USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=5 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 X(o=-0.16,f=-0.19) USER MOD Set 1.2: A 19 HIS : no HD1:sc= -0.164 X(o=-0.16,f=-0.19) 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= -2.18 (180deg=-5.22!) USER MOD Single : A 10 SER OG : rot -35:sc= 0.47 USER MOD Single : A 12 SER OG : rot 99:sc= 1.25 USER MOD Single : A 14 GLN : amide:sc= -1.07! X(o=-1.1!,f=-0.62) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.784 0.306 -0.156 1.00 0.00 N ATOM 2 CA GLY A 1 1.424 0.819 -1.379 1.00 0.00 C ATOM 3 C GLY A 1 1.937 -0.236 -2.372 1.00 0.00 C ATOM 4 O GLY A 1 1.826 -1.430 -2.116 1.00 0.00 O ATOM 0 H3 GLY A 1 0.479 1.104 0.437 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.709 1.458 -1.897 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.263 1.451 -1.087 1.00 0.00 H new ATOM 8 N PRO A 2 2.491 0.146 -3.538 1.00 0.00 N ATOM 9 CA PRO A 2 2.917 -0.790 -4.589 1.00 0.00 C ATOM 10 C PRO A 2 4.311 -1.427 -4.343 1.00 0.00 C ATOM 11 O PRO A 2 5.198 -1.313 -5.188 1.00 0.00 O ATOM 12 CB PRO A 2 2.846 0.050 -5.876 1.00 0.00 C ATOM 13 CG PRO A 2 3.264 1.436 -5.390 1.00 0.00 C ATOM 14 CD PRO A 2 2.619 1.521 -4.004 1.00 0.00 C ATOM 0 HA PRO A 2 2.276 -1.671 -4.631 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.518 -0.330 -6.646 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.843 0.055 -6.302 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.348 1.536 -5.338 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.903 2.222 -6.053 1.00 0.00 H new ATOM 0 HD2 PRO A 2 3.234 2.109 -3.322 1.00 0.00 H new ATOM 0 HD3 PRO A 2 1.645 2.008 -4.056 1.00 0.00 H new ATOM 22 N THR A 3 4.517 -2.116 -3.213 1.00 0.00 N ATOM 23 CA THR A 3 5.776 -2.815 -2.856 1.00 0.00 C ATOM 24 C THR A 3 5.474 -4.213 -2.251 1.00 0.00 C ATOM 25 O THR A 3 4.308 -4.609 -2.259 1.00 0.00 O ATOM 26 CB THR A 3 6.626 -1.841 -2.003 1.00 0.00 C ATOM 27 OG1 THR A 3 7.866 -1.633 -2.635 1.00 0.00 O ATOM 28 CG2 THR A 3 6.968 -2.188 -0.563 1.00 0.00 C ATOM 0 H THR A 3 3.797 -2.210 -2.496 1.00 0.00 H new ATOM 0 HA THR A 3 6.388 -3.063 -3.723 1.00 0.00 H new ATOM 0 HB THR A 3 5.954 -0.985 -1.940 1.00 0.00 H new ATOM 0 HG1 THR A 3 8.407 -1.016 -2.099 1.00 0.00 H new ATOM 0 HG21 THR A 3 7.568 -1.388 -0.129 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.049 -2.305 0.011 1.00 0.00 H new ATOM 0 HG23 THR A 3 7.533 -3.120 -0.538 1.00 0.00 H new ATOM 36 N PRO A 4 6.453 -5.062 -1.852 1.00 0.00 N ATOM 37 CA PRO A 4 6.161 -6.400 -1.295 1.00 0.00 C ATOM 38 C PRO A 4 5.893 -6.533 0.228 1.00 0.00 C ATOM 39 O PRO A 4 5.485 -7.615 0.641 1.00 0.00 O ATOM 40 CB PRO A 4 7.346 -7.283 -1.715 1.00 0.00 C ATOM 41 CG PRO A 4 8.502 -6.302 -1.879 1.00 0.00 C ATOM 42 CD PRO A 4 7.811 -5.039 -2.389 1.00 0.00 C ATOM 0 HA PRO A 4 5.193 -6.697 -1.698 1.00 0.00 H new ATOM 0 HB2 PRO A 4 7.568 -8.038 -0.960 1.00 0.00 H new ATOM 0 HB3 PRO A 4 7.138 -7.813 -2.644 1.00 0.00 H new ATOM 0 HG2 PRO A 4 9.019 -6.126 -0.936 1.00 0.00 H new ATOM 0 HG3 PRO A 4 9.246 -6.669 -2.587 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.343 -4.146 -2.060 1.00 0.00 H new ATOM 0 HD3 PRO A 4 7.797 -5.018 -3.479 1.00 0.00 H new ATOM 50 N MET A 5 6.108 -5.516 1.078 1.00 0.00 N ATOM 51 CA MET A 5 5.978 -5.653 2.554 1.00 0.00 C ATOM 52 C MET A 5 4.554 -5.387 3.075 1.00 0.00 C ATOM 53 O MET A 5 3.717 -4.833 2.373 1.00 0.00 O ATOM 54 CB MET A 5 6.989 -4.740 3.276 1.00 0.00 C ATOM 55 CG MET A 5 8.308 -5.463 3.584 1.00 0.00 C ATOM 56 SD MET A 5 9.242 -6.099 2.164 1.00 0.00 S ATOM 57 CE MET A 5 9.471 -4.570 1.236 1.00 0.00 C ATOM 0 H MET A 5 6.375 -4.580 0.774 1.00 0.00 H new ATOM 0 HA MET A 5 6.199 -6.696 2.779 1.00 0.00 H new ATOM 0 HB2 MET A 5 7.192 -3.866 2.658 1.00 0.00 H new ATOM 0 HB3 MET A 5 6.550 -4.378 4.206 1.00 0.00 H new ATOM 0 HG2 MET A 5 8.952 -4.776 4.134 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.090 -6.298 4.249 1.00 0.00 H new ATOM 0 HE1 MET A 5 10.443 -4.586 0.743 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.685 -4.478 0.486 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.423 -3.720 1.917 1.00 0.00 H new ATOM 67 N VAL A 6 4.251 -5.723 4.334 1.00 0.00 N ATOM 68 CA VAL A 6 2.883 -5.630 4.894 1.00 0.00 C ATOM 69 C VAL A 6 2.764 -4.577 5.998 1.00 0.00 C ATOM 70 O VAL A 6 3.549 -4.540 6.937 1.00 0.00 O ATOM 71 CB VAL A 6 2.368 -7.019 5.316 1.00 0.00 C ATOM 72 CG1 VAL A 6 3.134 -7.641 6.491 1.00 0.00 C ATOM 73 CG2 VAL A 6 0.870 -6.978 5.642 1.00 0.00 C ATOM 0 H VAL A 6 4.942 -6.068 5.000 1.00 0.00 H new ATOM 0 HA VAL A 6 2.226 -5.275 4.101 1.00 0.00 H new ATOM 0 HB VAL A 6 2.544 -7.660 4.452 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.710 -8.617 6.726 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.184 -7.757 6.221 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.054 -6.991 7.362 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.534 -7.972 5.937 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.695 -6.279 6.460 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.315 -6.654 4.762 1.00 0.00 H new ATOM 83 N GLY A 7 1.763 -3.697 5.884 1.00 0.00 N ATOM 84 CA GLY A 7 1.545 -2.552 6.779 1.00 0.00 C ATOM 85 C GLY A 7 1.686 -1.212 6.045 1.00 0.00 C ATOM 86 O GLY A 7 1.703 -1.188 4.815 1.00 0.00 O ATOM 0 H GLY A 7 1.062 -3.762 5.146 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.550 -2.621 7.220 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.261 -2.592 7.600 1.00 0.00 H new ATOM 90 N LEU A 8 1.788 -0.108 6.798 1.00 0.00 N ATOM 91 CA LEU A 8 2.034 1.284 6.358 1.00 0.00 C ATOM 92 C LEU A 8 0.978 1.889 5.403 1.00 0.00 C ATOM 93 O LEU A 8 0.334 2.864 5.764 1.00 0.00 O ATOM 94 CB LEU A 8 3.483 1.386 5.816 1.00 0.00 C ATOM 95 CG LEU A 8 4.195 2.753 5.815 1.00 0.00 C ATOM 96 CD1 LEU A 8 3.445 3.874 5.101 1.00 0.00 C ATOM 97 CD2 LEU A 8 4.521 3.212 7.236 1.00 0.00 C ATOM 0 H LEU A 8 1.694 -0.163 7.812 1.00 0.00 H new ATOM 0 HA LEU A 8 1.921 1.919 7.237 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.098 0.697 6.395 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.475 1.020 4.789 1.00 0.00 H new ATOM 0 HG LEU A 8 5.106 2.571 5.246 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.027 4.794 5.156 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.293 3.602 4.056 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.478 4.028 5.580 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.023 4.179 7.200 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.599 3.303 7.810 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.175 2.482 7.713 1.00 0.00 H new ATOM 109 N ASP A 9 0.835 1.326 4.201 1.00 0.00 N ATOM 110 CA ASP A 9 0.135 1.816 3.002 1.00 0.00 C ATOM 111 C ASP A 9 -1.176 2.568 3.295 1.00 0.00 C ATOM 112 O ASP A 9 -1.294 3.741 2.962 1.00 0.00 O ATOM 113 CB ASP A 9 -0.063 0.603 2.077 1.00 0.00 C ATOM 114 CG ASP A 9 -0.137 0.945 0.584 1.00 0.00 C ATOM 115 OD1 ASP A 9 -1.321 0.992 0.175 1.00 0.00 O ATOM 0 H ASP A 9 1.252 0.413 4.020 1.00 0.00 H new ATOM 0 HA ASP A 9 0.743 2.579 2.516 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.758 -0.097 2.236 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.980 0.089 2.365 1.00 0.00 H new ATOM 120 N SER A 10 -2.135 1.907 3.957 1.00 0.00 N ATOM 121 CA SER A 10 -3.390 2.421 4.552 1.00 0.00 C ATOM 122 C SER A 10 -4.352 3.243 3.669 1.00 0.00 C ATOM 123 O SER A 10 -5.474 3.508 4.105 1.00 0.00 O ATOM 124 CB SER A 10 -3.056 3.213 5.822 1.00 0.00 C ATOM 125 OG SER A 10 -4.219 3.413 6.608 1.00 0.00 O ATOM 0 H SER A 10 -2.050 0.902 4.107 1.00 0.00 H new ATOM 0 HA SER A 10 -3.962 1.512 4.741 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.306 2.678 6.404 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.623 4.176 5.553 1.00 0.00 H new ATOM 0 HG SER A 10 -4.993 3.540 6.021 1.00 0.00 H new ATOM 131 N VAL A 11 -3.957 3.653 2.466 1.00 0.00 N ATOM 132 CA VAL A 11 -4.714 4.543 1.571 1.00 0.00 C ATOM 133 C VAL A 11 -4.606 4.055 0.132 1.00 0.00 C ATOM 134 O VAL A 11 -5.634 3.868 -0.516 1.00 0.00 O ATOM 135 CB VAL A 11 -4.236 6.008 1.692 1.00 0.00 C ATOM 136 CG1 VAL A 11 -5.112 6.946 0.850 1.00 0.00 C ATOM 137 CG2 VAL A 11 -4.265 6.528 3.137 1.00 0.00 C ATOM 0 H VAL A 11 -3.064 3.365 2.066 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.761 4.516 1.873 1.00 0.00 H new ATOM 0 HB VAL A 11 -3.207 6.006 1.333 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.753 7.970 0.954 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.062 6.648 -0.197 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -6.144 6.887 1.195 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.919 7.561 3.159 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.284 6.478 3.521 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.613 5.914 3.758 1.00 0.00 H new ATOM 147 N SER A 12 -3.390 3.787 -0.357 1.00 0.00 N ATOM 148 CA SER A 12 -3.165 3.248 -1.706 1.00 0.00 C ATOM 149 C SER A 12 -3.698 1.815 -1.894 1.00 0.00 C ATOM 150 O SER A 12 -3.854 1.363 -3.025 1.00 0.00 O ATOM 151 CB SER A 12 -1.678 3.294 -2.076 1.00 0.00 C ATOM 152 OG SER A 12 -1.051 4.468 -1.593 1.00 0.00 O ATOM 0 H SER A 12 -2.531 3.938 0.172 1.00 0.00 H new ATOM 0 HA SER A 12 -3.734 3.893 -2.376 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.174 2.418 -1.666 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.572 3.245 -3.160 1.00 0.00 H new ATOM 0 HG SER A 12 -0.573 4.265 -0.762 1.00 0.00 H new ATOM 158 N GLY A 13 -4.024 1.124 -0.796 1.00 0.00 N ATOM 159 CA GLY A 13 -4.827 -0.101 -0.743 1.00 0.00 C ATOM 160 C GLY A 13 -4.039 -1.416 -0.765 1.00 0.00 C ATOM 161 O GLY A 13 -4.639 -2.466 -0.988 1.00 0.00 O ATOM 0 H GLY A 13 -3.717 1.422 0.130 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -5.433 -0.077 0.163 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.516 -0.098 -1.587 1.00 0.00 H new ATOM 165 N GLN A 14 -2.716 -1.378 -0.596 1.00 0.00 N ATOM 166 CA GLN A 14 -1.798 -2.434 -1.043 1.00 0.00 C ATOM 167 C GLN A 14 -0.626 -2.645 -0.048 1.00 0.00 C ATOM 168 O GLN A 14 -0.662 -2.200 1.099 1.00 0.00 O ATOM 169 CB GLN A 14 -1.408 -2.065 -2.500 1.00 0.00 C ATOM 170 CG GLN A 14 -1.414 -3.189 -3.557 1.00 0.00 C ATOM 171 CD GLN A 14 -0.235 -4.165 -3.605 1.00 0.00 C ATOM 172 OE1 GLN A 14 -0.403 -5.333 -3.902 1.00 0.00 O ATOM 173 NE2 GLN A 14 0.993 -3.761 -3.372 1.00 0.00 N ATOM 0 H GLN A 14 -2.242 -0.600 -0.137 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.257 -3.422 -1.052 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.087 -1.283 -2.840 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.408 -1.632 -2.479 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.321 -3.775 -3.410 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.493 -2.719 -4.537 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.171 -2.789 -3.121 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.769 -4.420 -3.443 1.00 0.00 H new ATOM 182 N TYR A 15 0.397 -3.401 -0.432 1.00 0.00 N ATOM 183 CA TYR A 15 1.556 -3.790 0.376 1.00 0.00 C ATOM 184 C TYR A 15 2.647 -2.686 0.506 1.00 0.00 C ATOM 185 O TYR A 15 3.603 -2.630 -0.263 1.00 0.00 O ATOM 186 CB TYR A 15 2.057 -5.126 -0.205 1.00 0.00 C ATOM 187 CG TYR A 15 1.154 -6.312 0.099 1.00 0.00 C ATOM 188 CD1 TYR A 15 1.082 -6.841 1.402 1.00 0.00 C ATOM 189 CD2 TYR A 15 0.376 -6.883 -0.926 1.00 0.00 C ATOM 190 CE1 TYR A 15 0.226 -7.924 1.684 1.00 0.00 C ATOM 191 CE2 TYR A 15 -0.487 -7.960 -0.653 1.00 0.00 C ATOM 192 CZ TYR A 15 -0.559 -8.486 0.655 1.00 0.00 C ATOM 193 OH TYR A 15 -1.375 -9.542 0.915 1.00 0.00 O ATOM 0 H TYR A 15 0.445 -3.785 -1.376 1.00 0.00 H new ATOM 0 HA TYR A 15 1.266 -3.922 1.418 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.156 -5.026 -1.286 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.053 -5.331 0.189 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.686 -6.414 2.189 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.442 -6.491 -1.930 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.171 -8.323 2.686 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.092 -8.383 -1.441 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.844 -9.803 0.095 1.00 0.00 H new ATOM 203 N TRP A 16 2.514 -1.819 1.525 1.00 0.00 N ATOM 204 CA TRP A 16 3.561 -0.957 2.139 1.00 0.00 C ATOM 205 C TRP A 16 4.152 0.207 1.292 1.00 0.00 C ATOM 206 O TRP A 16 5.088 0.050 0.518 1.00 0.00 O ATOM 207 CB TRP A 16 4.621 -1.883 2.762 1.00 0.00 C ATOM 208 CG TRP A 16 5.750 -1.287 3.541 1.00 0.00 C ATOM 209 CD1 TRP A 16 6.886 -0.798 3.001 1.00 0.00 C ATOM 210 CD2 TRP A 16 5.937 -1.227 4.988 1.00 0.00 C ATOM 211 NE1 TRP A 16 7.758 -0.454 4.011 1.00 0.00 N ATOM 212 CE2 TRP A 16 7.186 -0.599 5.257 1.00 0.00 C ATOM 213 CE3 TRP A 16 5.193 -1.656 6.105 1.00 0.00 C ATOM 214 CZ2 TRP A 16 7.622 -0.308 6.557 1.00 0.00 C ATOM 215 CZ3 TRP A 16 5.639 -1.416 7.420 1.00 0.00 C ATOM 216 CH2 TRP A 16 6.837 -0.718 7.648 1.00 0.00 C ATOM 0 H TRP A 16 1.611 -1.686 1.980 1.00 0.00 H new ATOM 0 HA TRP A 16 3.058 -0.361 2.900 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.101 -2.579 3.420 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.056 -2.472 1.955 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.081 -0.693 1.944 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.713 -0.131 3.855 1.00 0.00 H new ATOM 0 HE3 TRP A 16 4.261 -2.180 5.950 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.548 0.224 6.718 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.057 -1.771 8.258 1.00 0.00 H new ATOM 0 HH2 TRP A 16 7.153 -0.498 8.657 1.00 0.00 H new ATOM 227 N ASP A 17 3.660 1.439 1.512 1.00 0.00 N ATOM 228 CA ASP A 17 4.099 2.694 0.844 1.00 0.00 C ATOM 229 C ASP A 17 5.432 3.317 1.345 1.00 0.00 C ATOM 230 O ASP A 17 5.727 4.471 1.016 1.00 0.00 O ATOM 231 CB ASP A 17 2.978 3.763 0.953 1.00 0.00 C ATOM 232 CG ASP A 17 1.969 3.715 -0.190 1.00 0.00 C ATOM 233 OD1 ASP A 17 2.393 3.752 -1.362 1.00 0.00 O ATOM 234 OD2 ASP A 17 0.761 3.579 0.100 1.00 0.00 O ATOM 0 H ASP A 17 2.914 1.603 2.188 1.00 0.00 H new ATOM 0 HA ASP A 17 4.294 2.393 -0.185 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.450 3.628 1.897 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.434 4.753 0.982 1.00 0.00 H new ATOM 239 N GLN A 18 6.254 2.666 2.187 1.00 0.00 N ATOM 240 CA GLN A 18 7.441 3.380 2.697 1.00 0.00 C ATOM 241 C GLN A 18 8.390 3.823 1.564 1.00 0.00 C ATOM 242 O GLN A 18 8.814 3.034 0.732 1.00 0.00 O ATOM 243 CB GLN A 18 8.229 2.637 3.800 1.00 0.00 C ATOM 244 CG GLN A 18 9.273 3.605 4.396 1.00 0.00 C ATOM 245 CD GLN A 18 9.981 3.213 5.685 1.00 0.00 C ATOM 246 OE1 GLN A 18 10.207 4.076 6.519 1.00 0.00 O ATOM 247 NE2 GLN A 18 10.454 2.000 5.859 1.00 0.00 N ATOM 0 H GLN A 18 6.134 1.707 2.514 1.00 0.00 H new ATOM 0 HA GLN A 18 7.022 4.265 3.176 1.00 0.00 H new ATOM 0 HB2 GLN A 18 7.551 2.286 4.578 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.722 1.757 3.386 1.00 0.00 H new ATOM 0 HG2 GLN A 18 10.037 3.775 3.638 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.777 4.560 4.568 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.268 1.276 5.165 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.007 1.782 6.688 1.00 0.00 H new ATOM 256 N HIS A 19 8.831 5.084 1.645 1.00 0.00 N ATOM 257 CA HIS A 19 9.940 5.752 0.930 1.00 0.00 C ATOM 258 C HIS A 19 11.329 5.043 0.912 1.00 0.00 C ATOM 259 O HIS A 19 12.340 5.714 0.702 1.00 0.00 O ATOM 260 CB HIS A 19 10.053 7.180 1.512 1.00 0.00 C ATOM 261 CG HIS A 19 10.702 7.224 2.884 1.00 0.00 C ATOM 262 ND1 HIS A 19 10.120 6.893 4.097 1.00 0.00 N ATOM 263 CD2 HIS A 19 12.030 7.458 3.109 1.00 0.00 C ATOM 264 CE1 HIS A 19 11.092 6.879 5.034 1.00 0.00 C ATOM 265 NE2 HIS A 19 12.259 7.240 4.457 1.00 0.00 N ATOM 0 H HIS A 19 8.374 5.737 2.281 1.00 0.00 H new ATOM 0 HA HIS A 19 9.674 5.730 -0.127 1.00 0.00 H new ATOM 0 HB2 HIS A 19 10.630 7.799 0.825 1.00 0.00 H new ATOM 0 HB3 HIS A 19 9.057 7.618 1.576 1.00 0.00 H new ATOM 0 HD2 HIS A 19 12.763 7.757 2.374 1.00 0.00 H new ATOM 0 HE1 HIS A 19 10.958 6.621 6.074 1.00 0.00 H new ATOM 0 HE2 HIS A 19 13.156 7.336 4.933 1.00 0.00 H new ATOM 274 N ALA A 20 11.419 3.748 1.199 1.00 0.00 N ATOM 275 CA ALA A 20 12.623 2.917 1.261 1.00 0.00 C ATOM 276 C ALA A 20 12.359 1.586 0.521 1.00 0.00 C ATOM 277 O ALA A 20 11.204 1.173 0.449 1.00 0.00 O ATOM 278 CB ALA A 20 12.947 2.691 2.745 1.00 0.00 C ATOM 0 H ALA A 20 10.583 3.205 1.413 1.00 0.00 H new ATOM 0 HA ALA A 20 13.474 3.396 0.777 1.00 0.00 H new ATOM 0 HB1 ALA A 20 13.841 2.074 2.832 1.00 0.00 H new ATOM 0 HB2 ALA A 20 13.120 3.652 3.230 1.00 0.00 H new ATOM 0 HB3 ALA A 20 12.110 2.187 3.228 1.00 0.00 H new ATOM 284 N PRO A 21 13.382 0.895 -0.019 1.00 0.00 N ATOM 285 CA PRO A 21 13.165 -0.279 -0.874 1.00 0.00 C ATOM 286 C PRO A 21 12.639 -1.514 -0.127 1.00 0.00 C ATOM 287 O PRO A 21 12.109 -2.422 -0.759 1.00 0.00 O ATOM 288 CB PRO A 21 14.533 -0.566 -1.505 1.00 0.00 C ATOM 289 CG PRO A 21 15.516 -0.052 -0.454 1.00 0.00 C ATOM 290 CD PRO A 21 14.804 1.186 0.094 1.00 0.00 C ATOM 0 HA PRO A 21 12.387 -0.065 -1.607 1.00 0.00 H new ATOM 0 HB2 PRO A 21 14.671 -1.629 -1.700 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.654 -0.049 -2.457 1.00 0.00 H new ATOM 0 HG2 PRO A 21 15.700 -0.792 0.325 1.00 0.00 H new ATOM 0 HG3 PRO A 21 16.483 0.197 -0.891 1.00 0.00 H new ATOM 0 HD2 PRO A 21 15.085 1.375 1.130 1.00 0.00 H new ATOM 0 HD3 PRO A 21 15.069 2.076 -0.476 1.00 0.00 H new ATOM 298 N LEU A 22 12.810 -1.554 1.197 1.00 0.00 N ATOM 299 CA LEU A 22 12.413 -2.639 2.093 1.00 0.00 C ATOM 300 C LEU A 22 12.230 -2.124 3.538 1.00 0.00 C ATOM 301 O LEU A 22 12.292 -0.906 3.761 1.00 0.00 O ATOM 302 CB LEU A 22 13.398 -3.813 1.923 1.00 0.00 C ATOM 303 CG LEU A 22 14.861 -3.537 2.333 1.00 0.00 C ATOM 304 CD1 LEU A 22 15.225 -4.136 3.689 1.00 0.00 C ATOM 305 CD2 LEU A 22 15.811 -4.124 1.285 1.00 0.00 C ATOM 0 H LEU A 22 13.255 -0.786 1.699 1.00 0.00 H new ATOM 0 HA LEU A 22 11.430 -3.029 1.829 1.00 0.00 H new ATOM 0 HB2 LEU A 22 13.031 -4.656 2.508 1.00 0.00 H new ATOM 0 HB3 LEU A 22 13.387 -4.121 0.878 1.00 0.00 H new ATOM 0 HG LEU A 22 14.962 -2.454 2.403 1.00 0.00 H new ATOM 0 HD11 LEU A 22 16.265 -3.908 3.920 1.00 0.00 H new ATOM 0 HD12 LEU A 22 14.581 -3.712 4.459 1.00 0.00 H new ATOM 0 HD13 LEU A 22 15.089 -5.217 3.657 1.00 0.00 H new ATOM 0 HD21 LEU A 22 16.842 -3.927 1.578 1.00 0.00 H new ATOM 0 HD22 LEU A 22 15.653 -5.200 1.213 1.00 0.00 H new ATOM 0 HD23 LEU A 22 15.614 -3.663 0.317 1.00 0.00 H new