USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 161 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 NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Set 1.1: A 18 GLN : amide:sc= 0.608 K(o=1.5,f=-1.6) USER MOD Set 1.2: A 19 HIS : no HE2:sc= 0.854 K(o=1.5,f=-6.4!) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.0112 USER MOD Single : A 5 MET CE :methyl 152:sc= -1.46 (180deg=-4.31!) USER MOD Single : A 10 SER OG : rot 76:sc= 1.23 USER MOD Single : A 12 SER OG : rot -37:sc= 1.01 USER MOD Single : A 14 GLN :FLIP amide:sc= -0.0425 F(o=-2.2!,f=-0.043) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.963 1.299 0.236 1.00 0.00 N ATOM 2 CA GLY A 1 1.246 1.303 -1.218 1.00 0.00 C ATOM 3 C GLY A 1 1.912 0.115 -1.937 1.00 0.00 C ATOM 4 O GLY A 1 1.984 -0.989 -1.421 1.00 0.00 O ATOM 0 HA2 GLY A 1 0.294 1.477 -1.720 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.872 2.174 -1.411 1.00 0.00 H new ATOM 8 N PRO A 2 2.288 0.278 -3.220 1.00 0.00 N ATOM 9 CA PRO A 2 2.642 -0.833 -4.111 1.00 0.00 C ATOM 10 C PRO A 2 4.109 -1.306 -4.016 1.00 0.00 C ATOM 11 O PRO A 2 4.926 -0.971 -4.872 1.00 0.00 O ATOM 12 CB PRO A 2 2.263 -0.329 -5.509 1.00 0.00 C ATOM 13 CG PRO A 2 2.566 1.164 -5.416 1.00 0.00 C ATOM 14 CD PRO A 2 2.155 1.511 -3.985 1.00 0.00 C ATOM 0 HA PRO A 2 2.106 -1.739 -3.829 1.00 0.00 H new ATOM 0 HB2 PRO A 2 2.851 -0.814 -6.288 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.214 -0.517 -5.737 1.00 0.00 H new ATOM 0 HG2 PRO A 2 3.621 1.373 -5.595 1.00 0.00 H new ATOM 0 HG3 PRO A 2 1.998 1.737 -6.149 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.792 2.295 -3.575 1.00 0.00 H new ATOM 0 HD3 PRO A 2 1.131 1.882 -3.952 1.00 0.00 H new ATOM 22 N THR A 3 4.439 -2.129 -3.016 1.00 0.00 N ATOM 23 CA THR A 3 5.745 -2.814 -2.872 1.00 0.00 C ATOM 24 C THR A 3 5.546 -4.263 -2.344 1.00 0.00 C ATOM 25 O THR A 3 4.407 -4.725 -2.376 1.00 0.00 O ATOM 26 CB THR A 3 6.683 -1.874 -2.077 1.00 0.00 C ATOM 27 OG1 THR A 3 7.886 -1.703 -2.787 1.00 0.00 O ATOM 28 CG2 THR A 3 7.101 -2.236 -0.656 1.00 0.00 C ATOM 0 H THR A 3 3.793 -2.349 -2.258 1.00 0.00 H new ATOM 0 HA THR A 3 6.252 -2.987 -3.822 1.00 0.00 H new ATOM 0 HB THR A 3 6.047 -0.995 -1.972 1.00 0.00 H new ATOM 0 HG1 THR A 3 8.480 -1.107 -2.285 1.00 0.00 H new ATOM 0 HG21 THR A 3 7.757 -1.460 -0.261 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.215 -2.318 -0.026 1.00 0.00 H new ATOM 0 HG23 THR A 3 7.630 -3.189 -0.664 1.00 0.00 H new ATOM 36 N PRO A 4 6.575 -5.074 -1.999 1.00 0.00 N ATOM 37 CA PRO A 4 6.369 -6.430 -1.440 1.00 0.00 C ATOM 38 C PRO A 4 6.286 -6.578 0.106 1.00 0.00 C ATOM 39 O PRO A 4 6.278 -7.711 0.581 1.00 0.00 O ATOM 40 CB PRO A 4 7.500 -7.275 -2.043 1.00 0.00 C ATOM 41 CG PRO A 4 8.634 -6.278 -2.241 1.00 0.00 C ATOM 42 CD PRO A 4 7.899 -4.993 -2.617 1.00 0.00 C ATOM 0 HA PRO A 4 5.366 -6.759 -1.713 1.00 0.00 H new ATOM 0 HB2 PRO A 4 7.792 -8.086 -1.376 1.00 0.00 H new ATOM 0 HB3 PRO A 4 7.199 -7.731 -2.986 1.00 0.00 H new ATOM 0 HG2 PRO A 4 9.226 -6.154 -1.334 1.00 0.00 H new ATOM 0 HG3 PRO A 4 9.319 -6.596 -3.027 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.441 -4.118 -2.259 1.00 0.00 H new ATOM 0 HD3 PRO A 4 7.816 -4.896 -3.700 1.00 0.00 H new ATOM 50 N MET A 5 6.217 -5.505 0.908 1.00 0.00 N ATOM 51 CA MET A 5 6.149 -5.579 2.393 1.00 0.00 C ATOM 52 C MET A 5 4.702 -5.420 2.913 1.00 0.00 C ATOM 53 O MET A 5 3.840 -4.925 2.199 1.00 0.00 O ATOM 54 CB MET A 5 7.074 -4.510 3.018 1.00 0.00 C ATOM 55 CG MET A 5 8.427 -5.033 3.524 1.00 0.00 C ATOM 56 SD MET A 5 9.586 -5.753 2.323 1.00 0.00 S ATOM 57 CE MET A 5 9.513 -4.551 0.979 1.00 0.00 C ATOM 0 H MET A 5 6.206 -4.550 0.551 1.00 0.00 H new ATOM 0 HA MET A 5 6.491 -6.569 2.694 1.00 0.00 H new ATOM 0 HB2 MET A 5 7.257 -3.732 2.277 1.00 0.00 H new ATOM 0 HB3 MET A 5 6.550 -4.040 3.850 1.00 0.00 H new ATOM 0 HG2 MET A 5 8.936 -4.207 4.021 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.227 -5.788 4.284 1.00 0.00 H new ATOM 0 HE1 MET A 5 10.459 -4.553 0.437 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.704 -4.815 0.298 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.332 -3.557 1.389 1.00 0.00 H new ATOM 67 N VAL A 6 4.397 -5.738 4.180 1.00 0.00 N ATOM 68 CA VAL A 6 3.021 -5.646 4.724 1.00 0.00 C ATOM 69 C VAL A 6 2.853 -4.552 5.785 1.00 0.00 C ATOM 70 O VAL A 6 3.639 -4.444 6.720 1.00 0.00 O ATOM 71 CB VAL A 6 2.531 -7.026 5.196 1.00 0.00 C ATOM 72 CG1 VAL A 6 3.261 -7.558 6.435 1.00 0.00 C ATOM 73 CG2 VAL A 6 1.018 -7.009 5.447 1.00 0.00 C ATOM 0 H VAL A 6 5.087 -6.064 4.857 1.00 0.00 H new ATOM 0 HA VAL A 6 2.374 -5.328 3.906 1.00 0.00 H new ATOM 0 HB VAL A 6 2.766 -7.712 4.382 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.858 -8.534 6.704 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.325 -7.652 6.218 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.120 -6.866 7.265 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.693 -7.995 5.780 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.785 -6.272 6.215 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.499 -6.748 4.525 1.00 0.00 H new ATOM 83 N GLY A 7 1.813 -3.720 5.639 1.00 0.00 N ATOM 84 CA GLY A 7 1.522 -2.580 6.517 1.00 0.00 C ATOM 85 C GLY A 7 1.594 -1.235 5.781 1.00 0.00 C ATOM 86 O GLY A 7 1.474 -1.180 4.558 1.00 0.00 O ATOM 0 H GLY A 7 1.133 -3.825 4.886 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.528 -2.702 6.947 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.230 -2.575 7.346 1.00 0.00 H new ATOM 90 N LEU A 8 1.786 -0.153 6.546 1.00 0.00 N ATOM 91 CA LEU A 8 1.960 1.258 6.147 1.00 0.00 C ATOM 92 C LEU A 8 0.826 1.887 5.312 1.00 0.00 C ATOM 93 O LEU A 8 0.248 2.863 5.777 1.00 0.00 O ATOM 94 CB LEU A 8 3.343 1.462 5.486 1.00 0.00 C ATOM 95 CG LEU A 8 4.092 2.769 5.811 1.00 0.00 C ATOM 96 CD1 LEU A 8 3.284 4.048 5.605 1.00 0.00 C ATOM 97 CD2 LEU A 8 4.631 2.774 7.245 1.00 0.00 C ATOM 0 H LEU A 8 1.828 -0.248 7.561 1.00 0.00 H new ATOM 0 HA LEU A 8 1.905 1.815 7.082 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.981 0.626 5.773 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.212 1.407 4.405 1.00 0.00 H new ATOM 0 HG LEU A 8 4.906 2.778 5.086 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.898 4.911 5.860 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.974 4.119 4.562 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.402 4.028 6.245 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.152 3.712 7.434 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.802 2.671 7.946 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.322 1.942 7.377 1.00 0.00 H new ATOM 109 N ASP A 9 0.520 1.366 4.113 1.00 0.00 N ATOM 110 CA ASP A 9 -0.242 2.041 3.041 1.00 0.00 C ATOM 111 C ASP A 9 -1.412 2.897 3.548 1.00 0.00 C ATOM 112 O ASP A 9 -1.476 4.086 3.258 1.00 0.00 O ATOM 113 CB ASP A 9 -0.774 1.053 1.984 1.00 0.00 C ATOM 114 CG ASP A 9 0.201 0.464 0.949 1.00 0.00 C ATOM 115 OD1 ASP A 9 -0.160 -0.640 0.508 1.00 0.00 O ATOM 0 H ASP A 9 0.807 0.423 3.849 1.00 0.00 H new ATOM 0 HA ASP A 9 0.489 2.708 2.584 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -1.232 0.219 2.516 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.570 1.557 1.435 1.00 0.00 H new ATOM 120 N SER A 10 -2.353 2.292 4.284 1.00 0.00 N ATOM 121 CA SER A 10 -3.551 2.916 4.890 1.00 0.00 C ATOM 122 C SER A 10 -4.537 3.597 3.923 1.00 0.00 C ATOM 123 O SER A 10 -5.670 3.872 4.304 1.00 0.00 O ATOM 124 CB SER A 10 -3.148 3.922 5.974 1.00 0.00 C ATOM 125 OG SER A 10 -2.228 3.346 6.879 1.00 0.00 O ATOM 0 H SER A 10 -2.301 1.294 4.488 1.00 0.00 H new ATOM 0 HA SER A 10 -4.093 2.066 5.304 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.705 4.804 5.511 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.034 4.256 6.513 1.00 0.00 H new ATOM 0 HG SER A 10 -1.342 3.302 6.461 1.00 0.00 H new ATOM 131 N VAL A 11 -4.121 3.866 2.685 1.00 0.00 N ATOM 132 CA VAL A 11 -4.801 4.643 1.645 1.00 0.00 C ATOM 133 C VAL A 11 -4.592 3.964 0.293 1.00 0.00 C ATOM 134 O VAL A 11 -5.553 3.530 -0.331 1.00 0.00 O ATOM 135 CB VAL A 11 -4.283 6.098 1.606 1.00 0.00 C ATOM 136 CG1 VAL A 11 -5.161 6.941 0.674 1.00 0.00 C ATOM 137 CG2 VAL A 11 -4.260 6.763 2.990 1.00 0.00 C ATOM 0 H VAL A 11 -3.222 3.516 2.355 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.866 4.681 1.873 1.00 0.00 H new ATOM 0 HB VAL A 11 -3.257 6.051 1.240 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.789 7.965 0.652 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.131 6.522 -0.332 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -6.188 6.936 1.038 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.887 7.783 2.897 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.269 6.782 3.401 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.608 6.197 3.655 1.00 0.00 H new ATOM 147 N SER A 12 -3.336 3.783 -0.135 1.00 0.00 N ATOM 148 CA SER A 12 -2.974 3.059 -1.369 1.00 0.00 C ATOM 149 C SER A 12 -3.146 1.520 -1.282 1.00 0.00 C ATOM 150 O SER A 12 -2.687 0.817 -2.178 1.00 0.00 O ATOM 151 CB SER A 12 -1.552 3.455 -1.797 1.00 0.00 C ATOM 152 OG SER A 12 -1.279 2.897 -3.070 1.00 0.00 O ATOM 0 H SER A 12 -2.526 4.140 0.372 1.00 0.00 H new ATOM 0 HA SER A 12 -3.685 3.364 -2.136 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.459 4.540 -1.834 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.826 3.098 -1.066 1.00 0.00 H new ATOM 0 HG SER A 12 -1.688 2.009 -3.132 1.00 0.00 H new ATOM 158 N GLY A 13 -3.785 1.023 -0.214 1.00 0.00 N ATOM 159 CA GLY A 13 -4.144 -0.364 0.135 1.00 0.00 C ATOM 160 C GLY A 13 -3.641 -1.492 -0.771 1.00 0.00 C ATOM 161 O GLY A 13 -4.429 -2.080 -1.508 1.00 0.00 O ATOM 0 H GLY A 13 -4.102 1.660 0.517 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.778 -0.559 1.143 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.232 -0.427 0.172 1.00 0.00 H new ATOM 165 N GLN A 14 -2.357 -1.832 -0.665 1.00 0.00 N ATOM 166 CA GLN A 14 -1.711 -2.913 -1.403 1.00 0.00 C ATOM 167 C GLN A 14 -0.713 -3.645 -0.479 1.00 0.00 C ATOM 168 O GLN A 14 -1.126 -4.561 0.227 1.00 0.00 O ATOM 169 CB GLN A 14 -1.132 -2.329 -2.716 1.00 0.00 C ATOM 170 CG GLN A 14 -1.134 -3.280 -3.920 1.00 0.00 C ATOM 171 CD GLN A 14 -0.102 -4.401 -3.901 1.00 0.00 C ATOM 172 OE1 GLN A 14 1.149 -4.130 -3.603 1.00 0.00 O flip ATOM 173 NE2 GLN A 14 -0.394 -5.538 -4.222 1.00 0.00 N flip ATOM 0 H GLN A 14 -1.716 -1.343 -0.040 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.409 -3.691 -1.713 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.701 -1.437 -2.979 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.107 -2.009 -2.530 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.124 -3.729 -3.999 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.979 -2.689 -4.822 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.359 -5.770 -4.457 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.326 -6.259 -4.256 1.00 0.00 H new ATOM 182 N TYR A 15 0.558 -3.234 -0.439 1.00 0.00 N ATOM 183 CA TYR A 15 1.668 -3.814 0.330 1.00 0.00 C ATOM 184 C TYR A 15 2.821 -2.782 0.532 1.00 0.00 C ATOM 185 O TYR A 15 3.834 -2.827 -0.163 1.00 0.00 O ATOM 186 CB TYR A 15 2.149 -5.108 -0.370 1.00 0.00 C ATOM 187 CG TYR A 15 1.297 -6.349 -0.173 1.00 0.00 C ATOM 188 CD1 TYR A 15 1.169 -6.923 1.106 1.00 0.00 C ATOM 189 CD2 TYR A 15 0.658 -6.950 -1.273 1.00 0.00 C ATOM 190 CE1 TYR A 15 0.375 -8.071 1.290 1.00 0.00 C ATOM 191 CE2 TYR A 15 -0.141 -8.093 -1.099 1.00 0.00 C ATOM 192 CZ TYR A 15 -0.289 -8.651 0.188 1.00 0.00 C ATOM 193 OH TYR A 15 -1.065 -9.753 0.361 1.00 0.00 O ATOM 0 H TYR A 15 0.863 -2.427 -0.983 1.00 0.00 H new ATOM 0 HA TYR A 15 1.320 -4.074 1.330 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.219 -4.910 -1.440 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.157 -5.329 -0.020 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.681 -6.482 1.948 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.783 -6.529 -2.260 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.274 -8.507 2.273 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.639 -8.542 -1.946 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.449 -10.021 -0.500 1.00 0.00 H new ATOM 203 N TRP A 16 2.670 -1.847 1.492 1.00 0.00 N ATOM 204 CA TRP A 16 3.720 -1.006 2.132 1.00 0.00 C ATOM 205 C TRP A 16 4.281 0.223 1.356 1.00 0.00 C ATOM 206 O TRP A 16 5.256 0.145 0.617 1.00 0.00 O ATOM 207 CB TRP A 16 4.804 -1.934 2.698 1.00 0.00 C ATOM 208 CG TRP A 16 5.915 -1.340 3.502 1.00 0.00 C ATOM 209 CD1 TRP A 16 7.091 -0.900 3.002 1.00 0.00 C ATOM 210 CD2 TRP A 16 6.037 -1.255 4.953 1.00 0.00 C ATOM 211 NE1 TRP A 16 7.937 -0.582 4.046 1.00 0.00 N ATOM 212 CE2 TRP A 16 7.307 -0.695 5.267 1.00 0.00 C ATOM 213 CE3 TRP A 16 5.218 -1.621 6.038 1.00 0.00 C ATOM 214 CZ2 TRP A 16 7.703 -0.420 6.585 1.00 0.00 C ATOM 215 CZ3 TRP A 16 5.612 -1.382 7.369 1.00 0.00 C ATOM 216 CH2 TRP A 16 6.849 -0.773 7.643 1.00 0.00 C ATOM 0 H TRP A 16 1.747 -1.639 1.873 1.00 0.00 H new ATOM 0 HA TRP A 16 3.206 -0.465 2.927 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.308 -2.679 3.321 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.252 -2.467 1.860 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.331 -0.811 1.953 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.910 -0.298 3.928 1.00 0.00 H new ATOM 0 HE3 TRP A 16 4.267 -2.095 5.846 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.652 0.057 6.783 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.961 -1.668 8.182 1.00 0.00 H new ATOM 0 HH2 TRP A 16 7.142 -0.577 8.664 1.00 0.00 H new ATOM 227 N ASP A 17 3.728 1.414 1.644 1.00 0.00 N ATOM 228 CA ASP A 17 4.044 2.759 1.085 1.00 0.00 C ATOM 229 C ASP A 17 5.407 3.392 1.476 1.00 0.00 C ATOM 230 O ASP A 17 5.667 4.556 1.165 1.00 0.00 O ATOM 231 CB ASP A 17 2.926 3.743 1.525 1.00 0.00 C ATOM 232 CG ASP A 17 1.972 4.163 0.400 1.00 0.00 C ATOM 233 OD1 ASP A 17 2.452 4.440 -0.717 1.00 0.00 O ATOM 234 OD2 ASP A 17 0.745 4.107 0.641 1.00 0.00 O ATOM 0 H ASP A 17 2.980 1.476 2.335 1.00 0.00 H new ATOM 0 HA ASP A 17 4.108 2.595 0.009 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.345 3.281 2.323 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.389 4.636 1.944 1.00 0.00 H new ATOM 239 N GLN A 18 6.274 2.721 2.241 1.00 0.00 N ATOM 240 CA GLN A 18 7.441 3.409 2.816 1.00 0.00 C ATOM 241 C GLN A 18 8.459 3.857 1.751 1.00 0.00 C ATOM 242 O GLN A 18 8.775 3.125 0.821 1.00 0.00 O ATOM 243 CB GLN A 18 8.110 2.527 3.878 1.00 0.00 C ATOM 244 CG GLN A 18 9.108 3.255 4.790 1.00 0.00 C ATOM 245 CD GLN A 18 8.497 4.494 5.429 1.00 0.00 C ATOM 246 OE1 GLN A 18 8.759 5.617 5.012 1.00 0.00 O ATOM 247 NE2 GLN A 18 7.641 4.352 6.414 1.00 0.00 N ATOM 0 H GLN A 18 6.198 1.731 2.473 1.00 0.00 H new ATOM 0 HA GLN A 18 7.072 4.319 3.289 1.00 0.00 H new ATOM 0 HB2 GLN A 18 7.334 2.079 4.498 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.628 1.710 3.376 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.449 2.575 5.571 1.00 0.00 H new ATOM 0 HG3 GLN A 18 9.986 3.541 4.211 1.00 0.00 H new ATOM 0 HE21 GLN A 18 7.418 3.421 6.766 1.00 0.00 H new ATOM 0 HE22 GLN A 18 7.199 5.173 6.827 1.00 0.00 H new ATOM 256 N HIS A 19 9.070 5.034 1.950 1.00 0.00 N ATOM 257 CA HIS A 19 10.132 5.607 1.095 1.00 0.00 C ATOM 258 C HIS A 19 11.484 4.847 1.122 1.00 0.00 C ATOM 259 O HIS A 19 12.538 5.462 0.962 1.00 0.00 O ATOM 260 CB HIS A 19 10.293 7.113 1.402 1.00 0.00 C ATOM 261 CG HIS A 19 11.063 7.446 2.666 1.00 0.00 C ATOM 262 ND1 HIS A 19 10.620 7.301 3.965 1.00 0.00 N ATOM 263 CD2 HIS A 19 12.363 7.870 2.712 1.00 0.00 C ATOM 264 CE1 HIS A 19 11.636 7.626 4.789 1.00 0.00 C ATOM 265 NE2 HIS A 19 12.707 7.983 4.048 1.00 0.00 N ATOM 0 H HIS A 19 8.833 5.638 2.737 1.00 0.00 H new ATOM 0 HA HIS A 19 9.798 5.481 0.065 1.00 0.00 H new ATOM 0 HB2 HIS A 19 10.794 7.586 0.558 1.00 0.00 H new ATOM 0 HB3 HIS A 19 9.301 7.559 1.474 1.00 0.00 H new ATOM 0 HD1 HIS A 19 9.688 7.001 4.251 1.00 0.00 H new ATOM 0 HD2 HIS A 19 13.001 8.077 1.865 1.00 0.00 H new ATOM 0 HE1 HIS A 19 11.599 7.604 5.868 1.00 0.00 H new ATOM 274 N ALA A 20 11.477 3.539 1.374 1.00 0.00 N ATOM 275 CA ALA A 20 12.639 2.656 1.459 1.00 0.00 C ATOM 276 C ALA A 20 12.402 1.389 0.601 1.00 0.00 C ATOM 277 O ALA A 20 11.249 1.001 0.432 1.00 0.00 O ATOM 278 CB ALA A 20 12.867 2.322 2.943 1.00 0.00 C ATOM 0 H ALA A 20 10.604 3.036 1.534 1.00 0.00 H new ATOM 0 HA ALA A 20 13.533 3.138 1.065 1.00 0.00 H new ATOM 0 HB1 ALA A 20 13.730 1.663 3.039 1.00 0.00 H new ATOM 0 HB2 ALA A 20 13.049 3.242 3.499 1.00 0.00 H new ATOM 0 HB3 ALA A 20 11.984 1.825 3.344 1.00 0.00 H new ATOM 284 N PRO A 21 13.450 0.732 0.060 1.00 0.00 N ATOM 285 CA PRO A 21 13.291 -0.414 -0.846 1.00 0.00 C ATOM 286 C PRO A 21 12.762 -1.678 -0.148 1.00 0.00 C ATOM 287 O PRO A 21 12.145 -2.520 -0.791 1.00 0.00 O ATOM 288 CB PRO A 21 14.684 -0.649 -1.444 1.00 0.00 C ATOM 289 CG PRO A 21 15.627 -0.131 -0.360 1.00 0.00 C ATOM 290 CD PRO A 21 14.860 1.053 0.230 1.00 0.00 C ATOM 0 HA PRO A 21 12.541 -0.196 -1.606 1.00 0.00 H new ATOM 0 HB2 PRO A 21 14.857 -1.704 -1.657 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.815 -0.109 -2.382 1.00 0.00 H new ATOM 0 HG2 PRO A 21 15.834 -0.892 0.392 1.00 0.00 H new ATOM 0 HG3 PRO A 21 16.587 0.177 -0.774 1.00 0.00 H new ATOM 0 HD2 PRO A 21 15.106 1.193 1.283 1.00 0.00 H new ATOM 0 HD3 PRO A 21 15.115 1.980 -0.283 1.00 0.00 H new ATOM 298 N LEU A 22 13.004 -1.800 1.158 1.00 0.00 N ATOM 299 CA LEU A 22 12.483 -2.826 2.061 1.00 0.00 C ATOM 300 C LEU A 22 12.450 -2.299 3.502 1.00 0.00 C ATOM 301 O LEU A 22 12.869 -1.164 3.758 1.00 0.00 O ATOM 302 CB LEU A 22 13.281 -4.138 1.903 1.00 0.00 C ATOM 303 CG LEU A 22 14.792 -4.023 2.202 1.00 0.00 C ATOM 304 CD1 LEU A 22 15.162 -4.655 3.541 1.00 0.00 C ATOM 305 CD2 LEU A 22 15.605 -4.703 1.099 1.00 0.00 C ATOM 0 H LEU A 22 13.610 -1.140 1.645 1.00 0.00 H new ATOM 0 HA LEU A 22 11.452 -3.062 1.796 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.851 -4.889 2.566 1.00 0.00 H new ATOM 0 HB3 LEU A 22 13.154 -4.502 0.883 1.00 0.00 H new ATOM 0 HG LEU A 22 15.025 -2.959 2.245 1.00 0.00 H new ATOM 0 HD11 LEU A 22 16.234 -4.550 3.709 1.00 0.00 H new ATOM 0 HD12 LEU A 22 14.619 -4.154 4.342 1.00 0.00 H new ATOM 0 HD13 LEU A 22 14.898 -5.713 3.529 1.00 0.00 H new ATOM 0 HD21 LEU A 22 16.668 -4.614 1.323 1.00 0.00 H new ATOM 0 HD22 LEU A 22 15.333 -5.757 1.044 1.00 0.00 H new ATOM 0 HD23 LEU A 22 15.394 -4.223 0.143 1.00 0.00 H new ATOM 317 N ALA A 23 11.920 -3.101 4.423 1.00 0.00 N ATOM 318 CA ALA A 23 11.835 -2.794 5.854 1.00 0.00 C ATOM 319 C ALA A 23 11.863 -4.036 6.772 1.00 0.00 C ATOM 320 O ALA A 23 11.867 -3.867 7.989 1.00 0.00 O ATOM 321 CB ALA A 23 10.556 -1.980 6.078 1.00 0.00 C ATOM 0 H ALA A 23 11.525 -4.012 4.189 1.00 0.00 H new ATOM 0 HA ALA A 23 12.725 -2.228 6.130 1.00 0.00 H new ATOM 0 HB1 ALA A 23 10.462 -1.734 7.136 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.603 -1.061 5.494 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.692 -2.566 5.763 1.00 0.00 H new ATOM 327 N ASP A 24 11.896 -5.227 6.174 1.00 0.00 N ATOM 328 CA ASP A 24 11.874 -6.591 6.723 1.00 0.00 C ATOM 329 C ASP A 24 12.826 -7.430 5.839 1.00 0.00 C ATOM 330 O ASP A 24 13.543 -8.302 6.375 1.00 0.00 O ATOM 331 CB ASP A 24 10.411 -7.127 6.680 1.00 0.00 C ATOM 332 CG ASP A 24 9.836 -7.776 7.961 1.00 0.00 C ATOM 333 OD1 ASP A 24 10.304 -7.475 9.085 1.00 0.00 O ATOM 334 OD2 ASP A 24 8.831 -8.517 7.813 1.00 0.00 O ATOM 335 OXT ASP A 24 12.901 -7.089 4.630 1.00 0.00 O ATOM 0 H ASP A 24 11.945 -5.266 5.156 1.00 0.00 H new ATOM 0 HA ASP A 24 12.203 -6.635 7.761 1.00 0.00 H new ATOM 0 HB2 ASP A 24 9.760 -6.297 6.405 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.348 -7.861 5.877 1.00 0.00 H new TER 340 ASP A 24