USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 238 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+ 164:sc= 0.974 (180deg=0.759) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 84:sc= 1.25 USER MOD Single : A 14 SER OG : rot -47:sc= 1.28 USER MOD Single : A 20 LYS NZ :NH3+ -179:sc= 1.21 (180deg=1.15) USER MOD Single : A 27 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 35.677 20.740 14.154 1.00 0.00 N ATOM 2 CA ALA A 1 35.060 21.358 15.348 1.00 0.00 C ATOM 3 C ALA A 1 33.969 22.374 14.952 1.00 0.00 C ATOM 4 O ALA A 1 33.844 23.447 15.542 1.00 0.00 O ATOM 5 CB ALA A 1 36.144 21.975 16.245 1.00 0.00 C ATOM 0 H1 ALA A 1 36.569 20.279 14.424 1.00 0.00 H new ATOM 0 H2 ALA A 1 35.028 20.032 13.755 1.00 0.00 H new ATOM 0 H3 ALA A 1 35.868 21.474 13.443 1.00 0.00 H new ATOM 0 HA ALA A 1 34.559 20.583 15.927 1.00 0.00 H new ATOM 0 HB1 ALA A 1 35.678 22.427 17.121 1.00 0.00 H new ATOM 0 HB2 ALA A 1 36.838 21.198 16.564 1.00 0.00 H new ATOM 0 HB3 ALA A 1 36.686 22.739 15.688 1.00 0.00 H new ATOM 13 N PHE A 2 33.129 22.033 13.970 1.00 0.00 N ATOM 14 CA PHE A 2 32.172 22.924 13.300 1.00 0.00 C ATOM 15 C PHE A 2 30.838 23.075 14.057 1.00 0.00 C ATOM 16 O PHE A 2 29.775 23.149 13.441 1.00 0.00 O ATOM 17 CB PHE A 2 31.968 22.445 11.848 1.00 0.00 C ATOM 18 CG PHE A 2 33.252 22.190 11.077 1.00 0.00 C ATOM 19 CD1 PHE A 2 33.977 23.262 10.523 1.00 0.00 C ATOM 20 CD2 PHE A 2 33.741 20.878 10.946 1.00 0.00 C ATOM 21 CE1 PHE A 2 35.194 23.022 9.860 1.00 0.00 C ATOM 22 CE2 PHE A 2 34.947 20.632 10.267 1.00 0.00 C ATOM 23 CZ PHE A 2 35.675 21.706 9.728 1.00 0.00 C ATOM 0 H PHE A 2 33.095 21.082 13.602 1.00 0.00 H new ATOM 0 HA PHE A 2 32.597 23.928 13.293 1.00 0.00 H new ATOM 0 HB2 PHE A 2 31.380 21.527 11.862 1.00 0.00 H new ATOM 0 HB3 PHE A 2 31.381 23.191 11.313 1.00 0.00 H new ATOM 0 HD1 PHE A 2 33.598 24.270 10.607 1.00 0.00 H new ATOM 0 HD2 PHE A 2 33.186 20.054 11.370 1.00 0.00 H new ATOM 0 HE1 PHE A 2 35.759 23.847 9.452 1.00 0.00 H new ATOM 0 HE2 PHE A 2 35.313 19.621 10.160 1.00 0.00 H new ATOM 0 HZ PHE A 2 36.605 21.521 9.211 1.00 0.00 H new ATOM 33 N CYS A 3 30.872 23.090 15.392 1.00 0.00 N ATOM 34 CA CYS A 3 29.668 23.057 16.221 1.00 0.00 C ATOM 35 C CYS A 3 28.728 24.247 15.943 1.00 0.00 C ATOM 36 O CYS A 3 29.077 25.412 16.160 1.00 0.00 O ATOM 37 CB CYS A 3 30.074 22.963 17.693 1.00 0.00 C ATOM 38 SG CYS A 3 28.689 23.067 18.855 1.00 0.00 S ATOM 0 H CYS A 3 31.739 23.125 15.928 1.00 0.00 H new ATOM 0 HA CYS A 3 29.089 22.171 15.961 1.00 0.00 H new ATOM 0 HB2 CYS A 3 30.598 22.021 17.854 1.00 0.00 H new ATOM 0 HB3 CYS A 3 30.780 23.763 17.915 1.00 0.00 H new ATOM 43 N ASN A 4 27.523 23.939 15.460 1.00 0.00 N ATOM 44 CA ASN A 4 26.473 24.904 15.143 1.00 0.00 C ATOM 45 C ASN A 4 25.773 25.379 16.429 1.00 0.00 C ATOM 46 O ASN A 4 24.780 24.796 16.872 1.00 0.00 O ATOM 47 CB ASN A 4 25.509 24.253 14.133 1.00 0.00 C ATOM 48 CG ASN A 4 26.019 24.329 12.708 1.00 0.00 C ATOM 49 OD1 ASN A 4 26.835 23.537 12.261 1.00 0.00 O ATOM 50 ND2 ASN A 4 25.551 25.304 11.965 1.00 0.00 N ATOM 0 H ASN A 4 27.243 22.976 15.273 1.00 0.00 H new ATOM 0 HA ASN A 4 26.891 25.800 14.684 1.00 0.00 H new ATOM 0 HB2 ASN A 4 25.355 23.209 14.405 1.00 0.00 H new ATOM 0 HB3 ASN A 4 24.538 24.745 14.194 1.00 0.00 H new ATOM 0 HD21 ASN A 4 25.868 25.408 11.001 1.00 0.00 H new ATOM 0 HD22 ASN A 4 24.870 25.958 12.351 1.00 0.00 H new ATOM 57 N LEU A 5 26.303 26.435 17.057 1.00 0.00 N ATOM 58 CA LEU A 5 25.884 26.869 18.395 1.00 0.00 C ATOM 59 C LEU A 5 24.396 27.256 18.490 1.00 0.00 C ATOM 60 O LEU A 5 23.735 26.862 19.449 1.00 0.00 O ATOM 61 CB LEU A 5 26.816 27.996 18.873 1.00 0.00 C ATOM 62 CG LEU A 5 26.518 28.508 20.299 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.567 27.399 21.355 1.00 0.00 C ATOM 64 CD2 LEU A 5 27.556 29.561 20.682 1.00 0.00 C ATOM 0 H LEU A 5 27.037 27.015 16.650 1.00 0.00 H new ATOM 0 HA LEU A 5 25.977 26.014 19.065 1.00 0.00 H new ATOM 0 HB2 LEU A 5 27.846 27.640 18.836 1.00 0.00 H new ATOM 0 HB3 LEU A 5 26.742 28.832 18.177 1.00 0.00 H new ATOM 0 HG LEU A 5 25.508 28.917 20.281 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.349 27.821 22.336 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.826 26.636 21.116 1.00 0.00 H new ATOM 0 HD13 LEU A 5 27.560 26.950 21.365 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.350 29.926 21.688 1.00 0.00 H new ATOM 0 HD22 LEU A 5 28.551 29.118 20.653 1.00 0.00 H new ATOM 0 HD23 LEU A 5 27.508 30.392 19.978 1.00 0.00 H new ATOM 76 N ARG A 6 23.825 27.950 17.496 1.00 0.00 N ATOM 77 CA ARG A 6 22.382 28.275 17.484 1.00 0.00 C ATOM 78 C ARG A 6 21.505 27.027 17.328 1.00 0.00 C ATOM 79 O ARG A 6 20.498 26.906 18.030 1.00 0.00 O ATOM 80 CB ARG A 6 22.097 29.344 16.410 1.00 0.00 C ATOM 81 CG ARG A 6 20.681 29.955 16.433 1.00 0.00 C ATOM 82 CD ARG A 6 20.158 30.424 17.802 1.00 0.00 C ATOM 83 NE ARG A 6 21.184 31.118 18.607 1.00 0.00 N ATOM 84 CZ ARG A 6 21.039 31.608 19.822 1.00 0.00 C ATOM 85 NH1 ARG A 6 19.879 31.807 20.379 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 22.105 31.894 20.501 1.00 0.00 N ATOM 0 H ARG A 6 24.337 28.300 16.686 1.00 0.00 H new ATOM 0 HA ARG A 6 22.113 28.693 18.454 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.822 30.150 16.524 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.265 28.900 15.429 1.00 0.00 H new ATOM 0 HG2 ARG A 6 20.665 30.806 15.752 1.00 0.00 H new ATOM 0 HG3 ARG A 6 19.984 29.217 16.036 1.00 0.00 H new ATOM 0 HD2 ARG A 6 19.310 31.092 17.651 1.00 0.00 H new ATOM 0 HD3 ARG A 6 19.790 29.562 18.358 1.00 0.00 H new ATOM 0 HE ARG A 6 22.102 31.230 18.177 1.00 0.00 H new ATOM 0 HH11 ARG A 6 19.024 31.581 19.871 1.00 0.00 H new ATOM 0 HH12 ARG A 6 19.825 32.189 21.323 1.00 0.00 H new ATOM 0 HH21 ARG A 6 23.027 31.739 20.093 1.00 0.00 H new ATOM 0 HH22 ARG A 6 22.022 32.275 21.444 1.00 0.00 H new ATOM 100 N ARG A 7 21.919 26.058 16.499 1.00 0.00 N ATOM 101 CA ARG A 7 21.260 24.738 16.392 1.00 0.00 C ATOM 102 C ARG A 7 21.366 23.925 17.691 1.00 0.00 C ATOM 103 O ARG A 7 20.401 23.268 18.079 1.00 0.00 O ATOM 104 CB ARG A 7 21.822 23.944 15.198 1.00 0.00 C ATOM 105 CG ARG A 7 21.623 24.608 13.818 1.00 0.00 C ATOM 106 CD ARG A 7 20.169 24.969 13.476 1.00 0.00 C ATOM 107 NE ARG A 7 19.289 23.794 13.560 1.00 0.00 N ATOM 108 CZ ARG A 7 18.011 23.718 13.254 1.00 0.00 C ATOM 109 NH1 ARG A 7 17.274 24.730 12.902 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 17.439 22.562 13.336 1.00 0.00 N ATOM 0 H ARG A 7 22.723 26.163 15.880 1.00 0.00 H new ATOM 0 HA ARG A 7 20.199 24.922 16.220 1.00 0.00 H new ATOM 0 HB2 ARG A 7 22.889 23.785 15.357 1.00 0.00 H new ATOM 0 HB3 ARG A 7 21.352 22.961 15.182 1.00 0.00 H new ATOM 0 HG2 ARG A 7 22.226 25.515 13.777 1.00 0.00 H new ATOM 0 HG3 ARG A 7 22.005 23.936 13.050 1.00 0.00 H new ATOM 0 HD2 ARG A 7 19.814 25.741 14.159 1.00 0.00 H new ATOM 0 HD3 ARG A 7 20.124 25.388 12.471 1.00 0.00 H new ATOM 0 HE ARG A 7 19.721 22.933 13.896 1.00 0.00 H new ATOM 0 HH11 ARG A 7 17.682 25.664 12.848 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.288 24.590 12.679 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.977 21.747 13.630 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.450 22.465 13.107 1.00 0.00 H new ATOM 124 N CYS A 8 22.488 24.016 18.402 1.00 0.00 N ATOM 125 CA CYS A 8 22.681 23.426 19.729 1.00 0.00 C ATOM 126 C CYS A 8 21.766 24.085 20.781 1.00 0.00 C ATOM 127 O CYS A 8 21.018 23.394 21.471 1.00 0.00 O ATOM 128 CB CYS A 8 24.173 23.526 20.081 1.00 0.00 C ATOM 129 SG CYS A 8 24.656 23.069 21.767 1.00 0.00 S ATOM 0 H CYS A 8 23.311 24.515 18.064 1.00 0.00 H new ATOM 0 HA CYS A 8 22.392 22.375 19.723 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.727 22.894 19.387 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.494 24.552 19.903 1.00 0.00 H new ATOM 134 N GLU A 9 21.733 25.419 20.846 1.00 0.00 N ATOM 135 CA GLU A 9 20.878 26.185 21.763 1.00 0.00 C ATOM 136 C GLU A 9 19.385 25.877 21.593 1.00 0.00 C ATOM 137 O GLU A 9 18.696 25.667 22.595 1.00 0.00 O ATOM 138 CB GLU A 9 21.120 27.693 21.567 1.00 0.00 C ATOM 139 CG GLU A 9 22.320 28.224 22.365 1.00 0.00 C ATOM 140 CD GLU A 9 21.929 28.588 23.804 1.00 0.00 C ATOM 141 OE1 GLU A 9 21.205 27.809 24.463 1.00 0.00 O ATOM 142 OE2 GLU A 9 22.290 29.697 24.272 1.00 0.00 O1- ATOM 0 H GLU A 9 22.312 26.011 20.250 1.00 0.00 H new ATOM 0 HA GLU A 9 21.153 25.884 22.774 1.00 0.00 H new ATOM 0 HB2 GLU A 9 21.279 27.894 20.508 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.225 28.239 21.864 1.00 0.00 H new ATOM 0 HG2 GLU A 9 23.108 27.471 22.381 1.00 0.00 H new ATOM 0 HG3 GLU A 9 22.729 29.102 21.866 1.00 0.00 H new ATOM 149 N LEU A 10 18.868 25.811 20.356 1.00 0.00 N ATOM 150 CA LEU A 10 17.465 25.424 20.135 1.00 0.00 C ATOM 151 C LEU A 10 17.225 23.927 20.402 1.00 0.00 C ATOM 152 O LEU A 10 16.167 23.566 20.921 1.00 0.00 O ATOM 153 CB LEU A 10 16.958 25.918 18.763 1.00 0.00 C ATOM 154 CG LEU A 10 17.503 25.212 17.509 1.00 0.00 C ATOM 155 CD1 LEU A 10 16.681 23.987 17.097 1.00 0.00 C ATOM 156 CD2 LEU A 10 17.492 26.181 16.325 1.00 0.00 C ATOM 0 H LEU A 10 19.391 26.017 19.505 1.00 0.00 H new ATOM 0 HA LEU A 10 16.850 25.935 20.876 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.872 25.829 18.754 1.00 0.00 H new ATOM 0 HB3 LEU A 10 17.192 26.979 18.680 1.00 0.00 H new ATOM 0 HG LEU A 10 18.511 24.884 17.765 1.00 0.00 H new ATOM 0 HD11 LEU A 10 17.120 23.537 16.206 1.00 0.00 H new ATOM 0 HD12 LEU A 10 16.681 23.259 17.909 1.00 0.00 H new ATOM 0 HD13 LEU A 10 15.657 24.292 16.882 1.00 0.00 H new ATOM 0 HD21 LEU A 10 17.879 25.677 15.439 1.00 0.00 H new ATOM 0 HD22 LEU A 10 16.471 26.514 16.137 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.118 27.043 16.555 1.00 0.00 H new ATOM 168 N SER A 11 18.201 23.053 20.142 1.00 0.00 N ATOM 169 CA SER A 11 18.074 21.622 20.457 1.00 0.00 C ATOM 170 C SER A 11 17.997 21.379 21.970 1.00 0.00 C ATOM 171 O SER A 11 17.133 20.626 22.421 1.00 0.00 O ATOM 172 CB SER A 11 19.209 20.811 19.821 1.00 0.00 C ATOM 173 OG SER A 11 19.155 20.960 18.414 1.00 0.00 O ATOM 0 H SER A 11 19.090 23.309 19.713 1.00 0.00 H new ATOM 0 HA SER A 11 17.135 21.277 20.025 1.00 0.00 H new ATOM 0 HB2 SER A 11 20.173 21.153 20.198 1.00 0.00 H new ATOM 0 HB3 SER A 11 19.116 19.759 20.091 1.00 0.00 H new ATOM 0 HG SER A 11 19.620 21.782 18.154 1.00 0.00 H new ATOM 179 N CYS A 12 18.798 22.075 22.779 1.00 0.00 N ATOM 180 CA CYS A 12 18.705 22.009 24.240 1.00 0.00 C ATOM 181 C CYS A 12 17.433 22.688 24.773 1.00 0.00 C ATOM 182 O CYS A 12 16.821 22.175 25.715 1.00 0.00 O ATOM 183 CB CYS A 12 19.963 22.612 24.866 1.00 0.00 C ATOM 184 SG CYS A 12 21.495 21.769 24.398 1.00 0.00 S ATOM 0 H CYS A 12 19.529 22.700 22.441 1.00 0.00 H new ATOM 0 HA CYS A 12 18.635 20.960 24.527 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.034 23.660 24.576 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.864 22.588 25.951 1.00 0.00 H new ATOM 189 N ARG A 13 16.958 23.773 24.133 1.00 0.00 N ATOM 190 CA ARG A 13 15.674 24.410 24.463 1.00 0.00 C ATOM 191 C ARG A 13 14.494 23.463 24.259 1.00 0.00 C ATOM 192 O ARG A 13 13.550 23.525 25.040 1.00 0.00 O ATOM 193 CB ARG A 13 15.514 25.689 23.628 1.00 0.00 C ATOM 194 CG ARG A 13 14.286 26.533 24.012 1.00 0.00 C ATOM 195 CD ARG A 13 14.133 27.729 23.067 1.00 0.00 C ATOM 196 NE ARG A 13 13.844 27.283 21.693 1.00 0.00 N ATOM 197 CZ ARG A 13 13.441 28.024 20.680 1.00 0.00 C ATOM 198 NH1 ARG A 13 13.325 29.317 20.738 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 13.142 27.452 19.555 1.00 0.00 N ATOM 0 H ARG A 13 17.457 24.232 23.371 1.00 0.00 H new ATOM 0 HA ARG A 13 15.679 24.669 25.522 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.411 26.298 23.739 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.441 25.417 22.575 1.00 0.00 H new ATOM 0 HG2 ARG A 13 13.388 25.916 23.974 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.387 26.885 25.039 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.329 28.375 23.420 1.00 0.00 H new ATOM 0 HD3 ARG A 13 15.047 28.323 23.076 1.00 0.00 H new ATOM 0 HE ARG A 13 13.970 26.289 21.504 1.00 0.00 H new ATOM 0 HH11 ARG A 13 13.551 29.811 21.601 1.00 0.00 H new ATOM 0 HH12 ARG A 13 13.008 29.838 19.920 1.00 0.00 H new ATOM 0 HH21 ARG A 13 13.220 26.439 19.461 1.00 0.00 H new ATOM 0 HH22 ARG A 13 12.829 28.015 18.764 1.00 0.00 H new ATOM 213 N SER A 14 14.555 22.546 23.287 1.00 0.00 N ATOM 214 CA SER A 14 13.494 21.537 23.105 1.00 0.00 C ATOM 215 C SER A 14 13.360 20.600 24.319 1.00 0.00 C ATOM 216 O SER A 14 12.250 20.227 24.699 1.00 0.00 O ATOM 217 CB SER A 14 13.699 20.737 21.815 1.00 0.00 C ATOM 218 OG SER A 14 14.687 19.734 21.947 1.00 0.00 O ATOM 0 H SER A 14 15.320 22.478 22.616 1.00 0.00 H new ATOM 0 HA SER A 14 12.556 22.085 23.020 1.00 0.00 H new ATOM 0 HB2 SER A 14 12.755 20.276 21.524 1.00 0.00 H new ATOM 0 HB3 SER A 14 13.982 21.417 21.012 1.00 0.00 H new ATOM 0 HG SER A 14 15.482 20.112 22.378 1.00 0.00 H new ATOM 224 N LEU A 15 14.475 20.297 24.996 1.00 0.00 N ATOM 225 CA LEU A 15 14.492 19.587 26.280 1.00 0.00 C ATOM 226 C LEU A 15 14.088 20.519 27.438 1.00 0.00 C ATOM 227 O LEU A 15 13.317 20.114 28.307 1.00 0.00 O ATOM 228 CB LEU A 15 15.884 18.965 26.522 1.00 0.00 C ATOM 229 CG LEU A 15 16.448 18.101 25.375 1.00 0.00 C ATOM 230 CD1 LEU A 15 17.816 17.554 25.779 1.00 0.00 C ATOM 231 CD2 LEU A 15 15.535 16.927 25.015 1.00 0.00 C ATOM 0 H LEU A 15 15.406 20.543 24.660 1.00 0.00 H new ATOM 0 HA LEU A 15 13.757 18.783 26.241 1.00 0.00 H new ATOM 0 HB2 LEU A 15 16.590 19.771 26.724 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.834 18.352 27.422 1.00 0.00 H new ATOM 0 HG LEU A 15 16.524 18.743 24.497 1.00 0.00 H new ATOM 0 HD11 LEU A 15 18.217 16.943 24.970 1.00 0.00 H new ATOM 0 HD12 LEU A 15 18.495 18.383 25.978 1.00 0.00 H new ATOM 0 HD13 LEU A 15 17.714 16.945 26.677 1.00 0.00 H new ATOM 0 HD21 LEU A 15 15.982 16.354 24.202 1.00 0.00 H new ATOM 0 HD22 LEU A 15 15.409 16.284 25.886 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.563 17.306 24.700 1.00 0.00 H new ATOM 243 N GLY A 16 14.553 21.772 27.419 1.00 0.00 N ATOM 244 CA GLY A 16 14.212 22.844 28.370 1.00 0.00 C ATOM 245 C GLY A 16 15.414 23.569 29.003 1.00 0.00 C ATOM 246 O GLY A 16 15.226 24.453 29.839 1.00 0.00 O ATOM 0 H GLY A 16 15.211 22.086 26.705 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.594 23.580 27.856 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.604 22.419 29.168 1.00 0.00 H new ATOM 250 N LEU A 17 16.645 23.221 28.620 1.00 0.00 N ATOM 251 CA LEU A 17 17.910 23.718 29.184 1.00 0.00 C ATOM 252 C LEU A 17 18.751 24.465 28.126 1.00 0.00 C ATOM 253 O LEU A 17 18.366 24.534 26.957 1.00 0.00 O ATOM 254 CB LEU A 17 18.651 22.569 29.909 1.00 0.00 C ATOM 255 CG LEU A 17 18.756 21.187 29.228 1.00 0.00 C ATOM 256 CD1 LEU A 17 19.933 20.429 29.847 1.00 0.00 C ATOM 257 CD2 LEU A 17 17.539 20.279 29.452 1.00 0.00 C ATOM 0 H LEU A 17 16.798 22.549 27.868 1.00 0.00 H new ATOM 0 HA LEU A 17 17.703 24.473 29.943 1.00 0.00 H new ATOM 0 HB2 LEU A 17 19.666 22.911 30.113 1.00 0.00 H new ATOM 0 HB3 LEU A 17 18.164 22.423 30.873 1.00 0.00 H new ATOM 0 HG LEU A 17 18.855 21.393 28.162 1.00 0.00 H new ATOM 0 HD11 LEU A 17 20.022 19.449 29.377 1.00 0.00 H new ATOM 0 HD12 LEU A 17 20.852 20.993 29.688 1.00 0.00 H new ATOM 0 HD13 LEU A 17 19.764 20.305 30.917 1.00 0.00 H new ATOM 0 HD21 LEU A 17 17.695 19.329 28.940 1.00 0.00 H new ATOM 0 HD22 LEU A 17 17.411 20.099 30.519 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.646 20.763 29.055 1.00 0.00 H new ATOM 269 N LEU A 18 19.853 25.103 28.524 1.00 0.00 N ATOM 270 CA LEU A 18 20.714 25.870 27.611 1.00 0.00 C ATOM 271 C LEU A 18 21.671 24.955 26.840 1.00 0.00 C ATOM 272 O LEU A 18 21.931 23.832 27.267 1.00 0.00 O ATOM 273 CB LEU A 18 21.507 26.945 28.379 1.00 0.00 C ATOM 274 CG LEU A 18 20.717 28.148 28.923 1.00 0.00 C ATOM 275 CD1 LEU A 18 19.840 28.795 27.850 1.00 0.00 C ATOM 276 CD2 LEU A 18 19.866 27.807 30.146 1.00 0.00 C ATOM 0 H LEU A 18 20.178 25.105 29.491 1.00 0.00 H new ATOM 0 HA LEU A 18 20.064 26.364 26.888 1.00 0.00 H new ATOM 0 HB2 LEU A 18 22.006 26.461 29.219 1.00 0.00 H new ATOM 0 HB3 LEU A 18 22.288 27.324 27.720 1.00 0.00 H new ATOM 0 HG LEU A 18 21.476 28.864 29.237 1.00 0.00 H new ATOM 0 HD11 LEU A 18 19.302 29.639 28.281 1.00 0.00 H new ATOM 0 HD12 LEU A 18 20.467 29.145 27.030 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.125 28.063 27.474 1.00 0.00 H new ATOM 0 HD21 LEU A 18 19.335 28.698 30.480 1.00 0.00 H new ATOM 0 HD22 LEU A 18 19.146 27.032 29.883 1.00 0.00 H new ATOM 0 HD23 LEU A 18 20.510 27.447 30.948 1.00 0.00 H new ATOM 288 N GLY A 19 22.205 25.439 25.717 1.00 0.00 N ATOM 289 CA GLY A 19 23.188 24.730 24.891 1.00 0.00 C ATOM 290 C GLY A 19 24.547 25.429 24.823 1.00 0.00 C ATOM 291 O GLY A 19 24.623 26.662 24.779 1.00 0.00 O ATOM 0 H GLY A 19 21.961 26.357 25.346 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.325 23.724 25.287 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.792 24.623 23.881 1.00 0.00 H new ATOM 295 N LYS A 20 25.619 24.633 24.792 1.00 0.00 N ATOM 296 CA LYS A 20 26.999 25.065 24.532 1.00 0.00 C ATOM 297 C LYS A 20 27.774 24.012 23.731 1.00 0.00 C ATOM 298 O LYS A 20 27.450 22.826 23.771 1.00 0.00 O ATOM 299 CB LYS A 20 27.674 25.526 25.842 1.00 0.00 C ATOM 300 CG LYS A 20 27.830 24.482 26.961 1.00 0.00 C ATOM 301 CD LYS A 20 29.117 23.671 26.800 1.00 0.00 C ATOM 302 CE LYS A 20 30.358 24.481 27.194 1.00 0.00 C ATOM 303 NZ LYS A 20 31.600 23.792 26.782 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.549 23.628 24.954 1.00 0.00 H new ATOM 0 HA LYS A 20 26.995 25.942 23.885 1.00 0.00 H new ATOM 0 HB2 LYS A 20 28.665 25.906 25.595 1.00 0.00 H new ATOM 0 HB3 LYS A 20 27.101 26.364 26.240 1.00 0.00 H new ATOM 0 HG2 LYS A 20 27.834 24.983 27.929 1.00 0.00 H new ATOM 0 HG3 LYS A 20 26.972 23.809 26.954 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.059 22.773 27.415 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.212 23.343 25.765 1.00 0.00 H new ATOM 0 HE2 LYS A 20 30.315 25.466 26.730 1.00 0.00 H new ATOM 0 HE3 LYS A 20 30.366 24.637 28.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 32.423 24.355 27.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 31.643 22.855 27.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 31.609 23.681 25.748 1.00 0.00 H new ATOM 317 N CYS A 21 28.789 24.431 22.988 1.00 0.00 N ATOM 318 CA CYS A 21 29.639 23.543 22.192 1.00 0.00 C ATOM 319 C CYS A 21 30.715 22.830 23.032 1.00 0.00 C ATOM 320 O CYS A 21 31.187 23.358 24.040 1.00 0.00 O ATOM 321 CB CYS A 21 30.252 24.359 21.048 1.00 0.00 C ATOM 322 SG CYS A 21 29.038 24.838 19.791 1.00 0.00 S ATOM 0 H CYS A 21 29.053 25.414 22.917 1.00 0.00 H new ATOM 0 HA CYS A 21 29.024 22.741 21.785 1.00 0.00 H new ATOM 0 HB2 CYS A 21 30.716 25.256 21.457 1.00 0.00 H new ATOM 0 HB3 CYS A 21 31.044 23.776 20.577 1.00 0.00 H new ATOM 327 N ILE A 22 31.135 21.636 22.600 1.00 0.00 N ATOM 328 CA ILE A 22 32.199 20.836 23.245 1.00 0.00 C ATOM 329 C ILE A 22 33.266 20.345 22.248 1.00 0.00 C ATOM 330 O ILE A 22 33.909 19.309 22.420 1.00 0.00 O ATOM 331 CB ILE A 22 31.567 19.778 24.184 1.00 0.00 C ATOM 332 CG1 ILE A 22 32.598 19.167 25.154 1.00 0.00 C ATOM 333 CG2 ILE A 22 30.809 18.676 23.423 1.00 0.00 C ATOM 334 CD1 ILE A 22 31.962 18.725 26.474 1.00 0.00 C ATOM 0 H ILE A 22 30.741 21.183 21.775 1.00 0.00 H new ATOM 0 HA ILE A 22 32.796 21.469 23.901 1.00 0.00 H new ATOM 0 HB ILE A 22 30.831 20.319 24.778 1.00 0.00 H new ATOM 0 HG12 ILE A 22 33.077 18.311 24.679 1.00 0.00 H new ATOM 0 HG13 ILE A 22 33.380 19.898 25.357 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.389 17.965 24.135 1.00 0.00 H new ATOM 0 HG22 ILE A 22 30.004 19.124 22.840 1.00 0.00 H new ATOM 0 HG23 ILE A 22 31.496 18.157 22.754 1.00 0.00 H new ATOM 0 HD11 ILE A 22 32.728 18.301 27.123 1.00 0.00 H new ATOM 0 HD12 ILE A 22 31.506 19.585 26.964 1.00 0.00 H new ATOM 0 HD13 ILE A 22 31.198 17.973 26.276 1.00 0.00 H new ATOM 346 N GLY A 23 33.445 21.135 21.187 1.00 0.00 N ATOM 347 CA GLY A 23 34.302 20.880 20.032 1.00 0.00 C ATOM 348 C GLY A 23 33.479 20.893 18.748 1.00 0.00 C ATOM 349 O GLY A 23 33.234 21.935 18.143 1.00 0.00 O ATOM 0 H GLY A 23 32.961 22.030 21.109 1.00 0.00 H new ATOM 0 HA2 GLY A 23 35.085 21.636 19.978 1.00 0.00 H new ATOM 0 HA3 GLY A 23 34.798 19.916 20.144 1.00 0.00 H new ATOM 353 N GLU A 24 33.032 19.713 18.346 1.00 0.00 N ATOM 354 CA GLU A 24 32.230 19.414 17.162 1.00 0.00 C ATOM 355 C GLU A 24 30.757 19.130 17.513 1.00 0.00 C ATOM 356 O GLU A 24 29.846 19.410 16.721 1.00 0.00 O ATOM 357 CB GLU A 24 32.894 18.166 16.569 1.00 0.00 C ATOM 358 CG GLU A 24 32.229 17.606 15.323 1.00 0.00 C ATOM 359 CD GLU A 24 32.386 18.507 14.095 1.00 0.00 C ATOM 360 OE1 GLU A 24 31.526 18.423 13.188 1.00 0.00 O ATOM 361 OE2 GLU A 24 33.344 19.303 14.017 1.00 0.00 O1- ATOM 0 H GLU A 24 33.236 18.869 18.881 1.00 0.00 H new ATOM 0 HA GLU A 24 32.202 20.256 16.471 1.00 0.00 H new ATOM 0 HB2 GLU A 24 33.931 18.405 16.331 1.00 0.00 H new ATOM 0 HB3 GLU A 24 32.913 17.388 17.332 1.00 0.00 H new ATOM 0 HG2 GLU A 24 32.653 16.626 15.103 1.00 0.00 H new ATOM 0 HG3 GLU A 24 31.168 17.457 15.522 1.00 0.00 H new ATOM 368 N ALA A 25 30.533 18.569 18.702 1.00 0.00 N ATOM 369 CA ALA A 25 29.231 18.259 19.280 1.00 0.00 C ATOM 370 C ALA A 25 28.695 19.364 20.213 1.00 0.00 C ATOM 371 O ALA A 25 29.420 20.252 20.672 1.00 0.00 O ATOM 372 CB ALA A 25 29.358 16.915 20.009 1.00 0.00 C ATOM 0 H ALA A 25 31.301 18.305 19.320 1.00 0.00 H new ATOM 0 HA ALA A 25 28.495 18.197 18.479 1.00 0.00 H new ATOM 0 HB1 ALA A 25 28.399 16.651 20.455 1.00 0.00 H new ATOM 0 HB2 ALA A 25 29.653 16.142 19.299 1.00 0.00 H new ATOM 0 HB3 ALA A 25 30.112 16.995 20.792 1.00 0.00 H new ATOM 378 N CYS A 26 27.404 19.263 20.509 1.00 0.00 N ATOM 379 CA CYS A 26 26.683 20.041 21.511 1.00 0.00 C ATOM 380 C CYS A 26 26.730 19.372 22.904 1.00 0.00 C ATOM 381 O CYS A 26 26.874 18.150 23.024 1.00 0.00 O ATOM 382 CB CYS A 26 25.247 20.184 20.984 1.00 0.00 C ATOM 383 SG CYS A 26 24.069 21.133 21.979 1.00 0.00 S ATOM 0 H CYS A 26 26.798 18.598 20.029 1.00 0.00 H new ATOM 0 HA CYS A 26 27.143 21.019 21.655 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.297 20.644 19.997 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.839 19.182 20.849 1.00 0.00 H new ATOM 388 N LYS A 27 26.563 20.167 23.964 1.00 0.00 N ATOM 389 CA LYS A 27 26.357 19.738 25.356 1.00 0.00 C ATOM 390 C LYS A 27 25.338 20.679 26.007 1.00 0.00 C ATOM 391 O LYS A 27 25.503 21.897 25.952 1.00 0.00 O ATOM 392 CB LYS A 27 27.714 19.742 26.094 1.00 0.00 C ATOM 393 CG LYS A 27 27.702 19.160 27.521 1.00 0.00 C ATOM 394 CD LYS A 27 27.364 17.662 27.535 1.00 0.00 C ATOM 395 CE LYS A 27 27.563 17.019 28.912 1.00 0.00 C ATOM 396 NZ LYS A 27 27.285 15.561 28.869 1.00 0.00 N1+ ATOM 0 H LYS A 27 26.568 21.183 23.873 1.00 0.00 H new ATOM 0 HA LYS A 27 25.962 18.723 25.405 1.00 0.00 H new ATOM 0 HB2 LYS A 27 28.432 19.179 25.498 1.00 0.00 H new ATOM 0 HB3 LYS A 27 28.076 20.769 26.143 1.00 0.00 H new ATOM 0 HG2 LYS A 27 28.677 19.315 27.983 1.00 0.00 H new ATOM 0 HG3 LYS A 27 26.974 19.700 28.126 1.00 0.00 H new ATOM 0 HD2 LYS A 27 26.329 17.525 27.222 1.00 0.00 H new ATOM 0 HD3 LYS A 27 27.989 17.147 26.805 1.00 0.00 H new ATOM 0 HE2 LYS A 27 28.585 17.187 29.250 1.00 0.00 H new ATOM 0 HE3 LYS A 27 26.904 17.496 29.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 27.428 15.152 29.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 26.302 15.404 28.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 27.931 15.104 28.194 1.00 0.00 H new ATOM 410 N CYS A 28 24.272 20.137 26.590 1.00 0.00 N ATOM 411 CA CYS A 28 23.240 20.947 27.243 1.00 0.00 C ATOM 412 C CYS A 28 23.554 21.175 28.733 1.00 0.00 C ATOM 413 O CYS A 28 24.090 20.276 29.385 1.00 0.00 O ATOM 414 CB CYS A 28 21.862 20.313 27.035 1.00 0.00 C ATOM 415 SG CYS A 28 21.398 19.956 25.319 1.00 0.00 S ATOM 0 H CYS A 28 24.097 19.133 26.625 1.00 0.00 H new ATOM 0 HA CYS A 28 23.230 21.933 26.778 1.00 0.00 H new ATOM 0 HB2 CYS A 28 21.824 19.382 27.601 1.00 0.00 H new ATOM 0 HB3 CYS A 28 21.111 20.977 27.462 1.00 0.00 H new ATOM 420 N VAL A 29 23.205 22.342 29.298 1.00 0.00 N ATOM 421 CA VAL A 29 23.550 22.728 30.686 1.00 0.00 C ATOM 422 C VAL A 29 22.386 23.372 31.477 1.00 0.00 C ATOM 423 O VAL A 29 21.617 24.146 30.901 1.00 0.00 O ATOM 424 CB VAL A 29 24.814 23.613 30.750 1.00 0.00 C ATOM 425 CG1 VAL A 29 26.025 22.973 30.060 1.00 0.00 C ATOM 426 CG2 VAL A 29 24.583 25.008 30.164 1.00 0.00 C ATOM 0 H VAL A 29 22.670 23.055 28.803 1.00 0.00 H new ATOM 0 HA VAL A 29 23.766 21.783 31.185 1.00 0.00 H new ATOM 0 HB VAL A 29 25.033 23.709 31.814 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.883 23.641 30.137 1.00 0.00 H new ATOM 0 HG12 VAL A 29 26.259 22.024 30.542 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.795 22.798 29.009 1.00 0.00 H new ATOM 0 HG21 VAL A 29 25.503 25.589 30.234 1.00 0.00 H new ATOM 0 HG22 VAL A 29 24.288 24.919 29.118 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.793 25.511 30.722 1.00 0.00 H new ATOM 436 N PRO A 30 22.237 23.114 32.800 1.00 0.00 N ATOM 437 CA PRO A 30 21.084 23.541 33.626 1.00 0.00 C ATOM 438 C PRO A 30 21.139 24.977 34.204 1.00 0.00 C ATOM 439 O PRO A 30 20.463 25.273 35.197 1.00 0.00 O ATOM 440 CB PRO A 30 21.019 22.530 34.785 1.00 0.00 C ATOM 441 CG PRO A 30 21.980 21.411 34.406 1.00 0.00 C ATOM 442 CD PRO A 30 23.018 22.173 33.594 1.00 0.00 C ATOM 0 HA PRO A 30 20.207 23.561 32.980 1.00 0.00 H new ATOM 0 HB2 PRO A 30 21.310 22.994 35.727 1.00 0.00 H new ATOM 0 HB3 PRO A 30 20.006 22.149 34.917 1.00 0.00 H new ATOM 0 HG2 PRO A 30 22.415 20.929 35.281 1.00 0.00 H new ATOM 0 HG3 PRO A 30 21.493 20.631 33.822 1.00 0.00 H new ATOM 0 HD2 PRO A 30 23.727 22.691 34.241 1.00 0.00 H new ATOM 0 HD3 PRO A 30 23.597 21.502 32.959 1.00 0.00 H new ATOM 450 N TYR A 31 21.980 25.848 33.647 1.00 0.00 N ATOM 451 CA TYR A 31 22.365 27.151 34.229 1.00 0.00 C ATOM 452 C TYR A 31 21.210 28.152 34.434 1.00 0.00 C ATOM 453 O TYR A 31 20.626 28.642 33.439 1.00 0.00 O ATOM 454 CB TYR A 31 23.521 27.772 33.418 1.00 0.00 C ATOM 455 CG TYR A 31 24.831 27.001 33.276 1.00 0.00 C ATOM 456 CD1 TYR A 31 25.791 27.483 32.363 1.00 0.00 C ATOM 457 CD2 TYR A 31 25.133 25.852 34.042 1.00 0.00 C ATOM 458 CE1 TYR A 31 27.017 26.810 32.182 1.00 0.00 C ATOM 459 CE2 TYR A 31 26.354 25.171 33.855 1.00 0.00 C ATOM 460 CZ TYR A 31 27.295 25.636 32.910 1.00 0.00 C ATOM 461 OH TYR A 31 28.461 24.970 32.693 1.00 0.00 O ATOM 462 OXT TYR A 31 20.898 28.479 35.603 1.00 0.00 O1- ATOM 0 H TYR A 31 22.431 25.669 32.750 1.00 0.00 H new ATOM 0 HA TYR A 31 22.700 26.932 35.243 1.00 0.00 H new ATOM 0 HB2 TYR A 31 23.147 27.971 32.414 1.00 0.00 H new ATOM 0 HB3 TYR A 31 23.756 28.737 33.868 1.00 0.00 H new ATOM 0 HD1 TYR A 31 25.585 28.378 31.795 1.00 0.00 H new ATOM 0 HD2 TYR A 31 24.425 25.494 34.774 1.00 0.00 H new ATOM 0 HE1 TYR A 31 27.745 27.195 31.483 1.00 0.00 H new ATOM 0 HE2 TYR A 31 26.571 24.288 34.438 1.00 0.00 H new ATOM 0 HH TYR A 31 28.501 24.182 33.275 1.00 0.00 H new TER 472 TYR A 31