USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 245 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+ 155:sc= 0.00162 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.511 K(o=0.51,f=-0.13) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 68:sc= 1.27 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 107:sc= 0.0225 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 20.019 13.977 22.652 1.00 0.00 N ATOM 2 CA ALA A 1 19.777 15.204 23.430 1.00 0.00 C ATOM 3 C ALA A 1 20.466 16.386 22.749 1.00 0.00 C ATOM 4 O ALA A 1 21.641 16.296 22.395 1.00 0.00 O ATOM 5 CB ALA A 1 20.249 15.056 24.881 1.00 0.00 C ATOM 0 H1 ALA A 1 19.942 13.149 23.277 1.00 0.00 H new ATOM 0 H2 ALA A 1 19.314 13.904 21.891 1.00 0.00 H new ATOM 0 H3 ALA A 1 20.972 14.011 22.238 1.00 0.00 H new ATOM 0 HA ALA A 1 18.703 15.386 23.462 1.00 0.00 H new ATOM 0 HB1 ALA A 1 20.054 15.981 25.423 1.00 0.00 H new ATOM 0 HB2 ALA A 1 19.711 14.236 25.357 1.00 0.00 H new ATOM 0 HB3 ALA A 1 21.318 14.845 24.896 1.00 0.00 H new ATOM 13 N PHE A 2 19.742 17.475 22.484 1.00 0.00 N ATOM 14 CA PHE A 2 20.265 18.664 21.794 1.00 0.00 C ATOM 15 C PHE A 2 21.190 19.499 22.703 1.00 0.00 C ATOM 16 O PHE A 2 21.014 19.524 23.927 1.00 0.00 O ATOM 17 CB PHE A 2 19.103 19.521 21.271 1.00 0.00 C ATOM 18 CG PHE A 2 17.971 18.727 20.641 1.00 0.00 C ATOM 19 CD1 PHE A 2 16.734 18.629 21.304 1.00 0.00 C ATOM 20 CD2 PHE A 2 18.158 18.056 19.421 1.00 0.00 C ATOM 21 CE1 PHE A 2 15.697 17.859 20.758 1.00 0.00 C ATOM 22 CE2 PHE A 2 17.110 17.296 18.867 1.00 0.00 C ATOM 23 CZ PHE A 2 15.884 17.186 19.539 1.00 0.00 C ATOM 0 H PHE A 2 18.760 17.561 22.745 1.00 0.00 H new ATOM 0 HA PHE A 2 20.866 18.322 20.952 1.00 0.00 H new ATOM 0 HB2 PHE A 2 18.702 20.110 22.096 1.00 0.00 H new ATOM 0 HB3 PHE A 2 19.490 20.226 20.535 1.00 0.00 H new ATOM 0 HD1 PHE A 2 16.582 19.149 22.238 1.00 0.00 H new ATOM 0 HD2 PHE A 2 19.106 18.123 18.908 1.00 0.00 H new ATOM 0 HE1 PHE A 2 14.752 17.783 21.276 1.00 0.00 H new ATOM 0 HE2 PHE A 2 17.251 16.796 17.920 1.00 0.00 H new ATOM 0 HZ PHE A 2 15.088 16.587 19.122 1.00 0.00 H new ATOM 33 N CYS A 3 22.176 20.197 22.130 1.00 0.00 N ATOM 34 CA CYS A 3 23.128 21.015 22.898 1.00 0.00 C ATOM 35 C CYS A 3 22.544 22.359 23.382 1.00 0.00 C ATOM 36 O CYS A 3 21.752 23.003 22.688 1.00 0.00 O ATOM 37 CB CYS A 3 24.398 21.227 22.073 1.00 0.00 C ATOM 38 SG CYS A 3 24.189 22.081 20.496 1.00 0.00 S ATOM 0 H CYS A 3 22.339 20.213 21.123 1.00 0.00 H new ATOM 0 HA CYS A 3 23.365 20.463 23.808 1.00 0.00 H new ATOM 0 HB2 CYS A 3 25.109 21.791 22.677 1.00 0.00 H new ATOM 0 HB3 CYS A 3 24.847 20.253 21.879 1.00 0.00 H new ATOM 43 N ASN A 4 22.947 22.799 24.582 1.00 0.00 N ATOM 44 CA ASN A 4 22.559 24.092 25.176 1.00 0.00 C ATOM 45 C ASN A 4 23.420 25.265 24.651 1.00 0.00 C ATOM 46 O ASN A 4 24.167 25.913 25.392 1.00 0.00 O ATOM 47 CB ASN A 4 22.464 23.975 26.713 1.00 0.00 C ATOM 48 CG ASN A 4 23.647 23.350 27.423 1.00 0.00 C ATOM 49 OD1 ASN A 4 23.532 22.297 28.033 1.00 0.00 O ATOM 50 ND2 ASN A 4 24.803 23.959 27.368 1.00 0.00 N ATOM 0 H ASN A 4 23.566 22.255 25.183 1.00 0.00 H new ATOM 0 HA ASN A 4 21.554 24.349 24.841 1.00 0.00 H new ATOM 0 HB2 ASN A 4 22.311 24.974 27.121 1.00 0.00 H new ATOM 0 HB3 ASN A 4 21.575 23.392 26.955 1.00 0.00 H new ATOM 0 HD21 ASN A 4 25.615 23.556 27.836 1.00 0.00 H new ATOM 0 HD22 ASN A 4 24.893 24.837 26.857 1.00 0.00 H new ATOM 57 N LEU A 5 23.394 25.475 23.329 1.00 0.00 N ATOM 58 CA LEU A 5 24.209 26.469 22.623 1.00 0.00 C ATOM 59 C LEU A 5 23.930 27.918 23.066 1.00 0.00 C ATOM 60 O LEU A 5 24.878 28.678 23.254 1.00 0.00 O ATOM 61 CB LEU A 5 24.029 26.276 21.106 1.00 0.00 C ATOM 62 CG LEU A 5 24.829 27.257 20.224 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.336 27.204 20.469 1.00 0.00 C ATOM 64 CD2 LEU A 5 24.579 26.932 18.753 1.00 0.00 C ATOM 0 H LEU A 5 22.788 24.943 22.704 1.00 0.00 H new ATOM 0 HA LEU A 5 25.253 26.301 22.887 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.321 25.258 20.847 1.00 0.00 H new ATOM 0 HB3 LEU A 5 22.971 26.375 20.865 1.00 0.00 H new ATOM 0 HG LEU A 5 24.484 28.257 20.486 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.836 27.919 19.816 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.545 27.455 21.509 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.704 26.200 20.257 1.00 0.00 H new ATOM 0 HD21 LEU A 5 25.143 27.623 18.127 1.00 0.00 H new ATOM 0 HD22 LEU A 5 24.900 25.911 18.546 1.00 0.00 H new ATOM 0 HD23 LEU A 5 23.516 27.029 18.535 1.00 0.00 H new ATOM 76 N ARG A 6 22.672 28.303 23.317 1.00 0.00 N ATOM 77 CA ARG A 6 22.325 29.672 23.776 1.00 0.00 C ATOM 78 C ARG A 6 22.958 30.009 25.134 1.00 0.00 C ATOM 79 O ARG A 6 23.377 31.152 25.346 1.00 0.00 O ATOM 80 CB ARG A 6 20.794 29.833 23.830 1.00 0.00 C ATOM 81 CG ARG A 6 20.132 30.312 22.525 1.00 0.00 C ATOM 82 CD ARG A 6 20.354 29.421 21.295 1.00 0.00 C ATOM 83 NE ARG A 6 21.654 29.675 20.654 1.00 0.00 N ATOM 84 CZ ARG A 6 21.926 29.518 19.371 1.00 0.00 C ATOM 85 NH1 ARG A 6 21.149 28.905 18.526 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 23.026 29.991 18.886 1.00 0.00 N ATOM 0 H ARG A 6 21.866 27.687 23.212 1.00 0.00 H new ATOM 0 HA ARG A 6 22.736 30.378 23.055 1.00 0.00 H new ATOM 0 HB2 ARG A 6 20.355 28.875 24.109 1.00 0.00 H new ATOM 0 HB3 ARG A 6 20.548 30.540 24.623 1.00 0.00 H new ATOM 0 HG2 ARG A 6 19.059 30.402 22.696 1.00 0.00 H new ATOM 0 HG3 ARG A 6 20.503 31.311 22.298 1.00 0.00 H new ATOM 0 HD2 ARG A 6 20.295 28.374 21.591 1.00 0.00 H new ATOM 0 HD3 ARG A 6 19.555 29.594 20.574 1.00 0.00 H new ATOM 0 HE ARG A 6 22.412 30.001 21.253 1.00 0.00 H new ATOM 0 HH11 ARG A 6 20.264 28.508 18.842 1.00 0.00 H new ATOM 0 HH12 ARG A 6 21.425 28.822 17.548 1.00 0.00 H new ATOM 0 HH21 ARG A 6 23.681 30.484 19.493 1.00 0.00 H new ATOM 0 HH22 ARG A 6 23.240 29.872 17.896 1.00 0.00 H new ATOM 100 N ARG A 7 23.101 29.010 26.013 1.00 0.00 N ATOM 101 CA ARG A 7 23.858 29.100 27.279 1.00 0.00 C ATOM 102 C ARG A 7 25.372 29.043 27.063 1.00 0.00 C ATOM 103 O ARG A 7 26.109 29.787 27.699 1.00 0.00 O ATOM 104 CB ARG A 7 23.402 27.996 28.250 1.00 0.00 C ATOM 105 CG ARG A 7 23.935 28.222 29.676 1.00 0.00 C ATOM 106 CD ARG A 7 23.458 27.118 30.618 1.00 0.00 C ATOM 107 NE ARG A 7 24.231 25.872 30.461 1.00 0.00 N ATOM 108 CZ ARG A 7 23.863 24.663 30.848 1.00 0.00 C ATOM 109 NH1 ARG A 7 22.669 24.408 31.302 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 24.709 23.680 30.792 1.00 0.00 N ATOM 0 H ARG A 7 22.685 28.091 25.865 1.00 0.00 H new ATOM 0 HA ARG A 7 23.642 30.074 27.718 1.00 0.00 H new ATOM 0 HB2 ARG A 7 22.313 27.961 28.272 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.745 27.028 27.884 1.00 0.00 H new ATOM 0 HG2 ARG A 7 25.025 28.247 29.661 1.00 0.00 H new ATOM 0 HG3 ARG A 7 23.598 29.191 30.045 1.00 0.00 H new ATOM 0 HD2 ARG A 7 23.537 27.464 31.649 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.404 26.914 30.430 1.00 0.00 H new ATOM 0 HE ARG A 7 25.141 25.951 30.008 1.00 0.00 H new ATOM 0 HH11 ARG A 7 21.978 25.156 31.369 1.00 0.00 H new ATOM 0 HH12 ARG A 7 22.425 23.461 31.591 1.00 0.00 H new ATOM 0 HH21 ARG A 7 25.656 23.841 30.450 1.00 0.00 H new ATOM 0 HH22 ARG A 7 24.427 22.746 31.090 1.00 0.00 H new ATOM 124 N CYS A 8 25.844 28.219 26.133 1.00 0.00 N ATOM 125 CA CYS A 8 27.261 28.126 25.761 1.00 0.00 C ATOM 126 C CYS A 8 27.801 29.470 25.258 1.00 0.00 C ATOM 127 O CYS A 8 28.877 29.902 25.663 1.00 0.00 O ATOM 128 CB CYS A 8 27.391 27.025 24.707 1.00 0.00 C ATOM 129 SG CYS A 8 29.069 26.524 24.273 1.00 0.00 S ATOM 0 H CYS A 8 25.246 27.584 25.604 1.00 0.00 H new ATOM 0 HA CYS A 8 27.864 27.875 26.633 1.00 0.00 H new ATOM 0 HB2 CYS A 8 26.853 26.146 25.063 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.889 27.360 23.799 1.00 0.00 H new ATOM 134 N GLU A 9 27.010 30.198 24.468 1.00 0.00 N ATOM 135 CA GLU A 9 27.357 31.531 23.978 1.00 0.00 C ATOM 136 C GLU A 9 27.615 32.536 25.118 1.00 0.00 C ATOM 137 O GLU A 9 28.596 33.276 25.040 1.00 0.00 O ATOM 138 CB GLU A 9 26.275 32.006 22.984 1.00 0.00 C ATOM 139 CG GLU A 9 26.412 31.216 21.663 1.00 0.00 C ATOM 140 CD GLU A 9 25.260 31.449 20.678 1.00 0.00 C ATOM 141 OE1 GLU A 9 24.065 31.492 21.069 1.00 0.00 O ATOM 142 OE2 GLU A 9 25.566 31.533 19.461 1.00 0.00 O1- ATOM 0 H GLU A 9 26.098 29.873 24.147 1.00 0.00 H new ATOM 0 HA GLU A 9 28.307 31.472 23.447 1.00 0.00 H new ATOM 0 HB2 GLU A 9 25.283 31.856 23.410 1.00 0.00 H new ATOM 0 HB3 GLU A 9 26.382 33.074 22.795 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.350 31.492 21.182 1.00 0.00 H new ATOM 0 HG3 GLU A 9 26.472 30.152 21.892 1.00 0.00 H new ATOM 149 N LEU A 10 26.820 32.534 26.202 1.00 0.00 N ATOM 150 CA LEU A 10 27.054 33.413 27.364 1.00 0.00 C ATOM 151 C LEU A 10 28.096 32.847 28.352 1.00 0.00 C ATOM 152 O LEU A 10 28.878 33.592 28.950 1.00 0.00 O ATOM 153 CB LEU A 10 25.718 33.839 28.017 1.00 0.00 C ATOM 154 CG LEU A 10 24.875 32.779 28.757 1.00 0.00 C ATOM 155 CD1 LEU A 10 25.312 32.541 30.206 1.00 0.00 C ATOM 156 CD2 LEU A 10 23.411 33.207 28.802 1.00 0.00 C ATOM 0 H LEU A 10 26.004 31.930 26.299 1.00 0.00 H new ATOM 0 HA LEU A 10 27.517 34.329 26.997 1.00 0.00 H new ATOM 0 HB2 LEU A 10 25.938 34.638 28.725 1.00 0.00 H new ATOM 0 HB3 LEU A 10 25.092 34.270 27.235 1.00 0.00 H new ATOM 0 HG LEU A 10 25.020 31.857 28.194 1.00 0.00 H new ATOM 0 HD11 LEU A 10 24.673 31.783 30.659 1.00 0.00 H new ATOM 0 HD12 LEU A 10 26.347 32.199 30.222 1.00 0.00 H new ATOM 0 HD13 LEU A 10 25.228 33.471 30.769 1.00 0.00 H new ATOM 0 HD21 LEU A 10 22.827 32.451 29.327 1.00 0.00 H new ATOM 0 HD22 LEU A 10 23.326 34.159 29.326 1.00 0.00 H new ATOM 0 HD23 LEU A 10 23.033 33.317 27.786 1.00 0.00 H new ATOM 168 N SER A 11 28.173 31.523 28.500 1.00 0.00 N ATOM 169 CA SER A 11 29.057 30.865 29.478 1.00 0.00 C ATOM 170 C SER A 11 30.512 30.864 28.998 1.00 0.00 C ATOM 171 O SER A 11 31.418 31.134 29.788 1.00 0.00 O ATOM 172 CB SER A 11 28.539 29.458 29.799 1.00 0.00 C ATOM 173 OG SER A 11 29.147 28.971 30.979 1.00 0.00 O ATOM 0 H SER A 11 27.623 30.869 27.944 1.00 0.00 H new ATOM 0 HA SER A 11 29.043 31.436 30.407 1.00 0.00 H new ATOM 0 HB2 SER A 11 27.456 29.481 29.922 1.00 0.00 H new ATOM 0 HB3 SER A 11 28.752 28.786 28.968 1.00 0.00 H new ATOM 0 HG SER A 11 28.808 28.073 31.175 1.00 0.00 H new ATOM 179 N CYS A 12 30.742 30.718 27.685 1.00 0.00 N ATOM 180 CA CYS A 12 32.060 30.940 27.075 1.00 0.00 C ATOM 181 C CYS A 12 32.372 32.437 26.919 1.00 0.00 C ATOM 182 O CYS A 12 33.528 32.834 27.072 1.00 0.00 O ATOM 183 CB CYS A 12 32.139 30.232 25.724 1.00 0.00 C ATOM 184 SG CYS A 12 32.025 28.429 25.804 1.00 0.00 S ATOM 0 H CYS A 12 30.021 30.443 27.018 1.00 0.00 H new ATOM 0 HA CYS A 12 32.812 30.520 27.743 1.00 0.00 H new ATOM 0 HB2 CYS A 12 31.337 30.605 25.087 1.00 0.00 H new ATOM 0 HB3 CYS A 12 33.079 30.501 25.243 1.00 0.00 H new ATOM 189 N ARG A 13 31.364 33.308 26.732 1.00 0.00 N ATOM 190 CA ARG A 13 31.601 34.777 26.695 1.00 0.00 C ATOM 191 C ARG A 13 32.060 35.305 28.056 1.00 0.00 C ATOM 192 O ARG A 13 32.874 36.224 28.119 1.00 0.00 O ATOM 193 CB ARG A 13 30.359 35.518 26.177 1.00 0.00 C ATOM 194 CG ARG A 13 30.513 37.047 26.172 1.00 0.00 C ATOM 195 CD ARG A 13 29.438 37.722 25.314 1.00 0.00 C ATOM 196 NE ARG A 13 28.074 37.438 25.796 1.00 0.00 N ATOM 197 CZ ARG A 13 27.014 37.108 25.084 1.00 0.00 C ATOM 198 NH1 ARG A 13 27.035 36.836 23.815 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 25.853 37.032 25.657 1.00 0.00 N ATOM 0 H ARG A 13 30.390 33.034 26.605 1.00 0.00 H new ATOM 0 HA ARG A 13 32.413 34.971 25.994 1.00 0.00 H new ATOM 0 HB2 ARG A 13 30.140 35.180 25.164 1.00 0.00 H new ATOM 0 HB3 ARG A 13 29.502 35.249 26.795 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.452 37.422 27.194 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.500 37.312 25.794 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.603 38.800 25.312 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.534 37.383 24.283 1.00 0.00 H new ATOM 0 HE ARG A 13 27.933 37.505 26.804 1.00 0.00 H new ATOM 0 HH11 ARG A 13 27.915 36.870 23.301 1.00 0.00 H new ATOM 0 HH12 ARG A 13 26.171 36.588 23.332 1.00 0.00 H new ATOM 0 HH21 ARG A 13 25.763 37.227 26.654 1.00 0.00 H new ATOM 0 HH22 ARG A 13 25.030 36.777 25.111 1.00 0.00 H new ATOM 213 N SER A 14 31.653 34.631 29.134 1.00 0.00 N ATOM 214 CA SER A 14 32.156 34.854 30.498 1.00 0.00 C ATOM 215 C SER A 14 33.651 34.504 30.679 1.00 0.00 C ATOM 216 O SER A 14 34.245 34.851 31.701 1.00 0.00 O ATOM 217 CB SER A 14 31.299 34.087 31.514 1.00 0.00 C ATOM 218 OG SER A 14 29.911 34.351 31.334 1.00 0.00 O ATOM 0 H SER A 14 30.947 33.896 29.085 1.00 0.00 H new ATOM 0 HA SER A 14 32.075 35.926 30.679 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.483 33.017 31.412 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.595 34.366 32.525 1.00 0.00 H new ATOM 0 HG SER A 14 29.611 33.959 30.487 1.00 0.00 H new ATOM 224 N LEU A 15 34.283 33.859 29.688 1.00 0.00 N ATOM 225 CA LEU A 15 35.732 33.597 29.589 1.00 0.00 C ATOM 226 C LEU A 15 36.412 34.411 28.461 1.00 0.00 C ATOM 227 O LEU A 15 37.620 34.292 28.249 1.00 0.00 O ATOM 228 CB LEU A 15 35.962 32.085 29.362 1.00 0.00 C ATOM 229 CG LEU A 15 35.258 31.131 30.347 1.00 0.00 C ATOM 230 CD1 LEU A 15 35.533 29.681 29.951 1.00 0.00 C ATOM 231 CD2 LEU A 15 35.730 31.332 31.788 1.00 0.00 C ATOM 0 H LEU A 15 33.772 33.484 28.889 1.00 0.00 H new ATOM 0 HA LEU A 15 36.189 33.915 30.526 1.00 0.00 H new ATOM 0 HB2 LEU A 15 35.634 31.837 28.352 1.00 0.00 H new ATOM 0 HB3 LEU A 15 37.034 31.892 29.406 1.00 0.00 H new ATOM 0 HG LEU A 15 34.192 31.355 30.298 1.00 0.00 H new ATOM 0 HD11 LEU A 15 35.033 29.012 30.651 1.00 0.00 H new ATOM 0 HD12 LEU A 15 35.156 29.501 28.944 1.00 0.00 H new ATOM 0 HD13 LEU A 15 36.607 29.495 29.975 1.00 0.00 H new ATOM 0 HD21 LEU A 15 35.205 30.637 32.443 1.00 0.00 H new ATOM 0 HD22 LEU A 15 36.803 31.148 31.849 1.00 0.00 H new ATOM 0 HD23 LEU A 15 35.519 32.355 32.101 1.00 0.00 H new ATOM 243 N GLY A 16 35.649 35.219 27.713 1.00 0.00 N ATOM 244 CA GLY A 16 36.114 35.938 26.521 1.00 0.00 C ATOM 245 C GLY A 16 36.214 35.081 25.253 1.00 0.00 C ATOM 246 O GLY A 16 37.064 35.357 24.402 1.00 0.00 O ATOM 0 H GLY A 16 34.667 35.395 27.926 1.00 0.00 H new ATOM 0 HA2 GLY A 16 35.437 36.770 26.328 1.00 0.00 H new ATOM 0 HA3 GLY A 16 37.094 36.367 26.731 1.00 0.00 H new ATOM 250 N LEU A 17 35.389 34.032 25.132 1.00 0.00 N ATOM 251 CA LEU A 17 35.424 33.041 24.046 1.00 0.00 C ATOM 252 C LEU A 17 34.063 32.861 23.351 1.00 0.00 C ATOM 253 O LEU A 17 32.996 33.066 23.939 1.00 0.00 O ATOM 254 CB LEU A 17 35.934 31.690 24.595 1.00 0.00 C ATOM 255 CG LEU A 17 37.378 31.709 25.126 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.753 30.403 25.821 1.00 0.00 C ATOM 257 CD2 LEU A 17 38.419 31.974 24.036 1.00 0.00 C ATOM 0 H LEU A 17 34.652 33.843 25.812 1.00 0.00 H new ATOM 0 HA LEU A 17 36.109 33.417 23.286 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.271 31.368 25.398 1.00 0.00 H new ATOM 0 HB3 LEU A 17 35.863 30.943 23.804 1.00 0.00 H new ATOM 0 HG LEU A 17 37.393 32.533 25.840 1.00 0.00 H new ATOM 0 HD11 LEU A 17 38.781 30.463 26.179 1.00 0.00 H new ATOM 0 HD12 LEU A 17 37.084 30.235 26.665 1.00 0.00 H new ATOM 0 HD13 LEU A 17 37.662 29.577 25.116 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.416 31.974 24.477 1.00 0.00 H new ATOM 0 HD22 LEU A 17 38.358 31.194 23.277 1.00 0.00 H new ATOM 0 HD23 LEU A 17 38.225 32.943 23.576 1.00 0.00 H new ATOM 269 N LEU A 18 34.113 32.423 22.092 1.00 0.00 N ATOM 270 CA LEU A 18 32.962 31.974 21.316 1.00 0.00 C ATOM 271 C LEU A 18 32.403 30.677 21.914 1.00 0.00 C ATOM 272 O LEU A 18 33.151 29.725 22.144 1.00 0.00 O ATOM 273 CB LEU A 18 33.400 31.768 19.852 1.00 0.00 C ATOM 274 CG LEU A 18 32.328 31.169 18.919 1.00 0.00 C ATOM 275 CD1 LEU A 18 31.124 32.094 18.743 1.00 0.00 C ATOM 276 CD2 LEU A 18 32.925 30.884 17.542 1.00 0.00 C ATOM 0 H LEU A 18 34.987 32.370 21.569 1.00 0.00 H new ATOM 0 HA LEU A 18 32.171 32.724 21.347 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.715 32.729 19.446 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.273 31.116 19.840 1.00 0.00 H new ATOM 0 HG LEU A 18 31.987 30.247 19.389 1.00 0.00 H new ATOM 0 HD11 LEU A 18 30.399 31.625 18.077 1.00 0.00 H new ATOM 0 HD12 LEU A 18 30.661 32.277 19.713 1.00 0.00 H new ATOM 0 HD13 LEU A 18 31.452 33.040 18.313 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.158 30.461 16.893 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.297 31.812 17.108 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.747 30.175 17.641 1.00 0.00 H new ATOM 288 N GLY A 19 31.085 30.633 22.132 1.00 0.00 N ATOM 289 CA GLY A 19 30.367 29.400 22.459 1.00 0.00 C ATOM 290 C GLY A 19 30.042 28.604 21.190 1.00 0.00 C ATOM 291 O GLY A 19 29.267 29.064 20.346 1.00 0.00 O ATOM 0 H GLY A 19 30.485 31.456 22.086 1.00 0.00 H new ATOM 0 HA2 GLY A 19 30.971 28.790 23.131 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.445 29.641 22.988 1.00 0.00 H new ATOM 295 N LYS A 20 30.640 27.414 21.066 1.00 0.00 N ATOM 296 CA LYS A 20 30.566 26.494 19.929 1.00 0.00 C ATOM 297 C LYS A 20 29.927 25.166 20.349 1.00 0.00 C ATOM 298 O LYS A 20 30.349 24.568 21.335 1.00 0.00 O ATOM 299 CB LYS A 20 32.018 26.294 19.442 1.00 0.00 C ATOM 300 CG LYS A 20 32.145 25.388 18.215 1.00 0.00 C ATOM 301 CD LYS A 20 31.693 26.097 16.938 1.00 0.00 C ATOM 302 CE LYS A 20 31.148 25.052 15.970 1.00 0.00 C ATOM 303 NZ LYS A 20 31.106 25.550 14.576 1.00 0.00 N1+ ATOM 0 H LYS A 20 31.230 27.044 21.811 1.00 0.00 H new ATOM 0 HA LYS A 20 29.942 26.894 19.130 1.00 0.00 H new ATOM 0 HB2 LYS A 20 32.449 27.267 19.208 1.00 0.00 H new ATOM 0 HB3 LYS A 20 32.608 25.871 20.255 1.00 0.00 H new ATOM 0 HG2 LYS A 20 33.181 25.067 18.106 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.547 24.489 18.363 1.00 0.00 H new ATOM 0 HD2 LYS A 20 30.926 26.837 17.167 1.00 0.00 H new ATOM 0 HD3 LYS A 20 32.528 26.632 16.486 1.00 0.00 H new ATOM 0 HE2 LYS A 20 31.769 24.157 16.016 1.00 0.00 H new ATOM 0 HE3 LYS A 20 30.145 24.760 16.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 30.729 24.807 13.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 30.493 26.388 14.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 32.067 25.805 14.269 1.00 0.00 H new ATOM 317 N CYS A 21 28.957 24.660 19.590 1.00 0.00 N ATOM 318 CA CYS A 21 28.380 23.324 19.772 1.00 0.00 C ATOM 319 C CYS A 21 28.875 22.335 18.706 1.00 0.00 C ATOM 320 O CYS A 21 28.803 22.616 17.507 1.00 0.00 O ATOM 321 CB CYS A 21 26.851 23.411 19.777 1.00 0.00 C ATOM 322 SG CYS A 21 26.001 21.815 19.621 1.00 0.00 S ATOM 0 H CYS A 21 28.540 25.175 18.815 1.00 0.00 H new ATOM 0 HA CYS A 21 28.714 22.941 20.736 1.00 0.00 H new ATOM 0 HB2 CYS A 21 26.531 23.889 20.703 1.00 0.00 H new ATOM 0 HB3 CYS A 21 26.535 24.057 18.958 1.00 0.00 H new ATOM 327 N ILE A 22 29.316 21.149 19.139 1.00 0.00 N ATOM 328 CA ILE A 22 29.580 20.017 18.234 1.00 0.00 C ATOM 329 C ILE A 22 28.257 19.301 17.900 1.00 0.00 C ATOM 330 O ILE A 22 27.814 19.327 16.751 1.00 0.00 O ATOM 331 CB ILE A 22 30.672 19.086 18.808 1.00 0.00 C ATOM 332 CG1 ILE A 22 32.022 19.842 18.868 1.00 0.00 C ATOM 333 CG2 ILE A 22 30.798 17.807 17.961 1.00 0.00 C ATOM 334 CD1 ILE A 22 33.190 19.027 19.435 1.00 0.00 C ATOM 0 H ILE A 22 29.500 20.944 20.121 1.00 0.00 H new ATOM 0 HA ILE A 22 29.986 20.383 17.291 1.00 0.00 H new ATOM 0 HB ILE A 22 30.389 18.789 19.818 1.00 0.00 H new ATOM 0 HG12 ILE A 22 32.282 20.173 17.863 1.00 0.00 H new ATOM 0 HG13 ILE A 22 31.894 20.738 19.475 1.00 0.00 H new ATOM 0 HG21 ILE A 22 31.572 17.166 18.383 1.00 0.00 H new ATOM 0 HG22 ILE A 22 29.847 17.275 17.961 1.00 0.00 H new ATOM 0 HG23 ILE A 22 31.065 18.073 16.938 1.00 0.00 H new ATOM 0 HD11 ILE A 22 34.093 19.638 19.438 1.00 0.00 H new ATOM 0 HD12 ILE A 22 32.957 18.718 20.454 1.00 0.00 H new ATOM 0 HD13 ILE A 22 33.352 18.144 18.817 1.00 0.00 H new ATOM 346 N GLY A 23 27.602 18.717 18.909 1.00 0.00 N ATOM 347 CA GLY A 23 26.282 18.076 18.801 1.00 0.00 C ATOM 348 C GLY A 23 25.605 17.873 20.161 1.00 0.00 C ATOM 349 O GLY A 23 24.419 18.168 20.313 1.00 0.00 O ATOM 0 H GLY A 23 27.985 18.675 19.853 1.00 0.00 H new ATOM 0 HA2 GLY A 23 25.638 18.686 18.168 1.00 0.00 H new ATOM 0 HA3 GLY A 23 26.392 17.110 18.308 1.00 0.00 H new ATOM 353 N GLU A 24 26.369 17.427 21.158 1.00 0.00 N ATOM 354 CA GLU A 24 26.020 17.397 22.592 1.00 0.00 C ATOM 355 C GLU A 24 26.940 18.340 23.388 1.00 0.00 C ATOM 356 O GLU A 24 26.532 18.911 24.399 1.00 0.00 O ATOM 357 CB GLU A 24 26.192 15.980 23.178 1.00 0.00 C ATOM 358 CG GLU A 24 25.212 14.935 22.635 1.00 0.00 C ATOM 359 CD GLU A 24 25.632 13.518 23.049 1.00 0.00 C ATOM 360 OE1 GLU A 24 25.246 13.018 24.133 1.00 0.00 O ATOM 361 OE2 GLU A 24 26.360 12.848 22.273 1.00 0.00 O1- ATOM 0 H GLU A 24 27.302 17.054 20.985 1.00 0.00 H new ATOM 0 HA GLU A 24 24.979 17.711 22.674 1.00 0.00 H new ATOM 0 HB2 GLU A 24 27.209 15.641 22.979 1.00 0.00 H new ATOM 0 HB3 GLU A 24 26.080 16.034 24.261 1.00 0.00 H new ATOM 0 HG2 GLU A 24 24.209 15.144 23.007 1.00 0.00 H new ATOM 0 HG3 GLU A 24 25.169 15.002 21.548 1.00 0.00 H new ATOM 368 N GLU A 25 28.196 18.489 22.959 1.00 0.00 N ATOM 369 CA GLU A 25 29.257 19.200 23.674 1.00 0.00 C ATOM 370 C GLU A 25 29.343 20.696 23.318 1.00 0.00 C ATOM 371 O GLU A 25 29.431 21.064 22.143 1.00 0.00 O ATOM 372 CB GLU A 25 30.587 18.478 23.384 1.00 0.00 C ATOM 373 CG GLU A 25 31.805 18.985 24.167 1.00 0.00 C ATOM 374 CD GLU A 25 31.844 18.548 25.639 1.00 0.00 C ATOM 375 OE1 GLU A 25 30.803 18.186 26.242 1.00 0.00 O ATOM 376 OE2 GLU A 25 32.936 18.606 26.248 1.00 0.00 O1- ATOM 0 H GLU A 25 28.513 18.103 22.070 1.00 0.00 H new ATOM 0 HA GLU A 25 29.029 19.180 24.740 1.00 0.00 H new ATOM 0 HB2 GLU A 25 30.457 17.417 23.598 1.00 0.00 H new ATOM 0 HB3 GLU A 25 30.801 18.565 22.319 1.00 0.00 H new ATOM 0 HG2 GLU A 25 32.711 18.633 23.673 1.00 0.00 H new ATOM 0 HG3 GLU A 25 31.821 20.074 24.124 1.00 0.00 H new ATOM 383 N CYS A 26 29.356 21.541 24.352 1.00 0.00 N ATOM 384 CA CYS A 26 29.684 22.963 24.304 1.00 0.00 C ATOM 385 C CYS A 26 31.196 23.145 24.496 1.00 0.00 C ATOM 386 O CYS A 26 31.764 22.655 25.479 1.00 0.00 O ATOM 387 CB CYS A 26 28.932 23.694 25.434 1.00 0.00 C ATOM 388 SG CYS A 26 29.560 25.349 25.852 1.00 0.00 S ATOM 0 H CYS A 26 29.125 21.231 25.296 1.00 0.00 H new ATOM 0 HA CYS A 26 29.389 23.376 23.339 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.884 23.784 25.150 1.00 0.00 H new ATOM 0 HB3 CYS A 26 28.967 23.074 26.330 1.00 0.00 H new ATOM 393 N LYS A 27 31.852 23.865 23.583 1.00 0.00 N ATOM 394 CA LYS A 27 33.254 24.280 23.675 1.00 0.00 C ATOM 395 C LYS A 27 33.437 25.796 23.650 1.00 0.00 C ATOM 396 O LYS A 27 32.671 26.516 23.010 1.00 0.00 O ATOM 397 CB LYS A 27 34.066 23.608 22.568 1.00 0.00 C ATOM 398 CG LYS A 27 33.746 22.108 22.490 1.00 0.00 C ATOM 399 CD LYS A 27 34.931 21.298 22.002 1.00 0.00 C ATOM 400 CE LYS A 27 35.498 21.829 20.684 1.00 0.00 C ATOM 401 NZ LYS A 27 36.677 21.051 20.256 1.00 0.00 N1+ ATOM 0 H LYS A 27 31.404 24.188 22.726 1.00 0.00 H new ATOM 0 HA LYS A 27 33.624 23.954 24.647 1.00 0.00 H new ATOM 0 HB2 LYS A 27 33.846 24.081 21.611 1.00 0.00 H new ATOM 0 HB3 LYS A 27 35.131 23.748 22.756 1.00 0.00 H new ATOM 0 HG2 LYS A 27 33.443 21.750 23.474 1.00 0.00 H new ATOM 0 HG3 LYS A 27 32.900 21.952 21.820 1.00 0.00 H new ATOM 0 HD2 LYS A 27 35.713 21.309 22.761 1.00 0.00 H new ATOM 0 HD3 LYS A 27 34.628 20.259 21.872 1.00 0.00 H new ATOM 0 HE2 LYS A 27 34.730 21.785 19.911 1.00 0.00 H new ATOM 0 HE3 LYS A 27 35.774 22.877 20.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 37.039 21.434 19.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 37.417 21.114 20.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 36.406 20.056 20.123 1.00 0.00 H new ATOM 415 N CYS A 28 34.504 26.245 24.304 1.00 0.00 N ATOM 416 CA CYS A 28 34.933 27.641 24.360 1.00 0.00 C ATOM 417 C CYS A 28 36.209 27.809 23.521 1.00 0.00 C ATOM 418 O CYS A 28 37.235 27.175 23.788 1.00 0.00 O ATOM 419 CB CYS A 28 35.093 28.068 25.824 1.00 0.00 C ATOM 420 SG CYS A 28 33.643 27.828 26.897 1.00 0.00 S ATOM 0 H CYS A 28 35.118 25.623 24.830 1.00 0.00 H new ATOM 0 HA CYS A 28 34.184 28.304 23.927 1.00 0.00 H new ATOM 0 HB2 CYS A 28 35.930 27.516 26.252 1.00 0.00 H new ATOM 0 HB3 CYS A 28 35.363 29.124 25.845 1.00 0.00 H new ATOM 425 N VAL A 29 36.135 28.648 22.487 1.00 0.00 N ATOM 426 CA VAL A 29 37.151 28.780 21.423 1.00 0.00 C ATOM 427 C VAL A 29 37.293 30.242 20.965 1.00 0.00 C ATOM 428 O VAL A 29 36.410 31.053 21.252 1.00 0.00 O ATOM 429 CB VAL A 29 36.806 27.861 20.223 1.00 0.00 C ATOM 430 CG1 VAL A 29 36.856 26.372 20.597 1.00 0.00 C ATOM 431 CG2 VAL A 29 35.434 28.157 19.604 1.00 0.00 C ATOM 0 H VAL A 29 35.344 29.278 22.356 1.00 0.00 H new ATOM 0 HA VAL A 29 38.110 28.466 21.835 1.00 0.00 H new ATOM 0 HB VAL A 29 37.576 28.082 19.484 1.00 0.00 H new ATOM 0 HG11 VAL A 29 36.607 25.769 19.724 1.00 0.00 H new ATOM 0 HG12 VAL A 29 37.858 26.117 20.941 1.00 0.00 H new ATOM 0 HG13 VAL A 29 36.138 26.172 21.392 1.00 0.00 H new ATOM 0 HG21 VAL A 29 35.257 27.478 18.770 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.658 28.018 20.356 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.411 29.186 19.245 1.00 0.00 H new ATOM 441 N PRO A 30 38.377 30.626 20.268 1.00 0.00 N ATOM 442 CA PRO A 30 38.499 31.962 19.685 1.00 0.00 C ATOM 443 C PRO A 30 37.376 32.288 18.684 1.00 0.00 C ATOM 444 O PRO A 30 36.922 31.411 17.947 1.00 0.00 O ATOM 445 CB PRO A 30 39.875 31.992 19.008 1.00 0.00 C ATOM 446 CG PRO A 30 40.674 30.943 19.778 1.00 0.00 C ATOM 447 CD PRO A 30 39.621 29.887 20.103 1.00 0.00 C ATOM 0 HA PRO A 30 38.405 32.724 20.459 1.00 0.00 H new ATOM 0 HB2 PRO A 30 39.806 31.746 17.948 1.00 0.00 H new ATOM 0 HB3 PRO A 30 40.335 32.978 19.077 1.00 0.00 H new ATOM 0 HG2 PRO A 30 41.486 30.533 19.178 1.00 0.00 H new ATOM 0 HG3 PRO A 30 41.122 31.358 20.681 1.00 0.00 H new ATOM 0 HD2 PRO A 30 39.539 29.153 19.302 1.00 0.00 H new ATOM 0 HD3 PRO A 30 39.878 29.341 21.011 1.00 0.00 H new ATOM 455 N TYR A 31 36.963 33.556 18.614 1.00 0.00 N ATOM 456 CA TYR A 31 36.056 34.054 17.566 1.00 0.00 C ATOM 457 C TYR A 31 36.757 34.107 16.192 1.00 0.00 C ATOM 458 O TYR A 31 37.969 34.350 16.122 1.00 0.00 O ATOM 459 CB TYR A 31 35.502 35.441 17.939 1.00 0.00 C ATOM 460 CG TYR A 31 34.641 35.488 19.194 1.00 0.00 C ATOM 461 CD1 TYR A 31 33.242 35.356 19.118 1.00 0.00 C ATOM 462 CD2 TYR A 31 35.242 35.742 20.441 1.00 0.00 C ATOM 463 CE1 TYR A 31 32.452 35.480 20.282 1.00 0.00 C ATOM 464 CE2 TYR A 31 34.464 35.874 21.601 1.00 0.00 C ATOM 465 CZ TYR A 31 33.062 35.746 21.526 1.00 0.00 C ATOM 466 OH TYR A 31 32.310 35.963 22.636 1.00 0.00 O ATOM 0 H TYR A 31 37.247 34.272 19.283 1.00 0.00 H new ATOM 0 HA TYR A 31 35.224 33.354 17.491 1.00 0.00 H new ATOM 0 HB2 TYR A 31 36.341 36.125 18.069 1.00 0.00 H new ATOM 0 HB3 TYR A 31 34.913 35.815 17.101 1.00 0.00 H new ATOM 0 HD1 TYR A 31 32.771 35.159 18.166 1.00 0.00 H new ATOM 0 HD2 TYR A 31 36.316 35.837 20.506 1.00 0.00 H new ATOM 0 HE1 TYR A 31 31.379 35.371 20.220 1.00 0.00 H new ATOM 0 HE2 TYR A 31 34.939 36.073 22.550 1.00 0.00 H new ATOM 0 HH TYR A 31 32.371 35.186 23.230 1.00 0.00 H new ATOM 476 N ASN A 32 35.997 33.882 15.111 1.00 0.00 N ATOM 477 CA ASN A 32 36.457 33.805 13.709 1.00 0.00 C ATOM 478 C ASN A 32 36.399 35.144 12.965 1.00 0.00 C ATOM 479 O ASN A 32 37.423 35.529 12.356 1.00 0.00 O ATOM 480 CB ASN A 32 35.640 32.726 12.956 1.00 0.00 C ATOM 481 CG ASN A 32 35.870 31.285 13.387 1.00 0.00 C ATOM 482 OD1 ASN A 32 36.669 30.960 14.256 1.00 0.00 O ATOM 483 ND2 ASN A 32 35.195 30.361 12.753 1.00 0.00 N ATOM 484 OXT ASN A 32 35.315 35.769 12.902 1.00 0.00 O1- ATOM 0 H ASN A 32 34.990 33.741 15.191 1.00 0.00 H new ATOM 0 HA ASN A 32 37.511 33.530 13.736 1.00 0.00 H new ATOM 0 HB2 ASN A 32 34.581 32.954 13.075 1.00 0.00 H new ATOM 0 HB3 ASN A 32 35.866 32.806 11.893 1.00 0.00 H new ATOM 0 HD21 ASN A 32 35.336 29.378 12.984 1.00 0.00 H new ATOM 0 HD22 ASN A 32 34.528 30.624 12.028 1.00 0.00 H new TER 491 ASN A 32