USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=8 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+ 148:sc= 0.0288 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -113:sc= 0 (180deg=-0.119) USER MOD Single : A 8 THR OG1 : rot 154:sc= 0.72 USER MOD Single : A 10 TYR OH : rot 30:sc= -1.07 USER MOD Single : A 12 TYR OH : rot 160:sc= -0.336 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -100:sc= -0.862 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 177:sc= 0.979 (180deg=0.97) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.516 -8.768 -2.975 1.00 0.00 N ATOM 2 CA ALA A 1 4.055 -7.376 -3.015 1.00 0.00 C ATOM 3 C ALA A 1 3.198 -6.450 -2.148 1.00 0.00 C ATOM 4 O ALA A 1 2.002 -6.637 -2.021 1.00 0.00 O ATOM 5 CB ALA A 1 3.970 -6.962 -4.485 1.00 0.00 C ATOM 0 H1 ALA A 1 3.696 -9.236 -3.886 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.984 -9.300 -2.214 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.492 -8.739 -2.798 1.00 0.00 H new ATOM 0 HA ALA A 1 5.073 -7.317 -2.631 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.349 -5.946 -4.599 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.569 -7.643 -5.090 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.932 -7.001 -4.815 1.00 0.00 H new ATOM 13 N LYS A 2 3.804 -5.453 -1.552 1.00 0.00 N ATOM 14 CA LYS A 2 3.033 -4.507 -0.690 1.00 0.00 C ATOM 15 C LYS A 2 2.735 -3.216 -1.460 1.00 0.00 C ATOM 16 O LYS A 2 2.958 -3.133 -2.653 1.00 0.00 O ATOM 17 CB LYS A 2 3.946 -4.228 0.505 1.00 0.00 C ATOM 18 CG LYS A 2 4.018 -5.472 1.401 1.00 0.00 C ATOM 19 CD LYS A 2 5.463 -5.695 1.860 1.00 0.00 C ATOM 20 CE LYS A 2 6.131 -6.741 0.963 1.00 0.00 C ATOM 21 NZ LYS A 2 5.766 -8.054 1.565 1.00 0.00 N ATOM 0 H LYS A 2 4.802 -5.254 -1.626 1.00 0.00 H new ATOM 0 HA LYS A 2 2.072 -4.917 -0.378 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.944 -3.959 0.158 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.567 -3.379 1.074 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.367 -5.347 2.266 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.660 -6.346 0.856 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.017 -4.758 1.818 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.478 -6.028 2.898 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.775 -6.665 -0.064 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.212 -6.606 0.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.188 -8.822 1.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.124 -8.100 2.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.731 -8.158 1.571 1.00 0.00 H new ATOM 35 N TRP A 3 2.237 -2.207 -0.787 1.00 0.00 N ATOM 36 CA TRP A 3 1.927 -0.915 -1.482 1.00 0.00 C ATOM 37 C TRP A 3 2.327 0.236 -0.565 1.00 0.00 C ATOM 38 O TRP A 3 1.828 0.343 0.539 1.00 0.00 O ATOM 39 CB TRP A 3 0.409 -0.918 -1.696 1.00 0.00 C ATOM 40 CG TRP A 3 0.065 -1.561 -3.004 1.00 0.00 C ATOM 41 CD1 TRP A 3 0.217 -2.874 -3.296 1.00 0.00 C ATOM 42 CD2 TRP A 3 -0.510 -0.946 -4.191 1.00 0.00 C ATOM 43 NE1 TRP A 3 -0.196 -3.092 -4.597 1.00 0.00 N ATOM 44 CE2 TRP A 3 -0.662 -1.936 -5.189 1.00 0.00 C ATOM 45 CE3 TRP A 3 -0.902 0.365 -4.498 1.00 0.00 C ATOM 46 CZ2 TRP A 3 -1.185 -1.636 -6.447 1.00 0.00 C ATOM 47 CZ3 TRP A 3 -1.432 0.675 -5.762 1.00 0.00 C ATOM 48 CH2 TRP A 3 -1.573 -0.325 -6.735 1.00 0.00 C ATOM 0 H TRP A 3 2.032 -2.221 0.212 1.00 0.00 H new ATOM 0 HA TRP A 3 2.459 -0.804 -2.427 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -0.078 -1.454 -0.881 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.031 0.104 -1.676 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.598 -3.628 -2.623 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -0.161 -3.998 -5.063 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.796 1.143 -3.757 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.289 -2.411 -7.192 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -1.732 1.688 -5.985 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.981 -0.082 -7.705 1.00 0.00 H new ATOM 59 N VAL A 4 3.238 1.079 -0.988 1.00 0.00 N ATOM 60 CA VAL A 4 3.672 2.190 -0.091 1.00 0.00 C ATOM 61 C VAL A 4 3.376 3.575 -0.658 1.00 0.00 C ATOM 62 O VAL A 4 3.448 3.814 -1.848 1.00 0.00 O ATOM 63 CB VAL A 4 5.182 1.994 0.100 1.00 0.00 C ATOM 64 CG1 VAL A 4 5.907 2.140 -1.249 1.00 0.00 C ATOM 65 CG2 VAL A 4 5.717 3.041 1.099 1.00 0.00 C ATOM 0 H VAL A 4 3.692 1.046 -1.901 1.00 0.00 H new ATOM 0 HA VAL A 4 3.120 2.150 0.848 1.00 0.00 H new ATOM 0 HB VAL A 4 5.366 0.994 0.493 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.978 1.999 -1.104 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.534 1.389 -1.946 1.00 0.00 H new ATOM 0 HG13 VAL A 4 5.724 3.135 -1.655 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.789 2.901 1.234 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.528 4.043 0.713 1.00 0.00 H new ATOM 0 HG23 VAL A 4 5.212 2.921 2.057 1.00 0.00 H new ATOM 75 N LEU A 5 3.073 4.492 0.223 1.00 0.00 N ATOM 76 CA LEU A 5 2.800 5.891 -0.201 1.00 0.00 C ATOM 77 C LEU A 5 3.979 6.779 0.217 1.00 0.00 C ATOM 78 O LEU A 5 4.261 6.933 1.389 1.00 0.00 O ATOM 79 CB LEU A 5 1.529 6.290 0.552 1.00 0.00 C ATOM 80 CG LEU A 5 0.719 7.270 -0.296 1.00 0.00 C ATOM 81 CD1 LEU A 5 -0.603 7.577 0.400 1.00 0.00 C ATOM 82 CD2 LEU A 5 1.510 8.563 -0.467 1.00 0.00 C ATOM 0 H LEU A 5 3.003 4.327 1.227 1.00 0.00 H new ATOM 0 HA LEU A 5 2.675 5.995 -1.279 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.932 5.405 0.774 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.788 6.747 1.507 1.00 0.00 H new ATOM 0 HG LEU A 5 0.522 6.827 -1.272 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.179 8.276 -0.206 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.170 6.655 0.528 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.406 8.020 1.376 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.935 9.264 -1.072 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.705 9.002 0.511 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.456 8.348 -0.963 1.00 0.00 H new ATOM 94 N LYS A 6 4.681 7.348 -0.731 1.00 0.00 N ATOM 95 CA LYS A 6 5.863 8.212 -0.390 1.00 0.00 C ATOM 96 C LYS A 6 5.484 9.308 0.617 1.00 0.00 C ATOM 97 O LYS A 6 6.238 9.611 1.523 1.00 0.00 O ATOM 98 CB LYS A 6 6.296 8.837 -1.718 1.00 0.00 C ATOM 99 CG LYS A 6 6.866 7.748 -2.629 1.00 0.00 C ATOM 100 CD LYS A 6 8.383 7.673 -2.448 1.00 0.00 C ATOM 101 CE LYS A 6 9.038 8.885 -3.113 1.00 0.00 C ATOM 102 NZ LYS A 6 9.138 8.525 -4.555 1.00 0.00 N ATOM 0 H LYS A 6 4.490 7.254 -1.728 1.00 0.00 H new ATOM 0 HA LYS A 6 6.659 7.631 0.076 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.446 9.321 -2.199 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.045 9.609 -1.542 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.413 6.786 -2.391 1.00 0.00 H new ATOM 0 HG3 LYS A 6 6.624 7.966 -3.669 1.00 0.00 H new ATOM 0 HD2 LYS A 6 8.632 7.648 -1.387 1.00 0.00 H new ATOM 0 HD3 LYS A 6 8.767 6.752 -2.887 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.439 9.785 -2.971 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.021 9.086 -2.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.139 8.420 -4.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.640 7.628 -4.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.706 9.275 -5.131 1.00 0.00 H new ATOM 116 N ILE A 7 4.331 9.902 0.461 1.00 0.00 N ATOM 117 CA ILE A 7 3.906 10.985 1.404 1.00 0.00 C ATOM 118 C ILE A 7 3.792 10.440 2.838 1.00 0.00 C ATOM 119 O ILE A 7 4.441 10.929 3.744 1.00 0.00 O ATOM 120 CB ILE A 7 2.538 11.461 0.890 1.00 0.00 C ATOM 121 CG1 ILE A 7 2.693 12.031 -0.524 1.00 0.00 C ATOM 122 CG2 ILE A 7 1.988 12.556 1.811 1.00 0.00 C ATOM 123 CD1 ILE A 7 1.313 12.197 -1.164 1.00 0.00 C ATOM 0 H ILE A 7 3.662 9.686 -0.278 1.00 0.00 H new ATOM 0 HA ILE A 7 4.629 11.800 1.438 1.00 0.00 H new ATOM 0 HB ILE A 7 1.850 10.616 0.876 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.205 12.992 -0.485 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.308 11.366 -1.130 1.00 0.00 H new ATOM 0 HG21 ILE A 7 1.018 12.889 1.441 1.00 0.00 H new ATOM 0 HG22 ILE A 7 1.875 12.160 2.820 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.679 13.399 1.827 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.425 12.602 -2.170 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.817 11.228 -1.217 1.00 0.00 H new ATOM 0 HD13 ILE A 7 0.713 12.879 -0.562 1.00 0.00 H new ATOM 135 N THR A 8 2.963 9.447 3.052 1.00 0.00 N ATOM 136 CA THR A 8 2.796 8.888 4.434 1.00 0.00 C ATOM 137 C THR A 8 3.736 7.699 4.658 1.00 0.00 C ATOM 138 O THR A 8 4.564 7.714 5.549 1.00 0.00 O ATOM 139 CB THR A 8 1.335 8.424 4.529 1.00 0.00 C ATOM 140 OG1 THR A 8 1.141 7.299 3.693 1.00 0.00 O ATOM 141 CG2 THR A 8 0.378 9.536 4.098 1.00 0.00 C ATOM 0 H THR A 8 2.395 8.999 2.333 1.00 0.00 H new ATOM 0 HA THR A 8 3.036 9.636 5.190 1.00 0.00 H new ATOM 0 HB THR A 8 1.126 8.164 5.567 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.399 6.759 4.038 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.650 9.181 4.175 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.512 10.403 4.745 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.589 9.818 3.066 1.00 0.00 H new ATOM 149 N GLY A 9 3.608 6.669 3.860 1.00 0.00 N ATOM 150 CA GLY A 9 4.481 5.475 4.024 1.00 0.00 C ATOM 151 C GLY A 9 3.630 4.236 4.332 1.00 0.00 C ATOM 152 O GLY A 9 4.122 3.272 4.887 1.00 0.00 O ATOM 0 H GLY A 9 2.932 6.607 3.099 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.060 5.311 3.115 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.195 5.645 4.830 1.00 0.00 H new ATOM 156 N TYR A 10 2.361 4.236 3.967 1.00 0.00 N ATOM 157 CA TYR A 10 1.499 3.034 4.236 1.00 0.00 C ATOM 158 C TYR A 10 2.149 1.788 3.632 1.00 0.00 C ATOM 159 O TYR A 10 3.035 1.904 2.820 1.00 0.00 O ATOM 160 CB TYR A 10 0.192 3.286 3.491 1.00 0.00 C ATOM 161 CG TYR A 10 -0.461 4.569 3.927 1.00 0.00 C ATOM 162 CD1 TYR A 10 -0.692 4.839 5.279 1.00 0.00 C ATOM 163 CD2 TYR A 10 -0.860 5.482 2.952 1.00 0.00 C ATOM 164 CE1 TYR A 10 -1.330 6.032 5.650 1.00 0.00 C ATOM 165 CE2 TYR A 10 -1.493 6.669 3.313 1.00 0.00 C ATOM 166 CZ TYR A 10 -1.733 6.947 4.666 1.00 0.00 C ATOM 167 OH TYR A 10 -2.359 8.122 5.029 1.00 0.00 O ATOM 0 H TYR A 10 1.891 5.011 3.499 1.00 0.00 H new ATOM 0 HA TYR A 10 1.356 2.883 5.306 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.386 3.323 2.419 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.491 2.454 3.663 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.381 4.133 6.034 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.677 5.267 1.909 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.511 6.246 6.693 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.798 7.373 2.553 1.00 0.00 H new ATOM 0 HH TYR A 10 -2.042 8.402 5.913 1.00 0.00 H new ATOM 177 N ILE A 11 1.697 0.612 4.000 1.00 0.00 N ATOM 178 CA ILE A 11 2.268 -0.649 3.414 1.00 0.00 C ATOM 179 C ILE A 11 1.177 -1.730 3.358 1.00 0.00 C ATOM 180 O ILE A 11 1.101 -2.579 4.232 1.00 0.00 O ATOM 181 CB ILE A 11 3.378 -1.128 4.359 1.00 0.00 C ATOM 182 CG1 ILE A 11 4.420 -0.023 4.620 1.00 0.00 C ATOM 183 CG2 ILE A 11 4.069 -2.356 3.753 1.00 0.00 C ATOM 184 CD1 ILE A 11 5.161 0.337 3.323 1.00 0.00 C ATOM 0 H ILE A 11 0.954 0.468 4.684 1.00 0.00 H new ATOM 0 HA ILE A 11 2.648 -0.466 2.409 1.00 0.00 H new ATOM 0 HB ILE A 11 2.920 -1.387 5.314 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.927 0.862 5.021 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.134 -0.359 5.372 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.858 -2.697 4.423 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.339 -3.154 3.616 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.502 -2.091 2.788 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.893 1.119 3.527 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.671 -0.546 2.938 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.445 0.694 2.582 1.00 0.00 H new ATOM 196 N TYR A 12 0.343 -1.728 2.348 1.00 0.00 N ATOM 197 CA TYR A 12 -0.713 -2.785 2.269 1.00 0.00 C ATOM 198 C TYR A 12 -0.081 -4.067 1.725 1.00 0.00 C ATOM 199 O TYR A 12 0.249 -4.158 0.558 1.00 0.00 O ATOM 200 CB TYR A 12 -1.797 -2.245 1.318 1.00 0.00 C ATOM 201 CG TYR A 12 -2.791 -3.343 0.967 1.00 0.00 C ATOM 202 CD1 TYR A 12 -3.808 -3.684 1.868 1.00 0.00 C ATOM 203 CD2 TYR A 12 -2.687 -4.019 -0.260 1.00 0.00 C ATOM 204 CE1 TYR A 12 -4.720 -4.699 1.545 1.00 0.00 C ATOM 205 CE2 TYR A 12 -3.604 -5.034 -0.580 1.00 0.00 C ATOM 206 CZ TYR A 12 -4.617 -5.370 0.326 1.00 0.00 C ATOM 207 OH TYR A 12 -5.521 -6.365 0.018 1.00 0.00 O ATOM 0 H TYR A 12 0.346 -1.051 1.585 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.151 -3.016 3.240 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.318 -1.410 1.787 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.334 -1.861 0.409 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.890 -3.165 2.812 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.903 -3.759 -0.956 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.503 -4.962 2.241 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.528 -5.554 -1.523 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.529 -6.511 -0.951 1.00 0.00 H new ATOM 217 N ASP A 13 0.083 -5.053 2.565 1.00 0.00 N ATOM 218 CA ASP A 13 0.690 -6.333 2.105 1.00 0.00 C ATOM 219 C ASP A 13 -0.371 -7.158 1.377 1.00 0.00 C ATOM 220 O ASP A 13 -1.020 -8.008 1.949 1.00 0.00 O ATOM 221 CB ASP A 13 1.170 -7.043 3.380 1.00 0.00 C ATOM 222 CG ASP A 13 0.002 -7.271 4.356 1.00 0.00 C ATOM 223 OD1 ASP A 13 -1.079 -6.762 4.103 1.00 0.00 O ATOM 224 OD2 ASP A 13 0.214 -7.955 5.344 1.00 0.00 O ATOM 0 H ASP A 13 -0.178 -5.026 3.551 1.00 0.00 H new ATOM 0 HA ASP A 13 1.517 -6.184 1.411 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.623 -7.999 3.119 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.942 -6.446 3.865 1.00 0.00 H new ATOM 229 N GLU A 14 -0.552 -6.896 0.104 1.00 0.00 N ATOM 230 CA GLU A 14 -1.578 -7.639 -0.699 1.00 0.00 C ATOM 231 C GLU A 14 -1.455 -9.156 -0.496 1.00 0.00 C ATOM 232 O GLU A 14 -2.417 -9.883 -0.651 1.00 0.00 O ATOM 233 CB GLU A 14 -1.292 -7.258 -2.155 1.00 0.00 C ATOM 234 CG GLU A 14 -2.427 -7.754 -3.043 1.00 0.00 C ATOM 235 CD GLU A 14 -1.863 -8.195 -4.397 1.00 0.00 C ATOM 236 OE1 GLU A 14 -1.443 -7.333 -5.151 1.00 0.00 O ATOM 237 OE2 GLU A 14 -1.864 -9.387 -4.656 1.00 0.00 O ATOM 0 H GLU A 14 -0.029 -6.193 -0.418 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.593 -7.379 -0.397 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.191 -6.176 -2.246 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.347 -7.695 -2.477 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.941 -8.587 -2.563 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.164 -6.963 -3.184 1.00 0.00 H new ATOM 244 N ASP A 15 -0.290 -9.633 -0.129 1.00 0.00 N ATOM 245 CA ASP A 15 -0.126 -11.100 0.107 1.00 0.00 C ATOM 246 C ASP A 15 -0.997 -11.515 1.296 1.00 0.00 C ATOM 247 O ASP A 15 -1.477 -12.631 1.371 1.00 0.00 O ATOM 248 CB ASP A 15 1.357 -11.299 0.427 1.00 0.00 C ATOM 249 CG ASP A 15 1.766 -12.733 0.087 1.00 0.00 C ATOM 250 OD1 ASP A 15 1.121 -13.645 0.579 1.00 0.00 O ATOM 251 OD2 ASP A 15 2.716 -12.895 -0.661 1.00 0.00 O ATOM 0 H ASP A 15 0.550 -9.073 0.016 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.427 -11.701 -0.751 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.961 -10.593 -0.143 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.542 -11.097 1.482 1.00 0.00 H new ATOM 256 N ALA A 16 -1.208 -10.612 2.221 1.00 0.00 N ATOM 257 CA ALA A 16 -2.052 -10.923 3.412 1.00 0.00 C ATOM 258 C ALA A 16 -3.342 -10.100 3.363 1.00 0.00 C ATOM 259 O ALA A 16 -4.382 -10.531 3.821 1.00 0.00 O ATOM 260 CB ALA A 16 -1.205 -10.505 4.615 1.00 0.00 C ATOM 0 H ALA A 16 -0.828 -9.666 2.200 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.337 -11.974 3.457 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.757 -10.702 5.534 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.275 -11.074 4.621 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.979 -9.441 4.549 1.00 0.00 H new ATOM 266 N GLY A 17 -3.271 -8.913 2.817 1.00 0.00 N ATOM 267 CA GLY A 17 -4.479 -8.043 2.738 1.00 0.00 C ATOM 268 C GLY A 17 -4.395 -6.958 3.809 1.00 0.00 C ATOM 269 O GLY A 17 -3.654 -6.003 3.681 1.00 0.00 O ATOM 0 H GLY A 17 -2.423 -8.508 2.421 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.549 -7.589 1.750 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.380 -8.640 2.879 1.00 0.00 H new ATOM 273 N ASP A 18 -5.151 -7.098 4.870 1.00 0.00 N ATOM 274 CA ASP A 18 -5.128 -6.075 5.961 1.00 0.00 C ATOM 275 C ASP A 18 -6.012 -6.531 7.130 1.00 0.00 C ATOM 276 O ASP A 18 -7.181 -6.204 7.178 1.00 0.00 O ATOM 277 CB ASP A 18 -5.696 -4.791 5.341 1.00 0.00 C ATOM 278 CG ASP A 18 -4.991 -3.576 5.948 1.00 0.00 C ATOM 279 OD1 ASP A 18 -4.809 -3.562 7.154 1.00 0.00 O ATOM 280 OD2 ASP A 18 -4.644 -2.681 5.195 1.00 0.00 O ATOM 0 H ASP A 18 -5.786 -7.881 5.028 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.121 -5.924 6.350 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.556 -4.804 4.260 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -6.769 -4.731 5.523 1.00 0.00 H new ATOM 285 N PRO A 19 -5.429 -7.267 8.050 1.00 0.00 N ATOM 286 CA PRO A 19 -6.199 -7.746 9.224 1.00 0.00 C ATOM 287 C PRO A 19 -6.585 -6.568 10.128 1.00 0.00 C ATOM 288 O PRO A 19 -7.501 -6.664 10.922 1.00 0.00 O ATOM 289 CB PRO A 19 -5.230 -8.696 9.928 1.00 0.00 C ATOM 290 CG PRO A 19 -3.873 -8.245 9.495 1.00 0.00 C ATOM 291 CD PRO A 19 -4.028 -7.717 8.094 1.00 0.00 C ATOM 0 HA PRO A 19 -7.136 -8.234 8.955 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -5.338 -8.641 11.011 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.413 -9.732 9.642 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.490 -7.472 10.161 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.162 -9.071 9.522 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.337 -6.898 7.895 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.831 -8.489 7.350 1.00 0.00 H new ATOM 299 N ASP A 20 -5.899 -5.456 10.004 1.00 0.00 N ATOM 300 CA ASP A 20 -6.229 -4.268 10.847 1.00 0.00 C ATOM 301 C ASP A 20 -7.435 -3.529 10.259 1.00 0.00 C ATOM 302 O ASP A 20 -8.213 -2.926 10.973 1.00 0.00 O ATOM 303 CB ASP A 20 -4.982 -3.386 10.795 1.00 0.00 C ATOM 304 CG ASP A 20 -4.983 -2.424 11.985 1.00 0.00 C ATOM 305 OD1 ASP A 20 -5.026 -2.902 13.107 1.00 0.00 O ATOM 306 OD2 ASP A 20 -4.942 -1.228 11.755 1.00 0.00 O ATOM 0 H ASP A 20 -5.124 -5.322 9.354 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.489 -4.543 11.869 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.085 -4.005 10.816 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.960 -2.825 9.861 1.00 0.00 H new ATOM 311 N ASN A 21 -7.590 -3.571 8.958 1.00 0.00 N ATOM 312 CA ASN A 21 -8.744 -2.873 8.311 1.00 0.00 C ATOM 313 C ASN A 21 -9.877 -3.864 8.003 1.00 0.00 C ATOM 314 O ASN A 21 -10.788 -3.552 7.260 1.00 0.00 O ATOM 315 CB ASN A 21 -8.176 -2.284 7.006 1.00 0.00 C ATOM 316 CG ASN A 21 -8.303 -0.758 7.028 1.00 0.00 C ATOM 317 OD1 ASN A 21 -9.386 -0.230 7.190 1.00 0.00 O ATOM 318 ND2 ASN A 21 -7.236 -0.024 6.871 1.00 0.00 N ATOM 0 H ASN A 21 -6.966 -4.059 8.316 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.168 -2.105 8.958 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.130 -2.570 6.892 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -8.713 -2.691 6.149 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.310 0.993 6.884 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.327 -0.467 6.735 1.00 0.00 H new ATOM 325 N GLY A 22 -9.830 -5.060 8.556 1.00 0.00 N ATOM 326 CA GLY A 22 -10.908 -6.066 8.279 1.00 0.00 C ATOM 327 C GLY A 22 -11.032 -6.266 6.765 1.00 0.00 C ATOM 328 O GLY A 22 -12.017 -5.886 6.160 1.00 0.00 O ATOM 0 H GLY A 22 -9.093 -5.379 9.185 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.672 -7.013 8.765 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.857 -5.723 8.692 1.00 0.00 H new ATOM 332 N ILE A 23 -10.025 -6.831 6.152 1.00 0.00 N ATOM 333 CA ILE A 23 -10.061 -7.029 4.674 1.00 0.00 C ATOM 334 C ILE A 23 -9.892 -8.508 4.311 1.00 0.00 C ATOM 335 O ILE A 23 -9.526 -9.328 5.131 1.00 0.00 O ATOM 336 CB ILE A 23 -8.881 -6.195 4.155 1.00 0.00 C ATOM 337 CG1 ILE A 23 -9.107 -4.711 4.496 1.00 0.00 C ATOM 338 CG2 ILE A 23 -8.740 -6.356 2.637 1.00 0.00 C ATOM 339 CD1 ILE A 23 -10.407 -4.208 3.853 1.00 0.00 C ATOM 0 H ILE A 23 -9.178 -7.164 6.613 1.00 0.00 H new ATOM 0 HA ILE A 23 -11.012 -6.724 4.236 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.967 -6.546 4.633 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.155 -4.583 5.577 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.265 -4.117 4.142 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.899 -5.759 2.284 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.566 -7.405 2.397 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.654 -6.019 2.149 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -10.554 -3.157 4.103 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -10.344 -4.318 2.770 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -11.248 -4.791 4.229 1.00 0.00 H new ATOM 351 N SER A 24 -10.160 -8.839 3.074 1.00 0.00 N ATOM 352 CA SER A 24 -10.025 -10.254 2.616 1.00 0.00 C ATOM 353 C SER A 24 -8.542 -10.664 2.578 1.00 0.00 C ATOM 354 O SER A 24 -7.693 -9.851 2.271 1.00 0.00 O ATOM 355 CB SER A 24 -10.614 -10.266 1.203 1.00 0.00 C ATOM 356 OG SER A 24 -11.943 -10.768 1.253 1.00 0.00 O ATOM 0 H SER A 24 -10.469 -8.184 2.356 1.00 0.00 H new ATOM 0 HA SER A 24 -10.532 -10.953 3.281 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.609 -9.259 0.786 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.003 -10.886 0.547 1.00 0.00 H new ATOM 0 HG SER A 24 -12.324 -10.776 0.350 1.00 0.00 H new ATOM 362 N PRO A 25 -8.268 -11.915 2.887 1.00 0.00 N ATOM 363 CA PRO A 25 -6.865 -12.399 2.872 1.00 0.00 C ATOM 364 C PRO A 25 -6.382 -12.575 1.429 1.00 0.00 C ATOM 365 O PRO A 25 -6.951 -13.334 0.668 1.00 0.00 O ATOM 366 CB PRO A 25 -6.938 -13.745 3.586 1.00 0.00 C ATOM 367 CG PRO A 25 -8.347 -14.210 3.402 1.00 0.00 C ATOM 368 CD PRO A 25 -9.210 -12.981 3.274 1.00 0.00 C ATOM 0 HA PRO A 25 -6.168 -11.709 3.349 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -6.230 -14.456 3.160 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -6.691 -13.644 4.643 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -8.433 -14.834 2.513 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -8.665 -14.817 4.250 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.988 -13.117 2.522 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.712 -12.747 4.213 1.00 0.00 H new ATOM 376 N GLY A 26 -5.342 -11.874 1.047 1.00 0.00 N ATOM 377 CA GLY A 26 -4.828 -11.997 -0.348 1.00 0.00 C ATOM 378 C GLY A 26 -5.749 -11.218 -1.287 1.00 0.00 C ATOM 379 O GLY A 26 -6.440 -11.790 -2.107 1.00 0.00 O ATOM 0 H GLY A 26 -4.829 -11.223 1.642 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.811 -11.609 -0.410 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.788 -13.045 -0.644 1.00 0.00 H new ATOM 383 N THR A 27 -5.767 -9.918 -1.162 1.00 0.00 N ATOM 384 CA THR A 27 -6.648 -9.085 -2.030 1.00 0.00 C ATOM 385 C THR A 27 -5.810 -8.054 -2.796 1.00 0.00 C ATOM 386 O THR A 27 -5.070 -7.290 -2.212 1.00 0.00 O ATOM 387 CB THR A 27 -7.612 -8.403 -1.041 1.00 0.00 C ATOM 388 OG1 THR A 27 -8.545 -9.362 -0.564 1.00 0.00 O ATOM 389 CG2 THR A 27 -8.373 -7.252 -1.718 1.00 0.00 C ATOM 0 H THR A 27 -5.205 -9.394 -0.491 1.00 0.00 H new ATOM 0 HA THR A 27 -7.180 -9.664 -2.784 1.00 0.00 H new ATOM 0 HB THR A 27 -7.030 -7.995 -0.215 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.391 -9.265 -1.050 1.00 0.00 H new ATOM 0 HG21 THR A 27 -9.047 -6.788 -0.998 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.662 -6.510 -2.081 1.00 0.00 H new ATOM 0 HG23 THR A 27 -8.951 -7.641 -2.556 1.00 0.00 H new ATOM 397 N LYS A 28 -5.938 -8.018 -4.100 1.00 0.00 N ATOM 398 CA LYS A 28 -5.166 -7.028 -4.908 1.00 0.00 C ATOM 399 C LYS A 28 -5.513 -5.604 -4.457 1.00 0.00 C ATOM 400 O LYS A 28 -6.658 -5.202 -4.506 1.00 0.00 O ATOM 401 CB LYS A 28 -5.616 -7.249 -6.354 1.00 0.00 C ATOM 402 CG LYS A 28 -4.640 -8.199 -7.056 1.00 0.00 C ATOM 403 CD LYS A 28 -5.420 -9.162 -7.952 1.00 0.00 C ATOM 404 CE LYS A 28 -4.476 -10.241 -8.486 1.00 0.00 C ATOM 405 NZ LYS A 28 -5.285 -11.491 -8.484 1.00 0.00 N ATOM 0 H LYS A 28 -6.546 -8.634 -4.639 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.089 -7.154 -4.794 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.623 -7.667 -6.373 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.656 -6.297 -6.883 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.926 -7.629 -7.651 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.065 -8.758 -6.317 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.233 -9.621 -7.389 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.873 -8.618 -8.781 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.126 -9.998 -9.489 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.593 -10.341 -7.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.707 -12.279 -8.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.599 -11.700 -7.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.115 -11.368 -9.098 1.00 0.00 H new ATOM 419 N PHE A 29 -4.537 -4.839 -4.013 1.00 0.00 N ATOM 420 CA PHE A 29 -4.819 -3.432 -3.555 1.00 0.00 C ATOM 421 C PHE A 29 -5.660 -2.677 -4.597 1.00 0.00 C ATOM 422 O PHE A 29 -6.610 -1.994 -4.262 1.00 0.00 O ATOM 423 CB PHE A 29 -3.439 -2.782 -3.397 1.00 0.00 C ATOM 424 CG PHE A 29 -3.592 -1.333 -2.986 1.00 0.00 C ATOM 425 CD1 PHE A 29 -3.749 -0.347 -3.966 1.00 0.00 C ATOM 426 CD2 PHE A 29 -3.577 -0.979 -1.632 1.00 0.00 C ATOM 427 CE1 PHE A 29 -3.890 0.995 -3.593 1.00 0.00 C ATOM 428 CE2 PHE A 29 -3.719 0.362 -1.258 1.00 0.00 C ATOM 429 CZ PHE A 29 -3.874 1.349 -2.238 1.00 0.00 C ATOM 0 H PHE A 29 -3.560 -5.126 -3.948 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.390 -3.412 -2.626 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.858 -3.321 -2.649 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -2.888 -2.846 -4.336 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -3.761 -0.621 -5.011 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.456 -1.741 -0.876 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.011 1.756 -4.349 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.709 0.635 -0.213 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.981 2.384 -1.949 1.00 0.00 H new ATOM 439 N GLU A 30 -5.319 -2.808 -5.853 1.00 0.00 N ATOM 440 CA GLU A 30 -6.103 -2.113 -6.918 1.00 0.00 C ATOM 441 C GLU A 30 -7.533 -2.667 -6.978 1.00 0.00 C ATOM 442 O GLU A 30 -8.421 -2.043 -7.528 1.00 0.00 O ATOM 443 CB GLU A 30 -5.361 -2.406 -8.221 1.00 0.00 C ATOM 444 CG GLU A 30 -4.418 -1.248 -8.551 1.00 0.00 C ATOM 445 CD GLU A 30 -4.266 -1.132 -10.069 1.00 0.00 C ATOM 446 OE1 GLU A 30 -4.085 -2.156 -10.707 1.00 0.00 O ATOM 447 OE2 GLU A 30 -4.333 -0.020 -10.568 1.00 0.00 O ATOM 0 H GLU A 30 -4.533 -3.365 -6.187 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.186 -1.043 -6.730 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.795 -3.333 -8.128 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -6.075 -2.549 -9.033 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.811 -0.317 -8.142 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.445 -1.414 -8.089 1.00 0.00 H new ATOM 454 N GLU A 31 -7.762 -3.833 -6.417 1.00 0.00 N ATOM 455 CA GLU A 31 -9.133 -4.426 -6.445 1.00 0.00 C ATOM 456 C GLU A 31 -9.888 -4.147 -5.135 1.00 0.00 C ATOM 457 O GLU A 31 -11.070 -4.421 -5.034 1.00 0.00 O ATOM 458 CB GLU A 31 -8.909 -5.926 -6.620 1.00 0.00 C ATOM 459 CG GLU A 31 -8.559 -6.223 -8.080 1.00 0.00 C ATOM 460 CD GLU A 31 -9.841 -6.510 -8.864 1.00 0.00 C ATOM 461 OE1 GLU A 31 -10.293 -7.643 -8.827 1.00 0.00 O ATOM 462 OE2 GLU A 31 -10.350 -5.593 -9.487 1.00 0.00 O ATOM 0 H GLU A 31 -7.057 -4.397 -5.942 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.739 -3.999 -7.244 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.105 -6.263 -5.966 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -9.806 -6.475 -6.331 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -8.034 -5.375 -8.519 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.886 -7.079 -8.137 1.00 0.00 H new ATOM 469 N LEU A 32 -9.228 -3.606 -4.132 1.00 0.00 N ATOM 470 CA LEU A 32 -9.933 -3.317 -2.840 1.00 0.00 C ATOM 471 C LEU A 32 -11.134 -2.385 -3.095 1.00 0.00 C ATOM 472 O LEU A 32 -11.152 -1.672 -4.079 1.00 0.00 O ATOM 473 CB LEU A 32 -8.889 -2.632 -1.948 1.00 0.00 C ATOM 474 CG LEU A 32 -8.296 -3.647 -0.964 1.00 0.00 C ATOM 475 CD1 LEU A 32 -7.119 -3.008 -0.224 1.00 0.00 C ATOM 476 CD2 LEU A 32 -9.358 -4.074 0.053 1.00 0.00 C ATOM 0 H LEU A 32 -8.240 -3.355 -4.153 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.324 -4.220 -2.371 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -8.098 -2.204 -2.563 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.349 -1.809 -1.401 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.956 -4.522 -1.517 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.696 -3.728 0.476 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.356 -2.709 -0.943 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -7.466 -2.131 0.322 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -8.927 -4.795 0.748 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -9.705 -3.201 0.605 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -10.199 -4.531 -0.469 1.00 0.00 H new ATOM 488 N PRO A 33 -12.114 -2.430 -2.218 1.00 0.00 N ATOM 489 CA PRO A 33 -13.318 -1.589 -2.395 1.00 0.00 C ATOM 490 C PRO A 33 -13.090 -0.186 -1.830 1.00 0.00 C ATOM 491 O PRO A 33 -12.001 0.153 -1.405 1.00 0.00 O ATOM 492 CB PRO A 33 -14.383 -2.326 -1.590 1.00 0.00 C ATOM 493 CG PRO A 33 -13.638 -3.115 -0.553 1.00 0.00 C ATOM 494 CD PRO A 33 -12.200 -3.247 -1.000 1.00 0.00 C ATOM 0 HA PRO A 33 -13.590 -1.451 -3.441 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -15.076 -1.625 -1.125 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -14.974 -2.981 -2.230 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -13.691 -2.616 0.414 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -14.089 -4.100 -0.428 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.512 -2.890 -0.234 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.941 -4.287 -1.201 1.00 0.00 H new ATOM 502 N ASP A 34 -14.116 0.628 -1.820 1.00 0.00 N ATOM 503 CA ASP A 34 -13.972 2.014 -1.277 1.00 0.00 C ATOM 504 C ASP A 34 -13.792 1.977 0.242 1.00 0.00 C ATOM 505 O ASP A 34 -13.332 2.935 0.836 1.00 0.00 O ATOM 506 CB ASP A 34 -15.266 2.738 -1.651 1.00 0.00 C ATOM 507 CG ASP A 34 -15.172 4.203 -1.226 1.00 0.00 C ATOM 508 OD1 ASP A 34 -15.320 4.468 -0.045 1.00 0.00 O ATOM 509 OD2 ASP A 34 -14.955 5.038 -2.090 1.00 0.00 O ATOM 0 H ASP A 34 -15.047 0.393 -2.164 1.00 0.00 H new ATOM 0 HA ASP A 34 -13.097 2.520 -1.685 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -15.435 2.670 -2.726 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -16.116 2.261 -1.164 1.00 0.00 H new ATOM 514 N ASP A 35 -14.126 0.876 0.873 1.00 0.00 N ATOM 515 CA ASP A 35 -13.944 0.781 2.352 1.00 0.00 C ATOM 516 C ASP A 35 -12.458 0.931 2.709 1.00 0.00 C ATOM 517 O ASP A 35 -12.113 1.180 3.849 1.00 0.00 O ATOM 518 CB ASP A 35 -14.449 -0.613 2.735 1.00 0.00 C ATOM 519 CG ASP A 35 -14.697 -0.670 4.243 1.00 0.00 C ATOM 520 OD1 ASP A 35 -13.758 -0.440 4.987 1.00 0.00 O ATOM 521 OD2 ASP A 35 -15.822 -0.943 4.628 1.00 0.00 O ATOM 0 H ASP A 35 -14.515 0.044 0.428 1.00 0.00 H new ATOM 0 HA ASP A 35 -14.484 1.565 2.883 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -15.369 -0.839 2.196 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -13.717 -1.368 2.447 1.00 0.00 H new ATOM 526 N TRP A 36 -11.574 0.788 1.743 1.00 0.00 N ATOM 527 CA TRP A 36 -10.117 0.929 2.032 1.00 0.00 C ATOM 528 C TRP A 36 -9.586 2.226 1.411 1.00 0.00 C ATOM 529 O TRP A 36 -9.603 2.401 0.208 1.00 0.00 O ATOM 530 CB TRP A 36 -9.459 -0.292 1.379 1.00 0.00 C ATOM 531 CG TRP A 36 -8.210 -0.638 2.129 1.00 0.00 C ATOM 532 CD1 TRP A 36 -8.040 -1.738 2.900 1.00 0.00 C ATOM 533 CD2 TRP A 36 -6.958 0.104 2.196 1.00 0.00 C ATOM 534 NE1 TRP A 36 -6.765 -1.716 3.434 1.00 0.00 N ATOM 535 CE2 TRP A 36 -6.060 -0.602 3.031 1.00 0.00 C ATOM 536 CE3 TRP A 36 -6.519 1.309 1.620 1.00 0.00 C ATOM 537 CZ2 TRP A 36 -4.773 -0.128 3.284 1.00 0.00 C ATOM 538 CZ3 TRP A 36 -5.227 1.788 1.872 1.00 0.00 C ATOM 539 CH2 TRP A 36 -4.354 1.071 2.703 1.00 0.00 C ATOM 0 H TRP A 36 -11.804 0.580 0.771 1.00 0.00 H new ATOM 0 HA TRP A 36 -9.908 0.976 3.101 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -10.147 -1.137 1.385 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -9.224 -0.079 0.336 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -8.779 -2.507 3.070 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -6.391 -2.437 4.051 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -7.183 1.870 0.978 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.105 -0.684 3.925 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -4.901 2.715 1.424 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -3.359 1.445 2.893 1.00 0.00 H new ATOM 550 N VAL A 37 -9.109 3.134 2.228 1.00 0.00 N ATOM 551 CA VAL A 37 -8.566 4.426 1.708 1.00 0.00 C ATOM 552 C VAL A 37 -7.969 5.221 2.872 1.00 0.00 C ATOM 553 O VAL A 37 -8.638 5.503 3.849 1.00 0.00 O ATOM 554 CB VAL A 37 -9.764 5.168 1.089 1.00 0.00 C ATOM 555 CG1 VAL A 37 -10.838 5.414 2.153 1.00 0.00 C ATOM 556 CG2 VAL A 37 -9.296 6.511 0.515 1.00 0.00 C ATOM 0 H VAL A 37 -9.073 3.033 3.242 1.00 0.00 H new ATOM 0 HA VAL A 37 -7.778 4.282 0.968 1.00 0.00 H new ATOM 0 HB VAL A 37 -10.186 4.556 0.292 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -11.681 5.940 1.704 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -11.178 4.459 2.555 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -10.421 6.018 2.958 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -10.145 7.035 0.077 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -8.867 7.118 1.312 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -8.543 6.336 -0.253 1.00 0.00 H new ATOM 687 N GLU A 47 -3.440 6.980 -4.963 1.00 0.00 N ATOM 688 CA GLU A 47 -2.596 7.758 -4.006 1.00 0.00 C ATOM 689 C GLU A 47 -1.423 6.905 -3.511 1.00 0.00 C ATOM 690 O GLU A 47 -0.356 7.412 -3.226 1.00 0.00 O ATOM 691 CB GLU A 47 -3.529 8.111 -2.850 1.00 0.00 C ATOM 692 CG GLU A 47 -2.889 9.206 -1.994 1.00 0.00 C ATOM 693 CD GLU A 47 -3.145 10.570 -2.636 1.00 0.00 C ATOM 694 OE1 GLU A 47 -3.003 10.671 -3.843 1.00 0.00 O ATOM 695 OE2 GLU A 47 -3.478 11.492 -1.908 1.00 0.00 O ATOM 0 HA GLU A 47 -2.165 8.646 -4.468 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.490 8.451 -3.235 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -3.724 7.227 -2.243 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -3.303 9.183 -0.986 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.817 9.031 -1.902 1.00 0.00 H new ATOM 702 N PHE A 48 -1.617 5.615 -3.408 1.00 0.00 N ATOM 703 CA PHE A 48 -0.520 4.717 -2.929 1.00 0.00 C ATOM 704 C PHE A 48 0.468 4.423 -4.066 1.00 0.00 C ATOM 705 O PHE A 48 0.403 5.010 -5.129 1.00 0.00 O ATOM 706 CB PHE A 48 -1.216 3.421 -2.520 1.00 0.00 C ATOM 707 CG PHE A 48 -1.676 3.462 -1.080 1.00 0.00 C ATOM 708 CD1 PHE A 48 -2.285 4.606 -0.531 1.00 0.00 C ATOM 709 CD2 PHE A 48 -1.512 2.317 -0.298 1.00 0.00 C ATOM 710 CE1 PHE A 48 -2.724 4.589 0.796 1.00 0.00 C ATOM 711 CE2 PHE A 48 -1.946 2.305 1.031 1.00 0.00 C ATOM 712 CZ PHE A 48 -2.552 3.440 1.578 1.00 0.00 C ATOM 0 H PHE A 48 -2.491 5.142 -3.636 1.00 0.00 H new ATOM 0 HA PHE A 48 0.041 5.170 -2.112 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -2.073 3.247 -3.171 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.534 2.582 -2.660 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -2.413 5.494 -1.133 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -1.049 1.438 -0.721 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -3.197 5.463 1.219 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.813 1.419 1.635 1.00 0.00 H new ATOM 0 HZ PHE A 48 -2.888 3.431 2.604 1.00 0.00 H new ATOM 722 N GLU A 49 1.370 3.496 -3.848 1.00 0.00 N ATOM 723 CA GLU A 49 2.357 3.125 -4.897 1.00 0.00 C ATOM 724 C GLU A 49 2.939 1.740 -4.591 1.00 0.00 C ATOM 725 O GLU A 49 3.459 1.507 -3.518 1.00 0.00 O ATOM 726 CB GLU A 49 3.443 4.199 -4.832 1.00 0.00 C ATOM 727 CG GLU A 49 4.214 4.223 -6.154 1.00 0.00 C ATOM 728 CD GLU A 49 5.178 5.411 -6.163 1.00 0.00 C ATOM 729 OE1 GLU A 49 6.199 5.324 -5.503 1.00 0.00 O ATOM 730 OE2 GLU A 49 4.877 6.387 -6.832 1.00 0.00 O ATOM 0 H GLU A 49 1.461 2.977 -2.975 1.00 0.00 H new ATOM 0 HA GLU A 49 1.910 3.074 -5.890 1.00 0.00 H new ATOM 0 HB2 GLU A 49 2.995 5.174 -4.642 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.123 3.994 -4.005 1.00 0.00 H new ATOM 0 HG2 GLU A 49 4.767 3.292 -6.282 1.00 0.00 H new ATOM 0 HG3 GLU A 49 3.519 4.299 -6.991 1.00 0.00 H new ATOM 737 N LYS A 50 2.846 0.816 -5.518 1.00 0.00 N ATOM 738 CA LYS A 50 3.383 -0.566 -5.273 1.00 0.00 C ATOM 739 C LYS A 50 4.841 -0.521 -4.797 1.00 0.00 C ATOM 740 O LYS A 50 5.442 0.532 -4.702 1.00 0.00 O ATOM 741 CB LYS A 50 3.292 -1.286 -6.620 1.00 0.00 C ATOM 742 CG LYS A 50 1.902 -1.894 -6.781 1.00 0.00 C ATOM 743 CD LYS A 50 1.895 -2.839 -7.984 1.00 0.00 C ATOM 744 CE LYS A 50 2.239 -4.256 -7.521 1.00 0.00 C ATOM 745 NZ LYS A 50 2.389 -5.045 -8.775 1.00 0.00 N ATOM 0 H LYS A 50 2.422 0.957 -6.435 1.00 0.00 H new ATOM 0 HA LYS A 50 2.816 -1.075 -4.493 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.491 -0.587 -7.432 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.051 -2.066 -6.679 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.624 -2.436 -5.877 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.162 -1.106 -6.920 1.00 0.00 H new ATOM 0 HD2 LYS A 50 0.916 -2.829 -8.462 1.00 0.00 H new ATOM 0 HD3 LYS A 50 2.617 -2.503 -8.728 1.00 0.00 H new ATOM 0 HE2 LYS A 50 3.158 -4.268 -6.935 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.452 -4.666 -6.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.675 -6.017 -8.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.482 -5.064 -9.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.114 -4.606 -9.377 1.00 0.00 H new ATOM 759 N LEU A 51 5.403 -1.664 -4.496 1.00 0.00 N ATOM 760 CA LEU A 51 6.818 -1.713 -4.022 1.00 0.00 C ATOM 761 C LEU A 51 7.775 -1.878 -5.206 1.00 0.00 C ATOM 762 O LEU A 51 8.928 -1.493 -5.140 1.00 0.00 O ATOM 763 CB LEU A 51 6.880 -2.938 -3.107 1.00 0.00 C ATOM 764 CG LEU A 51 8.225 -2.967 -2.378 1.00 0.00 C ATOM 765 CD1 LEU A 51 8.031 -3.535 -0.971 1.00 0.00 C ATOM 766 CD2 LEU A 51 9.205 -3.852 -3.152 1.00 0.00 C ATOM 0 H LEU A 51 4.939 -2.570 -4.559 1.00 0.00 H new ATOM 0 HA LEU A 51 7.113 -0.799 -3.507 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.064 -2.907 -2.385 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.753 -3.849 -3.692 1.00 0.00 H new ATOM 0 HG LEU A 51 8.623 -1.954 -2.310 1.00 0.00 H new ATOM 0 HD11 LEU A 51 8.989 -3.556 -0.452 1.00 0.00 H new ATOM 0 HD12 LEU A 51 7.332 -2.907 -0.418 1.00 0.00 H new ATOM 0 HD13 LEU A 51 7.633 -4.548 -1.039 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.164 -3.873 -2.633 1.00 0.00 H new ATOM 0 HD22 LEU A 51 8.806 -4.864 -3.219 1.00 0.00 H new ATOM 0 HD23 LEU A 51 9.344 -3.450 -4.155 1.00 0.00 H new ATOM 778 N GLU A 52 7.309 -2.453 -6.290 1.00 0.00 N ATOM 779 CA GLU A 52 8.185 -2.655 -7.488 1.00 0.00 C ATOM 780 C GLU A 52 8.870 -1.341 -7.894 1.00 0.00 C ATOM 781 O GLU A 52 9.960 -1.338 -8.431 1.00 0.00 O ATOM 782 CB GLU A 52 7.247 -3.138 -8.602 1.00 0.00 C ATOM 783 CG GLU A 52 6.149 -2.098 -8.849 1.00 0.00 C ATOM 784 CD GLU A 52 5.287 -2.534 -10.034 1.00 0.00 C ATOM 785 OE1 GLU A 52 4.400 -3.347 -9.829 1.00 0.00 O ATOM 786 OE2 GLU A 52 5.526 -2.050 -11.127 1.00 0.00 O ATOM 0 H GLU A 52 6.353 -2.793 -6.396 1.00 0.00 H new ATOM 0 HA GLU A 52 8.981 -3.372 -7.286 1.00 0.00 H new ATOM 0 HB2 GLU A 52 7.813 -3.306 -9.518 1.00 0.00 H new ATOM 0 HB3 GLU A 52 6.800 -4.092 -8.324 1.00 0.00 H new ATOM 0 HG2 GLU A 52 5.531 -1.988 -7.958 1.00 0.00 H new ATOM 0 HG3 GLU A 52 6.595 -1.124 -9.050 1.00 0.00 H new