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 H2 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Set 1.1: A 18 GLN : amide:sc= -1.52 X(o=-1.6,f=-1.5) USER MOD Set 1.2: A 19 HIS : no HD1:sc= -0.0429 X(o=-1.6,f=-1.6) USER MOD Single : A 1 GLY N :NH3+ -91:sc= 0.532 (180deg=-0.124) USER MOD Single : A 3 THR OG1 : rot -63:sc= 1.08 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 24.564 18.636 23.331 1.00 0.00 N ATOM 2 CA GLY A 1 24.487 18.268 21.932 1.00 0.00 C ATOM 3 C GLY A 1 25.238 19.210 21.001 1.00 0.00 C ATOM 4 O GLY A 1 26.117 19.944 21.448 1.00 0.00 O ATOM 0 H3 GLY A 1 25.381 18.165 23.770 1.00 0.00 H new ATOM 0 HA2 GLY A 1 24.884 17.260 21.810 1.00 0.00 H new ATOM 0 HA3 GLY A 1 23.439 18.237 21.632 1.00 0.00 H new ATOM 8 N PRO A 2 24.982 19.148 19.692 1.00 0.00 N ATOM 9 CA PRO A 2 25.795 19.840 18.712 1.00 0.00 C ATOM 10 C PRO A 2 25.424 21.284 18.408 1.00 0.00 C ATOM 11 O PRO A 2 26.096 21.880 17.570 1.00 0.00 O ATOM 12 CB PRO A 2 25.733 18.984 17.452 1.00 0.00 C ATOM 13 CG PRO A 2 24.323 18.406 17.538 1.00 0.00 C ATOM 14 CD PRO A 2 24.110 18.197 19.034 1.00 0.00 C ATOM 0 HA PRO A 2 26.797 19.947 19.127 1.00 0.00 H new ATOM 0 HB2 PRO A 2 25.878 19.575 16.548 1.00 0.00 H new ATOM 0 HB3 PRO A 2 26.495 18.205 17.449 1.00 0.00 H new ATOM 0 HG2 PRO A 2 23.584 19.089 17.120 1.00 0.00 H new ATOM 0 HG3 PRO A 2 24.240 17.469 16.987 1.00 0.00 H new ATOM 0 HD2 PRO A 2 23.069 18.366 19.308 1.00 0.00 H new ATOM 0 HD3 PRO A 2 24.355 17.175 19.325 1.00 0.00 H new ATOM 22 N THR A 3 24.365 21.891 18.952 1.00 0.00 N ATOM 23 CA THR A 3 23.883 23.196 18.547 1.00 0.00 C ATOM 24 C THR A 3 24.691 24.310 19.196 1.00 0.00 C ATOM 25 O THR A 3 25.475 24.017 20.096 1.00 0.00 O ATOM 26 CB THR A 3 22.392 23.313 18.851 1.00 0.00 C ATOM 27 OG1 THR A 3 22.136 23.691 20.185 1.00 0.00 O ATOM 28 CG2 THR A 3 21.545 22.083 18.539 1.00 0.00 C ATOM 0 H THR A 3 23.814 21.472 19.701 1.00 0.00 H new ATOM 0 HA THR A 3 24.018 23.305 17.471 1.00 0.00 H new ATOM 0 HB THR A 3 22.086 24.097 18.159 1.00 0.00 H new ATOM 0 HG1 THR A 3 22.476 23.001 20.792 1.00 0.00 H new ATOM 0 HG21 THR A 3 20.505 22.283 18.795 1.00 0.00 H new ATOM 0 HG22 THR A 3 21.619 21.850 17.477 1.00 0.00 H new ATOM 0 HG23 THR A 3 21.906 21.235 19.122 1.00 0.00 H new ATOM 36 N PRO A 4 24.524 25.579 18.815 1.00 0.00 N ATOM 37 CA PRO A 4 25.348 26.648 19.342 1.00 0.00 C ATOM 38 C PRO A 4 24.860 27.332 20.611 1.00 0.00 C ATOM 39 O PRO A 4 25.651 28.060 21.207 1.00 0.00 O ATOM 40 CB PRO A 4 25.419 27.667 18.209 1.00 0.00 C ATOM 41 CG PRO A 4 24.037 27.547 17.569 1.00 0.00 C ATOM 42 CD PRO A 4 23.783 26.045 17.661 1.00 0.00 C ATOM 0 HA PRO A 4 26.301 26.219 19.650 1.00 0.00 H new ATOM 0 HB2 PRO A 4 25.608 28.674 18.580 1.00 0.00 H new ATOM 0 HB3 PRO A 4 26.215 27.433 17.502 1.00 0.00 H new ATOM 0 HG2 PRO A 4 23.285 28.123 18.108 1.00 0.00 H new ATOM 0 HG3 PRO A 4 24.031 27.901 16.538 1.00 0.00 H new ATOM 0 HD2 PRO A 4 22.719 25.836 17.772 1.00 0.00 H new ATOM 0 HD3 PRO A 4 24.115 25.538 16.755 1.00 0.00 H new ATOM 50 N MET A 5 23.636 27.071 21.076 1.00 0.00 N ATOM 51 CA MET A 5 23.084 27.670 22.274 1.00 0.00 C ATOM 52 C MET A 5 23.728 27.155 23.553 1.00 0.00 C ATOM 53 O MET A 5 23.701 25.967 23.867 1.00 0.00 O ATOM 54 CB MET A 5 21.575 27.445 22.322 1.00 0.00 C ATOM 55 CG MET A 5 20.788 28.374 21.401 1.00 0.00 C ATOM 56 SD MET A 5 20.999 30.132 21.778 1.00 0.00 S ATOM 57 CE MET A 5 19.584 30.902 20.954 1.00 0.00 C ATOM 0 H MET A 5 22.996 26.424 20.615 1.00 0.00 H new ATOM 0 HA MET A 5 23.303 28.737 22.221 1.00 0.00 H new ATOM 0 HB2 MET A 5 21.362 26.411 22.050 1.00 0.00 H new ATOM 0 HB3 MET A 5 21.228 27.583 23.346 1.00 0.00 H new ATOM 0 HG2 MET A 5 21.095 28.194 20.371 1.00 0.00 H new ATOM 0 HG3 MET A 5 19.729 28.123 21.466 1.00 0.00 H new ATOM 0 HE1 MET A 5 19.610 31.979 21.117 1.00 0.00 H new ATOM 0 HE2 MET A 5 19.629 30.696 19.885 1.00 0.00 H new ATOM 0 HE3 MET A 5 18.659 30.495 21.363 1.00 0.00 H new ATOM 67 N VAL A 6 24.398 28.044 24.290 1.00 0.00 N ATOM 68 CA VAL A 6 25.057 27.755 25.548 1.00 0.00 C ATOM 69 C VAL A 6 24.094 27.412 26.675 1.00 0.00 C ATOM 70 O VAL A 6 23.243 28.212 27.061 1.00 0.00 O ATOM 71 CB VAL A 6 25.993 28.913 25.881 1.00 0.00 C ATOM 72 CG1 VAL A 6 26.959 28.541 27.003 1.00 0.00 C ATOM 73 CG2 VAL A 6 26.856 29.255 24.669 1.00 0.00 C ATOM 0 H VAL A 6 24.495 29.020 24.009 1.00 0.00 H new ATOM 0 HA VAL A 6 25.646 26.845 25.435 1.00 0.00 H new ATOM 0 HB VAL A 6 25.364 29.751 26.179 1.00 0.00 H new ATOM 0 HG11 VAL A 6 27.612 29.387 27.216 1.00 0.00 H new ATOM 0 HG12 VAL A 6 26.394 28.284 27.899 1.00 0.00 H new ATOM 0 HG13 VAL A 6 27.561 27.686 26.696 1.00 0.00 H new ATOM 0 HG21 VAL A 6 27.520 30.083 24.917 1.00 0.00 H new ATOM 0 HG22 VAL A 6 27.450 28.385 24.388 1.00 0.00 H new ATOM 0 HG23 VAL A 6 26.215 29.542 23.835 1.00 0.00 H new ATOM 83 N GLY A 7 24.224 26.217 27.254 1.00 0.00 N ATOM 84 CA GLY A 7 23.280 25.671 28.208 1.00 0.00 C ATOM 85 C GLY A 7 23.656 24.280 28.698 1.00 0.00 C ATOM 86 O GLY A 7 24.670 24.128 29.376 1.00 0.00 O ATOM 0 H GLY A 7 25.009 25.594 27.063 1.00 0.00 H new ATOM 0 HA2 GLY A 7 23.209 26.343 29.063 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.292 25.632 27.750 1.00 0.00 H new ATOM 90 N LEU A 8 22.883 23.258 28.325 1.00 0.00 N ATOM 91 CA LEU A 8 23.161 21.875 28.652 1.00 0.00 C ATOM 92 C LEU A 8 22.759 20.889 27.563 1.00 0.00 C ATOM 93 O LEU A 8 21.874 21.175 26.761 1.00 0.00 O ATOM 94 CB LEU A 8 22.545 21.488 29.993 1.00 0.00 C ATOM 95 CG LEU A 8 21.091 21.024 29.967 1.00 0.00 C ATOM 96 CD1 LEU A 8 20.709 20.655 31.397 1.00 0.00 C ATOM 97 CD2 LEU A 8 20.096 22.065 29.461 1.00 0.00 C ATOM 0 H LEU A 8 22.032 23.381 27.777 1.00 0.00 H new ATOM 0 HA LEU A 8 24.246 21.807 28.730 1.00 0.00 H new ATOM 0 HB2 LEU A 8 23.149 20.692 30.429 1.00 0.00 H new ATOM 0 HB3 LEU A 8 22.617 22.346 30.662 1.00 0.00 H new ATOM 0 HG LEU A 8 21.035 20.189 29.268 1.00 0.00 H new ATOM 0 HD11 LEU A 8 19.673 20.317 31.421 1.00 0.00 H new ATOM 0 HD12 LEU A 8 21.360 19.856 31.753 1.00 0.00 H new ATOM 0 HD13 LEU A 8 20.821 21.528 32.040 1.00 0.00 H new ATOM 0 HD21 LEU A 8 19.090 21.645 29.478 1.00 0.00 H new ATOM 0 HD22 LEU A 8 20.133 22.946 30.102 1.00 0.00 H new ATOM 0 HD23 LEU A 8 20.353 22.348 28.440 1.00 0.00 H new ATOM 109 N ASP A 9 23.365 19.698 27.557 1.00 0.00 N ATOM 110 CA ASP A 9 23.157 18.655 26.574 1.00 0.00 C ATOM 111 C ASP A 9 22.757 17.360 27.267 1.00 0.00 C ATOM 112 O ASP A 9 23.389 16.981 28.251 1.00 0.00 O ATOM 113 CB ASP A 9 24.440 18.427 25.781 1.00 0.00 C ATOM 114 CG ASP A 9 24.209 17.886 24.378 1.00 0.00 C ATOM 115 OD1 ASP A 9 23.867 16.694 24.221 1.00 0.00 O ATOM 0 H ASP A 9 24.042 19.433 28.273 1.00 0.00 H new ATOM 0 HA ASP A 9 22.361 18.964 25.897 1.00 0.00 H new ATOM 0 HB2 ASP A 9 24.985 19.368 25.712 1.00 0.00 H new ATOM 0 HB3 ASP A 9 25.075 17.731 26.328 1.00 0.00 H new ATOM 120 N SER A 10 21.756 16.634 26.765 1.00 0.00 N ATOM 121 CA SER A 10 21.422 15.320 27.278 1.00 0.00 C ATOM 122 C SER A 10 22.463 14.240 27.019 1.00 0.00 C ATOM 123 O SER A 10 22.368 13.171 27.617 1.00 0.00 O ATOM 124 CB SER A 10 20.062 14.846 26.775 1.00 0.00 C ATOM 125 OG SER A 10 19.096 15.856 26.963 1.00 0.00 O ATOM 0 H SER A 10 21.162 16.945 25.996 1.00 0.00 H new ATOM 0 HA SER A 10 21.393 15.464 28.358 1.00 0.00 H new ATOM 0 HB2 SER A 10 20.127 14.586 25.718 1.00 0.00 H new ATOM 0 HB3 SER A 10 19.763 13.943 27.307 1.00 0.00 H new ATOM 0 HG SER A 10 18.227 15.543 26.635 1.00 0.00 H new ATOM 131 N VAL A 11 23.464 14.464 26.163 1.00 0.00 N ATOM 132 CA VAL A 11 24.335 13.425 25.653 1.00 0.00 C ATOM 133 C VAL A 11 25.783 13.885 25.564 1.00 0.00 C ATOM 134 O VAL A 11 26.657 13.135 25.994 1.00 0.00 O ATOM 135 CB VAL A 11 23.923 12.956 24.261 1.00 0.00 C ATOM 136 CG1 VAL A 11 24.721 11.752 23.766 1.00 0.00 C ATOM 137 CG2 VAL A 11 22.442 12.583 24.235 1.00 0.00 C ATOM 0 H VAL A 11 23.688 15.392 25.804 1.00 0.00 H new ATOM 0 HA VAL A 11 24.243 12.605 26.365 1.00 0.00 H new ATOM 0 HB VAL A 11 24.128 13.797 23.599 1.00 0.00 H new ATOM 0 HG11 VAL A 11 24.376 11.471 22.771 1.00 0.00 H new ATOM 0 HG12 VAL A 11 25.779 12.009 23.725 1.00 0.00 H new ATOM 0 HG13 VAL A 11 24.578 10.915 24.449 1.00 0.00 H new ATOM 0 HG21 VAL A 11 22.168 12.251 23.234 1.00 0.00 H new ATOM 0 HG22 VAL A 11 22.257 11.779 24.947 1.00 0.00 H new ATOM 0 HG23 VAL A 11 21.843 13.452 24.506 1.00 0.00 H new ATOM 147 N SER A 12 26.097 15.010 24.918 1.00 0.00 N ATOM 148 CA SER A 12 27.434 15.285 24.431 1.00 0.00 C ATOM 149 C SER A 12 27.808 16.759 24.383 1.00 0.00 C ATOM 150 O SER A 12 26.995 17.626 24.698 1.00 0.00 O ATOM 151 CB SER A 12 27.574 14.701 23.028 1.00 0.00 C ATOM 152 OG SER A 12 26.790 15.361 22.059 1.00 0.00 O ATOM 0 H SER A 12 25.425 15.752 24.722 1.00 0.00 H new ATOM 0 HA SER A 12 28.115 14.824 25.146 1.00 0.00 H new ATOM 0 HB2 SER A 12 28.621 14.746 22.728 1.00 0.00 H new ATOM 0 HB3 SER A 12 27.295 13.648 23.053 1.00 0.00 H new ATOM 0 HG SER A 12 26.927 14.940 21.185 1.00 0.00 H new ATOM 158 N GLY A 13 29.049 17.091 24.019 1.00 0.00 N ATOM 159 CA GLY A 13 29.594 18.430 24.112 1.00 0.00 C ATOM 160 C GLY A 13 29.302 19.180 25.404 1.00 0.00 C ATOM 161 O GLY A 13 29.287 18.620 26.498 1.00 0.00 O ATOM 0 H GLY A 13 29.712 16.413 23.643 1.00 0.00 H new ATOM 0 HA2 GLY A 13 30.675 18.371 23.986 1.00 0.00 H new ATOM 0 HA3 GLY A 13 29.208 19.017 23.279 1.00 0.00 H new ATOM 165 N GLN A 14 28.989 20.472 25.284 1.00 0.00 N ATOM 166 CA GLN A 14 28.656 21.346 26.392 1.00 0.00 C ATOM 167 C GLN A 14 27.446 22.228 26.118 1.00 0.00 C ATOM 168 O GLN A 14 26.811 22.662 27.077 1.00 0.00 O ATOM 169 CB GLN A 14 29.883 22.190 26.726 1.00 0.00 C ATOM 170 CG GLN A 14 30.465 23.012 25.580 1.00 0.00 C ATOM 171 CD GLN A 14 31.666 23.856 25.984 1.00 0.00 C ATOM 172 OE1 GLN A 14 31.499 24.993 26.419 1.00 0.00 O ATOM 173 NE2 GLN A 14 32.895 23.375 25.785 1.00 0.00 N ATOM 0 H GLN A 14 28.962 20.946 24.381 1.00 0.00 H new ATOM 0 HA GLN A 14 28.376 20.725 27.243 1.00 0.00 H new ATOM 0 HB2 GLN A 14 29.621 22.869 27.537 1.00 0.00 H new ATOM 0 HB3 GLN A 14 30.662 21.528 27.104 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.759 22.339 24.774 1.00 0.00 H new ATOM 0 HG3 GLN A 14 29.689 23.666 25.182 1.00 0.00 H new ATOM 0 HE21 GLN A 14 33.020 22.429 25.423 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.709 23.953 25.995 1.00 0.00 H new ATOM 182 N TYR A 15 27.133 22.532 24.856 1.00 0.00 N ATOM 183 CA TYR A 15 26.019 23.356 24.429 1.00 0.00 C ATOM 184 C TYR A 15 24.770 22.517 24.198 1.00 0.00 C ATOM 185 O TYR A 15 24.796 21.293 24.305 1.00 0.00 O ATOM 186 CB TYR A 15 26.415 24.137 23.179 1.00 0.00 C ATOM 187 CG TYR A 15 27.509 25.173 23.270 1.00 0.00 C ATOM 188 CD1 TYR A 15 28.039 25.593 24.496 1.00 0.00 C ATOM 189 CD2 TYR A 15 27.957 25.771 22.085 1.00 0.00 C ATOM 190 CE1 TYR A 15 29.077 26.531 24.551 1.00 0.00 C ATOM 191 CE2 TYR A 15 28.901 26.804 22.129 1.00 0.00 C ATOM 192 CZ TYR A 15 29.494 27.154 23.358 1.00 0.00 C ATOM 193 OH TYR A 15 30.423 28.150 23.431 1.00 0.00 O ATOM 0 H TYR A 15 27.684 22.188 24.070 1.00 0.00 H new ATOM 0 HA TYR A 15 25.777 24.066 25.219 1.00 0.00 H new ATOM 0 HB2 TYR A 15 26.712 23.413 22.421 1.00 0.00 H new ATOM 0 HB3 TYR A 15 25.520 24.637 22.808 1.00 0.00 H new ATOM 0 HD1 TYR A 15 27.641 25.187 25.414 1.00 0.00 H new ATOM 0 HD2 TYR A 15 27.573 25.434 21.134 1.00 0.00 H new ATOM 0 HE1 TYR A 15 29.550 26.773 25.491 1.00 0.00 H new ATOM 0 HE2 TYR A 15 29.173 27.330 21.226 1.00 0.00 H new ATOM 0 HH TYR A 15 30.615 28.485 22.530 1.00 0.00 H new ATOM 203 N TRP A 16 23.632 23.140 23.884 1.00 0.00 N ATOM 204 CA TRP A 16 22.333 22.538 23.661 1.00 0.00 C ATOM 205 C TRP A 16 22.340 21.381 22.671 1.00 0.00 C ATOM 206 O TRP A 16 22.940 21.469 21.603 1.00 0.00 O ATOM 207 CB TRP A 16 21.385 23.618 23.148 1.00 0.00 C ATOM 208 CG TRP A 16 20.511 24.256 24.180 1.00 0.00 C ATOM 209 CD1 TRP A 16 20.934 25.001 25.227 1.00 0.00 C ATOM 210 CD2 TRP A 16 19.057 24.200 24.268 1.00 0.00 C ATOM 211 NE1 TRP A 16 19.845 25.373 25.991 1.00 0.00 N ATOM 212 CE2 TRP A 16 18.668 24.932 25.420 1.00 0.00 C ATOM 213 CE3 TRP A 16 18.043 23.613 23.495 1.00 0.00 C ATOM 214 CZ2 TRP A 16 17.319 25.070 25.768 1.00 0.00 C ATOM 215 CZ3 TRP A 16 16.694 23.780 23.831 1.00 0.00 C ATOM 216 CH2 TRP A 16 16.318 24.501 24.970 1.00 0.00 C ATOM 0 H TRP A 16 23.602 24.153 23.773 1.00 0.00 H new ATOM 0 HA TRP A 16 22.012 22.121 24.616 1.00 0.00 H new ATOM 0 HB2 TRP A 16 21.977 24.397 22.668 1.00 0.00 H new ATOM 0 HB3 TRP A 16 20.748 23.181 22.379 1.00 0.00 H new ATOM 0 HD1 TRP A 16 21.961 25.263 25.433 1.00 0.00 H new ATOM 0 HE1 TRP A 16 19.903 25.903 26.861 1.00 0.00 H new ATOM 0 HE3 TRP A 16 18.307 23.024 22.629 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 17.048 25.619 26.658 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 15.932 23.346 23.201 1.00 0.00 H new ATOM 0 HH2 TRP A 16 15.276 24.617 25.229 1.00 0.00 H new ATOM 227 N ASP A 17 21.605 20.309 22.977 1.00 0.00 N ATOM 228 CA ASP A 17 21.127 19.388 21.966 1.00 0.00 C ATOM 229 C ASP A 17 19.898 19.911 21.234 1.00 0.00 C ATOM 230 O ASP A 17 19.115 20.666 21.806 1.00 0.00 O ATOM 231 CB ASP A 17 20.820 18.032 22.596 1.00 0.00 C ATOM 232 CG ASP A 17 19.798 18.051 23.723 1.00 0.00 C ATOM 233 OD1 ASP A 17 20.225 18.331 24.864 1.00 0.00 O ATOM 234 OD2 ASP A 17 18.615 17.758 23.447 1.00 0.00 O1- ATOM 0 H ASP A 17 21.331 20.064 23.928 1.00 0.00 H new ATOM 0 HA ASP A 17 21.922 19.282 21.228 1.00 0.00 H new ATOM 0 HB2 ASP A 17 20.462 17.361 21.815 1.00 0.00 H new ATOM 0 HB3 ASP A 17 21.749 17.610 22.978 1.00 0.00 H new ATOM 239 N GLN A 18 19.694 19.457 19.996 1.00 0.00 N ATOM 240 CA GLN A 18 18.473 19.640 19.238 1.00 0.00 C ATOM 241 C GLN A 18 17.395 18.620 19.581 1.00 0.00 C ATOM 242 O GLN A 18 16.196 18.887 19.610 1.00 0.00 O ATOM 243 CB GLN A 18 18.846 19.537 17.762 1.00 0.00 C ATOM 244 CG GLN A 18 17.776 19.945 16.754 1.00 0.00 C ATOM 245 CD GLN A 18 16.563 19.030 16.675 1.00 0.00 C ATOM 246 OE1 GLN A 18 15.409 19.451 16.638 1.00 0.00 O ATOM 247 NE2 GLN A 18 16.764 17.711 16.620 1.00 0.00 N ATOM 0 H GLN A 18 20.404 18.935 19.483 1.00 0.00 H new ATOM 0 HA GLN A 18 18.046 20.612 19.484 1.00 0.00 H new ATOM 0 HB2 GLN A 18 19.728 20.154 17.590 1.00 0.00 H new ATOM 0 HB3 GLN A 18 19.133 18.506 17.555 1.00 0.00 H new ATOM 0 HG2 GLN A 18 17.435 20.950 17.001 1.00 0.00 H new ATOM 0 HG3 GLN A 18 18.234 19.997 15.766 1.00 0.00 H new ATOM 0 HE21 GLN A 18 17.713 17.338 16.649 1.00 0.00 H new ATOM 0 HE22 GLN A 18 15.969 17.076 16.549 1.00 0.00 H new ATOM 256 N HIS A 19 17.816 17.388 19.878 1.00 0.00 N ATOM 257 CA HIS A 19 17.108 16.129 19.778 1.00 0.00 C ATOM 258 C HIS A 19 15.969 15.992 20.779 1.00 0.00 C ATOM 259 O HIS A 19 16.139 16.237 21.971 1.00 0.00 O ATOM 260 CB HIS A 19 18.089 14.967 19.894 1.00 0.00 C ATOM 261 CG HIS A 19 19.261 15.134 18.966 1.00 0.00 C ATOM 262 ND1 HIS A 19 19.245 15.698 17.692 1.00 0.00 N ATOM 263 CD2 HIS A 19 20.561 14.825 19.269 1.00 0.00 C ATOM 264 CE1 HIS A 19 20.512 15.726 17.274 1.00 0.00 C ATOM 265 NE2 HIS A 19 21.342 15.209 18.196 1.00 0.00 N ATOM 0 H HIS A 19 18.762 17.244 20.231 1.00 0.00 H new ATOM 0 HA HIS A 19 16.638 16.107 18.795 1.00 0.00 H new ATOM 0 HB2 HIS A 19 18.446 14.893 20.921 1.00 0.00 H new ATOM 0 HB3 HIS A 19 17.575 14.033 19.667 1.00 0.00 H new ATOM 0 HD2 HIS A 19 20.912 14.365 20.181 1.00 0.00 H new ATOM 0 HE1 HIS A 19 20.830 16.114 16.318 1.00 0.00 H new ATOM 0 HE2 HIS A 19 22.355 15.118 18.118 1.00 0.00 H new ATOM 273 N ALA A 20 14.787 15.609 20.288 1.00 0.00 N ATOM 274 CA ALA A 20 13.569 15.448 21.056 1.00 0.00 C ATOM 275 C ALA A 20 13.701 14.525 22.259 1.00 0.00 C ATOM 276 O ALA A 20 14.101 13.381 22.062 1.00 0.00 O ATOM 277 CB ALA A 20 12.496 14.977 20.078 1.00 0.00 C ATOM 0 H ALA A 20 14.657 15.395 19.299 1.00 0.00 H new ATOM 0 HA ALA A 20 13.302 16.403 21.508 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.554 14.840 20.609 1.00 0.00 H new ATOM 0 HB2 ALA A 20 12.365 15.723 19.294 1.00 0.00 H new ATOM 0 HB3 ALA A 20 12.801 14.031 19.631 1.00 0.00 H new ATOM 283 N PRO A 21 13.417 14.964 23.487 1.00 0.00 N ATOM 284 CA PRO A 21 13.651 14.196 24.694 1.00 0.00 C ATOM 285 C PRO A 21 12.608 13.102 24.869 1.00 0.00 C ATOM 286 O PRO A 21 11.542 13.345 25.433 1.00 0.00 O ATOM 287 CB PRO A 21 13.689 15.189 25.853 1.00 0.00 C ATOM 288 CG PRO A 21 12.815 16.326 25.334 1.00 0.00 C ATOM 289 CD PRO A 21 13.138 16.340 23.843 1.00 0.00 C ATOM 0 HA PRO A 21 14.601 13.663 24.646 1.00 0.00 H new ATOM 0 HB2 PRO A 21 13.292 14.757 26.772 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.704 15.522 26.070 1.00 0.00 H new ATOM 0 HG2 PRO A 21 11.757 16.140 25.518 1.00 0.00 H new ATOM 0 HG3 PRO A 21 13.059 17.275 25.811 1.00 0.00 H new ATOM 0 HD2 PRO A 21 12.301 16.731 23.265 1.00 0.00 H new ATOM 0 HD3 PRO A 21 13.996 16.980 23.635 1.00 0.00 H new ATOM 297 N LEU A 22 12.920 11.903 24.373 1.00 0.00 N ATOM 298 CA LEU A 22 12.110 10.709 24.516 1.00 0.00 C ATOM 299 C LEU A 22 11.907 10.274 25.961 1.00 0.00 C ATOM 300 O LEU A 22 12.743 10.547 26.819 1.00 0.00 O ATOM 301 CB LEU A 22 12.662 9.595 23.631 1.00 0.00 C ATOM 302 CG LEU A 22 14.021 9.032 24.033 1.00 0.00 C ATOM 303 CD1 LEU A 22 14.214 7.718 23.280 1.00 0.00 C ATOM 304 CD2 LEU A 22 15.250 9.883 23.728 1.00 0.00 C ATOM 0 H LEU A 22 13.776 11.739 23.843 1.00 0.00 H new ATOM 0 HA LEU A 22 11.106 10.954 24.171 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.941 8.777 23.619 1.00 0.00 H new ATOM 0 HB3 LEU A 22 12.734 9.971 22.611 1.00 0.00 H new ATOM 0 HG LEU A 22 13.975 8.957 25.119 1.00 0.00 H new ATOM 0 HD11 LEU A 22 15.179 7.286 23.544 1.00 0.00 H new ATOM 0 HD12 LEU A 22 13.419 7.023 23.551 1.00 0.00 H new ATOM 0 HD13 LEU A 22 14.182 7.906 22.207 1.00 0.00 H new ATOM 0 HD21 LEU A 22 16.146 9.363 24.066 1.00 0.00 H new ATOM 0 HD22 LEU A 22 15.315 10.056 22.654 1.00 0.00 H new ATOM 0 HD23 LEU A 22 15.168 10.839 24.246 1.00 0.00 H new ATOM 316 N ALA A 23 10.755 9.661 26.240 1.00 0.00 N ATOM 317 CA ALA A 23 10.290 9.285 27.561 1.00 0.00 C ATOM 318 C ALA A 23 9.765 7.859 27.653 1.00 0.00 C ATOM 319 O ALA A 23 8.848 7.551 28.412 1.00 0.00 O ATOM 320 CB ALA A 23 9.265 10.328 28.001 1.00 0.00 C ATOM 0 H ALA A 23 10.093 9.404 25.508 1.00 0.00 H new ATOM 0 HA ALA A 23 11.137 9.278 28.246 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.893 10.076 28.994 1.00 0.00 H new ATOM 0 HB2 ALA A 23 9.735 11.311 28.028 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.435 10.342 27.295 1.00 0.00 H new ATOM 326 N ASP A 24 10.254 6.992 26.765 1.00 0.00 N ATOM 327 CA ASP A 24 9.848 5.615 26.573 1.00 0.00 C ATOM 328 C ASP A 24 9.928 4.767 27.834 1.00 0.00 C ATOM 329 O ASP A 24 11.003 4.739 28.471 1.00 0.00 O ATOM 330 CB ASP A 24 10.731 4.981 25.499 1.00 0.00 C ATOM 331 CG ASP A 24 10.360 3.558 25.108 1.00 0.00 C ATOM 332 OD1 ASP A 24 9.230 3.284 24.648 1.00 0.00 O1- ATOM 333 OD2 ASP A 24 11.233 2.667 25.190 1.00 0.00 O ATOM 334 OXT ASP A 24 8.973 4.004 28.100 1.00 0.00 O ATOM 0 H ASP A 24 10.996 7.261 26.119 1.00 0.00 H new ATOM 0 HA ASP A 24 8.800 5.640 26.276 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.695 5.606 24.607 1.00 0.00 H new ATOM 0 HB3 ASP A 24 11.763 4.986 25.851 1.00 0.00 H new TER 339 ASP A 24