USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=5 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+ -157:sc= 1.19 (180deg=0.79) USER MOD Single : A 4 ASN : amide:sc= -0.551 K(o=-0.55,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+ 176:sc= 0 (180deg=-0.0107) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 17.442 30.779 16.280 1.00 0.00 N ATOM 2 CA ALA A 1 17.225 29.996 17.510 1.00 0.00 C ATOM 3 C ALA A 1 18.467 30.017 18.409 1.00 0.00 C ATOM 4 O ALA A 1 19.575 30.268 17.927 1.00 0.00 O ATOM 5 CB ALA A 1 16.799 28.564 17.164 1.00 0.00 C ATOM 0 H1 ALA A 1 16.524 31.077 15.892 1.00 0.00 H new ATOM 0 H2 ALA A 1 18.014 31.619 16.500 1.00 0.00 H new ATOM 0 H3 ALA A 1 17.941 30.194 15.580 1.00 0.00 H new ATOM 0 HA ALA A 1 16.416 30.459 18.074 1.00 0.00 H new ATOM 0 HB1 ALA A 1 16.643 27.999 18.083 1.00 0.00 H new ATOM 0 HB2 ALA A 1 15.872 28.589 16.591 1.00 0.00 H new ATOM 0 HB3 ALA A 1 17.579 28.085 16.572 1.00 0.00 H new ATOM 13 N PHE A 2 18.297 29.763 19.710 1.00 0.00 N ATOM 14 CA PHE A 2 19.369 29.766 20.723 1.00 0.00 C ATOM 15 C PHE A 2 19.673 28.364 21.285 1.00 0.00 C ATOM 16 O PHE A 2 18.774 27.526 21.398 1.00 0.00 O ATOM 17 CB PHE A 2 19.015 30.750 21.852 1.00 0.00 C ATOM 18 CG PHE A 2 18.780 32.185 21.404 1.00 0.00 C ATOM 19 CD1 PHE A 2 17.646 32.892 21.846 1.00 0.00 C ATOM 20 CD2 PHE A 2 19.705 32.816 20.548 1.00 0.00 C ATOM 21 CE1 PHE A 2 17.435 34.218 21.429 1.00 0.00 C ATOM 22 CE2 PHE A 2 19.486 34.131 20.109 1.00 0.00 C ATOM 23 CZ PHE A 2 18.354 34.834 20.559 1.00 0.00 C ATOM 0 H PHE A 2 17.383 29.542 20.105 1.00 0.00 H new ATOM 0 HA PHE A 2 20.283 30.094 20.228 1.00 0.00 H new ATOM 0 HB2 PHE A 2 18.118 30.392 22.358 1.00 0.00 H new ATOM 0 HB3 PHE A 2 19.820 30.742 22.587 1.00 0.00 H new ATOM 0 HD1 PHE A 2 16.937 32.415 22.506 1.00 0.00 H new ATOM 0 HD2 PHE A 2 20.589 32.284 20.228 1.00 0.00 H new ATOM 0 HE1 PHE A 2 16.569 34.763 21.776 1.00 0.00 H new ATOM 0 HE2 PHE A 2 20.182 34.600 19.430 1.00 0.00 H new ATOM 0 HZ PHE A 2 18.189 35.851 20.235 1.00 0.00 H new ATOM 33 N CYS A 3 20.933 28.091 21.627 1.00 0.00 N ATOM 34 CA CYS A 3 21.396 26.789 22.123 1.00 0.00 C ATOM 35 C CYS A 3 20.908 26.463 23.552 1.00 0.00 C ATOM 36 O CYS A 3 20.781 27.345 24.403 1.00 0.00 O ATOM 37 CB CYS A 3 22.926 26.737 22.028 1.00 0.00 C ATOM 38 SG CYS A 3 23.812 27.976 23.016 1.00 0.00 S ATOM 0 H CYS A 3 21.679 28.784 21.566 1.00 0.00 H new ATOM 0 HA CYS A 3 20.956 26.017 21.492 1.00 0.00 H new ATOM 0 HB2 CYS A 3 23.258 25.746 22.337 1.00 0.00 H new ATOM 0 HB3 CYS A 3 23.212 26.858 20.983 1.00 0.00 H new ATOM 43 N ASN A 4 20.667 25.177 23.839 1.00 0.00 N ATOM 44 CA ASN A 4 20.273 24.662 25.162 1.00 0.00 C ATOM 45 C ASN A 4 21.513 24.421 26.053 1.00 0.00 C ATOM 46 O ASN A 4 21.770 23.297 26.492 1.00 0.00 O ATOM 47 CB ASN A 4 19.435 23.372 25.000 1.00 0.00 C ATOM 48 CG ASN A 4 18.094 23.477 24.290 1.00 0.00 C ATOM 49 OD1 ASN A 4 17.346 22.509 24.242 1.00 0.00 O ATOM 50 ND2 ASN A 4 17.721 24.602 23.729 1.00 0.00 N ATOM 0 H ASN A 4 20.743 24.441 23.137 1.00 0.00 H new ATOM 0 HA ASN A 4 19.656 25.410 25.660 1.00 0.00 H new ATOM 0 HB2 ASN A 4 20.042 22.645 24.461 1.00 0.00 H new ATOM 0 HB3 ASN A 4 19.255 22.963 25.994 1.00 0.00 H new ATOM 0 HD21 ASN A 4 16.817 24.663 23.260 1.00 0.00 H new ATOM 0 HD22 ASN A 4 18.335 25.416 23.762 1.00 0.00 H new ATOM 57 N LEU A 5 22.334 25.452 26.281 1.00 0.00 N ATOM 58 CA LEU A 5 23.654 25.304 26.900 1.00 0.00 C ATOM 59 C LEU A 5 23.597 24.680 28.307 1.00 0.00 C ATOM 60 O LEU A 5 24.379 23.769 28.588 1.00 0.00 O ATOM 61 CB LEU A 5 24.381 26.660 26.874 1.00 0.00 C ATOM 62 CG LEU A 5 25.825 26.613 27.409 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.733 25.630 26.659 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.460 27.997 27.286 1.00 0.00 C ATOM 0 H LEU A 5 22.100 26.415 26.040 1.00 0.00 H new ATOM 0 HA LEU A 5 24.230 24.589 26.313 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.397 27.031 25.849 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.810 27.377 27.464 1.00 0.00 H new ATOM 0 HG LEU A 5 25.746 26.279 28.444 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.732 25.654 27.093 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.325 24.623 26.742 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.787 25.914 25.608 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.482 27.964 27.665 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.471 28.301 26.239 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.881 28.716 27.866 1.00 0.00 H new ATOM 76 N ARG A 6 22.616 25.059 29.140 1.00 0.00 N ATOM 77 CA ARG A 6 22.444 24.493 30.494 1.00 0.00 C ATOM 78 C ARG A 6 22.266 22.975 30.475 1.00 0.00 C ATOM 79 O ARG A 6 22.829 22.299 31.334 1.00 0.00 O ATOM 80 CB ARG A 6 21.244 25.130 31.225 1.00 0.00 C ATOM 81 CG ARG A 6 21.482 26.557 31.757 1.00 0.00 C ATOM 82 CD ARG A 6 20.380 27.022 32.731 1.00 0.00 C ATOM 83 NE ARG A 6 19.017 26.870 32.181 1.00 0.00 N ATOM 84 CZ ARG A 6 17.893 27.399 32.629 1.00 0.00 C ATOM 85 NH1 ARG A 6 17.827 28.158 33.681 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 16.785 27.143 32.005 1.00 0.00 N ATOM 0 H ARG A 6 21.920 25.764 28.899 1.00 0.00 H new ATOM 0 HA ARG A 6 23.363 24.726 31.032 1.00 0.00 H new ATOM 0 HB2 ARG A 6 20.393 25.151 30.544 1.00 0.00 H new ATOM 0 HB3 ARG A 6 20.967 24.489 32.062 1.00 0.00 H new ATOM 0 HG2 ARG A 6 22.447 26.596 32.262 1.00 0.00 H new ATOM 0 HG3 ARG A 6 21.534 27.249 30.917 1.00 0.00 H new ATOM 0 HD2 ARG A 6 20.457 26.451 33.657 1.00 0.00 H new ATOM 0 HD3 ARG A 6 20.547 28.068 32.987 1.00 0.00 H new ATOM 0 HE ARG A 6 18.934 26.283 31.351 1.00 0.00 H new ATOM 0 HH11 ARG A 6 18.673 28.373 34.208 1.00 0.00 H new ATOM 0 HH12 ARG A 6 16.929 28.539 33.980 1.00 0.00 H new ATOM 0 HH21 ARG A 6 16.791 26.541 31.182 1.00 0.00 H new ATOM 0 HH22 ARG A 6 15.908 27.544 32.338 1.00 0.00 H new ATOM 100 N ARG A 7 21.521 22.437 29.498 1.00 0.00 N ATOM 101 CA ARG A 7 21.324 20.990 29.290 1.00 0.00 C ATOM 102 C ARG A 7 22.528 20.326 28.615 1.00 0.00 C ATOM 103 O ARG A 7 22.898 19.211 28.988 1.00 0.00 O ATOM 104 CB ARG A 7 20.053 20.747 28.452 1.00 0.00 C ATOM 105 CG ARG A 7 18.746 21.265 29.082 1.00 0.00 C ATOM 106 CD ARG A 7 18.455 20.726 30.491 1.00 0.00 C ATOM 107 NE ARG A 7 18.423 19.255 30.525 1.00 0.00 N ATOM 108 CZ ARG A 7 18.380 18.476 31.588 1.00 0.00 C ATOM 109 NH1 ARG A 7 18.319 18.934 32.807 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 18.422 17.193 31.385 1.00 0.00 N ATOM 0 H ARG A 7 21.026 23.008 28.813 1.00 0.00 H new ATOM 0 HA ARG A 7 21.213 20.535 30.274 1.00 0.00 H new ATOM 0 HB2 ARG A 7 20.182 21.221 27.479 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.953 19.676 28.274 1.00 0.00 H new ATOM 0 HG2 ARG A 7 18.786 22.353 29.125 1.00 0.00 H new ATOM 0 HG3 ARG A 7 17.914 21.002 28.428 1.00 0.00 H new ATOM 0 HD2 ARG A 7 19.217 21.088 31.182 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.499 21.117 30.838 1.00 0.00 H new ATOM 0 HE ARG A 7 18.436 18.783 29.621 1.00 0.00 H new ATOM 0 HH11 ARG A 7 18.302 19.940 32.974 1.00 0.00 H new ATOM 0 HH12 ARG A 7 18.288 18.286 33.594 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.486 16.829 30.434 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.391 16.550 32.176 1.00 0.00 H new ATOM 124 N CYS A 8 23.148 21.018 27.658 1.00 0.00 N ATOM 125 CA CYS A 8 24.307 20.530 26.900 1.00 0.00 C ATOM 126 C CYS A 8 25.516 20.256 27.810 1.00 0.00 C ATOM 127 O CYS A 8 26.140 19.197 27.725 1.00 0.00 O ATOM 128 CB CYS A 8 24.647 21.588 25.840 1.00 0.00 C ATOM 129 SG CYS A 8 26.065 21.231 24.769 1.00 0.00 S ATOM 0 H CYS A 8 22.854 21.954 27.380 1.00 0.00 H new ATOM 0 HA CYS A 8 24.061 19.579 26.429 1.00 0.00 H new ATOM 0 HB2 CYS A 8 23.770 21.733 25.209 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.833 22.534 26.349 1.00 0.00 H new ATOM 134 N GLU A 9 25.790 21.169 28.748 1.00 0.00 N ATOM 135 CA GLU A 9 26.912 21.078 29.692 1.00 0.00 C ATOM 136 C GLU A 9 26.903 19.789 30.530 1.00 0.00 C ATOM 137 O GLU A 9 27.971 19.256 30.832 1.00 0.00 O ATOM 138 CB GLU A 9 26.864 22.303 30.616 1.00 0.00 C ATOM 139 CG GLU A 9 27.318 23.591 29.914 1.00 0.00 C ATOM 140 CD GLU A 9 28.833 23.809 29.998 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.259 24.970 30.236 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.588 22.829 29.817 1.00 0.00 O1- ATOM 0 H GLU A 9 25.227 22.010 28.876 1.00 0.00 H new ATOM 0 HA GLU A 9 27.834 21.053 29.111 1.00 0.00 H new ATOM 0 HB2 GLU A 9 25.847 22.435 30.986 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.499 22.124 31.484 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.018 23.554 28.867 1.00 0.00 H new ATOM 0 HG3 GLU A 9 26.807 24.443 30.362 1.00 0.00 H new ATOM 149 N LEU A 10 25.716 19.271 30.867 1.00 0.00 N ATOM 150 CA LEU A 10 25.524 18.033 31.639 1.00 0.00 C ATOM 151 C LEU A 10 25.863 16.779 30.821 1.00 0.00 C ATOM 152 O LEU A 10 26.325 15.782 31.377 1.00 0.00 O ATOM 153 CB LEU A 10 24.065 17.942 32.131 1.00 0.00 C ATOM 154 CG LEU A 10 23.518 19.206 32.816 1.00 0.00 C ATOM 155 CD1 LEU A 10 22.039 19.024 33.162 1.00 0.00 C ATOM 156 CD2 LEU A 10 24.282 19.557 34.094 1.00 0.00 C ATOM 0 H LEU A 10 24.835 19.713 30.603 1.00 0.00 H new ATOM 0 HA LEU A 10 26.207 18.073 32.487 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.427 17.706 31.280 1.00 0.00 H new ATOM 0 HB3 LEU A 10 23.986 17.108 32.829 1.00 0.00 H new ATOM 0 HG LEU A 10 23.647 20.024 32.107 1.00 0.00 H new ATOM 0 HD11 LEU A 10 21.665 19.926 33.646 1.00 0.00 H new ATOM 0 HD12 LEU A 10 21.472 18.840 32.250 1.00 0.00 H new ATOM 0 HD13 LEU A 10 21.925 18.176 33.837 1.00 0.00 H new ATOM 0 HD21 LEU A 10 23.855 20.457 34.537 1.00 0.00 H new ATOM 0 HD22 LEU A 10 24.205 18.732 34.802 1.00 0.00 H new ATOM 0 HD23 LEU A 10 25.331 19.733 33.854 1.00 0.00 H new ATOM 168 N SER A 11 25.643 16.814 29.503 1.00 0.00 N ATOM 169 CA SER A 11 26.018 15.711 28.601 1.00 0.00 C ATOM 170 C SER A 11 27.542 15.587 28.530 1.00 0.00 C ATOM 171 O SER A 11 28.118 14.539 28.829 1.00 0.00 O ATOM 172 CB SER A 11 25.432 15.920 27.199 1.00 0.00 C ATOM 173 OG SER A 11 25.300 14.673 26.544 1.00 0.00 O ATOM 0 H SER A 11 25.202 17.602 29.029 1.00 0.00 H new ATOM 0 HA SER A 11 25.605 14.786 29.002 1.00 0.00 H new ATOM 0 HB2 SER A 11 24.460 16.408 27.270 1.00 0.00 H new ATOM 0 HB3 SER A 11 26.078 16.579 26.619 1.00 0.00 H new ATOM 0 HG SER A 11 24.924 14.811 25.650 1.00 0.00 H new ATOM 179 N CYS A 12 28.211 16.711 28.258 1.00 0.00 N ATOM 180 CA CYS A 12 29.667 16.792 28.166 1.00 0.00 C ATOM 181 C CYS A 12 30.366 16.454 29.491 1.00 0.00 C ATOM 182 O CYS A 12 31.429 15.824 29.485 1.00 0.00 O ATOM 183 CB CYS A 12 30.034 18.194 27.667 1.00 0.00 C ATOM 184 SG CYS A 12 29.163 18.677 26.156 1.00 0.00 S ATOM 0 H CYS A 12 27.746 17.604 28.093 1.00 0.00 H new ATOM 0 HA CYS A 12 30.022 16.041 27.461 1.00 0.00 H new ATOM 0 HB2 CYS A 12 29.813 18.919 28.451 1.00 0.00 H new ATOM 0 HB3 CYS A 12 31.108 18.237 27.487 1.00 0.00 H new ATOM 189 N ARG A 13 29.743 16.786 30.633 1.00 0.00 N ATOM 190 CA ARG A 13 30.238 16.435 31.971 1.00 0.00 C ATOM 191 C ARG A 13 30.332 14.922 32.202 1.00 0.00 C ATOM 192 O ARG A 13 31.279 14.494 32.859 1.00 0.00 O ATOM 193 CB ARG A 13 29.368 17.135 33.028 1.00 0.00 C ATOM 194 CG ARG A 13 30.007 17.062 34.422 1.00 0.00 C ATOM 195 CD ARG A 13 29.185 17.808 35.479 1.00 0.00 C ATOM 196 NE ARG A 13 29.164 19.268 35.251 1.00 0.00 N ATOM 197 CZ ARG A 13 28.179 20.090 35.563 1.00 0.00 C ATOM 198 NH1 ARG A 13 27.134 19.696 36.227 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 28.213 21.341 35.215 1.00 0.00 N ATOM 0 H ARG A 13 28.870 17.313 30.652 1.00 0.00 H new ATOM 0 HA ARG A 13 31.264 16.792 32.060 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.222 18.178 32.748 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.382 16.671 33.054 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.112 16.018 34.717 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.011 17.484 34.381 1.00 0.00 H new ATOM 0 HD2 ARG A 13 28.163 17.428 35.475 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.598 17.603 36.467 1.00 0.00 H new ATOM 0 HE ARG A 13 29.988 19.679 34.811 1.00 0.00 H new ATOM 0 HH11 ARG A 13 27.056 18.724 36.525 1.00 0.00 H new ATOM 0 HH12 ARG A 13 26.392 20.359 36.451 1.00 0.00 H new ATOM 0 HH21 ARG A 13 29.010 21.703 34.692 1.00 0.00 H new ATOM 0 HH22 ARG A 13 27.443 21.961 35.465 1.00 0.00 H new ATOM 213 N SER A 14 29.455 14.102 31.608 1.00 0.00 N ATOM 214 CA SER A 14 29.616 12.634 31.642 1.00 0.00 C ATOM 215 C SER A 14 30.899 12.192 30.926 1.00 0.00 C ATOM 216 O SER A 14 31.659 11.380 31.456 1.00 0.00 O ATOM 217 CB SER A 14 28.411 11.910 31.025 1.00 0.00 C ATOM 218 OG SER A 14 28.580 10.509 31.189 1.00 0.00 O ATOM 0 H SER A 14 28.631 14.423 31.100 1.00 0.00 H new ATOM 0 HA SER A 14 29.684 12.358 32.694 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.489 12.237 31.506 1.00 0.00 H new ATOM 0 HB3 SER A 14 28.324 12.158 29.967 1.00 0.00 H new ATOM 0 HG SER A 14 27.814 10.039 30.799 1.00 0.00 H new ATOM 224 N LEU A 15 31.191 12.786 29.762 1.00 0.00 N ATOM 225 CA LEU A 15 32.409 12.515 28.985 1.00 0.00 C ATOM 226 C LEU A 15 33.680 13.024 29.688 1.00 0.00 C ATOM 227 O LEU A 15 34.762 12.470 29.478 1.00 0.00 O ATOM 228 CB LEU A 15 32.318 13.163 27.587 1.00 0.00 C ATOM 229 CG LEU A 15 30.978 13.054 26.845 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.107 13.704 25.467 1.00 0.00 C ATOM 231 CD2 LEU A 15 30.520 11.606 26.658 1.00 0.00 C ATOM 0 H LEU A 15 30.580 13.478 29.327 1.00 0.00 H new ATOM 0 HA LEU A 15 32.481 11.431 28.893 1.00 0.00 H new ATOM 0 HB2 LEU A 15 32.562 14.220 27.689 1.00 0.00 H new ATOM 0 HB3 LEU A 15 33.089 12.717 26.958 1.00 0.00 H new ATOM 0 HG LEU A 15 30.233 13.564 27.457 1.00 0.00 H new ATOM 0 HD11 LEU A 15 30.157 13.628 24.938 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.374 14.754 25.584 1.00 0.00 H new ATOM 0 HD13 LEU A 15 31.882 13.194 24.895 1.00 0.00 H new ATOM 0 HD21 LEU A 15 29.568 11.591 26.128 1.00 0.00 H new ATOM 0 HD22 LEU A 15 31.266 11.060 26.080 1.00 0.00 H new ATOM 0 HD23 LEU A 15 30.400 11.134 27.633 1.00 0.00 H new ATOM 243 N GLY A 16 33.552 14.087 30.491 1.00 0.00 N ATOM 244 CA GLY A 16 34.633 14.746 31.231 1.00 0.00 C ATOM 245 C GLY A 16 35.094 16.083 30.634 1.00 0.00 C ATOM 246 O GLY A 16 36.196 16.537 30.963 1.00 0.00 O ATOM 0 H GLY A 16 32.648 14.532 30.650 1.00 0.00 H new ATOM 0 HA2 GLY A 16 34.303 14.915 32.256 1.00 0.00 H new ATOM 0 HA3 GLY A 16 35.487 14.071 31.279 1.00 0.00 H new ATOM 250 N LEU A 17 34.302 16.704 29.749 1.00 0.00 N ATOM 251 CA LEU A 17 34.617 17.971 29.067 1.00 0.00 C ATOM 252 C LEU A 17 33.466 18.997 29.149 1.00 0.00 C ATOM 253 O LEU A 17 32.396 18.706 29.687 1.00 0.00 O ATOM 254 CB LEU A 17 35.128 17.719 27.626 1.00 0.00 C ATOM 255 CG LEU A 17 34.459 16.612 26.789 1.00 0.00 C ATOM 256 CD1 LEU A 17 34.615 16.943 25.306 1.00 0.00 C ATOM 257 CD2 LEU A 17 35.120 15.243 26.980 1.00 0.00 C ATOM 0 H LEU A 17 33.394 16.327 29.478 1.00 0.00 H new ATOM 0 HA LEU A 17 35.440 18.439 29.608 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.034 18.654 27.073 1.00 0.00 H new ATOM 0 HB3 LEU A 17 36.192 17.490 27.687 1.00 0.00 H new ATOM 0 HG LEU A 17 33.420 16.567 27.114 1.00 0.00 H new ATOM 0 HD11 LEU A 17 34.144 16.163 24.708 1.00 0.00 H new ATOM 0 HD12 LEU A 17 34.139 17.900 25.095 1.00 0.00 H new ATOM 0 HD13 LEU A 17 35.674 17.002 25.056 1.00 0.00 H new ATOM 0 HD21 LEU A 17 34.607 14.503 26.366 1.00 0.00 H new ATOM 0 HD22 LEU A 17 36.167 15.300 26.681 1.00 0.00 H new ATOM 0 HD23 LEU A 17 35.057 14.952 28.028 1.00 0.00 H new ATOM 269 N LEU A 18 33.701 20.221 28.675 1.00 0.00 N ATOM 270 CA LEU A 18 32.708 21.304 28.623 1.00 0.00 C ATOM 271 C LEU A 18 31.897 21.277 27.317 1.00 0.00 C ATOM 272 O LEU A 18 32.370 20.798 26.283 1.00 0.00 O ATOM 273 CB LEU A 18 33.411 22.670 28.757 1.00 0.00 C ATOM 274 CG LEU A 18 33.888 23.108 30.153 1.00 0.00 C ATOM 275 CD1 LEU A 18 32.753 23.180 31.170 1.00 0.00 C ATOM 276 CD2 LEU A 18 35.011 22.261 30.750 1.00 0.00 C ATOM 0 H LEU A 18 34.611 20.498 28.306 1.00 0.00 H new ATOM 0 HA LEU A 18 32.018 21.154 29.454 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.277 22.665 28.095 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.729 23.434 28.383 1.00 0.00 H new ATOM 0 HG LEU A 18 34.289 24.104 29.964 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.149 23.494 32.136 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.007 23.900 30.832 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.291 22.198 31.269 1.00 0.00 H new ATOM 0 HD21 LEU A 18 35.276 22.649 31.733 1.00 0.00 H new ATOM 0 HD22 LEU A 18 34.676 21.228 30.846 1.00 0.00 H new ATOM 0 HD23 LEU A 18 35.883 22.301 30.097 1.00 0.00 H new ATOM 288 N GLY A 19 30.692 21.849 27.360 1.00 0.00 N ATOM 289 CA GLY A 19 29.864 22.144 26.181 1.00 0.00 C ATOM 290 C GLY A 19 30.147 23.544 25.623 1.00 0.00 C ATOM 291 O GLY A 19 30.574 24.429 26.371 1.00 0.00 O ATOM 0 H GLY A 19 30.251 22.128 28.236 1.00 0.00 H new ATOM 0 HA2 GLY A 19 30.054 21.399 25.408 1.00 0.00 H new ATOM 0 HA3 GLY A 19 28.810 22.065 26.448 1.00 0.00 H new ATOM 295 N LYS A 20 29.922 23.768 24.322 1.00 0.00 N ATOM 296 CA LYS A 20 30.109 25.045 23.631 1.00 0.00 C ATOM 297 C LYS A 20 29.133 25.145 22.449 1.00 0.00 C ATOM 298 O LYS A 20 28.897 24.160 21.747 1.00 0.00 O ATOM 299 CB LYS A 20 31.588 25.111 23.221 1.00 0.00 C ATOM 300 CG LYS A 20 31.956 26.361 22.425 1.00 0.00 C ATOM 301 CD LYS A 20 32.072 26.048 20.931 1.00 0.00 C ATOM 302 CE LYS A 20 32.041 27.321 20.085 1.00 0.00 C ATOM 303 NZ LYS A 20 33.131 28.270 20.410 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.591 23.032 23.698 1.00 0.00 H new ATOM 0 HA LYS A 20 29.885 25.903 24.265 1.00 0.00 H new ATOM 0 HB2 LYS A 20 32.205 25.069 24.118 1.00 0.00 H new ATOM 0 HB3 LYS A 20 31.829 24.230 22.627 1.00 0.00 H new ATOM 0 HG2 LYS A 20 31.200 27.131 22.581 1.00 0.00 H new ATOM 0 HG3 LYS A 20 32.901 26.763 22.790 1.00 0.00 H new ATOM 0 HD2 LYS A 20 33.000 25.508 20.743 1.00 0.00 H new ATOM 0 HD3 LYS A 20 31.255 25.392 20.632 1.00 0.00 H new ATOM 0 HE2 LYS A 20 32.107 27.050 19.031 1.00 0.00 H new ATOM 0 HE3 LYS A 20 31.082 27.819 20.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 33.093 29.079 19.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 33.017 28.608 21.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 34.049 27.790 20.315 1.00 0.00 H new ATOM 317 N CYS A 21 28.537 26.318 22.231 1.00 0.00 N ATOM 318 CA CYS A 21 27.483 26.485 21.229 1.00 0.00 C ATOM 319 C CYS A 21 28.017 26.627 19.789 1.00 0.00 C ATOM 320 O CYS A 21 29.075 27.209 19.553 1.00 0.00 O ATOM 321 CB CYS A 21 26.540 27.611 21.652 1.00 0.00 C ATOM 322 SG CYS A 21 25.691 27.222 23.207 1.00 0.00 S ATOM 0 H CYS A 21 28.768 27.172 22.739 1.00 0.00 H new ATOM 0 HA CYS A 21 26.903 25.563 21.193 1.00 0.00 H new ATOM 0 HB2 CYS A 21 27.105 28.536 21.767 1.00 0.00 H new ATOM 0 HB3 CYS A 21 25.803 27.783 20.868 1.00 0.00 H new ATOM 327 N ILE A 22 27.268 26.092 18.822 1.00 0.00 N ATOM 328 CA ILE A 22 27.618 25.964 17.398 1.00 0.00 C ATOM 329 C ILE A 22 26.514 26.629 16.556 1.00 0.00 C ATOM 330 O ILE A 22 25.637 25.963 15.997 1.00 0.00 O ATOM 331 CB ILE A 22 27.871 24.478 17.021 1.00 0.00 C ATOM 332 CG1 ILE A 22 28.820 23.714 17.978 1.00 0.00 C ATOM 333 CG2 ILE A 22 28.395 24.364 15.577 1.00 0.00 C ATOM 334 CD1 ILE A 22 30.271 24.211 18.027 1.00 0.00 C ATOM 0 H ILE A 22 26.343 25.712 19.021 1.00 0.00 H new ATOM 0 HA ILE A 22 28.554 26.481 17.188 1.00 0.00 H new ATOM 0 HB ILE A 22 26.897 23.998 17.116 1.00 0.00 H new ATOM 0 HG12 ILE A 22 28.406 23.764 18.985 1.00 0.00 H new ATOM 0 HG13 ILE A 22 28.827 22.663 17.688 1.00 0.00 H new ATOM 0 HG21 ILE A 22 28.566 23.315 15.334 1.00 0.00 H new ATOM 0 HG22 ILE A 22 27.660 24.781 14.889 1.00 0.00 H new ATOM 0 HG23 ILE A 22 29.331 24.915 15.485 1.00 0.00 H new ATOM 0 HD11 ILE A 22 30.841 23.602 18.729 1.00 0.00 H new ATOM 0 HD12 ILE A 22 30.716 24.133 17.035 1.00 0.00 H new ATOM 0 HD13 ILE A 22 30.288 25.251 18.352 1.00 0.00 H new ATOM 346 N GLY A 23 26.504 27.966 16.534 1.00 0.00 N ATOM 347 CA GLY A 23 25.508 28.785 15.832 1.00 0.00 C ATOM 348 C GLY A 23 24.141 28.784 16.523 1.00 0.00 C ATOM 349 O GLY A 23 23.771 29.754 17.177 1.00 0.00 O ATOM 0 H GLY A 23 27.208 28.524 17.017 1.00 0.00 H new ATOM 0 HA2 GLY A 23 25.873 29.810 15.761 1.00 0.00 H new ATOM 0 HA3 GLY A 23 25.394 28.416 14.813 1.00 0.00 H new ATOM 353 N GLU A 24 23.397 27.684 16.400 1.00 0.00 N ATOM 354 CA GLU A 24 22.042 27.492 16.960 1.00 0.00 C ATOM 355 C GLU A 24 21.904 26.158 17.739 1.00 0.00 C ATOM 356 O GLU A 24 20.834 25.839 18.267 1.00 0.00 O ATOM 357 CB GLU A 24 20.987 27.643 15.841 1.00 0.00 C ATOM 358 CG GLU A 24 21.131 28.960 15.048 1.00 0.00 C ATOM 359 CD GLU A 24 19.996 29.225 14.051 1.00 0.00 C ATOM 360 OE1 GLU A 24 18.798 29.126 14.424 1.00 0.00 O ATOM 361 OE2 GLU A 24 20.283 29.615 12.893 1.00 0.00 O1- ATOM 0 H GLU A 24 23.727 26.865 15.889 1.00 0.00 H new ATOM 0 HA GLU A 24 21.864 28.272 17.700 1.00 0.00 H new ATOM 0 HB2 GLU A 24 21.071 26.801 15.154 1.00 0.00 H new ATOM 0 HB3 GLU A 24 19.991 27.597 16.280 1.00 0.00 H new ATOM 0 HG2 GLU A 24 21.181 29.791 15.752 1.00 0.00 H new ATOM 0 HG3 GLU A 24 22.077 28.943 14.507 1.00 0.00 H new ATOM 368 N GLU A 25 23.002 25.400 17.838 1.00 0.00 N ATOM 369 CA GLU A 25 23.155 24.091 18.498 1.00 0.00 C ATOM 370 C GLU A 25 24.246 24.130 19.590 1.00 0.00 C ATOM 371 O GLU A 25 24.844 25.178 19.833 1.00 0.00 O ATOM 372 CB GLU A 25 23.521 23.038 17.430 1.00 0.00 C ATOM 373 CG GLU A 25 22.496 22.835 16.305 1.00 0.00 C ATOM 374 CD GLU A 25 21.153 22.233 16.745 1.00 0.00 C ATOM 375 OE1 GLU A 25 20.283 22.057 15.862 1.00 0.00 O ATOM 376 OE2 GLU A 25 20.920 21.951 17.946 1.00 0.00 O1- ATOM 0 H GLU A 25 23.882 25.709 17.425 1.00 0.00 H new ATOM 0 HA GLU A 25 22.214 23.832 18.983 1.00 0.00 H new ATOM 0 HB2 GLU A 25 24.473 23.321 16.980 1.00 0.00 H new ATOM 0 HB3 GLU A 25 23.676 22.082 17.930 1.00 0.00 H new ATOM 0 HG2 GLU A 25 22.306 23.798 15.830 1.00 0.00 H new ATOM 0 HG3 GLU A 25 22.936 22.187 15.547 1.00 0.00 H new ATOM 383 N CYS A 26 24.557 22.995 20.224 1.00 0.00 N ATOM 384 CA CYS A 26 25.682 22.841 21.153 1.00 0.00 C ATOM 385 C CYS A 26 26.386 21.476 21.015 1.00 0.00 C ATOM 386 O CYS A 26 25.754 20.461 20.705 1.00 0.00 O ATOM 387 CB CYS A 26 25.184 23.141 22.574 1.00 0.00 C ATOM 388 SG CYS A 26 26.413 23.041 23.903 1.00 0.00 S ATOM 0 H CYS A 26 24.020 22.136 20.103 1.00 0.00 H new ATOM 0 HA CYS A 26 26.462 23.560 20.904 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.756 24.143 22.580 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.375 22.448 22.805 1.00 0.00 H new ATOM 393 N GLU A 27 27.705 21.456 21.228 1.00 0.00 N ATOM 394 CA GLU A 27 28.584 20.279 21.159 1.00 0.00 C ATOM 395 C GLU A 27 29.684 20.342 22.235 1.00 0.00 C ATOM 396 O GLU A 27 30.009 21.416 22.740 1.00 0.00 O ATOM 397 CB GLU A 27 29.232 20.164 19.766 1.00 0.00 C ATOM 398 CG GLU A 27 28.234 19.864 18.634 1.00 0.00 C ATOM 399 CD GLU A 27 28.911 19.466 17.313 1.00 0.00 C ATOM 400 OE1 GLU A 27 30.151 19.262 17.268 1.00 0.00 O ATOM 401 OE2 GLU A 27 28.198 19.266 16.302 1.00 0.00 O1- ATOM 0 H GLU A 27 28.218 22.305 21.466 1.00 0.00 H new ATOM 0 HA GLU A 27 27.967 19.399 21.341 1.00 0.00 H new ATOM 0 HB2 GLU A 27 29.752 21.095 19.541 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.985 19.376 19.791 1.00 0.00 H new ATOM 0 HG2 GLU A 27 27.569 19.060 18.950 1.00 0.00 H new ATOM 0 HG3 GLU A 27 27.613 20.744 18.465 1.00 0.00 H new ATOM 408 N CYS A 28 30.278 19.199 22.586 1.00 0.00 N ATOM 409 CA CYS A 28 31.357 19.136 23.580 1.00 0.00 C ATOM 410 C CYS A 28 32.731 19.452 22.965 1.00 0.00 C ATOM 411 O CYS A 28 33.040 19.004 21.858 1.00 0.00 O ATOM 412 CB CYS A 28 31.339 17.776 24.283 1.00 0.00 C ATOM 413 SG CYS A 28 29.697 17.235 24.822 1.00 0.00 S ATOM 0 H CYS A 28 30.027 18.292 22.192 1.00 0.00 H new ATOM 0 HA CYS A 28 31.180 19.910 24.327 1.00 0.00 H new ATOM 0 HB2 CYS A 28 31.752 17.026 23.608 1.00 0.00 H new ATOM 0 HB3 CYS A 28 31.997 17.820 25.151 1.00 0.00 H new ATOM 418 N VAL A 29 33.584 20.183 23.691 1.00 0.00 N ATOM 419 CA VAL A 29 34.892 20.664 23.199 1.00 0.00 C ATOM 420 C VAL A 29 36.035 20.402 24.197 1.00 0.00 C ATOM 421 O VAL A 29 35.825 20.492 25.406 1.00 0.00 O ATOM 422 CB VAL A 29 34.846 22.152 22.802 1.00 0.00 C ATOM 423 CG1 VAL A 29 33.944 22.373 21.584 1.00 0.00 C ATOM 424 CG2 VAL A 29 34.402 23.074 23.942 1.00 0.00 C ATOM 0 H VAL A 29 33.388 20.464 24.652 1.00 0.00 H new ATOM 0 HA VAL A 29 35.106 20.082 22.303 1.00 0.00 H new ATOM 0 HB VAL A 29 35.873 22.418 22.552 1.00 0.00 H new ATOM 0 HG11 VAL A 29 33.932 23.432 21.328 1.00 0.00 H new ATOM 0 HG12 VAL A 29 34.326 21.800 20.739 1.00 0.00 H new ATOM 0 HG13 VAL A 29 32.931 22.044 21.817 1.00 0.00 H new ATOM 0 HG21 VAL A 29 34.392 24.106 23.592 1.00 0.00 H new ATOM 0 HG22 VAL A 29 33.401 22.792 24.269 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.096 22.980 24.777 1.00 0.00 H new ATOM 434 N PRO A 30 37.260 20.097 23.729 1.00 0.00 N ATOM 435 CA PRO A 30 38.385 19.658 24.573 1.00 0.00 C ATOM 436 C PRO A 30 39.162 20.785 25.298 1.00 0.00 C ATOM 437 O PRO A 30 40.170 20.509 25.962 1.00 0.00 O ATOM 438 CB PRO A 30 39.294 18.898 23.608 1.00 0.00 C ATOM 439 CG PRO A 30 39.117 19.658 22.298 1.00 0.00 C ATOM 440 CD PRO A 30 37.631 19.994 22.320 1.00 0.00 C ATOM 0 HA PRO A 30 38.009 19.062 25.404 1.00 0.00 H new ATOM 0 HB2 PRO A 30 40.332 18.905 23.941 1.00 0.00 H new ATOM 0 HB3 PRO A 30 38.997 17.854 23.512 1.00 0.00 H new ATOM 0 HG2 PRO A 30 39.737 20.554 22.260 1.00 0.00 H new ATOM 0 HG3 PRO A 30 39.384 19.049 21.434 1.00 0.00 H new ATOM 0 HD2 PRO A 30 37.435 20.930 21.796 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.049 19.220 21.819 1.00 0.00 H new ATOM 448 N TYR A 31 38.736 22.039 25.129 1.00 0.00 N ATOM 449 CA TYR A 31 39.391 23.257 25.640 1.00 0.00 C ATOM 450 C TYR A 31 39.018 23.605 27.089 1.00 0.00 C ATOM 451 O TYR A 31 39.943 23.951 27.862 1.00 0.00 O ATOM 452 CB TYR A 31 39.097 24.428 24.685 1.00 0.00 C ATOM 453 CG TYR A 31 39.157 24.096 23.202 1.00 0.00 C ATOM 454 CD1 TYR A 31 40.335 23.577 22.630 1.00 0.00 C ATOM 455 CD2 TYR A 31 38.018 24.286 22.392 1.00 0.00 C ATOM 456 CE1 TYR A 31 40.375 23.245 21.261 1.00 0.00 C ATOM 457 CE2 TYR A 31 38.056 23.962 21.022 1.00 0.00 C ATOM 458 CZ TYR A 31 39.240 23.446 20.451 1.00 0.00 C ATOM 459 OH TYR A 31 39.290 23.148 19.125 1.00 0.00 O ATOM 460 OXT TYR A 31 37.813 23.539 27.434 1.00 0.00 O1- ATOM 0 H TYR A 31 37.885 22.248 24.608 1.00 0.00 H new ATOM 0 HA TYR A 31 40.463 23.060 25.669 1.00 0.00 H new ATOM 0 HB2 TYR A 31 38.105 24.818 24.912 1.00 0.00 H new ATOM 0 HB3 TYR A 31 39.809 25.228 24.889 1.00 0.00 H new ATOM 0 HD1 TYR A 31 41.212 23.433 23.244 1.00 0.00 H new ATOM 0 HD2 TYR A 31 37.111 24.682 22.825 1.00 0.00 H new ATOM 0 HE1 TYR A 31 41.278 22.836 20.832 1.00 0.00 H new ATOM 0 HE2 TYR A 31 37.180 24.108 20.408 1.00 0.00 H new ATOM 0 HH TYR A 31 38.423 23.344 18.713 1.00 0.00 H new TER 470 TYR A 31