USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 227 hydrogens (12 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 8 DPR H : A 8 DPR N : A 7 VAL C :(H bumps) USER MOD NoAdj-H: A 23 DAL H2 : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD NoAdj-H: A 23 DAL H : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD Single : A 1 SER N :NH3+ -135:sc= -0.1 (180deg=-0.276) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.175 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0852 USER MOD Single : A 19 THR OG1 : rot 160:sc= -0.138 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 22.185 20.402 -10.447 1.00 0.00 N ATOM 2 CA SER A 1 22.073 19.074 -9.797 1.00 0.00 C ATOM 3 C SER A 1 23.328 18.160 -9.930 1.00 0.00 C ATOM 4 O SER A 1 23.751 17.628 -8.897 1.00 0.00 O ATOM 5 CB SER A 1 20.757 18.404 -10.237 1.00 0.00 C ATOM 6 OG SER A 1 20.566 17.188 -9.528 1.00 0.00 O ATOM 0 H1 SER A 1 21.825 21.135 -9.803 1.00 0.00 H new ATOM 0 H2 SER A 1 23.182 20.596 -10.670 1.00 0.00 H new ATOM 0 H3 SER A 1 21.627 20.407 -11.324 1.00 0.00 H new ATOM 0 HA SER A 1 22.037 19.241 -8.721 1.00 0.00 H new ATOM 0 HB2 SER A 1 19.919 19.076 -10.053 1.00 0.00 H new ATOM 0 HB3 SER A 1 20.780 18.209 -11.309 1.00 0.00 H new ATOM 0 HG SER A 1 19.726 16.771 -9.814 1.00 0.00 H new ATOM 14 N LYS A 2 23.903 17.971 -11.147 1.00 0.00 N ATOM 15 CA LYS A 2 25.145 17.183 -11.377 1.00 0.00 C ATOM 16 C LYS A 2 25.844 17.912 -12.555 1.00 0.00 C ATOM 17 O LYS A 2 25.456 17.749 -13.720 1.00 0.00 O ATOM 18 CB LYS A 2 24.885 15.669 -11.681 1.00 0.00 C ATOM 19 CG LYS A 2 24.407 14.744 -10.528 1.00 0.00 C ATOM 20 CD LYS A 2 25.498 14.218 -9.558 1.00 0.00 C ATOM 21 CE LYS A 2 25.008 13.304 -8.416 1.00 0.00 C ATOM 22 NZ LYS A 2 24.755 11.909 -8.834 1.00 0.00 N ATOM 0 H LYS A 2 23.514 18.365 -12.004 1.00 0.00 H new ATOM 0 HA LYS A 2 25.763 17.147 -10.480 1.00 0.00 H new ATOM 0 HB2 LYS A 2 24.142 15.615 -12.476 1.00 0.00 H new ATOM 0 HB3 LYS A 2 25.809 15.249 -12.079 1.00 0.00 H new ATOM 0 HG2 LYS A 2 23.664 15.286 -9.943 1.00 0.00 H new ATOM 0 HG3 LYS A 2 23.901 13.885 -10.969 1.00 0.00 H new ATOM 0 HD2 LYS A 2 26.240 13.672 -10.140 1.00 0.00 H new ATOM 0 HD3 LYS A 2 26.007 15.075 -9.117 1.00 0.00 H new ATOM 0 HE2 LYS A 2 25.751 13.305 -7.618 1.00 0.00 H new ATOM 0 HE3 LYS A 2 24.091 13.720 -7.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 24.429 11.355 -8.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 24.025 11.895 -9.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 25.633 11.493 -9.206 1.00 0.00 H new ATOM 36 N TYR A 3 26.844 18.750 -12.212 1.00 0.00 N ATOM 37 CA TYR A 3 27.631 19.556 -13.187 1.00 0.00 C ATOM 38 C TYR A 3 28.813 18.738 -13.786 1.00 0.00 C ATOM 39 O TYR A 3 29.466 17.994 -13.048 1.00 0.00 O ATOM 40 CB TYR A 3 28.093 20.892 -12.530 1.00 0.00 C ATOM 41 CG TYR A 3 29.124 20.865 -11.367 1.00 0.00 C ATOM 42 CD1 TYR A 3 30.475 20.671 -11.638 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.721 21.020 -10.046 1.00 0.00 C ATOM 44 CE1 TYR A 3 31.396 20.618 -10.612 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.647 20.954 -9.023 1.00 0.00 C ATOM 46 CZ TYR A 3 30.983 20.758 -9.304 1.00 0.00 C ATOM 47 OH TYR A 3 31.896 20.690 -8.285 1.00 0.00 O ATOM 0 H TYR A 3 27.135 18.892 -11.245 1.00 0.00 H new ATOM 0 HA TYR A 3 26.988 19.811 -14.030 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.511 21.516 -13.320 1.00 0.00 H new ATOM 0 HB3 TYR A 3 27.201 21.399 -12.162 1.00 0.00 H new ATOM 0 HD1 TYR A 3 30.806 20.561 -12.660 1.00 0.00 H new ATOM 0 HD2 TYR A 3 27.680 21.193 -9.818 1.00 0.00 H new ATOM 0 HE1 TYR A 3 32.442 20.467 -10.834 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.323 21.056 -7.998 1.00 0.00 H new ATOM 0 HH TYR A 3 31.438 20.810 -7.427 1.00 0.00 H new ATOM 57 N GLU A 4 29.084 18.925 -15.097 1.00 0.00 N ATOM 58 CA GLU A 4 30.299 18.421 -15.795 1.00 0.00 C ATOM 59 C GLU A 4 30.726 19.642 -16.658 1.00 0.00 C ATOM 60 O GLU A 4 30.024 19.967 -17.626 1.00 0.00 O ATOM 61 CB GLU A 4 29.960 17.116 -16.577 1.00 0.00 C ATOM 62 CG GLU A 4 31.080 16.453 -17.412 1.00 0.00 C ATOM 63 CD GLU A 4 30.612 15.156 -18.065 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.220 14.178 -17.430 1.00 0.00 O ATOM 65 OE2 GLU A 4 30.680 15.215 -19.433 1.00 0.00 O ATOM 0 H GLU A 4 28.456 19.439 -15.715 1.00 0.00 H new ATOM 0 HA GLU A 4 31.125 18.109 -15.155 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.601 16.380 -15.857 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.130 17.336 -17.248 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.417 17.146 -18.183 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.937 16.248 -16.771 1.00 0.00 H new ATOM 73 N TYR A 5 31.863 20.283 -16.301 1.00 0.00 N ATOM 74 CA TYR A 5 32.413 21.443 -17.069 1.00 0.00 C ATOM 75 C TYR A 5 33.916 21.270 -17.374 1.00 0.00 C ATOM 76 O TYR A 5 34.736 21.303 -16.451 1.00 0.00 O ATOM 77 CB TYR A 5 32.103 22.804 -16.422 1.00 0.00 C ATOM 78 CG TYR A 5 32.597 23.165 -15.002 1.00 0.00 C ATOM 79 CD1 TYR A 5 31.802 22.900 -13.893 1.00 0.00 C ATOM 80 CD2 TYR A 5 33.762 23.906 -14.830 1.00 0.00 C ATOM 81 CE1 TYR A 5 32.162 23.373 -12.646 1.00 0.00 C ATOM 82 CE2 TYR A 5 34.121 24.366 -13.579 1.00 0.00 C ATOM 83 CZ TYR A 5 33.323 24.100 -12.487 1.00 0.00 C ATOM 84 OH TYR A 5 33.669 24.580 -11.252 1.00 0.00 O ATOM 0 H TYR A 5 32.422 20.023 -15.489 1.00 0.00 H new ATOM 0 HA TYR A 5 31.888 21.447 -18.024 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.492 23.568 -17.095 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.018 22.909 -16.414 1.00 0.00 H new ATOM 0 HD1 TYR A 5 30.898 22.321 -14.007 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.390 24.123 -15.681 1.00 0.00 H new ATOM 0 HE1 TYR A 5 31.532 23.173 -11.792 1.00 0.00 H new ATOM 0 HE2 TYR A 5 35.030 24.936 -13.455 1.00 0.00 H new ATOM 0 HH TYR A 5 34.516 25.069 -11.317 1.00 0.00 H new ATOM 94 N THR A 6 34.243 21.104 -18.675 1.00 0.00 N ATOM 95 CA THR A 6 35.594 20.723 -19.150 1.00 0.00 C ATOM 96 C THR A 6 36.312 22.041 -19.547 1.00 0.00 C ATOM 97 O THR A 6 36.012 22.621 -20.598 1.00 0.00 O ATOM 98 CB THR A 6 35.452 19.674 -20.303 1.00 0.00 C ATOM 99 OG1 THR A 6 34.457 18.697 -20.005 1.00 0.00 O ATOM 100 CG2 THR A 6 36.722 18.872 -20.625 1.00 0.00 C ATOM 0 H THR A 6 33.572 21.232 -19.432 1.00 0.00 H new ATOM 0 HA THR A 6 36.203 20.231 -18.392 1.00 0.00 H new ATOM 0 HB THR A 6 35.197 20.299 -21.159 1.00 0.00 H new ATOM 0 HG1 THR A 6 34.393 18.059 -20.746 1.00 0.00 H new ATOM 0 HG21 THR A 6 36.516 18.175 -21.437 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.517 19.555 -20.926 1.00 0.00 H new ATOM 0 HG23 THR A 6 37.036 18.317 -19.741 1.00 0.00 H new ATOM 108 N VAL A 7 37.241 22.485 -18.674 1.00 0.00 N ATOM 109 CA VAL A 7 38.067 23.716 -18.895 1.00 0.00 C ATOM 110 C VAL A 7 39.467 23.129 -19.333 1.00 0.00 C ATOM 111 O VAL A 7 40.101 22.615 -18.401 1.00 0.00 O ATOM 112 CB VAL A 7 38.026 24.731 -17.677 1.00 0.00 C ATOM 113 CG1 VAL A 7 39.036 25.917 -17.759 1.00 0.00 C ATOM 114 CG2 VAL A 7 36.615 25.341 -17.400 1.00 0.00 C ATOM 0 H VAL A 7 37.448 22.010 -17.795 1.00 0.00 H new ATOM 0 HA VAL A 7 37.692 24.386 -19.669 1.00 0.00 H new ATOM 0 HB VAL A 7 38.320 24.078 -16.855 1.00 0.00 H new ATOM 0 HG11 VAL A 7 38.926 26.550 -16.879 1.00 0.00 H new ATOM 0 HG12 VAL A 7 40.053 25.527 -17.800 1.00 0.00 H new ATOM 0 HG13 VAL A 7 38.836 26.504 -18.655 1.00 0.00 H new ATOM 0 HG21 VAL A 7 36.674 26.024 -16.552 1.00 0.00 H new ATOM 0 HG22 VAL A 7 36.274 25.885 -18.281 1.00 0.00 H new ATOM 0 HG23 VAL A 7 35.911 24.541 -17.173 1.00 0.00 H new HETATM 124 N DPR A 8 40.005 23.116 -20.623 1.00 0.00 N HETATM 125 CA DPR A 8 41.281 22.422 -20.951 1.00 0.00 C HETATM 126 CB DPR A 8 41.691 23.020 -22.305 1.00 0.00 C HETATM 127 CG DPR A 8 40.381 23.367 -22.991 1.00 0.00 C HETATM 128 CD DPR A 8 39.479 23.806 -21.837 1.00 0.00 C HETATM 129 C DPR A 8 41.119 20.870 -20.915 1.00 0.00 C HETATM 130 O DPR A 8 40.013 20.336 -21.080 1.00 0.00 O HETATM 0 HG3 DPR A 8 40.511 24.163 -23.724 1.00 0.00 H new HETATM 0 HG2 DPR A 8 39.966 22.510 -23.521 1.00 0.00 H new HETATM 0 HD3 DPR A 8 38.442 23.530 -22.025 1.00 0.00 H new HETATM 0 HD2 DPR A 8 39.503 24.889 -21.712 1.00 0.00 H new HETATM 0 HB3 DPR A 8 42.315 23.904 -22.174 1.00 0.00 H new HETATM 0 HB2 DPR A 8 42.268 22.307 -22.893 1.00 0.00 H new HETATM 0 HA DPR A 8 42.075 22.581 -20.221 1.00 0.00 H new ATOM 138 N SER A 9 42.242 20.211 -20.615 1.00 0.00 N ATOM 139 CA SER A 9 42.259 18.772 -20.227 1.00 0.00 C ATOM 140 C SER A 9 41.918 18.543 -18.702 1.00 0.00 C ATOM 141 O SER A 9 42.560 17.713 -18.039 1.00 0.00 O ATOM 142 CB SER A 9 43.636 18.216 -20.649 1.00 0.00 C ATOM 143 OG SER A 9 43.799 18.264 -22.061 1.00 0.00 O ATOM 0 H SER A 9 43.166 20.644 -20.630 1.00 0.00 H new ATOM 0 HA SER A 9 41.469 18.225 -20.741 1.00 0.00 H new ATOM 0 HB2 SER A 9 44.427 18.793 -20.169 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.737 17.187 -20.303 1.00 0.00 H new ATOM 0 HG SER A 9 44.680 17.908 -22.301 1.00 0.00 H new ATOM 149 N TYR A 10 40.887 19.247 -18.134 1.00 0.00 N ATOM 150 CA TYR A 10 40.533 19.172 -16.692 1.00 0.00 C ATOM 151 C TYR A 10 38.987 19.255 -16.655 1.00 0.00 C ATOM 152 O TYR A 10 38.397 20.337 -16.760 1.00 0.00 O ATOM 153 CB TYR A 10 41.250 20.277 -15.840 1.00 0.00 C ATOM 154 CG TYR A 10 41.870 19.769 -14.520 1.00 0.00 C ATOM 155 CD1 TYR A 10 41.127 19.751 -13.346 1.00 0.00 C ATOM 156 CD2 TYR A 10 43.177 19.289 -14.497 1.00 0.00 C ATOM 157 CE1 TYR A 10 41.679 19.259 -12.180 1.00 0.00 C ATOM 158 CE2 TYR A 10 43.722 18.799 -13.329 1.00 0.00 C ATOM 159 CZ TYR A 10 42.975 18.784 -12.170 1.00 0.00 C ATOM 160 OH TYR A 10 43.515 18.292 -11.011 1.00 0.00 O ATOM 0 H TYR A 10 40.287 19.876 -18.667 1.00 0.00 H new ATOM 0 HA TYR A 10 40.880 18.247 -16.231 1.00 0.00 H new ATOM 0 HB2 TYR A 10 42.036 20.731 -16.444 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.531 21.063 -15.610 1.00 0.00 H new ATOM 0 HD1 TYR A 10 40.113 20.123 -13.346 1.00 0.00 H new ATOM 0 HD2 TYR A 10 43.768 19.301 -15.401 1.00 0.00 H new ATOM 0 HE1 TYR A 10 41.094 19.246 -11.272 1.00 0.00 H new ATOM 0 HE2 TYR A 10 44.736 18.426 -13.322 1.00 0.00 H new ATOM 0 HH TYR A 10 44.435 17.998 -11.178 1.00 0.00 H new ATOM 170 N THR A 11 38.372 18.065 -16.528 1.00 0.00 N ATOM 171 CA THR A 11 36.896 17.858 -16.560 1.00 0.00 C ATOM 172 C THR A 11 36.401 18.044 -15.097 1.00 0.00 C ATOM 173 O THR A 11 36.739 17.204 -14.253 1.00 0.00 O ATOM 174 CB THR A 11 36.570 16.465 -17.190 1.00 0.00 C ATOM 175 OG1 THR A 11 37.319 16.267 -18.386 1.00 0.00 O ATOM 176 CG2 THR A 11 35.099 16.227 -17.586 1.00 0.00 C ATOM 0 H THR A 11 38.890 17.196 -16.397 1.00 0.00 H new ATOM 0 HA THR A 11 36.372 18.574 -17.193 1.00 0.00 H new ATOM 0 HB THR A 11 36.825 15.773 -16.387 1.00 0.00 H new ATOM 0 HG1 THR A 11 37.104 15.390 -18.765 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.994 15.229 -18.011 1.00 0.00 H new ATOM 0 HG22 THR A 11 34.466 16.314 -16.703 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.796 16.970 -18.324 1.00 0.00 H new ATOM 184 N PHE A 12 35.657 19.145 -14.813 1.00 0.00 N ATOM 185 CA PHE A 12 35.212 19.473 -13.428 1.00 0.00 C ATOM 186 C PHE A 12 33.807 18.839 -13.228 1.00 0.00 C ATOM 187 O PHE A 12 32.780 19.433 -13.585 1.00 0.00 O ATOM 188 CB PHE A 12 35.232 21.006 -13.186 1.00 0.00 C ATOM 189 CG PHE A 12 36.630 21.645 -13.050 1.00 0.00 C ATOM 190 CD1 PHE A 12 37.246 21.742 -11.807 1.00 0.00 C ATOM 191 CD2 PHE A 12 37.292 22.133 -14.171 1.00 0.00 C ATOM 192 CE1 PHE A 12 38.493 22.322 -11.688 1.00 0.00 C ATOM 193 CE2 PHE A 12 38.540 22.711 -14.045 1.00 0.00 C ATOM 194 CZ PHE A 12 39.140 22.806 -12.806 1.00 0.00 C ATOM 0 H PHE A 12 35.353 19.817 -15.517 1.00 0.00 H new ATOM 0 HA PHE A 12 35.895 19.059 -12.686 1.00 0.00 H new ATOM 0 HB2 PHE A 12 34.709 21.492 -14.010 1.00 0.00 H new ATOM 0 HB3 PHE A 12 34.666 21.219 -12.279 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.746 21.361 -10.929 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.829 22.060 -15.144 1.00 0.00 H new ATOM 0 HE1 PHE A 12 38.963 22.397 -10.718 1.00 0.00 H new ATOM 0 HE2 PHE A 12 39.048 23.090 -14.919 1.00 0.00 H new ATOM 0 HZ PHE A 12 40.116 23.259 -12.712 1.00 0.00 H new ATOM 204 N ARG A 13 33.801 17.601 -12.689 1.00 0.00 N ATOM 205 CA ARG A 13 32.558 16.826 -12.410 1.00 0.00 C ATOM 206 C ARG A 13 32.307 16.884 -10.878 1.00 0.00 C ATOM 207 O ARG A 13 33.233 16.626 -10.096 1.00 0.00 O ATOM 208 CB ARG A 13 32.673 15.330 -12.832 1.00 0.00 C ATOM 209 CG ARG A 13 32.660 15.047 -14.349 1.00 0.00 C ATOM 210 CD ARG A 13 32.739 13.565 -14.729 1.00 0.00 C ATOM 211 NE ARG A 13 32.764 13.415 -16.206 1.00 0.00 N ATOM 212 CZ ARG A 13 32.762 12.246 -16.897 1.00 0.00 C ATOM 213 NH1 ARG A 13 32.737 11.014 -16.367 1.00 0.00 N ATOM 214 NH2 ARG A 13 32.787 12.329 -18.214 1.00 0.00 N ATOM 0 H ARG A 13 34.654 17.105 -12.433 1.00 0.00 H new ATOM 0 HA ARG A 13 31.744 17.266 -12.987 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.596 14.927 -12.416 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.851 14.781 -12.374 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.749 15.468 -14.775 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.498 15.570 -14.809 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.634 13.118 -14.296 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.884 13.030 -14.316 1.00 0.00 H new ATOM 0 HE ARG A 13 32.785 14.274 -16.755 1.00 0.00 H new ATOM 0 HH11 ARG A 13 32.717 10.895 -15.354 1.00 0.00 H new ATOM 0 HH12 ARG A 13 32.738 10.196 -16.977 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.807 13.243 -18.667 1.00 0.00 H new ATOM 0 HH22 ARG A 13 32.787 11.480 -18.779 1.00 0.00 H new ATOM 228 N GLY A 14 31.049 17.166 -10.487 1.00 0.00 N ATOM 229 CA GLY A 14 30.645 17.195 -9.063 1.00 0.00 C ATOM 230 C GLY A 14 29.133 17.521 -8.793 1.00 0.00 C ATOM 231 O GLY A 14 28.558 18.132 -9.703 1.00 0.00 O ATOM 0 H GLY A 14 30.292 17.378 -11.137 1.00 0.00 H new ATOM 0 HA2 GLY A 14 30.874 16.226 -8.619 1.00 0.00 H new ATOM 0 HA3 GLY A 14 31.256 17.935 -8.546 1.00 0.00 H new ATOM 235 N PRO A 15 28.434 17.231 -7.625 1.00 0.00 N ATOM 236 CA PRO A 15 27.038 17.695 -7.392 1.00 0.00 C ATOM 237 C PRO A 15 26.958 19.177 -6.901 1.00 0.00 C ATOM 238 O PRO A 15 27.873 19.650 -6.215 1.00 0.00 O ATOM 239 CB PRO A 15 26.514 16.666 -6.377 1.00 0.00 C ATOM 240 CG PRO A 15 27.718 16.224 -5.549 1.00 0.00 C ATOM 241 CD PRO A 15 28.882 16.320 -6.531 1.00 0.00 C ATOM 0 HA PRO A 15 26.434 17.731 -8.298 1.00 0.00 H new ATOM 0 HB2 PRO A 15 25.745 17.105 -5.741 1.00 0.00 H new ATOM 0 HB3 PRO A 15 26.059 15.816 -6.886 1.00 0.00 H new ATOM 0 HG2 PRO A 15 27.869 16.870 -4.684 1.00 0.00 H new ATOM 0 HG3 PRO A 15 27.594 15.209 -5.171 1.00 0.00 H new ATOM 0 HD2 PRO A 15 29.773 16.711 -6.040 1.00 0.00 H new ATOM 0 HD3 PRO A 15 29.140 15.337 -6.925 1.00 0.00 H new ATOM 249 N GLY A 16 25.846 19.859 -7.252 1.00 0.00 N ATOM 250 CA GLY A 16 25.545 21.241 -6.799 1.00 0.00 C ATOM 251 C GLY A 16 26.305 22.295 -7.620 1.00 0.00 C ATOM 252 O GLY A 16 27.498 22.482 -7.365 1.00 0.00 O ATOM 0 H GLY A 16 25.127 19.467 -7.860 1.00 0.00 H new ATOM 0 HA2 GLY A 16 24.473 21.423 -6.879 1.00 0.00 H new ATOM 0 HA3 GLY A 16 25.808 21.343 -5.746 1.00 0.00 H new ATOM 256 N CYS A 17 25.618 22.958 -8.576 1.00 0.00 N ATOM 257 CA CYS A 17 26.261 23.832 -9.595 1.00 0.00 C ATOM 258 C CYS A 17 26.710 25.219 -8.970 1.00 0.00 C ATOM 259 O CYS A 17 25.772 25.950 -8.621 1.00 0.00 O ATOM 260 CB CYS A 17 25.325 23.992 -10.809 1.00 0.00 C ATOM 261 SG CYS A 17 24.826 22.388 -11.486 1.00 0.00 S ATOM 0 H CYS A 17 24.603 22.906 -8.667 1.00 0.00 H new ATOM 0 HA CYS A 17 27.177 23.358 -9.947 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.439 24.554 -10.514 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.828 24.573 -11.582 1.00 0.00 H new ATOM 266 N PRO A 18 28.019 25.636 -8.750 1.00 0.00 N ATOM 267 CA PRO A 18 28.355 26.890 -8.017 1.00 0.00 C ATOM 268 C PRO A 18 28.246 28.204 -8.859 1.00 0.00 C ATOM 269 O PRO A 18 27.466 29.079 -8.469 1.00 0.00 O ATOM 270 CB PRO A 18 29.717 26.560 -7.370 1.00 0.00 C ATOM 271 CG PRO A 18 30.409 25.630 -8.363 1.00 0.00 C ATOM 272 CD PRO A 18 29.260 24.842 -8.984 1.00 0.00 C ATOM 0 HA PRO A 18 27.623 27.158 -7.255 1.00 0.00 H new ATOM 0 HB2 PRO A 18 30.303 27.463 -7.201 1.00 0.00 H new ATOM 0 HB3 PRO A 18 29.588 26.078 -6.401 1.00 0.00 H new ATOM 0 HG2 PRO A 18 30.963 26.190 -9.116 1.00 0.00 H new ATOM 0 HG3 PRO A 18 31.122 24.973 -7.866 1.00 0.00 H new ATOM 0 HD2 PRO A 18 29.427 24.690 -10.050 1.00 0.00 H new ATOM 0 HD3 PRO A 18 29.179 23.854 -8.530 1.00 0.00 H new ATOM 280 N THR A 19 29.007 28.329 -9.973 1.00 0.00 N ATOM 281 CA THR A 19 29.082 29.553 -10.830 1.00 0.00 C ATOM 282 C THR A 19 28.897 29.180 -12.339 1.00 0.00 C ATOM 283 O THR A 19 29.052 28.018 -12.738 1.00 0.00 O ATOM 284 CB THR A 19 30.331 30.437 -10.493 1.00 0.00 C ATOM 285 OG1 THR A 19 30.232 31.613 -11.283 1.00 0.00 O ATOM 286 CG2 THR A 19 31.765 29.891 -10.693 1.00 0.00 C ATOM 0 H THR A 19 29.600 27.572 -10.314 1.00 0.00 H new ATOM 0 HA THR A 19 28.244 30.209 -10.595 1.00 0.00 H new ATOM 0 HB THR A 19 30.259 30.544 -9.411 1.00 0.00 H new ATOM 0 HG1 THR A 19 30.787 32.319 -10.890 1.00 0.00 H new ATOM 0 HG21 THR A 19 32.488 30.653 -10.404 1.00 0.00 H new ATOM 0 HG22 THR A 19 31.906 29.004 -10.075 1.00 0.00 H new ATOM 0 HG23 THR A 19 31.912 29.630 -11.741 1.00 0.00 H new ATOM 294 N VAL A 20 28.490 30.188 -13.153 1.00 0.00 N ATOM 295 CA VAL A 20 28.338 30.080 -14.650 1.00 0.00 C ATOM 296 C VAL A 20 28.625 31.487 -15.262 1.00 0.00 C ATOM 297 O VAL A 20 27.741 32.265 -15.638 1.00 0.00 O ATOM 298 CB VAL A 20 27.036 29.347 -15.130 1.00 0.00 C ATOM 299 CG1 VAL A 20 25.658 29.949 -14.738 1.00 0.00 C ATOM 300 CG2 VAL A 20 27.007 28.874 -16.608 1.00 0.00 C ATOM 0 H VAL A 20 28.253 31.114 -12.796 1.00 0.00 H new ATOM 0 HA VAL A 20 29.081 29.391 -15.051 1.00 0.00 H new ATOM 0 HB VAL A 20 27.157 28.467 -14.499 1.00 0.00 H new ATOM 0 HG11 VAL A 20 24.860 29.327 -15.145 1.00 0.00 H new ATOM 0 HG12 VAL A 20 25.572 29.985 -13.652 1.00 0.00 H new ATOM 0 HG13 VAL A 20 25.574 30.958 -15.142 1.00 0.00 H new ATOM 0 HG21 VAL A 20 26.056 28.383 -16.814 1.00 0.00 H new ATOM 0 HG22 VAL A 20 27.122 29.734 -17.268 1.00 0.00 H new ATOM 0 HG23 VAL A 20 27.823 28.172 -16.781 1.00 0.00 H new ATOM 310 N LYS A 21 29.933 31.681 -15.328 1.00 0.00 N ATOM 311 CA LYS A 21 30.607 32.928 -15.796 1.00 0.00 C ATOM 312 C LYS A 21 30.734 32.978 -17.369 1.00 0.00 C ATOM 313 O LYS A 21 30.707 31.888 -17.955 1.00 0.00 O ATOM 314 CB LYS A 21 31.993 33.091 -15.110 1.00 0.00 C ATOM 315 CG LYS A 21 31.973 33.566 -13.629 1.00 0.00 C ATOM 316 CD LYS A 21 33.356 33.540 -12.955 1.00 0.00 C ATOM 317 CE LYS A 21 33.350 34.043 -11.504 1.00 0.00 C ATOM 318 NZ LYS A 21 34.707 33.977 -10.938 1.00 0.00 N ATOM 0 H LYS A 21 30.598 30.959 -15.051 1.00 0.00 H new ATOM 0 HA LYS A 21 29.980 33.771 -15.505 1.00 0.00 H new ATOM 0 HB2 LYS A 21 32.513 32.134 -15.156 1.00 0.00 H new ATOM 0 HB3 LYS A 21 32.581 33.802 -15.690 1.00 0.00 H new ATOM 0 HG2 LYS A 21 31.577 34.580 -13.587 1.00 0.00 H new ATOM 0 HG3 LYS A 21 31.290 32.933 -13.062 1.00 0.00 H new ATOM 0 HD2 LYS A 21 33.740 32.520 -12.974 1.00 0.00 H new ATOM 0 HD3 LYS A 21 34.045 34.151 -13.538 1.00 0.00 H new ATOM 0 HE2 LYS A 21 32.983 35.069 -11.468 1.00 0.00 H new ATOM 0 HE3 LYS A 21 32.668 33.439 -10.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 34.691 34.320 -9.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 35.043 32.993 -10.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 35.348 34.572 -11.502 1.00 0.00 H new ATOM 332 N PRO A 22 30.897 34.136 -18.124 1.00 0.00 N ATOM 333 CA PRO A 22 30.753 34.164 -19.610 1.00 0.00 C ATOM 334 C PRO A 22 31.982 33.549 -20.324 1.00 0.00 C ATOM 335 O PRO A 22 33.114 33.924 -20.002 1.00 0.00 O ATOM 336 CB PRO A 22 30.501 35.648 -19.938 1.00 0.00 C ATOM 337 CG PRO A 22 30.099 36.257 -18.592 1.00 0.00 C ATOM 338 CD PRO A 22 30.981 35.526 -17.605 1.00 0.00 C ATOM 0 HA PRO A 22 29.932 33.545 -19.973 1.00 0.00 H new ATOM 0 HB2 PRO A 22 31.394 36.125 -20.342 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.712 35.765 -20.681 1.00 0.00 H new ATOM 0 HG2 PRO A 22 30.274 37.333 -18.568 1.00 0.00 H new ATOM 0 HG3 PRO A 22 29.041 36.101 -18.379 1.00 0.00 H new ATOM 0 HD2 PRO A 22 32.003 35.905 -17.606 1.00 0.00 H new ATOM 0 HD3 PRO A 22 30.611 35.607 -16.583 1.00 0.00 H new HETATM 346 N DAL A 23 31.727 32.599 -21.251 1.00 0.00 N HETATM 347 CA DAL A 23 32.777 31.727 -21.857 1.00 0.00 C HETATM 348 CB DAL A 23 33.019 32.204 -23.302 1.00 0.00 C HETATM 349 C DAL A 23 32.370 30.221 -21.717 1.00 0.00 C HETATM 350 O DAL A 23 31.973 29.556 -22.682 1.00 0.00 O HETATM 0 HB3 DAL A 23 32.092 32.127 -23.871 1.00 0.00 H new HETATM 0 HB2 DAL A 23 33.353 33.242 -23.292 1.00 0.00 H new HETATM 0 HB1 DAL A 23 33.783 31.582 -23.767 1.00 0.00 H new HETATM 0 HA DAL A 23 33.730 31.807 -21.334 1.00 0.00 H new ATOM 356 N ILE A 24 32.459 29.707 -20.465 1.00 0.00 N ATOM 357 CA ILE A 24 32.177 28.329 -20.004 1.00 0.00 C ATOM 358 C ILE A 24 31.133 27.426 -20.764 1.00 0.00 C ATOM 359 O ILE A 24 30.339 27.903 -21.580 1.00 0.00 O ATOM 360 CB ILE A 24 32.004 28.511 -18.407 1.00 0.00 C ATOM 361 CG1 ILE A 24 32.749 27.367 -17.651 1.00 0.00 C ATOM 362 CG2 ILE A 24 30.526 28.778 -17.941 1.00 0.00 C ATOM 363 CD1 ILE A 24 32.957 27.387 -16.117 1.00 0.00 C ATOM 0 H ILE A 24 32.755 30.298 -19.688 1.00 0.00 H new ATOM 0 HA ILE A 24 32.996 27.664 -20.278 1.00 0.00 H new ATOM 0 HB ILE A 24 32.494 29.442 -18.122 1.00 0.00 H new ATOM 0 HG12 ILE A 24 32.220 26.443 -17.883 1.00 0.00 H new ATOM 0 HG13 ILE A 24 33.739 27.289 -18.100 1.00 0.00 H new ATOM 0 HG21 ILE A 24 30.501 28.888 -16.857 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.157 29.692 -18.407 1.00 0.00 H new ATOM 0 HG23 ILE A 24 29.895 27.940 -18.236 1.00 0.00 H new ATOM 0 HD11 ILE A 24 33.499 26.492 -15.812 1.00 0.00 H new ATOM 0 HD12 ILE A 24 33.531 28.271 -15.839 1.00 0.00 H new ATOM 0 HD13 ILE A 24 31.988 27.412 -15.619 1.00 0.00 H new ATOM 375 N SER A 25 31.195 26.127 -20.408 1.00 0.00 N ATOM 376 CA SER A 25 30.271 25.072 -20.884 1.00 0.00 C ATOM 377 C SER A 25 29.882 24.222 -19.649 1.00 0.00 C ATOM 378 O SER A 25 30.733 23.525 -19.080 1.00 0.00 O ATOM 379 CB SER A 25 30.983 24.240 -21.966 1.00 0.00 C ATOM 380 OG SER A 25 30.118 23.218 -22.440 1.00 0.00 O ATOM 0 H SER A 25 31.904 25.772 -19.767 1.00 0.00 H new ATOM 0 HA SER A 25 29.366 25.480 -21.334 1.00 0.00 H new ATOM 0 HB2 SER A 25 31.285 24.884 -22.792 1.00 0.00 H new ATOM 0 HB3 SER A 25 31.892 23.798 -21.557 1.00 0.00 H new ATOM 0 HG SER A 25 30.577 22.694 -23.129 1.00 0.00 H new ATOM 386 N LEU A 26 28.602 24.321 -19.233 1.00 0.00 N ATOM 387 CA LEU A 26 28.008 23.514 -18.126 1.00 0.00 C ATOM 388 C LEU A 26 26.780 22.728 -18.676 1.00 0.00 C ATOM 389 O LEU A 26 26.045 23.207 -19.549 1.00 0.00 O ATOM 390 CB LEU A 26 27.646 24.449 -16.904 1.00 0.00 C ATOM 391 CG LEU A 26 28.728 24.694 -15.792 1.00 0.00 C ATOM 392 CD1 LEU A 26 29.898 25.617 -16.219 1.00 0.00 C ATOM 393 CD2 LEU A 26 28.117 25.236 -14.474 1.00 0.00 C ATOM 0 H LEU A 26 27.937 24.969 -19.656 1.00 0.00 H new ATOM 0 HA LEU A 26 28.727 22.785 -17.753 1.00 0.00 H new ATOM 0 HB2 LEU A 26 27.360 25.421 -17.306 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.763 24.032 -16.419 1.00 0.00 H new ATOM 0 HG LEU A 26 29.142 23.700 -15.624 1.00 0.00 H new ATOM 0 HD11 LEU A 26 30.595 25.729 -15.388 1.00 0.00 H new ATOM 0 HD12 LEU A 26 30.416 25.177 -17.071 1.00 0.00 H new ATOM 0 HD13 LEU A 26 29.506 26.595 -16.498 1.00 0.00 H new ATOM 0 HD21 LEU A 26 28.909 25.387 -13.741 1.00 0.00 H new ATOM 0 HD22 LEU A 26 27.617 26.185 -14.668 1.00 0.00 H new ATOM 0 HD23 LEU A 26 27.395 24.518 -14.085 1.00 0.00 H new ATOM 405 N ARG A 27 26.575 21.522 -18.102 1.00 0.00 N ATOM 406 CA ARG A 27 25.385 20.654 -18.343 1.00 0.00 C ATOM 407 C ARG A 27 24.623 20.295 -17.019 1.00 0.00 C ATOM 408 O ARG A 27 24.318 19.126 -16.746 1.00 0.00 O ATOM 409 CB ARG A 27 25.802 19.475 -19.277 1.00 0.00 C ATOM 410 CG ARG A 27 26.688 18.304 -18.748 1.00 0.00 C ATOM 411 CD ARG A 27 27.021 17.191 -19.763 1.00 0.00 C ATOM 412 NE ARG A 27 25.907 16.224 -19.975 1.00 0.00 N ATOM 413 CZ ARG A 27 25.984 15.039 -20.635 1.00 0.00 C ATOM 414 NH1 ARG A 27 27.080 14.528 -21.216 1.00 0.00 N ATOM 415 NH2 ARG A 27 24.877 14.325 -20.713 1.00 0.00 N ATOM 0 H ARG A 27 27.239 21.111 -17.446 1.00 0.00 H new ATOM 0 HA ARG A 27 24.610 21.193 -18.888 1.00 0.00 H new ATOM 0 HB2 ARG A 27 24.883 19.032 -19.661 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.325 19.912 -20.128 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.624 18.722 -18.379 1.00 0.00 H new ATOM 0 HG3 ARG A 27 26.183 17.850 -17.895 1.00 0.00 H new ATOM 0 HD2 ARG A 27 27.281 17.648 -20.718 1.00 0.00 H new ATOM 0 HD3 ARG A 27 27.901 16.648 -19.419 1.00 0.00 H new ATOM 0 HE ARG A 27 24.998 16.476 -19.587 1.00 0.00 H new ATOM 0 HH11 ARG A 27 27.961 15.042 -21.185 1.00 0.00 H new ATOM 0 HH12 ARG A 27 27.033 13.626 -21.689 1.00 0.00 H new ATOM 0 HH21 ARG A 27 24.016 14.670 -20.288 1.00 0.00 H new ATOM 0 HH22 ARG A 27 24.882 13.428 -21.198 1.00 0.00 H new ATOM 429 N CYS A 28 24.244 21.351 -16.265 1.00 0.00 N ATOM 430 CA CYS A 28 23.654 21.256 -14.905 1.00 0.00 C ATOM 431 C CYS A 28 22.319 20.450 -14.751 1.00 0.00 C ATOM 432 O CYS A 28 22.257 19.652 -13.810 1.00 0.00 O ATOM 433 CB CYS A 28 23.558 22.676 -14.301 1.00 0.00 C ATOM 434 SG CYS A 28 23.148 22.587 -12.549 1.00 0.00 S ATOM 0 H CYS A 28 24.340 22.314 -16.589 1.00 0.00 H new ATOM 0 HA CYS A 28 24.343 20.632 -14.336 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.505 23.199 -14.433 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.799 23.252 -14.830 1.00 0.00 H new ATOM 439 N GLU A 29 21.299 20.644 -15.630 1.00 0.00 N ATOM 440 CA GLU A 29 19.993 19.927 -15.567 1.00 0.00 C ATOM 441 C GLU A 29 20.072 18.646 -16.411 1.00 0.00 C ATOM 442 O GLU A 29 20.192 18.751 -17.651 1.00 0.00 O ATOM 443 CB GLU A 29 18.773 20.842 -15.886 1.00 0.00 C ATOM 444 CG GLU A 29 18.600 21.518 -17.274 1.00 0.00 C ATOM 445 CD GLU A 29 17.335 22.361 -17.342 1.00 0.00 C ATOM 446 OE1 GLU A 29 17.279 23.531 -16.967 1.00 0.00 O ATOM 447 OE2 GLU A 29 16.281 21.661 -17.866 1.00 0.00 O ATOM 448 OXT GLU A 29 20.015 17.538 -15.835 1.00 0.00 O ATOM 0 H GLU A 29 21.358 21.304 -16.405 1.00 0.00 H new ATOM 0 HA GLU A 29 19.806 19.624 -14.537 1.00 0.00 H new ATOM 0 HB2 GLU A 29 17.877 20.246 -15.711 1.00 0.00 H new ATOM 0 HB3 GLU A 29 18.775 21.640 -15.144 1.00 0.00 H new ATOM 0 HG2 GLU A 29 19.466 22.146 -17.482 1.00 0.00 H new ATOM 0 HG3 GLU A 29 18.568 20.752 -18.049 1.00 0.00 H new TER 456 GLU A 29