577 3.422 1.639 1.00 0.00 H new ATOM 722 N GLU A 49 1.689 3.305 -4.256 1.00 0.00 N ATOM 723 CA GLU A 49 2.716 2.954 -5.270 1.00 0.00 C ATOM 724 C GLU A 49 3.252 1.545 -4.994 1.00 0.00 C ATOM 725 O GLU A 49 3.759 1.269 -3.924 1.00 0.00 O ATOM 726 CB GLU A 49 3.822 3.998 -5.110 1.00 0.00 C ATOM 727 CG GLU A 49 4.592 4.129 -6.426 1.00 0.00 C ATOM 728 CD GLU A 49 5.704 5.168 -6.267 1.00 0.00 C ATOM 729 OE1 GLU A 49 6.264 5.247 -5.186 1.00 0.00 O ATOM 730 OE2 GLU A 49 5.978 5.865 -7.229 1.00 0.00 O ATOM 0 H GLU A 49 1.725 2.748 -3.402 1.00 0.00 H new ATOM 0 HA GLU A 49 2.316 2.954 -6.284 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.392 4.960 -4.830 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.499 3.706 -4.307 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.018 3.166 -6.708 1.00 0.00 H new ATOM 0 HG3 GLU A 49 3.915 4.425 -7.227 1.00 0.00 H new ATOM 737 N LYS A 50 3.139 0.649 -5.946 1.00 0.00 N ATOM 738 CA LYS A 50 3.641 -0.746 -5.727 1.00 0.00 C ATOM 739 C LYS A 50 5.144 -0.729 -5.428 1.00 0.00 C ATOM 740 O LYS A 50 5.814 0.263 -5.640 1.00 0.00 O ATOM 741 CB LYS A 50 3.364 -1.493 -7.033 1.00 0.00 C ATOM 742 CG LYS A 50 1.892 -1.898 -7.090 1.00 0.00 C ATOM 743 CD LYS A 50 1.629 -2.689 -8.373 1.00 0.00 C ATOM 744 CE LYS A 50 1.147 -1.737 -9.469 1.00 0.00 C ATOM 745 NZ LYS A 50 1.173 -2.547 -10.718 1.00 0.00 N ATOM 0 H LYS A 50 2.723 0.822 -6.861 1.00 0.00 H new ATOM 0 HA LYS A 50 3.151 -1.224 -4.879 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.611 -0.860 -7.885 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.998 -2.377 -7.099 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.636 -2.502 -6.219 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.259 -1.011 -7.061 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.539 -3.198 -8.692 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.880 -3.460 -8.191 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.143 -1.368 -9.258 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.797 -0.866 -9.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 0.855 -1.963 -11.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.142 -2.879 -10.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.540 -3.366 -10.614 1.00 0.00 H new ATOM 759 N LEU A 51 5.670 -1.820 -4.935 1.00 0.00 N ATOM 760 CA LEU A 51 7.128 -1.879 -4.617 1.00 0.00 C ATOM 761 C LEU A 51 7.898 -2.509 -5.780 1.00 0.00 C ATOM 762 O LEU A 51 8.668 -3.433 -5.598 1.00 0.00 O ATOM 763 CB LEU A 51 7.229 -2.758 -3.363 1.00 0.00 C ATOM 764 CG LEU A 51 8.222 -2.151 -2.359 1.00 0.00 C ATOM 765 CD1 LEU A 51 9.610 -2.033 -2.999 1.00 0.00 C ATOM 766 CD2 LEU A 51 7.739 -0.763 -1.927 1.00 0.00 C ATOM 0 H LEU A 51 5.151 -2.676 -4.738 1.00 0.00 H new ATOM 0 HA LEU A 51 7.555 -0.889 -4.454 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.247 -2.855 -2.899 1.00 0.00 H new ATOM 0 HB3 LEU A 51 7.551 -3.762 -3.640 1.00 0.00 H new ATOM 0 HG LEU A 51 8.284 -2.802 -1.487 1.00 0.00 H new ATOM 0 HD11 LEU A 51 10.307 -1.602 -2.280 1.00 0.00 H new ATOM 0 HD12 LEU A 51 9.960 -3.022 -3.295 1.00 0.00 H new ATOM 0 HD13 LEU A 51 9.552 -1.391 -3.878 1.00 0.00 H new ATOM 0 HD21 LEU A 51 8.446 -0.337 -1.215 1.00 0.00 H new ATOM 0 HD22 LEU A 51 7.668 -0.115 -2.800 1.00 0.00 H new ATOM 0 HD23 LEU A 51 6.759 -0.849 -1.458 1.00 0.00 H new ATOM 778 N GLU A 52 7.692 -2.014 -6.976 1.00 0.00 N ATOM 779 CA GLU A 52 8.403 -2.576 -8.165 1.00 0.00 C ATOM 780 C GLU A 52 9.921 -2.557 -7.948 1.00 0.00 C ATOM 781 O GLU A 52 10.483 -1.560 -7.536 1.00 0.00 O ATOM 782 CB GLU A 52 8.021 -1.665 -9.334 1.00 0.00 C ATOM 783 CG GLU A 52 6.550 -1.885 -9.697 1.00 0.00 C ATOM 784 CD GLU A 52 6.431 -3.081 -10.643 1.00 0.00 C ATOM 785 OE1 GLU A 52 7.149 -4.046 -10.441 1.00 0.00 O ATOM 786 OE2 GLU A 52 5.623 -3.011 -11.554 1.00 0.00 O ATOM 0 H GLU A 52 7.059 -1.241 -7.180 1.00 0.00 H new ATOM 0 HA GLU A 52 8.124 -3.614 -8.348 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.188 -0.622 -9.065 1.00 0.00 H new ATOM 0 HB3 GLU A 52 8.654 -1.877 -10.195 1.00 0.00 H new ATOM 0 HG2 GLU A 52 5.964 -2.062 -8.795 1.00 0.00 H new ATOM 0 HG3 GLU A 52 6.144 -0.991 -10.171 1.00 0.00 H new