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= 0.878 K(o=2,f=-1.2!) USER MOD Set 1.2: A 19 HIS : no HE2:sc= 1.1 K(o=2,f=-7.2!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 145:sc= -2.21 (180deg=-6.14!) USER MOD Single : A 10 SER OG : rot 83:sc= 1.23 USER MOD Single : A 12 SER OG : rot 114:sc= 1.27 USER MOD Single : A 14 GLN :FLIP amide:sc= 0.181 F(o=-1.9!,f=0.18) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.822 0.336 -0.159 1.00 0.00 N ATOM 2 CA GLY A 1 1.295 0.775 -1.484 1.00 0.00 C ATOM 3 C GLY A 1 1.932 -0.302 -2.387 1.00 0.00 C ATOM 4 O GLY A 1 1.872 -1.491 -2.086 1.00 0.00 O ATOM 0 H3 GLY A 1 0.416 1.147 0.351 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.451 1.211 -2.019 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.025 1.571 -1.338 1.00 0.00 H new ATOM 8 N PRO A 2 2.467 0.058 -3.566 1.00 0.00 N ATOM 9 CA PRO A 2 2.950 -0.891 -4.580 1.00 0.00 C ATOM 10 C PRO A 2 4.385 -1.421 -4.321 1.00 0.00 C ATOM 11 O PRO A 2 5.290 -1.178 -5.117 1.00 0.00 O ATOM 12 CB PRO A 2 2.814 -0.110 -5.898 1.00 0.00 C ATOM 13 CG PRO A 2 3.119 1.325 -5.475 1.00 0.00 C ATOM 14 CD PRO A 2 2.464 1.413 -4.099 1.00 0.00 C ATOM 0 HA PRO A 2 2.372 -1.815 -4.580 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.514 -0.466 -6.653 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.814 -0.203 -6.322 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.191 1.514 -5.426 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.699 2.051 -6.171 1.00 0.00 H new ATOM 0 HD2 PRO A 2 3.016 2.090 -3.447 1.00 0.00 H new ATOM 0 HD3 PRO A 2 1.448 1.800 -4.175 1.00 0.00 H new ATOM 22 N THR A 3 4.600 -2.184 -3.242 1.00 0.00 N ATOM 23 CA THR A 3 5.882 -2.850 -2.899 1.00 0.00 C ATOM 24 C THR A 3 5.614 -4.256 -2.298 1.00 0.00 C ATOM 25 O THR A 3 4.457 -4.671 -2.309 1.00 0.00 O ATOM 26 CB THR A 3 6.712 -1.874 -2.032 1.00 0.00 C ATOM 27 OG1 THR A 3 7.948 -1.632 -2.661 1.00 0.00 O ATOM 28 CG2 THR A 3 7.065 -2.250 -0.600 1.00 0.00 C ATOM 0 H THR A 3 3.868 -2.366 -2.555 1.00 0.00 H new ATOM 0 HA THR A 3 6.493 -3.063 -3.776 1.00 0.00 H new ATOM 0 HB THR A 3 6.027 -1.030 -1.953 1.00 0.00 H new ATOM 0 HG1 THR A 3 8.477 -1.013 -2.116 1.00 0.00 H new ATOM 0 HG21 THR A 3 7.648 -1.448 -0.147 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.150 -2.402 -0.028 1.00 0.00 H new ATOM 0 HG23 THR A 3 7.650 -3.170 -0.599 1.00 0.00 H new ATOM 36 N PRO A 4 6.605 -5.085 -1.894 1.00 0.00 N ATOM 37 CA PRO A 4 6.327 -6.423 -1.323 1.00 0.00 C ATOM 38 C PRO A 4 6.077 -6.554 0.207 1.00 0.00 C ATOM 39 O PRO A 4 5.706 -7.643 0.635 1.00 0.00 O ATOM 40 CB PRO A 4 7.499 -7.304 -1.779 1.00 0.00 C ATOM 41 CG PRO A 4 8.649 -6.329 -2.007 1.00 0.00 C ATOM 42 CD PRO A 4 7.948 -5.052 -2.468 1.00 0.00 C ATOM 0 HA PRO A 4 5.349 -6.727 -1.695 1.00 0.00 H new ATOM 0 HB2 PRO A 4 7.754 -8.047 -1.023 1.00 0.00 H new ATOM 0 HB3 PRO A 4 7.254 -7.848 -2.691 1.00 0.00 H new ATOM 0 HG2 PRO A 4 9.223 -6.165 -1.095 1.00 0.00 H new ATOM 0 HG3 PRO A 4 9.345 -6.699 -2.760 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.491 -4.169 -2.133 1.00 0.00 H new ATOM 0 HD3 PRO A 4 7.904 -5.005 -3.556 1.00 0.00 H new ATOM 50 N MET A 5 6.252 -5.519 1.045 1.00 0.00 N ATOM 51 CA MET A 5 6.128 -5.623 2.526 1.00 0.00 C ATOM 52 C MET A 5 4.704 -5.336 3.039 1.00 0.00 C ATOM 53 O MET A 5 3.894 -4.738 2.340 1.00 0.00 O ATOM 54 CB MET A 5 7.138 -4.685 3.222 1.00 0.00 C ATOM 55 CG MET A 5 8.479 -5.365 3.542 1.00 0.00 C ATOM 56 SD MET A 5 9.434 -6.028 2.149 1.00 0.00 S ATOM 57 CE MET A 5 9.528 -4.579 1.079 1.00 0.00 C ATOM 0 H MET A 5 6.484 -4.580 0.723 1.00 0.00 H new ATOM 0 HA MET A 5 6.352 -6.659 2.778 1.00 0.00 H new ATOM 0 HB2 MET A 5 7.320 -3.821 2.583 1.00 0.00 H new ATOM 0 HB3 MET A 5 6.698 -4.311 4.147 1.00 0.00 H new ATOM 0 HG2 MET A 5 9.105 -4.644 4.067 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.285 -6.183 4.236 1.00 0.00 H new ATOM 0 HE1 MET A 5 10.490 -4.567 0.567 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.725 -4.618 0.343 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.426 -3.676 1.680 1.00 0.00 H new ATOM 67 N VAL A 6 4.375 -5.697 4.287 1.00 0.00 N ATOM 68 CA VAL A 6 3.010 -5.550 4.841 1.00 0.00 C ATOM 69 C VAL A 6 2.926 -4.475 5.930 1.00 0.00 C ATOM 70 O VAL A 6 3.826 -4.323 6.749 1.00 0.00 O ATOM 71 CB VAL A 6 2.448 -6.915 5.289 1.00 0.00 C ATOM 72 CG1 VAL A 6 3.148 -7.497 6.522 1.00 0.00 C ATOM 73 CG2 VAL A 6 0.938 -6.842 5.557 1.00 0.00 C ATOM 0 H VAL A 6 5.042 -6.099 4.945 1.00 0.00 H new ATOM 0 HA VAL A 6 2.367 -5.188 4.039 1.00 0.00 H new ATOM 0 HB VAL A 6 2.645 -7.586 4.453 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.698 -8.457 6.777 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.207 -7.638 6.306 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.037 -6.810 7.361 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.576 -7.821 5.871 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.743 -6.114 6.344 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.421 -6.539 4.647 1.00 0.00 H new ATOM 83 N GLY A 7 1.823 -3.720 5.945 1.00 0.00 N ATOM 84 CA GLY A 7 1.619 -2.564 6.823 1.00 0.00 C ATOM 85 C GLY A 7 1.797 -1.227 6.095 1.00 0.00 C ATOM 86 O GLY A 7 1.968 -1.189 4.878 1.00 0.00 O ATOM 0 H GLY A 7 1.028 -3.900 5.332 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.617 -2.610 7.250 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.322 -2.616 7.654 1.00 0.00 H new ATOM 90 N LEU A 8 1.743 -0.127 6.855 1.00 0.00 N ATOM 91 CA LEU A 8 1.918 1.281 6.448 1.00 0.00 C ATOM 92 C LEU A 8 0.848 1.825 5.481 1.00 0.00 C ATOM 93 O LEU A 8 0.228 2.838 5.780 1.00 0.00 O ATOM 94 CB LEU A 8 3.351 1.490 5.899 1.00 0.00 C ATOM 95 CG LEU A 8 3.997 2.876 6.079 1.00 0.00 C ATOM 96 CD1 LEU A 8 3.176 4.048 5.545 1.00 0.00 C ATOM 97 CD2 LEU A 8 4.356 3.150 7.540 1.00 0.00 C ATOM 0 H LEU A 8 1.561 -0.200 7.856 1.00 0.00 H new ATOM 0 HA LEU A 8 1.774 1.876 7.350 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.001 0.754 6.372 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.337 1.264 4.833 1.00 0.00 H new ATOM 0 HG LEU A 8 4.898 2.818 5.469 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.715 4.979 5.719 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.010 3.919 4.475 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.216 4.084 6.059 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.809 4.138 7.624 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.453 3.112 8.150 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.062 2.396 7.889 1.00 0.00 H new ATOM 109 N ASP A 9 0.640 1.173 4.337 1.00 0.00 N ATOM 110 CA ASP A 9 0.073 1.716 3.090 1.00 0.00 C ATOM 111 C ASP A 9 -1.251 2.486 3.254 1.00 0.00 C ATOM 112 O ASP A 9 -1.355 3.592 2.738 1.00 0.00 O ATOM 113 CB ASP A 9 -0.034 0.559 2.088 1.00 0.00 C ATOM 114 CG ASP A 9 -0.097 0.956 0.602 1.00 0.00 C ATOM 115 OD1 ASP A 9 -1.277 1.033 0.181 1.00 0.00 O ATOM 0 H ASP A 9 0.877 0.185 4.245 1.00 0.00 H new ATOM 0 HA ASP A 9 0.748 2.487 2.719 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.822 -0.100 2.231 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.926 -0.021 2.327 1.00 0.00 H new ATOM 120 N SER A 10 -2.199 1.949 4.037 1.00 0.00 N ATOM 121 CA SER A 10 -3.414 2.562 4.633 1.00 0.00 C ATOM 122 C SER A 10 -4.393 3.346 3.736 1.00 0.00 C ATOM 123 O SER A 10 -5.494 3.653 4.187 1.00 0.00 O ATOM 124 CB SER A 10 -3.019 3.445 5.824 1.00 0.00 C ATOM 125 OG SER A 10 -2.238 2.714 6.749 1.00 0.00 O ATOM 0 H SER A 10 -2.133 0.966 4.302 1.00 0.00 H new ATOM 0 HA SER A 10 -3.993 1.679 4.905 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.459 4.311 5.471 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.915 3.824 6.316 1.00 0.00 H new ATOM 0 HG SER A 10 -1.302 2.712 6.457 1.00 0.00 H new ATOM 131 N VAL A 11 -4.033 3.672 2.494 1.00 0.00 N ATOM 132 CA VAL A 11 -4.745 4.588 1.590 1.00 0.00 C ATOM 133 C VAL A 11 -4.708 4.055 0.160 1.00 0.00 C ATOM 134 O VAL A 11 -5.759 3.888 -0.451 1.00 0.00 O ATOM 135 CB VAL A 11 -4.143 6.012 1.649 1.00 0.00 C ATOM 136 CG1 VAL A 11 -4.983 6.997 0.827 1.00 0.00 C ATOM 137 CG2 VAL A 11 -4.053 6.575 3.077 1.00 0.00 C ATOM 0 H VAL A 11 -3.192 3.286 2.065 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.783 4.648 1.918 1.00 0.00 H new ATOM 0 HB VAL A 11 -3.137 5.911 1.243 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.539 7.991 0.885 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.011 6.672 -0.213 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.998 7.030 1.224 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.622 7.576 3.047 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.051 6.622 3.513 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.422 5.927 3.685 1.00 0.00 H new ATOM 147 N SER A 12 -3.515 3.760 -0.370 1.00 0.00 N ATOM 148 CA SER A 12 -3.332 3.219 -1.726 1.00 0.00 C ATOM 149 C SER A 12 -3.822 1.771 -1.890 1.00 0.00 C ATOM 150 O SER A 12 -4.040 1.323 -3.014 1.00 0.00 O ATOM 151 CB SER A 12 -1.860 3.310 -2.131 1.00 0.00 C ATOM 152 OG SER A 12 -1.362 4.614 -1.926 1.00 0.00 O ATOM 0 H SER A 12 -2.638 3.891 0.135 1.00 0.00 H new ATOM 0 HA SER A 12 -3.951 3.832 -2.381 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.274 2.597 -1.551 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.749 3.035 -3.180 1.00 0.00 H new ATOM 0 HG SER A 12 -0.683 4.598 -1.219 1.00 0.00 H new ATOM 158 N GLY A 13 -4.054 1.055 -0.782 1.00 0.00 N ATOM 159 CA GLY A 13 -4.796 -0.211 -0.728 1.00 0.00 C ATOM 160 C GLY A 13 -3.955 -1.492 -0.765 1.00 0.00 C ATOM 161 O GLY A 13 -4.505 -2.548 -1.067 1.00 0.00 O ATOM 0 H GLY A 13 -3.718 1.352 0.134 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -5.393 -0.219 0.184 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.493 -0.235 -1.565 1.00 0.00 H new ATOM 165 N GLN A 14 -2.640 -1.420 -0.534 1.00 0.00 N ATOM 166 CA GLN A 14 -1.696 -2.435 -1.018 1.00 0.00 C ATOM 167 C GLN A 14 -0.493 -2.647 -0.047 1.00 0.00 C ATOM 168 O GLN A 14 -0.484 -2.167 1.085 1.00 0.00 O ATOM 169 CB GLN A 14 -1.368 -2.006 -2.477 1.00 0.00 C ATOM 170 CG GLN A 14 -1.530 -3.086 -3.559 1.00 0.00 C ATOM 171 CD GLN A 14 -0.446 -4.162 -3.591 1.00 0.00 C ATOM 172 OE1 GLN A 14 0.804 -3.855 -3.313 1.00 0.00 O flip ATOM 173 NE2 GLN A 14 -0.702 -5.314 -3.885 1.00 0.00 N flip ATOM 0 H GLN A 14 -2.201 -0.663 -0.010 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.107 -3.444 -1.035 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.008 -1.163 -2.737 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.339 -1.646 -2.504 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.495 -3.573 -3.418 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.559 -2.597 -4.533 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.661 -5.583 -4.106 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.042 -6.011 -3.911 1.00 0.00 H new ATOM 182 N TYR A 15 0.506 -3.439 -0.422 1.00 0.00 N ATOM 183 CA TYR A 15 1.712 -3.801 0.342 1.00 0.00 C ATOM 184 C TYR A 15 2.796 -2.682 0.460 1.00 0.00 C ATOM 185 O TYR A 15 3.737 -2.608 -0.323 1.00 0.00 O ATOM 186 CB TYR A 15 2.244 -5.105 -0.281 1.00 0.00 C ATOM 187 CG TYR A 15 1.380 -6.322 -0.002 1.00 0.00 C ATOM 188 CD1 TYR A 15 1.373 -6.898 1.282 1.00 0.00 C ATOM 189 CD2 TYR A 15 0.565 -6.863 -1.016 1.00 0.00 C ATOM 190 CE1 TYR A 15 0.514 -7.977 1.571 1.00 0.00 C ATOM 191 CE2 TYR A 15 -0.290 -7.943 -0.734 1.00 0.00 C ATOM 192 CZ TYR A 15 -0.327 -8.495 0.561 1.00 0.00 C ATOM 193 OH TYR A 15 -1.163 -9.533 0.826 1.00 0.00 O ATOM 0 H TYR A 15 0.500 -3.884 -1.340 1.00 0.00 H new ATOM 0 HA TYR A 15 1.440 -3.943 1.388 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.328 -4.972 -1.360 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.249 -5.292 0.097 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.028 -6.512 2.049 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.597 -6.447 -2.012 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.499 -8.407 2.562 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.919 -8.350 -1.512 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.669 -9.760 0.018 1.00 0.00 H new ATOM 203 N TRP A 16 2.680 -1.830 1.496 1.00 0.00 N ATOM 204 CA TRP A 16 3.709 -0.910 2.058 1.00 0.00 C ATOM 205 C TRP A 16 4.242 0.237 1.157 1.00 0.00 C ATOM 206 O TRP A 16 5.255 0.123 0.478 1.00 0.00 O ATOM 207 CB TRP A 16 4.822 -1.760 2.698 1.00 0.00 C ATOM 208 CG TRP A 16 5.928 -1.104 3.475 1.00 0.00 C ATOM 209 CD1 TRP A 16 7.062 -0.595 2.942 1.00 0.00 C ATOM 210 CD2 TRP A 16 6.111 -1.035 4.924 1.00 0.00 C ATOM 211 NE1 TRP A 16 7.928 -0.229 3.953 1.00 0.00 N ATOM 212 CE2 TRP A 16 7.362 -0.408 5.196 1.00 0.00 C ATOM 213 CE3 TRP A 16 5.368 -1.468 6.042 1.00 0.00 C ATOM 214 CZ2 TRP A 16 7.808 -0.144 6.500 1.00 0.00 C ATOM 215 CZ3 TRP A 16 5.816 -1.237 7.357 1.00 0.00 C ATOM 216 CH2 TRP A 16 7.024 -0.557 7.590 1.00 0.00 C ATOM 0 H TRP A 16 1.800 -1.755 2.007 1.00 0.00 H new ATOM 0 HA TRP A 16 3.189 -0.314 2.808 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.339 -2.474 3.365 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.288 -2.336 1.898 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.260 -0.491 1.885 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.870 0.130 3.799 1.00 0.00 H new ATOM 0 HE3 TRP A 16 4.435 -1.988 5.886 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.743 0.371 6.664 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.227 -1.585 8.193 1.00 0.00 H new ATOM 0 HH2 TRP A 16 7.347 -0.353 8.600 1.00 0.00 H new ATOM 227 N ASP A 17 3.612 1.417 1.245 1.00 0.00 N ATOM 228 CA ASP A 17 3.977 2.680 0.544 1.00 0.00 C ATOM 229 C ASP A 17 5.232 3.428 1.071 1.00 0.00 C ATOM 230 O ASP A 17 5.493 4.571 0.689 1.00 0.00 O ATOM 231 CB ASP A 17 2.763 3.646 0.607 1.00 0.00 C ATOM 232 CG ASP A 17 2.082 3.902 -0.738 1.00 0.00 C ATOM 233 OD1 ASP A 17 2.765 3.876 -1.780 1.00 0.00 O ATOM 234 OD2 ASP A 17 0.839 4.027 -0.722 1.00 0.00 O ATOM 0 H ASP A 17 2.789 1.534 1.836 1.00 0.00 H new ATOM 0 HA ASP A 17 4.238 2.375 -0.469 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.027 3.239 1.300 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.095 4.599 1.018 1.00 0.00 H new ATOM 239 N GLN A 18 5.994 2.874 2.020 1.00 0.00 N ATOM 240 CA GLN A 18 7.056 3.648 2.682 1.00 0.00 C ATOM 241 C GLN A 18 8.254 3.940 1.754 1.00 0.00 C ATOM 242 O GLN A 18 8.624 3.128 0.916 1.00 0.00 O ATOM 243 CB GLN A 18 7.523 2.918 3.947 1.00 0.00 C ATOM 244 CG GLN A 18 7.898 3.862 5.104 1.00 0.00 C ATOM 245 CD GLN A 18 9.312 3.602 5.602 1.00 0.00 C ATOM 246 OE1 GLN A 18 10.278 4.070 5.019 1.00 0.00 O ATOM 247 NE2 GLN A 18 9.502 2.891 6.688 1.00 0.00 N ATOM 0 H GLN A 18 5.901 1.911 2.344 1.00 0.00 H new ATOM 0 HA GLN A 18 6.629 4.614 2.951 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.733 2.245 4.280 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.386 2.299 3.701 1.00 0.00 H new ATOM 0 HG2 GLN A 18 7.813 4.897 4.772 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.193 3.731 5.925 1.00 0.00 H new ATOM 0 HE21 GLN A 18 8.704 2.495 7.184 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.448 2.735 7.036 1.00 0.00 H new ATOM 256 N HIS A 19 8.939 5.072 1.977 1.00 0.00 N ATOM 257 CA HIS A 19 10.077 5.603 1.188 1.00 0.00 C ATOM 258 C HIS A 19 11.388 4.774 1.159 1.00 0.00 C ATOM 259 O HIS A 19 12.464 5.359 1.043 1.00 0.00 O ATOM 260 CB HIS A 19 10.341 7.065 1.616 1.00 0.00 C ATOM 261 CG HIS A 19 11.064 7.270 2.935 1.00 0.00 C ATOM 262 ND1 HIS A 19 11.233 6.348 3.951 1.00 0.00 N ATOM 263 CD2 HIS A 19 11.742 8.404 3.292 1.00 0.00 C ATOM 264 CE1 HIS A 19 11.988 6.912 4.912 1.00 0.00 C ATOM 265 NE2 HIS A 19 12.310 8.166 4.534 1.00 0.00 N ATOM 0 H HIS A 19 8.704 5.683 2.759 1.00 0.00 H new ATOM 0 HA HIS A 19 9.751 5.533 0.150 1.00 0.00 H new ATOM 0 HB2 HIS A 19 10.922 7.550 0.831 1.00 0.00 H new ATOM 0 HB3 HIS A 19 9.383 7.582 1.669 1.00 0.00 H new ATOM 0 HD1 HIS A 19 10.851 5.402 3.969 1.00 0.00 H new ATOM 0 HD2 HIS A 19 11.820 9.313 2.715 1.00 0.00 H new ATOM 0 HE1 HIS A 19 12.287 6.438 5.835 1.00 0.00 H new ATOM 274 N ALA A 20 11.340 3.456 1.332 1.00 0.00 N ATOM 275 CA ALA A 20 12.493 2.561 1.372 1.00 0.00 C ATOM 276 C ALA A 20 12.241 1.318 0.493 1.00 0.00 C ATOM 277 O ALA A 20 11.087 0.927 0.334 1.00 0.00 O ATOM 278 CB ALA A 20 12.736 2.188 2.839 1.00 0.00 C ATOM 0 H ALA A 20 10.457 2.960 1.454 1.00 0.00 H new ATOM 0 HA ALA A 20 13.381 3.048 0.970 1.00 0.00 H new ATOM 0 HB1 ALA A 20 13.593 1.518 2.907 1.00 0.00 H new ATOM 0 HB2 ALA A 20 12.935 3.091 3.416 1.00 0.00 H new ATOM 0 HB3 ALA A 20 11.853 1.689 3.239 1.00 0.00 H new ATOM 284 N PRO A 21 13.288 0.677 -0.065 1.00 0.00 N ATOM 285 CA PRO A 21 13.120 -0.483 -0.948 1.00 0.00 C ATOM 286 C PRO A 21 12.656 -1.742 -0.202 1.00 0.00 C ATOM 287 O PRO A 21 11.989 -2.593 -0.782 1.00 0.00 O ATOM 288 CB PRO A 21 14.495 -0.690 -1.592 1.00 0.00 C ATOM 289 CG PRO A 21 15.466 -0.154 -0.537 1.00 0.00 C ATOM 290 CD PRO A 21 14.698 1.019 0.073 1.00 0.00 C ATOM 0 HA PRO A 21 12.337 -0.301 -1.684 1.00 0.00 H new ATOM 0 HB2 PRO A 21 14.681 -1.741 -1.812 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.584 -0.147 -2.533 1.00 0.00 H new ATOM 0 HG2 PRO A 21 15.708 -0.910 0.210 1.00 0.00 H new ATOM 0 HG3 PRO A 21 16.408 0.168 -0.982 1.00 0.00 H new ATOM 0 HD2 PRO A 21 14.966 1.162 1.120 1.00 0.00 H new ATOM 0 HD3 PRO A 21 14.928 1.950 -0.445 1.00 0.00 H new ATOM 298 N LEU A 22 13.002 -1.845 1.082 1.00 0.00 N ATOM 299 CA LEU A 22 12.493 -2.809 2.051 1.00 0.00 C ATOM 300 C LEU A 22 12.521 -2.207 3.463 1.00 0.00 C ATOM 301 O LEU A 22 13.005 -1.087 3.653 1.00 0.00 O ATOM 302 CB LEU A 22 13.257 -4.144 1.944 1.00 0.00 C ATOM 303 CG LEU A 22 14.772 -4.032 2.230 1.00 0.00 C ATOM 304 CD1 LEU A 22 15.192 -4.886 3.422 1.00 0.00 C ATOM 305 CD2 LEU A 22 15.586 -4.457 1.007 1.00 0.00 C ATOM 0 H LEU A 22 13.689 -1.216 1.497 1.00 0.00 H new ATOM 0 HA LEU A 22 11.451 -3.035 1.826 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.819 -4.857 2.642 1.00 0.00 H new ATOM 0 HB3 LEU A 22 13.117 -4.551 0.942 1.00 0.00 H new ATOM 0 HG LEU A 22 14.970 -2.986 2.464 1.00 0.00 H new ATOM 0 HD11 LEU A 22 16.264 -4.778 3.588 1.00 0.00 H new ATOM 0 HD12 LEU A 22 14.653 -4.560 4.311 1.00 0.00 H new ATOM 0 HD13 LEU A 22 14.960 -5.932 3.220 1.00 0.00 H new ATOM 0 HD21 LEU A 22 16.649 -4.371 1.230 1.00 0.00 H new ATOM 0 HD22 LEU A 22 15.351 -5.491 0.755 1.00 0.00 H new ATOM 0 HD23 LEU A 22 15.339 -3.813 0.163 1.00 0.00 H new