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+ -142:sc= 0.0868 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 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 15.904 28.854 17.049 1.00 0.00 N ATOM 2 CA ALA A 1 15.885 28.638 18.507 1.00 0.00 C ATOM 3 C ALA A 1 17.283 28.802 19.097 1.00 0.00 C ATOM 4 O ALA A 1 18.257 28.429 18.450 1.00 0.00 O ATOM 5 CB ALA A 1 15.321 27.251 18.822 1.00 0.00 C ATOM 0 H1 ALA A 1 15.043 29.361 16.762 1.00 0.00 H new ATOM 0 H2 ALA A 1 16.740 29.418 16.792 1.00 0.00 H new ATOM 0 H3 ALA A 1 15.943 27.936 16.562 1.00 0.00 H new ATOM 0 HA ALA A 1 15.240 29.389 18.964 1.00 0.00 H new ATOM 0 HB1 ALA A 1 15.310 27.099 19.901 1.00 0.00 H new ATOM 0 HB2 ALA A 1 14.305 27.175 18.435 1.00 0.00 H new ATOM 0 HB3 ALA A 1 15.945 26.490 18.355 1.00 0.00 H new ATOM 13 N PHE A 2 17.407 29.343 20.313 1.00 0.00 N ATOM 14 CA PHE A 2 18.690 29.453 21.026 1.00 0.00 C ATOM 15 C PHE A 2 19.249 28.078 21.443 1.00 0.00 C ATOM 16 O PHE A 2 18.499 27.109 21.595 1.00 0.00 O ATOM 17 CB PHE A 2 18.539 30.367 22.257 1.00 0.00 C ATOM 18 CG PHE A 2 18.057 31.782 21.979 1.00 0.00 C ATOM 19 CD1 PHE A 2 17.272 32.455 22.935 1.00 0.00 C ATOM 20 CD2 PHE A 2 18.376 32.434 20.774 1.00 0.00 C ATOM 21 CE1 PHE A 2 16.778 33.745 22.674 1.00 0.00 C ATOM 22 CE2 PHE A 2 17.865 33.712 20.507 1.00 0.00 C ATOM 23 CZ PHE A 2 17.063 34.372 21.450 1.00 0.00 C ATOM 0 H PHE A 2 16.617 29.720 20.836 1.00 0.00 H new ATOM 0 HA PHE A 2 19.408 29.894 20.334 1.00 0.00 H new ATOM 0 HB2 PHE A 2 17.843 29.897 22.951 1.00 0.00 H new ATOM 0 HB3 PHE A 2 19.503 30.425 22.763 1.00 0.00 H new ATOM 0 HD1 PHE A 2 17.048 31.976 23.877 1.00 0.00 H new ATOM 0 HD2 PHE A 2 19.016 31.949 20.052 1.00 0.00 H new ATOM 0 HE1 PHE A 2 16.179 34.254 23.415 1.00 0.00 H new ATOM 0 HE2 PHE A 2 18.091 34.193 19.567 1.00 0.00 H new ATOM 0 HZ PHE A 2 16.668 35.354 21.236 1.00 0.00 H new ATOM 33 N CYS A 3 20.565 27.995 21.652 1.00 0.00 N ATOM 34 CA CYS A 3 21.230 26.783 22.135 1.00 0.00 C ATOM 35 C CYS A 3 20.994 26.577 23.648 1.00 0.00 C ATOM 36 O CYS A 3 21.164 27.495 24.462 1.00 0.00 O ATOM 37 CB CYS A 3 22.723 26.833 21.762 1.00 0.00 C ATOM 38 SG CYS A 3 23.666 28.191 22.509 1.00 0.00 S ATOM 0 H CYS A 3 21.204 28.773 21.489 1.00 0.00 H new ATOM 0 HA CYS A 3 20.795 25.911 21.647 1.00 0.00 H new ATOM 0 HB2 CYS A 3 23.185 25.889 22.053 1.00 0.00 H new ATOM 0 HB3 CYS A 3 22.807 26.908 20.678 1.00 0.00 H new ATOM 43 N ASN A 4 20.618 25.354 24.030 1.00 0.00 N ATOM 44 CA ASN A 4 20.392 24.939 25.419 1.00 0.00 C ATOM 45 C ASN A 4 21.723 24.547 26.099 1.00 0.00 C ATOM 46 O ASN A 4 21.992 23.372 26.364 1.00 0.00 O ATOM 47 CB ASN A 4 19.329 23.827 25.466 1.00 0.00 C ATOM 48 CG ASN A 4 17.974 24.290 24.966 1.00 0.00 C ATOM 49 OD1 ASN A 4 17.136 24.764 25.718 1.00 0.00 O ATOM 50 ND2 ASN A 4 17.725 24.179 23.687 1.00 0.00 N ATOM 0 H ASN A 4 20.457 24.601 23.361 1.00 0.00 H new ATOM 0 HA ASN A 4 19.999 25.777 25.995 1.00 0.00 H new ATOM 0 HB2 ASN A 4 19.665 22.983 24.863 1.00 0.00 H new ATOM 0 HB3 ASN A 4 19.230 23.468 26.490 1.00 0.00 H new ATOM 0 HD21 ASN A 4 16.828 24.489 23.313 1.00 0.00 H new ATOM 0 HD22 ASN A 4 18.428 23.783 23.063 1.00 0.00 H new ATOM 57 N LEU A 5 22.607 25.523 26.337 1.00 0.00 N ATOM 58 CA LEU A 5 23.991 25.282 26.763 1.00 0.00 C ATOM 59 C LEU A 5 24.084 24.642 28.160 1.00 0.00 C ATOM 60 O LEU A 5 24.872 23.718 28.368 1.00 0.00 O ATOM 61 CB LEU A 5 24.768 26.611 26.670 1.00 0.00 C ATOM 62 CG LEU A 5 26.250 26.514 27.086 1.00 0.00 C ATOM 63 CD1 LEU A 5 27.040 25.541 26.206 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.916 27.884 26.978 1.00 0.00 C ATOM 0 H LEU A 5 22.380 26.512 26.238 1.00 0.00 H new ATOM 0 HA LEU A 5 24.445 24.550 26.095 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.714 26.978 25.645 1.00 0.00 H new ATOM 0 HB3 LEU A 5 24.274 27.351 27.300 1.00 0.00 H new ATOM 0 HG LEU A 5 26.260 26.150 28.113 1.00 0.00 H new ATOM 0 HD11 LEU A 5 28.077 25.509 26.540 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.603 24.545 26.282 1.00 0.00 H new ATOM 0 HD13 LEU A 5 27.003 25.876 25.169 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.962 27.804 27.274 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.856 28.238 25.949 1.00 0.00 H new ATOM 0 HD23 LEU A 5 26.406 28.589 27.634 1.00 0.00 H new ATOM 76 N ARG A 6 23.238 25.080 29.101 1.00 0.00 N ATOM 77 CA ARG A 6 23.185 24.539 30.472 1.00 0.00 C ATOM 78 C ARG A 6 22.610 23.123 30.545 1.00 0.00 C ATOM 79 O ARG A 6 22.816 22.437 31.542 1.00 0.00 O ATOM 80 CB ARG A 6 22.366 25.465 31.386 1.00 0.00 C ATOM 81 CG ARG A 6 22.763 26.948 31.422 1.00 0.00 C ATOM 82 CD ARG A 6 24.265 27.277 31.427 1.00 0.00 C ATOM 83 NE ARG A 6 25.032 26.484 32.401 1.00 0.00 N ATOM 84 CZ ARG A 6 25.212 26.709 33.686 1.00 0.00 C ATOM 85 NH1 ARG A 6 24.667 27.691 34.338 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 25.978 25.921 34.374 1.00 0.00 N ATOM 0 H ARG A 6 22.563 25.827 28.934 1.00 0.00 H new ATOM 0 HA ARG A 6 24.219 24.487 30.813 1.00 0.00 H new ATOM 0 HB2 ARG A 6 21.321 25.403 31.081 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.425 25.075 32.402 1.00 0.00 H new ATOM 0 HG2 ARG A 6 22.313 27.438 30.559 1.00 0.00 H new ATOM 0 HG3 ARG A 6 22.317 27.395 32.311 1.00 0.00 H new ATOM 0 HD2 ARG A 6 24.671 27.106 30.430 1.00 0.00 H new ATOM 0 HD3 ARG A 6 24.397 28.336 31.647 1.00 0.00 H new ATOM 0 HE ARG A 6 25.485 25.648 32.031 1.00 0.00 H new ATOM 0 HH11 ARG A 6 24.055 28.348 33.853 1.00 0.00 H new ATOM 0 HH12 ARG A 6 24.851 27.806 35.335 1.00 0.00 H new ATOM 0 HH21 ARG A 6 26.437 25.132 33.920 1.00 0.00 H new ATOM 0 HH22 ARG A 6 26.121 26.090 35.370 1.00 0.00 H new ATOM 100 N ARG A 7 21.899 22.677 29.504 1.00 0.00 N ATOM 101 CA ARG A 7 21.459 21.281 29.317 1.00 0.00 C ATOM 102 C ARG A 7 22.504 20.438 28.574 1.00 0.00 C ATOM 103 O ARG A 7 22.723 19.278 28.927 1.00 0.00 O ATOM 104 CB ARG A 7 20.104 21.293 28.598 1.00 0.00 C ATOM 105 CG ARG A 7 19.420 19.918 28.630 1.00 0.00 C ATOM 106 CD ARG A 7 18.029 19.983 27.998 1.00 0.00 C ATOM 107 NE ARG A 7 17.102 20.786 28.817 1.00 0.00 N ATOM 108 CZ ARG A 7 16.300 21.756 28.424 1.00 0.00 C ATOM 109 NH1 ARG A 7 16.182 22.162 27.196 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 15.580 22.372 29.306 1.00 0.00 N ATOM 0 H ARG A 7 21.603 23.290 28.745 1.00 0.00 H new ATOM 0 HA ARG A 7 21.346 20.804 30.291 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.453 22.032 29.065 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.246 21.602 27.563 1.00 0.00 H new ATOM 0 HG2 ARG A 7 20.032 19.191 28.096 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.339 19.572 29.660 1.00 0.00 H new ATOM 0 HD2 ARG A 7 18.101 20.414 27.000 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.633 18.974 27.882 1.00 0.00 H new ATOM 0 HE ARG A 7 17.078 20.563 29.812 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.733 21.723 26.458 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.539 22.920 26.969 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.638 22.105 30.289 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.955 23.125 29.018 1.00 0.00 H new ATOM 124 N CYS A 8 23.188 21.039 27.602 1.00 0.00 N ATOM 125 CA CYS A 8 24.287 20.434 26.848 1.00 0.00 C ATOM 126 C CYS A 8 25.462 20.036 27.761 1.00 0.00 C ATOM 127 O CYS A 8 25.960 18.912 27.670 1.00 0.00 O ATOM 128 CB CYS A 8 24.712 21.443 25.774 1.00 0.00 C ATOM 129 SG CYS A 8 26.093 20.976 24.699 1.00 0.00 S ATOM 0 H CYS A 8 22.986 21.994 27.307 1.00 0.00 H new ATOM 0 HA CYS A 8 23.957 19.505 26.382 1.00 0.00 H new ATOM 0 HB2 CYS A 8 23.847 21.649 25.143 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.973 22.377 26.272 1.00 0.00 H new ATOM 134 N GLU A 9 25.863 20.896 28.710 1.00 0.00 N ATOM 135 CA GLU A 9 26.971 20.583 29.631 1.00 0.00 C ATOM 136 C GLU A 9 26.711 19.329 30.486 1.00 0.00 C ATOM 137 O GLU A 9 27.653 18.612 30.806 1.00 0.00 O ATOM 138 CB GLU A 9 27.338 21.802 30.501 1.00 0.00 C ATOM 139 CG GLU A 9 26.423 22.041 31.713 1.00 0.00 C ATOM 140 CD GLU A 9 26.791 23.321 32.473 1.00 0.00 C ATOM 141 OE1 GLU A 9 27.125 23.286 33.683 1.00 0.00 O ATOM 142 OE2 GLU A 9 26.793 24.418 31.874 1.00 0.00 O1- ATOM 0 H GLU A 9 25.439 21.811 28.861 1.00 0.00 H new ATOM 0 HA GLU A 9 27.832 20.345 29.007 1.00 0.00 H new ATOM 0 HB2 GLU A 9 28.361 21.679 30.857 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.324 22.693 29.874 1.00 0.00 H new ATOM 0 HG2 GLU A 9 25.388 22.104 31.378 1.00 0.00 H new ATOM 0 HG3 GLU A 9 26.487 21.188 32.389 1.00 0.00 H new ATOM 149 N LEU A 10 25.445 19.004 30.780 1.00 0.00 N ATOM 150 CA LEU A 10 25.053 17.800 31.529 1.00 0.00 C ATOM 151 C LEU A 10 25.377 16.501 30.776 1.00 0.00 C ATOM 152 O LEU A 10 25.572 15.461 31.406 1.00 0.00 O ATOM 153 CB LEU A 10 23.545 17.829 31.844 1.00 0.00 C ATOM 154 CG LEU A 10 23.010 19.142 32.430 1.00 0.00 C ATOM 155 CD1 LEU A 10 21.505 19.023 32.670 1.00 0.00 C ATOM 156 CD2 LEU A 10 23.690 19.520 33.748 1.00 0.00 C ATOM 0 H LEU A 10 24.650 19.579 30.500 1.00 0.00 H new ATOM 0 HA LEU A 10 25.634 17.810 32.451 1.00 0.00 H new ATOM 0 HB2 LEU A 10 22.997 17.613 30.927 1.00 0.00 H new ATOM 0 HB3 LEU A 10 23.324 17.024 32.545 1.00 0.00 H new ATOM 0 HG LEU A 10 23.228 19.925 31.704 1.00 0.00 H new ATOM 0 HD11 LEU A 10 21.128 19.957 33.086 1.00 0.00 H new ATOM 0 HD12 LEU A 10 21.001 18.817 31.726 1.00 0.00 H new ATOM 0 HD13 LEU A 10 21.311 18.210 33.369 1.00 0.00 H new ATOM 0 HD21 LEU A 10 23.273 20.457 34.117 1.00 0.00 H new ATOM 0 HD22 LEU A 10 23.521 18.733 34.483 1.00 0.00 H new ATOM 0 HD23 LEU A 10 24.761 19.640 33.584 1.00 0.00 H new ATOM 168 N SER A 11 25.424 16.551 29.441 1.00 0.00 N ATOM 169 CA SER A 11 25.937 15.457 28.603 1.00 0.00 C ATOM 170 C SER A 11 27.469 15.435 28.627 1.00 0.00 C ATOM 171 O SER A 11 28.076 14.406 28.927 1.00 0.00 O ATOM 172 CB SER A 11 25.426 15.606 27.165 1.00 0.00 C ATOM 173 OG SER A 11 25.928 14.578 26.330 1.00 0.00 O ATOM 0 H SER A 11 25.105 17.358 28.905 1.00 0.00 H new ATOM 0 HA SER A 11 25.574 14.512 29.006 1.00 0.00 H new ATOM 0 HB2 SER A 11 24.336 15.582 27.160 1.00 0.00 H new ATOM 0 HB3 SER A 11 25.725 16.577 26.770 1.00 0.00 H new ATOM 0 HG SER A 11 25.584 14.698 25.420 1.00 0.00 H new ATOM 179 N CYS A 12 28.102 16.591 28.394 1.00 0.00 N ATOM 180 CA CYS A 12 29.559 16.716 28.328 1.00 0.00 C ATOM 181 C CYS A 12 30.270 16.357 29.652 1.00 0.00 C ATOM 182 O CYS A 12 31.377 15.806 29.633 1.00 0.00 O ATOM 183 CB CYS A 12 29.904 18.135 27.867 1.00 0.00 C ATOM 184 SG CYS A 12 28.998 18.726 26.411 1.00 0.00 S ATOM 0 H CYS A 12 27.611 17.472 28.245 1.00 0.00 H new ATOM 0 HA CYS A 12 29.930 15.987 27.608 1.00 0.00 H new ATOM 0 HB2 CYS A 12 29.717 18.822 28.693 1.00 0.00 H new ATOM 0 HB3 CYS A 12 30.972 18.179 27.651 1.00 0.00 H new ATOM 189 N ARG A 13 29.610 16.576 30.797 1.00 0.00 N ATOM 190 CA ARG A 13 30.063 16.185 32.144 1.00 0.00 C ATOM 191 C ARG A 13 30.339 14.688 32.264 1.00 0.00 C ATOM 192 O ARG A 13 31.303 14.314 32.927 1.00 0.00 O ATOM 193 CB ARG A 13 29.021 16.662 33.172 1.00 0.00 C ATOM 194 CG ARG A 13 29.513 16.550 34.628 1.00 0.00 C ATOM 195 CD ARG A 13 28.516 17.145 35.636 1.00 0.00 C ATOM 196 NE ARG A 13 28.276 18.577 35.381 1.00 0.00 N ATOM 197 CZ ARG A 13 27.306 19.331 35.854 1.00 0.00 C ATOM 198 NH1 ARG A 13 26.497 18.957 36.797 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 27.125 20.522 35.371 1.00 0.00 N ATOM 0 H ARG A 13 28.707 17.050 30.814 1.00 0.00 H new ATOM 0 HA ARG A 13 31.020 16.668 32.344 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.760 17.699 32.962 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.110 16.075 33.056 1.00 0.00 H new ATOM 0 HG2 ARG A 13 29.686 15.501 34.870 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.471 17.062 34.724 1.00 0.00 H new ATOM 0 HD2 ARG A 13 27.573 16.602 35.580 1.00 0.00 H new ATOM 0 HD3 ARG A 13 28.899 17.014 36.648 1.00 0.00 H new ATOM 0 HE ARG A 13 28.942 19.040 34.763 1.00 0.00 H new ATOM 0 HH11 ARG A 13 26.594 18.032 37.215 1.00 0.00 H new ATOM 0 HH12 ARG A 13 25.764 19.588 37.121 1.00 0.00 H new ATOM 0 HH21 ARG A 13 27.733 20.869 34.629 1.00 0.00 H new ATOM 0 HH22 ARG A 13 26.375 21.111 35.733 1.00 0.00 H new ATOM 213 N SER A 14 29.577 13.834 31.576 1.00 0.00 N ATOM 214 CA SER A 14 29.844 12.388 31.520 1.00 0.00 C ATOM 215 C SER A 14 31.076 12.019 30.685 1.00 0.00 C ATOM 216 O SER A 14 31.573 10.900 30.811 1.00 0.00 O ATOM 217 CB SER A 14 28.620 11.640 30.987 1.00 0.00 C ATOM 218 OG SER A 14 27.503 11.912 31.807 1.00 0.00 O ATOM 0 H SER A 14 28.757 14.122 31.041 1.00 0.00 H new ATOM 0 HA SER A 14 30.057 12.084 32.545 1.00 0.00 H new ATOM 0 HB2 SER A 14 28.413 11.945 29.961 1.00 0.00 H new ATOM 0 HB3 SER A 14 28.817 10.568 30.967 1.00 0.00 H new ATOM 0 HG SER A 14 26.720 11.433 31.463 1.00 0.00 H new ATOM 224 N LEU A 15 31.575 12.930 29.843 1.00 0.00 N ATOM 225 CA LEU A 15 32.765 12.758 28.995 1.00 0.00 C ATOM 226 C LEU A 15 34.039 13.338 29.645 1.00 0.00 C ATOM 227 O LEU A 15 35.151 12.922 29.311 1.00 0.00 O ATOM 228 CB LEU A 15 32.531 13.440 27.628 1.00 0.00 C ATOM 229 CG LEU A 15 31.133 13.301 26.994 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.083 14.073 25.678 1.00 0.00 C ATOM 231 CD2 LEU A 15 30.748 11.851 26.724 1.00 0.00 C ATOM 0 H LEU A 15 31.144 13.847 29.727 1.00 0.00 H new ATOM 0 HA LEU A 15 32.920 11.687 28.865 1.00 0.00 H new ATOM 0 HB2 LEU A 15 32.745 14.503 27.741 1.00 0.00 H new ATOM 0 HB3 LEU A 15 33.261 13.041 26.924 1.00 0.00 H new ATOM 0 HG LEU A 15 30.421 13.708 27.713 1.00 0.00 H new ATOM 0 HD11 LEU A 15 30.093 13.971 25.234 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.290 15.126 25.866 1.00 0.00 H new ATOM 0 HD13 LEU A 15 31.831 13.673 24.993 1.00 0.00 H new ATOM 0 HD21 LEU A 15 29.754 11.815 26.278 1.00 0.00 H new ATOM 0 HD22 LEU A 15 31.469 11.404 26.040 1.00 0.00 H new ATOM 0 HD23 LEU A 15 30.745 11.295 27.661 1.00 0.00 H new ATOM 243 N GLY A 16 33.885 14.303 30.559 1.00 0.00 N ATOM 244 CA GLY A 16 34.972 15.016 31.247 1.00 0.00 C ATOM 245 C GLY A 16 35.223 16.447 30.749 1.00 0.00 C ATOM 246 O GLY A 16 36.237 17.054 31.111 1.00 0.00 O ATOM 0 H GLY A 16 32.962 14.623 30.853 1.00 0.00 H new ATOM 0 HA2 GLY A 16 34.746 15.052 32.313 1.00 0.00 H new ATOM 0 HA3 GLY A 16 35.892 14.441 31.136 1.00 0.00 H new ATOM 250 N LEU A 17 34.338 16.978 29.899 1.00 0.00 N ATOM 251 CA LEU A 17 34.490 18.259 29.201 1.00 0.00 C ATOM 252 C LEU A 17 33.209 19.108 29.295 1.00 0.00 C ATOM 253 O LEU A 17 32.191 18.673 29.833 1.00 0.00 O ATOM 254 CB LEU A 17 34.996 18.053 27.748 1.00 0.00 C ATOM 255 CG LEU A 17 34.516 16.816 26.967 1.00 0.00 C ATOM 256 CD1 LEU A 17 34.523 17.103 25.467 1.00 0.00 C ATOM 257 CD2 LEU A 17 35.428 15.601 27.162 1.00 0.00 C ATOM 0 H LEU A 17 33.462 16.509 29.669 1.00 0.00 H new ATOM 0 HA LEU A 17 35.264 18.836 29.707 1.00 0.00 H new ATOM 0 HB2 LEU A 17 34.718 18.936 27.173 1.00 0.00 H new ATOM 0 HB3 LEU A 17 36.085 18.023 27.778 1.00 0.00 H new ATOM 0 HG LEU A 17 33.518 16.599 27.348 1.00 0.00 H new ATOM 0 HD11 LEU A 17 34.182 16.220 24.926 1.00 0.00 H new ATOM 0 HD12 LEU A 17 33.858 17.939 25.253 1.00 0.00 H new ATOM 0 HD13 LEU A 17 35.535 17.354 25.149 1.00 0.00 H new ATOM 0 HD21 LEU A 17 35.040 14.759 26.588 1.00 0.00 H new ATOM 0 HD22 LEU A 17 36.434 15.842 26.818 1.00 0.00 H new ATOM 0 HD23 LEU A 17 35.460 15.336 28.219 1.00 0.00 H new ATOM 269 N LEU A 18 33.267 20.343 28.806 1.00 0.00 N ATOM 270 CA LEU A 18 32.145 21.283 28.729 1.00 0.00 C ATOM 271 C LEU A 18 31.504 21.305 27.336 1.00 0.00 C ATOM 272 O LEU A 18 32.108 20.907 26.339 1.00 0.00 O ATOM 273 CB LEU A 18 32.638 22.693 29.097 1.00 0.00 C ATOM 274 CG LEU A 18 33.062 22.851 30.564 1.00 0.00 C ATOM 275 CD1 LEU A 18 33.872 24.134 30.754 1.00 0.00 C ATOM 276 CD2 LEU A 18 31.843 22.921 31.477 1.00 0.00 C ATOM 0 H LEU A 18 34.132 20.736 28.436 1.00 0.00 H new ATOM 0 HA LEU A 18 31.382 20.952 29.433 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.483 22.948 28.457 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.846 23.410 28.881 1.00 0.00 H new ATOM 0 HG LEU A 18 33.668 21.983 30.822 1.00 0.00 H new ATOM 0 HD11 LEU A 18 34.164 24.229 31.800 1.00 0.00 H new ATOM 0 HD12 LEU A 18 34.765 24.096 30.130 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.265 24.993 30.467 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.169 23.033 32.511 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.227 23.775 31.196 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.261 22.005 31.377 1.00 0.00 H new ATOM 288 N GLY A 19 30.276 21.824 27.283 1.00 0.00 N ATOM 289 CA GLY A 19 29.588 22.159 26.032 1.00 0.00 C ATOM 290 C GLY A 19 30.022 23.533 25.506 1.00 0.00 C ATOM 291 O GLY A 19 30.476 24.382 26.284 1.00 0.00 O ATOM 0 H GLY A 19 29.724 22.026 28.116 1.00 0.00 H new ATOM 0 HA2 GLY A 19 29.801 21.397 25.282 1.00 0.00 H new ATOM 0 HA3 GLY A 19 28.510 22.154 26.195 1.00 0.00 H new ATOM 295 N LYS A 20 29.893 23.765 24.197 1.00 0.00 N ATOM 296 CA LYS A 20 30.157 25.037 23.515 1.00 0.00 C ATOM 297 C LYS A 20 29.122 25.255 22.403 1.00 0.00 C ATOM 298 O LYS A 20 28.806 24.333 21.653 1.00 0.00 O ATOM 299 CB LYS A 20 31.611 25.003 23.019 1.00 0.00 C ATOM 300 CG LYS A 20 32.001 26.191 22.134 1.00 0.00 C ATOM 301 CD LYS A 20 32.005 25.812 20.648 1.00 0.00 C ATOM 302 CE LYS A 20 32.062 27.103 19.836 1.00 0.00 C ATOM 303 NZ LYS A 20 32.714 26.919 18.522 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.587 23.037 23.552 1.00 0.00 H new ATOM 0 HA LYS A 20 30.052 25.893 24.182 1.00 0.00 H new ATOM 0 HB2 LYS A 20 32.277 24.973 23.882 1.00 0.00 H new ATOM 0 HB3 LYS A 20 31.771 24.081 22.461 1.00 0.00 H new ATOM 0 HG2 LYS A 20 31.303 27.012 22.299 1.00 0.00 H new ATOM 0 HG3 LYS A 20 32.989 26.550 22.421 1.00 0.00 H new ATOM 0 HD2 LYS A 20 32.861 25.178 20.418 1.00 0.00 H new ATOM 0 HD3 LYS A 20 31.110 25.242 20.397 1.00 0.00 H new ATOM 0 HE2 LYS A 20 31.050 27.479 19.686 1.00 0.00 H new ATOM 0 HE3 LYS A 20 32.603 27.861 20.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 32.727 27.825 18.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 33.689 26.587 18.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 32.185 26.216 17.967 1.00 0.00 H new ATOM 317 N CYS A 21 28.569 26.464 22.325 1.00 0.00 N ATOM 318 CA CYS A 21 27.475 26.831 21.423 1.00 0.00 C ATOM 319 C CYS A 21 27.973 27.263 20.027 1.00 0.00 C ATOM 320 O CYS A 21 28.893 28.079 19.924 1.00 0.00 O ATOM 321 CB CYS A 21 26.674 27.948 22.102 1.00 0.00 C ATOM 322 SG CYS A 21 25.206 28.544 21.220 1.00 0.00 S ATOM 0 H CYS A 21 28.879 27.242 22.907 1.00 0.00 H new ATOM 0 HA CYS A 21 26.846 25.959 21.245 1.00 0.00 H new ATOM 0 HB2 CYS A 21 26.361 27.594 23.084 1.00 0.00 H new ATOM 0 HB3 CYS A 21 27.341 28.795 22.265 1.00 0.00 H new ATOM 327 N ILE A 22 27.368 26.744 18.953 1.00 0.00 N ATOM 328 CA ILE A 22 27.653 27.092 17.550 1.00 0.00 C ATOM 329 C ILE A 22 26.441 26.807 16.643 1.00 0.00 C ATOM 330 O ILE A 22 25.862 25.719 16.675 1.00 0.00 O ATOM 331 CB ILE A 22 28.922 26.360 17.045 1.00 0.00 C ATOM 332 CG1 ILE A 22 29.227 26.774 15.588 1.00 0.00 C ATOM 333 CG2 ILE A 22 28.822 24.826 17.171 1.00 0.00 C ATOM 334 CD1 ILE A 22 30.593 26.307 15.083 1.00 0.00 C ATOM 0 H ILE A 22 26.635 26.040 19.038 1.00 0.00 H new ATOM 0 HA ILE A 22 27.846 28.164 17.505 1.00 0.00 H new ATOM 0 HB ILE A 22 29.747 26.666 17.689 1.00 0.00 H new ATOM 0 HG12 ILE A 22 28.452 26.370 14.936 1.00 0.00 H new ATOM 0 HG13 ILE A 22 29.174 27.860 15.511 1.00 0.00 H new ATOM 0 HG21 ILE A 22 29.740 24.370 16.801 1.00 0.00 H new ATOM 0 HG22 ILE A 22 28.678 24.555 18.217 1.00 0.00 H new ATOM 0 HG23 ILE A 22 27.977 24.467 16.584 1.00 0.00 H new ATOM 0 HD11 ILE A 22 30.732 26.636 14.053 1.00 0.00 H new ATOM 0 HD12 ILE A 22 31.377 26.732 15.709 1.00 0.00 H new ATOM 0 HD13 ILE A 22 30.644 25.219 15.126 1.00 0.00 H new ATOM 346 N GLY A 23 26.070 27.768 15.792 1.00 0.00 N ATOM 347 CA GLY A 23 25.032 27.592 14.766 1.00 0.00 C ATOM 348 C GLY A 23 23.661 27.167 15.314 1.00 0.00 C ATOM 349 O GLY A 23 23.086 26.185 14.832 1.00 0.00 O ATOM 0 H GLY A 23 26.484 28.700 15.794 1.00 0.00 H new ATOM 0 HA2 GLY A 23 24.917 28.528 14.220 1.00 0.00 H new ATOM 0 HA3 GLY A 23 25.371 26.844 14.049 1.00 0.00 H new ATOM 353 N GLU A 24 23.173 27.857 16.352 1.00 0.00 N ATOM 354 CA GLU A 24 21.964 27.538 17.140 1.00 0.00 C ATOM 355 C GLU A 24 22.000 26.187 17.895 1.00 0.00 C ATOM 356 O GLU A 24 20.993 25.761 18.462 1.00 0.00 O ATOM 357 CB GLU A 24 20.689 27.716 16.288 1.00 0.00 C ATOM 358 CG GLU A 24 20.397 29.181 15.921 1.00 0.00 C ATOM 359 CD GLU A 24 18.995 29.351 15.321 1.00 0.00 C ATOM 360 OE1 GLU A 24 18.343 30.395 15.578 1.00 0.00 O ATOM 361 OE2 GLU A 24 18.528 28.441 14.589 1.00 0.00 O1- ATOM 0 H GLU A 24 23.634 28.703 16.688 1.00 0.00 H new ATOM 0 HA GLU A 24 21.943 28.270 17.947 1.00 0.00 H new ATOM 0 HB2 GLU A 24 20.789 27.133 15.372 1.00 0.00 H new ATOM 0 HB3 GLU A 24 19.837 27.309 16.833 1.00 0.00 H new ATOM 0 HG2 GLU A 24 20.489 29.804 16.811 1.00 0.00 H new ATOM 0 HG3 GLU A 24 21.142 29.532 15.208 1.00 0.00 H new ATOM 368 N GLU A 25 23.144 25.507 17.940 1.00 0.00 N ATOM 369 CA GLU A 25 23.333 24.164 18.510 1.00 0.00 C ATOM 370 C GLU A 25 24.481 24.149 19.542 1.00 0.00 C ATOM 371 O GLU A 25 25.137 25.166 19.764 1.00 0.00 O ATOM 372 CB GLU A 25 23.570 23.200 17.326 1.00 0.00 C ATOM 373 CG GLU A 25 23.536 21.696 17.622 1.00 0.00 C ATOM 374 CD GLU A 25 22.347 21.304 18.500 1.00 0.00 C ATOM 375 OE1 GLU A 25 22.550 21.127 19.723 1.00 0.00 O ATOM 376 OE2 GLU A 25 21.207 21.226 17.983 1.00 0.00 O1- ATOM 0 H GLU A 25 24.010 25.892 17.563 1.00 0.00 H new ATOM 0 HA GLU A 25 22.452 23.844 19.066 1.00 0.00 H new ATOM 0 HB2 GLU A 25 22.819 23.410 16.565 1.00 0.00 H new ATOM 0 HB3 GLU A 25 24.541 23.435 16.889 1.00 0.00 H new ATOM 0 HG2 GLU A 25 23.489 21.144 16.683 1.00 0.00 H new ATOM 0 HG3 GLU A 25 24.462 21.404 18.117 1.00 0.00 H new ATOM 383 N CYS A 26 24.733 23.011 20.197 1.00 0.00 N ATOM 384 CA CYS A 26 25.857 22.825 21.117 1.00 0.00 C ATOM 385 C CYS A 26 26.601 21.495 20.891 1.00 0.00 C ATOM 386 O CYS A 26 25.985 20.455 20.637 1.00 0.00 O ATOM 387 CB CYS A 26 25.348 22.998 22.553 1.00 0.00 C ATOM 388 SG CYS A 26 26.580 22.767 23.861 1.00 0.00 S ATOM 0 H CYS A 26 24.150 22.179 20.100 1.00 0.00 H new ATOM 0 HA CYS A 26 26.611 23.587 20.919 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.926 23.998 22.650 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.535 22.291 22.717 1.00 0.00 H new ATOM 393 N GLU A 27 27.930 21.521 21.006 1.00 0.00 N ATOM 394 CA GLU A 27 28.834 20.365 20.916 1.00 0.00 C ATOM 395 C GLU A 27 29.827 20.376 22.086 1.00 0.00 C ATOM 396 O GLU A 27 30.230 21.445 22.550 1.00 0.00 O ATOM 397 CB GLU A 27 29.521 20.311 19.534 1.00 0.00 C ATOM 398 CG GLU A 27 30.355 21.551 19.141 1.00 0.00 C ATOM 399 CD GLU A 27 30.801 21.554 17.663 1.00 0.00 C ATOM 400 OE1 GLU A 27 31.961 21.944 17.375 1.00 0.00 O ATOM 401 OE2 GLU A 27 30.002 21.202 16.757 1.00 0.00 O1- ATOM 0 H GLU A 27 28.434 22.392 21.173 1.00 0.00 H new ATOM 0 HA GLU A 27 28.255 19.445 21.002 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.172 19.437 19.508 1.00 0.00 H new ATOM 0 HB3 GLU A 27 28.754 20.159 18.775 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.769 22.449 19.337 1.00 0.00 H new ATOM 0 HG3 GLU A 27 31.238 21.601 19.778 1.00 0.00 H new ATOM 408 N CYS A 28 30.209 19.202 22.598 1.00 0.00 N ATOM 409 CA CYS A 28 31.206 19.114 23.665 1.00 0.00 C ATOM 410 C CYS A 28 32.613 19.300 23.090 1.00 0.00 C ATOM 411 O CYS A 28 32.957 18.691 22.068 1.00 0.00 O ATOM 412 CB CYS A 28 31.087 17.795 24.438 1.00 0.00 C ATOM 413 SG CYS A 28 29.416 17.348 24.976 1.00 0.00 S ATOM 0 H CYS A 28 29.842 18.301 22.290 1.00 0.00 H new ATOM 0 HA CYS A 28 31.017 19.918 24.377 1.00 0.00 H new ATOM 0 HB2 CYS A 28 31.474 16.992 23.811 1.00 0.00 H new ATOM 0 HB3 CYS A 28 31.729 17.851 25.317 1.00 0.00 H new ATOM 418 N VAL A 29 33.447 20.098 23.763 1.00 0.00 N ATOM 419 CA VAL A 29 34.804 20.444 23.306 1.00 0.00 C ATOM 420 C VAL A 29 35.837 20.386 24.441 1.00 0.00 C ATOM 421 O VAL A 29 35.510 20.723 25.580 1.00 0.00 O ATOM 422 CB VAL A 29 34.836 21.828 22.625 1.00 0.00 C ATOM 423 CG1 VAL A 29 33.874 21.923 21.437 1.00 0.00 C ATOM 424 CG2 VAL A 29 34.551 22.998 23.572 1.00 0.00 C ATOM 0 H VAL A 29 33.199 20.530 24.653 1.00 0.00 H new ATOM 0 HA VAL A 29 35.080 19.688 22.570 1.00 0.00 H new ATOM 0 HB VAL A 29 35.865 21.916 22.275 1.00 0.00 H new ATOM 0 HG11 VAL A 29 33.938 22.918 20.996 1.00 0.00 H new ATOM 0 HG12 VAL A 29 34.144 21.177 20.690 1.00 0.00 H new ATOM 0 HG13 VAL A 29 32.855 21.742 21.779 1.00 0.00 H new ATOM 0 HG21 VAL A 29 34.592 23.935 23.016 1.00 0.00 H new ATOM 0 HG22 VAL A 29 33.560 22.879 24.009 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.298 23.014 24.366 1.00 0.00 H new ATOM 434 N PRO A 30 37.102 20.005 24.174 1.00 0.00 N ATOM 435 CA PRO A 30 38.168 20.021 25.182 1.00 0.00 C ATOM 436 C PRO A 30 38.684 21.438 25.509 1.00 0.00 C ATOM 437 O PRO A 30 39.450 21.594 26.462 1.00 0.00 O ATOM 438 CB PRO A 30 39.273 19.135 24.593 1.00 0.00 C ATOM 439 CG PRO A 30 39.123 19.337 23.087 1.00 0.00 C ATOM 440 CD PRO A 30 37.616 19.511 22.901 1.00 0.00 C ATOM 0 HA PRO A 30 37.802 19.653 26.140 1.00 0.00 H new ATOM 0 HB2 PRO A 30 40.260 19.438 24.943 1.00 0.00 H new ATOM 0 HB3 PRO A 30 39.142 18.090 24.873 1.00 0.00 H new ATOM 0 HG2 PRO A 30 39.674 20.212 22.742 1.00 0.00 H new ATOM 0 HG3 PRO A 30 39.501 18.481 22.527 1.00 0.00 H new ATOM 0 HD2 PRO A 30 37.402 20.214 22.096 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.145 18.565 22.632 1.00 0.00 H new ATOM 448 N TYR A 31 38.312 22.454 24.714 1.00 0.00 N ATOM 449 CA TYR A 31 38.823 23.835 24.770 1.00 0.00 C ATOM 450 C TYR A 31 38.310 24.613 25.987 1.00 0.00 C ATOM 451 O TYR A 31 37.184 25.159 25.930 1.00 0.00 O ATOM 452 CB TYR A 31 38.524 24.570 23.444 1.00 0.00 C ATOM 453 CG TYR A 31 38.638 23.743 22.175 1.00 0.00 C ATOM 454 CD1 TYR A 31 37.565 23.734 21.266 1.00 0.00 C ATOM 455 CD2 TYR A 31 39.784 22.969 21.911 1.00 0.00 C ATOM 456 CE1 TYR A 31 37.614 22.931 20.115 1.00 0.00 C ATOM 457 CE2 TYR A 31 39.839 22.161 20.756 1.00 0.00 C ATOM 458 CZ TYR A 31 38.750 22.139 19.860 1.00 0.00 C ATOM 459 OH TYR A 31 38.785 21.351 18.755 1.00 0.00 O ATOM 460 OXT TYR A 31 39.037 24.702 27.000 1.00 0.00 O1- ATOM 0 H TYR A 31 37.614 22.330 23.980 1.00 0.00 H new ATOM 0 HA TYR A 31 39.904 23.778 24.896 1.00 0.00 H new ATOM 0 HB2 TYR A 31 37.514 24.976 23.498 1.00 0.00 H new ATOM 0 HB3 TYR A 31 39.204 25.418 23.362 1.00 0.00 H new ATOM 0 HD1 TYR A 31 36.697 24.349 21.454 1.00 0.00 H new ATOM 0 HD2 TYR A 31 40.621 22.994 22.593 1.00 0.00 H new ATOM 0 HE1 TYR A 31 36.782 22.921 19.427 1.00 0.00 H new ATOM 0 HE2 TYR A 31 40.714 21.560 20.558 1.00 0.00 H new ATOM 0 HH TYR A 31 39.638 20.869 18.724 1.00 0.00 H new TER 470 TYR A 31