USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 243 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 HIS : no HE2:sc= 0.533 K(o=1,f=-3.3!) USER MOD Set 1.2: A 17 ASN : amide:sc= 0.48 K(o=1,f=-0.81) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= -0.0872 X(o=-0.087,f=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -22.026 9.500 -0.785 1.00 10.00 N ATOM 2 CA SER A 1 -20.669 9.642 -1.398 1.00 10.00 C ATOM 3 C SER A 1 -20.037 8.262 -1.625 1.00 10.00 C ATOM 4 O SER A 1 -19.743 7.888 -2.744 1.00 10.00 O ATOM 5 CB SER A 1 -19.853 10.456 -0.387 1.00 10.00 C ATOM 6 OG SER A 1 -18.692 10.970 -1.027 1.00 10.00 O ATOM 0 H1 SER A 1 -22.441 10.442 -0.638 1.00 10.00 H new ATOM 0 H2 SER A 1 -22.638 8.948 -1.420 1.00 10.00 H new ATOM 0 H3 SER A 1 -21.945 9.011 0.129 1.00 10.00 H new ATOM 0 HA SER A 1 -20.708 10.131 -2.371 1.00 10.00 H new ATOM 0 HB2 SER A 1 -20.455 11.273 0.010 1.00 10.00 H new ATOM 0 HB3 SER A 1 -19.569 9.829 0.458 1.00 10.00 H new ATOM 0 HG SER A 1 -18.168 11.493 -0.384 1.00 10.00 H new ATOM 14 N GLY A 2 -19.829 7.503 -0.574 1.00 10.00 N ATOM 15 CA GLY A 2 -19.217 6.148 -0.729 1.00 10.00 C ATOM 16 C GLY A 2 -17.840 6.128 -0.060 1.00 10.00 C ATOM 17 O GLY A 2 -16.820 6.146 -0.722 1.00 10.00 O ATOM 0 H GLY A 2 -20.058 7.766 0.385 1.00 10.00 H new ATOM 0 HA2 GLY A 2 -19.862 5.393 -0.280 1.00 10.00 H new ATOM 0 HA3 GLY A 2 -19.123 5.899 -1.786 1.00 10.00 H new ATOM 21 N ASN A 3 -17.806 6.091 1.250 1.00 10.00 N ATOM 22 CA ASN A 3 -16.491 6.069 1.972 1.00 10.00 C ATOM 23 C ASN A 3 -15.867 4.664 1.951 1.00 10.00 C ATOM 24 O ASN A 3 -14.737 4.482 2.367 1.00 10.00 O ATOM 25 CB ASN A 3 -16.814 6.491 3.410 1.00 10.00 C ATOM 26 CG ASN A 3 -16.506 7.980 3.588 1.00 10.00 C ATOM 27 OD1 ASN A 3 -17.174 8.822 3.022 1.00 10.00 O ATOM 28 ND2 ASN A 3 -15.515 8.346 4.355 1.00 10.00 N ATOM 0 H ASN A 3 -18.630 6.075 1.851 1.00 10.00 H new ATOM 0 HA ASN A 3 -15.766 6.733 1.501 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -17.864 6.297 3.630 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -16.227 5.901 4.114 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -15.304 9.336 4.477 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -14.952 7.642 4.832 1.00 10.00 H new ATOM 35 N TYR A 4 -16.586 3.670 1.470 1.00 10.00 N ATOM 36 CA TYR A 4 -16.025 2.280 1.423 1.00 10.00 C ATOM 37 C TYR A 4 -14.707 2.242 0.626 1.00 10.00 C ATOM 38 O TYR A 4 -13.872 1.387 0.848 1.00 10.00 O ATOM 39 CB TYR A 4 -17.111 1.423 0.747 1.00 10.00 C ATOM 40 CG TYR A 4 -17.162 1.700 -0.742 1.00 10.00 C ATOM 41 CD1 TYR A 4 -17.999 2.707 -1.241 1.00 10.00 C ATOM 42 CD2 TYR A 4 -16.376 0.945 -1.621 1.00 10.00 C ATOM 43 CE1 TYR A 4 -18.048 2.957 -2.618 1.00 10.00 C ATOM 44 CE2 TYR A 4 -16.425 1.196 -2.997 1.00 10.00 C ATOM 45 CZ TYR A 4 -17.261 2.202 -3.496 1.00 10.00 C ATOM 46 OH TYR A 4 -17.309 2.447 -4.852 1.00 10.00 O ATOM 0 H TYR A 4 -17.535 3.764 1.109 1.00 10.00 H new ATOM 0 HA TYR A 4 -15.784 1.908 2.419 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -16.906 0.366 0.919 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -18.081 1.637 1.195 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -18.606 3.290 -0.564 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -15.731 0.168 -1.237 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -18.693 3.733 -3.003 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -15.818 0.613 -3.674 1.00 10.00 H new ATOM 0 HH TYR A 4 -16.701 1.835 -5.317 1.00 10.00 H new ATOM 56 N VAL A 5 -14.512 3.166 -0.291 1.00 10.00 N ATOM 57 CA VAL A 5 -13.239 3.178 -1.086 1.00 10.00 C ATOM 58 C VAL A 5 -12.047 3.421 -0.151 1.00 10.00 C ATOM 59 O VAL A 5 -11.023 2.779 -0.276 1.00 10.00 O ATOM 60 CB VAL A 5 -13.376 4.319 -2.111 1.00 10.00 C ATOM 61 CG1 VAL A 5 -14.563 4.045 -3.038 1.00 10.00 C ATOM 62 CG2 VAL A 5 -13.592 5.660 -1.396 1.00 10.00 C ATOM 0 H VAL A 5 -15.175 3.907 -0.521 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.068 2.227 -1.591 1.00 10.00 H new ATOM 0 HB VAL A 5 -12.457 4.370 -2.695 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -14.655 4.856 -3.761 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -14.403 3.105 -3.566 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -15.477 3.979 -2.448 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -13.687 6.455 -2.135 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -14.502 5.611 -0.797 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -12.741 5.867 -0.747 1.00 10.00 H new ATOM 72 N LEU A 6 -12.181 4.318 0.803 1.00 10.00 N ATOM 73 CA LEU A 6 -11.058 4.571 1.761 1.00 10.00 C ATOM 74 C LEU A 6 -10.746 3.272 2.506 1.00 10.00 C ATOM 75 O LEU A 6 -9.599 2.924 2.717 1.00 10.00 O ATOM 76 CB LEU A 6 -11.570 5.643 2.728 1.00 10.00 C ATOM 77 CG LEU A 6 -11.563 7.010 2.036 1.00 10.00 C ATOM 78 CD1 LEU A 6 -12.978 7.591 2.029 1.00 10.00 C ATOM 79 CD2 LEU A 6 -10.628 7.960 2.790 1.00 10.00 C ATOM 0 H LEU A 6 -13.017 4.882 0.957 1.00 10.00 H new ATOM 0 HA LEU A 6 -10.145 4.901 1.265 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -12.579 5.397 3.057 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -10.942 5.672 3.619 1.00 10.00 H new ATOM 0 HG LEU A 6 -11.215 6.892 1.010 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -12.970 8.563 1.536 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -13.645 6.917 1.491 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -13.329 7.707 3.054 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -10.623 8.932 2.298 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -10.976 8.075 3.816 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -9.618 7.550 2.793 1.00 10.00 H new ATOM 91 N ASP A 7 -11.768 2.535 2.868 1.00 10.00 N ATOM 92 CA ASP A 7 -11.550 1.232 3.560 1.00 10.00 C ATOM 93 C ASP A 7 -10.847 0.270 2.597 1.00 10.00 C ATOM 94 O ASP A 7 -9.977 -0.479 2.983 1.00 10.00 O ATOM 95 CB ASP A 7 -12.954 0.719 3.898 1.00 10.00 C ATOM 96 CG ASP A 7 -13.359 1.200 5.292 1.00 10.00 C ATOM 97 OD1 ASP A 7 -12.967 0.561 6.254 1.00 10.00 O ATOM 98 OD2 ASP A 7 -14.055 2.197 5.372 1.00 10.00 O ATOM 0 H ASP A 7 -12.745 2.783 2.712 1.00 10.00 H new ATOM 0 HA ASP A 7 -10.932 1.323 4.453 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -13.670 1.076 3.158 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -12.972 -0.370 3.859 1.00 10.00 H new ATOM 103 N LEU A 8 -11.226 0.306 1.338 1.00 10.00 N ATOM 104 CA LEU A 8 -10.595 -0.587 0.316 1.00 10.00 C ATOM 105 C LEU A 8 -9.166 -0.129 -0.003 1.00 10.00 C ATOM 106 O LEU A 8 -8.315 -0.939 -0.322 1.00 10.00 O ATOM 107 CB LEU A 8 -11.487 -0.469 -0.921 1.00 10.00 C ATOM 108 CG LEU A 8 -12.117 -1.832 -1.213 1.00 10.00 C ATOM 109 CD1 LEU A 8 -13.578 -1.828 -0.758 1.00 10.00 C ATOM 110 CD2 LEU A 8 -12.051 -2.115 -2.716 1.00 10.00 C ATOM 0 H LEU A 8 -11.953 0.923 0.975 1.00 10.00 H new ATOM 0 HA LEU A 8 -10.518 -1.615 0.669 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.264 0.277 -0.755 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -10.901 -0.134 -1.777 1.00 10.00 H new ATOM 0 HG LEU A 8 -11.571 -2.606 -0.674 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -14.027 -2.799 -0.966 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -13.625 -1.629 0.313 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -14.124 -1.053 -1.296 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -12.500 -3.086 -2.923 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -12.596 -1.341 -3.256 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -11.010 -2.120 -3.040 1.00 10.00 H new ATOM 122 N ILE A 9 -8.892 1.155 0.089 1.00 10.00 N ATOM 123 CA ILE A 9 -7.504 1.658 -0.192 1.00 10.00 C ATOM 124 C ILE A 9 -6.484 0.832 0.607 1.00 10.00 C ATOM 125 O ILE A 9 -5.354 0.665 0.197 1.00 10.00 O ATOM 126 CB ILE A 9 -7.500 3.127 0.264 1.00 10.00 C ATOM 127 CG1 ILE A 9 -8.218 3.993 -0.781 1.00 10.00 C ATOM 128 CG2 ILE A 9 -6.059 3.626 0.439 1.00 10.00 C ATOM 129 CD1 ILE A 9 -7.340 4.158 -2.027 1.00 10.00 C ATOM 0 H ILE A 9 -9.568 1.875 0.346 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.234 1.571 -1.245 1.00 10.00 H new ATOM 0 HB ILE A 9 -8.019 3.200 1.220 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -9.167 3.533 -1.055 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -8.448 4.971 -0.357 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -6.071 4.667 0.762 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -5.552 3.019 1.189 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -5.529 3.547 -0.510 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -7.861 4.774 -2.760 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -6.402 4.639 -1.750 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -7.132 3.179 -2.458 1.00 10.00 H new ATOM 141 N TYR A 10 -6.894 0.302 1.735 1.00 10.00 N ATOM 142 CA TYR A 10 -5.972 -0.539 2.563 1.00 10.00 C ATOM 143 C TYR A 10 -5.414 -1.691 1.708 1.00 10.00 C ATOM 144 O TYR A 10 -4.234 -1.988 1.750 1.00 10.00 O ATOM 145 CB TYR A 10 -6.843 -1.048 3.737 1.00 10.00 C ATOM 146 CG TYR A 10 -7.152 -2.531 3.605 1.00 10.00 C ATOM 147 CD1 TYR A 10 -6.269 -3.480 4.135 1.00 10.00 C ATOM 148 CD2 TYR A 10 -8.325 -2.954 2.962 1.00 10.00 C ATOM 149 CE1 TYR A 10 -6.555 -4.846 4.021 1.00 10.00 C ATOM 150 CE2 TYR A 10 -8.611 -4.319 2.850 1.00 10.00 C ATOM 151 CZ TYR A 10 -7.726 -5.266 3.379 1.00 10.00 C ATOM 152 OH TYR A 10 -8.008 -6.612 3.268 1.00 10.00 O ATOM 0 H TYR A 10 -7.832 0.416 2.119 1.00 10.00 H new ATOM 0 HA TYR A 10 -5.106 0.009 2.934 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -6.326 -0.866 4.679 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.775 -0.483 3.770 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -5.366 -3.158 4.632 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -9.008 -2.225 2.553 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -5.872 -5.576 4.429 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -9.515 -4.642 2.355 1.00 10.00 H new ATOM 0 HH TYR A 10 -8.859 -6.730 2.796 1.00 10.00 H new ATOM 162 N SER A 11 -6.251 -2.323 0.919 1.00 10.00 N ATOM 163 CA SER A 11 -5.774 -3.437 0.042 1.00 10.00 C ATOM 164 C SER A 11 -4.957 -2.848 -1.112 1.00 10.00 C ATOM 165 O SER A 11 -3.904 -3.347 -1.460 1.00 10.00 O ATOM 166 CB SER A 11 -7.051 -4.110 -0.475 1.00 10.00 C ATOM 167 OG SER A 11 -6.723 -5.364 -1.067 1.00 10.00 O ATOM 0 H SER A 11 -7.247 -2.114 0.845 1.00 10.00 H new ATOM 0 HA SER A 11 -5.135 -4.150 0.563 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.755 -4.256 0.344 1.00 10.00 H new ATOM 0 HB3 SER A 11 -7.542 -3.468 -1.206 1.00 10.00 H new ATOM 0 HG SER A 11 -7.540 -5.794 -1.396 1.00 10.00 H new ATOM 173 N LEU A 12 -5.432 -1.766 -1.682 1.00 10.00 N ATOM 174 CA LEU A 12 -4.692 -1.100 -2.796 1.00 10.00 C ATOM 175 C LEU A 12 -3.302 -0.667 -2.309 1.00 10.00 C ATOM 176 O LEU A 12 -2.316 -0.810 -3.005 1.00 10.00 O ATOM 177 CB LEU A 12 -5.559 0.116 -3.159 1.00 10.00 C ATOM 178 CG LEU A 12 -4.766 1.103 -4.022 1.00 10.00 C ATOM 179 CD1 LEU A 12 -4.361 0.434 -5.337 1.00 10.00 C ATOM 180 CD2 LEU A 12 -5.638 2.325 -4.323 1.00 10.00 C ATOM 0 H LEU A 12 -6.308 -1.314 -1.420 1.00 10.00 H new ATOM 0 HA LEU A 12 -4.532 -1.752 -3.655 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -6.449 -0.212 -3.696 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -5.900 0.611 -2.250 1.00 10.00 H new ATOM 0 HG LEU A 12 -3.869 1.412 -3.485 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -3.798 1.141 -5.946 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -3.742 -0.438 -5.126 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -5.255 0.122 -5.877 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -5.077 3.030 -4.937 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -6.534 2.010 -4.858 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -5.925 2.806 -3.388 1.00 10.00 H new ATOM 192 N HIS A 13 -3.231 -0.147 -1.109 1.00 10.00 N ATOM 193 CA HIS A 13 -1.920 0.297 -0.544 1.00 10.00 C ATOM 194 C HIS A 13 -0.990 -0.905 -0.335 1.00 10.00 C ATOM 195 O HIS A 13 0.207 -0.797 -0.505 1.00 10.00 O ATOM 196 CB HIS A 13 -2.255 0.953 0.799 1.00 10.00 C ATOM 197 CG HIS A 13 -1.203 1.977 1.128 1.00 10.00 C ATOM 198 ND1 HIS A 13 -0.033 1.649 1.796 1.00 10.00 N ATOM 199 CD2 HIS A 13 -1.126 3.326 0.882 1.00 10.00 C ATOM 200 CE1 HIS A 13 0.690 2.776 1.927 1.00 10.00 C ATOM 201 NE2 HIS A 13 0.069 3.827 1.387 1.00 10.00 N ATOM 0 H HIS A 13 -4.032 -0.010 -0.492 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.404 0.985 -1.214 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.236 1.425 0.751 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -2.302 0.198 1.584 1.00 10.00 H new ATOM 0 HD1 HIS A 13 0.232 0.721 2.128 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -1.879 3.909 0.373 1.00 10.00 H new ATOM 0 HE1 HIS A 13 1.655 2.824 2.410 1.00 10.00 H new ATOM 209 N LYS A 14 -1.530 -2.047 0.024 1.00 10.00 N ATOM 210 CA LYS A 14 -0.669 -3.257 0.231 1.00 10.00 C ATOM 211 C LYS A 14 0.106 -3.581 -1.051 1.00 10.00 C ATOM 212 O LYS A 14 1.210 -4.090 -1.011 1.00 10.00 O ATOM 213 CB LYS A 14 -1.637 -4.394 0.585 1.00 10.00 C ATOM 214 CG LYS A 14 -1.532 -4.707 2.080 1.00 10.00 C ATOM 215 CD LYS A 14 -2.026 -3.506 2.894 1.00 10.00 C ATOM 216 CE LYS A 14 -1.223 -3.396 4.195 1.00 10.00 C ATOM 217 NZ LYS A 14 -1.040 -1.932 4.419 1.00 10.00 N ATOM 0 H LYS A 14 -2.527 -2.193 0.182 1.00 10.00 H new ATOM 0 HA LYS A 14 0.070 -3.103 1.017 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -2.658 -4.108 0.333 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -1.401 -5.282 -0.001 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -2.125 -5.590 2.319 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -0.499 -4.936 2.342 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -1.919 -2.591 2.311 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -3.087 -3.619 3.119 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -1.755 -3.858 5.026 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -0.263 -3.904 4.109 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -0.498 -1.780 5.293 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -0.524 -1.520 3.616 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -1.970 -1.475 4.504 1.00 10.00 H new ATOM 231 N GLN A 15 -0.459 -3.258 -2.185 1.00 10.00 N ATOM 232 CA GLN A 15 0.247 -3.512 -3.478 1.00 10.00 C ATOM 233 C GLN A 15 1.426 -2.543 -3.592 1.00 10.00 C ATOM 234 O GLN A 15 2.524 -2.915 -3.963 1.00 10.00 O ATOM 235 CB GLN A 15 -0.791 -3.245 -4.578 1.00 10.00 C ATOM 236 CG GLN A 15 -2.076 -4.028 -4.280 1.00 10.00 C ATOM 237 CD GLN A 15 -2.739 -4.450 -5.591 1.00 10.00 C ATOM 238 OE1 GLN A 15 -3.341 -3.641 -6.268 1.00 10.00 O ATOM 239 NE2 GLN A 15 -2.654 -5.692 -5.982 1.00 10.00 N ATOM 0 H GLN A 15 -1.380 -2.829 -2.273 1.00 10.00 H new ATOM 0 HA GLN A 15 0.639 -4.526 -3.555 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -1.009 -2.178 -4.634 1.00 10.00 H new ATOM 0 HB3 GLN A 15 -0.391 -3.540 -5.548 1.00 10.00 H new ATOM 0 HG2 GLN A 15 -1.846 -4.907 -3.678 1.00 10.00 H new ATOM 0 HG3 GLN A 15 -2.761 -3.413 -3.697 1.00 10.00 H new ATOM 0 HE21 GLN A 15 -2.149 -6.372 -5.414 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -3.093 -5.983 -6.856 1.00 10.00 H new ATOM 248 N ILE A 16 1.201 -1.304 -3.235 1.00 10.00 N ATOM 249 CA ILE A 16 2.297 -0.290 -3.276 1.00 10.00 C ATOM 250 C ILE A 16 3.275 -0.555 -2.126 1.00 10.00 C ATOM 251 O ILE A 16 4.463 -0.342 -2.252 1.00 10.00 O ATOM 252 CB ILE A 16 1.599 1.066 -3.102 1.00 10.00 C ATOM 253 CG1 ILE A 16 0.708 1.345 -4.319 1.00 10.00 C ATOM 254 CG2 ILE A 16 2.645 2.179 -2.976 1.00 10.00 C ATOM 255 CD1 ILE A 16 -0.675 1.796 -3.849 1.00 10.00 C ATOM 0 H ILE A 16 0.300 -0.950 -2.915 1.00 10.00 H new ATOM 0 HA ILE A 16 2.870 -0.323 -4.203 1.00 10.00 H new ATOM 0 HB ILE A 16 0.990 1.039 -2.199 1.00 10.00 H new ATOM 0 HG12 ILE A 16 1.160 2.115 -4.944 1.00 10.00 H new ATOM 0 HG13 ILE A 16 0.620 0.448 -4.932 1.00 10.00 H new ATOM 0 HG21 ILE A 16 2.142 3.138 -2.853 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.278 1.987 -2.110 1.00 10.00 H new ATOM 0 HG23 ILE A 16 3.260 2.204 -3.876 1.00 10.00 H new ATOM 0 HD11 ILE A 16 -1.307 1.994 -4.715 1.00 10.00 H new ATOM 0 HD12 ILE A 16 -1.127 1.012 -3.242 1.00 10.00 H new ATOM 0 HD13 ILE A 16 -0.579 2.705 -3.255 1.00 10.00 H new ATOM 267 N ASN A 17 2.776 -1.032 -1.010 1.00 10.00 N ATOM 268 CA ASN A 17 3.662 -1.333 0.160 1.00 10.00 C ATOM 269 C ASN A 17 4.710 -2.384 -0.225 1.00 10.00 C ATOM 270 O ASN A 17 5.846 -2.318 0.203 1.00 10.00 O ATOM 271 CB ASN A 17 2.729 -1.886 1.245 1.00 10.00 C ATOM 272 CG ASN A 17 2.737 -0.954 2.461 1.00 10.00 C ATOM 273 OD1 ASN A 17 1.712 -0.419 2.837 1.00 10.00 O ATOM 274 ND2 ASN A 17 3.854 -0.738 3.100 1.00 10.00 N ATOM 0 H ASN A 17 1.786 -1.227 -0.859 1.00 10.00 H new ATOM 0 HA ASN A 17 4.202 -0.449 0.500 1.00 10.00 H new ATOM 0 HB2 ASN A 17 1.716 -1.979 0.853 1.00 10.00 H new ATOM 0 HB3 ASN A 17 3.050 -2.885 1.539 1.00 10.00 H new ATOM 0 HD21 ASN A 17 3.866 -0.122 3.913 1.00 10.00 H new ATOM 0 HD22 ASN A 17 4.715 -1.185 2.787 1.00 10.00 H new ATOM 281 N ARG A 18 4.337 -3.349 -1.037 1.00 10.00 N ATOM 282 CA ARG A 18 5.317 -4.400 -1.459 1.00 10.00 C ATOM 283 C ARG A 18 6.508 -3.740 -2.165 1.00 10.00 C ATOM 284 O ARG A 18 7.649 -3.935 -1.787 1.00 10.00 O ATOM 285 CB ARG A 18 4.546 -5.306 -2.427 1.00 10.00 C ATOM 286 CG ARG A 18 3.552 -6.170 -1.643 1.00 10.00 C ATOM 287 CD ARG A 18 4.201 -7.511 -1.285 1.00 10.00 C ATOM 288 NE ARG A 18 3.627 -8.493 -2.250 1.00 10.00 N ATOM 289 CZ ARG A 18 2.879 -9.473 -1.818 1.00 10.00 C ATOM 290 NH1 ARG A 18 3.432 -10.596 -1.441 1.00 10.00 N ATOM 291 NH2 ARG A 18 1.581 -9.329 -1.765 1.00 10.00 N ATOM 0 H ARG A 18 3.399 -3.452 -1.424 1.00 10.00 H new ATOM 0 HA ARG A 18 5.714 -4.964 -0.615 1.00 10.00 H new ATOM 0 HB2 ARG A 18 4.016 -4.701 -3.163 1.00 10.00 H new ATOM 0 HB3 ARG A 18 5.240 -5.941 -2.977 1.00 10.00 H new ATOM 0 HG2 ARG A 18 3.242 -5.652 -0.736 1.00 10.00 H new ATOM 0 HG3 ARG A 18 2.654 -6.337 -2.237 1.00 10.00 H new ATOM 0 HD2 ARG A 18 5.286 -7.460 -1.374 1.00 10.00 H new ATOM 0 HD3 ARG A 18 3.979 -7.794 -0.256 1.00 10.00 H new ATOM 0 HE ARG A 18 3.819 -8.399 -3.247 1.00 10.00 H new ATOM 0 HH11 ARG A 18 4.445 -10.705 -1.485 1.00 10.00 H new ATOM 0 HH12 ARG A 18 2.850 -11.363 -1.103 1.00 10.00 H new ATOM 0 HH21 ARG A 18 1.153 -8.452 -2.061 1.00 10.00 H new ATOM 0 HH22 ARG A 18 0.996 -10.094 -1.428 1.00 10.00 H new ATOM 305 N GLY A 19 6.244 -2.945 -3.176 1.00 10.00 N ATOM 306 CA GLY A 19 7.350 -2.250 -3.901 1.00 10.00 C ATOM 307 C GLY A 19 7.970 -1.191 -2.983 1.00 10.00 C ATOM 308 O GLY A 19 9.172 -1.004 -2.963 1.00 10.00 O ATOM 0 H GLY A 19 5.307 -2.749 -3.529 1.00 10.00 H new ATOM 0 HA2 GLY A 19 8.108 -2.970 -4.208 1.00 10.00 H new ATOM 0 HA3 GLY A 19 6.968 -1.783 -4.809 1.00 10.00 H new ATOM 312 N LEU A 20 7.153 -0.507 -2.215 1.00 10.00 N ATOM 313 CA LEU A 20 7.678 0.537 -1.279 1.00 10.00 C ATOM 314 C LEU A 20 8.687 -0.087 -0.307 1.00 10.00 C ATOM 315 O LEU A 20 9.726 0.482 -0.024 1.00 10.00 O ATOM 316 CB LEU A 20 6.443 1.054 -0.529 1.00 10.00 C ATOM 317 CG LEU A 20 6.857 2.084 0.526 1.00 10.00 C ATOM 318 CD1 LEU A 20 7.503 3.291 -0.156 1.00 10.00 C ATOM 319 CD2 LEU A 20 5.618 2.542 1.301 1.00 10.00 C ATOM 0 H LEU A 20 6.140 -0.629 -2.197 1.00 10.00 H new ATOM 0 HA LEU A 20 8.199 1.340 -1.800 1.00 10.00 H new ATOM 0 HB2 LEU A 20 5.743 1.505 -1.233 1.00 10.00 H new ATOM 0 HB3 LEU A 20 5.924 0.223 -0.052 1.00 10.00 H new ATOM 0 HG LEU A 20 7.573 1.631 1.211 1.00 10.00 H new ATOM 0 HD11 LEU A 20 7.796 4.021 0.598 1.00 10.00 H new ATOM 0 HD12 LEU A 20 8.384 2.967 -0.710 1.00 10.00 H new ATOM 0 HD13 LEU A 20 6.790 3.746 -0.843 1.00 10.00 H new ATOM 0 HD21 LEU A 20 5.910 3.275 2.053 1.00 10.00 H new ATOM 0 HD22 LEU A 20 4.904 2.993 0.612 1.00 10.00 H new ATOM 0 HD23 LEU A 20 5.157 1.684 1.791 1.00 10.00 H new ATOM 331 N LYS A 21 8.386 -1.258 0.193 1.00 10.00 N ATOM 332 CA LYS A 21 9.320 -1.940 1.139 1.00 10.00 C ATOM 333 C LYS A 21 10.618 -2.318 0.421 1.00 10.00 C ATOM 334 O LYS A 21 11.690 -2.205 0.975 1.00 10.00 O ATOM 335 CB LYS A 21 8.578 -3.195 1.610 1.00 10.00 C ATOM 336 CG LYS A 21 9.366 -3.866 2.742 1.00 10.00 C ATOM 337 CD LYS A 21 9.130 -5.378 2.705 1.00 10.00 C ATOM 338 CE LYS A 21 8.589 -5.846 4.059 1.00 10.00 C ATOM 339 NZ LYS A 21 8.226 -7.278 3.862 1.00 10.00 N ATOM 0 H LYS A 21 7.530 -1.773 -0.014 1.00 10.00 H new ATOM 0 HA LYS A 21 9.595 -1.298 1.976 1.00 10.00 H new ATOM 0 HB2 LYS A 21 7.579 -2.930 1.956 1.00 10.00 H new ATOM 0 HB3 LYS A 21 8.454 -3.889 0.779 1.00 10.00 H new ATOM 0 HG2 LYS A 21 10.429 -3.651 2.636 1.00 10.00 H new ATOM 0 HG3 LYS A 21 9.054 -3.462 3.705 1.00 10.00 H new ATOM 0 HD2 LYS A 21 8.423 -5.627 1.914 1.00 10.00 H new ATOM 0 HD3 LYS A 21 10.061 -5.896 2.475 1.00 10.00 H new ATOM 0 HE2 LYS A 21 9.339 -5.734 4.842 1.00 10.00 H new ATOM 0 HE3 LYS A 21 7.722 -5.258 4.361 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 7.848 -7.665 4.750 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 7.505 -7.354 3.116 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 9.072 -7.815 3.582 1.00 10.00 H new ATOM 353 N LYS A 22 10.527 -2.757 -0.809 1.00 10.00 N ATOM 354 CA LYS A 22 11.761 -3.136 -1.571 1.00 10.00 C ATOM 355 C LYS A 22 12.681 -1.920 -1.736 1.00 10.00 C ATOM 356 O LYS A 22 13.889 -2.037 -1.676 1.00 10.00 O ATOM 357 CB LYS A 22 11.259 -3.620 -2.937 1.00 10.00 C ATOM 358 CG LYS A 22 12.332 -4.481 -3.608 1.00 10.00 C ATOM 359 CD LYS A 22 13.318 -3.584 -4.364 1.00 10.00 C ATOM 360 CE LYS A 22 14.006 -4.391 -5.471 1.00 10.00 C ATOM 361 NZ LYS A 22 13.480 -3.830 -6.749 1.00 10.00 N ATOM 0 H LYS A 22 9.652 -2.870 -1.321 1.00 10.00 H new ATOM 0 HA LYS A 22 12.340 -3.903 -1.056 1.00 10.00 H new ATOM 0 HB2 LYS A 22 10.342 -4.196 -2.814 1.00 10.00 H new ATOM 0 HB3 LYS A 22 11.017 -2.766 -3.569 1.00 10.00 H new ATOM 0 HG2 LYS A 22 12.862 -5.068 -2.858 1.00 10.00 H new ATOM 0 HG3 LYS A 22 11.867 -5.187 -4.296 1.00 10.00 H new ATOM 0 HD2 LYS A 22 12.792 -2.732 -4.795 1.00 10.00 H new ATOM 0 HD3 LYS A 22 14.063 -3.184 -3.676 1.00 10.00 H new ATOM 0 HE2 LYS A 22 15.090 -4.292 -5.414 1.00 10.00 H new ATOM 0 HE3 LYS A 22 13.778 -5.453 -5.384 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 13.908 -4.335 -7.552 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 12.447 -3.944 -6.779 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 13.718 -2.819 -6.809 1.00 10.00 H new ATOM 375 N ILE A 23 12.115 -0.757 -1.936 1.00 10.00 N ATOM 376 CA ILE A 23 12.952 0.477 -2.098 1.00 10.00 C ATOM 377 C ILE A 23 13.728 0.775 -0.806 1.00 10.00 C ATOM 378 O ILE A 23 14.773 1.394 -0.832 1.00 10.00 O ATOM 379 CB ILE A 23 11.959 1.604 -2.418 1.00 10.00 C ATOM 380 CG1 ILE A 23 11.337 1.363 -3.797 1.00 10.00 C ATOM 381 CG2 ILE A 23 12.688 2.953 -2.423 1.00 10.00 C ATOM 382 CD1 ILE A 23 10.015 2.126 -3.905 1.00 10.00 C ATOM 0 H ILE A 23 11.108 -0.606 -1.995 1.00 10.00 H new ATOM 0 HA ILE A 23 13.697 0.365 -2.886 1.00 10.00 H new ATOM 0 HB ILE A 23 11.177 1.616 -1.659 1.00 10.00 H new ATOM 0 HG12 ILE A 23 12.022 1.691 -4.578 1.00 10.00 H new ATOM 0 HG13 ILE A 23 11.167 0.297 -3.949 1.00 10.00 H new ATOM 0 HG21 ILE A 23 11.979 3.749 -2.651 1.00 10.00 H new ATOM 0 HG22 ILE A 23 13.131 3.131 -1.443 1.00 10.00 H new ATOM 0 HG23 ILE A 23 13.473 2.939 -3.179 1.00 10.00 H new ATOM 0 HD11 ILE A 23 9.574 1.953 -4.887 1.00 10.00 H new ATOM 0 HD12 ILE A 23 9.329 1.777 -3.133 1.00 10.00 H new ATOM 0 HD13 ILE A 23 10.198 3.192 -3.772 1.00 10.00 H new ATOM 394 N VAL A 24 13.231 0.329 0.316 1.00 10.00 N ATOM 395 CA VAL A 24 13.949 0.569 1.607 1.00 10.00 C ATOM 396 C VAL A 24 14.659 -0.717 2.053 1.00 10.00 C ATOM 397 O VAL A 24 15.650 -0.679 2.757 1.00 10.00 O ATOM 398 CB VAL A 24 12.859 0.965 2.612 1.00 10.00 C ATOM 399 CG1 VAL A 24 13.500 1.292 3.963 1.00 10.00 C ATOM 400 CG2 VAL A 24 12.107 2.197 2.100 1.00 10.00 C ATOM 0 H VAL A 24 12.358 -0.192 0.397 1.00 10.00 H new ATOM 0 HA VAL A 24 14.711 1.344 1.520 1.00 10.00 H new ATOM 0 HB VAL A 24 12.162 0.135 2.728 1.00 10.00 H new ATOM 0 HG11 VAL A 24 12.724 1.573 4.675 1.00 10.00 H new ATOM 0 HG12 VAL A 24 14.033 0.417 4.334 1.00 10.00 H new ATOM 0 HG13 VAL A 24 14.199 2.119 3.843 1.00 10.00 H new ATOM 0 HG21 VAL A 24 11.334 2.475 2.816 1.00 10.00 H new ATOM 0 HG22 VAL A 24 12.805 3.025 1.980 1.00 10.00 H new ATOM 0 HG23 VAL A 24 11.646 1.969 1.139 1.00 10.00 H new ATOM 410 N LEU A 25 14.148 -1.849 1.646 1.00 10.00 N ATOM 411 CA LEU A 25 14.765 -3.154 2.029 1.00 10.00 C ATOM 412 C LEU A 25 15.951 -3.485 1.113 1.00 10.00 C ATOM 413 O LEU A 25 16.937 -4.046 1.552 1.00 10.00 O ATOM 414 CB LEU A 25 13.635 -4.179 1.852 1.00 10.00 C ATOM 415 CG LEU A 25 14.168 -5.600 2.055 1.00 10.00 C ATOM 416 CD1 LEU A 25 14.653 -5.771 3.497 1.00 10.00 C ATOM 417 CD2 LEU A 25 13.048 -6.604 1.773 1.00 10.00 C ATOM 0 H LEU A 25 13.319 -1.926 1.057 1.00 10.00 H new ATOM 0 HA LEU A 25 15.160 -3.144 3.045 1.00 10.00 H new ATOM 0 HB2 LEU A 25 12.837 -3.977 2.567 1.00 10.00 H new ATOM 0 HB3 LEU A 25 13.202 -4.085 0.856 1.00 10.00 H new ATOM 0 HG LEU A 25 15.000 -5.775 1.373 1.00 10.00 H new ATOM 0 HD11 LEU A 25 15.031 -6.784 3.636 1.00 10.00 H new ATOM 0 HD12 LEU A 25 15.449 -5.055 3.700 1.00 10.00 H new ATOM 0 HD13 LEU A 25 13.824 -5.596 4.183 1.00 10.00 H new ATOM 0 HD21 LEU A 25 13.423 -7.617 1.916 1.00 10.00 H new ATOM 0 HD22 LEU A 25 12.218 -6.424 2.456 1.00 10.00 H new ATOM 0 HD23 LEU A 25 12.704 -6.486 0.745 1.00 10.00 H new ATOM 429 N GLY A 26 15.868 -3.152 -0.154 1.00 10.00 N ATOM 430 CA GLY A 26 17.001 -3.464 -1.079 1.00 10.00 C ATOM 431 C GLY A 26 16.931 -2.579 -2.325 1.00 10.00 C ATOM 432 O GLY A 26 16.348 -2.951 -3.326 1.00 10.00 O ATOM 0 H GLY A 26 15.071 -2.682 -0.583 1.00 10.00 H new ATOM 0 HA2 GLY A 26 17.950 -3.308 -0.567 1.00 10.00 H new ATOM 0 HA3 GLY A 26 16.964 -4.514 -1.368 1.00 10.00 H new ATOM 436 N TRP A 27 17.528 -1.414 -2.273 1.00 10.00 N ATOM 437 CA TRP A 27 17.509 -0.502 -3.461 1.00 10.00 C ATOM 438 C TRP A 27 18.913 -0.382 -4.084 1.00 10.00 C ATOM 439 O TRP A 27 19.049 -0.093 -5.258 1.00 10.00 O ATOM 440 CB TRP A 27 17.008 0.852 -2.930 1.00 10.00 C ATOM 441 CG TRP A 27 18.095 1.575 -2.193 1.00 10.00 C ATOM 442 CD1 TRP A 27 18.389 1.417 -0.881 1.00 10.00 C ATOM 443 CD2 TRP A 27 19.028 2.574 -2.702 1.00 10.00 C ATOM 444 NE1 TRP A 27 19.446 2.249 -0.556 1.00 10.00 N ATOM 445 CE2 TRP A 27 19.874 2.983 -1.644 1.00 10.00 C ATOM 446 CE3 TRP A 27 19.220 3.156 -3.968 1.00 10.00 C ATOM 447 CZ2 TRP A 27 20.875 3.935 -1.836 1.00 10.00 C ATOM 448 CZ3 TRP A 27 20.226 4.116 -4.164 1.00 10.00 C ATOM 449 CH2 TRP A 27 21.053 4.504 -3.100 1.00 10.00 C ATOM 0 H TRP A 27 18.028 -1.054 -1.460 1.00 10.00 H new ATOM 0 HA TRP A 27 16.863 -0.879 -4.254 1.00 10.00 H new ATOM 0 HB2 TRP A 27 16.657 1.465 -3.760 1.00 10.00 H new ATOM 0 HB3 TRP A 27 16.157 0.695 -2.267 1.00 10.00 H new ATOM 0 HD1 TRP A 27 17.882 0.751 -0.199 1.00 10.00 H new ATOM 0 HE1 TRP A 27 19.859 2.312 0.375 1.00 10.00 H new ATOM 0 HE3 TRP A 27 18.590 2.863 -4.795 1.00 10.00 H new ATOM 0 HZ2 TRP A 27 21.509 4.231 -1.013 1.00 10.00 H new ATOM 0 HZ3 TRP A 27 20.364 4.558 -5.140 1.00 10.00 H new ATOM 0 HH2 TRP A 27 21.826 5.241 -3.257 1.00 10.00 H new ATOM 460 N ALA A 28 19.954 -0.605 -3.312 1.00 10.00 N ATOM 461 CA ALA A 28 21.340 -0.507 -3.864 1.00 10.00 C ATOM 462 C ALA A 28 22.213 -1.641 -3.311 1.00 10.00 C ATOM 463 O ALA A 28 22.718 -2.413 -4.108 1.00 10.00 O ATOM 464 CB ALA A 28 21.861 0.854 -3.398 1.00 10.00 C ATOM 465 OXT ALA A 28 22.362 -1.718 -2.100 1.00 10.00 O ATOM 0 H ALA A 28 19.900 -0.851 -2.323 1.00 10.00 H new ATOM 0 HA ALA A 28 21.358 -0.596 -4.950 1.00 10.00 H new ATOM 0 HB1 ALA A 28 22.877 1.000 -3.765 1.00 10.00 H new ATOM 0 HB2 ALA A 28 21.218 1.643 -3.788 1.00 10.00 H new ATOM 0 HB3 ALA A 28 21.860 0.890 -2.309 1.00 10.00 H new TER 471 ALA A 28