USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 231 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+ 141:sc= 0.00577 (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 27 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0142) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 11.842 27.784 33.672 1.00 0.00 N ATOM 2 CA ALA A 1 12.907 26.869 33.222 1.00 0.00 C ATOM 3 C ALA A 1 14.293 27.513 33.322 1.00 0.00 C ATOM 4 O ALA A 1 14.456 28.697 33.017 1.00 0.00 O ATOM 5 CB ALA A 1 12.637 26.353 31.805 1.00 0.00 C ATOM 0 H1 ALA A 1 11.011 27.679 33.056 1.00 0.00 H new ATOM 0 H2 ALA A 1 11.578 27.554 34.651 1.00 0.00 H new ATOM 0 H3 ALA A 1 12.185 28.765 33.627 1.00 0.00 H new ATOM 0 HA ALA A 1 12.899 26.013 33.896 1.00 0.00 H new ATOM 0 HB1 ALA A 1 13.440 25.681 31.503 1.00 0.00 H new ATOM 0 HB2 ALA A 1 11.689 25.816 31.788 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.589 27.195 31.114 1.00 0.00 H new ATOM 13 N PHE A 2 15.297 26.729 33.726 1.00 0.00 N ATOM 14 CA PHE A 2 16.691 27.158 33.927 1.00 0.00 C ATOM 15 C PHE A 2 17.667 26.440 32.974 1.00 0.00 C ATOM 16 O PHE A 2 17.553 25.231 32.761 1.00 0.00 O ATOM 17 CB PHE A 2 17.098 26.924 35.391 1.00 0.00 C ATOM 18 CG PHE A 2 16.211 27.602 36.421 1.00 0.00 C ATOM 19 CD1 PHE A 2 16.309 28.988 36.634 1.00 0.00 C ATOM 20 CD2 PHE A 2 15.291 26.847 37.177 1.00 0.00 C ATOM 21 CE1 PHE A 2 15.515 29.617 37.614 1.00 0.00 C ATOM 22 CE2 PHE A 2 14.491 27.474 38.145 1.00 0.00 C ATOM 23 CZ PHE A 2 14.610 28.859 38.374 1.00 0.00 C ATOM 0 H PHE A 2 15.159 25.739 33.931 1.00 0.00 H new ATOM 0 HA PHE A 2 16.748 28.222 33.696 1.00 0.00 H new ATOM 0 HB2 PHE A 2 17.099 25.851 35.585 1.00 0.00 H new ATOM 0 HB3 PHE A 2 18.121 27.274 35.528 1.00 0.00 H new ATOM 0 HD1 PHE A 2 16.997 29.574 36.043 1.00 0.00 H new ATOM 0 HD2 PHE A 2 15.202 25.784 37.011 1.00 0.00 H new ATOM 0 HE1 PHE A 2 15.603 30.681 37.780 1.00 0.00 H new ATOM 0 HE2 PHE A 2 13.782 26.893 38.716 1.00 0.00 H new ATOM 0 HZ PHE A 2 14.007 29.336 39.132 1.00 0.00 H new ATOM 33 N CYS A 3 18.645 27.174 32.432 1.00 0.00 N ATOM 34 CA CYS A 3 19.589 26.705 31.410 1.00 0.00 C ATOM 35 C CYS A 3 20.906 27.504 31.414 1.00 0.00 C ATOM 36 O CYS A 3 20.900 28.733 31.530 1.00 0.00 O ATOM 37 CB CYS A 3 18.905 26.835 30.043 1.00 0.00 C ATOM 38 SG CYS A 3 19.829 26.219 28.615 1.00 0.00 S ATOM 0 H CYS A 3 18.807 28.144 32.702 1.00 0.00 H new ATOM 0 HA CYS A 3 19.851 25.669 31.626 1.00 0.00 H new ATOM 0 HB2 CYS A 3 17.953 26.307 30.087 1.00 0.00 H new ATOM 0 HB3 CYS A 3 18.678 27.888 29.874 1.00 0.00 H new ATOM 43 N ASN A 4 22.051 26.835 31.221 1.00 0.00 N ATOM 44 CA ASN A 4 23.348 27.500 31.014 1.00 0.00 C ATOM 45 C ASN A 4 23.591 27.852 29.537 1.00 0.00 C ATOM 46 O ASN A 4 24.528 27.373 28.895 1.00 0.00 O ATOM 47 CB ASN A 4 24.504 26.719 31.638 1.00 0.00 C ATOM 48 CG ASN A 4 24.310 26.561 33.134 1.00 0.00 C ATOM 49 OD1 ASN A 4 23.890 25.516 33.619 1.00 0.00 O ATOM 50 ND2 ASN A 4 24.493 27.608 33.904 1.00 0.00 N ATOM 0 H ASN A 4 22.106 25.817 31.204 1.00 0.00 H new ATOM 0 HA ASN A 4 23.305 28.450 31.547 1.00 0.00 H new ATOM 0 HB2 ASN A 4 24.577 25.737 31.172 1.00 0.00 H new ATOM 0 HB3 ASN A 4 25.444 27.235 31.442 1.00 0.00 H new ATOM 0 HD21 ASN A 4 24.286 27.550 34.901 1.00 0.00 H new ATOM 0 HD22 ASN A 4 24.842 28.479 33.505 1.00 0.00 H new ATOM 57 N LEU A 5 22.735 28.725 29.011 1.00 0.00 N ATOM 58 CA LEU A 5 22.877 29.347 27.697 1.00 0.00 C ATOM 59 C LEU A 5 24.249 30.023 27.535 1.00 0.00 C ATOM 60 O LEU A 5 24.867 29.872 26.486 1.00 0.00 O ATOM 61 CB LEU A 5 21.715 30.341 27.504 1.00 0.00 C ATOM 62 CG LEU A 5 21.763 31.150 26.193 1.00 0.00 C ATOM 63 CD1 LEU A 5 21.673 30.251 24.958 1.00 0.00 C ATOM 64 CD2 LEU A 5 20.586 32.123 26.171 1.00 0.00 C ATOM 0 H LEU A 5 21.896 29.029 29.504 1.00 0.00 H new ATOM 0 HA LEU A 5 22.830 28.583 26.921 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.775 29.790 27.539 1.00 0.00 H new ATOM 0 HB3 LEU A 5 21.708 31.037 28.343 1.00 0.00 H new ATOM 0 HG LEU A 5 22.717 31.677 26.161 1.00 0.00 H new ATOM 0 HD11 LEU A 5 21.711 30.865 24.058 1.00 0.00 H new ATOM 0 HD12 LEU A 5 22.509 29.551 24.956 1.00 0.00 H new ATOM 0 HD13 LEU A 5 20.735 29.696 24.980 1.00 0.00 H new ATOM 0 HD21 LEU A 5 20.609 32.701 25.247 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.651 31.565 26.226 1.00 0.00 H new ATOM 0 HD23 LEU A 5 20.656 32.798 27.024 1.00 0.00 H new ATOM 76 N ARG A 6 24.777 30.673 28.585 1.00 0.00 N ATOM 77 CA ARG A 6 26.129 31.268 28.579 1.00 0.00 C ATOM 78 C ARG A 6 27.220 30.241 28.256 1.00 0.00 C ATOM 79 O ARG A 6 27.954 30.411 27.284 1.00 0.00 O ATOM 80 CB ARG A 6 26.411 31.949 29.931 1.00 0.00 C ATOM 81 CG ARG A 6 25.567 33.197 30.227 1.00 0.00 C ATOM 82 CD ARG A 6 25.645 34.285 29.152 1.00 0.00 C ATOM 83 NE ARG A 6 27.030 34.664 28.826 1.00 0.00 N ATOM 84 CZ ARG A 6 27.428 35.634 28.027 1.00 0.00 C ATOM 85 NH1 ARG A 6 26.610 36.432 27.409 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 28.696 35.825 27.839 1.00 0.00 N ATOM 0 H ARG A 6 24.279 30.802 29.466 1.00 0.00 H new ATOM 0 HA ARG A 6 26.153 32.014 27.785 1.00 0.00 H new ATOM 0 HB2 ARG A 6 26.246 31.222 30.726 1.00 0.00 H new ATOM 0 HB3 ARG A 6 27.464 32.227 29.966 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.526 32.896 30.347 1.00 0.00 H new ATOM 0 HG3 ARG A 6 25.888 33.620 31.179 1.00 0.00 H new ATOM 0 HD2 ARG A 6 25.147 33.934 28.249 1.00 0.00 H new ATOM 0 HD3 ARG A 6 25.102 35.167 29.493 1.00 0.00 H new ATOM 0 HE ARG A 6 27.765 34.113 29.269 1.00 0.00 H new ATOM 0 HH11 ARG A 6 25.603 36.324 27.531 1.00 0.00 H new ATOM 0 HH12 ARG A 6 26.975 37.166 26.802 1.00 0.00 H new ATOM 0 HH21 ARG A 6 29.377 35.227 28.308 1.00 0.00 H new ATOM 0 HH22 ARG A 6 29.013 36.573 27.222 1.00 0.00 H new ATOM 100 N ARG A 7 27.282 29.141 29.017 1.00 0.00 N ATOM 101 CA ARG A 7 28.242 28.046 28.796 1.00 0.00 C ATOM 102 C ARG A 7 28.035 27.399 27.432 1.00 0.00 C ATOM 103 O ARG A 7 29.006 27.174 26.714 1.00 0.00 O ATOM 104 CB ARG A 7 28.142 27.009 29.929 1.00 0.00 C ATOM 105 CG ARG A 7 29.140 25.851 29.734 1.00 0.00 C ATOM 106 CD ARG A 7 29.489 25.162 31.056 1.00 0.00 C ATOM 107 NE ARG A 7 30.425 25.985 31.841 1.00 0.00 N ATOM 108 CZ ARG A 7 31.046 25.631 32.946 1.00 0.00 C ATOM 109 NH1 ARG A 7 30.822 24.525 33.584 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 31.966 26.397 33.436 1.00 0.00 N ATOM 0 H ARG A 7 26.662 28.982 29.812 1.00 0.00 H new ATOM 0 HA ARG A 7 29.248 28.465 28.807 1.00 0.00 H new ATOM 0 HB2 ARG A 7 28.332 27.496 30.885 1.00 0.00 H new ATOM 0 HB3 ARG A 7 27.128 26.612 29.970 1.00 0.00 H new ATOM 0 HG2 ARG A 7 28.716 25.120 29.046 1.00 0.00 H new ATOM 0 HG3 ARG A 7 30.051 26.232 29.273 1.00 0.00 H new ATOM 0 HD2 ARG A 7 28.580 24.987 31.632 1.00 0.00 H new ATOM 0 HD3 ARG A 7 29.933 24.187 30.857 1.00 0.00 H new ATOM 0 HE ARG A 7 30.611 26.925 31.493 1.00 0.00 H new ATOM 0 HH11 ARG A 7 30.127 23.866 33.234 1.00 0.00 H new ATOM 0 HH12 ARG A 7 31.341 24.314 34.436 1.00 0.00 H new ATOM 0 HH21 ARG A 7 32.206 27.270 32.966 1.00 0.00 H new ATOM 0 HH22 ARG A 7 32.451 26.128 34.292 1.00 0.00 H new ATOM 124 N CYS A 8 26.778 27.153 27.067 1.00 0.00 N ATOM 125 CA CYS A 8 26.408 26.595 25.766 1.00 0.00 C ATOM 126 C CYS A 8 26.936 27.451 24.597 1.00 0.00 C ATOM 127 O CYS A 8 27.636 26.937 23.726 1.00 0.00 O ATOM 128 CB CYS A 8 24.884 26.449 25.722 1.00 0.00 C ATOM 129 SG CYS A 8 24.195 25.796 24.180 1.00 0.00 S ATOM 0 H CYS A 8 25.978 27.337 27.673 1.00 0.00 H new ATOM 0 HA CYS A 8 26.873 25.616 25.647 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.577 25.796 26.539 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.439 27.426 25.911 1.00 0.00 H new ATOM 134 N GLU A 9 26.682 28.764 24.589 1.00 0.00 N ATOM 135 CA GLU A 9 27.153 29.641 23.508 1.00 0.00 C ATOM 136 C GLU A 9 28.687 29.714 23.461 1.00 0.00 C ATOM 137 O GLU A 9 29.271 29.529 22.393 1.00 0.00 O ATOM 138 CB GLU A 9 26.578 31.064 23.646 1.00 0.00 C ATOM 139 CG GLU A 9 25.084 31.164 23.304 1.00 0.00 C ATOM 140 CD GLU A 9 24.645 32.607 23.005 1.00 0.00 C ATOM 141 OE1 GLU A 9 25.253 33.258 22.116 1.00 0.00 O ATOM 142 OE2 GLU A 9 23.650 33.106 23.581 1.00 0.00 O1- ATOM 0 H GLU A 9 26.153 29.244 25.318 1.00 0.00 H new ATOM 0 HA GLU A 9 26.796 29.202 22.576 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.731 31.410 24.668 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.136 31.736 22.994 1.00 0.00 H new ATOM 0 HG2 GLU A 9 24.869 30.536 22.440 1.00 0.00 H new ATOM 0 HG3 GLU A 9 24.497 30.774 24.135 1.00 0.00 H new ATOM 149 N LEU A 10 29.356 29.945 24.597 1.00 0.00 N ATOM 150 CA LEU A 10 30.820 30.106 24.645 1.00 0.00 C ATOM 151 C LEU A 10 31.551 28.805 24.266 1.00 0.00 C ATOM 152 O LEU A 10 32.579 28.858 23.581 1.00 0.00 O ATOM 153 CB LEU A 10 31.242 30.602 26.045 1.00 0.00 C ATOM 154 CG LEU A 10 31.293 32.132 26.247 1.00 0.00 C ATOM 155 CD1 LEU A 10 32.438 32.770 25.458 1.00 0.00 C ATOM 156 CD2 LEU A 10 30.002 32.860 25.875 1.00 0.00 C ATOM 0 H LEU A 10 28.903 30.026 25.507 1.00 0.00 H new ATOM 0 HA LEU A 10 31.109 30.852 23.905 1.00 0.00 H new ATOM 0 HB2 LEU A 10 30.552 30.184 26.778 1.00 0.00 H new ATOM 0 HB3 LEU A 10 32.228 30.195 26.268 1.00 0.00 H new ATOM 0 HG LEU A 10 31.449 32.249 27.319 1.00 0.00 H new ATOM 0 HD11 LEU A 10 32.440 33.847 25.626 1.00 0.00 H new ATOM 0 HD12 LEU A 10 33.387 32.349 25.790 1.00 0.00 H new ATOM 0 HD13 LEU A 10 32.304 32.569 24.395 1.00 0.00 H new ATOM 0 HD21 LEU A 10 30.125 33.929 26.047 1.00 0.00 H new ATOM 0 HD22 LEU A 10 29.776 32.685 24.823 1.00 0.00 H new ATOM 0 HD23 LEU A 10 29.183 32.485 26.489 1.00 0.00 H new ATOM 168 N SER A 11 31.005 27.649 24.658 1.00 0.00 N ATOM 169 CA SER A 11 31.513 26.320 24.292 1.00 0.00 C ATOM 170 C SER A 11 31.299 26.001 22.811 1.00 0.00 C ATOM 171 O SER A 11 32.189 25.435 22.173 1.00 0.00 O ATOM 172 CB SER A 11 30.827 25.258 25.157 1.00 0.00 C ATOM 173 OG SER A 11 31.300 23.953 24.877 1.00 0.00 O ATOM 0 H SER A 11 30.177 27.609 25.253 1.00 0.00 H new ATOM 0 HA SER A 11 32.588 26.317 24.470 1.00 0.00 H new ATOM 0 HB2 SER A 11 30.995 25.485 26.210 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.750 25.296 24.990 1.00 0.00 H new ATOM 0 HG SER A 11 30.838 23.307 25.451 1.00 0.00 H new ATOM 179 N CYS A 12 30.167 26.399 22.219 1.00 0.00 N ATOM 180 CA CYS A 12 29.895 26.145 20.803 1.00 0.00 C ATOM 181 C CYS A 12 30.681 27.102 19.899 1.00 0.00 C ATOM 182 O CYS A 12 31.161 26.694 18.840 1.00 0.00 O ATOM 183 CB CYS A 12 28.392 26.243 20.550 1.00 0.00 C ATOM 184 SG CYS A 12 27.424 24.914 21.306 1.00 0.00 S ATOM 0 H CYS A 12 29.422 26.901 22.703 1.00 0.00 H new ATOM 0 HA CYS A 12 30.229 25.137 20.555 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.033 27.200 20.929 1.00 0.00 H new ATOM 0 HB3 CYS A 12 28.215 26.240 19.474 1.00 0.00 H new ATOM 189 N ARG A 13 30.919 28.344 20.336 1.00 0.00 N ATOM 190 CA ARG A 13 31.777 29.310 19.637 1.00 0.00 C ATOM 191 C ARG A 13 33.230 28.828 19.565 1.00 0.00 C ATOM 192 O ARG A 13 33.875 28.997 18.528 1.00 0.00 O ATOM 193 CB ARG A 13 31.627 30.656 20.356 1.00 0.00 C ATOM 194 CG ARG A 13 30.318 31.364 19.956 1.00 0.00 C ATOM 195 CD ARG A 13 30.050 32.634 20.777 1.00 0.00 C ATOM 196 NE ARG A 13 31.069 33.664 20.523 1.00 0.00 N ATOM 197 CZ ARG A 13 31.048 34.933 20.878 1.00 0.00 C ATOM 198 NH1 ARG A 13 30.098 35.480 21.572 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 32.011 35.717 20.518 1.00 0.00 N ATOM 0 H ARG A 13 30.516 28.712 21.197 1.00 0.00 H new ATOM 0 HA ARG A 13 31.469 29.419 18.597 1.00 0.00 H new ATOM 0 HB2 ARG A 13 31.642 30.498 21.434 1.00 0.00 H new ATOM 0 HB3 ARG A 13 32.476 31.295 20.116 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.360 31.623 18.898 1.00 0.00 H new ATOM 0 HG3 ARG A 13 29.484 30.673 20.082 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.064 33.027 20.530 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.038 32.387 21.838 1.00 0.00 H new ATOM 0 HE ARG A 13 31.895 33.358 20.008 1.00 0.00 H new ATOM 0 HH11 ARG A 13 29.302 34.920 21.878 1.00 0.00 H new ATOM 0 HH12 ARG A 13 30.147 36.470 21.812 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.784 35.353 19.961 1.00 0.00 H new ATOM 0 HH22 ARG A 13 31.998 36.700 20.791 1.00 0.00 H new ATOM 213 N SER A 14 33.711 28.125 20.597 1.00 0.00 N ATOM 214 CA SER A 14 35.020 27.444 20.598 1.00 0.00 C ATOM 215 C SER A 14 35.149 26.370 19.497 1.00 0.00 C ATOM 216 O SER A 14 36.250 26.135 18.991 1.00 0.00 O ATOM 217 CB SER A 14 35.260 26.838 21.986 1.00 0.00 C ATOM 218 OG SER A 14 36.501 26.171 22.065 1.00 0.00 O ATOM 0 H SER A 14 33.197 28.009 21.470 1.00 0.00 H new ATOM 0 HA SER A 14 35.784 28.188 20.372 1.00 0.00 H new ATOM 0 HB2 SER A 14 35.224 27.627 22.737 1.00 0.00 H new ATOM 0 HB3 SER A 14 34.457 26.139 22.220 1.00 0.00 H new ATOM 0 HG SER A 14 36.617 25.801 22.965 1.00 0.00 H new ATOM 224 N LEU A 15 34.030 25.762 19.071 1.00 0.00 N ATOM 225 CA LEU A 15 33.953 24.812 17.944 1.00 0.00 C ATOM 226 C LEU A 15 33.653 25.488 16.592 1.00 0.00 C ATOM 227 O LEU A 15 34.091 24.995 15.554 1.00 0.00 O ATOM 228 CB LEU A 15 32.875 23.746 18.240 1.00 0.00 C ATOM 229 CG LEU A 15 32.970 23.029 19.600 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.894 21.948 19.688 1.00 0.00 C ATOM 231 CD2 LEU A 15 34.330 22.375 19.824 1.00 0.00 C ATOM 0 H LEU A 15 33.125 25.921 19.514 1.00 0.00 H new ATOM 0 HA LEU A 15 34.937 24.353 17.853 1.00 0.00 H new ATOM 0 HB2 LEU A 15 31.897 24.223 18.174 1.00 0.00 H new ATOM 0 HB3 LEU A 15 32.916 22.992 17.454 1.00 0.00 H new ATOM 0 HG LEU A 15 32.828 23.789 20.369 1.00 0.00 H new ATOM 0 HD11 LEU A 15 31.964 21.443 20.651 1.00 0.00 H new ATOM 0 HD12 LEU A 15 30.910 22.406 19.589 1.00 0.00 H new ATOM 0 HD13 LEU A 15 32.040 21.224 18.887 1.00 0.00 H new ATOM 0 HD21 LEU A 15 34.342 21.884 20.797 1.00 0.00 H new ATOM 0 HD22 LEU A 15 34.512 21.637 19.043 1.00 0.00 H new ATOM 0 HD23 LEU A 15 35.109 23.136 19.792 1.00 0.00 H new ATOM 243 N GLY A 16 32.916 26.607 16.597 1.00 0.00 N ATOM 244 CA GLY A 16 32.488 27.350 15.399 1.00 0.00 C ATOM 245 C GLY A 16 30.976 27.371 15.127 1.00 0.00 C ATOM 246 O GLY A 16 30.584 27.389 13.958 1.00 0.00 O ATOM 0 H GLY A 16 32.589 27.036 17.463 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.836 28.379 15.490 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.988 26.920 14.531 1.00 0.00 H new ATOM 250 N LEU A 17 30.122 27.319 16.160 1.00 0.00 N ATOM 251 CA LEU A 17 28.654 27.324 16.037 1.00 0.00 C ATOM 252 C LEU A 17 27.949 28.214 17.089 1.00 0.00 C ATOM 253 O LEU A 17 28.445 28.391 18.199 1.00 0.00 O ATOM 254 CB LEU A 17 28.061 25.892 15.955 1.00 0.00 C ATOM 255 CG LEU A 17 28.793 24.668 16.555 1.00 0.00 C ATOM 256 CD1 LEU A 17 27.825 23.480 16.531 1.00 0.00 C ATOM 257 CD2 LEU A 17 30.017 24.177 15.770 1.00 0.00 C ATOM 0 H LEU A 17 30.439 27.271 17.128 1.00 0.00 H new ATOM 0 HA LEU A 17 28.440 27.797 15.079 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.078 25.931 16.423 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.902 25.677 14.898 1.00 0.00 H new ATOM 0 HG LEU A 17 29.124 24.995 17.541 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.317 22.602 16.949 1.00 0.00 H new ATOM 0 HD12 LEU A 17 26.942 23.718 17.124 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.527 23.274 15.503 1.00 0.00 H new ATOM 0 HD21 LEU A 17 30.454 23.317 16.277 1.00 0.00 H new ATOM 0 HD22 LEU A 17 29.712 23.889 14.764 1.00 0.00 H new ATOM 0 HD23 LEU A 17 30.756 24.976 15.710 1.00 0.00 H new ATOM 269 N LEU A 18 26.784 28.771 16.732 1.00 0.00 N ATOM 270 CA LEU A 18 25.950 29.664 17.560 1.00 0.00 C ATOM 271 C LEU A 18 24.898 28.895 18.361 1.00 0.00 C ATOM 272 O LEU A 18 24.193 28.063 17.790 1.00 0.00 O ATOM 273 CB LEU A 18 25.199 30.654 16.653 1.00 0.00 C ATOM 274 CG LEU A 18 26.098 31.671 15.958 1.00 0.00 C ATOM 275 CD1 LEU A 18 25.312 32.393 14.867 1.00 0.00 C ATOM 276 CD2 LEU A 18 26.665 32.725 16.906 1.00 0.00 C ATOM 0 H LEU A 18 26.374 28.605 15.813 1.00 0.00 H new ATOM 0 HA LEU A 18 26.622 30.175 18.250 1.00 0.00 H new ATOM 0 HB2 LEU A 18 24.652 30.092 15.896 1.00 0.00 H new ATOM 0 HB3 LEU A 18 24.460 31.188 17.250 1.00 0.00 H new ATOM 0 HG LEU A 18 26.933 31.105 15.546 1.00 0.00 H new ATOM 0 HD11 LEU A 18 25.958 33.119 14.373 1.00 0.00 H new ATOM 0 HD12 LEU A 18 24.955 31.668 14.136 1.00 0.00 H new ATOM 0 HD13 LEU A 18 24.461 32.909 15.312 1.00 0.00 H new ATOM 0 HD21 LEU A 18 27.295 33.416 16.346 1.00 0.00 H new ATOM 0 HD22 LEU A 18 25.846 33.275 17.370 1.00 0.00 H new ATOM 0 HD23 LEU A 18 27.259 32.237 17.679 1.00 0.00 H new ATOM 288 N GLY A 19 24.732 29.209 19.647 1.00 0.00 N ATOM 289 CA GLY A 19 23.830 28.497 20.560 1.00 0.00 C ATOM 290 C GLY A 19 22.550 29.250 20.932 1.00 0.00 C ATOM 291 O GLY A 19 22.546 30.466 21.124 1.00 0.00 O ATOM 0 H GLY A 19 25.229 29.980 20.094 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.553 27.547 20.104 1.00 0.00 H new ATOM 0 HA3 GLY A 19 24.375 28.265 21.475 1.00 0.00 H new ATOM 295 N ALA A 20 21.468 28.491 21.079 1.00 0.00 N ATOM 296 CA ALA A 20 20.182 28.916 21.617 1.00 0.00 C ATOM 297 C ALA A 20 19.549 27.801 22.473 1.00 0.00 C ATOM 298 O ALA A 20 19.639 26.611 22.150 1.00 0.00 O ATOM 299 CB ALA A 20 19.278 29.355 20.461 1.00 0.00 C ATOM 0 H ALA A 20 21.466 27.507 20.810 1.00 0.00 H new ATOM 0 HA ALA A 20 20.320 29.768 22.282 1.00 0.00 H new ATOM 0 HB1 ALA A 20 18.313 29.675 20.855 1.00 0.00 H new ATOM 0 HB2 ALA A 20 19.745 30.183 19.928 1.00 0.00 H new ATOM 0 HB3 ALA A 20 19.132 28.520 19.776 1.00 0.00 H new ATOM 305 N CYS A 21 18.910 28.182 23.579 1.00 0.00 N ATOM 306 CA CYS A 21 18.294 27.274 24.558 1.00 0.00 C ATOM 307 C CYS A 21 16.764 27.363 24.594 1.00 0.00 C ATOM 308 O CYS A 21 16.204 28.456 24.717 1.00 0.00 O ATOM 309 CB CYS A 21 18.913 27.477 25.951 1.00 0.00 C ATOM 310 SG CYS A 21 18.436 26.184 27.128 1.00 0.00 S ATOM 0 H CYS A 21 18.801 29.164 23.831 1.00 0.00 H new ATOM 0 HA CYS A 21 18.516 26.259 24.227 1.00 0.00 H new ATOM 0 HB2 CYS A 21 19.999 27.497 25.861 1.00 0.00 H new ATOM 0 HB3 CYS A 21 18.607 28.448 26.341 1.00 0.00 H new ATOM 315 N ILE A 22 16.098 26.206 24.514 1.00 0.00 N ATOM 316 CA ILE A 22 14.641 26.055 24.664 1.00 0.00 C ATOM 317 C ILE A 22 14.347 25.439 26.035 1.00 0.00 C ATOM 318 O ILE A 22 14.626 24.260 26.278 1.00 0.00 O ATOM 319 CB ILE A 22 14.040 25.244 23.486 1.00 0.00 C ATOM 320 CG1 ILE A 22 14.271 25.986 22.147 1.00 0.00 C ATOM 321 CG2 ILE A 22 12.539 24.973 23.712 1.00 0.00 C ATOM 322 CD1 ILE A 22 13.818 25.214 20.905 1.00 0.00 C ATOM 0 H ILE A 22 16.570 25.319 24.338 1.00 0.00 H new ATOM 0 HA ILE A 22 14.155 27.030 24.624 1.00 0.00 H new ATOM 0 HB ILE A 22 14.549 24.281 23.438 1.00 0.00 H new ATOM 0 HG12 ILE A 22 13.743 26.939 22.179 1.00 0.00 H new ATOM 0 HG13 ILE A 22 15.333 26.213 22.051 1.00 0.00 H new ATOM 0 HG21 ILE A 22 12.142 24.403 22.872 1.00 0.00 H new ATOM 0 HG22 ILE A 22 12.407 24.404 24.632 1.00 0.00 H new ATOM 0 HG23 ILE A 22 12.006 25.921 23.792 1.00 0.00 H new ATOM 0 HD11 ILE A 22 14.018 25.809 20.014 1.00 0.00 H new ATOM 0 HD12 ILE A 22 14.364 24.272 20.843 1.00 0.00 H new ATOM 0 HD13 ILE A 22 12.749 25.010 20.973 1.00 0.00 H new ATOM 334 N GLY A 23 13.792 26.251 26.934 1.00 0.00 N ATOM 335 CA GLY A 23 13.551 25.907 28.332 1.00 0.00 C ATOM 336 C GLY A 23 14.846 25.538 29.058 1.00 0.00 C ATOM 337 O GLY A 23 15.614 26.425 29.432 1.00 0.00 O ATOM 0 H GLY A 23 13.489 27.196 26.700 1.00 0.00 H new ATOM 0 HA2 GLY A 23 13.078 26.749 28.837 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.853 25.071 28.386 1.00 0.00 H new ATOM 341 N GLU A 24 15.077 24.237 29.242 1.00 0.00 N ATOM 342 CA GLU A 24 16.265 23.664 29.902 1.00 0.00 C ATOM 343 C GLU A 24 17.277 23.002 28.942 1.00 0.00 C ATOM 344 O GLU A 24 18.364 22.620 29.387 1.00 0.00 O ATOM 345 CB GLU A 24 15.840 22.694 31.027 1.00 0.00 C ATOM 346 CG GLU A 24 15.401 21.290 30.568 1.00 0.00 C ATOM 347 CD GLU A 24 14.918 20.427 31.745 1.00 0.00 C ATOM 348 OE1 GLU A 24 13.882 20.741 32.382 1.00 0.00 O ATOM 349 OE2 GLU A 24 15.565 19.396 32.053 1.00 0.00 O1- ATOM 0 H GLU A 24 14.422 23.522 28.926 1.00 0.00 H new ATOM 0 HA GLU A 24 16.802 24.509 30.333 1.00 0.00 H new ATOM 0 HB2 GLU A 24 16.673 22.585 31.722 1.00 0.00 H new ATOM 0 HB3 GLU A 24 15.019 23.148 31.582 1.00 0.00 H new ATOM 0 HG2 GLU A 24 14.601 21.382 29.833 1.00 0.00 H new ATOM 0 HG3 GLU A 24 16.235 20.793 30.072 1.00 0.00 H new ATOM 356 N GLU A 25 16.948 22.836 27.653 1.00 0.00 N ATOM 357 CA GLU A 25 17.789 22.153 26.652 1.00 0.00 C ATOM 358 C GLU A 25 18.408 23.127 25.640 1.00 0.00 C ATOM 359 O GLU A 25 17.681 23.797 24.898 1.00 0.00 O ATOM 360 CB GLU A 25 17.002 21.075 25.889 1.00 0.00 C ATOM 361 CG GLU A 25 16.660 19.841 26.738 1.00 0.00 C ATOM 362 CD GLU A 25 16.299 18.631 25.860 1.00 0.00 C ATOM 363 OE1 GLU A 25 15.660 18.801 24.791 1.00 0.00 O ATOM 364 OE2 GLU A 25 16.632 17.480 26.242 1.00 0.00 O1- ATOM 0 H GLU A 25 16.069 23.180 27.265 1.00 0.00 H new ATOM 0 HA GLU A 25 18.594 21.683 27.217 1.00 0.00 H new ATOM 0 HB2 GLU A 25 16.078 21.512 25.511 1.00 0.00 H new ATOM 0 HB3 GLU A 25 17.583 20.759 25.023 1.00 0.00 H new ATOM 0 HG2 GLU A 25 17.509 19.589 27.374 1.00 0.00 H new ATOM 0 HG3 GLU A 25 15.825 20.074 27.399 1.00 0.00 H new ATOM 371 N CYS A 26 19.741 23.170 25.550 1.00 0.00 N ATOM 372 CA CYS A 26 20.474 24.024 24.607 1.00 0.00 C ATOM 373 C CYS A 26 21.072 23.257 23.421 1.00 0.00 C ATOM 374 O CYS A 26 21.645 22.177 23.592 1.00 0.00 O ATOM 375 CB CYS A 26 21.538 24.836 25.353 1.00 0.00 C ATOM 376 SG CYS A 26 22.216 26.214 24.387 1.00 0.00 S ATOM 0 H CYS A 26 20.352 22.604 26.139 1.00 0.00 H new ATOM 0 HA CYS A 26 19.749 24.708 24.166 1.00 0.00 H new ATOM 0 HB2 CYS A 26 21.104 25.228 26.273 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.352 24.172 25.642 1.00 0.00 H new ATOM 381 N LYS A 27 20.984 23.842 22.220 1.00 0.00 N ATOM 382 CA LYS A 27 21.624 23.343 20.988 1.00 0.00 C ATOM 383 C LYS A 27 22.271 24.475 20.193 1.00 0.00 C ATOM 384 O LYS A 27 21.792 25.612 20.231 1.00 0.00 O ATOM 385 CB LYS A 27 20.618 22.572 20.109 1.00 0.00 C ATOM 386 CG LYS A 27 20.122 21.286 20.767 1.00 0.00 C ATOM 387 CD LYS A 27 19.341 20.435 19.758 1.00 0.00 C ATOM 388 CE LYS A 27 18.356 19.526 20.488 1.00 0.00 C ATOM 389 NZ LYS A 27 19.023 18.559 21.391 1.00 0.00 N1+ ATOM 0 H LYS A 27 20.452 24.699 22.070 1.00 0.00 H new ATOM 0 HA LYS A 27 22.412 22.654 21.292 1.00 0.00 H new ATOM 0 HB2 LYS A 27 19.766 23.215 19.891 1.00 0.00 H new ATOM 0 HB3 LYS A 27 21.087 22.329 19.155 1.00 0.00 H new ATOM 0 HG2 LYS A 27 20.968 20.718 21.153 1.00 0.00 H new ATOM 0 HG3 LYS A 27 19.485 21.528 21.618 1.00 0.00 H new ATOM 0 HD2 LYS A 27 18.805 21.082 19.064 1.00 0.00 H new ATOM 0 HD3 LYS A 27 20.031 19.834 19.166 1.00 0.00 H new ATOM 0 HE2 LYS A 27 17.665 20.139 21.067 1.00 0.00 H new ATOM 0 HE3 LYS A 27 17.761 18.980 19.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 18.316 17.903 21.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 19.737 18.022 20.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 19.485 19.072 22.169 1.00 0.00 H new ATOM 403 N CYS A 28 23.324 24.159 19.441 1.00 0.00 N ATOM 404 CA CYS A 28 24.037 25.117 18.589 1.00 0.00 C ATOM 405 C CYS A 28 24.181 24.669 17.120 1.00 0.00 C ATOM 406 O CYS A 28 24.274 23.474 16.827 1.00 0.00 O ATOM 407 CB CYS A 28 25.380 25.481 19.238 1.00 0.00 C ATOM 408 SG CYS A 28 26.446 24.103 19.726 1.00 0.00 S ATOM 0 H CYS A 28 23.714 23.217 19.404 1.00 0.00 H new ATOM 0 HA CYS A 28 23.424 26.016 18.524 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.935 26.111 18.542 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.178 26.085 20.123 1.00 0.00 H new ATOM 413 N VAL A 29 24.214 25.637 16.194 1.00 0.00 N ATOM 414 CA VAL A 29 24.163 25.436 14.725 1.00 0.00 C ATOM 415 C VAL A 29 25.161 26.358 13.989 1.00 0.00 C ATOM 416 O VAL A 29 25.618 27.337 14.586 1.00 0.00 O ATOM 417 CB VAL A 29 22.726 25.641 14.178 1.00 0.00 C ATOM 418 CG1 VAL A 29 21.691 24.769 14.903 1.00 0.00 C ATOM 419 CG2 VAL A 29 22.271 27.105 14.243 1.00 0.00 C ATOM 0 H VAL A 29 24.279 26.622 16.449 1.00 0.00 H new ATOM 0 HA VAL A 29 24.457 24.404 14.532 1.00 0.00 H new ATOM 0 HB VAL A 29 22.779 25.335 13.133 1.00 0.00 H new ATOM 0 HG11 VAL A 29 20.702 24.951 14.481 1.00 0.00 H new ATOM 0 HG12 VAL A 29 21.950 23.718 14.779 1.00 0.00 H new ATOM 0 HG13 VAL A 29 21.685 25.018 15.964 1.00 0.00 H new ATOM 0 HG21 VAL A 29 21.259 27.189 13.847 1.00 0.00 H new ATOM 0 HG22 VAL A 29 22.285 27.445 15.279 1.00 0.00 H new ATOM 0 HG23 VAL A 29 22.945 27.722 13.649 1.00 0.00 H new ATOM 429 N PRO A 30 25.526 26.084 12.720 1.00 0.00 N ATOM 430 CA PRO A 30 26.545 26.837 11.980 1.00 0.00 C ATOM 431 C PRO A 30 26.343 28.362 11.881 1.00 0.00 C ATOM 432 O PRO A 30 25.219 28.868 11.952 1.00 0.00 O ATOM 433 CB PRO A 30 26.572 26.202 10.585 1.00 0.00 C ATOM 434 CG PRO A 30 26.219 24.748 10.876 1.00 0.00 C ATOM 435 CD PRO A 30 25.146 24.905 11.947 1.00 0.00 C ATOM 0 HA PRO A 30 27.485 26.765 12.527 1.00 0.00 H new ATOM 0 HB2 PRO A 30 25.851 26.668 9.913 1.00 0.00 H new ATOM 0 HB3 PRO A 30 27.551 26.295 10.116 1.00 0.00 H new ATOM 0 HG2 PRO A 30 25.844 24.232 9.992 1.00 0.00 H new ATOM 0 HG3 PRO A 30 27.078 24.181 11.236 1.00 0.00 H new ATOM 0 HD2 PRO A 30 24.161 25.032 11.498 1.00 0.00 H new ATOM 0 HD3 PRO A 30 25.095 24.021 12.582 1.00 0.00 H new ATOM 443 N TYR A 31 27.451 29.083 11.671 1.00 0.00 N ATOM 444 CA TYR A 31 27.507 30.547 11.478 1.00 0.00 C ATOM 445 C TYR A 31 26.754 31.025 10.231 1.00 0.00 C ATOM 446 O TYR A 31 26.908 30.404 9.154 1.00 0.00 O ATOM 447 CB TYR A 31 28.978 31.009 11.399 1.00 0.00 C ATOM 448 CG TYR A 31 29.868 30.910 12.634 1.00 0.00 C ATOM 449 CD1 TYR A 31 31.240 31.200 12.496 1.00 0.00 C ATOM 450 CD2 TYR A 31 29.359 30.606 13.913 1.00 0.00 C ATOM 451 CE1 TYR A 31 32.099 31.185 13.615 1.00 0.00 C ATOM 452 CE2 TYR A 31 30.206 30.610 15.040 1.00 0.00 C ATOM 453 CZ TYR A 31 31.580 30.893 14.894 1.00 0.00 C ATOM 454 OH TYR A 31 32.399 30.864 15.978 1.00 0.00 O ATOM 455 OXT TYR A 31 26.035 32.049 10.324 1.00 0.00 O1- ATOM 0 H TYR A 31 28.373 28.650 11.628 1.00 0.00 H new ATOM 0 HA TYR A 31 27.010 30.993 12.339 1.00 0.00 H new ATOM 0 HB2 TYR A 31 29.457 30.436 10.605 1.00 0.00 H new ATOM 0 HB3 TYR A 31 28.975 32.052 11.082 1.00 0.00 H new ATOM 0 HD1 TYR A 31 31.639 31.437 11.521 1.00 0.00 H new ATOM 0 HD2 TYR A 31 28.312 30.368 14.030 1.00 0.00 H new ATOM 0 HE1 TYR A 31 33.151 31.396 13.493 1.00 0.00 H new ATOM 0 HE2 TYR A 31 29.801 30.396 16.018 1.00 0.00 H new ATOM 0 HH TYR A 31 31.876 30.648 16.778 1.00 0.00 H new TER 465 TYR A 31