USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 247 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 Single : A 1 GLY N :NH3+ 175:sc= 0.906 (180deg=0.888) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0.328 K(o=0.33,f=-7.1!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.351 16.061 31.983 1.00 0.00 N ATOM 2 CA GLY A 1 12.531 17.026 32.715 1.00 0.00 C ATOM 3 C GLY A 1 11.061 16.784 32.440 1.00 0.00 C ATOM 4 O GLY A 1 10.587 15.659 32.597 1.00 0.00 O ATOM 0 H1 GLY A 1 14.357 16.291 32.113 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.165 15.103 32.344 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.115 16.102 30.971 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.726 16.942 33.784 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.801 18.040 32.420 1.00 0.00 H new ATOM 10 N SER A 2 10.347 17.829 32.017 1.00 0.00 N ATOM 11 CA SER A 2 8.886 17.863 31.837 1.00 0.00 C ATOM 12 C SER A 2 8.457 18.315 30.429 1.00 0.00 C ATOM 13 O SER A 2 7.473 19.046 30.263 1.00 0.00 O ATOM 14 CB SER A 2 8.254 18.708 32.947 1.00 0.00 C ATOM 15 OG SER A 2 8.727 20.043 32.900 1.00 0.00 O ATOM 0 H SER A 2 10.787 18.718 31.778 1.00 0.00 H new ATOM 0 HA SER A 2 8.512 16.842 31.921 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.169 18.699 32.843 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.485 18.270 33.918 1.00 0.00 H new ATOM 0 HG SER A 2 8.308 20.564 33.617 1.00 0.00 H new ATOM 21 N ALA A 3 9.215 17.898 29.408 1.00 0.00 N ATOM 22 CA ALA A 3 9.034 18.243 27.993 1.00 0.00 C ATOM 23 C ALA A 3 9.028 19.766 27.712 1.00 0.00 C ATOM 24 O ALA A 3 8.211 20.263 26.929 1.00 0.00 O ATOM 25 CB ALA A 3 7.827 17.475 27.430 1.00 0.00 C ATOM 0 H ALA A 3 10.012 17.279 29.554 1.00 0.00 H new ATOM 0 HA ALA A 3 9.915 17.914 27.442 1.00 0.00 H new ATOM 0 HB1 ALA A 3 7.691 17.730 26.379 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.002 16.403 27.523 1.00 0.00 H new ATOM 0 HB3 ALA A 3 6.931 17.746 27.988 1.00 0.00 H new ATOM 31 N PHE A 4 9.928 20.530 28.349 1.00 0.00 N ATOM 32 CA PHE A 4 9.962 22.005 28.290 1.00 0.00 C ATOM 33 C PHE A 4 11.013 22.604 27.322 1.00 0.00 C ATOM 34 O PHE A 4 11.457 23.747 27.479 1.00 0.00 O ATOM 35 CB PHE A 4 10.000 22.586 29.715 1.00 0.00 C ATOM 36 CG PHE A 4 9.530 24.029 29.793 1.00 0.00 C ATOM 37 CD1 PHE A 4 8.222 24.364 29.400 1.00 0.00 C ATOM 38 CD2 PHE A 4 10.405 25.048 30.225 1.00 0.00 C ATOM 39 CE1 PHE A 4 7.795 25.706 29.414 1.00 0.00 C ATOM 40 CE2 PHE A 4 9.975 26.385 30.246 1.00 0.00 C ATOM 41 CZ PHE A 4 8.669 26.716 29.834 1.00 0.00 C ATOM 0 H PHE A 4 10.667 20.136 28.931 1.00 0.00 H new ATOM 0 HA PHE A 4 9.031 22.327 27.823 1.00 0.00 H new ATOM 0 HB2 PHE A 4 9.376 21.973 30.366 1.00 0.00 H new ATOM 0 HB3 PHE A 4 11.019 22.523 30.098 1.00 0.00 H new ATOM 0 HD1 PHE A 4 7.541 23.587 29.085 1.00 0.00 H new ATOM 0 HD2 PHE A 4 11.408 24.799 30.540 1.00 0.00 H new ATOM 0 HE1 PHE A 4 6.792 25.956 29.100 1.00 0.00 H new ATOM 0 HE2 PHE A 4 10.648 27.162 30.579 1.00 0.00 H new ATOM 0 HZ PHE A 4 8.343 27.746 29.842 1.00 0.00 H new ATOM 51 N CYS A 5 11.388 21.855 26.280 1.00 0.00 N ATOM 52 CA CYS A 5 12.135 22.347 25.117 1.00 0.00 C ATOM 53 C CYS A 5 11.700 21.593 23.855 1.00 0.00 C ATOM 54 O CYS A 5 11.672 20.359 23.854 1.00 0.00 O ATOM 55 CB CYS A 5 13.634 22.139 25.338 1.00 0.00 C ATOM 56 SG CYS A 5 14.716 22.681 23.984 1.00 0.00 S ATOM 0 H CYS A 5 11.174 20.860 26.220 1.00 0.00 H new ATOM 0 HA CYS A 5 11.928 23.410 24.991 1.00 0.00 H new ATOM 0 HB2 CYS A 5 13.925 22.669 26.245 1.00 0.00 H new ATOM 0 HB3 CYS A 5 13.812 21.079 25.518 1.00 0.00 H new ATOM 61 N ASN A 6 11.404 22.321 22.779 1.00 0.00 N ATOM 62 CA ASN A 6 10.970 21.755 21.502 1.00 0.00 C ATOM 63 C ASN A 6 12.130 21.782 20.487 1.00 0.00 C ATOM 64 O ASN A 6 12.676 22.854 20.215 1.00 0.00 O ATOM 65 CB ASN A 6 9.735 22.545 21.032 1.00 0.00 C ATOM 66 CG ASN A 6 9.241 22.061 19.688 1.00 0.00 C ATOM 67 OD1 ASN A 6 9.576 22.617 18.655 1.00 0.00 O ATOM 68 ND2 ASN A 6 8.473 21.005 19.647 1.00 0.00 N ATOM 0 H ASN A 6 11.460 23.339 22.770 1.00 0.00 H new ATOM 0 HA ASN A 6 10.688 20.707 21.605 1.00 0.00 H new ATOM 0 HB2 ASN A 6 8.938 22.448 21.769 1.00 0.00 H new ATOM 0 HB3 ASN A 6 9.983 23.605 20.969 1.00 0.00 H new ATOM 0 HD21 ASN A 6 8.151 20.643 18.749 1.00 0.00 H new ATOM 0 HD22 ASN A 6 8.195 20.543 20.513 1.00 0.00 H new ATOM 75 N LEU A 7 12.498 20.632 19.901 1.00 0.00 N ATOM 76 CA LEU A 7 13.626 20.573 18.960 1.00 0.00 C ATOM 77 C LEU A 7 13.397 21.468 17.746 1.00 0.00 C ATOM 78 O LEU A 7 14.274 22.270 17.449 1.00 0.00 O ATOM 79 CB LEU A 7 13.947 19.128 18.546 1.00 0.00 C ATOM 80 CG LEU A 7 15.180 18.999 17.620 1.00 0.00 C ATOM 81 CD1 LEU A 7 15.805 17.618 17.853 1.00 0.00 C ATOM 82 CD2 LEU A 7 14.866 19.083 16.123 1.00 0.00 C ATOM 0 H LEU A 7 12.035 19.737 20.061 1.00 0.00 H new ATOM 0 HA LEU A 7 14.500 20.959 19.484 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.115 18.532 19.443 1.00 0.00 H new ATOM 0 HB3 LEU A 7 13.079 18.704 18.040 1.00 0.00 H new ATOM 0 HG LEU A 7 15.832 19.836 17.869 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.678 17.501 17.211 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.107 17.527 18.896 1.00 0.00 H new ATOM 0 HD13 LEU A 7 15.075 16.844 17.617 1.00 0.00 H new ATOM 0 HD21 LEU A 7 15.789 18.983 15.552 1.00 0.00 H new ATOM 0 HD22 LEU A 7 14.181 18.281 15.849 1.00 0.00 H new ATOM 0 HD23 LEU A 7 14.405 20.045 15.901 1.00 0.00 H new ATOM 94 N ARG A 8 12.231 21.383 17.095 1.00 0.00 N ATOM 95 CA ARG A 8 11.876 22.198 15.916 1.00 0.00 C ATOM 96 C ARG A 8 12.050 23.695 16.190 1.00 0.00 C ATOM 97 O ARG A 8 12.588 24.416 15.354 1.00 0.00 O ATOM 98 CB ARG A 8 10.444 21.818 15.492 1.00 0.00 C ATOM 99 CG ARG A 8 9.967 22.315 14.122 1.00 0.00 C ATOM 100 CD ARG A 8 9.729 23.830 14.065 1.00 0.00 C ATOM 101 NE ARG A 8 8.677 24.168 13.095 1.00 0.00 N ATOM 102 CZ ARG A 8 8.807 24.351 11.796 1.00 0.00 C ATOM 103 NH1 ARG A 8 9.923 24.212 11.144 1.00 0.00 N ATOM 104 NH2 ARG A 8 7.773 24.694 11.096 1.00 0.00 N ATOM 0 H ARG A 8 11.492 20.737 17.373 1.00 0.00 H new ATOM 0 HA ARG A 8 12.554 21.987 15.089 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.365 20.731 15.504 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.756 22.196 16.248 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.707 22.044 13.369 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.042 21.801 13.860 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.446 24.194 15.053 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.655 24.336 13.792 1.00 0.00 H new ATOM 0 HE ARG A 8 7.735 24.273 13.472 1.00 0.00 H new ATOM 0 HH11 ARG A 8 10.773 23.944 11.640 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.948 24.370 10.137 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.869 24.820 11.550 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.863 24.838 10.090 1.00 0.00 H new ATOM 118 N ARG A 9 11.668 24.158 17.382 1.00 0.00 N ATOM 119 CA ARG A 9 11.789 25.565 17.785 1.00 0.00 C ATOM 120 C ARG A 9 13.215 25.987 18.141 1.00 0.00 C ATOM 121 O ARG A 9 13.581 27.126 17.846 1.00 0.00 O ATOM 122 CB ARG A 9 10.783 25.851 18.905 1.00 0.00 C ATOM 123 CG ARG A 9 10.390 27.331 18.912 1.00 0.00 C ATOM 124 CD ARG A 9 9.155 27.557 19.784 1.00 0.00 C ATOM 125 NE ARG A 9 9.486 27.773 21.204 1.00 0.00 N ATOM 126 CZ ARG A 9 9.545 28.943 21.811 1.00 0.00 C ATOM 127 NH1 ARG A 9 9.502 30.070 21.161 1.00 0.00 N ATOM 128 NH2 ARG A 9 9.629 28.987 23.107 1.00 0.00 N ATOM 0 H ARG A 9 11.262 23.563 18.104 1.00 0.00 H new ATOM 0 HA ARG A 9 11.547 26.185 16.922 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.895 25.234 18.769 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.216 25.580 19.868 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.220 27.931 19.285 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.189 27.664 17.894 1.00 0.00 H new ATOM 0 HD2 ARG A 9 8.605 28.420 19.409 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.493 26.695 19.698 1.00 0.00 H new ATOM 0 HE ARG A 9 9.687 26.946 21.766 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.420 30.070 20.144 1.00 0.00 H new ATOM 0 HH12 ARG A 9 9.550 30.954 21.668 1.00 0.00 H new ATOM 0 HH21 ARG A 9 9.649 28.122 23.646 1.00 0.00 H new ATOM 0 HH22 ARG A 9 9.675 29.887 23.585 1.00 0.00 H new ATOM 142 N CYS A 10 14.042 25.077 18.673 1.00 0.00 N ATOM 143 CA CYS A 10 15.482 25.323 18.813 1.00 0.00 C ATOM 144 C CYS A 10 16.209 25.267 17.457 1.00 0.00 C ATOM 145 O CYS A 10 17.183 25.992 17.244 1.00 0.00 O ATOM 146 CB CYS A 10 16.115 24.325 19.793 1.00 0.00 C ATOM 147 SG CYS A 10 17.792 24.860 20.269 1.00 0.00 S ATOM 0 H CYS A 10 13.738 24.165 19.013 1.00 0.00 H new ATOM 0 HA CYS A 10 15.596 26.331 19.212 1.00 0.00 H new ATOM 0 HB2 CYS A 10 15.491 24.236 20.682 1.00 0.00 H new ATOM 0 HB3 CYS A 10 16.160 23.337 19.335 1.00 0.00 H new ATOM 152 N GLU A 11 15.713 24.442 16.523 1.00 0.00 N ATOM 153 CA GLU A 11 16.327 24.164 15.222 1.00 0.00 C ATOM 154 C GLU A 11 16.679 25.445 14.470 1.00 0.00 C ATOM 155 O GLU A 11 17.728 25.542 13.850 1.00 0.00 O ATOM 156 CB GLU A 11 15.420 23.272 14.347 1.00 0.00 C ATOM 157 CG GLU A 11 16.218 22.330 13.439 1.00 0.00 C ATOM 158 CD GLU A 11 15.530 22.092 12.083 1.00 0.00 C ATOM 159 OE1 GLU A 11 14.621 21.233 11.978 1.00 0.00 O ATOM 160 OE2 GLU A 11 15.902 22.743 11.079 1.00 0.00 O ATOM 0 H GLU A 11 14.840 23.932 16.661 1.00 0.00 H new ATOM 0 HA GLU A 11 17.253 23.626 15.426 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.766 22.683 14.990 1.00 0.00 H new ATOM 0 HB3 GLU A 11 14.778 23.904 13.734 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.210 22.748 13.270 1.00 0.00 H new ATOM 0 HG3 GLU A 11 16.356 21.374 13.945 1.00 0.00 H new ATOM 167 N LEU A 12 15.811 26.444 14.590 1.00 0.00 N ATOM 168 CA LEU A 12 15.858 27.723 13.897 1.00 0.00 C ATOM 169 C LEU A 12 16.743 28.760 14.597 1.00 0.00 C ATOM 170 O LEU A 12 17.429 29.533 13.927 1.00 0.00 O ATOM 171 CB LEU A 12 14.415 28.217 13.848 1.00 0.00 C ATOM 172 CG LEU A 12 13.469 27.269 13.098 1.00 0.00 C ATOM 173 CD1 LEU A 12 12.032 27.761 13.280 1.00 0.00 C ATOM 174 CD2 LEU A 12 13.733 27.181 11.599 1.00 0.00 C ATOM 0 H LEU A 12 15.006 26.376 15.213 1.00 0.00 H new ATOM 0 HA LEU A 12 16.297 27.590 12.908 1.00 0.00 H new ATOM 0 HB2 LEU A 12 14.050 28.351 14.866 1.00 0.00 H new ATOM 0 HB3 LEU A 12 14.390 29.196 13.369 1.00 0.00 H new ATOM 0 HG LEU A 12 13.637 26.278 13.520 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.350 27.095 12.751 1.00 0.00 H new ATOM 0 HD12 LEU A 12 11.782 27.769 14.341 1.00 0.00 H new ATOM 0 HD13 LEU A 12 11.939 28.770 12.878 1.00 0.00 H new ATOM 0 HD21 LEU A 12 13.022 26.491 11.144 1.00 0.00 H new ATOM 0 HD22 LEU A 12 13.618 28.168 11.151 1.00 0.00 H new ATOM 0 HD23 LEU A 12 14.748 26.821 11.429 1.00 0.00 H new ATOM 186 N SER A 13 16.780 28.759 15.931 1.00 0.00 N ATOM 187 CA SER A 13 17.638 29.662 16.720 1.00 0.00 C ATOM 188 C SER A 13 19.117 29.340 16.502 1.00 0.00 C ATOM 189 O SER A 13 19.962 30.236 16.478 1.00 0.00 O ATOM 190 CB SER A 13 17.306 29.547 18.209 1.00 0.00 C ATOM 191 OG SER A 13 15.903 29.564 18.415 1.00 0.00 O ATOM 0 H SER A 13 16.215 28.131 16.502 1.00 0.00 H new ATOM 0 HA SER A 13 17.447 30.681 16.384 1.00 0.00 H new ATOM 0 HB2 SER A 13 17.726 28.624 18.610 1.00 0.00 H new ATOM 0 HB3 SER A 13 17.768 30.370 18.754 1.00 0.00 H new ATOM 0 HG SER A 13 15.712 29.488 19.373 1.00 0.00 H new ATOM 197 N CYS A 14 19.399 28.060 16.257 1.00 0.00 N ATOM 198 CA CYS A 14 20.687 27.546 15.816 1.00 0.00 C ATOM 199 C CYS A 14 21.043 27.880 14.358 1.00 0.00 C ATOM 200 O CYS A 14 22.223 27.904 14.008 1.00 0.00 O ATOM 201 CB CYS A 14 20.643 26.037 15.993 1.00 0.00 C ATOM 202 SG CYS A 14 20.691 25.446 17.708 1.00 0.00 S ATOM 0 H CYS A 14 18.702 27.324 16.367 1.00 0.00 H new ATOM 0 HA CYS A 14 21.461 28.025 16.416 1.00 0.00 H new ATOM 0 HB2 CYS A 14 19.734 25.661 15.523 1.00 0.00 H new ATOM 0 HB3 CYS A 14 21.484 25.601 15.454 1.00 0.00 H new ATOM 207 N ARG A 15 20.080 28.176 13.478 1.00 0.00 N ATOM 208 CA ARG A 15 20.412 28.424 12.060 1.00 0.00 C ATOM 209 C ARG A 15 20.912 29.829 11.755 1.00 0.00 C ATOM 210 O ARG A 15 21.625 30.016 10.771 1.00 0.00 O ATOM 211 CB ARG A 15 19.186 28.113 11.239 1.00 0.00 C ATOM 212 CG ARG A 15 19.048 26.597 11.062 1.00 0.00 C ATOM 213 CD ARG A 15 17.756 26.240 10.334 1.00 0.00 C ATOM 214 NE ARG A 15 17.626 24.788 10.136 1.00 0.00 N ATOM 215 CZ ARG A 15 18.148 24.060 9.171 1.00 0.00 C ATOM 216 NH1 ARG A 15 18.951 24.533 8.266 1.00 0.00 N ATOM 217 NH2 ARG A 15 17.838 22.805 9.099 1.00 0.00 N ATOM 0 H ARG A 15 19.089 28.250 13.708 1.00 0.00 H new ATOM 0 HA ARG A 15 21.250 27.775 11.806 1.00 0.00 H new ATOM 0 HB2 ARG A 15 18.298 28.513 11.729 1.00 0.00 H new ATOM 0 HB3 ARG A 15 19.258 28.597 10.265 1.00 0.00 H new ATOM 0 HG2 ARG A 15 19.901 26.215 10.502 1.00 0.00 H new ATOM 0 HG3 ARG A 15 19.064 26.112 12.038 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.903 26.607 10.905 1.00 0.00 H new ATOM 0 HD3 ARG A 15 17.732 26.743 9.367 1.00 0.00 H new ATOM 0 HE ARG A 15 17.067 24.287 10.826 1.00 0.00 H new ATOM 0 HH11 ARG A 15 19.209 25.520 8.279 1.00 0.00 H new ATOM 0 HH12 ARG A 15 19.323 23.918 7.543 1.00 0.00 H new ATOM 0 HH21 ARG A 15 17.200 22.397 9.782 1.00 0.00 H new ATOM 0 HH22 ARG A 15 18.232 22.224 8.359 1.00 0.00 H new ATOM 231 N SER A 16 20.670 30.780 12.657 1.00 0.00 N ATOM 232 CA SER A 16 21.384 32.067 12.762 1.00 0.00 C ATOM 233 C SER A 16 22.916 31.935 12.785 1.00 0.00 C ATOM 234 O SER A 16 23.631 32.930 12.698 1.00 0.00 O ATOM 235 CB SER A 16 21.007 32.696 14.104 1.00 0.00 C ATOM 236 OG SER A 16 19.612 32.907 14.217 1.00 0.00 O ATOM 0 H SER A 16 19.944 30.678 13.366 1.00 0.00 H new ATOM 0 HA SER A 16 21.100 32.650 11.886 1.00 0.00 H new ATOM 0 HB2 SER A 16 21.343 32.049 14.915 1.00 0.00 H new ATOM 0 HB3 SER A 16 21.528 33.647 14.218 1.00 0.00 H new ATOM 0 HG SER A 16 19.411 33.308 15.088 1.00 0.00 H new ATOM 242 N LEU A 17 23.411 30.709 12.975 1.00 0.00 N ATOM 243 CA LEU A 17 24.794 30.331 13.246 1.00 0.00 C ATOM 244 C LEU A 17 25.396 29.487 12.103 1.00 0.00 C ATOM 245 O LEU A 17 26.568 29.112 12.149 1.00 0.00 O ATOM 246 CB LEU A 17 24.803 29.535 14.570 1.00 0.00 C ATOM 247 CG LEU A 17 23.760 29.933 15.643 1.00 0.00 C ATOM 248 CD1 LEU A 17 23.885 28.985 16.837 1.00 0.00 C ATOM 249 CD2 LEU A 17 24.018 31.340 16.184 1.00 0.00 C ATOM 0 H LEU A 17 22.802 29.891 12.940 1.00 0.00 H new ATOM 0 HA LEU A 17 25.410 31.227 13.323 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.657 28.481 14.332 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.795 29.627 15.013 1.00 0.00 H new ATOM 0 HG LEU A 17 22.777 29.887 15.174 1.00 0.00 H new ATOM 0 HD11 LEU A 17 23.153 29.259 17.597 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.702 27.962 16.510 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.889 29.058 17.256 1.00 0.00 H new ATOM 0 HD21 LEU A 17 23.266 31.585 16.935 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.009 31.380 16.636 1.00 0.00 H new ATOM 0 HD23 LEU A 17 23.963 32.060 15.367 1.00 0.00 H new ATOM 261 N GLY A 18 24.583 29.126 11.101 1.00 0.00 N ATOM 262 CA GLY A 18 24.922 28.117 10.094 1.00 0.00 C ATOM 263 C GLY A 18 24.866 26.673 10.619 1.00 0.00 C ATOM 264 O GLY A 18 25.647 25.831 10.173 1.00 0.00 O ATOM 0 H GLY A 18 23.658 29.534 10.967 1.00 0.00 H new ATOM 0 HA2 GLY A 18 24.238 28.214 9.251 1.00 0.00 H new ATOM 0 HA3 GLY A 18 25.924 28.317 9.715 1.00 0.00 H new ATOM 268 N LEU A 19 23.983 26.380 11.584 1.00 0.00 N ATOM 269 CA LEU A 19 23.864 25.092 12.285 1.00 0.00 C ATOM 270 C LEU A 19 22.403 24.629 12.378 1.00 0.00 C ATOM 271 O LEU A 19 21.485 25.435 12.450 1.00 0.00 O ATOM 272 CB LEU A 19 24.432 25.232 13.717 1.00 0.00 C ATOM 273 CG LEU A 19 25.858 25.794 13.852 1.00 0.00 C ATOM 274 CD1 LEU A 19 26.231 26.008 15.319 1.00 0.00 C ATOM 275 CD2 LEU A 19 26.889 24.825 13.278 1.00 0.00 C ATOM 0 H LEU A 19 23.302 27.064 11.912 1.00 0.00 H new ATOM 0 HA LEU A 19 24.426 24.351 11.716 1.00 0.00 H new ATOM 0 HB2 LEU A 19 23.760 25.874 14.287 1.00 0.00 H new ATOM 0 HB3 LEU A 19 24.409 24.249 14.188 1.00 0.00 H new ATOM 0 HG LEU A 19 25.866 26.738 13.307 1.00 0.00 H new ATOM 0 HD11 LEU A 19 27.244 26.406 15.383 1.00 0.00 H new ATOM 0 HD12 LEU A 19 25.535 26.714 15.772 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.181 25.057 15.850 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.887 25.249 13.387 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.836 23.878 13.815 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.681 24.656 12.222 1.00 0.00 H new ATOM 287 N LEU A 20 22.200 23.321 12.473 1.00 0.00 N ATOM 288 CA LEU A 20 20.961 22.707 12.953 1.00 0.00 C ATOM 289 C LEU A 20 20.816 22.945 14.458 1.00 0.00 C ATOM 290 O LEU A 20 21.821 23.170 15.117 1.00 0.00 O ATOM 291 CB LEU A 20 21.080 21.205 12.670 1.00 0.00 C ATOM 292 CG LEU A 20 19.827 20.368 12.969 1.00 0.00 C ATOM 293 CD1 LEU A 20 18.745 20.585 11.910 1.00 0.00 C ATOM 294 CD2 LEU A 20 20.147 18.879 13.035 1.00 0.00 C ATOM 0 H LEU A 20 22.910 22.636 12.212 1.00 0.00 H new ATOM 0 HA LEU A 20 20.088 23.133 12.458 1.00 0.00 H new ATOM 0 HB2 LEU A 20 21.341 21.072 11.620 1.00 0.00 H new ATOM 0 HB3 LEU A 20 21.908 20.808 13.257 1.00 0.00 H new ATOM 0 HG LEU A 20 19.461 20.702 13.940 1.00 0.00 H new ATOM 0 HD11 LEU A 20 17.872 19.978 12.152 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.461 21.637 11.890 1.00 0.00 H new ATOM 0 HD13 LEU A 20 19.129 20.294 10.932 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.236 18.320 13.248 1.00 0.00 H new ATOM 0 HD22 LEU A 20 20.558 18.552 12.080 1.00 0.00 H new ATOM 0 HD23 LEU A 20 20.877 18.698 13.824 1.00 0.00 H new ATOM 306 N GLY A 21 19.618 22.795 15.023 1.00 0.00 N ATOM 307 CA GLY A 21 19.410 22.639 16.472 1.00 0.00 C ATOM 308 C GLY A 21 18.815 21.278 16.836 1.00 0.00 C ATOM 309 O GLY A 21 17.903 20.802 16.166 1.00 0.00 O ATOM 0 H GLY A 21 18.751 22.778 14.485 1.00 0.00 H new ATOM 0 HA2 GLY A 21 20.362 22.765 16.988 1.00 0.00 H new ATOM 0 HA3 GLY A 21 18.748 23.428 16.828 1.00 0.00 H new ATOM 313 N LYS A 22 19.326 20.661 17.908 1.00 0.00 N ATOM 314 CA LYS A 22 18.899 19.367 18.452 1.00 0.00 C ATOM 315 C LYS A 22 18.692 19.440 19.965 1.00 0.00 C ATOM 316 O LYS A 22 19.642 19.363 20.745 1.00 0.00 O ATOM 317 CB LYS A 22 19.892 18.254 18.085 1.00 0.00 C ATOM 318 CG LYS A 22 19.864 17.914 16.588 1.00 0.00 C ATOM 319 CD LYS A 22 20.493 16.534 16.362 1.00 0.00 C ATOM 320 CE LYS A 22 20.471 16.136 14.886 1.00 0.00 C ATOM 321 NZ LYS A 22 20.728 14.691 14.733 1.00 0.00 N ATOM 0 H LYS A 22 20.088 21.072 18.447 1.00 0.00 H new ATOM 0 HA LYS A 22 17.939 19.122 17.997 1.00 0.00 H new ATOM 0 HB2 LYS A 22 20.899 18.562 18.366 1.00 0.00 H new ATOM 0 HB3 LYS A 22 19.660 17.359 18.662 1.00 0.00 H new ATOM 0 HG2 LYS A 22 18.837 17.921 16.222 1.00 0.00 H new ATOM 0 HG3 LYS A 22 20.409 18.670 16.023 1.00 0.00 H new ATOM 0 HD2 LYS A 22 21.522 16.540 16.722 1.00 0.00 H new ATOM 0 HD3 LYS A 22 19.955 15.789 16.948 1.00 0.00 H new ATOM 0 HE2 LYS A 22 19.504 16.387 14.451 1.00 0.00 H new ATOM 0 HE3 LYS A 22 21.223 16.704 14.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 20.709 14.440 13.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 21.661 14.460 15.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 19.995 14.153 15.237 1.00 0.00 H new ATOM 335 N CYS A 23 17.427 19.549 20.367 1.00 0.00 N ATOM 336 CA CYS A 23 16.979 19.536 21.760 1.00 0.00 C ATOM 337 C CYS A 23 16.085 18.310 22.026 1.00 0.00 C ATOM 338 O CYS A 23 14.859 18.409 22.086 1.00 0.00 O ATOM 339 CB CYS A 23 16.290 20.867 22.066 1.00 0.00 C ATOM 340 SG CYS A 23 16.058 21.159 23.840 1.00 0.00 S ATOM 0 H CYS A 23 16.656 19.653 19.707 1.00 0.00 H new ATOM 0 HA CYS A 23 17.827 19.439 22.438 1.00 0.00 H new ATOM 0 HB2 CYS A 23 16.881 21.680 21.645 1.00 0.00 H new ATOM 0 HB3 CYS A 23 15.319 20.889 21.571 1.00 0.00 H new ATOM 345 N ILE A 24 16.711 17.136 22.109 1.00 0.00 N ATOM 346 CA ILE A 24 16.070 15.813 22.184 1.00 0.00 C ATOM 347 C ILE A 24 15.677 15.472 23.634 1.00 0.00 C ATOM 348 O ILE A 24 14.559 15.018 23.900 1.00 0.00 O ATOM 349 CB ILE A 24 17.040 14.746 21.608 1.00 0.00 C ATOM 350 CG1 ILE A 24 17.529 15.117 20.183 1.00 0.00 C ATOM 351 CG2 ILE A 24 16.372 13.358 21.611 1.00 0.00 C ATOM 352 CD1 ILE A 24 18.539 14.133 19.578 1.00 0.00 C ATOM 0 H ILE A 24 17.729 17.073 22.127 1.00 0.00 H new ATOM 0 HA ILE A 24 15.154 15.824 21.593 1.00 0.00 H new ATOM 0 HB ILE A 24 17.918 14.716 22.253 1.00 0.00 H new ATOM 0 HG12 ILE A 24 16.665 15.182 19.522 1.00 0.00 H new ATOM 0 HG13 ILE A 24 17.982 16.108 20.215 1.00 0.00 H new ATOM 0 HG21 ILE A 24 17.064 12.620 21.204 1.00 0.00 H new ATOM 0 HG22 ILE A 24 16.108 13.084 22.632 1.00 0.00 H new ATOM 0 HG23 ILE A 24 15.471 13.387 20.998 1.00 0.00 H new ATOM 0 HD11 ILE A 24 18.825 14.471 18.582 1.00 0.00 H new ATOM 0 HD12 ILE A 24 19.424 14.084 20.213 1.00 0.00 H new ATOM 0 HD13 ILE A 24 18.087 13.144 19.509 1.00 0.00 H new ATOM 364 N GLY A 25 16.595 15.713 24.572 1.00 0.00 N ATOM 365 CA GLY A 25 16.465 15.458 26.010 1.00 0.00 C ATOM 366 C GLY A 25 16.415 16.747 26.834 1.00 0.00 C ATOM 367 O GLY A 25 17.131 16.874 27.828 1.00 0.00 O ATOM 0 H GLY A 25 17.502 16.115 24.336 1.00 0.00 H new ATOM 0 HA2 GLY A 25 15.559 14.879 26.192 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.305 14.849 26.345 1.00 0.00 H new ATOM 371 N GLU A 26 15.619 17.719 26.378 1.00 0.00 N ATOM 372 CA GLU A 26 15.359 19.031 27.000 1.00 0.00 C ATOM 373 C GLU A 26 16.574 19.957 27.213 1.00 0.00 C ATOM 374 O GLU A 26 16.522 20.877 28.031 1.00 0.00 O ATOM 375 CB GLU A 26 14.461 18.915 28.238 1.00 0.00 C ATOM 376 CG GLU A 26 13.131 18.228 27.944 1.00 0.00 C ATOM 377 CD GLU A 26 12.334 18.044 29.235 1.00 0.00 C ATOM 378 OE1 GLU A 26 11.927 19.058 29.850 1.00 0.00 O ATOM 379 OE2 GLU A 26 12.079 16.877 29.621 1.00 0.00 O ATOM 0 H GLU A 26 15.102 17.607 25.506 1.00 0.00 H new ATOM 0 HA GLU A 26 14.803 19.567 26.231 1.00 0.00 H new ATOM 0 HB2 GLU A 26 14.989 18.358 29.012 1.00 0.00 H new ATOM 0 HB3 GLU A 26 14.269 19.911 28.636 1.00 0.00 H new ATOM 0 HG2 GLU A 26 12.555 18.823 27.235 1.00 0.00 H new ATOM 0 HG3 GLU A 26 13.309 17.259 27.477 1.00 0.00 H new ATOM 386 N GLU A 27 17.655 19.735 26.465 1.00 0.00 N ATOM 387 CA GLU A 27 18.834 20.610 26.403 1.00 0.00 C ATOM 388 C GLU A 27 19.408 20.624 24.976 1.00 0.00 C ATOM 389 O GLU A 27 19.441 19.583 24.316 1.00 0.00 O ATOM 390 CB GLU A 27 19.853 20.190 27.472 1.00 0.00 C ATOM 391 CG GLU A 27 20.324 18.731 27.392 1.00 0.00 C ATOM 392 CD GLU A 27 21.049 18.319 28.677 1.00 0.00 C ATOM 393 OE1 GLU A 27 20.409 18.279 29.761 1.00 0.00 O ATOM 394 OE2 GLU A 27 22.263 18.006 28.605 1.00 0.00 O ATOM 0 H GLU A 27 17.740 18.915 25.864 1.00 0.00 H new ATOM 0 HA GLU A 27 18.553 21.639 26.629 1.00 0.00 H new ATOM 0 HB2 GLU A 27 20.724 20.841 27.395 1.00 0.00 H new ATOM 0 HB3 GLU A 27 19.414 20.359 28.455 1.00 0.00 H new ATOM 0 HG2 GLU A 27 19.468 18.077 27.227 1.00 0.00 H new ATOM 0 HG3 GLU A 27 20.990 18.606 26.538 1.00 0.00 H new ATOM 401 N CYS A 28 19.779 21.800 24.450 1.00 0.00 N ATOM 402 CA CYS A 28 19.935 22.003 22.999 1.00 0.00 C ATOM 403 C CYS A 28 21.390 22.160 22.533 1.00 0.00 C ATOM 404 O CYS A 28 22.049 23.175 22.788 1.00 0.00 O ATOM 405 CB CYS A 28 19.059 23.169 22.511 1.00 0.00 C ATOM 406 SG CYS A 28 18.889 23.195 20.701 1.00 0.00 S ATOM 0 H CYS A 28 19.978 22.630 25.009 1.00 0.00 H new ATOM 0 HA CYS A 28 19.588 21.080 22.534 1.00 0.00 H new ATOM 0 HB2 CYS A 28 18.071 23.093 22.965 1.00 0.00 H new ATOM 0 HB3 CYS A 28 19.492 24.111 22.846 1.00 0.00 H new ATOM 411 N LYS A 29 21.861 21.185 21.752 1.00 0.00 N ATOM 412 CA LYS A 29 23.035 21.279 20.878 1.00 0.00 C ATOM 413 C LYS A 29 22.670 22.040 19.596 1.00 0.00 C ATOM 414 O LYS A 29 21.589 21.794 19.063 1.00 0.00 O ATOM 415 CB LYS A 29 23.457 19.826 20.577 1.00 0.00 C ATOM 416 CG LYS A 29 24.891 19.715 20.062 1.00 0.00 C ATOM 417 CD LYS A 29 25.258 18.248 19.794 1.00 0.00 C ATOM 418 CE LYS A 29 26.780 18.149 19.864 1.00 0.00 C ATOM 419 NZ LYS A 29 27.290 16.756 19.822 1.00 0.00 N ATOM 0 H LYS A 29 21.416 20.268 21.709 1.00 0.00 H new ATOM 0 HA LYS A 29 23.855 21.826 21.344 1.00 0.00 H new ATOM 0 HB2 LYS A 29 23.355 19.229 21.483 1.00 0.00 H new ATOM 0 HB3 LYS A 29 22.778 19.402 19.838 1.00 0.00 H new ATOM 0 HG2 LYS A 29 25.000 20.296 19.146 1.00 0.00 H new ATOM 0 HG3 LYS A 29 25.579 20.140 20.793 1.00 0.00 H new ATOM 0 HD2 LYS A 29 24.795 17.593 20.532 1.00 0.00 H new ATOM 0 HD3 LYS A 29 24.896 17.932 18.816 1.00 0.00 H new ATOM 0 HE2 LYS A 29 27.210 18.709 19.034 1.00 0.00 H new ATOM 0 HE3 LYS A 29 27.124 18.625 20.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 28.329 16.765 19.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 26.908 16.222 20.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 26.991 16.304 18.935 1.00 0.00 H new ATOM 433 N CYS A 30 23.560 22.864 19.039 1.00 0.00 N ATOM 434 CA CYS A 30 23.497 23.180 17.602 1.00 0.00 C ATOM 435 C CYS A 30 24.591 22.399 16.866 1.00 0.00 C ATOM 436 O CYS A 30 25.670 22.170 17.413 1.00 0.00 O ATOM 437 CB CYS A 30 23.574 24.685 17.281 1.00 0.00 C ATOM 438 SG CYS A 30 22.596 25.820 18.296 1.00 0.00 S ATOM 0 H CYS A 30 24.320 23.319 19.545 1.00 0.00 H new ATOM 0 HA CYS A 30 22.512 22.872 17.251 1.00 0.00 H new ATOM 0 HB2 CYS A 30 24.618 24.989 17.352 1.00 0.00 H new ATOM 0 HB3 CYS A 30 23.272 24.821 16.242 1.00 0.00 H new ATOM 443 N VAL A 31 24.302 21.947 15.647 1.00 0.00 N ATOM 444 CA VAL A 31 25.039 20.862 14.992 1.00 0.00 C ATOM 445 C VAL A 31 25.359 21.214 13.527 1.00 0.00 C ATOM 446 O VAL A 31 24.460 21.688 12.829 1.00 0.00 O ATOM 447 CB VAL A 31 24.236 19.543 15.071 1.00 0.00 C ATOM 448 CG1 VAL A 31 25.223 18.370 15.141 1.00 0.00 C ATOM 449 CG2 VAL A 31 23.302 19.409 16.287 1.00 0.00 C ATOM 0 H VAL A 31 23.544 22.325 15.079 1.00 0.00 H new ATOM 0 HA VAL A 31 25.984 20.728 15.518 1.00 0.00 H new ATOM 0 HB VAL A 31 23.606 19.541 14.181 1.00 0.00 H new ATOM 0 HG11 VAL A 31 24.670 17.432 15.197 1.00 0.00 H new ATOM 0 HG12 VAL A 31 25.850 18.369 14.250 1.00 0.00 H new ATOM 0 HG13 VAL A 31 25.851 18.475 16.026 1.00 0.00 H new ATOM 0 HG21 VAL A 31 22.787 18.449 16.246 1.00 0.00 H new ATOM 0 HG22 VAL A 31 23.888 19.468 17.204 1.00 0.00 H new ATOM 0 HG23 VAL A 31 22.569 20.215 16.273 1.00 0.00 H new ATOM 459 N PRO A 32 26.590 21.011 13.012 1.00 0.00 N ATOM 460 CA PRO A 32 26.931 21.319 11.617 1.00 0.00 C ATOM 461 C PRO A 32 26.227 20.398 10.606 1.00 0.00 C ATOM 462 O PRO A 32 26.726 19.314 10.288 1.00 0.00 O ATOM 463 CB PRO A 32 28.465 21.227 11.541 1.00 0.00 C ATOM 464 CG PRO A 32 28.914 21.456 12.981 1.00 0.00 C ATOM 465 CD PRO A 32 27.809 20.778 13.776 1.00 0.00 C ATOM 0 HA PRO A 32 26.580 22.313 11.339 1.00 0.00 H new ATOM 0 HB2 PRO A 32 28.790 20.255 11.170 1.00 0.00 H new ATOM 0 HB3 PRO A 32 28.878 21.979 10.869 1.00 0.00 H new ATOM 0 HG2 PRO A 32 29.889 21.011 13.179 1.00 0.00 H new ATOM 0 HG3 PRO A 32 28.994 22.517 13.218 1.00 0.00 H new ATOM 0 HD2 PRO A 32 28.004 19.712 13.891 1.00 0.00 H new ATOM 0 HD3 PRO A 32 27.731 21.198 14.779 1.00 0.00 H new ATOM 473 N TYR A 33 25.058 20.805 10.093 1.00 0.00 N ATOM 474 CA TYR A 33 24.273 20.010 9.130 1.00 0.00 C ATOM 475 C TYR A 33 25.072 19.621 7.889 1.00 0.00 C ATOM 476 O TYR A 33 25.057 18.422 7.526 1.00 0.00 O ATOM 477 CB TYR A 33 22.988 20.747 8.727 1.00 0.00 C ATOM 478 CG TYR A 33 21.878 19.787 8.344 1.00 0.00 C ATOM 479 CD1 TYR A 33 21.129 19.208 9.376 1.00 0.00 C ATOM 480 CD2 TYR A 33 21.620 19.433 7.003 1.00 0.00 C ATOM 481 CE1 TYR A 33 20.086 18.304 9.094 1.00 0.00 C ATOM 482 CE2 TYR A 33 20.594 18.505 6.710 1.00 0.00 C ATOM 483 CZ TYR A 33 19.811 17.953 7.753 1.00 0.00 C ATOM 484 OH TYR A 33 18.813 17.066 7.503 1.00 0.00 O ATOM 485 OXT TYR A 33 25.686 20.525 7.270 1.00 0.00 O ATOM 0 H TYR A 33 24.626 21.697 10.333 1.00 0.00 H new ATOM 0 HA TYR A 33 24.008 19.085 9.642 1.00 0.00 H new ATOM 0 HB2 TYR A 33 22.655 21.374 9.554 1.00 0.00 H new ATOM 0 HB3 TYR A 33 23.199 21.411 7.888 1.00 0.00 H new ATOM 0 HD1 TYR A 33 21.354 19.458 10.402 1.00 0.00 H new ATOM 0 HD2 TYR A 33 22.203 19.868 6.205 1.00 0.00 H new ATOM 0 HE1 TYR A 33 19.500 17.882 9.897 1.00 0.00 H new ATOM 0 HE2 TYR A 33 20.407 18.216 5.686 1.00 0.00 H new ATOM 0 HH TYR A 33 18.738 16.922 6.537 1.00 0.00 H new TER 495 TYR A 33