USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 232 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ -105:sc= 0.0712 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.574 K(o=0.57,f=-1) USER MOD Single : A 11 SER OG : rot -41:sc= 1.3 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0245) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 16.137 24.370 15.863 1.00 0.00 N ATOM 2 CA ALA A 1 16.174 24.351 17.337 1.00 0.00 C ATOM 3 C ALA A 1 17.113 25.431 17.895 1.00 0.00 C ATOM 4 O ALA A 1 17.850 26.073 17.141 1.00 0.00 O ATOM 5 CB ALA A 1 16.497 22.946 17.855 1.00 0.00 C ATOM 0 H1 ALA A 1 15.243 24.795 15.544 1.00 0.00 H new ATOM 0 H2 ALA A 1 16.935 24.931 15.503 1.00 0.00 H new ATOM 0 H3 ALA A 1 16.207 23.397 15.501 1.00 0.00 H new ATOM 0 HA ALA A 1 15.180 24.602 17.709 1.00 0.00 H new ATOM 0 HB1 ALA A 1 16.519 22.956 18.945 1.00 0.00 H new ATOM 0 HB2 ALA A 1 15.733 22.248 17.514 1.00 0.00 H new ATOM 0 HB3 ALA A 1 17.470 22.633 17.475 1.00 0.00 H new ATOM 13 N PHE A 2 17.045 25.677 19.210 1.00 0.00 N ATOM 14 CA PHE A 2 17.743 26.763 19.910 1.00 0.00 C ATOM 15 C PHE A 2 18.822 26.258 20.889 1.00 0.00 C ATOM 16 O PHE A 2 18.692 25.183 21.487 1.00 0.00 O ATOM 17 CB PHE A 2 16.715 27.627 20.653 1.00 0.00 C ATOM 18 CG PHE A 2 15.645 28.235 19.765 1.00 0.00 C ATOM 19 CD1 PHE A 2 14.277 27.992 20.013 1.00 0.00 C ATOM 20 CD2 PHE A 2 16.018 29.057 18.687 1.00 0.00 C ATOM 21 CE1 PHE A 2 13.297 28.587 19.201 1.00 0.00 C ATOM 22 CE2 PHE A 2 15.037 29.648 17.872 1.00 0.00 C ATOM 23 CZ PHE A 2 13.677 29.423 18.132 1.00 0.00 C ATOM 0 H PHE A 2 16.482 25.104 19.838 1.00 0.00 H new ATOM 0 HA PHE A 2 18.265 27.354 19.157 1.00 0.00 H new ATOM 0 HB2 PHE A 2 16.232 27.018 21.417 1.00 0.00 H new ATOM 0 HB3 PHE A 2 17.240 28.430 21.170 1.00 0.00 H new ATOM 0 HD1 PHE A 2 13.983 27.348 20.828 1.00 0.00 H new ATOM 0 HD2 PHE A 2 17.064 29.235 18.484 1.00 0.00 H new ATOM 0 HE1 PHE A 2 12.251 28.403 19.396 1.00 0.00 H new ATOM 0 HE2 PHE A 2 15.331 30.276 17.044 1.00 0.00 H new ATOM 0 HZ PHE A 2 12.923 29.889 17.515 1.00 0.00 H new ATOM 33 N CYS A 3 19.846 27.079 21.137 1.00 0.00 N ATOM 34 CA CYS A 3 20.880 26.809 22.137 1.00 0.00 C ATOM 35 C CYS A 3 20.292 26.683 23.551 1.00 0.00 C ATOM 36 O CYS A 3 19.641 27.610 24.048 1.00 0.00 O ATOM 37 CB CYS A 3 21.922 27.935 22.094 1.00 0.00 C ATOM 38 SG CYS A 3 23.106 27.959 23.470 1.00 0.00 S ATOM 0 H CYS A 3 19.981 27.961 20.642 1.00 0.00 H new ATOM 0 HA CYS A 3 21.348 25.854 21.898 1.00 0.00 H new ATOM 0 HB2 CYS A 3 22.479 27.855 21.160 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.398 28.890 22.072 1.00 0.00 H new ATOM 43 N ASN A 4 20.580 25.560 24.207 1.00 0.00 N ATOM 44 CA ASN A 4 20.212 25.223 25.582 1.00 0.00 C ATOM 45 C ASN A 4 21.499 24.897 26.371 1.00 0.00 C ATOM 46 O ASN A 4 21.754 23.749 26.744 1.00 0.00 O ATOM 47 CB ASN A 4 19.214 24.051 25.556 1.00 0.00 C ATOM 48 CG ASN A 4 17.775 24.447 25.283 1.00 0.00 C ATOM 49 OD1 ASN A 4 16.927 24.312 26.147 1.00 0.00 O ATOM 50 ND2 ASN A 4 17.432 24.933 24.116 1.00 0.00 N ATOM 0 H ASN A 4 21.112 24.812 23.763 1.00 0.00 H new ATOM 0 HA ASN A 4 19.721 26.057 26.083 1.00 0.00 H new ATOM 0 HB2 ASN A 4 19.531 23.339 24.794 1.00 0.00 H new ATOM 0 HB3 ASN A 4 19.258 23.533 26.514 1.00 0.00 H new ATOM 0 HD21 ASN A 4 16.462 25.194 23.937 1.00 0.00 H new ATOM 0 HD22 ASN A 4 18.135 25.050 23.386 1.00 0.00 H new ATOM 57 N LEU A 5 22.344 25.909 26.595 1.00 0.00 N ATOM 58 CA LEU A 5 23.701 25.749 27.122 1.00 0.00 C ATOM 59 C LEU A 5 23.754 24.977 28.455 1.00 0.00 C ATOM 60 O LEU A 5 24.621 24.118 28.630 1.00 0.00 O ATOM 61 CB LEU A 5 24.341 27.144 27.234 1.00 0.00 C ATOM 62 CG LEU A 5 25.784 27.128 27.773 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.732 26.327 26.879 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.318 28.556 27.855 1.00 0.00 C ATOM 0 H LEU A 5 22.097 26.881 26.411 1.00 0.00 H new ATOM 0 HA LEU A 5 24.272 25.131 26.429 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.336 27.615 26.251 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.727 27.763 27.887 1.00 0.00 H new ATOM 0 HG LEU A 5 25.747 26.657 28.755 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.736 26.347 27.303 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.386 25.295 26.814 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.751 26.767 25.882 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.339 28.541 28.237 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.308 29.006 26.862 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.689 29.142 28.525 1.00 0.00 H new ATOM 76 N ARG A 6 22.792 25.211 29.358 1.00 0.00 N ATOM 77 CA ARG A 6 22.688 24.517 30.655 1.00 0.00 C ATOM 78 C ARG A 6 22.591 23.000 30.501 1.00 0.00 C ATOM 79 O ARG A 6 23.289 22.278 31.213 1.00 0.00 O ATOM 80 CB ARG A 6 21.458 25.032 31.421 1.00 0.00 C ATOM 81 CG ARG A 6 21.630 26.471 31.926 1.00 0.00 C ATOM 82 CD ARG A 6 20.423 26.971 32.733 1.00 0.00 C ATOM 83 NE ARG A 6 19.165 26.977 31.955 1.00 0.00 N ATOM 84 CZ ARG A 6 18.307 27.969 31.800 1.00 0.00 C ATOM 85 NH1 ARG A 6 18.512 29.180 32.231 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 17.178 27.764 31.196 1.00 0.00 N ATOM 0 H ARG A 6 22.052 25.897 29.209 1.00 0.00 H new ATOM 0 HA ARG A 6 23.601 24.733 31.210 1.00 0.00 H new ATOM 0 HB2 ARG A 6 20.584 24.982 30.771 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.263 24.375 32.269 1.00 0.00 H new ATOM 0 HG2 ARG A 6 22.524 26.528 32.547 1.00 0.00 H new ATOM 0 HG3 ARG A 6 21.790 27.132 31.075 1.00 0.00 H new ATOM 0 HD2 ARG A 6 20.296 26.340 33.613 1.00 0.00 H new ATOM 0 HD3 ARG A 6 20.626 27.980 33.091 1.00 0.00 H new ATOM 0 HE ARG A 6 18.931 26.106 31.479 1.00 0.00 H new ATOM 0 HH11 ARG A 6 19.377 29.407 32.721 1.00 0.00 H new ATOM 0 HH12 ARG A 6 17.808 29.902 32.078 1.00 0.00 H new ATOM 0 HH21 ARG A 6 16.951 26.835 30.840 1.00 0.00 H new ATOM 0 HH22 ARG A 6 16.516 28.531 31.077 1.00 0.00 H new ATOM 100 N ARG A 7 21.764 22.534 29.558 1.00 0.00 N ATOM 101 CA ARG A 7 21.554 21.115 29.203 1.00 0.00 C ATOM 102 C ARG A 7 22.725 20.547 28.398 1.00 0.00 C ATOM 103 O ARG A 7 23.141 19.412 28.645 1.00 0.00 O ATOM 104 CB ARG A 7 20.243 21.000 28.404 1.00 0.00 C ATOM 105 CG ARG A 7 18.985 21.219 29.269 1.00 0.00 C ATOM 106 CD ARG A 7 17.750 21.648 28.457 1.00 0.00 C ATOM 107 NE ARG A 7 17.546 20.825 27.253 1.00 0.00 N ATOM 108 CZ ARG A 7 16.936 19.662 27.156 1.00 0.00 C ATOM 109 NH1 ARG A 7 16.325 19.058 28.136 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 16.947 19.058 26.011 1.00 0.00 N ATOM 0 H ARG A 7 21.193 23.161 28.991 1.00 0.00 H new ATOM 0 HA ARG A 7 21.490 20.529 30.120 1.00 0.00 H new ATOM 0 HB2 ARG A 7 20.252 21.731 27.595 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.192 20.014 27.942 1.00 0.00 H new ATOM 0 HG2 ARG A 7 18.756 20.297 29.804 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.198 21.979 30.021 1.00 0.00 H new ATOM 0 HD2 ARG A 7 16.865 21.584 29.090 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.858 22.692 28.164 1.00 0.00 H new ATOM 0 HE ARG A 7 17.925 21.203 26.385 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.296 19.487 29.061 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.876 18.156 27.978 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.420 19.484 25.214 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.483 18.156 25.906 1.00 0.00 H new ATOM 124 N CYS A 8 23.287 21.353 27.492 1.00 0.00 N ATOM 125 CA CYS A 8 24.459 21.003 26.685 1.00 0.00 C ATOM 126 C CYS A 8 25.679 20.666 27.555 1.00 0.00 C ATOM 127 O CYS A 8 26.302 19.620 27.366 1.00 0.00 O ATOM 128 CB CYS A 8 24.763 22.167 25.735 1.00 0.00 C ATOM 129 SG CYS A 8 26.342 22.066 24.842 1.00 0.00 S ATOM 0 H CYS A 8 22.931 22.288 27.295 1.00 0.00 H new ATOM 0 HA CYS A 8 24.236 20.104 26.111 1.00 0.00 H new ATOM 0 HB2 CYS A 8 23.957 22.235 25.004 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.751 23.093 26.310 1.00 0.00 H new ATOM 134 N GLU A 9 25.976 21.497 28.558 1.00 0.00 N ATOM 135 CA GLU A 9 27.101 21.315 29.486 1.00 0.00 C ATOM 136 C GLU A 9 27.070 19.966 30.222 1.00 0.00 C ATOM 137 O GLU A 9 28.115 19.329 30.378 1.00 0.00 O ATOM 138 CB GLU A 9 27.065 22.471 30.496 1.00 0.00 C ATOM 139 CG GLU A 9 27.676 23.753 29.913 1.00 0.00 C ATOM 140 CD GLU A 9 29.156 23.868 30.289 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.905 22.883 30.096 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.551 24.944 30.808 1.00 0.00 O1- ATOM 0 H GLU A 9 25.429 22.336 28.754 1.00 0.00 H new ATOM 0 HA GLU A 9 28.026 21.316 28.909 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.034 22.662 30.794 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.609 22.185 31.396 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.571 23.751 28.828 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.133 24.622 30.284 1.00 0.00 H new ATOM 149 N LEU A 10 25.878 19.487 30.601 1.00 0.00 N ATOM 150 CA LEU A 10 25.688 18.167 31.212 1.00 0.00 C ATOM 151 C LEU A 10 26.005 17.038 30.225 1.00 0.00 C ATOM 152 O LEU A 10 26.606 16.034 30.609 1.00 0.00 O ATOM 153 CB LEU A 10 24.248 18.006 31.732 1.00 0.00 C ATOM 154 CG LEU A 10 23.755 19.136 32.647 1.00 0.00 C ATOM 155 CD1 LEU A 10 22.288 18.914 32.997 1.00 0.00 C ATOM 156 CD2 LEU A 10 24.555 19.244 33.940 1.00 0.00 C ATOM 0 H LEU A 10 25.010 20.011 30.490 1.00 0.00 H new ATOM 0 HA LEU A 10 26.382 18.099 32.050 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.576 17.933 30.877 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.178 17.063 32.275 1.00 0.00 H new ATOM 0 HG LEU A 10 23.888 20.066 32.094 1.00 0.00 H new ATOM 0 HD11 LEU A 10 21.943 19.719 33.646 1.00 0.00 H new ATOM 0 HD12 LEU A 10 21.693 18.905 32.084 1.00 0.00 H new ATOM 0 HD13 LEU A 10 22.177 17.960 33.512 1.00 0.00 H new ATOM 0 HD21 LEU A 10 24.160 20.060 34.545 1.00 0.00 H new ATOM 0 HD22 LEU A 10 24.477 18.309 34.495 1.00 0.00 H new ATOM 0 HD23 LEU A 10 25.601 19.440 33.705 1.00 0.00 H new ATOM 168 N SER A 11 25.640 17.200 28.951 1.00 0.00 N ATOM 169 CA SER A 11 25.926 16.188 27.921 1.00 0.00 C ATOM 170 C SER A 11 27.434 15.991 27.712 1.00 0.00 C ATOM 171 O SER A 11 27.893 14.861 27.540 1.00 0.00 O ATOM 172 CB SER A 11 25.196 16.508 26.610 1.00 0.00 C ATOM 173 OG SER A 11 25.862 17.470 25.810 1.00 0.00 O ATOM 0 H SER A 11 25.145 18.022 28.604 1.00 0.00 H new ATOM 0 HA SER A 11 25.539 15.235 28.282 1.00 0.00 H new ATOM 0 HB2 SER A 11 25.078 15.589 26.036 1.00 0.00 H new ATOM 0 HB3 SER A 11 24.194 16.870 26.841 1.00 0.00 H new ATOM 0 HG SER A 11 26.209 18.187 26.381 1.00 0.00 H new ATOM 179 N CYS A 12 28.220 17.067 27.833 1.00 0.00 N ATOM 180 CA CYS A 12 29.684 17.021 27.824 1.00 0.00 C ATOM 181 C CYS A 12 30.269 16.496 29.148 1.00 0.00 C ATOM 182 O CYS A 12 31.255 15.753 29.136 1.00 0.00 O ATOM 183 CB CYS A 12 30.206 18.417 27.465 1.00 0.00 C ATOM 184 SG CYS A 12 29.496 19.076 25.935 1.00 0.00 S ATOM 0 H CYS A 12 27.848 18.011 27.942 1.00 0.00 H new ATOM 0 HA CYS A 12 30.016 16.305 27.072 1.00 0.00 H new ATOM 0 HB2 CYS A 12 29.985 19.102 28.284 1.00 0.00 H new ATOM 0 HB3 CYS A 12 31.291 18.377 27.366 1.00 0.00 H new ATOM 189 N ARG A 13 29.612 16.775 30.284 1.00 0.00 N ATOM 190 CA ARG A 13 29.925 16.212 31.617 1.00 0.00 C ATOM 191 C ARG A 13 29.719 14.687 31.707 1.00 0.00 C ATOM 192 O ARG A 13 30.212 14.052 32.635 1.00 0.00 O ATOM 193 CB ARG A 13 29.104 16.974 32.672 1.00 0.00 C ATOM 194 CG ARG A 13 29.687 16.873 34.087 1.00 0.00 C ATOM 195 CD ARG A 13 28.949 17.812 35.050 1.00 0.00 C ATOM 196 NE ARG A 13 27.596 17.325 35.378 1.00 0.00 N ATOM 197 CZ ARG A 13 26.764 17.865 36.246 1.00 0.00 C ATOM 198 NH1 ARG A 13 26.939 19.031 36.793 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 25.680 17.232 36.572 1.00 0.00 N ATOM 0 H ARG A 13 28.821 17.419 30.307 1.00 0.00 H new ATOM 0 HA ARG A 13 30.990 16.350 31.806 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.044 18.024 32.386 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.085 16.586 32.678 1.00 0.00 H new ATOM 0 HG2 ARG A 13 29.611 15.846 34.444 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.747 17.126 34.067 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.528 17.916 35.968 1.00 0.00 H new ATOM 0 HD3 ARG A 13 28.878 18.804 34.604 1.00 0.00 H new ATOM 0 HE ARG A 13 27.274 16.491 34.887 1.00 0.00 H new ATOM 0 HH11 ARG A 13 27.761 19.587 36.557 1.00 0.00 H new ATOM 0 HH12 ARG A 13 26.254 19.390 37.459 1.00 0.00 H new ATOM 0 HH21 ARG A 13 25.476 16.323 36.157 1.00 0.00 H new ATOM 0 HH22 ARG A 13 25.031 17.644 37.243 1.00 0.00 H new ATOM 213 N SER A 14 29.037 14.078 30.732 1.00 0.00 N ATOM 214 CA SER A 14 28.995 12.615 30.563 1.00 0.00 C ATOM 215 C SER A 14 30.376 12.062 30.176 1.00 0.00 C ATOM 216 O SER A 14 30.827 11.056 30.730 1.00 0.00 O ATOM 217 CB SER A 14 27.969 12.230 29.492 1.00 0.00 C ATOM 218 OG SER A 14 27.884 10.823 29.377 1.00 0.00 O ATOM 0 H SER A 14 28.495 14.585 30.032 1.00 0.00 H new ATOM 0 HA SER A 14 28.701 12.179 31.518 1.00 0.00 H new ATOM 0 HB2 SER A 14 26.993 12.640 29.750 1.00 0.00 H new ATOM 0 HB3 SER A 14 28.254 12.664 28.533 1.00 0.00 H new ATOM 0 HG SER A 14 27.224 10.590 28.691 1.00 0.00 H new ATOM 224 N LEU A 15 31.062 12.750 29.254 1.00 0.00 N ATOM 225 CA LEU A 15 32.429 12.445 28.797 1.00 0.00 C ATOM 226 C LEU A 15 33.497 12.958 29.780 1.00 0.00 C ATOM 227 O LEU A 15 34.581 12.387 29.898 1.00 0.00 O ATOM 228 CB LEU A 15 32.683 13.119 27.433 1.00 0.00 C ATOM 229 CG LEU A 15 31.581 13.023 26.370 1.00 0.00 C ATOM 230 CD1 LEU A 15 32.045 13.750 25.106 1.00 0.00 C ATOM 231 CD2 LEU A 15 31.254 11.573 26.008 1.00 0.00 C ATOM 0 H LEU A 15 30.667 13.566 28.787 1.00 0.00 H new ATOM 0 HA LEU A 15 32.506 11.360 28.725 1.00 0.00 H new ATOM 0 HB2 LEU A 15 32.883 14.175 27.614 1.00 0.00 H new ATOM 0 HB3 LEU A 15 33.592 12.690 27.012 1.00 0.00 H new ATOM 0 HG LEU A 15 30.681 13.480 26.782 1.00 0.00 H new ATOM 0 HD11 LEU A 15 31.268 13.687 24.344 1.00 0.00 H new ATOM 0 HD12 LEU A 15 32.241 14.797 25.339 1.00 0.00 H new ATOM 0 HD13 LEU A 15 32.957 13.285 24.733 1.00 0.00 H new ATOM 0 HD21 LEU A 15 30.469 11.555 25.252 1.00 0.00 H new ATOM 0 HD22 LEU A 15 32.147 11.086 25.616 1.00 0.00 H new ATOM 0 HD23 LEU A 15 30.913 11.044 26.898 1.00 0.00 H new ATOM 243 N GLY A 16 33.198 14.059 30.476 1.00 0.00 N ATOM 244 CA GLY A 16 34.105 14.741 31.397 1.00 0.00 C ATOM 245 C GLY A 16 34.782 15.977 30.794 1.00 0.00 C ATOM 246 O GLY A 16 35.864 16.351 31.253 1.00 0.00 O ATOM 0 H GLY A 16 32.287 14.513 30.410 1.00 0.00 H new ATOM 0 HA2 GLY A 16 33.549 15.040 32.286 1.00 0.00 H new ATOM 0 HA3 GLY A 16 34.873 14.039 31.722 1.00 0.00 H new ATOM 250 N LEU A 17 34.180 16.608 29.780 1.00 0.00 N ATOM 251 CA LEU A 17 34.621 17.895 29.218 1.00 0.00 C ATOM 252 C LEU A 17 33.510 18.964 29.288 1.00 0.00 C ATOM 253 O LEU A 17 32.394 18.684 29.726 1.00 0.00 O ATOM 254 CB LEU A 17 35.255 17.721 27.815 1.00 0.00 C ATOM 255 CG LEU A 17 34.726 16.604 26.896 1.00 0.00 C ATOM 256 CD1 LEU A 17 34.976 16.964 25.431 1.00 0.00 C ATOM 257 CD2 LEU A 17 35.438 15.265 27.129 1.00 0.00 C ATOM 0 H LEU A 17 33.354 16.232 29.315 1.00 0.00 H new ATOM 0 HA LEU A 17 35.423 18.281 29.847 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.145 18.666 27.283 1.00 0.00 H new ATOM 0 HB3 LEU A 17 36.324 17.556 27.954 1.00 0.00 H new ATOM 0 HG LEU A 17 33.665 16.508 27.125 1.00 0.00 H new ATOM 0 HD11 LEU A 17 34.598 16.167 24.791 1.00 0.00 H new ATOM 0 HD12 LEU A 17 34.463 17.895 25.192 1.00 0.00 H new ATOM 0 HD13 LEU A 17 36.046 17.087 25.264 1.00 0.00 H new ATOM 0 HD21 LEU A 17 35.027 14.512 26.456 1.00 0.00 H new ATOM 0 HD22 LEU A 17 36.504 15.381 26.936 1.00 0.00 H new ATOM 0 HD23 LEU A 17 35.289 14.948 28.161 1.00 0.00 H new ATOM 269 N LEU A 18 33.828 20.202 28.912 1.00 0.00 N ATOM 270 CA LEU A 18 32.887 21.330 28.843 1.00 0.00 C ATOM 271 C LEU A 18 32.183 21.437 27.477 1.00 0.00 C ATOM 272 O LEU A 18 32.648 20.905 26.463 1.00 0.00 O ATOM 273 CB LEU A 18 33.634 22.642 29.151 1.00 0.00 C ATOM 274 CG LEU A 18 34.222 22.712 30.566 1.00 0.00 C ATOM 275 CD1 LEU A 18 35.128 23.937 30.689 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.139 22.826 31.638 1.00 0.00 C ATOM 0 H LEU A 18 34.776 20.460 28.638 1.00 0.00 H new ATOM 0 HA LEU A 18 32.111 21.151 29.587 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.440 22.767 28.428 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.949 23.478 29.012 1.00 0.00 H new ATOM 0 HG LEU A 18 34.778 21.788 30.722 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.543 23.983 31.696 1.00 0.00 H new ATOM 0 HD12 LEU A 18 35.939 23.864 29.965 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.548 24.839 30.494 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.605 22.872 32.622 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.555 23.731 31.470 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.484 21.956 31.587 1.00 0.00 H new ATOM 288 N GLY A 19 31.067 22.167 27.470 1.00 0.00 N ATOM 289 CA GLY A 19 30.220 22.409 26.296 1.00 0.00 C ATOM 290 C GLY A 19 29.976 23.892 25.981 1.00 0.00 C ATOM 291 O GLY A 19 29.987 24.741 26.879 1.00 0.00 O ATOM 0 H GLY A 19 30.713 22.623 28.311 1.00 0.00 H new ATOM 0 HA2 GLY A 19 30.681 21.937 25.428 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.258 21.921 26.451 1.00 0.00 H new ATOM 295 N LYS A 20 29.717 24.188 24.698 1.00 0.00 N ATOM 296 CA LYS A 20 29.240 25.487 24.185 1.00 0.00 C ATOM 297 C LYS A 20 28.352 25.325 22.943 1.00 0.00 C ATOM 298 O LYS A 20 28.375 24.278 22.295 1.00 0.00 O ATOM 299 CB LYS A 20 30.400 26.480 23.966 1.00 0.00 C ATOM 300 CG LYS A 20 31.163 26.405 22.632 1.00 0.00 C ATOM 301 CD LYS A 20 31.915 25.088 22.415 1.00 0.00 C ATOM 302 CE LYS A 20 32.605 25.036 21.050 1.00 0.00 C ATOM 303 NZ LYS A 20 33.668 26.057 20.902 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.839 23.500 23.955 1.00 0.00 H new ATOM 0 HA LYS A 20 28.605 25.924 24.956 1.00 0.00 H new ATOM 0 HB2 LYS A 20 30.001 27.489 24.068 1.00 0.00 H new ATOM 0 HB3 LYS A 20 31.120 26.338 24.772 1.00 0.00 H new ATOM 0 HG2 LYS A 20 30.457 26.547 21.814 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.875 27.229 22.586 1.00 0.00 H new ATOM 0 HD2 LYS A 20 32.659 24.962 23.202 1.00 0.00 H new ATOM 0 HD3 LYS A 20 31.217 24.255 22.500 1.00 0.00 H new ATOM 0 HE2 LYS A 20 33.037 24.046 20.904 1.00 0.00 H new ATOM 0 HE3 LYS A 20 31.861 25.178 20.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 34.167 25.910 20.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 33.242 27.006 20.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 34.342 25.973 21.690 1.00 0.00 H new ATOM 317 N CYS A 21 27.570 26.349 22.603 1.00 0.00 N ATOM 318 CA CYS A 21 26.668 26.316 21.450 1.00 0.00 C ATOM 319 C CYS A 21 27.331 26.809 20.147 1.00 0.00 C ATOM 320 O CYS A 21 27.782 27.955 20.059 1.00 0.00 O ATOM 321 CB CYS A 21 25.429 27.143 21.786 1.00 0.00 C ATOM 322 SG CYS A 21 24.378 26.430 23.075 1.00 0.00 S ATOM 0 H CYS A 21 27.543 27.228 23.120 1.00 0.00 H new ATOM 0 HA CYS A 21 26.393 25.279 21.259 1.00 0.00 H new ATOM 0 HB2 CYS A 21 25.746 28.137 22.102 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.836 27.270 20.880 1.00 0.00 H new ATOM 327 N ILE A 22 27.306 25.979 19.104 1.00 0.00 N ATOM 328 CA ILE A 22 27.714 26.299 17.726 1.00 0.00 C ATOM 329 C ILE A 22 26.503 26.113 16.806 1.00 0.00 C ATOM 330 O ILE A 22 25.951 25.015 16.743 1.00 0.00 O ATOM 331 CB ILE A 22 28.895 25.395 17.286 1.00 0.00 C ATOM 332 CG1 ILE A 22 30.149 25.536 18.181 1.00 0.00 C ATOM 333 CG2 ILE A 22 29.257 25.630 15.808 1.00 0.00 C ATOM 334 CD1 ILE A 22 30.830 26.912 18.170 1.00 0.00 C ATOM 0 H ILE A 22 26.985 25.015 19.197 1.00 0.00 H new ATOM 0 HA ILE A 22 28.057 27.332 17.668 1.00 0.00 H new ATOM 0 HB ILE A 22 28.543 24.371 17.407 1.00 0.00 H new ATOM 0 HG12 ILE A 22 29.867 25.300 19.207 1.00 0.00 H new ATOM 0 HG13 ILE A 22 30.879 24.788 17.871 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.088 24.982 15.529 1.00 0.00 H new ATOM 0 HG22 ILE A 22 28.394 25.403 15.182 1.00 0.00 H new ATOM 0 HG23 ILE A 22 29.545 26.671 15.665 1.00 0.00 H new ATOM 0 HD11 ILE A 22 31.696 26.895 18.832 1.00 0.00 H new ATOM 0 HD12 ILE A 22 31.153 27.150 17.156 1.00 0.00 H new ATOM 0 HD13 ILE A 22 30.126 27.669 18.514 1.00 0.00 H new ATOM 346 N GLY A 23 26.071 27.158 16.096 1.00 0.00 N ATOM 347 CA GLY A 23 24.893 27.098 15.222 1.00 0.00 C ATOM 348 C GLY A 23 23.602 26.727 15.965 1.00 0.00 C ATOM 349 O GLY A 23 22.844 25.887 15.475 1.00 0.00 O ATOM 0 H GLY A 23 26.527 28.070 16.110 1.00 0.00 H new ATOM 0 HA2 GLY A 23 24.760 28.065 14.737 1.00 0.00 H new ATOM 0 HA3 GLY A 23 25.072 26.368 14.433 1.00 0.00 H new ATOM 353 N GLU A 24 23.408 27.284 17.166 1.00 0.00 N ATOM 354 CA GLU A 24 22.336 26.966 18.128 1.00 0.00 C ATOM 355 C GLU A 24 22.274 25.483 18.569 1.00 0.00 C ATOM 356 O GLU A 24 21.239 24.997 19.026 1.00 0.00 O ATOM 357 CB GLU A 24 20.976 27.520 17.652 1.00 0.00 C ATOM 358 CG GLU A 24 20.955 29.048 17.459 1.00 0.00 C ATOM 359 CD GLU A 24 20.957 29.860 18.762 1.00 0.00 C ATOM 360 OE1 GLU A 24 21.670 30.885 18.830 1.00 0.00 O ATOM 361 OE2 GLU A 24 20.199 29.553 19.720 1.00 0.00 O1- ATOM 0 H GLU A 24 24.030 28.012 17.517 1.00 0.00 H new ATOM 0 HA GLU A 24 22.600 27.488 19.048 1.00 0.00 H new ATOM 0 HB2 GLU A 24 20.710 27.041 16.710 1.00 0.00 H new ATOM 0 HB3 GLU A 24 20.210 27.245 18.377 1.00 0.00 H new ATOM 0 HG2 GLU A 24 21.822 29.337 16.865 1.00 0.00 H new ATOM 0 HG3 GLU A 24 20.070 29.315 16.882 1.00 0.00 H new ATOM 368 N GLU A 25 23.388 24.752 18.471 1.00 0.00 N ATOM 369 CA GLU A 25 23.477 23.319 18.778 1.00 0.00 C ATOM 370 C GLU A 25 24.734 22.969 19.600 1.00 0.00 C ATOM 371 O GLU A 25 25.758 23.645 19.521 1.00 0.00 O ATOM 372 CB GLU A 25 23.408 22.547 17.445 1.00 0.00 C ATOM 373 CG GLU A 25 23.414 21.019 17.567 1.00 0.00 C ATOM 374 CD GLU A 25 22.359 20.530 18.561 1.00 0.00 C ATOM 375 OE1 GLU A 25 22.693 19.694 19.436 1.00 0.00 O ATOM 376 OE2 GLU A 25 21.211 21.031 18.540 1.00 0.00 O1- ATOM 0 H GLU A 25 24.277 25.150 18.168 1.00 0.00 H new ATOM 0 HA GLU A 25 22.642 23.027 19.414 1.00 0.00 H new ATOM 0 HB2 GLU A 25 22.503 22.848 16.917 1.00 0.00 H new ATOM 0 HB3 GLU A 25 24.253 22.848 16.826 1.00 0.00 H new ATOM 0 HG2 GLU A 25 23.228 20.575 16.589 1.00 0.00 H new ATOM 0 HG3 GLU A 25 24.400 20.683 17.887 1.00 0.00 H new ATOM 383 N CYS A 26 24.659 21.923 20.426 1.00 0.00 N ATOM 384 CA CYS A 26 25.693 21.611 21.414 1.00 0.00 C ATOM 385 C CYS A 26 26.959 20.965 20.822 1.00 0.00 C ATOM 386 O CYS A 26 26.884 19.897 20.197 1.00 0.00 O ATOM 387 CB CYS A 26 25.085 20.701 22.483 1.00 0.00 C ATOM 388 SG CYS A 26 26.198 20.299 23.849 1.00 0.00 S ATOM 0 H CYS A 26 23.878 21.267 20.428 1.00 0.00 H new ATOM 0 HA CYS A 26 26.026 22.558 21.840 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.194 21.182 22.887 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.761 19.774 22.011 1.00 0.00 H new ATOM 393 N GLU A 27 28.123 21.556 21.119 1.00 0.00 N ATOM 394 CA GLU A 27 29.462 21.005 20.873 1.00 0.00 C ATOM 395 C GLU A 27 30.290 20.937 22.167 1.00 0.00 C ATOM 396 O GLU A 27 30.366 21.914 22.913 1.00 0.00 O ATOM 397 CB GLU A 27 30.209 21.828 19.818 1.00 0.00 C ATOM 398 CG GLU A 27 29.716 21.634 18.382 1.00 0.00 C ATOM 399 CD GLU A 27 29.945 20.230 17.790 1.00 0.00 C ATOM 400 OE1 GLU A 27 30.711 19.410 18.372 1.00 0.00 O ATOM 401 OE2 GLU A 27 29.353 19.953 16.717 1.00 0.00 O1- ATOM 0 H GLU A 27 28.159 22.476 21.559 1.00 0.00 H new ATOM 0 HA GLU A 27 29.328 19.990 20.498 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.126 22.884 20.076 1.00 0.00 H new ATOM 0 HB3 GLU A 27 31.268 21.572 19.861 1.00 0.00 H new ATOM 0 HG2 GLU A 27 28.649 21.854 18.349 1.00 0.00 H new ATOM 0 HG3 GLU A 27 30.212 22.365 17.743 1.00 0.00 H new ATOM 408 N CYS A 28 30.946 19.800 22.415 1.00 0.00 N ATOM 409 CA CYS A 28 31.913 19.629 23.505 1.00 0.00 C ATOM 410 C CYS A 28 33.346 19.885 23.022 1.00 0.00 C ATOM 411 O CYS A 28 33.659 19.589 21.864 1.00 0.00 O ATOM 412 CB CYS A 28 31.771 18.233 24.126 1.00 0.00 C ATOM 413 SG CYS A 28 30.069 17.741 24.511 1.00 0.00 S ATOM 0 H CYS A 28 30.818 18.957 21.855 1.00 0.00 H new ATOM 0 HA CYS A 28 31.697 20.368 24.276 1.00 0.00 H new ATOM 0 HB2 CYS A 28 32.200 17.501 23.442 1.00 0.00 H new ATOM 0 HB3 CYS A 28 32.361 18.197 25.042 1.00 0.00 H new ATOM 418 N VAL A 29 34.224 20.397 23.897 1.00 0.00 N ATOM 419 CA VAL A 29 35.619 20.768 23.547 1.00 0.00 C ATOM 420 C VAL A 29 36.672 20.131 24.475 1.00 0.00 C ATOM 421 O VAL A 29 36.457 20.082 25.687 1.00 0.00 O ATOM 422 CB VAL A 29 35.815 22.295 23.471 1.00 0.00 C ATOM 423 CG1 VAL A 29 34.992 22.885 22.322 1.00 0.00 C ATOM 424 CG2 VAL A 29 35.443 23.032 24.766 1.00 0.00 C ATOM 0 H VAL A 29 33.993 20.570 24.875 1.00 0.00 H new ATOM 0 HA VAL A 29 35.782 20.354 22.552 1.00 0.00 H new ATOM 0 HB VAL A 29 36.882 22.443 23.304 1.00 0.00 H new ATOM 0 HG11 VAL A 29 35.142 23.964 22.283 1.00 0.00 H new ATOM 0 HG12 VAL A 29 35.311 22.440 21.380 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.935 22.672 22.484 1.00 0.00 H new ATOM 0 HG21 VAL A 29 35.607 24.102 24.636 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.393 22.852 24.999 1.00 0.00 H new ATOM 0 HG23 VAL A 29 36.064 22.666 25.584 1.00 0.00 H new ATOM 434 N PRO A 30 37.825 19.661 23.949 1.00 0.00 N ATOM 435 CA PRO A 30 38.809 18.870 24.704 1.00 0.00 C ATOM 436 C PRO A 30 39.688 19.696 25.657 1.00 0.00 C ATOM 437 O PRO A 30 40.540 19.123 26.337 1.00 0.00 O ATOM 438 CB PRO A 30 39.683 18.208 23.626 1.00 0.00 C ATOM 439 CG PRO A 30 39.651 19.198 22.462 1.00 0.00 C ATOM 440 CD PRO A 30 38.241 19.776 22.553 1.00 0.00 C ATOM 0 HA PRO A 30 38.293 18.164 25.355 1.00 0.00 H new ATOM 0 HB2 PRO A 30 40.700 18.044 23.982 1.00 0.00 H new ATOM 0 HB3 PRO A 30 39.287 17.235 23.333 1.00 0.00 H new ATOM 0 HG2 PRO A 30 40.413 19.970 22.566 1.00 0.00 H new ATOM 0 HG3 PRO A 30 39.826 18.705 21.506 1.00 0.00 H new ATOM 0 HD2 PRO A 30 38.229 20.817 22.231 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.558 19.232 21.900 1.00 0.00 H new ATOM 448 N TYR A 31 39.555 21.027 25.673 1.00 0.00 N ATOM 449 CA TYR A 31 40.355 21.957 26.488 1.00 0.00 C ATOM 450 C TYR A 31 39.980 21.907 27.977 1.00 0.00 C ATOM 451 O TYR A 31 40.776 21.360 28.779 1.00 0.00 O ATOM 452 CB TYR A 31 40.250 23.374 25.881 1.00 0.00 C ATOM 453 CG TYR A 31 40.285 23.419 24.360 1.00 0.00 C ATOM 454 CD1 TYR A 31 41.344 22.821 23.647 1.00 0.00 C ATOM 455 CD2 TYR A 31 39.219 24.001 23.649 1.00 0.00 C ATOM 456 CE1 TYR A 31 41.309 22.755 22.240 1.00 0.00 C ATOM 457 CE2 TYR A 31 39.189 23.950 22.242 1.00 0.00 C ATOM 458 CZ TYR A 31 40.221 23.306 21.533 1.00 0.00 C ATOM 459 OH TYR A 31 40.155 23.226 20.180 1.00 0.00 O ATOM 460 OXT TYR A 31 38.879 22.381 28.342 1.00 0.00 O1- ATOM 0 H TYR A 31 38.862 21.507 25.098 1.00 0.00 H new ATOM 0 HA TYR A 31 41.400 21.648 26.460 1.00 0.00 H new ATOM 0 HB2 TYR A 31 39.323 23.833 26.223 1.00 0.00 H new ATOM 0 HB3 TYR A 31 41.068 23.982 26.268 1.00 0.00 H new ATOM 0 HD1 TYR A 31 42.187 22.411 24.183 1.00 0.00 H new ATOM 0 HD2 TYR A 31 38.419 24.490 24.186 1.00 0.00 H new ATOM 0 HE1 TYR A 31 42.117 22.281 21.702 1.00 0.00 H new ATOM 0 HE2 TYR A 31 38.371 24.407 21.705 1.00 0.00 H new ATOM 0 HH TYR A 31 39.334 23.660 19.866 1.00 0.00 H new TER 470 TYR A 31