USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 207 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 Set 1.1: A 13 THR OG1 : rot -81:sc= 1.25 USER MOD Set 1.2: A 14 ASN : amide:sc= 1.19 K(o=2.4,f=1.1) USER MOD Single : A 1 LEU N :NH3+ -159:sc= -1.24 (180deg=-2.18!) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 158:sc= -0.699 (180deg=-1.31) USER MOD Single : A 19 LYS NZ :NH3+ -171:sc=-0.00876 (180deg=-0.114) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -13.614 8.350 -0.094 1.00 0.00 N ATOM 2 CA LEU A 1 -13.384 7.694 1.208 1.00 0.00 C ATOM 3 C LEU A 1 -14.035 6.321 1.216 1.00 0.00 C ATOM 4 O LEU A 1 -15.224 6.186 1.510 1.00 0.00 O ATOM 5 CB LEU A 1 -13.950 8.533 2.364 1.00 0.00 C ATOM 6 CG LEU A 1 -13.401 9.958 2.498 1.00 0.00 C ATOM 7 CD1 LEU A 1 -14.138 10.915 1.575 1.00 0.00 C ATOM 8 CD2 LEU A 1 -13.498 10.430 3.940 1.00 0.00 C ATOM 0 H1 LEU A 1 -12.903 9.095 -0.238 1.00 0.00 H new ATOM 0 H2 LEU A 1 -13.537 7.646 -0.856 1.00 0.00 H new ATOM 0 H3 LEU A 1 -14.565 8.772 -0.107 1.00 0.00 H new ATOM 0 HA LEU A 1 -12.308 7.596 1.349 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -15.032 8.592 2.246 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -13.759 8.003 3.297 1.00 0.00 H new ATOM 0 HG LEU A 1 -12.351 9.946 2.204 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -13.729 11.919 1.690 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -14.017 10.590 0.542 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -15.198 10.924 1.831 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -13.104 11.443 4.018 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -14.541 10.420 4.257 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -12.918 9.765 4.580 1.00 0.00 H new ATOM 22 N ARG A 2 -13.258 5.306 0.875 1.00 0.00 N ATOM 23 CA ARG A 2 -13.748 3.938 0.864 1.00 0.00 C ATOM 24 C ARG A 2 -12.669 3.013 1.385 1.00 0.00 C ATOM 25 O ARG A 2 -11.505 3.120 0.998 1.00 0.00 O ATOM 26 CB ARG A 2 -14.125 3.514 -0.549 1.00 0.00 C ATOM 27 CG ARG A 2 -14.968 2.246 -0.605 1.00 0.00 C ATOM 28 CD ARG A 2 -16.312 2.437 0.087 1.00 0.00 C ATOM 29 NE ARG A 2 -17.086 3.520 -0.514 1.00 0.00 N ATOM 30 CZ ARG A 2 -18.112 4.130 0.079 1.00 0.00 C ATOM 31 NH1 ARG A 2 -18.495 3.766 1.297 1.00 0.00 N ATOM 32 NH2 ARG A 2 -18.758 5.104 -0.553 1.00 0.00 N ATOM 0 H ARG A 2 -12.281 5.405 0.601 1.00 0.00 H new ATOM 0 HA ARG A 2 -14.632 3.881 1.499 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -14.673 4.325 -1.028 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -13.214 3.360 -1.127 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -15.130 1.962 -1.645 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -14.427 1.427 -0.131 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -16.883 1.510 0.033 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -16.149 2.650 1.143 1.00 0.00 H new ATOM 0 HE ARG A 2 -16.824 3.830 -1.450 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -18.003 3.016 1.783 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -19.281 4.236 1.746 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -18.468 5.384 -1.490 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -19.543 5.572 -0.101 1.00 0.00 H new ATOM 46 N LEU A 3 -13.071 2.095 2.253 1.00 0.00 N ATOM 47 CA LEU A 3 -12.142 1.169 2.879 1.00 0.00 C ATOM 48 C LEU A 3 -11.387 0.337 1.866 1.00 0.00 C ATOM 49 O LEU A 3 -10.274 -0.107 2.134 1.00 0.00 O ATOM 50 CB LEU A 3 -12.853 0.250 3.873 1.00 0.00 C ATOM 51 CG LEU A 3 -14.231 -0.270 3.453 1.00 0.00 C ATOM 52 CD1 LEU A 3 -14.110 -1.419 2.467 1.00 0.00 C ATOM 53 CD2 LEU A 3 -15.009 -0.706 4.674 1.00 0.00 C ATOM 0 H LEU A 3 -14.042 1.973 2.540 1.00 0.00 H new ATOM 0 HA LEU A 3 -11.419 1.783 3.417 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.209 -0.608 4.067 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -12.963 0.786 4.816 1.00 0.00 H new ATOM 0 HG LEU A 3 -14.765 0.540 2.956 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -15.105 -1.766 2.188 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.581 -1.080 1.576 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.557 -2.237 2.928 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -15.988 -1.075 4.369 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -14.466 -1.500 5.187 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -15.134 0.142 5.347 1.00 0.00 H new ATOM 65 N ILE A 4 -11.995 0.114 0.717 1.00 0.00 N ATOM 66 CA ILE A 4 -11.331 -0.616 -0.343 1.00 0.00 C ATOM 67 C ILE A 4 -10.060 0.115 -0.763 1.00 0.00 C ATOM 68 O ILE A 4 -8.999 -0.488 -0.887 1.00 0.00 O ATOM 69 CB ILE A 4 -12.249 -0.815 -1.570 1.00 0.00 C ATOM 70 CG1 ILE A 4 -13.464 -1.674 -1.202 1.00 0.00 C ATOM 71 CG2 ILE A 4 -11.483 -1.442 -2.731 1.00 0.00 C ATOM 72 CD1 ILE A 4 -13.111 -3.069 -0.727 1.00 0.00 C ATOM 0 H ILE A 4 -12.941 0.426 0.495 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.078 -1.602 0.046 1.00 0.00 H new ATOM 0 HB ILE A 4 -12.602 0.166 -1.888 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -14.031 -1.168 -0.421 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -14.118 -1.752 -2.071 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -12.153 -1.571 -3.581 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.656 -0.791 -3.015 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -11.092 -2.413 -2.427 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -14.024 -3.613 -0.486 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -12.571 -3.596 -1.514 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.483 -3.003 0.162 1.00 0.00 H new ATOM 84 N HIS A 5 -10.163 1.426 -0.935 1.00 0.00 N ATOM 85 CA HIS A 5 -9.013 2.234 -1.314 1.00 0.00 C ATOM 86 C HIS A 5 -8.084 2.413 -0.124 1.00 0.00 C ATOM 87 O HIS A 5 -6.875 2.592 -0.287 1.00 0.00 O ATOM 88 CB HIS A 5 -9.450 3.597 -1.859 1.00 0.00 C ATOM 89 CG HIS A 5 -10.093 3.526 -3.205 1.00 0.00 C ATOM 90 ND1 HIS A 5 -9.513 4.039 -4.340 1.00 0.00 N ATOM 91 CD2 HIS A 5 -11.276 3.000 -3.595 1.00 0.00 C ATOM 92 CE1 HIS A 5 -10.310 3.832 -5.369 1.00 0.00 C ATOM 93 NE2 HIS A 5 -11.388 3.201 -4.946 1.00 0.00 N ATOM 0 H HIS A 5 -11.030 1.951 -0.818 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.477 1.712 -2.107 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.147 4.053 -1.156 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.580 4.252 -1.915 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -11.999 2.511 -2.959 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -10.113 4.129 -6.388 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -12.174 2.911 -5.527 1.00 0.00 H new ATOM 102 N ALA A 6 -8.655 2.343 1.073 1.00 0.00 N ATOM 103 CA ALA A 6 -7.880 2.454 2.297 1.00 0.00 C ATOM 104 C ALA A 6 -6.953 1.256 2.456 1.00 0.00 C ATOM 105 O ALA A 6 -5.755 1.418 2.689 1.00 0.00 O ATOM 106 CB ALA A 6 -8.797 2.585 3.502 1.00 0.00 C ATOM 0 H ALA A 6 -9.656 2.209 1.219 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.268 3.354 2.234 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -8.197 2.667 4.408 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.415 3.477 3.394 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.438 1.706 3.569 1.00 0.00 H new ATOM 112 N VAL A 7 -7.500 0.053 2.308 1.00 0.00 N ATOM 113 CA VAL A 7 -6.696 -1.153 2.441 1.00 0.00 C ATOM 114 C VAL A 7 -5.750 -1.312 1.250 1.00 0.00 C ATOM 115 O VAL A 7 -4.609 -1.739 1.417 1.00 0.00 O ATOM 116 CB VAL A 7 -7.568 -2.420 2.614 1.00 0.00 C ATOM 117 CG1 VAL A 7 -8.542 -2.577 1.464 1.00 0.00 C ATOM 118 CG2 VAL A 7 -6.699 -3.663 2.754 1.00 0.00 C ATOM 0 H VAL A 7 -8.485 -0.110 2.098 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.102 -1.041 3.348 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.146 -2.301 3.530 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.140 -3.476 1.614 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.198 -1.707 1.421 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.990 -2.661 0.528 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.335 -4.540 2.874 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.085 -3.780 1.861 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.054 -3.560 3.627 1.00 0.00 H new ATOM 128 N ARG A 8 -6.213 -0.945 0.055 1.00 0.00 N ATOM 129 CA ARG A 8 -5.365 -0.978 -1.129 1.00 0.00 C ATOM 130 C ARG A 8 -4.139 -0.103 -0.933 1.00 0.00 C ATOM 131 O ARG A 8 -3.011 -0.586 -0.996 1.00 0.00 O ATOM 132 CB ARG A 8 -6.135 -0.535 -2.374 1.00 0.00 C ATOM 133 CG ARG A 8 -6.619 -1.693 -3.234 1.00 0.00 C ATOM 134 CD ARG A 8 -7.629 -2.567 -2.508 1.00 0.00 C ATOM 135 NE ARG A 8 -8.043 -3.709 -3.318 1.00 0.00 N ATOM 136 CZ ARG A 8 -9.003 -4.565 -2.973 1.00 0.00 C ATOM 137 NH1 ARG A 8 -9.678 -4.403 -1.842 1.00 0.00 N ATOM 138 NH2 ARG A 8 -9.286 -5.585 -3.770 1.00 0.00 N ATOM 0 H ARG A 8 -7.166 -0.624 -0.115 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.042 -2.008 -1.277 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.993 0.062 -2.067 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.496 0.111 -2.976 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.069 -1.302 -4.146 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.766 -2.301 -3.535 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.195 -2.923 -1.573 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.504 -1.971 -2.247 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.566 -3.861 -4.206 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.463 -3.617 -1.228 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.412 -5.064 -1.587 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.770 -5.710 -4.641 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.020 -6.245 -3.513 1.00 0.00 H new ATOM 152 N GLY A 9 -4.369 1.176 -0.659 1.00 0.00 N ATOM 153 CA GLY A 9 -3.271 2.103 -0.445 1.00 0.00 C ATOM 154 C GLY A 9 -2.364 1.663 0.687 1.00 0.00 C ATOM 155 O GLY A 9 -1.172 1.975 0.697 1.00 0.00 O ATOM 0 H GLY A 9 -5.298 1.589 -0.581 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.688 2.192 -1.362 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.671 3.093 -0.224 1.00 0.00 H new ATOM 159 N TYR A 10 -2.934 0.929 1.637 1.00 0.00 N ATOM 160 CA TYR A 10 -2.175 0.372 2.745 1.00 0.00 C ATOM 161 C TYR A 10 -1.083 -0.571 2.243 1.00 0.00 C ATOM 162 O TYR A 10 0.102 -0.284 2.394 1.00 0.00 O ATOM 163 CB TYR A 10 -3.110 -0.356 3.724 1.00 0.00 C ATOM 164 CG TYR A 10 -2.408 -1.326 4.650 1.00 0.00 C ATOM 165 CD1 TYR A 10 -2.544 -2.698 4.472 1.00 0.00 C ATOM 166 CD2 TYR A 10 -1.603 -0.877 5.691 1.00 0.00 C ATOM 167 CE1 TYR A 10 -1.900 -3.593 5.302 1.00 0.00 C ATOM 168 CE2 TYR A 10 -0.957 -1.768 6.527 1.00 0.00 C ATOM 169 CZ TYR A 10 -1.108 -3.125 6.327 1.00 0.00 C ATOM 170 OH TYR A 10 -0.464 -4.015 7.156 1.00 0.00 O ATOM 0 H TYR A 10 -3.929 0.706 1.659 1.00 0.00 H new ATOM 0 HA TYR A 10 -1.692 1.195 3.272 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.637 0.385 4.325 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.864 -0.898 3.153 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.164 -3.070 3.670 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.481 0.184 5.849 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.017 -4.656 5.148 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.337 -1.404 7.333 1.00 0.00 H new ATOM 0 HH TYR A 10 0.054 -3.522 7.826 1.00 0.00 H new ATOM 180 N TRP A 11 -1.471 -1.680 1.623 1.00 0.00 N ATOM 181 CA TRP A 11 -0.493 -2.690 1.243 1.00 0.00 C ATOM 182 C TRP A 11 0.368 -2.211 0.083 1.00 0.00 C ATOM 183 O TRP A 11 1.550 -2.536 0.007 1.00 0.00 O ATOM 184 CB TRP A 11 -1.156 -4.041 0.932 1.00 0.00 C ATOM 185 CG TRP A 11 -2.056 -4.075 -0.266 1.00 0.00 C ATOM 186 CD1 TRP A 11 -3.396 -3.829 -0.291 1.00 0.00 C ATOM 187 CD2 TRP A 11 -1.687 -4.420 -1.605 1.00 0.00 C ATOM 188 NE1 TRP A 11 -3.882 -3.989 -1.563 1.00 0.00 N ATOM 189 CE2 TRP A 11 -2.853 -4.351 -2.389 1.00 0.00 C ATOM 190 CE3 TRP A 11 -0.486 -4.774 -2.219 1.00 0.00 C ATOM 191 CZ2 TRP A 11 -2.852 -4.626 -3.751 1.00 0.00 C ATOM 192 CZ3 TRP A 11 -0.484 -5.047 -3.571 1.00 0.00 C ATOM 193 CH2 TRP A 11 -1.660 -4.973 -4.326 1.00 0.00 C ATOM 0 H TRP A 11 -2.436 -1.899 1.377 1.00 0.00 H new ATOM 0 HA TRP A 11 0.162 -2.847 2.100 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.371 -4.784 0.792 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -1.734 -4.348 1.804 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.989 -3.549 0.567 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.853 -3.859 -1.847 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.427 -4.833 -1.646 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.759 -4.568 -4.334 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.441 -5.323 -4.055 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -1.626 -5.194 -5.383 1.00 0.00 H new ATOM 204 N LEU A 12 -0.212 -1.396 -0.785 1.00 0.00 N ATOM 205 CA LEU A 12 0.507 -0.858 -1.929 1.00 0.00 C ATOM 206 C LEU A 12 1.732 -0.059 -1.498 1.00 0.00 C ATOM 207 O LEU A 12 2.733 -0.034 -2.204 1.00 0.00 O ATOM 208 CB LEU A 12 -0.426 0.009 -2.767 1.00 0.00 C ATOM 209 CG LEU A 12 -1.491 -0.766 -3.539 1.00 0.00 C ATOM 210 CD1 LEU A 12 -2.519 0.183 -4.132 1.00 0.00 C ATOM 211 CD2 LEU A 12 -0.849 -1.599 -4.638 1.00 0.00 C ATOM 0 H LEU A 12 -1.183 -1.092 -0.718 1.00 0.00 H new ATOM 0 HA LEU A 12 0.858 -1.696 -2.531 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.921 0.726 -2.112 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.171 0.583 -3.475 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.998 -1.435 -2.844 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.269 -0.389 -4.678 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.002 0.743 -3.331 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.024 0.876 -4.813 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.622 -2.145 -5.179 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.318 -0.944 -5.328 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.147 -2.306 -4.196 1.00 0.00 H new ATOM 223 N THR A 13 1.644 0.599 -0.350 1.00 0.00 N ATOM 224 CA THR A 13 2.768 1.362 0.182 1.00 0.00 C ATOM 225 C THR A 13 3.632 0.528 1.134 1.00 0.00 C ATOM 226 O THR A 13 4.780 0.874 1.412 1.00 0.00 O ATOM 227 CB THR A 13 2.278 2.624 0.914 1.00 0.00 C ATOM 228 OG1 THR A 13 1.235 2.282 1.836 1.00 0.00 O ATOM 229 CG2 THR A 13 1.764 3.655 -0.075 1.00 0.00 C ATOM 0 H THR A 13 0.806 0.621 0.232 1.00 0.00 H new ATOM 0 HA THR A 13 3.380 1.650 -0.672 1.00 0.00 H new ATOM 0 HB THR A 13 3.120 3.051 1.459 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.385 2.203 1.354 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.423 4.538 0.465 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.566 3.934 -0.759 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.934 3.233 -0.642 1.00 0.00 H new ATOM 237 N ASN A 14 3.084 -0.579 1.615 1.00 0.00 N ATOM 238 CA ASN A 14 3.732 -1.360 2.673 1.00 0.00 C ATOM 239 C ASN A 14 4.534 -2.539 2.136 1.00 0.00 C ATOM 240 O ASN A 14 5.517 -2.954 2.749 1.00 0.00 O ATOM 241 CB ASN A 14 2.682 -1.856 3.661 1.00 0.00 C ATOM 242 CG ASN A 14 2.449 -0.885 4.808 1.00 0.00 C ATOM 243 OD1 ASN A 14 3.064 -1.001 5.867 1.00 0.00 O ATOM 244 ND2 ASN A 14 1.564 0.077 4.607 1.00 0.00 N ATOM 0 H ASN A 14 2.194 -0.960 1.294 1.00 0.00 H new ATOM 0 HA ASN A 14 4.439 -0.697 3.172 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.742 -2.021 3.134 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.995 -2.819 4.064 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.372 0.755 5.344 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.074 0.141 3.715 1.00 0.00 H new ATOM 251 N LYS A 15 4.120 -3.087 0.999 1.00 0.00 N ATOM 252 CA LYS A 15 4.840 -4.207 0.390 1.00 0.00 C ATOM 253 C LYS A 15 6.142 -3.721 -0.219 1.00 0.00 C ATOM 254 O LYS A 15 7.015 -4.506 -0.590 1.00 0.00 O ATOM 255 CB LYS A 15 3.993 -4.863 -0.696 1.00 0.00 C ATOM 256 CG LYS A 15 2.623 -5.305 -0.217 1.00 0.00 C ATOM 257 CD LYS A 15 2.705 -6.382 0.854 1.00 0.00 C ATOM 258 CE LYS A 15 2.704 -7.783 0.257 1.00 0.00 C ATOM 259 NZ LYS A 15 3.877 -8.040 -0.619 1.00 0.00 N ATOM 0 H LYS A 15 3.297 -2.779 0.481 1.00 0.00 H new ATOM 0 HA LYS A 15 5.051 -4.939 1.169 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.871 -4.162 -1.522 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.528 -5.728 -1.088 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.083 -4.444 0.177 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.048 -5.681 -1.064 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.611 -6.240 1.442 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.862 -6.279 1.537 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.692 -8.516 1.064 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.789 -7.927 -0.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.036 -9.065 -0.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.697 -7.647 -1.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.720 -7.588 -0.211 1.00 0.00 H new ATOM 273 N VAL A 16 6.245 -2.417 -0.311 1.00 0.00 N ATOM 274 CA VAL A 16 7.388 -1.756 -0.904 1.00 0.00 C ATOM 275 C VAL A 16 8.588 -1.826 0.030 1.00 0.00 C ATOM 276 O VAL A 16 8.492 -1.432 1.195 1.00 0.00 O ATOM 277 CB VAL A 16 7.055 -0.281 -1.181 1.00 0.00 C ATOM 278 CG1 VAL A 16 8.030 0.323 -2.180 1.00 0.00 C ATOM 279 CG2 VAL A 16 5.616 -0.151 -1.656 1.00 0.00 C ATOM 0 H VAL A 16 5.529 -1.774 0.028 1.00 0.00 H new ATOM 0 HA VAL A 16 7.630 -2.262 -1.839 1.00 0.00 H new ATOM 0 HB VAL A 16 7.159 0.280 -0.252 1.00 0.00 H new ATOM 0 HG11 VAL A 16 7.770 1.367 -2.357 1.00 0.00 H new ATOM 0 HG12 VAL A 16 9.043 0.264 -1.781 1.00 0.00 H new ATOM 0 HG13 VAL A 16 7.977 -0.228 -3.119 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.390 0.898 -1.849 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.482 -0.726 -2.572 1.00 0.00 H new ATOM 0 HG23 VAL A 16 4.943 -0.531 -0.887 1.00 0.00 H new ATOM 289 N PRO A 17 9.723 -2.348 -0.454 1.00 0.00 N ATOM 290 CA PRO A 17 10.962 -2.382 0.321 1.00 0.00 C ATOM 291 C PRO A 17 11.414 -0.982 0.699 1.00 0.00 C ATOM 292 O PRO A 17 11.306 -0.049 -0.098 1.00 0.00 O ATOM 293 CB PRO A 17 11.977 -3.024 -0.624 1.00 0.00 C ATOM 294 CG PRO A 17 11.164 -3.729 -1.657 1.00 0.00 C ATOM 295 CD PRO A 17 9.888 -2.948 -1.787 1.00 0.00 C ATOM 0 HA PRO A 17 10.843 -2.928 1.257 1.00 0.00 H new ATOM 0 HB2 PRO A 17 12.622 -2.272 -1.078 1.00 0.00 H new ATOM 0 HB3 PRO A 17 12.625 -3.720 -0.091 1.00 0.00 H new ATOM 0 HG2 PRO A 17 11.694 -3.771 -2.609 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.963 -4.758 -1.359 1.00 0.00 H new ATOM 0 HD2 PRO A 17 9.959 -2.188 -2.565 1.00 0.00 H new ATOM 0 HD3 PRO A 17 9.047 -3.591 -2.046 1.00 0.00 H new ATOM 303 N ILE A 18 11.921 -0.831 1.908 1.00 0.00 N ATOM 304 CA ILE A 18 12.364 0.466 2.374 1.00 0.00 C ATOM 305 C ILE A 18 13.790 0.722 1.907 1.00 0.00 C ATOM 306 O ILE A 18 14.755 0.554 2.653 1.00 0.00 O ATOM 307 CB ILE A 18 12.271 0.587 3.912 1.00 0.00 C ATOM 308 CG1 ILE A 18 10.853 0.253 4.382 1.00 0.00 C ATOM 309 CG2 ILE A 18 12.658 1.991 4.359 1.00 0.00 C ATOM 310 CD1 ILE A 18 10.683 0.273 5.887 1.00 0.00 C ATOM 0 H ILE A 18 12.035 -1.588 2.582 1.00 0.00 H new ATOM 0 HA ILE A 18 11.702 1.220 1.949 1.00 0.00 H new ATOM 0 HB ILE A 18 12.966 -0.123 4.360 1.00 0.00 H new ATOM 0 HG12 ILE A 18 10.157 0.965 3.938 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.580 -0.734 4.009 1.00 0.00 H new ATOM 0 HG21 ILE A 18 12.587 2.060 5.445 1.00 0.00 H new ATOM 0 HG22 ILE A 18 13.681 2.203 4.048 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.983 2.716 3.905 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.652 0.026 6.140 1.00 0.00 H new ATOM 0 HD12 ILE A 18 11.352 -0.459 6.339 1.00 0.00 H new ATOM 0 HD13 ILE A 18 10.922 1.266 6.267 1.00 0.00 H new ATOM 322 N LYS A 19 13.912 1.113 0.647 1.00 0.00 N ATOM 323 CA LYS A 19 15.213 1.388 0.053 1.00 0.00 C ATOM 324 C LYS A 19 15.734 2.753 0.487 1.00 0.00 C ATOM 325 O LYS A 19 16.853 3.136 0.149 1.00 0.00 O ATOM 326 CB LYS A 19 15.129 1.321 -1.474 1.00 0.00 C ATOM 327 CG LYS A 19 14.659 -0.026 -2.003 1.00 0.00 C ATOM 328 CD LYS A 19 15.555 -1.167 -1.532 1.00 0.00 C ATOM 329 CE LYS A 19 16.986 -1.008 -2.023 1.00 0.00 C ATOM 330 NZ LYS A 19 17.078 -1.063 -3.503 1.00 0.00 N ATOM 0 H LYS A 19 13.123 1.247 0.014 1.00 0.00 H new ATOM 0 HA LYS A 19 15.910 0.626 0.403 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.449 2.097 -1.826 1.00 0.00 H new ATOM 0 HB3 LYS A 19 16.110 1.543 -1.893 1.00 0.00 H new ATOM 0 HG2 LYS A 19 13.636 -0.208 -1.674 1.00 0.00 H new ATOM 0 HG3 LYS A 19 14.644 -0.003 -3.093 1.00 0.00 H new ATOM 0 HD2 LYS A 19 15.548 -1.208 -0.443 1.00 0.00 H new ATOM 0 HD3 LYS A 19 15.153 -2.115 -1.889 1.00 0.00 H new ATOM 0 HE2 LYS A 19 17.386 -0.057 -1.670 1.00 0.00 H new ATOM 0 HE3 LYS A 19 17.606 -1.794 -1.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 18.078 -1.104 -3.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 16.584 -1.910 -3.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 16.637 -0.214 -3.910 1.00 0.00 H new ATOM 344 N ARG A 20 14.919 3.479 1.239 1.00 0.00 N ATOM 345 CA ARG A 20 15.306 4.791 1.729 1.00 0.00 C ATOM 346 C ARG A 20 16.045 4.648 3.056 1.00 0.00 C ATOM 347 O ARG A 20 15.515 4.065 4.006 1.00 0.00 O ATOM 348 CB ARG A 20 14.089 5.705 1.915 1.00 0.00 C ATOM 349 CG ARG A 20 13.218 5.869 0.674 1.00 0.00 C ATOM 350 CD ARG A 20 12.205 4.739 0.528 1.00 0.00 C ATOM 351 NE ARG A 20 11.227 4.725 1.617 1.00 0.00 N ATOM 352 CZ ARG A 20 10.200 3.875 1.693 1.00 0.00 C ATOM 353 NH1 ARG A 20 10.021 2.947 0.756 1.00 0.00 N ATOM 354 NH2 ARG A 20 9.354 3.951 2.712 1.00 0.00 N ATOM 0 H ARG A 20 13.986 3.180 1.522 1.00 0.00 H new ATOM 0 HA ARG A 20 15.960 5.246 0.986 1.00 0.00 H new ATOM 0 HB2 ARG A 20 13.475 5.309 2.723 1.00 0.00 H new ATOM 0 HB3 ARG A 20 14.436 6.689 2.231 1.00 0.00 H new ATOM 0 HG2 ARG A 20 12.692 6.822 0.725 1.00 0.00 H new ATOM 0 HG3 ARG A 20 13.853 5.902 -0.211 1.00 0.00 H new ATOM 0 HD2 ARG A 20 11.684 4.842 -0.424 1.00 0.00 H new ATOM 0 HD3 ARG A 20 12.730 3.784 0.502 1.00 0.00 H new ATOM 0 HE ARG A 20 11.337 5.409 2.366 1.00 0.00 H new ATOM 0 HH11 ARG A 20 10.671 2.881 -0.027 1.00 0.00 H new ATOM 0 HH12 ARG A 20 9.234 2.301 0.821 1.00 0.00 H new ATOM 0 HH21 ARG A 20 9.489 4.658 3.435 1.00 0.00 H new ATOM 0 HH22 ARG A 20 8.569 3.303 2.772 1.00 0.00 H new ATOM 368 N PRO A 21 17.280 5.160 3.134 1.00 0.00 N ATOM 369 CA PRO A 21 18.081 5.120 4.363 1.00 0.00 C ATOM 370 C PRO A 21 17.428 5.907 5.496 1.00 0.00 C ATOM 371 O PRO A 21 17.118 7.087 5.329 1.00 0.00 O ATOM 372 CB PRO A 21 19.408 5.782 3.967 1.00 0.00 C ATOM 373 CG PRO A 21 19.425 5.798 2.477 1.00 0.00 C ATOM 374 CD PRO A 21 17.991 5.816 2.030 1.00 0.00 C ATOM 0 HA PRO A 21 18.195 4.101 4.732 1.00 0.00 H new ATOM 0 HB2 PRO A 21 19.476 6.793 4.370 1.00 0.00 H new ATOM 0 HB3 PRO A 21 20.257 5.224 4.362 1.00 0.00 H new ATOM 0 HG2 PRO A 21 19.957 6.673 2.105 1.00 0.00 H new ATOM 0 HG3 PRO A 21 19.941 4.921 2.086 1.00 0.00 H new ATOM 0 HD2 PRO A 21 17.633 6.833 1.870 1.00 0.00 H new ATOM 0 HD3 PRO A 21 17.857 5.279 1.091 1.00 0.00 H new ATOM 382 N SER A 22 17.218 5.241 6.632 1.00 0.00 N ATOM 383 CA SER A 22 16.610 5.861 7.808 1.00 0.00 C ATOM 384 C SER A 22 15.191 6.342 7.501 1.00 0.00 C ATOM 385 O SER A 22 14.253 5.521 7.596 1.00 0.00 O ATOM 386 CB SER A 22 17.473 7.021 8.312 1.00 0.00 C ATOM 387 OG SER A 22 18.801 6.592 8.586 1.00 0.00 O ATOM 388 OXT SER A 22 15.014 7.531 7.165 1.00 0.00 O ATOM 0 H SER A 22 17.464 4.260 6.762 1.00 0.00 H new ATOM 0 HA SER A 22 16.550 5.108 8.594 1.00 0.00 H new ATOM 0 HB2 SER A 22 17.491 7.815 7.566 1.00 0.00 H new ATOM 0 HB3 SER A 22 17.030 7.442 9.215 1.00 0.00 H new ATOM 0 HG SER A 22 19.331 7.352 8.905 1.00 0.00 H new TER 394 SER A 22