USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=4 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+ -108:sc= 0.043 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.751 K(o=0.75,f=-4.8!) USER MOD Single : A 11 SER OG : rot 92:sc= 1.25 USER MOD Single : A 14 SER OG : rot 70:sc= 1.22 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 159:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.503 24.164 15.178 1.00 0.00 N ATOM 2 CA ALA A 1 22.190 24.241 15.839 1.00 0.00 C ATOM 3 C ALA A 1 22.262 25.230 16.996 1.00 0.00 C ATOM 4 O ALA A 1 23.299 25.350 17.654 1.00 0.00 O ATOM 5 CB ALA A 1 21.698 22.860 16.280 1.00 0.00 C ATOM 0 H1 ALA A 1 23.453 24.634 14.251 1.00 0.00 H new ATOM 0 H2 ALA A 1 24.217 24.637 15.768 1.00 0.00 H new ATOM 0 H3 ALA A 1 23.768 23.167 15.047 1.00 0.00 H new ATOM 0 HA ALA A 1 21.452 24.606 15.124 1.00 0.00 H new ATOM 0 HB1 ALA A 1 20.726 22.957 16.764 1.00 0.00 H new ATOM 0 HB2 ALA A 1 21.606 22.211 15.409 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.411 22.427 16.982 1.00 0.00 H new ATOM 13 N PHE A 2 21.172 25.963 17.230 1.00 0.00 N ATOM 14 CA PHE A 2 21.148 27.124 18.123 1.00 0.00 C ATOM 15 C PHE A 2 21.138 26.789 19.623 1.00 0.00 C ATOM 16 O PHE A 2 20.625 25.762 20.078 1.00 0.00 O ATOM 17 CB PHE A 2 19.975 28.038 17.733 1.00 0.00 C ATOM 18 CG PHE A 2 20.032 28.518 16.291 1.00 0.00 C ATOM 19 CD1 PHE A 2 21.017 29.444 15.897 1.00 0.00 C ATOM 20 CD2 PHE A 2 19.128 28.014 15.335 1.00 0.00 C ATOM 21 CE1 PHE A 2 21.114 29.846 14.552 1.00 0.00 C ATOM 22 CE2 PHE A 2 19.224 28.417 13.992 1.00 0.00 C ATOM 23 CZ PHE A 2 20.222 29.328 13.600 1.00 0.00 C ATOM 0 H PHE A 2 20.269 25.765 16.799 1.00 0.00 H new ATOM 0 HA PHE A 2 22.094 27.647 17.981 1.00 0.00 H new ATOM 0 HB2 PHE A 2 19.039 27.502 17.892 1.00 0.00 H new ATOM 0 HB3 PHE A 2 19.964 28.904 18.395 1.00 0.00 H new ATOM 0 HD1 PHE A 2 21.700 29.847 16.630 1.00 0.00 H new ATOM 0 HD2 PHE A 2 18.360 27.317 15.635 1.00 0.00 H new ATOM 0 HE1 PHE A 2 21.874 30.552 14.252 1.00 0.00 H new ATOM 0 HE2 PHE A 2 18.531 28.027 13.261 1.00 0.00 H new ATOM 0 HZ PHE A 2 20.302 29.629 12.566 1.00 0.00 H new ATOM 33 N CYS A 3 21.692 27.714 20.401 1.00 0.00 N ATOM 34 CA CYS A 3 21.722 27.703 21.861 1.00 0.00 C ATOM 35 C CYS A 3 20.340 28.073 22.449 1.00 0.00 C ATOM 36 O CYS A 3 19.797 29.125 22.103 1.00 0.00 O ATOM 37 CB CYS A 3 22.844 28.681 22.236 1.00 0.00 C ATOM 38 SG CYS A 3 23.037 29.112 23.972 1.00 0.00 S ATOM 0 H CYS A 3 22.156 28.534 20.011 1.00 0.00 H new ATOM 0 HA CYS A 3 21.926 26.717 22.279 1.00 0.00 H new ATOM 0 HB2 CYS A 3 23.787 28.258 21.889 1.00 0.00 H new ATOM 0 HB3 CYS A 3 22.684 29.604 21.678 1.00 0.00 H new ATOM 43 N ASN A 4 19.755 27.229 23.316 1.00 0.00 N ATOM 44 CA ASN A 4 18.456 27.515 23.950 1.00 0.00 C ATOM 45 C ASN A 4 18.621 28.564 25.055 1.00 0.00 C ATOM 46 O ASN A 4 19.083 28.255 26.162 1.00 0.00 O ATOM 47 CB ASN A 4 17.773 26.246 24.500 1.00 0.00 C ATOM 48 CG ASN A 4 16.321 26.514 24.863 1.00 0.00 C ATOM 49 OD1 ASN A 4 16.006 27.017 25.931 1.00 0.00 O ATOM 50 ND2 ASN A 4 15.390 26.189 24.000 1.00 0.00 N ATOM 0 H ASN A 4 20.164 26.337 23.595 1.00 0.00 H new ATOM 0 HA ASN A 4 17.801 27.913 23.175 1.00 0.00 H new ATOM 0 HB2 ASN A 4 17.823 25.451 23.756 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.311 25.893 25.380 1.00 0.00 H new ATOM 0 HD21 ASN A 4 14.408 26.356 24.221 1.00 0.00 H new ATOM 0 HD22 ASN A 4 15.647 25.769 23.107 1.00 0.00 H new ATOM 57 N LEU A 5 18.216 29.798 24.755 1.00 0.00 N ATOM 58 CA LEU A 5 18.346 30.929 25.659 1.00 0.00 C ATOM 59 C LEU A 5 17.495 30.754 26.925 1.00 0.00 C ATOM 60 O LEU A 5 17.981 31.043 28.016 1.00 0.00 O ATOM 61 CB LEU A 5 17.975 32.200 24.874 1.00 0.00 C ATOM 62 CG LEU A 5 18.122 33.497 25.685 1.00 0.00 C ATOM 63 CD1 LEU A 5 19.586 33.806 25.995 1.00 0.00 C ATOM 64 CD2 LEU A 5 17.532 34.665 24.901 1.00 0.00 C ATOM 0 H LEU A 5 17.783 30.038 23.863 1.00 0.00 H new ATOM 0 HA LEU A 5 19.373 31.006 26.016 1.00 0.00 H new ATOM 0 HB2 LEU A 5 18.605 32.264 23.987 1.00 0.00 H new ATOM 0 HB3 LEU A 5 16.945 32.114 24.528 1.00 0.00 H new ATOM 0 HG LEU A 5 17.589 33.358 26.625 1.00 0.00 H new ATOM 0 HD11 LEU A 5 19.649 34.730 26.569 1.00 0.00 H new ATOM 0 HD12 LEU A 5 20.016 32.989 26.574 1.00 0.00 H new ATOM 0 HD13 LEU A 5 20.139 33.920 25.063 1.00 0.00 H new ATOM 0 HD21 LEU A 5 17.638 35.582 25.480 1.00 0.00 H new ATOM 0 HD22 LEU A 5 18.060 34.771 23.953 1.00 0.00 H new ATOM 0 HD23 LEU A 5 16.476 34.478 24.709 1.00 0.00 H new ATOM 76 N ARG A 6 16.263 30.239 26.815 1.00 0.00 N ATOM 77 CA ARG A 6 15.348 30.116 27.959 1.00 0.00 C ATOM 78 C ARG A 6 15.860 29.133 29.011 1.00 0.00 C ATOM 79 O ARG A 6 15.841 29.477 30.191 1.00 0.00 O ATOM 80 CB ARG A 6 13.940 29.753 27.473 1.00 0.00 C ATOM 81 CG ARG A 6 12.891 29.862 28.595 1.00 0.00 C ATOM 82 CD ARG A 6 11.464 29.621 28.086 1.00 0.00 C ATOM 83 NE ARG A 6 11.320 28.280 27.493 1.00 0.00 N ATOM 84 CZ ARG A 6 10.368 27.393 27.703 1.00 0.00 C ATOM 85 NH1 ARG A 6 9.332 27.608 28.456 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 10.450 26.220 27.154 1.00 0.00 N ATOM 0 H ARG A 6 15.874 29.898 25.936 1.00 0.00 H new ATOM 0 HA ARG A 6 15.300 31.086 28.454 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.660 30.412 26.651 1.00 0.00 H new ATOM 0 HB3 ARG A 6 13.944 28.737 27.079 1.00 0.00 H new ATOM 0 HG2 ARG A 6 13.122 29.138 29.377 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.950 30.851 29.049 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.759 29.733 28.910 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.209 30.377 27.344 1.00 0.00 H new ATOM 0 HE ARG A 6 12.050 28.003 26.837 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.221 28.506 28.926 1.00 0.00 H new ATOM 0 HH12 ARG A 6 8.630 26.878 28.578 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.248 25.988 26.563 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.716 25.530 27.313 1.00 0.00 H new ATOM 100 N ARG A 7 16.393 27.958 28.628 1.00 0.00 N ATOM 101 CA ARG A 7 16.969 27.018 29.620 1.00 0.00 C ATOM 102 C ARG A 7 18.126 27.664 30.396 1.00 0.00 C ATOM 103 O ARG A 7 18.263 27.441 31.600 1.00 0.00 O ATOM 104 CB ARG A 7 17.421 25.720 28.934 1.00 0.00 C ATOM 105 CG ARG A 7 16.256 24.855 28.422 1.00 0.00 C ATOM 106 CD ARG A 7 16.788 23.777 27.471 1.00 0.00 C ATOM 107 NE ARG A 7 15.752 23.210 26.584 1.00 0.00 N ATOM 108 CZ ARG A 7 15.973 22.715 25.375 1.00 0.00 C ATOM 109 NH1 ARG A 7 17.167 22.615 24.864 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 14.986 22.314 24.634 1.00 0.00 N ATOM 0 H ARG A 7 16.439 27.637 27.661 1.00 0.00 H new ATOM 0 HA ARG A 7 16.190 26.770 30.341 1.00 0.00 H new ATOM 0 HB2 ARG A 7 18.072 25.970 28.096 1.00 0.00 H new ATOM 0 HB3 ARG A 7 18.015 25.135 29.637 1.00 0.00 H new ATOM 0 HG2 ARG A 7 15.740 24.389 29.262 1.00 0.00 H new ATOM 0 HG3 ARG A 7 15.526 25.480 27.907 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.584 24.203 26.860 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.232 22.973 28.058 1.00 0.00 H new ATOM 0 HE ARG A 7 14.792 23.199 26.929 1.00 0.00 H new ATOM 0 HH11 ARG A 7 17.978 22.924 25.399 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.291 22.227 23.929 1.00 0.00 H new ATOM 0 HH21 ARG A 7 14.029 22.378 24.981 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.167 21.935 23.705 1.00 0.00 H new ATOM 124 N CYS A 8 18.921 28.513 29.745 1.00 0.00 N ATOM 125 CA CYS A 8 20.000 29.264 30.343 1.00 0.00 C ATOM 126 C CYS A 8 19.530 30.466 31.182 1.00 0.00 C ATOM 127 O CYS A 8 20.077 30.698 32.256 1.00 0.00 O ATOM 128 CB CYS A 8 20.884 29.662 29.172 1.00 0.00 C ATOM 129 SG CYS A 8 21.733 28.236 28.463 1.00 0.00 S ATOM 0 H CYS A 8 18.818 28.696 28.747 1.00 0.00 H new ATOM 0 HA CYS A 8 20.540 28.665 31.076 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.277 30.143 28.405 1.00 0.00 H new ATOM 0 HB3 CYS A 8 21.619 30.396 29.503 1.00 0.00 H new ATOM 134 N GLU A 9 18.480 31.189 30.773 1.00 0.00 N ATOM 135 CA GLU A 9 17.850 32.225 31.596 1.00 0.00 C ATOM 136 C GLU A 9 17.341 31.648 32.924 1.00 0.00 C ATOM 137 O GLU A 9 17.665 32.190 33.974 1.00 0.00 O ATOM 138 CB GLU A 9 16.693 32.911 30.846 1.00 0.00 C ATOM 139 CG GLU A 9 17.133 33.968 29.822 1.00 0.00 C ATOM 140 CD GLU A 9 15.948 34.783 29.272 1.00 0.00 C ATOM 141 OE1 GLU A 9 14.820 34.248 29.135 1.00 0.00 O ATOM 142 OE2 GLU A 9 16.124 36.000 29.003 1.00 0.00 O1- ATOM 0 H GLU A 9 18.043 31.070 29.859 1.00 0.00 H new ATOM 0 HA GLU A 9 18.615 32.971 31.811 1.00 0.00 H new ATOM 0 HB2 GLU A 9 16.107 32.148 30.333 1.00 0.00 H new ATOM 0 HB3 GLU A 9 16.034 33.382 31.575 1.00 0.00 H new ATOM 0 HG2 GLU A 9 17.850 34.644 30.287 1.00 0.00 H new ATOM 0 HG3 GLU A 9 17.647 33.477 28.996 1.00 0.00 H new ATOM 149 N LEU A 10 16.609 30.529 32.916 1.00 0.00 N ATOM 150 CA LEU A 10 16.143 29.856 34.146 1.00 0.00 C ATOM 151 C LEU A 10 17.318 29.378 35.013 1.00 0.00 C ATOM 152 O LEU A 10 17.318 29.545 36.237 1.00 0.00 O ATOM 153 CB LEU A 10 15.251 28.656 33.771 1.00 0.00 C ATOM 154 CG LEU A 10 14.016 29.029 32.936 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.364 27.778 32.352 1.00 0.00 C ATOM 156 CD2 LEU A 10 12.974 29.790 33.751 1.00 0.00 C ATOM 0 H LEU A 10 16.319 30.059 32.058 1.00 0.00 H new ATOM 0 HA LEU A 10 15.572 30.578 34.729 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.848 27.933 33.215 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.922 28.162 34.685 1.00 0.00 H new ATOM 0 HG LEU A 10 14.369 29.679 32.135 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.491 28.063 31.764 1.00 0.00 H new ATOM 0 HD12 LEU A 10 14.079 27.260 31.713 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.056 27.117 33.162 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.121 30.031 33.117 1.00 0.00 H new ATOM 0 HD22 LEU A 10 12.643 29.172 34.586 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.413 30.711 34.134 1.00 0.00 H new ATOM 168 N SER A 11 18.348 28.830 34.368 1.00 0.00 N ATOM 169 CA SER A 11 19.579 28.385 35.038 1.00 0.00 C ATOM 170 C SER A 11 20.324 29.534 35.735 1.00 0.00 C ATOM 171 O SER A 11 20.797 29.354 36.857 1.00 0.00 O ATOM 172 CB SER A 11 20.511 27.669 34.051 1.00 0.00 C ATOM 173 OG SER A 11 19.872 26.516 33.528 1.00 0.00 O ATOM 0 H SER A 11 18.356 28.680 33.359 1.00 0.00 H new ATOM 0 HA SER A 11 19.272 27.683 35.814 1.00 0.00 H new ATOM 0 HB2 SER A 11 20.782 28.344 33.239 1.00 0.00 H new ATOM 0 HB3 SER A 11 21.436 27.386 34.552 1.00 0.00 H new ATOM 0 HG SER A 11 19.411 26.747 32.695 1.00 0.00 H new ATOM 179 N CYS A 12 20.387 30.728 35.136 1.00 0.00 N ATOM 180 CA CYS A 12 21.010 31.904 35.754 1.00 0.00 C ATOM 181 C CYS A 12 20.084 32.617 36.767 1.00 0.00 C ATOM 182 O CYS A 12 20.545 32.989 37.846 1.00 0.00 O ATOM 183 CB CYS A 12 21.513 32.847 34.656 1.00 0.00 C ATOM 184 SG CYS A 12 22.722 32.126 33.506 1.00 0.00 S ATOM 0 H CYS A 12 20.007 30.907 34.207 1.00 0.00 H new ATOM 0 HA CYS A 12 21.861 31.567 36.345 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.656 33.200 34.082 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.962 33.721 35.128 1.00 0.00 H new ATOM 189 N ARG A 13 18.770 32.735 36.513 1.00 0.00 N ATOM 190 CA ARG A 13 17.780 33.280 37.469 1.00 0.00 C ATOM 191 C ARG A 13 17.635 32.442 38.740 1.00 0.00 C ATOM 192 O ARG A 13 17.273 32.987 39.785 1.00 0.00 O ATOM 193 CB ARG A 13 16.411 33.433 36.784 1.00 0.00 C ATOM 194 CG ARG A 13 16.328 34.565 35.745 1.00 0.00 C ATOM 195 CD ARG A 13 16.702 35.965 36.246 1.00 0.00 C ATOM 196 NE ARG A 13 15.876 36.402 37.384 1.00 0.00 N ATOM 197 CZ ARG A 13 14.813 37.182 37.340 1.00 0.00 C ATOM 198 NH1 ARG A 13 14.206 37.512 36.239 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 14.331 37.655 38.447 1.00 0.00 N ATOM 0 H ARG A 13 18.355 32.451 35.625 1.00 0.00 H new ATOM 0 HA ARG A 13 18.157 34.255 37.779 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.159 32.492 36.295 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.655 33.607 37.550 1.00 0.00 H new ATOM 0 HG2 ARG A 13 16.981 34.313 34.909 1.00 0.00 H new ATOM 0 HG3 ARG A 13 15.311 34.600 35.355 1.00 0.00 H new ATOM 0 HD2 ARG A 13 17.751 35.972 36.540 1.00 0.00 H new ATOM 0 HD3 ARG A 13 16.595 36.679 35.429 1.00 0.00 H new ATOM 0 HE ARG A 13 16.156 36.065 38.305 1.00 0.00 H new ATOM 0 HH11 ARG A 13 14.548 37.163 35.344 1.00 0.00 H new ATOM 0 HH12 ARG A 13 13.387 38.120 36.270 1.00 0.00 H new ATOM 0 HH21 ARG A 13 14.773 37.423 39.336 1.00 0.00 H new ATOM 0 HH22 ARG A 13 13.510 38.259 38.428 1.00 0.00 H new ATOM 213 N SER A 14 17.997 31.158 38.682 1.00 0.00 N ATOM 214 CA SER A 14 18.137 30.304 39.868 1.00 0.00 C ATOM 215 C SER A 14 19.208 30.849 40.828 1.00 0.00 C ATOM 216 O SER A 14 19.036 30.768 42.045 1.00 0.00 O ATOM 217 CB SER A 14 18.509 28.869 39.467 1.00 0.00 C ATOM 218 OG SER A 14 17.537 28.273 38.619 1.00 0.00 O ATOM 0 H SER A 14 18.203 30.677 37.806 1.00 0.00 H new ATOM 0 HA SER A 14 17.173 30.302 40.377 1.00 0.00 H new ATOM 0 HB2 SER A 14 19.474 28.875 38.960 1.00 0.00 H new ATOM 0 HB3 SER A 14 18.624 28.262 40.365 1.00 0.00 H new ATOM 0 HG SER A 14 17.560 28.706 37.740 1.00 0.00 H new ATOM 224 N LEU A 15 20.282 31.438 40.284 1.00 0.00 N ATOM 225 CA LEU A 15 21.367 32.098 41.022 1.00 0.00 C ATOM 226 C LEU A 15 21.053 33.579 41.318 1.00 0.00 C ATOM 227 O LEU A 15 21.421 34.084 42.378 1.00 0.00 O ATOM 228 CB LEU A 15 22.690 31.983 40.232 1.00 0.00 C ATOM 229 CG LEU A 15 22.996 30.605 39.613 1.00 0.00 C ATOM 230 CD1 LEU A 15 24.350 30.642 38.905 1.00 0.00 C ATOM 231 CD2 LEU A 15 23.009 29.479 40.647 1.00 0.00 C ATOM 0 H LEU A 15 20.424 31.469 39.274 1.00 0.00 H new ATOM 0 HA LEU A 15 21.467 31.589 41.981 1.00 0.00 H new ATOM 0 HB2 LEU A 15 22.676 32.723 39.431 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.511 32.249 40.898 1.00 0.00 H new ATOM 0 HG LEU A 15 22.194 30.396 38.905 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.560 29.665 38.470 1.00 0.00 H new ATOM 0 HD12 LEU A 15 24.327 31.393 38.116 1.00 0.00 H new ATOM 0 HD13 LEU A 15 25.130 30.894 39.624 1.00 0.00 H new ATOM 0 HD21 LEU A 15 23.230 28.533 40.152 1.00 0.00 H new ATOM 0 HD22 LEU A 15 23.773 29.683 41.397 1.00 0.00 H new ATOM 0 HD23 LEU A 15 22.034 29.417 41.130 1.00 0.00 H new ATOM 243 N GLY A 16 20.349 34.257 40.403 1.00 0.00 N ATOM 244 CA GLY A 16 19.792 35.604 40.582 1.00 0.00 C ATOM 245 C GLY A 16 19.940 36.565 39.390 1.00 0.00 C ATOM 246 O GLY A 16 19.387 37.666 39.437 1.00 0.00 O ATOM 0 H GLY A 16 20.144 33.868 39.483 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.731 35.508 40.815 1.00 0.00 H new ATOM 0 HA3 GLY A 16 20.269 36.059 41.450 1.00 0.00 H new ATOM 250 N LEU A 17 20.647 36.181 38.322 1.00 0.00 N ATOM 251 CA LEU A 17 21.039 37.065 37.207 1.00 0.00 C ATOM 252 C LEU A 17 20.635 36.524 35.820 1.00 0.00 C ATOM 253 O LEU A 17 20.089 35.426 35.707 1.00 0.00 O ATOM 254 CB LEU A 17 22.538 37.413 37.333 1.00 0.00 C ATOM 255 CG LEU A 17 23.567 36.353 36.890 1.00 0.00 C ATOM 256 CD1 LEU A 17 24.974 36.908 37.109 1.00 0.00 C ATOM 257 CD2 LEU A 17 23.463 35.038 37.665 1.00 0.00 C ATOM 0 H LEU A 17 20.974 35.222 38.201 1.00 0.00 H new ATOM 0 HA LEU A 17 20.471 37.992 37.286 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.721 38.318 36.754 1.00 0.00 H new ATOM 0 HB3 LEU A 17 22.738 37.657 38.376 1.00 0.00 H new ATOM 0 HG LEU A 17 23.359 36.139 35.841 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.710 36.166 36.799 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.103 37.816 36.519 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.114 37.138 38.165 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.217 34.340 37.300 1.00 0.00 H new ATOM 0 HD22 LEU A 17 23.627 35.227 38.726 1.00 0.00 H new ATOM 0 HD23 LEU A 17 22.471 34.609 37.522 1.00 0.00 H new ATOM 269 N LEU A 18 20.847 37.312 34.760 1.00 0.00 N ATOM 270 CA LEU A 18 20.495 36.938 33.388 1.00 0.00 C ATOM 271 C LEU A 18 21.427 35.865 32.807 1.00 0.00 C ATOM 272 O LEU A 18 22.546 35.652 33.273 1.00 0.00 O ATOM 273 CB LEU A 18 20.520 38.175 32.476 1.00 0.00 C ATOM 274 CG LEU A 18 19.477 39.238 32.839 1.00 0.00 C ATOM 275 CD1 LEU A 18 19.835 40.540 32.130 1.00 0.00 C ATOM 276 CD2 LEU A 18 18.062 38.825 32.431 1.00 0.00 C ATOM 0 H LEU A 18 21.272 38.236 34.833 1.00 0.00 H new ATOM 0 HA LEU A 18 19.490 36.518 33.429 1.00 0.00 H new ATOM 0 HB2 LEU A 18 21.512 38.625 32.518 1.00 0.00 H new ATOM 0 HB3 LEU A 18 20.357 37.858 31.446 1.00 0.00 H new ATOM 0 HG LEU A 18 19.488 39.361 33.922 1.00 0.00 H new ATOM 0 HD11 LEU A 18 19.100 41.305 32.380 1.00 0.00 H new ATOM 0 HD12 LEU A 18 20.824 40.869 32.450 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.838 40.378 31.052 1.00 0.00 H new ATOM 0 HD21 LEU A 18 17.359 39.610 32.709 1.00 0.00 H new ATOM 0 HD22 LEU A 18 18.025 38.670 31.353 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.792 37.900 32.940 1.00 0.00 H new ATOM 288 N GLY A 19 20.958 35.219 31.738 1.00 0.00 N ATOM 289 CA GLY A 19 21.733 34.278 30.919 1.00 0.00 C ATOM 290 C GLY A 19 21.700 34.670 29.447 1.00 0.00 C ATOM 291 O GLY A 19 20.621 34.961 28.929 1.00 0.00 O ATOM 0 H GLY A 19 20.001 35.338 31.406 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.765 34.253 31.268 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.332 33.272 31.039 1.00 0.00 H new ATOM 295 N LYS A 20 22.869 34.714 28.796 1.00 0.00 N ATOM 296 CA LYS A 20 23.051 34.991 27.358 1.00 0.00 C ATOM 297 C LYS A 20 23.784 33.856 26.639 1.00 0.00 C ATOM 298 O LYS A 20 24.735 33.298 27.178 1.00 0.00 O ATOM 299 CB LYS A 20 23.819 36.316 27.176 1.00 0.00 C ATOM 300 CG LYS A 20 23.181 37.533 27.863 1.00 0.00 C ATOM 301 CD LYS A 20 21.815 37.942 27.294 1.00 0.00 C ATOM 302 CE LYS A 20 21.205 38.972 28.247 1.00 0.00 C ATOM 303 NZ LYS A 20 19.845 39.366 27.819 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.755 34.551 29.274 1.00 0.00 H new ATOM 0 HA LYS A 20 22.061 35.072 26.909 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.831 36.189 27.561 1.00 0.00 H new ATOM 0 HB3 LYS A 20 23.908 36.524 26.110 1.00 0.00 H new ATOM 0 HG2 LYS A 20 23.068 37.317 28.925 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.863 38.379 27.781 1.00 0.00 H new ATOM 0 HD2 LYS A 20 21.927 38.364 26.295 1.00 0.00 H new ATOM 0 HD3 LYS A 20 21.163 37.073 27.201 1.00 0.00 H new ATOM 0 HE2 LYS A 20 21.165 38.558 29.255 1.00 0.00 H new ATOM 0 HE3 LYS A 20 21.844 39.854 28.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 19.460 40.065 28.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 19.888 39.783 26.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 19.230 38.528 27.803 1.00 0.00 H new ATOM 317 N CYS A 21 23.381 33.563 25.406 1.00 0.00 N ATOM 318 CA CYS A 21 24.072 32.659 24.484 1.00 0.00 C ATOM 319 C CYS A 21 25.208 33.391 23.732 1.00 0.00 C ATOM 320 O CYS A 21 25.006 33.871 22.614 1.00 0.00 O ATOM 321 CB CYS A 21 23.032 32.093 23.503 1.00 0.00 C ATOM 322 SG CYS A 21 21.933 30.816 24.176 1.00 0.00 S ATOM 0 H CYS A 21 22.533 33.962 25.004 1.00 0.00 H new ATOM 0 HA CYS A 21 24.538 31.846 25.041 1.00 0.00 H new ATOM 0 HB2 CYS A 21 22.420 32.917 23.135 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.558 31.678 22.643 1.00 0.00 H new ATOM 327 N ILE A 22 26.385 33.529 24.347 1.00 0.00 N ATOM 328 CA ILE A 22 27.520 34.284 23.781 1.00 0.00 C ATOM 329 C ILE A 22 28.388 33.344 22.943 1.00 0.00 C ATOM 330 O ILE A 22 28.972 32.398 23.477 1.00 0.00 O ATOM 331 CB ILE A 22 28.320 35.008 24.892 1.00 0.00 C ATOM 332 CG1 ILE A 22 27.403 36.021 25.626 1.00 0.00 C ATOM 333 CG2 ILE A 22 29.552 35.719 24.297 1.00 0.00 C ATOM 334 CD1 ILE A 22 28.063 36.759 26.800 1.00 0.00 C ATOM 0 H ILE A 22 26.585 33.119 25.259 1.00 0.00 H new ATOM 0 HA ILE A 22 27.145 35.068 23.123 1.00 0.00 H new ATOM 0 HB ILE A 22 28.673 34.269 25.612 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.050 36.758 24.905 1.00 0.00 H new ATOM 0 HG13 ILE A 22 26.525 35.492 25.996 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.101 36.222 25.093 1.00 0.00 H new ATOM 0 HG22 ILE A 22 30.199 34.985 23.817 1.00 0.00 H new ATOM 0 HG23 ILE A 22 29.227 36.453 23.560 1.00 0.00 H new ATOM 0 HD11 ILE A 22 27.344 37.444 27.249 1.00 0.00 H new ATOM 0 HD12 ILE A 22 28.390 36.036 27.547 1.00 0.00 H new ATOM 0 HD13 ILE A 22 28.924 37.322 26.438 1.00 0.00 H new ATOM 346 N GLY A 23 28.469 33.579 21.630 1.00 0.00 N ATOM 347 CA GLY A 23 29.199 32.703 20.703 1.00 0.00 C ATOM 348 C GLY A 23 28.702 31.255 20.751 1.00 0.00 C ATOM 349 O GLY A 23 29.488 30.332 20.964 1.00 0.00 O ATOM 0 H GLY A 23 28.031 34.381 21.178 1.00 0.00 H new ATOM 0 HA2 GLY A 23 29.095 33.086 19.688 1.00 0.00 H new ATOM 0 HA3 GLY A 23 30.261 32.727 20.945 1.00 0.00 H new ATOM 353 N GLU A 24 27.383 31.064 20.638 1.00 0.00 N ATOM 354 CA GLU A 24 26.684 29.768 20.700 1.00 0.00 C ATOM 355 C GLU A 24 26.931 28.922 21.971 1.00 0.00 C ATOM 356 O GLU A 24 26.795 27.694 21.936 1.00 0.00 O ATOM 357 CB GLU A 24 26.901 28.971 19.399 1.00 0.00 C ATOM 358 CG GLU A 24 26.525 29.758 18.136 1.00 0.00 C ATOM 359 CD GLU A 24 25.063 30.207 18.120 1.00 0.00 C ATOM 360 OE1 GLU A 24 24.148 29.380 18.327 1.00 0.00 O ATOM 361 OE2 GLU A 24 24.797 31.401 17.853 1.00 0.00 O1- ATOM 0 H GLU A 24 26.740 31.843 20.494 1.00 0.00 H new ATOM 0 HA GLU A 24 25.627 30.020 20.788 1.00 0.00 H new ATOM 0 HB2 GLU A 24 27.947 28.672 19.334 1.00 0.00 H new ATOM 0 HB3 GLU A 24 26.310 28.056 19.438 1.00 0.00 H new ATOM 0 HG2 GLU A 24 27.169 30.634 18.056 1.00 0.00 H new ATOM 0 HG3 GLU A 24 26.718 29.140 17.259 1.00 0.00 H new ATOM 368 N GLU A 25 27.254 29.542 23.112 1.00 0.00 N ATOM 369 CA GLU A 25 27.316 28.861 24.415 1.00 0.00 C ATOM 370 C GLU A 25 26.930 29.791 25.579 1.00 0.00 C ATOM 371 O GLU A 25 27.214 30.990 25.555 1.00 0.00 O ATOM 372 CB GLU A 25 28.709 28.231 24.607 1.00 0.00 C ATOM 373 CG GLU A 25 28.822 27.255 25.786 1.00 0.00 C ATOM 374 CD GLU A 25 27.784 26.137 25.708 1.00 0.00 C ATOM 375 OE1 GLU A 25 26.631 26.361 26.142 1.00 0.00 O ATOM 376 OE2 GLU A 25 28.092 25.030 25.204 1.00 0.00 O1- ATOM 0 H GLU A 25 27.481 30.535 23.160 1.00 0.00 H new ATOM 0 HA GLU A 25 26.574 28.062 24.421 1.00 0.00 H new ATOM 0 HB2 GLU A 25 28.983 27.705 23.692 1.00 0.00 H new ATOM 0 HB3 GLU A 25 29.437 29.030 24.745 1.00 0.00 H new ATOM 0 HG2 GLU A 25 29.822 26.821 25.802 1.00 0.00 H new ATOM 0 HG3 GLU A 25 28.697 27.801 26.721 1.00 0.00 H new ATOM 383 N CYS A 26 26.254 29.266 26.602 1.00 0.00 N ATOM 384 CA CYS A 26 25.656 30.094 27.654 1.00 0.00 C ATOM 385 C CYS A 26 26.648 30.631 28.694 1.00 0.00 C ATOM 386 O CYS A 26 27.477 29.892 29.230 1.00 0.00 O ATOM 387 CB CYS A 26 24.521 29.342 28.347 1.00 0.00 C ATOM 388 SG CYS A 26 23.118 29.052 27.253 1.00 0.00 S ATOM 0 H CYS A 26 26.106 28.264 26.726 1.00 0.00 H new ATOM 0 HA CYS A 26 25.269 30.973 27.139 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.894 28.386 28.716 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.189 29.911 29.215 1.00 0.00 H new ATOM 393 N ALA A 27 26.472 31.902 29.059 1.00 0.00 N ATOM 394 CA ALA A 27 27.141 32.567 30.174 1.00 0.00 C ATOM 395 C ALA A 27 26.128 33.381 31.002 1.00 0.00 C ATOM 396 O ALA A 27 25.264 34.068 30.442 1.00 0.00 O ATOM 397 CB ALA A 27 28.277 33.441 29.628 1.00 0.00 C ATOM 0 H ALA A 27 25.831 32.521 28.563 1.00 0.00 H new ATOM 0 HA ALA A 27 27.573 31.825 30.846 1.00 0.00 H new ATOM 0 HB1 ALA A 27 28.781 33.941 30.455 1.00 0.00 H new ATOM 0 HB2 ALA A 27 28.991 32.816 29.092 1.00 0.00 H new ATOM 0 HB3 ALA A 27 27.867 34.188 28.948 1.00 0.00 H new ATOM 403 N CYS A 28 26.233 33.323 32.333 1.00 0.00 N ATOM 404 CA CYS A 28 25.451 34.174 33.226 1.00 0.00 C ATOM 405 C CYS A 28 26.095 35.565 33.354 1.00 0.00 C ATOM 406 O CYS A 28 27.319 35.688 33.498 1.00 0.00 O ATOM 407 CB CYS A 28 25.247 33.504 34.590 1.00 0.00 C ATOM 408 SG CYS A 28 24.446 31.873 34.571 1.00 0.00 S ATOM 0 H CYS A 28 26.863 32.684 32.818 1.00 0.00 H new ATOM 0 HA CYS A 28 24.462 34.313 32.790 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.220 33.402 35.071 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.652 34.171 35.214 1.00 0.00 H new ATOM 413 N VAL A 29 25.268 36.609 33.318 1.00 0.00 N ATOM 414 CA VAL A 29 25.685 38.022 33.286 1.00 0.00 C ATOM 415 C VAL A 29 24.758 38.912 34.132 1.00 0.00 C ATOM 416 O VAL A 29 23.562 38.625 34.241 1.00 0.00 O ATOM 417 CB VAL A 29 25.772 38.575 31.844 1.00 0.00 C ATOM 418 CG1 VAL A 29 26.788 37.810 30.987 1.00 0.00 C ATOM 419 CG2 VAL A 29 24.425 38.592 31.113 1.00 0.00 C ATOM 0 H VAL A 29 24.254 36.497 33.310 1.00 0.00 H new ATOM 0 HA VAL A 29 26.684 38.050 33.721 1.00 0.00 H new ATOM 0 HB VAL A 29 26.104 39.605 31.970 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.812 38.236 29.984 1.00 0.00 H new ATOM 0 HG12 VAL A 29 27.777 37.889 31.438 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.498 36.761 30.929 1.00 0.00 H new ATOM 0 HG21 VAL A 29 24.561 38.992 30.108 1.00 0.00 H new ATOM 0 HG22 VAL A 29 24.033 37.577 31.050 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.722 39.219 31.661 1.00 0.00 H new ATOM 429 N PRO A 30 25.277 39.995 34.739 1.00 0.00 N ATOM 430 CA PRO A 30 24.466 40.965 35.472 1.00 0.00 C ATOM 431 C PRO A 30 23.563 41.792 34.544 1.00 0.00 C ATOM 432 O PRO A 30 23.756 41.834 33.321 1.00 0.00 O ATOM 433 CB PRO A 30 25.470 41.839 36.228 1.00 0.00 C ATOM 434 CG PRO A 30 26.713 41.796 35.346 1.00 0.00 C ATOM 435 CD PRO A 30 26.680 40.386 34.770 1.00 0.00 C ATOM 0 HA PRO A 30 23.773 40.470 36.152 1.00 0.00 H new ATOM 0 HB2 PRO A 30 25.102 42.857 36.353 1.00 0.00 H new ATOM 0 HB3 PRO A 30 25.672 41.448 37.225 1.00 0.00 H new ATOM 0 HG2 PRO A 30 26.677 42.553 34.562 1.00 0.00 H new ATOM 0 HG3 PRO A 30 27.622 41.975 35.921 1.00 0.00 H new ATOM 0 HD2 PRO A 30 27.113 40.363 33.770 1.00 0.00 H new ATOM 0 HD3 PRO A 30 27.262 39.700 35.385 1.00 0.00 H new ATOM 443 N TYR A 31 22.574 42.465 35.138 1.00 0.00 N ATOM 444 CA TYR A 31 21.580 43.306 34.454 1.00 0.00 C ATOM 445 C TYR A 31 22.208 44.517 33.754 1.00 0.00 C ATOM 446 O TYR A 31 21.999 44.649 32.525 1.00 0.00 O ATOM 447 CB TYR A 31 20.465 43.677 35.450 1.00 0.00 C ATOM 448 CG TYR A 31 19.748 42.471 36.041 1.00 0.00 C ATOM 449 CD1 TYR A 31 18.643 41.910 35.371 1.00 0.00 C ATOM 450 CD2 TYR A 31 20.208 41.882 37.237 1.00 0.00 C ATOM 451 CE1 TYR A 31 18.017 40.752 35.875 1.00 0.00 C ATOM 452 CE2 TYR A 31 19.595 40.716 37.735 1.00 0.00 C ATOM 453 CZ TYR A 31 18.504 40.142 37.051 1.00 0.00 C ATOM 454 OH TYR A 31 17.936 38.995 37.508 1.00 0.00 O ATOM 455 OXT TYR A 31 22.948 45.300 34.396 1.00 0.00 O1- ATOM 0 H TYR A 31 22.436 42.440 36.148 1.00 0.00 H new ATOM 0 HA TYR A 31 21.131 42.736 33.640 1.00 0.00 H new ATOM 0 HB2 TYR A 31 20.895 44.266 36.260 1.00 0.00 H new ATOM 0 HB3 TYR A 31 19.736 44.311 34.946 1.00 0.00 H new ATOM 0 HD1 TYR A 31 18.274 42.370 34.466 1.00 0.00 H new ATOM 0 HD2 TYR A 31 21.033 42.327 37.773 1.00 0.00 H new ATOM 0 HE1 TYR A 31 17.165 40.332 35.361 1.00 0.00 H new ATOM 0 HE2 TYR A 31 19.962 40.260 38.643 1.00 0.00 H new ATOM 0 HH TYR A 31 18.564 38.533 38.101 1.00 0.00 H new TER 465 TYR A 31