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+ -107:sc= 0.0723 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.156 K(o=-0.16,f=-3.2!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 26.016 20.180 22.544 1.00 0.00 N ATOM 2 CA ALA A 1 24.780 20.916 22.221 1.00 0.00 C ATOM 3 C ALA A 1 24.997 22.417 22.403 1.00 0.00 C ATOM 4 O ALA A 1 25.844 22.829 23.197 1.00 0.00 O ATOM 5 CB ALA A 1 23.600 20.421 23.063 1.00 0.00 C ATOM 0 H1 ALA A 1 26.450 19.828 21.667 1.00 0.00 H new ATOM 0 H2 ALA A 1 26.682 20.815 23.029 1.00 0.00 H new ATOM 0 H3 ALA A 1 25.790 19.377 23.165 1.00 0.00 H new ATOM 0 HA ALA A 1 24.533 20.727 21.176 1.00 0.00 H new ATOM 0 HB1 ALA A 1 22.704 20.984 22.801 1.00 0.00 H new ATOM 0 HB2 ALA A 1 23.433 19.362 22.868 1.00 0.00 H new ATOM 0 HB3 ALA A 1 23.822 20.565 24.120 1.00 0.00 H new ATOM 13 N PHE A 2 24.245 23.238 21.666 1.00 0.00 N ATOM 14 CA PHE A 2 24.326 24.703 21.726 1.00 0.00 C ATOM 15 C PHE A 2 23.410 25.317 22.798 1.00 0.00 C ATOM 16 O PHE A 2 22.543 24.647 23.371 1.00 0.00 O ATOM 17 CB PHE A 2 24.032 25.294 20.341 1.00 0.00 C ATOM 18 CG PHE A 2 24.908 24.764 19.222 1.00 0.00 C ATOM 19 CD1 PHE A 2 24.332 24.092 18.130 1.00 0.00 C ATOM 20 CD2 PHE A 2 26.303 24.941 19.265 1.00 0.00 C ATOM 21 CE1 PHE A 2 25.144 23.588 17.097 1.00 0.00 C ATOM 22 CE2 PHE A 2 27.113 24.446 18.230 1.00 0.00 C ATOM 23 CZ PHE A 2 26.534 23.769 17.143 1.00 0.00 C ATOM 0 H PHE A 2 23.551 22.900 20.999 1.00 0.00 H new ATOM 0 HA PHE A 2 25.343 24.960 22.024 1.00 0.00 H new ATOM 0 HB2 PHE A 2 22.990 25.096 20.091 1.00 0.00 H new ATOM 0 HB3 PHE A 2 24.148 26.377 20.392 1.00 0.00 H new ATOM 0 HD1 PHE A 2 23.261 23.962 18.084 1.00 0.00 H new ATOM 0 HD2 PHE A 2 26.753 25.460 20.098 1.00 0.00 H new ATOM 0 HE1 PHE A 2 24.696 23.061 16.268 1.00 0.00 H new ATOM 0 HE2 PHE A 2 28.183 24.586 18.269 1.00 0.00 H new ATOM 0 HZ PHE A 2 27.157 23.390 16.346 1.00 0.00 H new ATOM 33 N CYS A 3 23.598 26.609 23.061 1.00 0.00 N ATOM 34 CA CYS A 3 22.814 27.390 24.017 1.00 0.00 C ATOM 35 C CYS A 3 21.357 27.628 23.579 1.00 0.00 C ATOM 36 O CYS A 3 21.095 28.149 22.492 1.00 0.00 O ATOM 37 CB CYS A 3 23.547 28.718 24.228 1.00 0.00 C ATOM 38 SG CYS A 3 22.784 29.910 25.362 1.00 0.00 S ATOM 0 H CYS A 3 24.323 27.159 22.600 1.00 0.00 H new ATOM 0 HA CYS A 3 22.734 26.824 24.945 1.00 0.00 H new ATOM 0 HB2 CYS A 3 24.550 28.497 24.594 1.00 0.00 H new ATOM 0 HB3 CYS A 3 23.661 29.200 23.257 1.00 0.00 H new ATOM 43 N ASN A 4 20.396 27.284 24.440 1.00 0.00 N ATOM 44 CA ASN A 4 18.997 27.694 24.299 1.00 0.00 C ATOM 45 C ASN A 4 18.760 28.868 25.260 1.00 0.00 C ATOM 46 O ASN A 4 19.001 28.730 26.461 1.00 0.00 O ATOM 47 CB ASN A 4 18.073 26.502 24.582 1.00 0.00 C ATOM 48 CG ASN A 4 16.608 26.858 24.406 1.00 0.00 C ATOM 49 OD1 ASN A 4 16.063 27.695 25.111 1.00 0.00 O ATOM 50 ND2 ASN A 4 15.927 26.252 23.465 1.00 0.00 N ATOM 0 H ASN A 4 20.569 26.707 25.263 1.00 0.00 H new ATOM 0 HA ASN A 4 18.774 28.021 23.283 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.328 25.680 23.913 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.240 26.149 25.600 1.00 0.00 H new ATOM 0 HD21 ASN A 4 14.943 26.479 23.321 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.381 25.554 22.876 1.00 0.00 H new ATOM 57 N LEU A 5 18.296 30.014 24.757 1.00 0.00 N ATOM 58 CA LEU A 5 18.244 31.249 25.540 1.00 0.00 C ATOM 59 C LEU A 5 17.298 31.139 26.747 1.00 0.00 C ATOM 60 O LEU A 5 17.677 31.531 27.849 1.00 0.00 O ATOM 61 CB LEU A 5 17.891 32.400 24.587 1.00 0.00 C ATOM 62 CG LEU A 5 17.860 33.781 25.258 1.00 0.00 C ATOM 63 CD1 LEU A 5 19.229 34.167 25.822 1.00 0.00 C ATOM 64 CD2 LEU A 5 17.439 34.842 24.241 1.00 0.00 C ATOM 0 H LEU A 5 17.948 30.111 23.803 1.00 0.00 H new ATOM 0 HA LEU A 5 19.218 31.449 25.986 1.00 0.00 H new ATOM 0 HB2 LEU A 5 18.616 32.419 23.773 1.00 0.00 H new ATOM 0 HB3 LEU A 5 16.916 32.202 24.141 1.00 0.00 H new ATOM 0 HG LEU A 5 17.145 33.728 26.079 1.00 0.00 H new ATOM 0 HD11 LEU A 5 19.166 35.150 26.289 1.00 0.00 H new ATOM 0 HD12 LEU A 5 19.537 33.432 26.565 1.00 0.00 H new ATOM 0 HD13 LEU A 5 19.961 34.195 25.014 1.00 0.00 H new ATOM 0 HD21 LEU A 5 17.419 35.820 24.722 1.00 0.00 H new ATOM 0 HD22 LEU A 5 18.151 34.858 23.416 1.00 0.00 H new ATOM 0 HD23 LEU A 5 16.446 34.605 23.858 1.00 0.00 H new ATOM 76 N ARG A 6 16.123 30.515 26.587 1.00 0.00 N ATOM 77 CA ARG A 6 15.199 30.200 27.692 1.00 0.00 C ATOM 78 C ARG A 6 15.859 29.334 28.759 1.00 0.00 C ATOM 79 O ARG A 6 15.792 29.660 29.943 1.00 0.00 O ATOM 80 CB ARG A 6 13.940 29.499 27.139 1.00 0.00 C ATOM 81 CG ARG A 6 12.820 29.289 28.176 1.00 0.00 C ATOM 82 CD ARG A 6 12.356 30.585 28.861 1.00 0.00 C ATOM 83 NE ARG A 6 12.176 31.676 27.889 1.00 0.00 N ATOM 84 CZ ARG A 6 11.214 31.805 26.996 1.00 0.00 C ATOM 85 NH1 ARG A 6 10.178 31.021 26.945 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 11.315 32.740 26.108 1.00 0.00 N ATOM 0 H ARG A 6 15.781 30.210 25.676 1.00 0.00 H new ATOM 0 HA ARG A 6 14.916 31.140 28.166 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.546 30.088 26.311 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.228 28.530 26.732 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.966 28.823 27.685 1.00 0.00 H new ATOM 0 HG3 ARG A 6 13.169 28.592 28.938 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.417 30.405 29.385 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.088 30.883 29.612 1.00 0.00 H new ATOM 0 HE ARG A 6 12.876 32.418 27.908 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.080 30.261 27.618 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.463 31.166 26.232 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.126 33.358 26.108 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.583 32.859 25.407 1.00 0.00 H new ATOM 100 N ARG A 7 16.522 28.246 28.354 1.00 0.00 N ATOM 101 CA ARG A 7 17.213 27.338 29.291 1.00 0.00 C ATOM 102 C ARG A 7 18.370 28.040 30.016 1.00 0.00 C ATOM 103 O ARG A 7 18.528 27.839 31.221 1.00 0.00 O ATOM 104 CB ARG A 7 17.688 26.064 28.570 1.00 0.00 C ATOM 105 CG ARG A 7 16.559 25.261 27.890 1.00 0.00 C ATOM 106 CD ARG A 7 15.462 24.748 28.839 1.00 0.00 C ATOM 107 NE ARG A 7 15.991 23.873 29.903 1.00 0.00 N ATOM 108 CZ ARG A 7 15.427 23.648 31.079 1.00 0.00 C ATOM 109 NH1 ARG A 7 14.243 24.084 31.386 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 16.022 22.966 32.007 1.00 0.00 N ATOM 0 H ARG A 7 16.598 27.966 27.376 1.00 0.00 H new ATOM 0 HA ARG A 7 16.494 27.042 30.055 1.00 0.00 H new ATOM 0 HB2 ARG A 7 18.426 26.340 27.817 1.00 0.00 H new ATOM 0 HB3 ARG A 7 18.193 25.420 29.290 1.00 0.00 H new ATOM 0 HG2 ARG A 7 16.095 25.888 27.129 1.00 0.00 H new ATOM 0 HG3 ARG A 7 17.000 24.408 27.375 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.954 25.599 29.293 1.00 0.00 H new ATOM 0 HD3 ARG A 7 14.716 24.201 28.263 1.00 0.00 H new ATOM 0 HE ARG A 7 16.873 23.397 29.715 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.707 24.625 30.707 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.849 23.886 32.306 1.00 0.00 H new ATOM 0 HH21 ARG A 7 16.953 22.584 31.842 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.559 22.811 32.902 1.00 0.00 H new ATOM 124 N CYS A 8 19.102 28.907 29.321 1.00 0.00 N ATOM 125 CA CYS A 8 20.162 29.743 29.887 1.00 0.00 C ATOM 126 C CYS A 8 19.624 30.782 30.891 1.00 0.00 C ATOM 127 O CYS A 8 20.144 30.885 32.002 1.00 0.00 O ATOM 128 CB CYS A 8 20.934 30.382 28.726 1.00 0.00 C ATOM 129 SG CYS A 8 22.347 31.413 29.203 1.00 0.00 S ATOM 0 H CYS A 8 18.972 29.053 28.320 1.00 0.00 H new ATOM 0 HA CYS A 8 20.841 29.124 30.474 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.291 29.589 28.069 1.00 0.00 H new ATOM 0 HB3 CYS A 8 20.242 30.991 28.144 1.00 0.00 H new ATOM 134 N GLU A 9 18.528 31.487 30.575 1.00 0.00 N ATOM 135 CA GLU A 9 17.849 32.396 31.508 1.00 0.00 C ATOM 136 C GLU A 9 17.436 31.676 32.803 1.00 0.00 C ATOM 137 O GLU A 9 17.772 32.148 33.890 1.00 0.00 O ATOM 138 CB GLU A 9 16.612 33.043 30.853 1.00 0.00 C ATOM 139 CG GLU A 9 16.958 34.206 29.912 1.00 0.00 C ATOM 140 CD GLU A 9 15.711 34.853 29.284 1.00 0.00 C ATOM 141 OE1 GLU A 9 14.668 34.999 29.968 1.00 0.00 O ATOM 142 OE2 GLU A 9 15.777 35.265 28.102 1.00 0.00 O1- ATOM 0 H GLU A 9 18.085 31.442 29.657 1.00 0.00 H new ATOM 0 HA GLU A 9 18.563 33.179 31.764 1.00 0.00 H new ATOM 0 HB2 GLU A 9 16.067 32.283 30.294 1.00 0.00 H new ATOM 0 HB3 GLU A 9 15.944 33.404 31.634 1.00 0.00 H new ATOM 0 HG2 GLU A 9 17.515 34.962 30.465 1.00 0.00 H new ATOM 0 HG3 GLU A 9 17.613 33.844 29.119 1.00 0.00 H new ATOM 149 N LEU A 10 16.785 30.509 32.706 1.00 0.00 N ATOM 150 CA LEU A 10 16.421 29.680 33.869 1.00 0.00 C ATOM 151 C LEU A 10 17.653 29.251 34.672 1.00 0.00 C ATOM 152 O LEU A 10 17.648 29.293 35.904 1.00 0.00 O ATOM 153 CB LEU A 10 15.661 28.421 33.403 1.00 0.00 C ATOM 154 CG LEU A 10 14.318 28.725 32.731 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.784 27.494 32.002 1.00 0.00 C ATOM 156 CD2 LEU A 10 13.270 29.179 33.744 1.00 0.00 C ATOM 0 H LEU A 10 16.493 30.109 31.814 1.00 0.00 H new ATOM 0 HA LEU A 10 15.786 30.287 34.514 1.00 0.00 H new ATOM 0 HB2 LEU A 10 16.289 27.866 32.706 1.00 0.00 H new ATOM 0 HB3 LEU A 10 15.489 27.773 34.262 1.00 0.00 H new ATOM 0 HG LEU A 10 14.500 29.530 32.019 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.830 27.734 31.533 1.00 0.00 H new ATOM 0 HD12 LEU A 10 14.497 27.186 31.237 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.643 26.681 32.715 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.332 29.385 33.229 1.00 0.00 H new ATOM 0 HD22 LEU A 10 13.114 28.393 34.483 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.616 30.084 34.244 1.00 0.00 H new ATOM 168 N SER A 11 18.712 28.856 33.972 1.00 0.00 N ATOM 169 CA SER A 11 19.972 28.427 34.594 1.00 0.00 C ATOM 170 C SER A 11 20.588 29.548 35.443 1.00 0.00 C ATOM 171 O SER A 11 20.933 29.332 36.607 1.00 0.00 O ATOM 172 CB SER A 11 20.943 27.908 33.524 1.00 0.00 C ATOM 173 OG SER A 11 22.028 27.216 34.119 1.00 0.00 O ATOM 0 H SER A 11 18.726 28.822 32.953 1.00 0.00 H new ATOM 0 HA SER A 11 19.760 27.604 35.276 1.00 0.00 H new ATOM 0 HB2 SER A 11 20.415 27.245 32.839 1.00 0.00 H new ATOM 0 HB3 SER A 11 21.319 28.743 32.933 1.00 0.00 H new ATOM 0 HG SER A 11 22.633 26.893 33.419 1.00 0.00 H new ATOM 179 N CYS A 12 20.657 30.770 34.909 1.00 0.00 N ATOM 180 CA CYS A 12 21.160 31.942 35.630 1.00 0.00 C ATOM 181 C CYS A 12 20.173 32.475 36.694 1.00 0.00 C ATOM 182 O CYS A 12 20.603 33.028 37.709 1.00 0.00 O ATOM 183 CB CYS A 12 21.525 33.012 34.600 1.00 0.00 C ATOM 184 SG CYS A 12 22.729 32.469 33.354 1.00 0.00 S ATOM 0 H CYS A 12 20.362 30.976 33.954 1.00 0.00 H new ATOM 0 HA CYS A 12 22.044 31.651 36.198 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.616 33.337 34.093 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.926 33.880 35.122 1.00 0.00 H new ATOM 189 N ARG A 13 18.861 32.246 36.540 1.00 0.00 N ATOM 190 CA ARG A 13 17.825 32.638 37.518 1.00 0.00 C ATOM 191 C ARG A 13 18.016 31.973 38.887 1.00 0.00 C ATOM 192 O ARG A 13 17.737 32.597 39.912 1.00 0.00 O ATOM 193 CB ARG A 13 16.437 32.321 36.934 1.00 0.00 C ATOM 194 CG ARG A 13 15.276 32.931 37.734 1.00 0.00 C ATOM 195 CD ARG A 13 13.929 32.561 37.106 1.00 0.00 C ATOM 196 NE ARG A 13 13.593 31.137 37.301 1.00 0.00 N ATOM 197 CZ ARG A 13 12.513 30.518 36.867 1.00 0.00 C ATOM 198 NH1 ARG A 13 11.605 31.104 36.147 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 12.358 29.261 37.147 1.00 0.00 N ATOM 0 H ARG A 13 18.479 31.775 35.720 1.00 0.00 H new ATOM 0 HA ARG A 13 17.915 33.710 37.694 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.392 32.687 35.908 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.309 31.239 36.892 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.312 32.576 38.764 1.00 0.00 H new ATOM 0 HG3 ARG A 13 15.381 34.015 37.767 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.145 33.180 37.542 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.955 32.783 36.039 1.00 0.00 H new ATOM 0 HE ARG A 13 14.264 30.575 37.824 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.711 32.086 35.894 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.786 30.582 35.835 1.00 0.00 H new ATOM 0 HH21 ARG A 13 13.065 28.769 37.694 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.529 28.764 36.820 1.00 0.00 H new ATOM 213 N SER A 14 18.562 30.754 38.915 1.00 0.00 N ATOM 214 CA SER A 14 18.951 30.054 40.149 1.00 0.00 C ATOM 215 C SER A 14 20.123 30.751 40.875 1.00 0.00 C ATOM 216 O SER A 14 20.217 30.709 42.106 1.00 0.00 O ATOM 217 CB SER A 14 19.283 28.593 39.804 1.00 0.00 C ATOM 218 OG SER A 14 19.317 27.779 40.959 1.00 0.00 O ATOM 0 H SER A 14 18.750 30.215 38.070 1.00 0.00 H new ATOM 0 HA SER A 14 18.115 30.081 40.848 1.00 0.00 H new ATOM 0 HB2 SER A 14 18.540 28.205 39.107 1.00 0.00 H new ATOM 0 HB3 SER A 14 20.248 28.548 39.299 1.00 0.00 H new ATOM 0 HG SER A 14 19.529 26.857 40.703 1.00 0.00 H new ATOM 224 N LEU A 15 20.978 31.457 40.122 1.00 0.00 N ATOM 225 CA LEU A 15 22.145 32.218 40.593 1.00 0.00 C ATOM 226 C LEU A 15 21.855 33.716 40.857 1.00 0.00 C ATOM 227 O LEU A 15 22.738 34.437 41.335 1.00 0.00 O ATOM 228 CB LEU A 15 23.298 32.058 39.580 1.00 0.00 C ATOM 229 CG LEU A 15 23.632 30.624 39.123 1.00 0.00 C ATOM 230 CD1 LEU A 15 24.850 30.664 38.200 1.00 0.00 C ATOM 231 CD2 LEU A 15 23.932 29.686 40.289 1.00 0.00 C ATOM 0 H LEU A 15 20.868 31.516 39.110 1.00 0.00 H new ATOM 0 HA LEU A 15 22.425 31.802 41.561 1.00 0.00 H new ATOM 0 HB2 LEU A 15 23.057 32.648 38.696 1.00 0.00 H new ATOM 0 HB3 LEU A 15 24.197 32.492 40.018 1.00 0.00 H new ATOM 0 HG LEU A 15 22.753 30.237 38.606 1.00 0.00 H new ATOM 0 HD11 LEU A 15 25.092 29.653 37.873 1.00 0.00 H new ATOM 0 HD12 LEU A 15 24.628 31.283 37.331 1.00 0.00 H new ATOM 0 HD13 LEU A 15 25.700 31.085 38.737 1.00 0.00 H new ATOM 0 HD21 LEU A 15 24.160 28.691 39.906 1.00 0.00 H new ATOM 0 HD22 LEU A 15 24.787 30.064 40.849 1.00 0.00 H new ATOM 0 HD23 LEU A 15 23.063 29.632 40.945 1.00 0.00 H new ATOM 243 N GLY A 16 20.636 34.189 40.562 1.00 0.00 N ATOM 244 CA GLY A 16 20.155 35.545 40.864 1.00 0.00 C ATOM 245 C GLY A 16 20.426 36.617 39.795 1.00 0.00 C ATOM 246 O GLY A 16 20.423 37.806 40.135 1.00 0.00 O ATOM 0 H GLY A 16 19.934 33.619 40.091 1.00 0.00 H new ATOM 0 HA2 GLY A 16 19.080 35.497 41.035 1.00 0.00 H new ATOM 0 HA3 GLY A 16 20.612 35.870 41.799 1.00 0.00 H new ATOM 250 N LEU A 17 20.672 36.234 38.533 1.00 0.00 N ATOM 251 CA LEU A 17 20.962 37.156 37.417 1.00 0.00 C ATOM 252 C LEU A 17 20.472 36.633 36.046 1.00 0.00 C ATOM 253 O LEU A 17 19.948 35.521 35.941 1.00 0.00 O ATOM 254 CB LEU A 17 22.458 37.553 37.442 1.00 0.00 C ATOM 255 CG LEU A 17 23.485 36.555 36.872 1.00 0.00 C ATOM 256 CD1 LEU A 17 24.884 37.164 36.956 1.00 0.00 C ATOM 257 CD2 LEU A 17 23.515 35.227 37.629 1.00 0.00 C ATOM 0 H LEU A 17 20.676 35.254 38.251 1.00 0.00 H new ATOM 0 HA LEU A 17 20.379 38.065 37.564 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.563 38.489 36.894 1.00 0.00 H new ATOM 0 HB3 LEU A 17 22.731 37.757 38.477 1.00 0.00 H new ATOM 0 HG LEU A 17 23.184 36.357 35.843 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.612 36.460 36.553 1.00 0.00 H new ATOM 0 HD12 LEU A 17 24.914 38.087 36.378 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.125 37.380 37.997 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.258 34.568 37.179 1.00 0.00 H new ATOM 0 HD22 LEU A 17 23.775 35.408 38.672 1.00 0.00 H new ATOM 0 HD23 LEU A 17 22.533 34.756 37.577 1.00 0.00 H new ATOM 269 N LEU A 18 20.586 37.463 35.003 1.00 0.00 N ATOM 270 CA LEU A 18 20.123 37.169 33.634 1.00 0.00 C ATOM 271 C LEU A 18 21.043 36.178 32.908 1.00 0.00 C ATOM 272 O LEU A 18 22.161 35.924 33.349 1.00 0.00 O ATOM 273 CB LEU A 18 20.014 38.486 32.841 1.00 0.00 C ATOM 274 CG LEU A 18 18.915 39.436 33.342 1.00 0.00 C ATOM 275 CD1 LEU A 18 19.165 40.836 32.787 1.00 0.00 C ATOM 276 CD2 LEU A 18 17.522 38.972 32.916 1.00 0.00 C ATOM 0 H LEU A 18 21.014 38.385 35.086 1.00 0.00 H new ATOM 0 HA LEU A 18 19.144 36.695 33.703 1.00 0.00 H new ATOM 0 HB2 LEU A 18 20.973 39.003 32.884 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.825 38.251 31.793 1.00 0.00 H new ATOM 0 HG LEU A 18 18.951 39.441 34.431 1.00 0.00 H new ATOM 0 HD11 LEU A 18 18.387 41.512 33.141 1.00 0.00 H new ATOM 0 HD12 LEU A 18 20.138 41.193 33.126 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.150 40.804 31.698 1.00 0.00 H new ATOM 0 HD21 LEU A 18 16.775 39.672 33.291 1.00 0.00 H new ATOM 0 HD22 LEU A 18 17.469 38.933 31.828 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.328 37.980 33.325 1.00 0.00 H new ATOM 288 N GLY A 19 20.594 35.658 31.762 1.00 0.00 N ATOM 289 CA GLY A 19 21.370 34.755 30.897 1.00 0.00 C ATOM 290 C GLY A 19 21.271 35.098 29.405 1.00 0.00 C ATOM 291 O GLY A 19 20.186 35.409 28.912 1.00 0.00 O ATOM 0 H GLY A 19 19.661 35.855 31.399 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.417 34.786 31.200 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.024 33.733 31.050 1.00 0.00 H new ATOM 295 N LYS A 20 22.406 35.051 28.698 1.00 0.00 N ATOM 296 CA LYS A 20 22.588 35.284 27.251 1.00 0.00 C ATOM 297 C LYS A 20 23.336 34.127 26.580 1.00 0.00 C ATOM 298 O LYS A 20 24.124 33.441 27.228 1.00 0.00 O ATOM 299 CB LYS A 20 23.400 36.576 27.032 1.00 0.00 C ATOM 300 CG LYS A 20 22.780 37.826 27.662 1.00 0.00 C ATOM 301 CD LYS A 20 21.486 38.260 26.969 1.00 0.00 C ATOM 302 CE LYS A 20 20.807 39.301 27.856 1.00 0.00 C ATOM 303 NZ LYS A 20 19.720 40.018 27.142 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.292 34.833 29.153 1.00 0.00 H new ATOM 0 HA LYS A 20 21.596 35.367 26.806 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.401 36.436 27.441 1.00 0.00 H new ATOM 0 HB3 LYS A 20 23.514 36.742 25.961 1.00 0.00 H new ATOM 0 HG2 LYS A 20 22.576 37.633 28.715 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.500 38.643 27.621 1.00 0.00 H new ATOM 0 HD2 LYS A 20 21.701 38.678 25.986 1.00 0.00 H new ATOM 0 HD3 LYS A 20 20.830 37.404 26.815 1.00 0.00 H new ATOM 0 HE2 LYS A 20 20.399 38.812 28.741 1.00 0.00 H new ATOM 0 HE3 LYS A 20 21.549 40.020 28.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 19.286 40.715 27.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 20.113 40.506 26.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 18.999 39.336 26.833 1.00 0.00 H new ATOM 317 N CYS A 21 23.145 33.948 25.272 1.00 0.00 N ATOM 318 CA CYS A 21 23.963 33.036 24.468 1.00 0.00 C ATOM 319 C CYS A 21 25.132 33.793 23.805 1.00 0.00 C ATOM 320 O CYS A 21 24.917 34.820 23.147 1.00 0.00 O ATOM 321 CB CYS A 21 23.080 32.300 23.453 1.00 0.00 C ATOM 322 SG CYS A 21 21.790 31.232 24.165 1.00 0.00 S ATOM 0 H CYS A 21 22.420 34.430 24.740 1.00 0.00 H new ATOM 0 HA CYS A 21 24.411 32.282 25.115 1.00 0.00 H new ATOM 0 HB2 CYS A 21 22.601 33.039 22.811 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.720 31.691 22.815 1.00 0.00 H new ATOM 327 N ILE A 22 26.363 33.304 23.991 1.00 0.00 N ATOM 328 CA ILE A 22 27.624 33.883 23.487 1.00 0.00 C ATOM 329 C ILE A 22 28.582 32.745 23.091 1.00 0.00 C ATOM 330 O ILE A 22 28.847 31.856 23.901 1.00 0.00 O ATOM 331 CB ILE A 22 28.280 34.810 24.547 1.00 0.00 C ATOM 332 CG1 ILE A 22 27.327 35.933 25.020 1.00 0.00 C ATOM 333 CG2 ILE A 22 29.591 35.395 23.986 1.00 0.00 C ATOM 334 CD1 ILE A 22 27.905 36.884 26.074 1.00 0.00 C ATOM 0 H ILE A 22 26.520 32.449 24.524 1.00 0.00 H new ATOM 0 HA ILE A 22 27.406 34.494 22.611 1.00 0.00 H new ATOM 0 HB ILE A 22 28.503 34.206 25.426 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.025 36.520 24.152 1.00 0.00 H new ATOM 0 HG13 ILE A 22 26.425 35.474 25.425 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.048 36.045 24.732 1.00 0.00 H new ATOM 0 HG22 ILE A 22 30.277 34.583 23.742 1.00 0.00 H new ATOM 0 HG23 ILE A 22 29.377 35.971 23.086 1.00 0.00 H new ATOM 0 HD11 ILE A 22 27.158 37.633 26.337 1.00 0.00 H new ATOM 0 HD12 ILE A 22 28.180 36.317 26.964 1.00 0.00 H new ATOM 0 HD13 ILE A 22 28.789 37.379 25.672 1.00 0.00 H new ATOM 346 N GLY A 23 29.120 32.760 21.866 1.00 0.00 N ATOM 347 CA GLY A 23 29.949 31.664 21.335 1.00 0.00 C ATOM 348 C GLY A 23 29.190 30.338 21.126 1.00 0.00 C ATOM 349 O GLY A 23 29.802 29.268 21.120 1.00 0.00 O ATOM 0 H GLY A 23 28.994 33.532 21.211 1.00 0.00 H new ATOM 0 HA2 GLY A 23 30.378 31.977 20.383 1.00 0.00 H new ATOM 0 HA3 GLY A 23 30.780 31.489 22.018 1.00 0.00 H new ATOM 353 N GLU A 24 27.863 30.399 20.991 1.00 0.00 N ATOM 354 CA GLU A 24 26.923 29.266 20.974 1.00 0.00 C ATOM 355 C GLU A 24 26.926 28.467 22.308 1.00 0.00 C ATOM 356 O GLU A 24 26.563 27.288 22.355 1.00 0.00 O ATOM 357 CB GLU A 24 27.051 28.436 19.671 1.00 0.00 C ATOM 358 CG GLU A 24 27.029 29.296 18.391 1.00 0.00 C ATOM 359 CD GLU A 24 27.149 28.481 17.092 1.00 0.00 C ATOM 360 OE1 GLU A 24 28.280 28.306 16.571 1.00 0.00 O ATOM 361 OE2 GLU A 24 26.100 28.103 16.506 1.00 0.00 O1- ATOM 0 H GLU A 24 27.383 31.293 20.884 1.00 0.00 H new ATOM 0 HA GLU A 24 25.907 29.659 20.933 1.00 0.00 H new ATOM 0 HB2 GLU A 24 27.980 27.867 19.701 1.00 0.00 H new ATOM 0 HB3 GLU A 24 26.236 27.713 19.628 1.00 0.00 H new ATOM 0 HG2 GLU A 24 26.102 29.868 18.365 1.00 0.00 H new ATOM 0 HG3 GLU A 24 27.847 30.016 18.434 1.00 0.00 H new ATOM 368 N GLU A 25 27.308 29.133 23.409 1.00 0.00 N ATOM 369 CA GLU A 25 27.333 28.675 24.812 1.00 0.00 C ATOM 370 C GLU A 25 26.565 29.668 25.717 1.00 0.00 C ATOM 371 O GLU A 25 26.341 30.814 25.329 1.00 0.00 O ATOM 372 CB GLU A 25 28.790 28.578 25.301 1.00 0.00 C ATOM 373 CG GLU A 25 29.680 27.553 24.580 1.00 0.00 C ATOM 374 CD GLU A 25 29.423 26.095 24.979 1.00 0.00 C ATOM 375 OE1 GLU A 25 29.975 25.190 24.303 1.00 0.00 O ATOM 376 OE2 GLU A 25 28.701 25.816 25.966 1.00 0.00 O1- ATOM 0 H GLU A 25 27.638 30.095 23.336 1.00 0.00 H new ATOM 0 HA GLU A 25 26.856 27.696 24.865 1.00 0.00 H new ATOM 0 HB2 GLU A 25 29.251 29.561 25.203 1.00 0.00 H new ATOM 0 HB3 GLU A 25 28.780 28.335 26.364 1.00 0.00 H new ATOM 0 HG2 GLU A 25 29.531 27.654 23.505 1.00 0.00 H new ATOM 0 HG3 GLU A 25 30.724 27.793 24.781 1.00 0.00 H new ATOM 383 N CYS A 26 26.129 29.252 26.911 1.00 0.00 N ATOM 384 CA CYS A 26 25.420 30.123 27.863 1.00 0.00 C ATOM 385 C CYS A 26 26.384 30.952 28.733 1.00 0.00 C ATOM 386 O CYS A 26 27.383 30.428 29.240 1.00 0.00 O ATOM 387 CB CYS A 26 24.491 29.262 28.733 1.00 0.00 C ATOM 388 SG CYS A 26 23.638 30.111 30.096 1.00 0.00 S ATOM 0 H CYS A 26 26.257 28.298 27.248 1.00 0.00 H new ATOM 0 HA CYS A 26 24.830 30.843 27.295 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.737 28.813 28.086 1.00 0.00 H new ATOM 0 HB3 CYS A 26 25.078 28.445 29.154 1.00 0.00 H new ATOM 393 N ALA A 27 26.051 32.222 28.972 1.00 0.00 N ATOM 394 CA ALA A 27 26.749 33.114 29.895 1.00 0.00 C ATOM 395 C ALA A 27 25.751 33.929 30.736 1.00 0.00 C ATOM 396 O ALA A 27 24.828 34.549 30.198 1.00 0.00 O ATOM 397 CB ALA A 27 27.698 34.013 29.091 1.00 0.00 C ATOM 0 H ALA A 27 25.260 32.672 28.511 1.00 0.00 H new ATOM 0 HA ALA A 27 27.338 32.529 30.601 1.00 0.00 H new ATOM 0 HB1 ALA A 27 28.225 34.684 29.769 1.00 0.00 H new ATOM 0 HB2 ALA A 27 28.420 33.395 28.558 1.00 0.00 H new ATOM 0 HB3 ALA A 27 27.123 34.600 28.374 1.00 0.00 H new ATOM 403 N CYS A 28 25.939 33.944 32.056 1.00 0.00 N ATOM 404 CA CYS A 28 25.145 34.747 32.972 1.00 0.00 C ATOM 405 C CYS A 28 25.662 36.191 33.024 1.00 0.00 C ATOM 406 O CYS A 28 26.868 36.440 32.969 1.00 0.00 O ATOM 407 CB CYS A 28 25.099 34.083 34.350 1.00 0.00 C ATOM 408 SG CYS A 28 24.493 32.370 34.368 1.00 0.00 S ATOM 0 H CYS A 28 26.658 33.389 32.520 1.00 0.00 H new ATOM 0 HA CYS A 28 24.120 34.801 32.606 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.102 34.101 34.777 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.464 34.682 35.003 1.00 0.00 H new ATOM 413 N VAL A 29 24.742 37.150 33.130 1.00 0.00 N ATOM 414 CA VAL A 29 25.022 38.588 32.986 1.00 0.00 C ATOM 415 C VAL A 29 24.251 39.447 34.003 1.00 0.00 C ATOM 416 O VAL A 29 23.115 39.113 34.358 1.00 0.00 O ATOM 417 CB VAL A 29 24.770 39.085 31.543 1.00 0.00 C ATOM 418 CG1 VAL A 29 25.545 38.283 30.488 1.00 0.00 C ATOM 419 CG2 VAL A 29 23.292 39.110 31.138 1.00 0.00 C ATOM 0 H VAL A 29 23.760 36.950 33.322 1.00 0.00 H new ATOM 0 HA VAL A 29 26.084 38.709 33.202 1.00 0.00 H new ATOM 0 HB VAL A 29 25.138 40.111 31.566 1.00 0.00 H new ATOM 0 HG11 VAL A 29 25.326 38.680 29.497 1.00 0.00 H new ATOM 0 HG12 VAL A 29 26.614 38.363 30.683 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.245 37.236 30.534 1.00 0.00 H new ATOM 0 HG21 VAL A 29 23.202 39.470 30.113 1.00 0.00 H new ATOM 0 HG22 VAL A 29 22.879 38.104 31.207 1.00 0.00 H new ATOM 0 HG23 VAL A 29 22.743 39.774 31.806 1.00 0.00 H new ATOM 429 N PRO A 30 24.830 40.567 34.476 1.00 0.00 N ATOM 430 CA PRO A 30 24.160 41.495 35.389 1.00 0.00 C ATOM 431 C PRO A 30 23.054 42.316 34.704 1.00 0.00 C ATOM 432 O PRO A 30 23.140 42.647 33.515 1.00 0.00 O ATOM 433 CB PRO A 30 25.277 42.400 35.929 1.00 0.00 C ATOM 434 CG PRO A 30 26.301 42.417 34.797 1.00 0.00 C ATOM 435 CD PRO A 30 26.200 41.004 34.233 1.00 0.00 C ATOM 0 HA PRO A 30 23.644 40.954 36.182 1.00 0.00 H new ATOM 0 HB2 PRO A 30 24.909 43.401 36.153 1.00 0.00 H new ATOM 0 HB3 PRO A 30 25.704 42.004 36.850 1.00 0.00 H new ATOM 0 HG2 PRO A 30 26.063 43.171 34.046 1.00 0.00 H new ATOM 0 HG3 PRO A 30 27.304 42.637 35.162 1.00 0.00 H new ATOM 0 HD2 PRO A 30 26.429 40.993 33.167 1.00 0.00 H new ATOM 0 HD3 PRO A 30 26.913 40.339 34.720 1.00 0.00 H new ATOM 443 N TYR A 31 22.034 42.706 35.478 1.00 0.00 N ATOM 444 CA TYR A 31 20.996 43.677 35.090 1.00 0.00 C ATOM 445 C TYR A 31 21.602 45.067 34.856 1.00 0.00 C ATOM 446 O TYR A 31 21.464 45.604 33.734 1.00 0.00 O ATOM 447 CB TYR A 31 19.901 43.742 36.169 1.00 0.00 C ATOM 448 CG TYR A 31 18.906 42.593 36.183 1.00 0.00 C ATOM 449 CD1 TYR A 31 17.630 42.780 35.613 1.00 0.00 C ATOM 450 CD2 TYR A 31 19.208 41.381 36.832 1.00 0.00 C ATOM 451 CE1 TYR A 31 16.656 41.770 35.706 1.00 0.00 C ATOM 452 CE2 TYR A 31 18.231 40.367 36.930 1.00 0.00 C ATOM 453 CZ TYR A 31 16.951 40.560 36.369 1.00 0.00 C ATOM 454 OH TYR A 31 15.984 39.618 36.525 1.00 0.00 O ATOM 455 OXT TYR A 31 22.248 45.610 35.784 1.00 0.00 O1- ATOM 0 H TYR A 31 21.901 42.345 36.423 1.00 0.00 H new ATOM 0 HA TYR A 31 20.549 43.344 34.154 1.00 0.00 H new ATOM 0 HB2 TYR A 31 20.384 43.789 37.145 1.00 0.00 H new ATOM 0 HB3 TYR A 31 19.348 44.673 36.041 1.00 0.00 H new ATOM 0 HD1 TYR A 31 17.400 43.703 35.102 1.00 0.00 H new ATOM 0 HD2 TYR A 31 20.189 41.227 37.256 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.680 41.921 35.269 1.00 0.00 H new ATOM 0 HE2 TYR A 31 18.464 39.441 37.436 1.00 0.00 H new ATOM 0 HH TYR A 31 16.354 38.846 37.002 1.00 0.00 H new TER 465 TYR A 31