USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 152 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Set 1.1: A 18 GLN : amide:sc= 1.08 K(o=2.3,f=-2.9) USER MOD Set 1.2: A 19 HIS : no HE2:sc= 1.18 K(o=2.3,f=-7.7!) USER MOD Single : A 1 GLY N :NH3+ 177:sc= -0.0305 (180deg=-0.0307) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 151:sc= -2.2 (180deg=-4.62!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 31:sc= 1.25 USER MOD Single : A 14 GLN : amide:sc= -0.04 X(o=-0.04,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.478 1.189 -0.575 1.00 0.00 N ATOM 2 CA GLY A 1 2.049 1.666 -1.847 1.00 0.00 C ATOM 3 C GLY A 1 2.654 0.558 -2.724 1.00 0.00 C ATOM 4 O GLY A 1 2.566 -0.608 -2.374 1.00 0.00 O ATOM 0 H3 GLY A 1 1.137 2.001 -0.021 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.270 2.176 -2.413 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.821 2.404 -1.631 1.00 0.00 H new ATOM 8 N PRO A 2 3.240 0.846 -3.898 1.00 0.00 N ATOM 9 CA PRO A 2 3.652 -0.189 -4.858 1.00 0.00 C ATOM 10 C PRO A 2 4.977 -0.911 -4.490 1.00 0.00 C ATOM 11 O PRO A 2 5.968 -0.795 -5.208 1.00 0.00 O ATOM 12 CB PRO A 2 3.697 0.561 -6.198 1.00 0.00 C ATOM 13 CG PRO A 2 4.145 1.967 -5.793 1.00 0.00 C ATOM 14 CD PRO A 2 3.422 2.175 -4.460 1.00 0.00 C ATOM 0 HA PRO A 2 2.957 -1.028 -4.878 1.00 0.00 H new ATOM 0 HB2 PRO A 2 4.397 0.100 -6.895 1.00 0.00 H new ATOM 0 HB3 PRO A 2 2.723 0.573 -6.686 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.227 2.032 -5.682 1.00 0.00 H new ATOM 0 HG3 PRO A 2 3.855 2.714 -6.532 1.00 0.00 H new ATOM 0 HD2 PRO A 2 4.008 2.806 -3.791 1.00 0.00 H new ATOM 0 HD3 PRO A 2 2.463 2.672 -4.608 1.00 0.00 H new ATOM 22 N THR A 3 4.988 -1.691 -3.402 1.00 0.00 N ATOM 23 CA THR A 3 6.119 -2.513 -2.904 1.00 0.00 C ATOM 24 C THR A 3 5.583 -3.843 -2.302 1.00 0.00 C ATOM 25 O THR A 3 4.383 -4.084 -2.424 1.00 0.00 O ATOM 26 CB THR A 3 6.965 -1.611 -1.971 1.00 0.00 C ATOM 27 OG1 THR A 3 8.216 -1.391 -2.576 1.00 0.00 O ATOM 28 CG2 THR A 3 7.295 -2.053 -0.552 1.00 0.00 C ATOM 0 H THR A 3 4.165 -1.776 -2.805 1.00 0.00 H new ATOM 0 HA THR A 3 6.793 -2.851 -3.691 1.00 0.00 H new ATOM 0 HB THR A 3 6.298 -0.757 -1.852 1.00 0.00 H new ATOM 0 HG1 THR A 3 8.763 -0.820 -1.998 1.00 0.00 H new ATOM 0 HG21 THR A 3 7.894 -1.286 -0.062 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.371 -2.203 0.006 1.00 0.00 H new ATOM 0 HG23 THR A 3 7.856 -2.987 -0.583 1.00 0.00 H new ATOM 36 N PRO A 4 6.400 -4.792 -1.779 1.00 0.00 N ATOM 37 CA PRO A 4 5.882 -6.050 -1.192 1.00 0.00 C ATOM 38 C PRO A 4 5.612 -6.106 0.339 1.00 0.00 C ATOM 39 O PRO A 4 5.072 -7.113 0.791 1.00 0.00 O ATOM 40 CB PRO A 4 6.888 -7.131 -1.615 1.00 0.00 C ATOM 41 CG PRO A 4 8.206 -6.373 -1.732 1.00 0.00 C ATOM 42 CD PRO A 4 7.768 -5.001 -2.249 1.00 0.00 C ATOM 0 HA PRO A 4 4.869 -6.183 -1.573 1.00 0.00 H new ATOM 0 HB2 PRO A 4 6.950 -7.931 -0.877 1.00 0.00 H new ATOM 0 HB3 PRO A 4 6.606 -7.592 -2.562 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.716 -6.299 -0.771 1.00 0.00 H new ATOM 0 HG3 PRO A 4 8.894 -6.863 -2.421 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.429 -4.218 -1.877 1.00 0.00 H new ATOM 0 HD3 PRO A 4 7.813 -4.965 -3.337 1.00 0.00 H new ATOM 50 N MET A 5 5.954 -5.100 1.160 1.00 0.00 N ATOM 51 CA MET A 5 5.785 -5.155 2.638 1.00 0.00 C ATOM 52 C MET A 5 4.389 -4.693 3.113 1.00 0.00 C ATOM 53 O MET A 5 3.697 -3.961 2.414 1.00 0.00 O ATOM 54 CB MET A 5 6.891 -4.329 3.334 1.00 0.00 C ATOM 55 CG MET A 5 8.142 -5.152 3.690 1.00 0.00 C ATOM 56 SD MET A 5 9.051 -5.946 2.330 1.00 0.00 S ATOM 57 CE MET A 5 9.342 -4.548 1.226 1.00 0.00 C ATOM 0 H MET A 5 6.356 -4.223 0.828 1.00 0.00 H new ATOM 0 HA MET A 5 5.875 -6.204 2.921 1.00 0.00 H new ATOM 0 HB2 MET A 5 7.182 -3.505 2.683 1.00 0.00 H new ATOM 0 HB3 MET A 5 6.485 -3.888 4.244 1.00 0.00 H new ATOM 0 HG2 MET A 5 8.835 -4.497 4.218 1.00 0.00 H new ATOM 0 HG3 MET A 5 7.842 -5.930 4.392 1.00 0.00 H new ATOM 0 HE1 MET A 5 10.260 -4.715 0.662 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.505 -4.449 0.535 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.437 -3.635 1.813 1.00 0.00 H new ATOM 67 N VAL A 6 3.955 -5.056 4.327 1.00 0.00 N ATOM 68 CA VAL A 6 2.586 -4.759 4.806 1.00 0.00 C ATOM 69 C VAL A 6 2.522 -3.549 5.747 1.00 0.00 C ATOM 70 O VAL A 6 3.351 -3.385 6.637 1.00 0.00 O ATOM 71 CB VAL A 6 1.914 -6.019 5.391 1.00 0.00 C ATOM 72 CG1 VAL A 6 2.537 -6.499 6.707 1.00 0.00 C ATOM 73 CG2 VAL A 6 0.406 -5.808 5.588 1.00 0.00 C ATOM 0 H VAL A 6 4.530 -5.558 5.003 1.00 0.00 H new ATOM 0 HA VAL A 6 2.003 -4.461 3.934 1.00 0.00 H new ATOM 0 HB VAL A 6 2.085 -6.800 4.650 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.011 -7.388 7.056 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.588 -6.739 6.546 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.455 -5.712 7.457 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.037 -6.714 6.001 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.241 -4.978 6.275 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.058 -5.582 4.628 1.00 0.00 H new ATOM 83 N GLY A 7 1.507 -2.693 5.572 1.00 0.00 N ATOM 84 CA GLY A 7 1.335 -1.436 6.317 1.00 0.00 C ATOM 85 C GLY A 7 1.774 -0.208 5.509 1.00 0.00 C ATOM 86 O GLY A 7 2.111 -0.338 4.334 1.00 0.00 O ATOM 0 H GLY A 7 0.764 -2.858 4.893 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.288 -1.325 6.599 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.911 -1.484 7.241 1.00 0.00 H new ATOM 90 N LEU A 8 1.766 0.980 6.136 1.00 0.00 N ATOM 91 CA LEU A 8 2.176 2.312 5.626 1.00 0.00 C ATOM 92 C LEU A 8 1.357 2.877 4.450 1.00 0.00 C ATOM 93 O LEU A 8 1.049 4.064 4.429 1.00 0.00 O ATOM 94 CB LEU A 8 3.686 2.317 5.287 1.00 0.00 C ATOM 95 CG LEU A 8 4.506 3.516 5.784 1.00 0.00 C ATOM 96 CD1 LEU A 8 4.062 4.868 5.234 1.00 0.00 C ATOM 97 CD2 LEU A 8 4.590 3.567 7.312 1.00 0.00 C ATOM 0 H LEU A 8 1.444 1.045 7.102 1.00 0.00 H new ATOM 0 HA LEU A 8 1.960 2.992 6.450 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.129 1.410 5.698 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.791 2.260 4.204 1.00 0.00 H new ATOM 0 HG LEU A 8 5.502 3.337 5.378 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.699 5.653 5.641 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.142 4.863 4.147 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.027 5.055 5.521 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.180 4.432 7.615 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.586 3.648 7.729 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.064 2.657 7.681 1.00 0.00 H new ATOM 109 N ASP A 9 1.026 2.039 3.473 1.00 0.00 N ATOM 110 CA ASP A 9 0.152 2.345 2.348 1.00 0.00 C ATOM 111 C ASP A 9 -1.232 2.785 2.858 1.00 0.00 C ATOM 112 O ASP A 9 -1.886 2.040 3.582 1.00 0.00 O ATOM 113 CB ASP A 9 0.105 1.121 1.409 1.00 0.00 C ATOM 114 CG ASP A 9 0.270 1.488 -0.075 1.00 0.00 C ATOM 115 OD1 ASP A 9 -0.746 1.201 -0.754 1.00 0.00 O ATOM 0 H ASP A 9 1.377 1.082 3.444 1.00 0.00 H new ATOM 0 HA ASP A 9 0.538 3.184 1.769 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.892 0.423 1.693 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.845 0.603 1.545 1.00 0.00 H new ATOM 120 N SER A 10 -1.640 4.017 2.528 1.00 0.00 N ATOM 121 CA SER A 10 -2.605 4.861 3.272 1.00 0.00 C ATOM 122 C SER A 10 -3.891 4.183 3.800 1.00 0.00 C ATOM 123 O SER A 10 -4.380 4.530 4.874 1.00 0.00 O ATOM 124 CB SER A 10 -2.947 6.055 2.376 1.00 0.00 C ATOM 125 OG SER A 10 -3.686 7.039 3.069 1.00 0.00 O ATOM 0 H SER A 10 -1.291 4.484 1.691 1.00 0.00 H new ATOM 0 HA SER A 10 -2.104 5.144 4.198 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.027 6.496 1.992 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.520 5.710 1.515 1.00 0.00 H new ATOM 0 HG SER A 10 -3.884 7.785 2.465 1.00 0.00 H new ATOM 131 N VAL A 11 -4.410 3.184 3.078 1.00 0.00 N ATOM 132 CA VAL A 11 -5.364 2.174 3.581 1.00 0.00 C ATOM 133 C VAL A 11 -4.962 0.817 3.013 1.00 0.00 C ATOM 134 O VAL A 11 -4.692 -0.123 3.754 1.00 0.00 O ATOM 135 CB VAL A 11 -6.833 2.496 3.223 1.00 0.00 C ATOM 136 CG1 VAL A 11 -7.791 1.419 3.757 1.00 0.00 C ATOM 137 CG2 VAL A 11 -7.292 3.835 3.807 1.00 0.00 C ATOM 0 H VAL A 11 -4.174 3.047 2.095 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.317 2.172 4.670 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.864 2.535 2.134 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.815 1.677 3.487 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -7.533 0.454 3.321 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.705 1.361 4.842 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -8.330 4.017 3.528 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -7.208 3.806 4.893 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -6.666 4.637 3.416 1.00 0.00 H new ATOM 147 N SER A 12 -4.953 0.730 1.680 1.00 0.00 N ATOM 148 CA SER A 12 -4.488 -0.380 0.839 1.00 0.00 C ATOM 149 C SER A 12 -4.592 0.043 -0.633 1.00 0.00 C ATOM 150 O SER A 12 -5.658 -0.075 -1.234 1.00 0.00 O ATOM 151 CB SER A 12 -5.312 -1.662 1.070 1.00 0.00 C ATOM 152 OG SER A 12 -4.972 -2.295 2.288 1.00 0.00 O ATOM 0 H SER A 12 -5.301 1.501 1.111 1.00 0.00 H new ATOM 0 HA SER A 12 -3.455 -0.605 1.105 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.374 -1.416 1.073 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.148 -2.353 0.243 1.00 0.00 H new ATOM 0 HG SER A 12 -4.699 -1.619 2.943 1.00 0.00 H new ATOM 158 N GLY A 13 -3.515 0.596 -1.201 1.00 0.00 N ATOM 159 CA GLY A 13 -3.325 0.721 -2.654 1.00 0.00 C ATOM 160 C GLY A 13 -2.568 -0.492 -3.189 1.00 0.00 C ATOM 161 O GLY A 13 -2.961 -1.086 -4.188 1.00 0.00 O ATOM 0 H GLY A 13 -2.739 0.975 -0.659 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -4.292 0.804 -3.150 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.772 1.633 -2.879 1.00 0.00 H new ATOM 165 N GLN A 14 -1.507 -0.869 -2.477 1.00 0.00 N ATOM 166 CA GLN A 14 -0.819 -2.157 -2.495 1.00 0.00 C ATOM 167 C GLN A 14 -0.317 -2.444 -1.058 1.00 0.00 C ATOM 168 O GLN A 14 -1.055 -2.994 -0.247 1.00 0.00 O ATOM 169 CB GLN A 14 0.300 -2.131 -3.571 1.00 0.00 C ATOM 170 CG GLN A 14 -0.045 -2.746 -4.939 1.00 0.00 C ATOM 171 CD GLN A 14 -0.036 -4.272 -4.949 1.00 0.00 C ATOM 172 OE1 GLN A 14 -0.973 -4.928 -5.369 1.00 0.00 O ATOM 173 NE2 GLN A 14 1.034 -4.915 -4.534 1.00 0.00 N ATOM 0 H GLN A 14 -1.070 -0.226 -1.817 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.478 -2.977 -2.779 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.597 -1.094 -3.729 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.169 -2.654 -3.172 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.031 -2.396 -5.246 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.667 -2.383 -5.680 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.835 -4.395 -4.177 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.062 -5.934 -4.570 1.00 0.00 H new ATOM 182 N TYR A 15 0.910 -2.029 -0.732 1.00 0.00 N ATOM 183 CA TYR A 15 1.809 -2.610 0.268 1.00 0.00 C ATOM 184 C TYR A 15 3.068 -1.721 0.482 1.00 0.00 C ATOM 185 O TYR A 15 4.017 -1.766 -0.296 1.00 0.00 O ATOM 186 CB TYR A 15 2.212 -4.003 -0.261 1.00 0.00 C ATOM 187 CG TYR A 15 1.254 -5.159 -0.030 1.00 0.00 C ATOM 188 CD1 TYR A 15 0.673 -5.392 1.230 1.00 0.00 C ATOM 189 CD2 TYR A 15 0.965 -6.028 -1.100 1.00 0.00 C ATOM 190 CE1 TYR A 15 -0.228 -6.462 1.410 1.00 0.00 C ATOM 191 CE2 TYR A 15 0.071 -7.100 -0.930 1.00 0.00 C ATOM 192 CZ TYR A 15 -0.536 -7.310 0.324 1.00 0.00 C ATOM 193 OH TYR A 15 -1.407 -8.340 0.487 1.00 0.00 O ATOM 0 H TYR A 15 1.330 -1.222 -1.192 1.00 0.00 H new ATOM 0 HA TYR A 15 1.312 -2.681 1.235 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.378 -3.917 -1.335 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.169 -4.267 0.190 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.918 -4.749 2.063 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.434 -5.870 -2.060 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.681 -6.632 2.376 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.149 -7.759 -1.757 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.506 -8.822 -0.361 1.00 0.00 H new ATOM 203 N TRP A 16 3.087 -0.901 1.544 1.00 0.00 N ATOM 204 CA TRP A 16 4.240 -0.124 2.050 1.00 0.00 C ATOM 205 C TRP A 16 4.769 1.019 1.151 1.00 0.00 C ATOM 206 O TRP A 16 5.840 0.937 0.558 1.00 0.00 O ATOM 207 CB TRP A 16 5.311 -1.113 2.532 1.00 0.00 C ATOM 208 CG TRP A 16 6.395 -0.654 3.452 1.00 0.00 C ATOM 209 CD1 TRP A 16 7.664 -0.338 3.110 1.00 0.00 C ATOM 210 CD2 TRP A 16 6.347 -0.617 4.905 1.00 0.00 C ATOM 211 NE1 TRP A 16 8.409 -0.151 4.261 1.00 0.00 N ATOM 212 CE2 TRP A 16 7.630 -0.252 5.397 1.00 0.00 C ATOM 213 CE3 TRP A 16 5.350 -0.904 5.857 1.00 0.00 C ATOM 214 CZ2 TRP A 16 7.891 -0.114 6.770 1.00 0.00 C ATOM 215 CZ3 TRP A 16 5.599 -0.781 7.235 1.00 0.00 C ATOM 216 CH2 TRP A 16 6.864 -0.376 7.694 1.00 0.00 C ATOM 0 H TRP A 16 2.251 -0.750 2.109 1.00 0.00 H new ATOM 0 HA TRP A 16 3.881 0.470 2.890 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.793 -1.935 3.026 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.792 -1.526 1.646 1.00 0.00 H new ATOM 0 HD1 TRP A 16 8.037 -0.246 2.100 1.00 0.00 H new ATOM 0 HE1 TRP A 16 9.411 0.038 4.269 1.00 0.00 H new ATOM 0 HE3 TRP A 16 4.375 -1.225 5.522 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.869 0.190 7.112 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.814 -0.999 7.944 1.00 0.00 H new ATOM 0 HH2 TRP A 16 7.047 -0.266 8.753 1.00 0.00 H new ATOM 227 N ASP A 17 4.079 2.169 1.174 1.00 0.00 N ATOM 228 CA ASP A 17 4.485 3.493 0.626 1.00 0.00 C ATOM 229 C ASP A 17 5.798 4.092 1.218 1.00 0.00 C ATOM 230 O ASP A 17 6.152 5.245 0.960 1.00 0.00 O ATOM 231 CB ASP A 17 3.319 4.493 0.853 1.00 0.00 C ATOM 232 CG ASP A 17 2.301 4.544 -0.291 1.00 0.00 C ATOM 233 OD1 ASP A 17 2.733 4.695 -1.455 1.00 0.00 O ATOM 234 OD2 ASP A 17 1.093 4.393 -0.007 1.00 0.00 O ATOM 0 H ASP A 17 3.155 2.213 1.604 1.00 0.00 H new ATOM 0 HA ASP A 17 4.700 3.329 -0.430 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.800 4.226 1.774 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.734 5.490 0.999 1.00 0.00 H new ATOM 239 N GLN A 18 6.527 3.365 2.071 1.00 0.00 N ATOM 240 CA GLN A 18 7.659 3.900 2.837 1.00 0.00 C ATOM 241 C GLN A 18 8.938 4.049 1.991 1.00 0.00 C ATOM 242 O GLN A 18 9.239 3.232 1.130 1.00 0.00 O ATOM 243 CB GLN A 18 7.935 2.970 4.028 1.00 0.00 C ATOM 244 CG GLN A 18 8.289 3.675 5.350 1.00 0.00 C ATOM 245 CD GLN A 18 9.704 3.348 5.801 1.00 0.00 C ATOM 246 OE1 GLN A 18 10.678 3.809 5.225 1.00 0.00 O ATOM 247 NE2 GLN A 18 9.877 2.589 6.859 1.00 0.00 N ATOM 0 H GLN A 18 6.346 2.378 2.251 1.00 0.00 H new ATOM 0 HA GLN A 18 7.386 4.900 3.175 1.00 0.00 H new ATOM 0 HB2 GLN A 18 7.055 2.348 4.192 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.754 2.301 3.762 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.187 4.753 5.226 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.582 3.374 6.123 1.00 0.00 H new ATOM 0 HE21 GLN A 18 9.069 2.200 7.345 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.819 2.388 7.194 1.00 0.00 H new ATOM 256 N HIS A 19 9.773 5.046 2.310 1.00 0.00 N ATOM 257 CA HIS A 19 11.019 5.407 1.596 1.00 0.00 C ATOM 258 C HIS A 19 12.190 4.390 1.628 1.00 0.00 C ATOM 259 O HIS A 19 13.340 4.813 1.512 1.00 0.00 O ATOM 260 CB HIS A 19 11.478 6.807 2.062 1.00 0.00 C ATOM 261 CG HIS A 19 12.194 6.872 3.401 1.00 0.00 C ATOM 262 ND1 HIS A 19 12.113 5.959 4.437 1.00 0.00 N ATOM 263 CD2 HIS A 19 13.106 7.823 3.764 1.00 0.00 C ATOM 264 CE1 HIS A 19 12.943 6.357 5.417 1.00 0.00 C ATOM 265 NE2 HIS A 19 13.559 7.494 5.032 1.00 0.00 N ATOM 0 H HIS A 19 9.596 5.655 3.109 1.00 0.00 H new ATOM 0 HA HIS A 19 10.743 5.398 0.542 1.00 0.00 H new ATOM 0 HB2 HIS A 19 12.139 7.221 1.301 1.00 0.00 H new ATOM 0 HB3 HIS A 19 10.603 7.455 2.111 1.00 0.00 H new ATOM 0 HD1 HIS A 19 11.524 5.126 4.454 1.00 0.00 H new ATOM 0 HD2 HIS A 19 13.416 8.672 3.173 1.00 0.00 H new ATOM 0 HE1 HIS A 19 13.092 5.849 6.359 1.00 0.00 H new ATOM 274 N ALA A 20 11.954 3.099 1.856 1.00 0.00 N ATOM 275 CA ALA A 20 12.993 2.073 1.979 1.00 0.00 C ATOM 276 C ALA A 20 12.664 0.835 1.117 1.00 0.00 C ATOM 277 O ALA A 20 11.486 0.512 0.967 1.00 0.00 O ATOM 278 CB ALA A 20 13.128 1.713 3.462 1.00 0.00 C ATOM 0 H ALA A 20 11.011 2.726 1.963 1.00 0.00 H new ATOM 0 HA ALA A 20 13.943 2.457 1.608 1.00 0.00 H new ATOM 0 HB1 ALA A 20 13.897 0.949 3.583 1.00 0.00 H new ATOM 0 HB2 ALA A 20 13.407 2.602 4.028 1.00 0.00 H new ATOM 0 HB3 ALA A 20 12.176 1.331 3.832 1.00 0.00 H new ATOM 284 N PRO A 21 13.673 0.143 0.549 1.00 0.00 N ATOM 285 CA PRO A 21 13.447 -0.957 -0.394 1.00 0.00 C ATOM 286 C PRO A 21 12.891 -2.222 0.276 1.00 0.00 C ATOM 287 O PRO A 21 12.120 -2.950 -0.341 1.00 0.00 O ATOM 288 CB PRO A 21 14.811 -1.202 -1.047 1.00 0.00 C ATOM 289 CG PRO A 21 15.809 -0.782 0.034 1.00 0.00 C ATOM 290 CD PRO A 21 15.101 0.393 0.708 1.00 0.00 C ATOM 0 HA PRO A 21 12.683 -0.695 -1.126 1.00 0.00 H new ATOM 0 HB2 PRO A 21 14.939 -2.248 -1.327 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.932 -0.612 -1.955 1.00 0.00 H new ATOM 0 HG2 PRO A 21 16.009 -1.591 0.737 1.00 0.00 H new ATOM 0 HG3 PRO A 21 16.767 -0.486 -0.393 1.00 0.00 H new ATOM 0 HD2 PRO A 21 15.371 0.459 1.762 1.00 0.00 H new ATOM 0 HD3 PRO A 21 15.386 1.338 0.246 1.00 0.00 H new ATOM 298 N LEU A 22 13.255 -2.454 1.540 1.00 0.00 N ATOM 299 CA LEU A 22 12.615 -3.376 2.476 1.00 0.00 C ATOM 300 C LEU A 22 12.493 -2.693 3.850 1.00 0.00 C ATOM 301 O LEU A 22 13.020 -1.594 4.055 1.00 0.00 O ATOM 302 CB LEU A 22 13.365 -4.725 2.573 1.00 0.00 C ATOM 303 CG LEU A 22 13.347 -5.589 1.294 1.00 0.00 C ATOM 304 CD1 LEU A 22 14.589 -5.350 0.427 1.00 0.00 C ATOM 305 CD2 LEU A 22 13.305 -7.079 1.637 1.00 0.00 C ATOM 0 H LEU A 22 14.051 -1.974 1.960 1.00 0.00 H new ATOM 0 HA LEU A 22 11.619 -3.615 2.104 1.00 0.00 H new ATOM 0 HB2 LEU A 22 14.403 -4.525 2.841 1.00 0.00 H new ATOM 0 HB3 LEU A 22 12.931 -5.304 3.388 1.00 0.00 H new ATOM 0 HG LEU A 22 12.452 -5.298 0.745 1.00 0.00 H new ATOM 0 HD11 LEU A 22 14.537 -5.977 -0.463 1.00 0.00 H new ATOM 0 HD12 LEU A 22 14.630 -4.302 0.131 1.00 0.00 H new ATOM 0 HD13 LEU A 22 15.484 -5.601 0.996 1.00 0.00 H new ATOM 0 HD21 LEU A 22 13.293 -7.664 0.717 1.00 0.00 H new ATOM 0 HD22 LEU A 22 14.185 -7.342 2.223 1.00 0.00 H new ATOM 0 HD23 LEU A 22 12.406 -7.294 2.215 1.00 0.00 H new