USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 232 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 ALA N :NH3+ -111:sc= 0.0887 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.349 K(o=-0.35,f=-9.1!) USER MOD Single : A 11 SER OG : rot 79:sc= 1.25 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 15.557 27.267 16.651 1.00 0.00 N ATOM 2 CA ALA A 1 15.244 26.201 17.620 1.00 0.00 C ATOM 3 C ALA A 1 16.126 26.316 18.867 1.00 0.00 C ATOM 4 O ALA A 1 17.144 27.010 18.860 1.00 0.00 O ATOM 5 CB ALA A 1 15.379 24.816 16.971 1.00 0.00 C ATOM 0 H1 ALA A 1 14.760 27.933 16.598 1.00 0.00 H new ATOM 0 H2 ALA A 1 16.412 27.774 16.957 1.00 0.00 H new ATOM 0 H3 ALA A 1 15.720 26.847 15.714 1.00 0.00 H new ATOM 0 HA ALA A 1 14.208 26.324 17.935 1.00 0.00 H new ATOM 0 HB1 ALA A 1 15.143 24.046 17.705 1.00 0.00 H new ATOM 0 HB2 ALA A 1 14.689 24.739 16.130 1.00 0.00 H new ATOM 0 HB3 ALA A 1 16.400 24.678 16.616 1.00 0.00 H new ATOM 13 N PHE A 2 15.757 25.643 19.962 1.00 0.00 N ATOM 14 CA PHE A 2 16.479 25.704 21.244 1.00 0.00 C ATOM 15 C PHE A 2 17.922 25.156 21.176 1.00 0.00 C ATOM 16 O PHE A 2 18.163 24.109 20.565 1.00 0.00 O ATOM 17 CB PHE A 2 15.687 24.934 22.314 1.00 0.00 C ATOM 18 CG PHE A 2 14.251 25.395 22.446 1.00 0.00 C ATOM 19 CD1 PHE A 2 13.983 26.716 22.840 1.00 0.00 C ATOM 20 CD2 PHE A 2 13.186 24.532 22.123 1.00 0.00 C ATOM 21 CE1 PHE A 2 12.660 27.185 22.880 1.00 0.00 C ATOM 22 CE2 PHE A 2 11.861 25.000 22.182 1.00 0.00 C ATOM 23 CZ PHE A 2 11.595 26.331 22.548 1.00 0.00 C ATOM 0 H PHE A 2 14.940 25.033 19.987 1.00 0.00 H new ATOM 0 HA PHE A 2 16.563 26.760 21.502 1.00 0.00 H new ATOM 0 HB2 PHE A 2 15.699 23.872 22.070 1.00 0.00 H new ATOM 0 HB3 PHE A 2 16.187 25.046 23.276 1.00 0.00 H new ATOM 0 HD1 PHE A 2 14.796 27.373 23.113 1.00 0.00 H new ATOM 0 HD2 PHE A 2 13.387 23.512 21.830 1.00 0.00 H new ATOM 0 HE1 PHE A 2 12.460 28.207 23.167 1.00 0.00 H new ATOM 0 HE2 PHE A 2 11.044 24.334 21.945 1.00 0.00 H new ATOM 0 HZ PHE A 2 10.578 26.695 22.574 1.00 0.00 H new ATOM 33 N CYS A 3 18.867 25.825 21.845 1.00 0.00 N ATOM 34 CA CYS A 3 20.229 25.353 22.101 1.00 0.00 C ATOM 35 C CYS A 3 20.642 25.692 23.543 1.00 0.00 C ATOM 36 O CYS A 3 21.441 26.605 23.772 1.00 0.00 O ATOM 37 CB CYS A 3 21.169 25.965 21.059 1.00 0.00 C ATOM 38 SG CYS A 3 22.885 25.374 21.106 1.00 0.00 S ATOM 0 H CYS A 3 18.695 26.750 22.239 1.00 0.00 H new ATOM 0 HA CYS A 3 20.284 24.269 22.006 1.00 0.00 H new ATOM 0 HB2 CYS A 3 20.762 25.766 20.068 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.173 27.047 21.190 1.00 0.00 H new ATOM 43 N ASN A 4 20.054 25.003 24.525 1.00 0.00 N ATOM 44 CA ASN A 4 20.343 25.214 25.940 1.00 0.00 C ATOM 45 C ASN A 4 21.822 24.916 26.252 1.00 0.00 C ATOM 46 O ASN A 4 22.296 23.789 26.064 1.00 0.00 O ATOM 47 CB ASN A 4 19.379 24.356 26.758 1.00 0.00 C ATOM 48 CG ASN A 4 19.498 24.644 28.239 1.00 0.00 C ATOM 49 OD1 ASN A 4 20.573 24.771 28.805 1.00 0.00 O ATOM 50 ND2 ASN A 4 18.396 24.738 28.919 1.00 0.00 N ATOM 0 H ASN A 4 19.358 24.277 24.355 1.00 0.00 H new ATOM 0 HA ASN A 4 20.191 26.259 26.209 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.356 24.544 26.431 1.00 0.00 H new ATOM 0 HB3 ASN A 4 19.584 23.301 26.574 1.00 0.00 H new ATOM 0 HD21 ASN A 4 18.430 24.917 29.923 1.00 0.00 H new ATOM 0 HD22 ASN A 4 17.497 24.633 28.450 1.00 0.00 H new ATOM 57 N LEU A 5 22.545 25.925 26.746 1.00 0.00 N ATOM 58 CA LEU A 5 23.962 25.813 27.096 1.00 0.00 C ATOM 59 C LEU A 5 24.203 24.952 28.348 1.00 0.00 C ATOM 60 O LEU A 5 25.132 24.145 28.360 1.00 0.00 O ATOM 61 CB LEU A 5 24.528 27.238 27.244 1.00 0.00 C ATOM 62 CG LEU A 5 26.027 27.305 27.593 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.904 26.633 26.534 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.457 28.768 27.706 1.00 0.00 C ATOM 0 H LEU A 5 22.157 26.853 26.916 1.00 0.00 H new ATOM 0 HA LEU A 5 24.489 25.288 26.299 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.362 27.778 26.312 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.965 27.759 28.019 1.00 0.00 H new ATOM 0 HG LEU A 5 26.160 26.775 28.536 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.951 26.708 26.828 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.626 25.583 26.445 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.760 27.129 25.574 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.518 28.818 27.953 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.282 29.273 26.756 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.879 29.258 28.490 1.00 0.00 H new ATOM 76 N ARG A 6 23.356 25.058 29.380 1.00 0.00 N ATOM 77 CA ARG A 6 23.475 24.258 30.612 1.00 0.00 C ATOM 78 C ARG A 6 23.290 22.769 30.336 1.00 0.00 C ATOM 79 O ARG A 6 24.115 21.960 30.760 1.00 0.00 O ATOM 80 CB ARG A 6 22.445 24.703 31.666 1.00 0.00 C ATOM 81 CG ARG A 6 22.570 26.145 32.173 1.00 0.00 C ATOM 82 CD ARG A 6 23.856 26.414 32.966 1.00 0.00 C ATOM 83 NE ARG A 6 25.001 26.753 32.102 1.00 0.00 N ATOM 84 CZ ARG A 6 25.399 27.959 31.755 1.00 0.00 C ATOM 85 NH1 ARG A 6 24.695 29.026 31.997 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 26.535 28.126 31.147 1.00 0.00 N ATOM 0 H ARG A 6 22.565 25.702 29.387 1.00 0.00 H new ATOM 0 HA ARG A 6 24.482 24.425 30.996 1.00 0.00 H new ATOM 0 HB2 ARG A 6 21.448 24.574 31.245 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.520 24.032 32.522 1.00 0.00 H new ATOM 0 HG2 ARG A 6 22.531 26.824 31.321 1.00 0.00 H new ATOM 0 HG3 ARG A 6 21.711 26.374 32.803 1.00 0.00 H new ATOM 0 HD2 ARG A 6 23.681 27.231 33.666 1.00 0.00 H new ATOM 0 HD3 ARG A 6 24.103 25.533 33.559 1.00 0.00 H new ATOM 0 HE ARG A 6 25.542 25.971 31.734 1.00 0.00 H new ATOM 0 HH11 ARG A 6 23.796 28.947 32.473 1.00 0.00 H new ATOM 0 HH12 ARG A 6 25.042 29.942 31.710 1.00 0.00 H new ATOM 0 HH21 ARG A 6 27.124 27.320 30.936 1.00 0.00 H new ATOM 0 HH22 ARG A 6 26.838 29.063 30.881 1.00 0.00 H new ATOM 100 N ARG A 7 22.246 22.415 29.579 1.00 0.00 N ATOM 101 CA ARG A 7 21.944 21.030 29.164 1.00 0.00 C ATOM 102 C ARG A 7 23.059 20.447 28.301 1.00 0.00 C ATOM 103 O ARG A 7 23.464 19.307 28.530 1.00 0.00 O ATOM 104 CB ARG A 7 20.600 20.974 28.417 1.00 0.00 C ATOM 105 CG ARG A 7 19.387 21.384 29.273 1.00 0.00 C ATOM 106 CD ARG A 7 19.052 20.407 30.402 1.00 0.00 C ATOM 107 NE ARG A 7 18.586 19.115 29.880 1.00 0.00 N ATOM 108 CZ ARG A 7 17.915 18.191 30.535 1.00 0.00 C ATOM 109 NH1 ARG A 7 17.706 18.259 31.818 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 17.447 17.185 29.865 1.00 0.00 N ATOM 0 H ARG A 7 21.570 23.093 29.228 1.00 0.00 H new ATOM 0 HA ARG A 7 21.872 20.422 30.066 1.00 0.00 H new ATOM 0 HB2 ARG A 7 20.653 21.627 27.546 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.444 19.961 28.047 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.577 22.367 29.704 1.00 0.00 H new ATOM 0 HG3 ARG A 7 18.517 21.483 28.624 1.00 0.00 H new ATOM 0 HD2 ARG A 7 19.934 20.252 31.023 1.00 0.00 H new ATOM 0 HD3 ARG A 7 18.283 20.840 31.042 1.00 0.00 H new ATOM 0 HE ARG A 7 18.806 18.912 28.905 1.00 0.00 H new ATOM 0 HH11 ARG A 7 18.067 19.049 32.352 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.181 17.522 32.289 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.603 17.126 28.859 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.923 16.453 30.344 1.00 0.00 H new ATOM 124 N CYS A 8 23.616 21.245 27.384 1.00 0.00 N ATOM 125 CA CYS A 8 24.810 20.873 26.628 1.00 0.00 C ATOM 126 C CYS A 8 25.997 20.579 27.561 1.00 0.00 C ATOM 127 O CYS A 8 26.553 19.487 27.510 1.00 0.00 O ATOM 128 CB CYS A 8 25.135 21.982 25.621 1.00 0.00 C ATOM 129 SG CYS A 8 26.682 21.770 24.698 1.00 0.00 S ATOM 0 H CYS A 8 23.249 22.167 27.147 1.00 0.00 H new ATOM 0 HA CYS A 8 24.615 19.951 26.081 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.314 22.053 24.908 1.00 0.00 H new ATOM 0 HB3 CYS A 8 25.178 22.932 26.154 1.00 0.00 H new ATOM 134 N GLU A 9 26.342 21.487 28.480 1.00 0.00 N ATOM 135 CA GLU A 9 27.454 21.305 29.428 1.00 0.00 C ATOM 136 C GLU A 9 27.327 20.059 30.314 1.00 0.00 C ATOM 137 O GLU A 9 28.323 19.364 30.518 1.00 0.00 O ATOM 138 CB GLU A 9 27.553 22.527 30.343 1.00 0.00 C ATOM 139 CG GLU A 9 28.102 23.777 29.649 1.00 0.00 C ATOM 140 CD GLU A 9 27.846 25.054 30.465 1.00 0.00 C ATOM 141 OE1 GLU A 9 28.431 26.111 30.133 1.00 0.00 O ATOM 142 OE2 GLU A 9 27.086 25.026 31.466 1.00 0.00 O1- ATOM 0 H GLU A 9 25.856 22.377 28.590 1.00 0.00 H new ATOM 0 HA GLU A 9 28.346 21.178 28.815 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.564 22.750 30.744 1.00 0.00 H new ATOM 0 HB3 GLU A 9 28.193 22.283 31.191 1.00 0.00 H new ATOM 0 HG2 GLU A 9 29.174 23.660 29.488 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.641 23.877 28.666 1.00 0.00 H new ATOM 149 N LEU A 10 26.133 19.743 30.828 1.00 0.00 N ATOM 150 CA LEU A 10 25.893 18.530 31.626 1.00 0.00 C ATOM 151 C LEU A 10 25.996 17.269 30.763 1.00 0.00 C ATOM 152 O LEU A 10 26.575 16.270 31.193 1.00 0.00 O ATOM 153 CB LEU A 10 24.512 18.607 32.301 1.00 0.00 C ATOM 154 CG LEU A 10 24.380 19.780 33.284 1.00 0.00 C ATOM 155 CD1 LEU A 10 22.924 19.970 33.696 1.00 0.00 C ATOM 156 CD2 LEU A 10 25.220 19.592 34.549 1.00 0.00 C ATOM 0 H LEU A 10 25.302 20.321 30.703 1.00 0.00 H new ATOM 0 HA LEU A 10 26.663 18.471 32.396 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.744 18.698 31.533 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.322 17.674 32.832 1.00 0.00 H new ATOM 0 HG LEU A 10 24.749 20.660 32.756 1.00 0.00 H new ATOM 0 HD11 LEU A 10 22.849 20.805 34.393 1.00 0.00 H new ATOM 0 HD12 LEU A 10 22.320 20.179 32.813 1.00 0.00 H new ATOM 0 HD13 LEU A 10 22.561 19.062 34.178 1.00 0.00 H new ATOM 0 HD21 LEU A 10 25.086 20.452 35.206 1.00 0.00 H new ATOM 0 HD22 LEU A 10 24.901 18.687 35.066 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.272 19.503 34.277 1.00 0.00 H new ATOM 168 N SER A 11 25.500 17.341 29.528 1.00 0.00 N ATOM 169 CA SER A 11 25.642 16.266 28.529 1.00 0.00 C ATOM 170 C SER A 11 27.101 16.041 28.108 1.00 0.00 C ATOM 171 O SER A 11 27.500 14.904 27.850 1.00 0.00 O ATOM 172 CB SER A 11 24.785 16.551 27.290 1.00 0.00 C ATOM 173 OG SER A 11 23.428 16.753 27.644 1.00 0.00 O ATOM 0 H SER A 11 24.983 18.150 29.184 1.00 0.00 H new ATOM 0 HA SER A 11 25.291 15.353 29.010 1.00 0.00 H new ATOM 0 HB2 SER A 11 25.165 17.434 26.776 1.00 0.00 H new ATOM 0 HB3 SER A 11 24.862 15.718 26.591 1.00 0.00 H new ATOM 0 HG SER A 11 23.312 17.663 27.989 1.00 0.00 H new ATOM 179 N CYS A 12 27.926 17.092 28.090 1.00 0.00 N ATOM 180 CA CYS A 12 29.376 17.000 27.919 1.00 0.00 C ATOM 181 C CYS A 12 30.079 16.479 29.182 1.00 0.00 C ATOM 182 O CYS A 12 31.042 15.715 29.073 1.00 0.00 O ATOM 183 CB CYS A 12 29.942 18.371 27.522 1.00 0.00 C ATOM 184 SG CYS A 12 29.252 19.130 26.025 1.00 0.00 S ATOM 0 H CYS A 12 27.595 18.051 28.196 1.00 0.00 H new ATOM 0 HA CYS A 12 29.569 16.279 27.124 1.00 0.00 H new ATOM 0 HB2 CYS A 12 29.788 19.058 28.354 1.00 0.00 H new ATOM 0 HB3 CYS A 12 31.019 18.269 27.388 1.00 0.00 H new ATOM 189 N ARG A 13 29.582 16.804 30.387 1.00 0.00 N ATOM 190 CA ARG A 13 30.122 16.289 31.660 1.00 0.00 C ATOM 191 C ARG A 13 29.962 14.768 31.770 1.00 0.00 C ATOM 192 O ARG A 13 30.841 14.113 32.324 1.00 0.00 O ATOM 193 CB ARG A 13 29.513 17.048 32.858 1.00 0.00 C ATOM 194 CG ARG A 13 30.376 16.907 34.130 1.00 0.00 C ATOM 195 CD ARG A 13 29.910 17.799 35.292 1.00 0.00 C ATOM 196 NE ARG A 13 28.580 17.415 35.799 1.00 0.00 N ATOM 197 CZ ARG A 13 27.915 17.978 36.791 1.00 0.00 C ATOM 198 NH1 ARG A 13 28.401 18.954 37.501 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 26.725 17.568 37.101 1.00 0.00 N ATOM 0 H ARG A 13 28.790 17.435 30.508 1.00 0.00 H new ATOM 0 HA ARG A 13 31.196 16.477 31.678 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.410 18.103 32.605 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.510 16.669 33.056 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.363 15.866 34.454 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.410 17.152 33.887 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.635 17.742 36.104 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.883 18.837 34.961 1.00 0.00 H new ATOM 0 HE ARG A 13 28.125 16.630 35.333 1.00 0.00 H new ATOM 0 HH11 ARG A 13 29.333 19.316 37.300 1.00 0.00 H new ATOM 0 HH12 ARG A 13 27.850 19.358 38.258 1.00 0.00 H new ATOM 0 HH21 ARG A 13 26.296 16.805 36.577 1.00 0.00 H new ATOM 0 HH22 ARG A 13 26.218 18.008 37.869 1.00 0.00 H new ATOM 213 N SER A 14 28.938 14.182 31.138 1.00 0.00 N ATOM 214 CA SER A 14 28.801 12.722 30.968 1.00 0.00 C ATOM 215 C SER A 14 30.016 12.106 30.244 1.00 0.00 C ATOM 216 O SER A 14 30.462 11.011 30.593 1.00 0.00 O ATOM 217 CB SER A 14 27.523 12.381 30.181 1.00 0.00 C ATOM 218 OG SER A 14 26.382 13.029 30.720 1.00 0.00 O ATOM 0 H SER A 14 28.170 14.710 30.724 1.00 0.00 H new ATOM 0 HA SER A 14 28.743 12.296 31.970 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.649 12.675 29.139 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.367 11.302 30.192 1.00 0.00 H new ATOM 0 HG SER A 14 25.591 12.790 30.193 1.00 0.00 H new ATOM 224 N LEU A 15 30.597 12.827 29.272 1.00 0.00 N ATOM 225 CA LEU A 15 31.819 12.447 28.540 1.00 0.00 C ATOM 226 C LEU A 15 33.115 12.744 29.315 1.00 0.00 C ATOM 227 O LEU A 15 34.134 12.096 29.067 1.00 0.00 O ATOM 228 CB LEU A 15 31.900 13.211 27.202 1.00 0.00 C ATOM 229 CG LEU A 15 30.625 13.289 26.355 1.00 0.00 C ATOM 230 CD1 LEU A 15 30.884 14.184 25.143 1.00 0.00 C ATOM 231 CD2 LEU A 15 30.182 11.904 25.883 1.00 0.00 C ATOM 0 H LEU A 15 30.217 13.722 28.962 1.00 0.00 H new ATOM 0 HA LEU A 15 31.744 11.370 28.389 1.00 0.00 H new ATOM 0 HB2 LEU A 15 32.225 14.229 27.415 1.00 0.00 H new ATOM 0 HB3 LEU A 15 32.679 12.748 26.596 1.00 0.00 H new ATOM 0 HG LEU A 15 29.827 13.705 26.970 1.00 0.00 H new ATOM 0 HD11 LEU A 15 29.981 14.244 24.536 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.161 15.183 25.481 1.00 0.00 H new ATOM 0 HD13 LEU A 15 31.695 13.764 24.547 1.00 0.00 H new ATOM 0 HD21 LEU A 15 29.275 11.996 25.285 1.00 0.00 H new ATOM 0 HD22 LEU A 15 30.971 11.456 25.279 1.00 0.00 H new ATOM 0 HD23 LEU A 15 29.984 11.271 26.748 1.00 0.00 H new ATOM 243 N GLY A 16 33.078 13.741 30.208 1.00 0.00 N ATOM 244 CA GLY A 16 34.215 14.269 30.971 1.00 0.00 C ATOM 245 C GLY A 16 34.646 15.699 30.593 1.00 0.00 C ATOM 246 O GLY A 16 35.704 16.145 31.042 1.00 0.00 O ATOM 0 H GLY A 16 32.208 14.226 30.429 1.00 0.00 H new ATOM 0 HA2 GLY A 16 33.962 14.250 32.031 1.00 0.00 H new ATOM 0 HA3 GLY A 16 35.066 13.601 30.835 1.00 0.00 H new ATOM 250 N LEU A 17 33.879 16.426 29.764 1.00 0.00 N ATOM 251 CA LEU A 17 34.288 17.732 29.218 1.00 0.00 C ATOM 252 C LEU A 17 33.238 18.860 29.335 1.00 0.00 C ATOM 253 O LEU A 17 32.103 18.655 29.767 1.00 0.00 O ATOM 254 CB LEU A 17 34.906 17.575 27.805 1.00 0.00 C ATOM 255 CG LEU A 17 34.282 16.561 26.825 1.00 0.00 C ATOM 256 CD1 LEU A 17 34.588 16.984 25.388 1.00 0.00 C ATOM 257 CD2 LEU A 17 34.870 15.152 26.961 1.00 0.00 C ATOM 0 H LEU A 17 32.956 16.125 29.452 1.00 0.00 H new ATOM 0 HA LEU A 17 35.077 18.096 29.876 1.00 0.00 H new ATOM 0 HB2 LEU A 17 34.883 18.553 27.325 1.00 0.00 H new ATOM 0 HB3 LEU A 17 35.955 17.307 27.932 1.00 0.00 H new ATOM 0 HG LEU A 17 33.217 16.545 27.057 1.00 0.00 H new ATOM 0 HD11 LEU A 17 34.147 16.267 24.696 1.00 0.00 H new ATOM 0 HD12 LEU A 17 34.168 17.973 25.203 1.00 0.00 H new ATOM 0 HD13 LEU A 17 35.667 17.014 25.240 1.00 0.00 H new ATOM 0 HD21 LEU A 17 34.389 14.486 26.244 1.00 0.00 H new ATOM 0 HD22 LEU A 17 35.942 15.184 26.764 1.00 0.00 H new ATOM 0 HD23 LEU A 17 34.698 14.782 27.972 1.00 0.00 H new ATOM 269 N LEU A 18 33.647 20.088 29.000 1.00 0.00 N ATOM 270 CA LEU A 18 32.809 21.296 28.999 1.00 0.00 C ATOM 271 C LEU A 18 32.047 21.462 27.671 1.00 0.00 C ATOM 272 O LEU A 18 32.420 20.877 26.653 1.00 0.00 O ATOM 273 CB LEU A 18 33.665 22.537 29.329 1.00 0.00 C ATOM 274 CG LEU A 18 33.894 22.758 30.839 1.00 0.00 C ATOM 275 CD1 LEU A 18 34.853 21.750 31.475 1.00 0.00 C ATOM 276 CD2 LEU A 18 34.467 24.156 31.067 1.00 0.00 C ATOM 0 H LEU A 18 34.607 20.277 28.711 1.00 0.00 H new ATOM 0 HA LEU A 18 32.053 21.188 29.777 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.632 22.440 28.836 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.182 23.420 28.912 1.00 0.00 H new ATOM 0 HG LEU A 18 32.920 22.629 31.311 1.00 0.00 H new ATOM 0 HD11 LEU A 18 34.962 21.972 32.537 1.00 0.00 H new ATOM 0 HD12 LEU A 18 34.455 20.743 31.354 1.00 0.00 H new ATOM 0 HD13 LEU A 18 35.826 21.817 30.989 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.629 24.313 32.133 1.00 0.00 H new ATOM 0 HD22 LEU A 18 35.415 24.251 30.538 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.766 24.902 30.693 1.00 0.00 H new ATOM 288 N GLY A 19 30.973 22.263 27.689 1.00 0.00 N ATOM 289 CA GLY A 19 30.074 22.494 26.549 1.00 0.00 C ATOM 290 C GLY A 19 29.928 23.960 26.120 1.00 0.00 C ATOM 291 O GLY A 19 30.132 24.884 26.917 1.00 0.00 O ATOM 0 H GLY A 19 30.697 22.784 28.522 1.00 0.00 H new ATOM 0 HA2 GLY A 19 30.436 21.917 25.698 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.087 22.105 26.800 1.00 0.00 H new ATOM 295 N LYS A 20 29.571 24.135 24.841 1.00 0.00 N ATOM 296 CA LYS A 20 29.319 25.389 24.103 1.00 0.00 C ATOM 297 C LYS A 20 28.098 25.249 23.181 1.00 0.00 C ATOM 298 O LYS A 20 27.723 24.133 22.837 1.00 0.00 O ATOM 299 CB LYS A 20 30.516 25.682 23.199 1.00 0.00 C ATOM 300 CG LYS A 20 31.781 26.084 23.960 1.00 0.00 C ATOM 301 CD LYS A 20 33.002 25.584 23.193 1.00 0.00 C ATOM 302 CE LYS A 20 33.175 26.143 21.772 1.00 0.00 C ATOM 303 NZ LYS A 20 33.218 27.623 21.743 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.437 23.326 24.234 1.00 0.00 H new ATOM 0 HA LYS A 20 29.151 26.180 24.834 1.00 0.00 H new ATOM 0 HB2 LYS A 20 30.730 24.798 22.598 1.00 0.00 H new ATOM 0 HB3 LYS A 20 30.250 26.481 22.507 1.00 0.00 H new ATOM 0 HG2 LYS A 20 31.825 27.167 24.072 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.767 25.660 24.964 1.00 0.00 H new ATOM 0 HD2 LYS A 20 33.894 25.827 23.770 1.00 0.00 H new ATOM 0 HD3 LYS A 20 32.949 24.497 23.131 1.00 0.00 H new ATOM 0 HE2 LYS A 20 34.094 25.748 21.340 1.00 0.00 H new ATOM 0 HE3 LYS A 20 32.353 25.795 21.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 33.336 27.948 20.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 32.331 28.004 22.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 34.018 27.958 22.317 1.00 0.00 H new ATOM 317 N CYS A 21 27.545 26.365 22.702 1.00 0.00 N ATOM 318 CA CYS A 21 26.567 26.376 21.605 1.00 0.00 C ATOM 319 C CYS A 21 27.183 27.015 20.342 1.00 0.00 C ATOM 320 O CYS A 21 27.868 28.044 20.434 1.00 0.00 O ATOM 321 CB CYS A 21 25.268 27.086 22.024 1.00 0.00 C ATOM 322 SG CYS A 21 24.000 27.042 20.724 1.00 0.00 S ATOM 0 H CYS A 21 27.762 27.293 23.064 1.00 0.00 H new ATOM 0 HA CYS A 21 26.305 25.345 21.367 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.876 26.616 22.926 1.00 0.00 H new ATOM 0 HB3 CYS A 21 25.490 28.123 22.276 1.00 0.00 H new ATOM 327 N ILE A 22 26.938 26.436 19.165 1.00 0.00 N ATOM 328 CA ILE A 22 27.317 26.992 17.856 1.00 0.00 C ATOM 329 C ILE A 22 26.309 26.599 16.761 1.00 0.00 C ATOM 330 O ILE A 22 25.929 25.432 16.648 1.00 0.00 O ATOM 331 CB ILE A 22 28.767 26.582 17.522 1.00 0.00 C ATOM 332 CG1 ILE A 22 29.260 27.330 16.270 1.00 0.00 C ATOM 333 CG2 ILE A 22 28.948 25.060 17.372 1.00 0.00 C ATOM 334 CD1 ILE A 22 30.778 27.241 16.100 1.00 0.00 C ATOM 0 H ILE A 22 26.456 25.540 19.090 1.00 0.00 H new ATOM 0 HA ILE A 22 27.284 28.081 17.902 1.00 0.00 H new ATOM 0 HB ILE A 22 29.382 26.872 18.374 1.00 0.00 H new ATOM 0 HG12 ILE A 22 28.773 26.916 15.387 1.00 0.00 H new ATOM 0 HG13 ILE A 22 28.965 28.377 16.335 1.00 0.00 H new ATOM 0 HG21 ILE A 22 29.989 24.839 17.138 1.00 0.00 H new ATOM 0 HG22 ILE A 22 28.673 24.567 18.305 1.00 0.00 H new ATOM 0 HG23 ILE A 22 28.310 24.695 16.567 1.00 0.00 H new ATOM 0 HD11 ILE A 22 31.076 27.784 15.203 1.00 0.00 H new ATOM 0 HD12 ILE A 22 31.268 27.680 16.969 1.00 0.00 H new ATOM 0 HD13 ILE A 22 31.073 26.196 16.006 1.00 0.00 H new ATOM 346 N GLY A 23 25.842 27.570 15.967 1.00 0.00 N ATOM 347 CA GLY A 23 24.799 27.353 14.952 1.00 0.00 C ATOM 348 C GLY A 23 23.494 26.747 15.508 1.00 0.00 C ATOM 349 O GLY A 23 22.895 25.880 14.865 1.00 0.00 O ATOM 0 H GLY A 23 26.177 28.533 16.009 1.00 0.00 H new ATOM 0 HA2 GLY A 23 24.570 28.305 14.473 1.00 0.00 H new ATOM 0 HA3 GLY A 23 25.192 26.694 14.178 1.00 0.00 H new ATOM 353 N GLU A 24 23.093 27.150 16.723 1.00 0.00 N ATOM 354 CA GLU A 24 21.963 26.598 17.494 1.00 0.00 C ATOM 355 C GLU A 24 22.076 25.073 17.764 1.00 0.00 C ATOM 356 O GLU A 24 21.059 24.393 17.917 1.00 0.00 O ATOM 357 CB GLU A 24 20.613 27.029 16.879 1.00 0.00 C ATOM 358 CG GLU A 24 20.456 28.528 16.537 1.00 0.00 C ATOM 359 CD GLU A 24 20.377 29.464 17.752 1.00 0.00 C ATOM 360 OE1 GLU A 24 21.433 29.808 18.341 1.00 0.00 O ATOM 361 OE2 GLU A 24 19.270 29.906 18.137 1.00 0.00 O1- ATOM 0 H GLU A 24 23.568 27.904 17.220 1.00 0.00 H new ATOM 0 HA GLU A 24 22.010 27.037 18.491 1.00 0.00 H new ATOM 0 HB2 GLU A 24 20.455 26.453 15.967 1.00 0.00 H new ATOM 0 HB3 GLU A 24 19.819 26.753 17.573 1.00 0.00 H new ATOM 0 HG2 GLU A 24 21.297 28.834 15.915 1.00 0.00 H new ATOM 0 HG3 GLU A 24 19.554 28.657 15.938 1.00 0.00 H new ATOM 368 N GLU A 25 23.294 24.516 17.880 1.00 0.00 N ATOM 369 CA GLU A 25 23.569 23.138 18.343 1.00 0.00 C ATOM 370 C GLU A 25 24.752 23.073 19.338 1.00 0.00 C ATOM 371 O GLU A 25 25.682 23.877 19.276 1.00 0.00 O ATOM 372 CB GLU A 25 23.773 22.203 17.131 1.00 0.00 C ATOM 373 CG GLU A 25 23.953 20.722 17.505 1.00 0.00 C ATOM 374 CD GLU A 25 24.181 19.830 16.279 1.00 0.00 C ATOM 375 OE1 GLU A 25 23.232 19.119 15.854 1.00 0.00 O ATOM 376 OE2 GLU A 25 25.314 19.806 15.739 1.00 0.00 O1- ATOM 0 H GLU A 25 24.145 25.027 17.647 1.00 0.00 H new ATOM 0 HA GLU A 25 22.699 22.790 18.900 1.00 0.00 H new ATOM 0 HB2 GLU A 25 22.916 22.297 16.465 1.00 0.00 H new ATOM 0 HB3 GLU A 25 24.648 22.535 16.573 1.00 0.00 H new ATOM 0 HG2 GLU A 25 24.799 20.623 18.185 1.00 0.00 H new ATOM 0 HG3 GLU A 25 23.070 20.376 18.042 1.00 0.00 H new ATOM 383 N CYS A 26 24.718 22.108 20.263 1.00 0.00 N ATOM 384 CA CYS A 26 25.773 21.832 21.245 1.00 0.00 C ATOM 385 C CYS A 26 27.117 21.412 20.605 1.00 0.00 C ATOM 386 O CYS A 26 27.145 20.734 19.570 1.00 0.00 O ATOM 387 CB CYS A 26 25.232 20.763 22.209 1.00 0.00 C ATOM 388 SG CYS A 26 26.343 20.152 23.511 1.00 0.00 S ATOM 0 H CYS A 26 23.925 21.473 20.352 1.00 0.00 H new ATOM 0 HA CYS A 26 26.011 22.750 21.783 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.342 21.167 22.691 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.912 19.908 21.614 1.00 0.00 H new ATOM 393 N GLU A 27 28.229 21.766 21.257 1.00 0.00 N ATOM 394 CA GLU A 27 29.610 21.448 20.882 1.00 0.00 C ATOM 395 C GLU A 27 30.441 21.270 22.171 1.00 0.00 C ATOM 396 O GLU A 27 30.669 22.238 22.900 1.00 0.00 O ATOM 397 CB GLU A 27 30.107 22.611 19.995 1.00 0.00 C ATOM 398 CG GLU A 27 31.597 22.643 19.613 1.00 0.00 C ATOM 399 CD GLU A 27 32.000 21.719 18.448 1.00 0.00 C ATOM 400 OE1 GLU A 27 33.197 21.721 18.059 1.00 0.00 O ATOM 401 OE2 GLU A 27 31.134 21.032 17.859 1.00 0.00 O1- ATOM 0 H GLU A 27 28.186 22.317 22.114 1.00 0.00 H new ATOM 0 HA GLU A 27 29.699 20.518 20.320 1.00 0.00 H new ATOM 0 HB2 GLU A 27 29.526 22.599 19.073 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.873 23.545 20.507 1.00 0.00 H new ATOM 0 HG2 GLU A 27 31.866 23.667 19.352 1.00 0.00 H new ATOM 0 HG3 GLU A 27 32.185 22.372 20.490 1.00 0.00 H new ATOM 408 N CYS A 28 30.871 20.044 22.495 1.00 0.00 N ATOM 409 CA CYS A 28 31.735 19.787 23.656 1.00 0.00 C ATOM 410 C CYS A 28 33.221 20.021 23.322 1.00 0.00 C ATOM 411 O CYS A 28 33.650 19.698 22.212 1.00 0.00 O ATOM 412 CB CYS A 28 31.518 18.361 24.179 1.00 0.00 C ATOM 413 SG CYS A 28 29.805 17.890 24.517 1.00 0.00 S ATOM 0 H CYS A 28 30.632 19.207 21.964 1.00 0.00 H new ATOM 0 HA CYS A 28 31.459 20.495 24.438 1.00 0.00 H new ATOM 0 HB2 CYS A 28 31.929 17.662 23.450 1.00 0.00 H new ATOM 0 HB3 CYS A 28 32.094 18.240 25.096 1.00 0.00 H new ATOM 418 N VAL A 29 34.035 20.504 24.272 1.00 0.00 N ATOM 419 CA VAL A 29 35.477 20.749 24.058 1.00 0.00 C ATOM 420 C VAL A 29 36.375 20.383 25.263 1.00 0.00 C ATOM 421 O VAL A 29 36.016 20.664 26.410 1.00 0.00 O ATOM 422 CB VAL A 29 35.772 22.199 23.620 1.00 0.00 C ATOM 423 CG1 VAL A 29 35.160 22.546 22.258 1.00 0.00 C ATOM 424 CG2 VAL A 29 35.348 23.255 24.647 1.00 0.00 C ATOM 0 H VAL A 29 33.716 20.737 25.212 1.00 0.00 H new ATOM 0 HA VAL A 29 35.735 20.068 23.247 1.00 0.00 H new ATOM 0 HB VAL A 29 36.858 22.230 23.538 1.00 0.00 H new ATOM 0 HG11 VAL A 29 35.401 23.578 22.003 1.00 0.00 H new ATOM 0 HG12 VAL A 29 35.566 21.880 21.496 1.00 0.00 H new ATOM 0 HG13 VAL A 29 34.078 22.427 22.305 1.00 0.00 H new ATOM 0 HG21 VAL A 29 35.588 24.248 24.268 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.274 23.183 24.821 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.880 23.086 25.583 1.00 0.00 H new ATOM 434 N PRO A 30 37.583 19.821 25.028 1.00 0.00 N ATOM 435 CA PRO A 30 38.576 19.492 26.066 1.00 0.00 C ATOM 436 C PRO A 30 39.433 20.692 26.528 1.00 0.00 C ATOM 437 O PRO A 30 40.287 20.546 27.409 1.00 0.00 O ATOM 438 CB PRO A 30 39.456 18.421 25.418 1.00 0.00 C ATOM 439 CG PRO A 30 39.494 18.847 23.952 1.00 0.00 C ATOM 440 CD PRO A 30 38.089 19.404 23.723 1.00 0.00 C ATOM 0 HA PRO A 30 38.075 19.163 26.976 1.00 0.00 H new ATOM 0 HB2 PRO A 30 40.453 18.398 25.857 1.00 0.00 H new ATOM 0 HB3 PRO A 30 39.032 17.424 25.538 1.00 0.00 H new ATOM 0 HG2 PRO A 30 40.262 19.599 23.769 1.00 0.00 H new ATOM 0 HG3 PRO A 30 39.708 18.006 23.292 1.00 0.00 H new ATOM 0 HD2 PRO A 30 38.115 20.246 23.031 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.441 18.648 23.281 1.00 0.00 H new ATOM 448 N TYR A 31 39.237 21.863 25.910 1.00 0.00 N ATOM 449 CA TYR A 31 39.961 23.121 26.150 1.00 0.00 C ATOM 450 C TYR A 31 39.630 23.737 27.517 1.00 0.00 C ATOM 451 O TYR A 31 38.463 24.120 27.755 1.00 0.00 O ATOM 452 CB TYR A 31 39.690 24.101 24.991 1.00 0.00 C ATOM 453 CG TYR A 31 39.735 23.527 23.577 1.00 0.00 C ATOM 454 CD1 TYR A 31 40.714 22.580 23.200 1.00 0.00 C ATOM 455 CD2 TYR A 31 38.755 23.926 22.645 1.00 0.00 C ATOM 456 CE1 TYR A 31 40.689 22.011 21.908 1.00 0.00 C ATOM 457 CE2 TYR A 31 38.725 23.358 21.356 1.00 0.00 C ATOM 458 CZ TYR A 31 39.689 22.398 20.986 1.00 0.00 C ATOM 459 OH TYR A 31 39.673 21.887 19.727 1.00 0.00 O ATOM 460 OXT TYR A 31 40.535 23.774 28.387 1.00 0.00 O1- ATOM 0 H TYR A 31 38.527 21.966 25.185 1.00 0.00 H new ATOM 0 HA TYR A 31 41.028 22.902 26.180 1.00 0.00 H new ATOM 0 HB2 TYR A 31 38.707 24.546 25.146 1.00 0.00 H new ATOM 0 HB3 TYR A 31 40.419 24.909 25.053 1.00 0.00 H new ATOM 0 HD1 TYR A 31 41.483 22.291 23.901 1.00 0.00 H new ATOM 0 HD2 TYR A 31 38.023 24.671 22.921 1.00 0.00 H new ATOM 0 HE1 TYR A 31 41.433 21.281 21.624 1.00 0.00 H new ATOM 0 HE2 TYR A 31 37.964 23.658 20.651 1.00 0.00 H new ATOM 0 HH TYR A 31 38.916 22.263 19.231 1.00 0.00 H new TER 470 TYR A 31