USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 189 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 Set 1.1: A 18 HIS : no HE2:sc= -2.02 K(o=-3,f=-3.9) USER MOD Set 1.2: A 22 ASN : amide:sc= -0.991 K(o=-3,f=-4.2!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 90:sc= -0.743 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.487 X(o=-0.49,f=-0.87) USER MOD Single : A 11 HIS : no HD1:sc= -0.477 K(o=-0.48,f=-1.6) USER MOD Single : A 14 LYS NZ :NH3+ -142:sc= -0.0856 (180deg=-0.801) USER MOD Single : A 15 HIS : no HD1:sc= -1.69 K(o=-1.7,f=-2.8!) USER MOD Single : A 23 HIS : no HD1:sc= -0.495 K(o=-0.49,f=-1.7) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 67.220 14.223 -4.008 1.00 0.00 N ATOM 2 CA GLY A 1 67.247 15.181 -5.097 1.00 0.00 C ATOM 3 C GLY A 1 66.584 16.491 -4.717 1.00 0.00 C ATOM 4 O GLY A 1 66.817 17.023 -3.631 1.00 0.00 O ATOM 0 H1 GLY A 1 67.683 13.342 -4.309 1.00 0.00 H new ATOM 0 H2 GLY A 1 67.724 14.616 -3.187 1.00 0.00 H new ATOM 0 H3 GLY A 1 66.234 14.023 -3.746 1.00 0.00 H new ATOM 0 HA2 GLY A 1 68.280 15.369 -5.389 1.00 0.00 H new ATOM 0 HA3 GLY A 1 66.742 14.757 -5.965 1.00 0.00 H new ATOM 10 N TRP A 2 65.757 17.014 -5.616 1.00 0.00 N ATOM 11 CA TRP A 2 65.062 18.271 -5.361 1.00 0.00 C ATOM 12 C TRP A 2 64.082 18.116 -4.202 1.00 0.00 C ATOM 13 O TRP A 2 64.415 18.404 -3.053 1.00 0.00 O ATOM 14 CB TRP A 2 64.307 18.715 -6.616 1.00 0.00 C ATOM 15 CG TRP A 2 65.286 19.035 -7.699 1.00 0.00 C ATOM 16 CD1 TRP A 2 66.159 20.070 -7.677 1.00 0.00 C ATOM 17 CD2 TRP A 2 65.506 18.340 -8.961 1.00 0.00 C ATOM 18 NE1 TRP A 2 66.905 20.056 -8.844 1.00 0.00 N ATOM 19 CE2 TRP A 2 66.543 19.011 -9.669 1.00 0.00 C ATOM 20 CE3 TRP A 2 64.914 17.198 -9.558 1.00 0.00 C ATOM 21 CZ2 TRP A 2 66.978 18.566 -10.930 1.00 0.00 C ATOM 22 CZ3 TRP A 2 65.349 16.747 -10.828 1.00 0.00 C ATOM 23 CH2 TRP A 2 66.380 17.430 -11.512 1.00 0.00 C ATOM 0 H TRP A 2 65.552 16.591 -6.521 1.00 0.00 H new ATOM 0 HA TRP A 2 65.802 19.027 -5.097 1.00 0.00 H new ATOM 0 HB2 TRP A 2 63.630 17.926 -6.944 1.00 0.00 H new ATOM 0 HB3 TRP A 2 63.694 19.589 -6.395 1.00 0.00 H new ATOM 0 HD1 TRP A 2 66.258 20.790 -6.878 1.00 0.00 H new ATOM 0 HE1 TRP A 2 67.633 20.735 -9.066 1.00 0.00 H new ATOM 0 HE3 TRP A 2 64.127 16.669 -9.041 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 67.766 19.092 -11.449 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 64.891 15.877 -11.276 1.00 0.00 H new ATOM 0 HH2 TRP A 2 66.709 17.082 -12.480 1.00 0.00 H new ATOM 34 N GLY A 3 62.874 17.659 -4.512 1.00 0.00 N ATOM 35 CA GLY A 3 61.859 17.471 -3.491 1.00 0.00 C ATOM 36 C GLY A 3 60.496 17.191 -4.092 1.00 0.00 C ATOM 37 O GLY A 3 59.506 17.056 -3.372 1.00 0.00 O ATOM 0 H GLY A 3 62.578 17.414 -5.457 1.00 0.00 H new ATOM 0 HA2 GLY A 3 62.146 16.644 -2.842 1.00 0.00 H new ATOM 0 HA3 GLY A 3 61.804 18.362 -2.866 1.00 0.00 H new ATOM 41 N SER A 4 60.444 17.106 -5.417 1.00 0.00 N ATOM 42 CA SER A 4 59.186 16.840 -6.107 1.00 0.00 C ATOM 43 C SER A 4 58.140 17.884 -5.731 1.00 0.00 C ATOM 44 O SER A 4 58.300 18.614 -4.751 1.00 0.00 O ATOM 45 CB SER A 4 58.674 15.448 -5.742 1.00 0.00 C ATOM 46 OG SER A 4 57.590 15.110 -6.596 1.00 0.00 O ATOM 0 H SER A 4 61.251 17.216 -6.031 1.00 0.00 H new ATOM 0 HA SER A 4 59.364 16.890 -7.181 1.00 0.00 H new ATOM 0 HB2 SER A 4 59.474 14.715 -5.843 1.00 0.00 H new ATOM 0 HB3 SER A 4 58.352 15.427 -4.701 1.00 0.00 H new ATOM 0 HG SER A 4 57.932 14.658 -7.396 1.00 0.00 H new ATOM 52 N ILE A 5 57.066 17.951 -6.515 1.00 0.00 N ATOM 53 CA ILE A 5 56.000 18.913 -6.254 1.00 0.00 C ATOM 54 C ILE A 5 55.170 18.474 -5.046 1.00 0.00 C ATOM 55 O ILE A 5 54.123 17.843 -5.181 1.00 0.00 O ATOM 56 CB ILE A 5 55.092 19.076 -7.500 1.00 0.00 C ATOM 57 CG1 ILE A 5 53.960 20.070 -7.191 1.00 0.00 C ATOM 58 CG2 ILE A 5 54.507 17.713 -7.943 1.00 0.00 C ATOM 59 CD1 ILE A 5 53.194 20.387 -8.476 1.00 0.00 C ATOM 0 H ILE A 5 56.912 17.356 -7.329 1.00 0.00 H new ATOM 0 HA ILE A 5 56.456 19.878 -6.033 1.00 0.00 H new ATOM 0 HB ILE A 5 55.696 19.464 -8.321 1.00 0.00 H new ATOM 0 HG12 ILE A 5 53.284 19.648 -6.447 1.00 0.00 H new ATOM 0 HG13 ILE A 5 54.371 20.985 -6.765 1.00 0.00 H new ATOM 0 HG21 ILE A 5 53.874 17.856 -8.819 1.00 0.00 H new ATOM 0 HG22 ILE A 5 55.321 17.031 -8.191 1.00 0.00 H new ATOM 0 HG23 ILE A 5 53.914 17.291 -7.132 1.00 0.00 H new ATOM 0 HD11 ILE A 5 52.392 21.092 -8.257 1.00 0.00 H new ATOM 0 HD12 ILE A 5 53.874 20.827 -9.206 1.00 0.00 H new ATOM 0 HD13 ILE A 5 52.770 19.469 -8.883 1.00 0.00 H new ATOM 71 N PHE A 6 55.656 18.811 -3.855 1.00 0.00 N ATOM 72 CA PHE A 6 54.966 18.454 -2.617 1.00 0.00 C ATOM 73 C PHE A 6 54.490 17.002 -2.643 1.00 0.00 C ATOM 74 O PHE A 6 53.644 16.604 -1.842 1.00 0.00 O ATOM 75 CB PHE A 6 53.767 19.379 -2.405 1.00 0.00 C ATOM 76 CG PHE A 6 54.254 20.796 -2.222 1.00 0.00 C ATOM 77 CD1 PHE A 6 54.535 21.285 -0.928 1.00 0.00 C ATOM 78 CD2 PHE A 6 54.433 21.632 -3.346 1.00 0.00 C ATOM 79 CE1 PHE A 6 54.993 22.609 -0.757 1.00 0.00 C ATOM 80 CE2 PHE A 6 54.891 22.956 -3.175 1.00 0.00 C ATOM 81 CZ PHE A 6 55.172 23.445 -1.881 1.00 0.00 C ATOM 0 H PHE A 6 56.524 19.330 -3.720 1.00 0.00 H new ATOM 0 HA PHE A 6 55.673 18.568 -1.795 1.00 0.00 H new ATOM 0 HB2 PHE A 6 53.094 19.322 -3.260 1.00 0.00 H new ATOM 0 HB3 PHE A 6 53.199 19.062 -1.530 1.00 0.00 H new ATOM 0 HD1 PHE A 6 54.399 20.646 -0.068 1.00 0.00 H new ATOM 0 HD2 PHE A 6 54.219 21.258 -4.336 1.00 0.00 H new ATOM 0 HE1 PHE A 6 55.207 22.983 0.233 1.00 0.00 H new ATOM 0 HE2 PHE A 6 55.027 23.595 -4.035 1.00 0.00 H new ATOM 0 HZ PHE A 6 55.524 24.458 -1.751 1.00 0.00 H new ATOM 91 N LYS A 7 55.038 16.214 -3.563 1.00 0.00 N ATOM 92 CA LYS A 7 54.656 14.810 -3.671 1.00 0.00 C ATOM 93 C LYS A 7 55.118 14.039 -2.440 1.00 0.00 C ATOM 94 O LYS A 7 54.385 13.210 -1.903 1.00 0.00 O ATOM 95 CB LYS A 7 55.277 14.187 -4.923 1.00 0.00 C ATOM 96 CG LYS A 7 54.685 12.791 -5.141 1.00 0.00 C ATOM 97 CD LYS A 7 55.226 12.189 -6.447 1.00 0.00 C ATOM 98 CE LYS A 7 56.719 11.845 -6.310 1.00 0.00 C ATOM 99 NZ LYS A 7 57.088 10.846 -7.352 1.00 0.00 N ATOM 0 H LYS A 7 55.740 16.519 -4.237 1.00 0.00 H new ATOM 0 HA LYS A 7 53.570 14.755 -3.742 1.00 0.00 H new ATOM 0 HB2 LYS A 7 55.082 14.817 -5.791 1.00 0.00 H new ATOM 0 HB3 LYS A 7 56.359 14.122 -4.812 1.00 0.00 H new ATOM 0 HG2 LYS A 7 54.938 12.144 -4.301 1.00 0.00 H new ATOM 0 HG3 LYS A 7 53.597 12.850 -5.181 1.00 0.00 H new ATOM 0 HD2 LYS A 7 54.663 11.291 -6.700 1.00 0.00 H new ATOM 0 HD3 LYS A 7 55.084 12.895 -7.265 1.00 0.00 H new ATOM 0 HE2 LYS A 7 57.324 12.745 -6.421 1.00 0.00 H new ATOM 0 HE3 LYS A 7 56.923 11.445 -5.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 58.097 10.609 -7.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 56.518 9.985 -7.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 56.907 11.245 -8.295 1.00 0.00 H new ATOM 113 N HIS A 8 56.341 14.323 -2.000 1.00 0.00 N ATOM 114 CA HIS A 8 56.902 13.656 -0.829 1.00 0.00 C ATOM 115 C HIS A 8 56.337 14.258 0.454 1.00 0.00 C ATOM 116 O HIS A 8 57.086 14.697 1.327 1.00 0.00 O ATOM 117 CB HIS A 8 58.425 13.799 -0.833 1.00 0.00 C ATOM 118 CG HIS A 8 59.012 12.961 0.270 1.00 0.00 C ATOM 119 ND1 HIS A 8 58.367 11.842 0.770 1.00 0.00 N ATOM 120 CD2 HIS A 8 60.184 13.068 0.978 1.00 0.00 C ATOM 121 CE1 HIS A 8 59.147 11.323 1.736 1.00 0.00 C ATOM 122 NE2 HIS A 8 60.267 12.031 1.903 1.00 0.00 N ATOM 0 H HIS A 8 56.960 15.007 -2.435 1.00 0.00 H new ATOM 0 HA HIS A 8 56.633 12.601 -0.869 1.00 0.00 H new ATOM 0 HB2 HIS A 8 58.828 13.485 -1.796 1.00 0.00 H new ATOM 0 HB3 HIS A 8 58.703 14.844 -0.697 1.00 0.00 H new ATOM 0 HD2 HIS A 8 60.928 13.839 0.838 1.00 0.00 H new ATOM 0 HE1 HIS A 8 58.898 10.441 2.307 1.00 0.00 H new ATOM 0 HE2 HIS A 8 61.021 11.851 2.566 1.00 0.00 H new ATOM 130 N GLY A 9 55.013 14.276 0.562 1.00 0.00 N ATOM 131 CA GLY A 9 54.365 14.826 1.738 1.00 0.00 C ATOM 132 C GLY A 9 52.871 14.991 1.542 1.00 0.00 C ATOM 133 O GLY A 9 52.168 15.465 2.435 1.00 0.00 O ATOM 0 H GLY A 9 54.374 13.918 -0.148 1.00 0.00 H new ATOM 0 HA2 GLY A 9 54.548 14.173 2.591 1.00 0.00 H new ATOM 0 HA3 GLY A 9 54.808 15.793 1.976 1.00 0.00 H new ATOM 137 N ARG A 10 52.380 14.596 0.366 1.00 0.00 N ATOM 138 CA ARG A 10 50.952 14.703 0.054 1.00 0.00 C ATOM 139 C ARG A 10 50.506 13.534 -0.815 1.00 0.00 C ATOM 140 O ARG A 10 49.529 13.635 -1.557 1.00 0.00 O ATOM 141 CB ARG A 10 50.674 16.023 -0.671 1.00 0.00 C ATOM 142 CG ARG A 10 51.231 17.188 0.155 1.00 0.00 C ATOM 143 CD ARG A 10 50.700 18.512 -0.399 1.00 0.00 C ATOM 144 NE ARG A 10 50.753 18.486 -1.887 1.00 0.00 N ATOM 145 CZ ARG A 10 50.227 19.462 -2.575 1.00 0.00 C ATOM 146 NH1 ARG A 10 49.220 19.230 -3.371 1.00 0.00 N ATOM 147 NH2 ARG A 10 50.709 20.670 -2.465 1.00 0.00 N ATOM 0 H ARG A 10 52.947 14.200 -0.384 1.00 0.00 H new ATOM 0 HA ARG A 10 50.390 14.679 0.988 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.134 16.011 -1.659 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.602 16.149 -0.820 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.941 17.077 1.200 1.00 0.00 H new ATOM 0 HG3 ARG A 10 52.321 17.180 0.124 1.00 0.00 H new ATOM 0 HD2 ARG A 10 49.675 18.674 -0.064 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.295 19.342 -0.018 1.00 0.00 H new ATOM 0 HE ARG A 10 51.200 17.706 -2.368 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.844 18.286 -3.456 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.809 19.993 -3.909 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.496 20.850 -1.842 1.00 0.00 H new ATOM 0 HH22 ARG A 10 50.299 21.434 -3.002 1.00 0.00 H new ATOM 161 N HIS A 11 51.221 12.418 -0.705 1.00 0.00 N ATOM 162 CA HIS A 11 50.887 11.224 -1.473 1.00 0.00 C ATOM 163 C HIS A 11 51.512 10.010 -0.853 1.00 0.00 C ATOM 164 O HIS A 11 52.605 10.080 -0.295 1.00 0.00 O ATOM 165 CB HIS A 11 51.328 11.370 -2.930 1.00 0.00 C ATOM 166 CG HIS A 11 50.860 10.178 -3.719 1.00 0.00 C ATOM 167 ND1 HIS A 11 51.586 8.998 -3.774 1.00 0.00 N ATOM 168 CD2 HIS A 11 49.745 9.968 -4.492 1.00 0.00 C ATOM 169 CE1 HIS A 11 50.905 8.139 -4.554 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.776 8.679 -5.017 1.00 0.00 N ATOM 0 H HIS A 11 52.032 12.316 -0.094 1.00 0.00 H new ATOM 0 HA HIS A 11 49.804 11.103 -1.458 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.916 12.285 -3.355 1.00 0.00 H new ATOM 0 HB3 HIS A 11 52.413 11.453 -2.986 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.963 10.692 -4.666 1.00 0.00 H new ATOM 0 HE1 HIS A 11 51.232 7.134 -4.778 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.084 8.241 -5.625 1.00 0.00 H new ATOM 178 N ALA A 12 50.751 8.914 -0.938 1.00 0.00 N ATOM 179 CA ALA A 12 51.104 7.614 -0.370 1.00 0.00 C ATOM 180 C ALA A 12 50.997 7.676 1.122 1.00 0.00 C ATOM 181 O ALA A 12 50.472 6.775 1.768 1.00 0.00 O ATOM 182 CB ALA A 12 52.449 7.318 -0.642 1.00 0.00 C ATOM 0 H ALA A 12 49.850 8.909 -1.416 1.00 0.00 H new ATOM 0 HA ALA A 12 50.435 6.868 -0.799 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.702 6.348 -0.215 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.605 7.291 -1.720 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.086 8.085 -0.202 1.00 0.00 H new ATOM 188 N ALA A 13 51.271 8.892 1.638 1.00 0.00 N ATOM 189 CA ALA A 13 50.879 9.125 2.973 1.00 0.00 C ATOM 190 C ALA A 13 49.381 8.953 2.713 1.00 0.00 C ATOM 191 O ALA A 13 48.516 9.043 3.583 1.00 0.00 O ATOM 192 CB ALA A 13 51.228 10.532 3.438 1.00 0.00 C ATOM 0 H ALA A 13 51.735 9.662 1.157 1.00 0.00 H new ATOM 0 HA ALA A 13 51.330 8.506 3.749 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.907 10.664 4.471 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.306 10.680 3.371 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.722 11.261 2.805 1.00 0.00 H new ATOM 198 N LYS A 14 49.176 8.617 1.377 1.00 0.00 N ATOM 199 CA LYS A 14 47.869 8.318 0.796 1.00 0.00 C ATOM 200 C LYS A 14 47.793 6.881 0.300 1.00 0.00 C ATOM 201 O LYS A 14 48.679 6.091 0.542 1.00 0.00 O ATOM 202 CB LYS A 14 47.744 9.192 -0.433 1.00 0.00 C ATOM 203 CG LYS A 14 46.285 9.294 -0.963 1.00 0.00 C ATOM 204 CD LYS A 14 45.988 10.722 -1.445 1.00 0.00 C ATOM 205 CE LYS A 14 44.543 10.802 -1.942 1.00 0.00 C ATOM 206 NZ LYS A 14 44.328 9.783 -3.008 1.00 0.00 N ATOM 0 H LYS A 14 49.939 8.556 0.702 1.00 0.00 H new ATOM 0 HA LYS A 14 47.096 8.482 1.547 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.110 10.192 -0.199 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.384 8.794 -1.221 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.139 8.589 -1.782 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.585 9.017 -0.175 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.144 11.431 -0.632 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.675 10.998 -2.245 1.00 0.00 H new ATOM 0 HE2 LYS A 14 43.853 10.631 -1.116 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.335 11.799 -2.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.710 10.177 -3.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 45.243 9.521 -3.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 43.881 8.939 -2.596 1.00 0.00 H new ATOM 220 N HIS A 15 46.717 6.594 -0.443 1.00 0.00 N ATOM 221 CA HIS A 15 46.484 5.279 -1.048 1.00 0.00 C ATOM 222 C HIS A 15 46.992 4.150 -0.168 1.00 0.00 C ATOM 223 O HIS A 15 47.177 3.030 -0.638 1.00 0.00 O ATOM 224 CB HIS A 15 47.174 5.208 -2.413 1.00 0.00 C ATOM 225 CG HIS A 15 46.731 3.966 -3.141 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.500 2.813 -3.171 1.00 0.00 N ATOM 227 CD2 HIS A 15 45.603 3.684 -3.869 1.00 0.00 C ATOM 228 CE1 HIS A 15 46.831 1.899 -3.896 1.00 0.00 C ATOM 229 NE2 HIS A 15 45.668 2.378 -4.344 1.00 0.00 N ATOM 0 H HIS A 15 45.981 7.271 -0.642 1.00 0.00 H new ATOM 0 HA HIS A 15 45.407 5.157 -1.163 1.00 0.00 H new ATOM 0 HB2 HIS A 15 46.930 6.093 -3.001 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.256 5.199 -2.284 1.00 0.00 H new ATOM 0 HD2 HIS A 15 44.789 4.371 -4.046 1.00 0.00 H new ATOM 0 HE1 HIS A 15 47.191 0.900 -4.092 1.00 0.00 H new ATOM 0 HE2 HIS A 15 44.975 1.891 -4.913 1.00 0.00 H new ATOM 237 N ILE A 16 47.205 4.462 1.100 1.00 0.00 N ATOM 238 CA ILE A 16 47.684 3.503 2.059 1.00 0.00 C ATOM 239 C ILE A 16 47.916 4.178 3.360 1.00 0.00 C ATOM 240 O ILE A 16 47.504 3.710 4.421 1.00 0.00 O ATOM 241 CB ILE A 16 48.949 2.742 1.565 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.605 1.981 2.749 1.00 0.00 C ATOM 243 CG2 ILE A 16 49.972 3.734 0.944 1.00 0.00 C ATOM 244 CD1 ILE A 16 50.482 0.820 2.245 1.00 0.00 C ATOM 0 H ILE A 16 47.047 5.393 1.486 1.00 0.00 H new ATOM 0 HA ILE A 16 46.917 2.740 2.189 1.00 0.00 H new ATOM 0 HB ILE A 16 48.648 2.026 0.800 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.211 2.670 3.337 1.00 0.00 H new ATOM 0 HG13 ILE A 16 48.830 1.594 3.411 1.00 0.00 H new ATOM 0 HG21 ILE A 16 50.850 3.185 0.604 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.514 4.247 0.098 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.270 4.467 1.694 1.00 0.00 H new ATOM 0 HD11 ILE A 16 50.928 0.305 3.096 1.00 0.00 H new ATOM 0 HD12 ILE A 16 49.868 0.120 1.679 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.271 1.212 1.603 1.00 0.00 H new ATOM 256 N GLY A 17 48.467 5.323 3.245 1.00 0.00 N ATOM 257 CA GLY A 17 48.647 6.156 4.390 1.00 0.00 C ATOM 258 C GLY A 17 47.296 6.769 4.653 1.00 0.00 C ATOM 259 O GLY A 17 47.035 7.324 5.720 1.00 0.00 O ATOM 0 H GLY A 17 48.807 5.717 2.368 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.990 5.577 5.248 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.398 6.924 4.203 1.00 0.00 H new ATOM 263 N HIS A 18 46.403 6.618 3.643 1.00 0.00 N ATOM 264 CA HIS A 18 45.032 7.120 3.753 1.00 0.00 C ATOM 265 C HIS A 18 44.112 5.996 4.248 1.00 0.00 C ATOM 266 O HIS A 18 43.304 6.217 5.147 1.00 0.00 O ATOM 267 CB HIS A 18 44.535 7.649 2.382 1.00 0.00 C ATOM 268 CG HIS A 18 44.676 9.154 2.301 1.00 0.00 C ATOM 269 ND1 HIS A 18 43.910 9.921 1.438 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.488 10.039 2.967 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.272 11.206 1.607 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.229 11.334 2.527 1.00 0.00 N ATOM 0 H HIS A 18 46.615 6.157 2.758 1.00 0.00 H new ATOM 0 HA HIS A 18 45.014 7.944 4.467 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.106 7.182 1.579 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.492 7.369 2.236 1.00 0.00 H new ATOM 0 HD1 HIS A 18 43.201 9.575 0.792 1.00 0.00 H new ATOM 0 HD2 HIS A 18 46.217 9.771 3.718 1.00 0.00 H new ATOM 0 HE1 HIS A 18 43.840 12.033 1.064 1.00 0.00 H new ATOM 280 N ALA A 19 44.237 4.797 3.658 1.00 0.00 N ATOM 281 CA ALA A 19 43.393 3.666 4.065 1.00 0.00 C ATOM 282 C ALA A 19 43.522 2.508 3.073 1.00 0.00 C ATOM 283 O ALA A 19 42.713 1.582 3.090 1.00 0.00 O ATOM 284 CB ALA A 19 41.920 4.107 4.155 1.00 0.00 C ATOM 0 H ALA A 19 44.901 4.589 2.912 1.00 0.00 H new ATOM 0 HA ALA A 19 43.729 3.327 5.045 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.304 3.260 4.458 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.824 4.906 4.890 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.588 4.467 3.181 1.00 0.00 H new ATOM 290 N ALA A 20 44.524 2.571 2.205 1.00 0.00 N ATOM 291 CA ALA A 20 44.720 1.521 1.209 1.00 0.00 C ATOM 292 C ALA A 20 43.502 1.452 0.297 1.00 0.00 C ATOM 293 O ALA A 20 43.393 0.570 -0.555 1.00 0.00 O ATOM 294 CB ALA A 20 44.951 0.179 1.896 1.00 0.00 C ATOM 0 H ALA A 20 45.207 3.328 2.168 1.00 0.00 H new ATOM 0 HA ALA A 20 45.600 1.753 0.609 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.096 -0.595 1.143 1.00 0.00 H new ATOM 0 HB2 ALA A 20 45.837 0.241 2.527 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.085 -0.069 2.510 1.00 0.00 H new ATOM 300 N VAL A 21 42.589 2.401 0.490 1.00 0.00 N ATOM 301 CA VAL A 21 41.365 2.478 -0.304 1.00 0.00 C ATOM 302 C VAL A 21 40.950 3.939 -0.455 1.00 0.00 C ATOM 303 O VAL A 21 40.064 4.251 -1.246 1.00 0.00 O ATOM 304 CB VAL A 21 40.218 1.698 0.374 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.010 1.609 -0.571 1.00 0.00 C ATOM 306 CG2 VAL A 21 40.701 0.285 0.724 1.00 0.00 C ATOM 0 H VAL A 21 42.675 3.133 1.195 1.00 0.00 H new ATOM 0 HA VAL A 21 41.561 2.036 -1.281 1.00 0.00 H new ATOM 0 HB VAL A 21 39.919 2.220 1.283 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.207 1.057 -0.083 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.664 2.613 -0.815 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.301 1.093 -1.486 1.00 0.00 H new ATOM 0 HG21 VAL A 21 39.893 -0.268 1.203 1.00 0.00 H new ATOM 0 HG22 VAL A 21 41.004 -0.232 -0.187 1.00 0.00 H new ATOM 0 HG23 VAL A 21 41.550 0.349 1.405 1.00 0.00 H new ATOM 316 N ASN A 22 41.623 4.809 0.323 1.00 0.00 N ATOM 317 CA ASN A 22 41.390 6.270 0.336 1.00 0.00 C ATOM 318 C ASN A 22 40.747 6.702 1.653 1.00 0.00 C ATOM 319 O ASN A 22 41.129 7.720 2.228 1.00 0.00 O ATOM 320 CB ASN A 22 40.514 6.759 -0.830 1.00 0.00 C ATOM 321 CG ASN A 22 40.541 8.288 -0.879 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.087 8.926 -0.001 1.00 0.00 O ATOM 323 ND2 ASN A 22 39.970 8.907 -1.875 1.00 0.00 N ATOM 0 H ASN A 22 42.355 4.514 0.970 1.00 0.00 H new ATOM 0 HA ASN A 22 42.373 6.727 0.224 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.879 6.347 -1.771 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.490 6.406 -0.703 1.00 0.00 H new ATOM 0 HD21 ASN A 22 39.982 9.926 -1.916 1.00 0.00 H new ATOM 0 HD22 ASN A 22 39.511 8.372 -2.612 1.00 0.00 H new ATOM 330 N HIS A 23 39.774 5.925 2.126 1.00 0.00 N ATOM 331 CA HIS A 23 39.089 6.244 3.379 1.00 0.00 C ATOM 332 C HIS A 23 38.130 5.128 3.772 1.00 0.00 C ATOM 333 O HIS A 23 37.767 4.995 4.941 1.00 0.00 O ATOM 334 CB HIS A 23 38.302 7.550 3.235 1.00 0.00 C ATOM 335 CG HIS A 23 37.755 7.954 4.577 1.00 0.00 C ATOM 336 ND1 HIS A 23 36.556 7.459 5.067 1.00 0.00 N ATOM 337 CD2 HIS A 23 38.232 8.805 5.543 1.00 0.00 C ATOM 338 CE1 HIS A 23 36.355 8.011 6.277 1.00 0.00 C ATOM 339 NE2 HIS A 23 37.345 8.839 6.616 1.00 0.00 N ATOM 0 H HIS A 23 39.444 5.077 1.666 1.00 0.00 H new ATOM 0 HA HIS A 23 39.846 6.354 4.155 1.00 0.00 H new ATOM 0 HB2 HIS A 23 38.948 8.335 2.842 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.488 7.420 2.522 1.00 0.00 H new ATOM 0 HD2 HIS A 23 39.155 9.363 5.480 1.00 0.00 H new ATOM 0 HE1 HIS A 23 35.496 7.808 6.899 1.00 0.00 H new ATOM 0 HE2 HIS A 23 37.433 9.380 7.476 1.00 0.00 H new ATOM 347 N TYR A 24 37.718 4.330 2.792 1.00 0.00 N ATOM 348 CA TYR A 24 36.795 3.230 3.054 1.00 0.00 C ATOM 349 C TYR A 24 37.525 2.068 3.720 1.00 0.00 C ATOM 350 O TYR A 24 37.271 0.904 3.411 1.00 0.00 O ATOM 351 CB TYR A 24 36.159 2.757 1.746 1.00 0.00 C ATOM 352 CG TYR A 24 35.472 3.923 1.073 1.00 0.00 C ATOM 353 CD1 TYR A 24 34.106 4.179 1.325 1.00 0.00 C ATOM 354 CD2 TYR A 24 36.196 4.755 0.193 1.00 0.00 C ATOM 355 CE1 TYR A 24 33.466 5.269 0.696 1.00 0.00 C ATOM 356 CE2 TYR A 24 35.555 5.845 -0.435 1.00 0.00 C ATOM 357 CZ TYR A 24 34.189 6.103 -0.184 1.00 0.00 C ATOM 358 OH TYR A 24 33.586 7.216 -0.732 1.00 0.00 O ATOM 0 H TYR A 24 38.005 4.422 1.818 1.00 0.00 H new ATOM 0 HA TYR A 24 36.014 3.587 3.726 1.00 0.00 H new ATOM 0 HB2 TYR A 24 36.921 2.340 1.088 1.00 0.00 H new ATOM 0 HB3 TYR A 24 35.440 1.962 1.945 1.00 0.00 H new ATOM 0 HD1 TYR A 24 33.552 3.542 1.998 1.00 0.00 H new ATOM 0 HD2 TYR A 24 37.240 4.558 -0.000 1.00 0.00 H new ATOM 0 HE1 TYR A 24 32.422 5.465 0.888 1.00 0.00 H new ATOM 0 HE2 TYR A 24 36.110 6.482 -1.108 1.00 0.00 H new ATOM 0 HH TYR A 24 34.223 7.680 -1.314 1.00 0.00 H new ATOM 368 N LEU A 25 38.435 2.394 4.638 1.00 0.00 N ATOM 369 CA LEU A 25 39.204 1.374 5.351 1.00 0.00 C ATOM 370 C LEU A 25 38.303 0.211 5.774 1.00 0.00 C ATOM 371 O LEU A 25 38.538 -0.937 5.399 1.00 0.00 O ATOM 372 CB LEU A 25 39.867 2.008 6.585 1.00 0.00 C ATOM 373 CG LEU A 25 40.513 0.939 7.486 1.00 0.00 C ATOM 374 CD1 LEU A 25 41.423 0.019 6.656 1.00 0.00 C ATOM 375 CD2 LEU A 25 41.342 1.638 8.569 1.00 0.00 C ATOM 0 H LEU A 25 38.657 3.353 4.905 1.00 0.00 H new ATOM 0 HA LEU A 25 39.972 0.980 4.686 1.00 0.00 H new ATOM 0 HB2 LEU A 25 40.625 2.723 6.266 1.00 0.00 H new ATOM 0 HB3 LEU A 25 39.123 2.565 7.154 1.00 0.00 H new ATOM 0 HG LEU A 25 39.731 0.334 7.945 1.00 0.00 H new ATOM 0 HD11 LEU A 25 41.872 -0.731 7.307 1.00 0.00 H new ATOM 0 HD12 LEU A 25 40.833 -0.476 5.884 1.00 0.00 H new ATOM 0 HD13 LEU A 25 42.209 0.611 6.188 1.00 0.00 H new ATOM 0 HD21 LEU A 25 41.804 0.890 9.213 1.00 0.00 H new ATOM 0 HD22 LEU A 25 42.118 2.242 8.100 1.00 0.00 H new ATOM 0 HD23 LEU A 25 40.694 2.280 9.166 1.00 0.00 H new TER 387 LEU A 25