USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 239 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+ 151:sc= 0.00186 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot -20:sc= 0.0727 USER MOD Single : A 14 SER OG : rot -87:sc= 0.158 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -169:sc= 0.979 (180deg=0.888) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 16.756 29.239 21.460 1.00 0.00 N ATOM 2 CA ALA A 1 16.812 30.493 20.678 1.00 0.00 C ATOM 3 C ALA A 1 17.683 30.305 19.435 1.00 0.00 C ATOM 4 O ALA A 1 18.781 29.759 19.535 1.00 0.00 O ATOM 5 CB ALA A 1 17.320 31.656 21.536 1.00 0.00 C ATOM 0 H1 ALA A 1 16.616 29.463 22.466 1.00 0.00 H new ATOM 0 H2 ALA A 1 15.965 28.654 21.122 1.00 0.00 H new ATOM 0 H3 ALA A 1 17.647 28.716 21.342 1.00 0.00 H new ATOM 0 HA ALA A 1 15.801 30.741 20.355 1.00 0.00 H new ATOM 0 HB1 ALA A 1 17.351 32.565 20.935 1.00 0.00 H new ATOM 0 HB2 ALA A 1 16.650 31.803 22.383 1.00 0.00 H new ATOM 0 HB3 ALA A 1 18.321 31.428 21.901 1.00 0.00 H new ATOM 13 N PHE A 2 17.206 30.730 18.261 1.00 0.00 N ATOM 14 CA PHE A 2 17.856 30.468 16.965 1.00 0.00 C ATOM 15 C PHE A 2 19.055 31.386 16.655 1.00 0.00 C ATOM 16 O PHE A 2 19.146 32.516 17.148 1.00 0.00 O ATOM 17 CB PHE A 2 16.818 30.570 15.836 1.00 0.00 C ATOM 18 CG PHE A 2 15.571 29.738 16.058 1.00 0.00 C ATOM 19 CD1 PHE A 2 15.591 28.350 15.824 1.00 0.00 C ATOM 20 CD2 PHE A 2 14.396 30.353 16.529 1.00 0.00 C ATOM 21 CE1 PHE A 2 14.441 27.580 16.075 1.00 0.00 C ATOM 22 CE2 PHE A 2 13.251 29.582 16.785 1.00 0.00 C ATOM 23 CZ PHE A 2 13.273 28.195 16.556 1.00 0.00 C ATOM 0 H PHE A 2 16.347 31.273 18.179 1.00 0.00 H new ATOM 0 HA PHE A 2 18.263 29.459 17.032 1.00 0.00 H new ATOM 0 HB2 PHE A 2 16.528 31.614 15.718 1.00 0.00 H new ATOM 0 HB3 PHE A 2 17.285 30.262 14.900 1.00 0.00 H new ATOM 0 HD1 PHE A 2 16.488 27.877 15.452 1.00 0.00 H new ATOM 0 HD2 PHE A 2 14.375 31.420 16.694 1.00 0.00 H new ATOM 0 HE1 PHE A 2 14.456 26.515 15.898 1.00 0.00 H new ATOM 0 HE2 PHE A 2 12.354 30.054 17.158 1.00 0.00 H new ATOM 0 HZ PHE A 2 12.391 27.602 16.750 1.00 0.00 H new ATOM 33 N CYS A 3 19.953 30.914 15.787 1.00 0.00 N ATOM 34 CA CYS A 3 21.066 31.684 15.223 1.00 0.00 C ATOM 35 C CYS A 3 20.622 32.657 14.107 1.00 0.00 C ATOM 36 O CYS A 3 19.671 32.388 13.370 1.00 0.00 O ATOM 37 CB CYS A 3 22.120 30.689 14.704 1.00 0.00 C ATOM 38 SG CYS A 3 21.559 29.584 13.372 1.00 0.00 S ATOM 0 H CYS A 3 19.925 29.953 15.446 1.00 0.00 H new ATOM 0 HA CYS A 3 21.486 32.314 16.007 1.00 0.00 H new ATOM 0 HB2 CYS A 3 22.982 31.252 14.347 1.00 0.00 H new ATOM 0 HB3 CYS A 3 22.462 30.079 15.540 1.00 0.00 H new ATOM 43 N ASN A 4 21.366 33.757 13.947 1.00 0.00 N ATOM 44 CA ASN A 4 21.274 34.711 12.832 1.00 0.00 C ATOM 45 C ASN A 4 22.645 34.785 12.135 1.00 0.00 C ATOM 46 O ASN A 4 23.660 35.048 12.789 1.00 0.00 O ATOM 47 CB ASN A 4 20.792 36.077 13.348 1.00 0.00 C ATOM 48 CG ASN A 4 19.442 35.966 14.030 1.00 0.00 C ATOM 49 OD1 ASN A 4 18.453 35.558 13.437 1.00 0.00 O ATOM 50 ND2 ASN A 4 19.359 36.284 15.299 1.00 0.00 N ATOM 0 H ASN A 4 22.083 34.020 14.623 1.00 0.00 H new ATOM 0 HA ASN A 4 20.540 34.381 12.096 1.00 0.00 H new ATOM 0 HB2 ASN A 4 21.523 36.482 14.048 1.00 0.00 H new ATOM 0 HB3 ASN A 4 20.725 36.779 12.517 1.00 0.00 H new ATOM 0 HD21 ASN A 4 18.470 36.191 15.791 1.00 0.00 H new ATOM 0 HD22 ASN A 4 20.183 36.624 15.794 1.00 0.00 H new ATOM 57 N LEU A 5 22.693 34.554 10.820 1.00 0.00 N ATOM 58 CA LEU A 5 23.951 34.305 10.105 1.00 0.00 C ATOM 59 C LEU A 5 24.841 35.539 9.951 1.00 0.00 C ATOM 60 O LEU A 5 26.002 35.490 10.352 1.00 0.00 O ATOM 61 CB LEU A 5 23.661 33.627 8.754 1.00 0.00 C ATOM 62 CG LEU A 5 23.564 32.096 8.878 1.00 0.00 C ATOM 63 CD1 LEU A 5 22.371 31.604 9.704 1.00 0.00 C ATOM 64 CD2 LEU A 5 23.457 31.475 7.489 1.00 0.00 C ATOM 0 H LEU A 5 21.867 34.534 10.222 1.00 0.00 H new ATOM 0 HA LEU A 5 24.537 33.627 10.726 1.00 0.00 H new ATOM 0 HB2 LEU A 5 22.728 34.016 8.348 1.00 0.00 H new ATOM 0 HB3 LEU A 5 24.449 33.883 8.045 1.00 0.00 H new ATOM 0 HG LEU A 5 24.470 31.789 9.400 1.00 0.00 H new ATOM 0 HD11 LEU A 5 22.378 30.515 9.741 1.00 0.00 H new ATOM 0 HD12 LEU A 5 22.441 32.002 10.717 1.00 0.00 H new ATOM 0 HD13 LEU A 5 21.444 31.945 9.243 1.00 0.00 H new ATOM 0 HD21 LEU A 5 23.388 30.391 7.579 1.00 0.00 H new ATOM 0 HD22 LEU A 5 22.566 31.854 6.988 1.00 0.00 H new ATOM 0 HD23 LEU A 5 24.340 31.735 6.905 1.00 0.00 H new ATOM 76 N ARG A 6 24.326 36.662 9.442 1.00 0.00 N ATOM 77 CA ARG A 6 25.136 37.886 9.300 1.00 0.00 C ATOM 78 C ARG A 6 25.640 38.392 10.651 1.00 0.00 C ATOM 79 O ARG A 6 26.805 38.759 10.779 1.00 0.00 O ATOM 80 CB ARG A 6 24.363 38.977 8.536 1.00 0.00 C ATOM 81 CG ARG A 6 25.187 40.253 8.249 1.00 0.00 C ATOM 82 CD ARG A 6 26.499 39.926 7.523 1.00 0.00 C ATOM 83 NE ARG A 6 27.308 41.106 7.195 1.00 0.00 N ATOM 84 CZ ARG A 6 28.561 41.079 6.782 1.00 0.00 C ATOM 85 NH1 ARG A 6 29.221 39.968 6.601 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 29.159 42.208 6.560 1.00 0.00 N ATOM 0 H ARG A 6 23.362 36.754 9.123 1.00 0.00 H new ATOM 0 HA ARG A 6 26.016 37.630 8.709 1.00 0.00 H new ATOM 0 HB2 ARG A 6 24.013 38.564 7.590 1.00 0.00 H new ATOM 0 HB3 ARG A 6 23.479 39.251 9.111 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.596 40.940 7.643 1.00 0.00 H new ATOM 0 HG3 ARG A 6 25.407 40.764 9.187 1.00 0.00 H new ATOM 0 HD2 ARG A 6 27.090 39.254 8.146 1.00 0.00 H new ATOM 0 HD3 ARG A 6 26.269 39.388 6.603 1.00 0.00 H new ATOM 0 HE ARG A 6 26.866 42.020 7.294 1.00 0.00 H new ATOM 0 HH11 ARG A 6 28.769 39.071 6.780 1.00 0.00 H new ATOM 0 HH12 ARG A 6 30.189 39.996 6.280 1.00 0.00 H new ATOM 0 HH21 ARG A 6 28.661 43.086 6.705 1.00 0.00 H new ATOM 0 HH22 ARG A 6 30.127 42.218 6.240 1.00 0.00 H new ATOM 100 N ARG A 7 24.798 38.315 11.685 1.00 0.00 N ATOM 101 CA ARG A 7 25.189 38.594 13.075 1.00 0.00 C ATOM 102 C ARG A 7 26.332 37.685 13.547 1.00 0.00 C ATOM 103 O ARG A 7 27.268 38.157 14.180 1.00 0.00 O ATOM 104 CB ARG A 7 23.942 38.458 13.967 1.00 0.00 C ATOM 105 CG ARG A 7 24.039 39.242 15.282 1.00 0.00 C ATOM 106 CD ARG A 7 23.463 40.663 15.209 1.00 0.00 C ATOM 107 NE ARG A 7 24.213 41.555 14.307 1.00 0.00 N ATOM 108 CZ ARG A 7 23.761 42.124 13.205 1.00 0.00 C ATOM 109 NH1 ARG A 7 22.660 41.774 12.613 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 24.418 43.079 12.630 1.00 0.00 N ATOM 0 H ARG A 7 23.817 38.055 11.583 1.00 0.00 H new ATOM 0 HA ARG A 7 25.576 39.611 13.143 1.00 0.00 H new ATOM 0 HB2 ARG A 7 23.069 38.802 13.412 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.781 37.404 14.193 1.00 0.00 H new ATOM 0 HG2 ARG A 7 23.515 38.689 16.062 1.00 0.00 H new ATOM 0 HG3 ARG A 7 25.086 39.301 15.581 1.00 0.00 H new ATOM 0 HD2 ARG A 7 22.427 40.610 14.876 1.00 0.00 H new ATOM 0 HD3 ARG A 7 23.454 41.095 16.210 1.00 0.00 H new ATOM 0 HE ARG A 7 25.181 41.753 14.560 1.00 0.00 H new ATOM 0 HH11 ARG A 7 22.091 41.020 12.998 1.00 0.00 H new ATOM 0 HH12 ARG A 7 22.364 42.253 11.763 1.00 0.00 H new ATOM 0 HH21 ARG A 7 25.300 43.403 13.028 1.00 0.00 H new ATOM 0 HH22 ARG A 7 24.054 43.508 11.779 1.00 0.00 H new ATOM 124 N CYS A 8 26.309 36.402 13.180 1.00 0.00 N ATOM 125 CA CYS A 8 27.395 35.462 13.473 1.00 0.00 C ATOM 126 C CYS A 8 28.698 35.821 12.724 1.00 0.00 C ATOM 127 O CYS A 8 29.769 35.812 13.325 1.00 0.00 O ATOM 128 CB CYS A 8 26.899 34.038 13.175 1.00 0.00 C ATOM 129 SG CYS A 8 28.059 32.694 13.521 1.00 0.00 S ATOM 0 H CYS A 8 25.533 35.983 12.668 1.00 0.00 H new ATOM 0 HA CYS A 8 27.660 35.526 14.528 1.00 0.00 H new ATOM 0 HB2 CYS A 8 25.992 33.864 13.754 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.620 33.986 12.122 1.00 0.00 H new ATOM 134 N GLU A 9 28.628 36.223 11.448 1.00 0.00 N ATOM 135 CA GLU A 9 29.803 36.651 10.665 1.00 0.00 C ATOM 136 C GLU A 9 30.528 37.853 11.294 1.00 0.00 C ATOM 137 O GLU A 9 31.761 37.876 11.350 1.00 0.00 O ATOM 138 CB GLU A 9 29.393 37.005 9.224 1.00 0.00 C ATOM 139 CG GLU A 9 28.936 35.806 8.376 1.00 0.00 C ATOM 140 CD GLU A 9 28.311 36.222 7.030 1.00 0.00 C ATOM 141 OE1 GLU A 9 28.026 35.342 6.185 1.00 0.00 O ATOM 142 OE2 GLU A 9 28.061 37.424 6.779 1.00 0.00 O1- ATOM 0 H GLU A 9 27.753 36.262 10.925 1.00 0.00 H new ATOM 0 HA GLU A 9 30.494 35.808 10.661 1.00 0.00 H new ATOM 0 HB2 GLU A 9 28.586 37.737 9.259 1.00 0.00 H new ATOM 0 HB3 GLU A 9 30.237 37.484 8.727 1.00 0.00 H new ATOM 0 HG2 GLU A 9 29.790 35.155 8.188 1.00 0.00 H new ATOM 0 HG3 GLU A 9 28.210 35.223 8.943 1.00 0.00 H new ATOM 149 N LEU A 10 29.784 38.843 11.797 1.00 0.00 N ATOM 150 CA LEU A 10 30.297 40.030 12.461 1.00 0.00 C ATOM 151 C LEU A 10 30.801 39.719 13.873 1.00 0.00 C ATOM 152 O LEU A 10 31.886 40.156 14.259 1.00 0.00 O ATOM 153 CB LEU A 10 29.134 41.029 12.506 1.00 0.00 C ATOM 154 CG LEU A 10 28.654 41.515 11.149 1.00 0.00 C ATOM 155 CD1 LEU A 10 27.363 42.316 11.269 1.00 0.00 C ATOM 156 CD2 LEU A 10 29.693 42.342 10.389 1.00 0.00 C ATOM 0 H LEU A 10 28.765 38.832 11.747 1.00 0.00 H new ATOM 0 HA LEU A 10 31.153 40.433 11.920 1.00 0.00 H new ATOM 0 HB2 LEU A 10 28.296 40.565 13.027 1.00 0.00 H new ATOM 0 HB3 LEU A 10 29.439 41.892 13.098 1.00 0.00 H new ATOM 0 HG LEU A 10 28.474 40.608 10.571 1.00 0.00 H new ATOM 0 HD11 LEU A 10 27.048 42.648 10.280 1.00 0.00 H new ATOM 0 HD12 LEU A 10 26.585 41.690 11.706 1.00 0.00 H new ATOM 0 HD13 LEU A 10 27.531 43.184 11.907 1.00 0.00 H new ATOM 0 HD21 LEU A 10 29.279 42.654 9.430 1.00 0.00 H new ATOM 0 HD22 LEU A 10 29.956 43.223 10.974 1.00 0.00 H new ATOM 0 HD23 LEU A 10 30.585 41.739 10.220 1.00 0.00 H new ATOM 168 N SER A 11 30.045 38.909 14.612 1.00 0.00 N ATOM 169 CA SER A 11 30.407 38.439 15.962 1.00 0.00 C ATOM 170 C SER A 11 31.644 37.522 15.982 1.00 0.00 C ATOM 171 O SER A 11 32.267 37.353 17.028 1.00 0.00 O ATOM 172 CB SER A 11 29.196 37.771 16.619 1.00 0.00 C ATOM 173 OG SER A 11 29.453 37.456 17.979 1.00 0.00 O ATOM 0 H SER A 11 29.146 38.550 14.290 1.00 0.00 H new ATOM 0 HA SER A 11 30.693 39.315 16.544 1.00 0.00 H new ATOM 0 HB2 SER A 11 28.333 38.434 16.554 1.00 0.00 H new ATOM 0 HB3 SER A 11 28.941 36.861 16.075 1.00 0.00 H new ATOM 0 HG SER A 11 30.421 37.433 18.132 1.00 0.00 H new ATOM 179 N CYS A 12 32.045 36.949 14.843 1.00 0.00 N ATOM 180 CA CYS A 12 33.338 36.265 14.686 1.00 0.00 C ATOM 181 C CYS A 12 34.465 37.213 14.219 1.00 0.00 C ATOM 182 O CYS A 12 35.646 36.957 14.477 1.00 0.00 O ATOM 183 CB CYS A 12 33.152 35.094 13.720 1.00 0.00 C ATOM 184 SG CYS A 12 32.044 33.800 14.341 1.00 0.00 S ATOM 0 H CYS A 12 31.478 36.945 13.995 1.00 0.00 H new ATOM 0 HA CYS A 12 33.657 35.896 15.661 1.00 0.00 H new ATOM 0 HB2 CYS A 12 32.760 35.473 12.776 1.00 0.00 H new ATOM 0 HB3 CYS A 12 34.126 34.653 13.506 1.00 0.00 H new ATOM 189 N ARG A 13 34.130 38.343 13.576 1.00 0.00 N ATOM 190 CA ARG A 13 35.109 39.349 13.115 1.00 0.00 C ATOM 191 C ARG A 13 35.782 40.105 14.267 1.00 0.00 C ATOM 192 O ARG A 13 36.896 40.590 14.089 1.00 0.00 O ATOM 193 CB ARG A 13 34.447 40.299 12.101 1.00 0.00 C ATOM 194 CG ARG A 13 35.485 41.118 11.315 1.00 0.00 C ATOM 195 CD ARG A 13 34.850 41.801 10.097 1.00 0.00 C ATOM 196 NE ARG A 13 35.850 42.548 9.312 1.00 0.00 N ATOM 197 CZ ARG A 13 36.654 42.071 8.378 1.00 0.00 C ATOM 198 NH1 ARG A 13 36.692 40.811 8.042 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 37.470 42.867 7.758 1.00 0.00 N ATOM 0 H ARG A 13 33.164 38.589 13.358 1.00 0.00 H new ATOM 0 HA ARG A 13 35.918 38.818 12.614 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.840 39.720 11.405 1.00 0.00 H new ATOM 0 HB3 ARG A 13 33.773 40.976 12.625 1.00 0.00 H new ATOM 0 HG2 ARG A 13 35.927 41.871 11.968 1.00 0.00 H new ATOM 0 HG3 ARG A 13 36.294 40.465 10.988 1.00 0.00 H new ATOM 0 HD2 ARG A 13 34.376 41.051 9.464 1.00 0.00 H new ATOM 0 HD3 ARG A 13 34.065 42.481 10.428 1.00 0.00 H new ATOM 0 HE ARG A 13 35.930 43.545 9.512 1.00 0.00 H new ATOM 0 HH11 ARG A 13 36.081 40.140 8.508 1.00 0.00 H new ATOM 0 HH12 ARG A 13 37.333 40.497 7.313 1.00 0.00 H new ATOM 0 HH21 ARG A 13 37.490 43.860 7.992 1.00 0.00 H new ATOM 0 HH22 ARG A 13 38.091 42.500 7.037 1.00 0.00 H new ATOM 213 N SER A 14 35.171 40.125 15.455 1.00 0.00 N ATOM 214 CA SER A 14 35.793 40.604 16.704 1.00 0.00 C ATOM 215 C SER A 14 37.005 39.749 17.114 1.00 0.00 C ATOM 216 O SER A 14 38.001 40.282 17.606 1.00 0.00 O ATOM 217 CB SER A 14 34.748 40.592 17.826 1.00 0.00 C ATOM 218 OG SER A 14 34.296 39.266 18.019 1.00 0.00 O ATOM 0 H SER A 14 34.212 39.804 15.584 1.00 0.00 H new ATOM 0 HA SER A 14 36.153 41.618 16.531 1.00 0.00 H new ATOM 0 HB2 SER A 14 35.181 40.980 18.748 1.00 0.00 H new ATOM 0 HB3 SER A 14 33.911 41.241 17.568 1.00 0.00 H new ATOM 0 HG SER A 14 33.547 39.084 17.414 1.00 0.00 H new ATOM 224 N LEU A 15 36.955 38.436 16.860 1.00 0.00 N ATOM 225 CA LEU A 15 38.087 37.508 16.982 1.00 0.00 C ATOM 226 C LEU A 15 39.032 37.607 15.768 1.00 0.00 C ATOM 227 O LEU A 15 40.227 37.333 15.876 1.00 0.00 O ATOM 228 CB LEU A 15 37.571 36.058 17.113 1.00 0.00 C ATOM 229 CG LEU A 15 36.390 35.812 18.068 1.00 0.00 C ATOM 230 CD1 LEU A 15 36.037 34.324 18.063 1.00 0.00 C ATOM 231 CD2 LEU A 15 36.690 36.238 19.507 1.00 0.00 C ATOM 0 H LEU A 15 36.098 37.975 16.554 1.00 0.00 H new ATOM 0 HA LEU A 15 38.646 37.784 17.876 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.280 35.713 16.121 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.403 35.432 17.437 1.00 0.00 H new ATOM 0 HG LEU A 15 35.559 36.419 17.709 1.00 0.00 H new ATOM 0 HD11 LEU A 15 35.200 34.146 18.739 1.00 0.00 H new ATOM 0 HD12 LEU A 15 35.759 34.019 17.054 1.00 0.00 H new ATOM 0 HD13 LEU A 15 36.899 33.744 18.393 1.00 0.00 H new ATOM 0 HD21 LEU A 15 35.820 36.040 20.134 1.00 0.00 H new ATOM 0 HD22 LEU A 15 37.544 35.674 19.883 1.00 0.00 H new ATOM 0 HD23 LEU A 15 36.920 37.303 19.531 1.00 0.00 H new ATOM 243 N GLY A 16 38.490 37.994 14.608 1.00 0.00 N ATOM 244 CA GLY A 16 39.197 38.181 13.334 1.00 0.00 C ATOM 245 C GLY A 16 38.898 37.101 12.286 1.00 0.00 C ATOM 246 O GLY A 16 39.602 37.036 11.278 1.00 0.00 O ATOM 0 H GLY A 16 37.493 38.196 14.527 1.00 0.00 H new ATOM 0 HA2 GLY A 16 38.931 39.155 12.923 1.00 0.00 H new ATOM 0 HA3 GLY A 16 40.270 38.199 13.526 1.00 0.00 H new ATOM 250 N LEU A 17 37.888 36.254 12.517 1.00 0.00 N ATOM 251 CA LEU A 17 37.489 35.119 11.670 1.00 0.00 C ATOM 252 C LEU A 17 36.068 35.325 11.105 1.00 0.00 C ATOM 253 O LEU A 17 35.437 36.360 11.332 1.00 0.00 O ATOM 254 CB LEU A 17 37.723 33.756 12.381 1.00 0.00 C ATOM 255 CG LEU A 17 37.870 33.650 13.916 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.794 32.182 14.347 1.00 0.00 C ATOM 257 CD2 LEU A 17 39.225 34.133 14.445 1.00 0.00 C ATOM 0 H LEU A 17 37.295 36.345 13.342 1.00 0.00 H new ATOM 0 HA LEU A 17 38.142 35.082 10.798 1.00 0.00 H new ATOM 0 HB2 LEU A 17 36.894 33.107 12.099 1.00 0.00 H new ATOM 0 HB3 LEU A 17 38.626 33.326 11.948 1.00 0.00 H new ATOM 0 HG LEU A 17 37.069 34.273 14.313 1.00 0.00 H new ATOM 0 HD11 LEU A 17 37.898 32.115 15.430 1.00 0.00 H new ATOM 0 HD12 LEU A 17 36.832 31.764 14.049 1.00 0.00 H new ATOM 0 HD13 LEU A 17 38.597 31.621 13.870 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.251 34.027 15.530 1.00 0.00 H new ATOM 0 HD22 LEU A 17 40.022 33.535 14.003 1.00 0.00 H new ATOM 0 HD23 LEU A 17 39.367 35.181 14.179 1.00 0.00 H new ATOM 269 N LEU A 18 35.584 34.376 10.304 1.00 0.00 N ATOM 270 CA LEU A 18 34.202 34.323 9.803 1.00 0.00 C ATOM 271 C LEU A 18 33.331 33.387 10.660 1.00 0.00 C ATOM 272 O LEU A 18 33.844 32.708 11.553 1.00 0.00 O ATOM 273 CB LEU A 18 34.235 33.919 8.319 1.00 0.00 C ATOM 274 CG LEU A 18 34.844 35.024 7.438 1.00 0.00 C ATOM 275 CD1 LEU A 18 35.423 34.410 6.173 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.790 36.059 7.051 1.00 0.00 C ATOM 0 H LEU A 18 36.155 33.598 9.974 1.00 0.00 H new ATOM 0 HA LEU A 18 33.737 35.306 9.882 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.814 33.003 8.205 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.223 33.700 7.979 1.00 0.00 H new ATOM 0 HG LEU A 18 35.630 35.519 8.009 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.853 35.195 5.551 1.00 0.00 H new ATOM 0 HD12 LEU A 18 36.199 33.692 6.439 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.633 33.902 5.620 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.247 36.828 6.429 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.988 35.572 6.496 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.381 36.516 7.952 1.00 0.00 H new ATOM 288 N GLY A 19 32.021 33.370 10.392 1.00 0.00 N ATOM 289 CA GLY A 19 31.016 32.639 11.175 1.00 0.00 C ATOM 290 C GLY A 19 30.214 31.590 10.394 1.00 0.00 C ATOM 291 O GLY A 19 30.108 31.647 9.163 1.00 0.00 O ATOM 0 H GLY A 19 31.619 33.877 9.604 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.517 32.144 12.007 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.320 33.359 11.605 1.00 0.00 H new ATOM 295 N LYS A 20 29.635 30.637 11.132 1.00 0.00 N ATOM 296 CA LYS A 20 28.797 29.528 10.664 1.00 0.00 C ATOM 297 C LYS A 20 27.769 29.151 11.738 1.00 0.00 C ATOM 298 O LYS A 20 28.116 29.101 12.916 1.00 0.00 O ATOM 299 CB LYS A 20 29.710 28.319 10.358 1.00 0.00 C ATOM 300 CG LYS A 20 29.090 27.336 9.358 1.00 0.00 C ATOM 301 CD LYS A 20 29.288 27.841 7.923 1.00 0.00 C ATOM 302 CE LYS A 20 28.502 26.971 6.934 1.00 0.00 C ATOM 303 NZ LYS A 20 28.902 27.243 5.536 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.748 30.619 12.146 1.00 0.00 H new ATOM 0 HA LYS A 20 28.258 29.826 9.764 1.00 0.00 H new ATOM 0 HB2 LYS A 20 30.660 28.679 9.963 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.930 27.793 11.287 1.00 0.00 H new ATOM 0 HG2 LYS A 20 29.548 26.354 9.472 1.00 0.00 H new ATOM 0 HG3 LYS A 20 28.027 27.218 9.566 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.958 28.877 7.847 1.00 0.00 H new ATOM 0 HD3 LYS A 20 30.348 27.825 7.668 1.00 0.00 H new ATOM 0 HE2 LYS A 20 28.668 25.918 7.163 1.00 0.00 H new ATOM 0 HE3 LYS A 20 27.435 27.159 7.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 28.352 26.638 4.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 28.721 28.242 5.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 29.915 27.040 5.419 1.00 0.00 H new ATOM 317 N CYS A 21 26.520 28.858 11.377 1.00 0.00 N ATOM 318 CA CYS A 21 25.580 28.254 12.324 1.00 0.00 C ATOM 319 C CYS A 21 25.809 26.735 12.380 1.00 0.00 C ATOM 320 O CYS A 21 25.814 26.065 11.343 1.00 0.00 O ATOM 321 CB CYS A 21 24.128 28.605 11.985 1.00 0.00 C ATOM 322 SG CYS A 21 22.953 28.095 13.275 1.00 0.00 S ATOM 0 H CYS A 21 26.137 29.026 10.447 1.00 0.00 H new ATOM 0 HA CYS A 21 25.767 28.667 13.315 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.047 29.681 11.832 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.855 28.128 11.044 1.00 0.00 H new ATOM 327 N ILE A 22 25.982 26.181 13.582 1.00 0.00 N ATOM 328 CA ILE A 22 26.160 24.744 13.817 1.00 0.00 C ATOM 329 C ILE A 22 25.245 24.325 14.965 1.00 0.00 C ATOM 330 O ILE A 22 25.540 24.542 16.142 1.00 0.00 O ATOM 331 CB ILE A 22 27.644 24.375 14.057 1.00 0.00 C ATOM 332 CG1 ILE A 22 28.497 24.770 12.826 1.00 0.00 C ATOM 333 CG2 ILE A 22 27.764 22.865 14.357 1.00 0.00 C ATOM 334 CD1 ILE A 22 29.963 24.336 12.888 1.00 0.00 C ATOM 0 H ILE A 22 26.003 26.731 14.441 1.00 0.00 H new ATOM 0 HA ILE A 22 25.876 24.186 12.925 1.00 0.00 H new ATOM 0 HB ILE A 22 28.020 24.927 14.918 1.00 0.00 H new ATOM 0 HG12 ILE A 22 28.043 24.337 11.935 1.00 0.00 H new ATOM 0 HG13 ILE A 22 28.459 25.853 12.709 1.00 0.00 H new ATOM 0 HG21 ILE A 22 28.810 22.609 14.525 1.00 0.00 H new ATOM 0 HG22 ILE A 22 27.184 22.624 15.248 1.00 0.00 H new ATOM 0 HG23 ILE A 22 27.383 22.294 13.510 1.00 0.00 H new ATOM 0 HD11 ILE A 22 30.476 24.658 11.982 1.00 0.00 H new ATOM 0 HD12 ILE A 22 30.440 24.790 13.756 1.00 0.00 H new ATOM 0 HD13 ILE A 22 30.018 23.250 12.970 1.00 0.00 H new ATOM 346 N GLY A 23 24.113 23.721 14.612 1.00 0.00 N ATOM 347 CA GLY A 23 23.144 23.190 15.570 1.00 0.00 C ATOM 348 C GLY A 23 22.374 24.286 16.304 1.00 0.00 C ATOM 349 O GLY A 23 22.411 24.347 17.530 1.00 0.00 O ATOM 0 H GLY A 23 23.838 23.584 13.639 1.00 0.00 H new ATOM 0 HA2 GLY A 23 22.438 22.545 15.046 1.00 0.00 H new ATOM 0 HA3 GLY A 23 23.664 22.568 16.298 1.00 0.00 H new ATOM 353 N GLU A 24 21.706 25.168 15.556 1.00 0.00 N ATOM 354 CA GLU A 24 20.838 26.243 16.077 1.00 0.00 C ATOM 355 C GLU A 24 21.580 27.321 16.907 1.00 0.00 C ATOM 356 O GLU A 24 20.956 28.039 17.691 1.00 0.00 O ATOM 357 CB GLU A 24 19.603 25.650 16.802 1.00 0.00 C ATOM 358 CG GLU A 24 18.747 24.704 15.936 1.00 0.00 C ATOM 359 CD GLU A 24 17.981 23.642 16.736 1.00 0.00 C ATOM 360 OE1 GLU A 24 17.636 22.577 16.166 1.00 0.00 O ATOM 361 OE2 GLU A 24 17.689 23.846 17.942 1.00 0.00 O1- ATOM 0 H GLU A 24 21.752 25.159 14.537 1.00 0.00 H new ATOM 0 HA GLU A 24 20.478 26.796 15.210 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.941 25.107 17.685 1.00 0.00 H new ATOM 0 HB3 GLU A 24 18.975 26.469 17.153 1.00 0.00 H new ATOM 0 HG2 GLU A 24 18.033 25.298 15.365 1.00 0.00 H new ATOM 0 HG3 GLU A 24 19.394 24.204 15.215 1.00 0.00 H new ATOM 368 N LYS A 25 22.909 27.445 16.743 1.00 0.00 N ATOM 369 CA LYS A 25 23.782 28.430 17.417 1.00 0.00 C ATOM 370 C LYS A 25 25.046 28.752 16.601 1.00 0.00 C ATOM 371 O LYS A 25 25.422 27.983 15.720 1.00 0.00 O ATOM 372 CB LYS A 25 24.084 27.945 18.847 1.00 0.00 C ATOM 373 CG LYS A 25 24.949 26.678 18.985 1.00 0.00 C ATOM 374 CD LYS A 25 26.468 26.885 18.921 1.00 0.00 C ATOM 375 CE LYS A 25 26.971 27.763 20.073 1.00 0.00 C ATOM 376 NZ LYS A 25 28.440 27.913 20.031 1.00 0.00 N1+ ATOM 0 H LYS A 25 23.429 26.837 16.111 1.00 0.00 H new ATOM 0 HA LYS A 25 23.255 29.382 17.488 1.00 0.00 H new ATOM 0 HB2 LYS A 25 24.580 28.755 19.382 1.00 0.00 H new ATOM 0 HB3 LYS A 25 23.135 27.764 19.352 1.00 0.00 H new ATOM 0 HG2 LYS A 25 24.708 26.200 19.935 1.00 0.00 H new ATOM 0 HG3 LYS A 25 24.665 25.981 18.196 1.00 0.00 H new ATOM 0 HD2 LYS A 25 26.969 25.917 18.956 1.00 0.00 H new ATOM 0 HD3 LYS A 25 26.732 27.347 17.970 1.00 0.00 H new ATOM 0 HE2 LYS A 25 26.501 28.745 20.017 1.00 0.00 H new ATOM 0 HE3 LYS A 25 26.675 27.322 21.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 28.770 28.350 20.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 28.881 26.978 19.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 28.704 28.517 19.227 1.00 0.00 H new ATOM 390 N CYS A 26 25.693 29.886 16.870 1.00 0.00 N ATOM 391 CA CYS A 26 26.864 30.373 16.119 1.00 0.00 C ATOM 392 C CYS A 26 28.218 29.749 16.544 1.00 0.00 C ATOM 393 O CYS A 26 28.515 29.591 17.732 1.00 0.00 O ATOM 394 CB CYS A 26 26.891 31.906 16.238 1.00 0.00 C ATOM 395 SG CYS A 26 28.325 32.766 15.537 1.00 0.00 S ATOM 0 H CYS A 26 25.417 30.508 17.630 1.00 0.00 H new ATOM 0 HA CYS A 26 26.748 30.055 15.083 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.994 32.298 15.758 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.826 32.164 17.295 1.00 0.00 H new ATOM 400 N GLU A 27 29.067 29.448 15.563 1.00 0.00 N ATOM 401 CA GLU A 27 30.482 29.069 15.649 1.00 0.00 C ATOM 402 C GLU A 27 31.339 29.924 14.698 1.00 0.00 C ATOM 403 O GLU A 27 30.826 30.501 13.738 1.00 0.00 O ATOM 404 CB GLU A 27 30.621 27.591 15.257 1.00 0.00 C ATOM 405 CG GLU A 27 30.366 26.667 16.446 1.00 0.00 C ATOM 406 CD GLU A 27 31.603 26.492 17.342 1.00 0.00 C ATOM 407 OE1 GLU A 27 31.448 26.539 18.586 1.00 0.00 O ATOM 408 OE2 GLU A 27 32.737 26.300 16.838 1.00 0.00 O1- ATOM 0 H GLU A 27 28.754 29.464 14.592 1.00 0.00 H new ATOM 0 HA GLU A 27 30.829 29.232 16.669 1.00 0.00 H new ATOM 0 HB2 GLU A 27 29.918 27.358 14.457 1.00 0.00 H new ATOM 0 HB3 GLU A 27 31.621 27.411 14.864 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.546 27.067 17.042 1.00 0.00 H new ATOM 0 HG3 GLU A 27 30.048 25.691 16.080 1.00 0.00 H new ATOM 415 N CYS A 28 32.653 29.966 14.937 1.00 0.00 N ATOM 416 CA CYS A 28 33.615 30.718 14.126 1.00 0.00 C ATOM 417 C CYS A 28 34.675 29.801 13.482 1.00 0.00 C ATOM 418 O CYS A 28 34.933 28.704 13.983 1.00 0.00 O ATOM 419 CB CYS A 28 34.245 31.822 14.988 1.00 0.00 C ATOM 420 SG CYS A 28 33.087 32.922 15.847 1.00 0.00 S ATOM 0 H CYS A 28 33.086 29.468 15.715 1.00 0.00 H new ATOM 0 HA CYS A 28 33.088 31.183 13.293 1.00 0.00 H new ATOM 0 HB2 CYS A 28 34.887 31.351 15.732 1.00 0.00 H new ATOM 0 HB3 CYS A 28 34.887 32.430 14.351 1.00 0.00 H new ATOM 425 N VAL A 29 35.292 30.236 12.372 1.00 0.00 N ATOM 426 CA VAL A 29 36.215 29.410 11.557 1.00 0.00 C ATOM 427 C VAL A 29 37.702 29.834 11.607 1.00 0.00 C ATOM 428 O VAL A 29 38.055 30.900 11.094 1.00 0.00 O ATOM 429 CB VAL A 29 35.741 29.317 10.092 1.00 0.00 C ATOM 430 CG1 VAL A 29 34.481 28.447 9.990 1.00 0.00 C ATOM 431 CG2 VAL A 29 35.449 30.664 9.409 1.00 0.00 C ATOM 0 H VAL A 29 35.167 31.180 12.006 1.00 0.00 H new ATOM 0 HA VAL A 29 36.175 28.427 12.026 1.00 0.00 H new ATOM 0 HB VAL A 29 36.586 28.874 9.565 1.00 0.00 H new ATOM 0 HG11 VAL A 29 34.160 28.392 8.950 1.00 0.00 H new ATOM 0 HG12 VAL A 29 34.701 27.444 10.355 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.686 28.886 10.592 1.00 0.00 H new ATOM 0 HG21 VAL A 29 35.123 30.489 8.384 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.664 31.186 9.955 1.00 0.00 H new ATOM 0 HG23 VAL A 29 36.353 31.273 9.403 1.00 0.00 H new ATOM 441 N PRO A 30 38.622 28.986 12.115 1.00 0.00 N ATOM 442 CA PRO A 30 40.088 29.165 12.035 1.00 0.00 C ATOM 443 C PRO A 30 40.714 29.037 10.623 1.00 0.00 C ATOM 444 O PRO A 30 41.810 28.494 10.455 1.00 0.00 O ATOM 445 CB PRO A 30 40.683 28.157 13.034 1.00 0.00 C ATOM 446 CG PRO A 30 39.545 27.919 14.020 1.00 0.00 C ATOM 447 CD PRO A 30 38.327 27.958 13.103 1.00 0.00 C ATOM 0 HA PRO A 30 40.329 30.198 12.285 1.00 0.00 H new ATOM 0 HB2 PRO A 30 40.986 27.234 12.540 1.00 0.00 H new ATOM 0 HB3 PRO A 30 41.567 28.558 13.530 1.00 0.00 H new ATOM 0 HG2 PRO A 30 39.641 26.962 14.532 1.00 0.00 H new ATOM 0 HG3 PRO A 30 39.503 28.690 14.790 1.00 0.00 H new ATOM 0 HD2 PRO A 30 38.162 26.991 12.627 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.422 28.197 13.661 1.00 0.00 H new ATOM 455 N TYR A 31 40.012 29.503 9.589 1.00 0.00 N ATOM 456 CA TYR A 31 40.430 29.473 8.176 1.00 0.00 C ATOM 457 C TYR A 31 41.346 30.640 7.791 1.00 0.00 C ATOM 458 O TYR A 31 41.234 31.742 8.378 1.00 0.00 O ATOM 459 CB TYR A 31 39.189 29.445 7.263 1.00 0.00 C ATOM 460 CG TYR A 31 38.207 28.292 7.409 1.00 0.00 C ATOM 461 CD1 TYR A 31 36.966 28.393 6.749 1.00 0.00 C ATOM 462 CD2 TYR A 31 38.501 27.129 8.154 1.00 0.00 C ATOM 463 CE1 TYR A 31 36.024 27.353 6.842 1.00 0.00 C ATOM 464 CE2 TYR A 31 37.554 26.094 8.261 1.00 0.00 C ATOM 465 CZ TYR A 31 36.311 26.206 7.605 1.00 0.00 C ATOM 466 OH TYR A 31 35.406 25.197 7.678 1.00 0.00 O ATOM 467 OXT TYR A 31 42.141 30.467 6.839 1.00 0.00 O1- ATOM 0 H TYR A 31 39.095 29.932 9.713 1.00 0.00 H new ATOM 0 HA TYR A 31 41.015 28.564 8.039 1.00 0.00 H new ATOM 0 HB2 TYR A 31 38.638 30.372 7.423 1.00 0.00 H new ATOM 0 HB3 TYR A 31 39.537 29.456 6.230 1.00 0.00 H new ATOM 0 HD1 TYR A 31 36.737 29.274 6.168 1.00 0.00 H new ATOM 0 HD2 TYR A 31 39.458 27.033 8.645 1.00 0.00 H new ATOM 0 HE1 TYR A 31 35.078 27.435 6.327 1.00 0.00 H new ATOM 0 HE2 TYR A 31 37.779 25.214 8.845 1.00 0.00 H new ATOM 0 HH TYR A 31 35.761 24.480 8.244 1.00 0.00 H new TER 477 TYR A 31