USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 160 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 H3 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Set 1.1: A 10 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLY N :NH3+ -110:sc= 0.379 (180deg=-0.0841) USER MOD Single : A 3 THR OG1 : rot -67:sc= 0.146 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.0314 K(o=-0.031,f=-1.2!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 25.668 19.392 24.077 1.00 0.00 N ATOM 2 CA GLY A 1 24.873 19.184 22.884 1.00 0.00 C ATOM 3 C GLY A 1 25.465 19.911 21.685 1.00 0.00 C ATOM 4 O GLY A 1 26.239 20.844 21.882 1.00 0.00 O ATOM 0 H2 GLY A 1 26.147 18.505 24.334 1.00 0.00 H new ATOM 0 HA2 GLY A 1 24.810 18.117 22.669 1.00 0.00 H new ATOM 0 HA3 GLY A 1 23.856 19.535 23.058 1.00 0.00 H new ATOM 8 N PRO A 2 25.061 19.662 20.437 1.00 0.00 N ATOM 9 CA PRO A 2 25.706 20.243 19.277 1.00 0.00 C ATOM 10 C PRO A 2 25.351 21.632 18.766 1.00 0.00 C ATOM 11 O PRO A 2 26.072 22.121 17.899 1.00 0.00 O ATOM 12 CB PRO A 2 25.479 19.255 18.136 1.00 0.00 C ATOM 13 CG PRO A 2 24.838 18.000 18.723 1.00 0.00 C ATOM 14 CD PRO A 2 24.242 18.542 20.017 1.00 0.00 C ATOM 0 HA PRO A 2 26.725 20.410 19.625 1.00 0.00 H new ATOM 0 HB2 PRO A 2 24.833 19.693 17.375 1.00 0.00 H new ATOM 0 HB3 PRO A 2 26.423 19.010 17.650 1.00 0.00 H new ATOM 0 HG2 PRO A 2 24.077 17.581 18.064 1.00 0.00 H new ATOM 0 HG3 PRO A 2 25.569 17.213 18.906 1.00 0.00 H new ATOM 0 HD2 PRO A 2 23.211 18.858 19.861 1.00 0.00 H new ATOM 0 HD3 PRO A 2 24.226 17.769 20.785 1.00 0.00 H new ATOM 22 N THR A 3 24.323 22.302 19.294 1.00 0.00 N ATOM 23 CA THR A 3 23.919 23.621 18.853 1.00 0.00 C ATOM 24 C THR A 3 24.914 24.755 19.060 1.00 0.00 C ATOM 25 O THR A 3 25.881 24.544 19.788 1.00 0.00 O ATOM 26 CB THR A 3 22.630 24.051 19.547 1.00 0.00 C ATOM 27 OG1 THR A 3 22.863 24.328 20.910 1.00 0.00 O ATOM 28 CG2 THR A 3 21.430 23.112 19.470 1.00 0.00 C ATOM 0 H THR A 3 23.747 21.930 20.049 1.00 0.00 H new ATOM 0 HA THR A 3 23.814 23.482 17.777 1.00 0.00 H new ATOM 0 HB THR A 3 22.349 24.931 18.968 1.00 0.00 H new ATOM 0 HG1 THR A 3 23.105 23.500 21.375 1.00 0.00 H new ATOM 0 HG21 THR A 3 20.590 23.551 20.008 1.00 0.00 H new ATOM 0 HG22 THR A 3 21.153 22.960 18.427 1.00 0.00 H new ATOM 0 HG23 THR A 3 21.688 22.154 19.920 1.00 0.00 H new ATOM 36 N PRO A 4 24.685 25.959 18.532 1.00 0.00 N ATOM 37 CA PRO A 4 25.305 27.206 18.935 1.00 0.00 C ATOM 38 C PRO A 4 24.578 27.921 20.065 1.00 0.00 C ATOM 39 O PRO A 4 24.953 29.045 20.389 1.00 0.00 O ATOM 40 CB PRO A 4 25.399 28.018 17.646 1.00 0.00 C ATOM 41 CG PRO A 4 24.191 27.582 16.823 1.00 0.00 C ATOM 42 CD PRO A 4 23.781 26.246 17.436 1.00 0.00 C ATOM 0 HA PRO A 4 26.287 27.041 19.378 1.00 0.00 H new ATOM 0 HB2 PRO A 4 25.373 29.088 17.850 1.00 0.00 H new ATOM 0 HB3 PRO A 4 26.331 27.816 17.118 1.00 0.00 H new ATOM 0 HG2 PRO A 4 23.384 28.312 16.883 1.00 0.00 H new ATOM 0 HG3 PRO A 4 24.446 27.475 15.769 1.00 0.00 H new ATOM 0 HD2 PRO A 4 22.752 26.290 17.793 1.00 0.00 H new ATOM 0 HD3 PRO A 4 23.825 25.454 16.688 1.00 0.00 H new ATOM 50 N MET A 5 23.579 27.326 20.721 1.00 0.00 N ATOM 51 CA MET A 5 22.930 27.844 21.909 1.00 0.00 C ATOM 52 C MET A 5 23.689 27.311 23.116 1.00 0.00 C ATOM 53 O MET A 5 23.752 26.096 23.294 1.00 0.00 O ATOM 54 CB MET A 5 21.484 27.362 21.971 1.00 0.00 C ATOM 55 CG MET A 5 20.704 27.816 20.741 1.00 0.00 C ATOM 56 SD MET A 5 20.838 29.562 20.279 1.00 0.00 S ATOM 57 CE MET A 5 20.106 30.381 21.717 1.00 0.00 C ATOM 0 H MET A 5 23.190 26.433 20.419 1.00 0.00 H new ATOM 0 HA MET A 5 22.932 28.934 21.894 1.00 0.00 H new ATOM 0 HB2 MET A 5 21.462 26.274 22.039 1.00 0.00 H new ATOM 0 HB3 MET A 5 21.007 27.748 22.872 1.00 0.00 H new ATOM 0 HG2 MET A 5 21.031 27.215 19.892 1.00 0.00 H new ATOM 0 HG3 MET A 5 19.651 27.589 20.905 1.00 0.00 H new ATOM 0 HE1 MET A 5 20.123 31.461 21.569 1.00 0.00 H new ATOM 0 HE2 MET A 5 19.076 30.048 21.840 1.00 0.00 H new ATOM 0 HE3 MET A 5 20.678 30.129 22.610 1.00 0.00 H new ATOM 67 N VAL A 6 24.219 28.138 24.022 1.00 0.00 N ATOM 68 CA VAL A 6 24.976 27.689 25.173 1.00 0.00 C ATOM 69 C VAL A 6 24.096 27.142 26.288 1.00 0.00 C ATOM 70 O VAL A 6 23.157 27.778 26.761 1.00 0.00 O ATOM 71 CB VAL A 6 25.866 28.817 25.688 1.00 0.00 C ATOM 72 CG1 VAL A 6 25.239 30.191 25.905 1.00 0.00 C ATOM 73 CG2 VAL A 6 26.607 28.399 26.955 1.00 0.00 C ATOM 0 H VAL A 6 24.127 29.152 23.967 1.00 0.00 H new ATOM 0 HA VAL A 6 25.599 26.859 24.841 1.00 0.00 H new ATOM 0 HB VAL A 6 26.541 28.966 24.845 1.00 0.00 H new ATOM 0 HG11 VAL A 6 25.997 30.883 26.272 1.00 0.00 H new ATOM 0 HG12 VAL A 6 24.836 30.560 24.962 1.00 0.00 H new ATOM 0 HG13 VAL A 6 24.435 30.113 26.637 1.00 0.00 H new ATOM 0 HG21 VAL A 6 27.233 29.222 27.299 1.00 0.00 H new ATOM 0 HG22 VAL A 6 25.885 28.143 27.731 1.00 0.00 H new ATOM 0 HG23 VAL A 6 27.233 27.532 26.741 1.00 0.00 H new ATOM 83 N GLY A 7 24.417 25.937 26.765 1.00 0.00 N ATOM 84 CA GLY A 7 23.578 25.248 27.725 1.00 0.00 C ATOM 85 C GLY A 7 24.045 23.824 27.988 1.00 0.00 C ATOM 86 O GLY A 7 25.235 23.535 27.878 1.00 0.00 O ATOM 0 H GLY A 7 25.256 25.424 26.496 1.00 0.00 H new ATOM 0 HA2 GLY A 7 23.571 25.804 28.662 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.552 25.229 27.358 1.00 0.00 H new ATOM 90 N LEU A 8 23.130 22.932 28.376 1.00 0.00 N ATOM 91 CA LEU A 8 23.232 21.509 28.627 1.00 0.00 C ATOM 92 C LEU A 8 22.714 20.664 27.472 1.00 0.00 C ATOM 93 O LEU A 8 21.692 20.977 26.865 1.00 0.00 O ATOM 94 CB LEU A 8 22.580 21.109 29.949 1.00 0.00 C ATOM 95 CG LEU A 8 23.197 21.655 31.234 1.00 0.00 C ATOM 96 CD1 LEU A 8 22.600 20.784 32.336 1.00 0.00 C ATOM 97 CD2 LEU A 8 24.717 21.528 31.276 1.00 0.00 C ATOM 0 H LEU A 8 22.173 23.245 28.541 1.00 0.00 H new ATOM 0 HA LEU A 8 24.298 21.299 28.712 1.00 0.00 H new ATOM 0 HB2 LEU A 8 21.537 21.423 29.918 1.00 0.00 H new ATOM 0 HB3 LEU A 8 22.584 20.021 30.010 1.00 0.00 H new ATOM 0 HG LEU A 8 22.986 22.720 31.331 1.00 0.00 H new ATOM 0 HD11 LEU A 8 22.988 21.104 33.303 1.00 0.00 H new ATOM 0 HD12 LEU A 8 21.514 20.883 32.330 1.00 0.00 H new ATOM 0 HD13 LEU A 8 22.871 19.742 32.163 1.00 0.00 H new ATOM 0 HD21 LEU A 8 25.090 21.935 32.216 1.00 0.00 H new ATOM 0 HD22 LEU A 8 24.997 20.477 31.199 1.00 0.00 H new ATOM 0 HD23 LEU A 8 25.151 22.081 30.443 1.00 0.00 H new ATOM 109 N ASP A 9 23.373 19.524 27.255 1.00 0.00 N ATOM 110 CA ASP A 9 22.997 18.555 26.245 1.00 0.00 C ATOM 111 C ASP A 9 22.183 17.408 26.825 1.00 0.00 C ATOM 112 O ASP A 9 21.627 17.558 27.911 1.00 0.00 O ATOM 113 CB ASP A 9 24.274 18.028 25.598 1.00 0.00 C ATOM 114 CG ASP A 9 25.353 19.069 25.334 1.00 0.00 C ATOM 115 OD1 ASP A 9 26.106 19.312 26.301 1.00 0.00 O ATOM 0 H ASP A 9 24.197 19.251 27.791 1.00 0.00 H new ATOM 0 HA ASP A 9 22.362 19.042 25.505 1.00 0.00 H new ATOM 0 HB2 ASP A 9 24.692 17.252 26.239 1.00 0.00 H new ATOM 0 HB3 ASP A 9 24.012 17.554 24.652 1.00 0.00 H new ATOM 120 N SER A 10 22.055 16.302 26.088 1.00 0.00 N ATOM 121 CA SER A 10 21.452 15.095 26.615 1.00 0.00 C ATOM 122 C SER A 10 22.343 13.862 26.686 1.00 0.00 C ATOM 123 O SER A 10 22.010 12.981 27.475 1.00 0.00 O ATOM 124 CB SER A 10 20.196 14.714 25.836 1.00 0.00 C ATOM 125 OG SER A 10 19.130 15.604 26.079 1.00 0.00 O ATOM 0 H SER A 10 22.366 16.227 25.119 1.00 0.00 H new ATOM 0 HA SER A 10 21.230 15.376 27.644 1.00 0.00 H new ATOM 0 HB2 SER A 10 20.421 14.702 24.770 1.00 0.00 H new ATOM 0 HB3 SER A 10 19.893 13.703 26.109 1.00 0.00 H new ATOM 0 HG SER A 10 18.347 15.325 25.560 1.00 0.00 H new ATOM 131 N VAL A 11 23.491 13.745 26.013 1.00 0.00 N ATOM 132 CA VAL A 11 24.474 12.691 26.157 1.00 0.00 C ATOM 133 C VAL A 11 25.857 13.295 26.351 1.00 0.00 C ATOM 134 O VAL A 11 26.524 12.949 27.325 1.00 0.00 O ATOM 135 CB VAL A 11 24.396 11.725 24.978 1.00 0.00 C ATOM 136 CG1 VAL A 11 25.473 10.648 25.071 1.00 0.00 C ATOM 137 CG2 VAL A 11 23.071 11.015 24.712 1.00 0.00 C ATOM 0 H VAL A 11 23.767 14.432 25.311 1.00 0.00 H new ATOM 0 HA VAL A 11 24.259 12.102 27.049 1.00 0.00 H new ATOM 0 HB VAL A 11 24.537 12.408 24.141 1.00 0.00 H new ATOM 0 HG11 VAL A 11 25.390 9.976 24.217 1.00 0.00 H new ATOM 0 HG12 VAL A 11 26.457 11.117 25.070 1.00 0.00 H new ATOM 0 HG13 VAL A 11 25.342 10.081 25.993 1.00 0.00 H new ATOM 0 HG21 VAL A 11 23.175 10.364 23.844 1.00 0.00 H new ATOM 0 HG22 VAL A 11 22.797 10.418 25.582 1.00 0.00 H new ATOM 0 HG23 VAL A 11 22.294 11.755 24.520 1.00 0.00 H new ATOM 147 N SER A 12 26.286 14.172 25.441 1.00 0.00 N ATOM 148 CA SER A 12 27.622 14.728 25.361 1.00 0.00 C ATOM 149 C SER A 12 27.694 16.036 24.587 1.00 0.00 C ATOM 150 O SER A 12 26.680 16.556 24.128 1.00 0.00 O ATOM 151 CB SER A 12 28.578 13.681 24.797 1.00 0.00 C ATOM 152 OG SER A 12 28.210 13.182 23.530 1.00 0.00 O ATOM 0 H SER A 12 25.673 14.526 24.706 1.00 0.00 H new ATOM 0 HA SER A 12 27.927 14.987 26.375 1.00 0.00 H new ATOM 0 HB2 SER A 12 29.575 14.116 24.728 1.00 0.00 H new ATOM 0 HB3 SER A 12 28.641 12.849 25.498 1.00 0.00 H new ATOM 0 HG SER A 12 28.869 12.520 23.235 1.00 0.00 H new ATOM 158 N GLY A 13 28.881 16.641 24.503 1.00 0.00 N ATOM 159 CA GLY A 13 29.024 17.992 23.996 1.00 0.00 C ATOM 160 C GLY A 13 28.879 19.037 25.092 1.00 0.00 C ATOM 161 O GLY A 13 28.961 18.633 26.250 1.00 0.00 O ATOM 0 H GLY A 13 29.759 16.205 24.784 1.00 0.00 H new ATOM 0 HA2 GLY A 13 30.000 18.099 23.522 1.00 0.00 H new ATOM 0 HA3 GLY A 13 28.274 18.170 23.225 1.00 0.00 H new ATOM 165 N GLN A 14 28.832 20.325 24.747 1.00 0.00 N ATOM 166 CA GLN A 14 28.958 21.453 25.647 1.00 0.00 C ATOM 167 C GLN A 14 27.825 22.468 25.664 1.00 0.00 C ATOM 168 O GLN A 14 27.722 23.282 26.580 1.00 0.00 O ATOM 169 CB GLN A 14 30.301 22.104 25.326 1.00 0.00 C ATOM 170 CG GLN A 14 30.316 22.712 23.926 1.00 0.00 C ATOM 171 CD GLN A 14 31.573 23.551 23.750 1.00 0.00 C ATOM 172 OE1 GLN A 14 32.132 24.108 24.692 1.00 0.00 O ATOM 173 NE2 GLN A 14 32.025 23.561 22.494 1.00 0.00 N ATOM 0 H GLN A 14 28.698 20.615 23.779 1.00 0.00 H new ATOM 0 HA GLN A 14 28.899 21.063 26.663 1.00 0.00 H new ATOM 0 HB2 GLN A 14 30.514 22.880 26.061 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.094 21.361 25.408 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.285 21.923 23.175 1.00 0.00 H new ATOM 0 HG3 GLN A 14 29.430 23.329 23.777 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.507 23.075 21.762 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.888 24.054 22.267 1.00 0.00 H new ATOM 182 N TYR A 15 26.945 22.510 24.661 1.00 0.00 N ATOM 183 CA TYR A 15 25.872 23.448 24.402 1.00 0.00 C ATOM 184 C TYR A 15 24.486 22.850 24.601 1.00 0.00 C ATOM 185 O TYR A 15 24.390 21.720 25.072 1.00 0.00 O ATOM 186 CB TYR A 15 26.194 24.153 23.087 1.00 0.00 C ATOM 187 CG TYR A 15 26.974 25.445 23.144 1.00 0.00 C ATOM 188 CD1 TYR A 15 28.023 25.637 24.051 1.00 0.00 C ATOM 189 CD2 TYR A 15 26.619 26.520 22.319 1.00 0.00 C ATOM 190 CE1 TYR A 15 28.713 26.851 24.138 1.00 0.00 C ATOM 191 CE2 TYR A 15 27.329 27.725 22.373 1.00 0.00 C ATOM 192 CZ TYR A 15 28.345 27.942 23.325 1.00 0.00 C ATOM 193 OH TYR A 15 28.939 29.167 23.401 1.00 0.00 O ATOM 0 H TYR A 15 26.980 21.799 23.930 1.00 0.00 H new ATOM 0 HA TYR A 15 25.816 24.236 25.154 1.00 0.00 H new ATOM 0 HB2 TYR A 15 26.751 23.455 22.462 1.00 0.00 H new ATOM 0 HB3 TYR A 15 25.252 24.355 22.578 1.00 0.00 H new ATOM 0 HD1 TYR A 15 28.308 24.824 24.703 1.00 0.00 H new ATOM 0 HD2 TYR A 15 25.790 26.418 21.635 1.00 0.00 H new ATOM 0 HE1 TYR A 15 29.533 26.953 24.833 1.00 0.00 H new ATOM 0 HE2 TYR A 15 27.092 28.508 21.668 1.00 0.00 H new ATOM 0 HH TYR A 15 28.529 29.771 22.747 1.00 0.00 H new ATOM 203 N TRP A 16 23.389 23.463 24.150 1.00 0.00 N ATOM 204 CA TRP A 16 22.132 22.773 23.937 1.00 0.00 C ATOM 205 C TRP A 16 22.273 21.649 22.921 1.00 0.00 C ATOM 206 O TRP A 16 23.048 21.687 21.968 1.00 0.00 O ATOM 207 CB TRP A 16 20.985 23.665 23.473 1.00 0.00 C ATOM 208 CG TRP A 16 20.530 24.767 24.376 1.00 0.00 C ATOM 209 CD1 TRP A 16 21.268 25.642 25.094 1.00 0.00 C ATOM 210 CD2 TRP A 16 19.151 25.180 24.617 1.00 0.00 C ATOM 211 NE1 TRP A 16 20.470 26.570 25.732 1.00 0.00 N ATOM 212 CE2 TRP A 16 19.139 26.306 25.480 1.00 0.00 C ATOM 213 CE3 TRP A 16 17.910 24.684 24.188 1.00 0.00 C ATOM 214 CZ2 TRP A 16 17.965 26.909 25.951 1.00 0.00 C ATOM 215 CZ3 TRP A 16 16.743 25.295 24.664 1.00 0.00 C ATOM 216 CH2 TRP A 16 16.734 26.413 25.506 1.00 0.00 C ATOM 0 H TRP A 16 23.356 24.457 23.924 1.00 0.00 H new ATOM 0 HA TRP A 16 21.883 22.387 24.926 1.00 0.00 H new ATOM 0 HB2 TRP A 16 21.277 24.113 22.523 1.00 0.00 H new ATOM 0 HB3 TRP A 16 20.126 23.024 23.273 1.00 0.00 H new ATOM 0 HD1 TRP A 16 22.346 25.618 25.160 1.00 0.00 H new ATOM 0 HE1 TRP A 16 20.814 27.339 26.306 1.00 0.00 H new ATOM 0 HE3 TRP A 16 17.856 23.849 23.505 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 18.009 27.738 26.642 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 15.793 24.878 24.363 1.00 0.00 H new ATOM 0 HH2 TRP A 16 15.806 26.879 25.803 1.00 0.00 H new ATOM 227 N ASP A 17 21.434 20.619 23.052 1.00 0.00 N ATOM 228 CA ASP A 17 21.270 19.536 22.104 1.00 0.00 C ATOM 229 C ASP A 17 20.254 19.843 21.011 1.00 0.00 C ATOM 230 O ASP A 17 19.481 20.796 21.076 1.00 0.00 O ATOM 231 CB ASP A 17 20.854 18.252 22.815 1.00 0.00 C ATOM 232 CG ASP A 17 21.584 17.023 22.292 1.00 0.00 C ATOM 233 OD1 ASP A 17 21.535 16.819 21.061 1.00 0.00 O ATOM 234 OD2 ASP A 17 22.138 16.242 23.095 1.00 0.00 O1- ATOM 0 H ASP A 17 20.825 20.521 23.864 1.00 0.00 H new ATOM 0 HA ASP A 17 22.243 19.409 21.629 1.00 0.00 H new ATOM 0 HB2 ASP A 17 21.046 18.355 23.883 1.00 0.00 H new ATOM 0 HB3 ASP A 17 19.780 18.108 22.696 1.00 0.00 H new ATOM 239 N GLN A 18 20.139 19.024 19.963 1.00 0.00 N ATOM 240 CA GLN A 18 19.234 19.199 18.846 1.00 0.00 C ATOM 241 C GLN A 18 18.630 17.871 18.413 1.00 0.00 C ATOM 242 O GLN A 18 19.305 16.960 17.939 1.00 0.00 O ATOM 243 CB GLN A 18 19.957 19.937 17.723 1.00 0.00 C ATOM 244 CG GLN A 18 21.326 19.475 17.232 1.00 0.00 C ATOM 245 CD GLN A 18 21.949 20.435 16.227 1.00 0.00 C ATOM 246 OE1 GLN A 18 22.739 21.298 16.600 1.00 0.00 O ATOM 247 NE2 GLN A 18 21.643 20.286 14.936 1.00 0.00 N ATOM 0 H GLN A 18 20.707 18.181 19.875 1.00 0.00 H new ATOM 0 HA GLN A 18 18.386 19.815 19.147 1.00 0.00 H new ATOM 0 HB2 GLN A 18 19.291 19.936 16.860 1.00 0.00 H new ATOM 0 HB3 GLN A 18 20.065 20.974 18.041 1.00 0.00 H new ATOM 0 HG2 GLN A 18 21.995 19.366 18.086 1.00 0.00 H new ATOM 0 HG3 GLN A 18 21.229 18.490 16.775 1.00 0.00 H new ATOM 0 HE21 GLN A 18 20.984 19.562 14.648 1.00 0.00 H new ATOM 0 HE22 GLN A 18 22.068 20.896 14.237 1.00 0.00 H new ATOM 256 N HIS A 19 17.325 17.724 18.649 1.00 0.00 N ATOM 257 CA HIS A 19 16.603 16.482 18.466 1.00 0.00 C ATOM 258 C HIS A 19 15.479 16.619 17.449 1.00 0.00 C ATOM 259 O HIS A 19 15.130 17.722 17.035 1.00 0.00 O ATOM 260 CB HIS A 19 16.038 16.032 19.811 1.00 0.00 C ATOM 261 CG HIS A 19 17.079 15.686 20.839 1.00 0.00 C ATOM 262 ND1 HIS A 19 17.144 16.156 22.149 1.00 0.00 N ATOM 263 CD2 HIS A 19 18.136 14.836 20.632 1.00 0.00 C ATOM 264 CE1 HIS A 19 18.266 15.666 22.681 1.00 0.00 C ATOM 265 NE2 HIS A 19 18.859 14.835 21.809 1.00 0.00 N ATOM 0 H HIS A 19 16.735 18.488 18.980 1.00 0.00 H new ATOM 0 HA HIS A 19 17.299 15.737 18.079 1.00 0.00 H new ATOM 0 HB2 HIS A 19 15.403 16.824 20.208 1.00 0.00 H new ATOM 0 HB3 HIS A 19 15.401 15.163 19.651 1.00 0.00 H new ATOM 0 HD2 HIS A 19 18.358 14.281 19.732 1.00 0.00 H new ATOM 0 HE1 HIS A 19 18.641 15.903 23.666 1.00 0.00 H new ATOM 0 HE2 HIS A 19 19.704 14.292 21.986 1.00 0.00 H new ATOM 273 N ALA A 20 14.947 15.497 16.959 1.00 0.00 N ATOM 274 CA ALA A 20 13.882 15.438 15.978 1.00 0.00 C ATOM 275 C ALA A 20 12.974 14.247 16.257 1.00 0.00 C ATOM 276 O ALA A 20 13.108 13.171 15.681 1.00 0.00 O ATOM 277 CB ALA A 20 14.481 15.375 14.577 1.00 0.00 C ATOM 0 H ALA A 20 15.265 14.573 17.252 1.00 0.00 H new ATOM 0 HA ALA A 20 13.271 16.338 16.045 1.00 0.00 H new ATOM 0 HB1 ALA A 20 13.679 15.331 13.840 1.00 0.00 H new ATOM 0 HB2 ALA A 20 15.087 16.263 14.400 1.00 0.00 H new ATOM 0 HB3 ALA A 20 15.105 14.486 14.488 1.00 0.00 H new ATOM 283 N PRO A 21 12.043 14.379 17.204 1.00 0.00 N ATOM 284 CA PRO A 21 11.210 13.317 17.732 1.00 0.00 C ATOM 285 C PRO A 21 10.025 13.052 16.814 1.00 0.00 C ATOM 286 O PRO A 21 8.883 13.108 17.265 1.00 0.00 O ATOM 287 CB PRO A 21 10.720 13.858 19.072 1.00 0.00 C ATOM 288 CG PRO A 21 10.602 15.360 18.828 1.00 0.00 C ATOM 289 CD PRO A 21 11.734 15.643 17.843 1.00 0.00 C ATOM 0 HA PRO A 21 11.751 12.375 17.824 1.00 0.00 H new ATOM 0 HB2 PRO A 21 9.763 13.421 19.355 1.00 0.00 H new ATOM 0 HB3 PRO A 21 11.422 13.636 19.876 1.00 0.00 H new ATOM 0 HG2 PRO A 21 9.630 15.625 18.412 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.719 15.928 19.751 1.00 0.00 H new ATOM 0 HD2 PRO A 21 11.431 16.387 17.106 1.00 0.00 H new ATOM 0 HD3 PRO A 21 12.608 16.042 18.359 1.00 0.00 H new ATOM 297 N LEU A 22 10.281 12.695 15.553 1.00 0.00 N ATOM 298 CA LEU A 22 9.338 12.359 14.505 1.00 0.00 C ATOM 299 C LEU A 22 8.689 10.994 14.686 1.00 0.00 C ATOM 300 O LEU A 22 9.397 9.993 14.772 1.00 0.00 O ATOM 301 CB LEU A 22 10.058 12.449 13.163 1.00 0.00 C ATOM 302 CG LEU A 22 10.545 13.856 12.828 1.00 0.00 C ATOM 303 CD1 LEU A 22 11.343 13.784 11.529 1.00 0.00 C ATOM 304 CD2 LEU A 22 9.400 14.819 12.529 1.00 0.00 C ATOM 0 H LEU A 22 11.242 12.631 15.219 1.00 0.00 H new ATOM 0 HA LEU A 22 8.516 13.074 14.549 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.911 11.770 13.171 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.386 12.108 12.375 1.00 0.00 H new ATOM 0 HG LEU A 22 11.114 14.208 13.689 1.00 0.00 H new ATOM 0 HD11 LEU A 22 11.703 14.779 11.267 1.00 0.00 H new ATOM 0 HD12 LEU A 22 12.193 13.114 11.661 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.704 13.408 10.730 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.804 15.804 12.297 1.00 0.00 H new ATOM 0 HD22 LEU A 22 8.829 14.452 11.676 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.748 14.890 13.399 1.00 0.00 H new ATOM 316 N ALA A 23 7.356 11.014 14.747 1.00 0.00 N ATOM 317 CA ALA A 23 6.426 9.976 15.146 1.00 0.00 C ATOM 318 C ALA A 23 6.661 9.245 16.460 1.00 0.00 C ATOM 319 O ALA A 23 7.697 9.334 17.116 1.00 0.00 O ATOM 320 CB ALA A 23 6.244 9.043 13.952 1.00 0.00 C ATOM 0 H ALA A 23 6.852 11.861 14.485 1.00 0.00 H new ATOM 0 HA ALA A 23 5.502 10.489 15.411 1.00 0.00 H new ATOM 0 HB1 ALA A 23 5.548 8.246 14.215 1.00 0.00 H new ATOM 0 HB2 ALA A 23 5.848 9.606 13.107 1.00 0.00 H new ATOM 0 HB3 ALA A 23 7.206 8.609 13.679 1.00 0.00 H new ATOM 326 N ASP A 24 5.661 8.480 16.903 1.00 0.00 N ATOM 327 CA ASP A 24 5.507 7.839 18.194 1.00 0.00 C ATOM 328 C ASP A 24 4.809 6.495 18.038 1.00 0.00 C ATOM 329 O ASP A 24 5.458 5.466 18.323 1.00 0.00 O ATOM 330 CB ASP A 24 4.735 8.797 19.096 1.00 0.00 C ATOM 331 CG ASP A 24 5.608 9.949 19.576 1.00 0.00 C ATOM 332 OD1 ASP A 24 6.586 9.685 20.309 1.00 0.00 O ATOM 333 OD2 ASP A 24 5.354 11.127 19.248 1.00 0.00 O1- ATOM 334 OXT ASP A 24 3.670 6.429 17.527 1.00 0.00 O ATOM 0 H ASP A 24 4.864 8.279 16.300 1.00 0.00 H new ATOM 0 HA ASP A 24 6.475 7.628 18.647 1.00 0.00 H new ATOM 0 HB2 ASP A 24 3.876 9.193 18.555 1.00 0.00 H new ATOM 0 HB3 ASP A 24 4.346 8.252 19.956 1.00 0.00 H new TER 339 ASP A 24