USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 231 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 167:sc= 1.06 (180deg=1.03) USER MOD Single : A 2 SER OG : rot -61:sc= 1.25 USER MOD Single : A 6 ASN : amide:sc= -0.123 K(o=-0.12,f=-1.7) USER MOD Single : A 13 SER OG : rot 69:sc= 0.0327 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 34.539 10.738 23.417 1.00 0.00 N ATOM 2 CA GLY A 1 33.207 10.585 24.019 1.00 0.00 C ATOM 3 C GLY A 1 32.521 9.328 23.523 1.00 0.00 C ATOM 4 O GLY A 1 33.131 8.528 22.817 1.00 0.00 O ATOM 0 H1 GLY A 1 34.892 11.700 23.596 1.00 0.00 H new ATOM 0 H2 GLY A 1 35.191 10.046 23.837 1.00 0.00 H new ATOM 0 H3 GLY A 1 34.477 10.577 22.391 1.00 0.00 H new ATOM 0 HA2 GLY A 1 33.298 10.548 25.105 1.00 0.00 H new ATOM 0 HA3 GLY A 1 32.595 11.455 23.780 1.00 0.00 H new ATOM 10 N SER A 2 31.253 9.134 23.899 1.00 0.00 N ATOM 11 CA SER A 2 30.537 7.873 23.652 1.00 0.00 C ATOM 12 C SER A 2 29.925 7.727 22.249 1.00 0.00 C ATOM 13 O SER A 2 29.800 6.594 21.772 1.00 0.00 O ATOM 14 CB SER A 2 29.494 7.616 24.748 1.00 0.00 C ATOM 15 OG SER A 2 28.330 8.415 24.605 1.00 0.00 O ATOM 0 H SER A 2 30.695 9.840 24.380 1.00 0.00 H new ATOM 0 HA SER A 2 31.305 7.100 23.691 1.00 0.00 H new ATOM 0 HB2 SER A 2 29.210 6.564 24.732 1.00 0.00 H new ATOM 0 HB3 SER A 2 29.943 7.810 25.722 1.00 0.00 H new ATOM 0 HG SER A 2 28.574 9.362 24.666 1.00 0.00 H new ATOM 21 N ALA A 3 29.590 8.832 21.571 1.00 0.00 N ATOM 22 CA ALA A 3 28.910 8.856 20.269 1.00 0.00 C ATOM 23 C ALA A 3 29.237 10.129 19.462 1.00 0.00 C ATOM 24 O ALA A 3 29.193 11.239 20.003 1.00 0.00 O ATOM 25 CB ALA A 3 27.401 8.765 20.511 1.00 0.00 C ATOM 0 H ALA A 3 29.792 9.767 21.926 1.00 0.00 H new ATOM 0 HA ALA A 3 29.261 8.009 19.680 1.00 0.00 H new ATOM 0 HB1 ALA A 3 26.878 8.781 19.555 1.00 0.00 H new ATOM 0 HB2 ALA A 3 27.172 7.837 21.034 1.00 0.00 H new ATOM 0 HB3 ALA A 3 27.078 9.612 21.116 1.00 0.00 H new ATOM 31 N PHE A 4 29.491 9.990 18.154 1.00 0.00 N ATOM 32 CA PHE A 4 30.049 11.055 17.303 1.00 0.00 C ATOM 33 C PHE A 4 29.207 12.346 17.209 1.00 0.00 C ATOM 34 O PHE A 4 27.978 12.320 17.305 1.00 0.00 O ATOM 35 CB PHE A 4 30.360 10.499 15.903 1.00 0.00 C ATOM 36 CG PHE A 4 31.699 9.791 15.804 1.00 0.00 C ATOM 37 CD1 PHE A 4 32.865 10.528 15.525 1.00 0.00 C ATOM 38 CD2 PHE A 4 31.787 8.400 15.995 1.00 0.00 C ATOM 39 CE1 PHE A 4 34.114 9.886 15.449 1.00 0.00 C ATOM 40 CE2 PHE A 4 33.036 7.756 15.917 1.00 0.00 C ATOM 41 CZ PHE A 4 34.197 8.498 15.642 1.00 0.00 C ATOM 0 H PHE A 4 29.313 9.123 17.648 1.00 0.00 H new ATOM 0 HA PHE A 4 30.965 11.370 17.802 1.00 0.00 H new ATOM 0 HB2 PHE A 4 29.571 9.804 15.616 1.00 0.00 H new ATOM 0 HB3 PHE A 4 30.340 11.319 15.185 1.00 0.00 H new ATOM 0 HD1 PHE A 4 32.800 11.595 15.368 1.00 0.00 H new ATOM 0 HD2 PHE A 4 30.896 7.826 16.202 1.00 0.00 H new ATOM 0 HE1 PHE A 4 35.006 10.459 15.243 1.00 0.00 H new ATOM 0 HE2 PHE A 4 33.102 6.689 16.069 1.00 0.00 H new ATOM 0 HZ PHE A 4 35.153 8.000 15.579 1.00 0.00 H new ATOM 51 N CYS A 5 29.892 13.478 17.006 1.00 0.00 N ATOM 52 CA CYS A 5 29.334 14.833 17.013 1.00 0.00 C ATOM 53 C CYS A 5 28.479 15.171 15.773 1.00 0.00 C ATOM 54 O CYS A 5 28.951 15.077 14.634 1.00 0.00 O ATOM 55 CB CYS A 5 30.491 15.836 17.144 1.00 0.00 C ATOM 56 SG CYS A 5 30.007 17.584 17.041 1.00 0.00 S ATOM 0 H CYS A 5 30.896 13.472 16.824 1.00 0.00 H new ATOM 0 HA CYS A 5 28.653 14.895 17.862 1.00 0.00 H new ATOM 0 HB2 CYS A 5 30.991 15.669 18.098 1.00 0.00 H new ATOM 0 HB3 CYS A 5 31.221 15.630 16.361 1.00 0.00 H new ATOM 61 N ASN A 6 27.262 15.670 16.005 1.00 0.00 N ATOM 62 CA ASN A 6 26.371 16.301 15.026 1.00 0.00 C ATOM 63 C ASN A 6 25.634 17.487 15.687 1.00 0.00 C ATOM 64 O ASN A 6 24.567 17.323 16.282 1.00 0.00 O ATOM 65 CB ASN A 6 25.399 15.232 14.490 1.00 0.00 C ATOM 66 CG ASN A 6 24.472 15.759 13.407 1.00 0.00 C ATOM 67 OD1 ASN A 6 24.517 16.913 12.999 1.00 0.00 O ATOM 68 ND2 ASN A 6 23.597 14.923 12.902 1.00 0.00 N ATOM 0 H ASN A 6 26.847 15.643 16.936 1.00 0.00 H new ATOM 0 HA ASN A 6 26.935 16.702 14.184 1.00 0.00 H new ATOM 0 HB2 ASN A 6 25.972 14.394 14.093 1.00 0.00 H new ATOM 0 HB3 ASN A 6 24.801 14.846 15.316 1.00 0.00 H new ATOM 0 HD21 ASN A 6 22.957 15.234 12.172 1.00 0.00 H new ATOM 0 HD22 ASN A 6 23.557 13.961 13.239 1.00 0.00 H new ATOM 75 N LEU A 7 26.200 18.696 15.609 1.00 0.00 N ATOM 76 CA LEU A 7 25.744 19.844 16.407 1.00 0.00 C ATOM 77 C LEU A 7 24.307 20.277 16.059 1.00 0.00 C ATOM 78 O LEU A 7 23.512 20.550 16.959 1.00 0.00 O ATOM 79 CB LEU A 7 26.766 20.981 16.242 1.00 0.00 C ATOM 80 CG LEU A 7 26.427 22.283 16.993 1.00 0.00 C ATOM 81 CD1 LEU A 7 26.338 22.069 18.504 1.00 0.00 C ATOM 82 CD2 LEU A 7 27.511 23.324 16.715 1.00 0.00 C ATOM 0 H LEU A 7 26.985 18.908 14.993 1.00 0.00 H new ATOM 0 HA LEU A 7 25.694 19.556 17.457 1.00 0.00 H new ATOM 0 HB2 LEU A 7 27.738 20.626 16.584 1.00 0.00 H new ATOM 0 HB3 LEU A 7 26.865 21.208 15.180 1.00 0.00 H new ATOM 0 HG LEU A 7 25.454 22.622 16.637 1.00 0.00 H new ATOM 0 HD11 LEU A 7 26.097 23.014 18.992 1.00 0.00 H new ATOM 0 HD12 LEU A 7 25.559 21.339 18.723 1.00 0.00 H new ATOM 0 HD13 LEU A 7 27.294 21.702 18.876 1.00 0.00 H new ATOM 0 HD21 LEU A 7 27.274 24.247 17.245 1.00 0.00 H new ATOM 0 HD22 LEU A 7 28.475 22.946 17.057 1.00 0.00 H new ATOM 0 HD23 LEU A 7 27.559 23.523 15.644 1.00 0.00 H new ATOM 94 N ALA A 8 23.950 20.243 14.775 1.00 0.00 N ATOM 95 CA ALA A 8 22.619 20.589 14.275 1.00 0.00 C ATOM 96 C ALA A 8 21.516 19.585 14.662 1.00 0.00 C ATOM 97 O ALA A 8 20.338 19.905 14.502 1.00 0.00 O ATOM 98 CB ALA A 8 22.707 20.734 12.755 1.00 0.00 C ATOM 0 H ALA A 8 24.595 19.967 14.035 1.00 0.00 H new ATOM 0 HA ALA A 8 22.322 21.525 14.748 1.00 0.00 H new ATOM 0 HB1 ALA A 8 21.726 20.992 12.357 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.419 21.521 12.505 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.039 19.792 12.318 1.00 0.00 H new ATOM 104 N ALA A 9 21.876 18.402 15.174 1.00 0.00 N ATOM 105 CA ALA A 9 20.957 17.463 15.823 1.00 0.00 C ATOM 106 C ALA A 9 21.026 17.551 17.361 1.00 0.00 C ATOM 107 O ALA A 9 20.016 17.354 18.036 1.00 0.00 O ATOM 108 CB ALA A 9 21.278 16.049 15.324 1.00 0.00 C ATOM 0 H ALA A 9 22.838 18.064 15.147 1.00 0.00 H new ATOM 0 HA ALA A 9 19.933 17.724 15.557 1.00 0.00 H new ATOM 0 HB1 ALA A 9 20.604 15.335 15.796 1.00 0.00 H new ATOM 0 HB2 ALA A 9 21.151 16.007 14.242 1.00 0.00 H new ATOM 0 HB3 ALA A 9 22.308 15.798 15.578 1.00 0.00 H new ATOM 114 N CYS A 10 22.194 17.890 17.911 1.00 0.00 N ATOM 115 CA CYS A 10 22.463 17.985 19.348 1.00 0.00 C ATOM 116 C CYS A 10 21.754 19.180 20.002 1.00 0.00 C ATOM 117 O CYS A 10 21.162 19.035 21.072 1.00 0.00 O ATOM 118 CB CYS A 10 23.979 18.081 19.561 1.00 0.00 C ATOM 119 SG CYS A 10 24.485 18.257 21.293 1.00 0.00 S ATOM 0 H CYS A 10 23.012 18.115 17.344 1.00 0.00 H new ATOM 0 HA CYS A 10 22.067 17.090 19.828 1.00 0.00 H new ATOM 0 HB2 CYS A 10 24.449 17.188 19.147 1.00 0.00 H new ATOM 0 HB3 CYS A 10 24.359 18.932 18.996 1.00 0.00 H new ATOM 124 N GLU A 11 21.730 20.341 19.336 1.00 0.00 N ATOM 125 CA GLU A 11 20.900 21.483 19.750 1.00 0.00 C ATOM 126 C GLU A 11 19.431 21.065 19.920 1.00 0.00 C ATOM 127 O GLU A 11 18.803 21.418 20.915 1.00 0.00 O ATOM 128 CB GLU A 11 21.014 22.614 18.711 1.00 0.00 C ATOM 129 CG GLU A 11 22.234 23.520 18.932 1.00 0.00 C ATOM 130 CD GLU A 11 21.936 24.621 19.958 1.00 0.00 C ATOM 131 OE1 GLU A 11 21.720 24.315 21.152 1.00 0.00 O ATOM 132 OE2 GLU A 11 21.865 25.817 19.575 1.00 0.00 O ATOM 0 H GLU A 11 22.283 20.517 18.497 1.00 0.00 H new ATOM 0 HA GLU A 11 21.262 21.841 20.714 1.00 0.00 H new ATOM 0 HB2 GLU A 11 21.070 22.178 17.714 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.109 23.221 18.743 1.00 0.00 H new ATOM 0 HG2 GLU A 11 23.077 22.920 19.275 1.00 0.00 H new ATOM 0 HG3 GLU A 11 22.529 23.973 17.985 1.00 0.00 H new ATOM 139 N LEU A 12 18.904 20.234 19.011 1.00 0.00 N ATOM 140 CA LEU A 12 17.516 19.759 19.046 1.00 0.00 C ATOM 141 C LEU A 12 17.249 18.805 20.223 1.00 0.00 C ATOM 142 O LEU A 12 16.127 18.764 20.734 1.00 0.00 O ATOM 143 CB LEU A 12 17.151 19.055 17.725 1.00 0.00 C ATOM 144 CG LEU A 12 17.659 19.701 16.426 1.00 0.00 C ATOM 145 CD1 LEU A 12 17.177 18.868 15.237 1.00 0.00 C ATOM 146 CD2 LEU A 12 17.153 21.134 16.259 1.00 0.00 C ATOM 0 H LEU A 12 19.437 19.869 18.222 1.00 0.00 H new ATOM 0 HA LEU A 12 16.889 20.641 19.182 1.00 0.00 H new ATOM 0 HB2 LEU A 12 17.533 18.035 17.768 1.00 0.00 H new ATOM 0 HB3 LEU A 12 16.065 18.986 17.667 1.00 0.00 H new ATOM 0 HG LEU A 12 18.748 19.732 16.472 1.00 0.00 H new ATOM 0 HD11 LEU A 12 17.532 19.318 14.310 1.00 0.00 H new ATOM 0 HD12 LEU A 12 17.567 17.854 15.321 1.00 0.00 H new ATOM 0 HD13 LEU A 12 16.087 18.838 15.232 1.00 0.00 H new ATOM 0 HD21 LEU A 12 17.538 21.549 15.328 1.00 0.00 H new ATOM 0 HD22 LEU A 12 16.063 21.134 16.234 1.00 0.00 H new ATOM 0 HD23 LEU A 12 17.497 21.741 17.096 1.00 0.00 H new ATOM 158 N SER A 13 18.258 18.043 20.655 1.00 0.00 N ATOM 159 CA SER A 13 18.187 17.146 21.819 1.00 0.00 C ATOM 160 C SER A 13 18.280 17.929 23.135 1.00 0.00 C ATOM 161 O SER A 13 17.486 17.706 24.051 1.00 0.00 O ATOM 162 CB SER A 13 19.304 16.092 21.747 1.00 0.00 C ATOM 163 OG SER A 13 19.225 15.371 20.529 1.00 0.00 O ATOM 0 H SER A 13 19.169 18.030 20.197 1.00 0.00 H new ATOM 0 HA SER A 13 17.220 16.643 21.796 1.00 0.00 H new ATOM 0 HB2 SER A 13 20.277 16.577 21.827 1.00 0.00 H new ATOM 0 HB3 SER A 13 19.220 15.406 22.590 1.00 0.00 H new ATOM 0 HG SER A 13 19.459 15.962 19.783 1.00 0.00 H new ATOM 169 N CYS A 14 19.202 18.892 23.219 1.00 0.00 N ATOM 170 CA CYS A 14 19.431 19.710 24.411 1.00 0.00 C ATOM 171 C CYS A 14 18.344 20.781 24.635 1.00 0.00 C ATOM 172 O CYS A 14 17.947 21.016 25.780 1.00 0.00 O ATOM 173 CB CYS A 14 20.833 20.325 24.299 1.00 0.00 C ATOM 174 SG CYS A 14 22.206 19.183 24.643 1.00 0.00 S ATOM 0 H CYS A 14 19.822 19.129 22.444 1.00 0.00 H new ATOM 0 HA CYS A 14 19.369 19.073 25.293 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.958 20.726 23.293 1.00 0.00 H new ATOM 0 HB3 CYS A 14 20.900 21.167 24.988 1.00 0.00 H new ATOM 179 N ARG A 15 17.790 21.402 23.580 1.00 0.00 N ATOM 180 CA ARG A 15 16.772 22.457 23.724 1.00 0.00 C ATOM 181 C ARG A 15 15.495 21.959 24.402 1.00 0.00 C ATOM 182 O ARG A 15 14.918 22.702 25.195 1.00 0.00 O ATOM 183 CB ARG A 15 16.480 23.094 22.352 1.00 0.00 C ATOM 184 CG ARG A 15 15.730 24.430 22.443 1.00 0.00 C ATOM 185 CD ARG A 15 16.550 25.580 23.060 1.00 0.00 C ATOM 186 NE ARG A 15 17.485 26.189 22.098 1.00 0.00 N ATOM 187 CZ ARG A 15 18.722 25.835 21.811 1.00 0.00 C ATOM 188 NH1 ARG A 15 19.360 24.880 22.416 1.00 0.00 N ATOM 189 NH2 ARG A 15 19.365 26.456 20.872 1.00 0.00 N ATOM 0 H ARG A 15 18.032 21.190 22.612 1.00 0.00 H new ATOM 0 HA ARG A 15 17.178 23.221 24.387 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.421 23.250 21.825 1.00 0.00 H new ATOM 0 HB3 ARG A 15 15.893 22.397 21.755 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.412 24.723 21.442 1.00 0.00 H new ATOM 0 HG3 ARG A 15 14.826 24.286 23.035 1.00 0.00 H new ATOM 0 HD2 ARG A 15 15.870 26.345 23.435 1.00 0.00 H new ATOM 0 HD3 ARG A 15 17.110 25.204 23.916 1.00 0.00 H new ATOM 0 HE ARG A 15 17.126 26.994 21.584 1.00 0.00 H new ATOM 0 HH11 ARG A 15 18.904 24.354 23.162 1.00 0.00 H new ATOM 0 HH12 ARG A 15 20.318 24.655 22.146 1.00 0.00 H new ATOM 0 HH21 ARG A 15 18.914 27.214 20.360 1.00 0.00 H new ATOM 0 HH22 ARG A 15 20.322 26.187 20.645 1.00 0.00 H new ATOM 203 N SER A 16 15.120 20.691 24.209 1.00 0.00 N ATOM 204 CA SER A 16 13.978 20.051 24.887 1.00 0.00 C ATOM 205 C SER A 16 14.131 19.962 26.415 1.00 0.00 C ATOM 206 O SER A 16 13.136 19.770 27.116 1.00 0.00 O ATOM 207 CB SER A 16 13.751 18.643 24.319 1.00 0.00 C ATOM 208 OG SER A 16 13.507 18.723 22.929 1.00 0.00 O ATOM 0 H SER A 16 15.607 20.066 23.567 1.00 0.00 H new ATOM 0 HA SER A 16 13.118 20.692 24.693 1.00 0.00 H new ATOM 0 HB2 SER A 16 14.624 18.019 24.509 1.00 0.00 H new ATOM 0 HB3 SER A 16 12.906 18.170 24.820 1.00 0.00 H new ATOM 0 HG SER A 16 13.364 17.823 22.570 1.00 0.00 H new ATOM 214 N LEU A 17 15.348 20.143 26.945 1.00 0.00 N ATOM 215 CA LEU A 17 15.652 20.159 28.385 1.00 0.00 C ATOM 216 C LEU A 17 15.663 21.587 28.970 1.00 0.00 C ATOM 217 O LEU A 17 15.626 21.744 30.193 1.00 0.00 O ATOM 218 CB LEU A 17 17.010 19.470 28.649 1.00 0.00 C ATOM 219 CG LEU A 17 17.348 18.234 27.797 1.00 0.00 C ATOM 220 CD1 LEU A 17 18.725 17.695 28.183 1.00 0.00 C ATOM 221 CD2 LEU A 17 16.328 17.104 27.955 1.00 0.00 C ATOM 0 H LEU A 17 16.175 20.287 26.366 1.00 0.00 H new ATOM 0 HA LEU A 17 14.856 19.610 28.887 1.00 0.00 H new ATOM 0 HB2 LEU A 17 17.798 20.208 28.501 1.00 0.00 H new ATOM 0 HB3 LEU A 17 17.042 19.176 29.698 1.00 0.00 H new ATOM 0 HG LEU A 17 17.331 18.563 26.758 1.00 0.00 H new ATOM 0 HD11 LEU A 17 18.957 16.820 27.575 1.00 0.00 H new ATOM 0 HD12 LEU A 17 19.478 18.465 28.013 1.00 0.00 H new ATOM 0 HD13 LEU A 17 18.724 17.415 29.236 1.00 0.00 H new ATOM 0 HD21 LEU A 17 16.620 16.260 27.330 1.00 0.00 H new ATOM 0 HD22 LEU A 17 16.293 16.788 28.998 1.00 0.00 H new ATOM 0 HD23 LEU A 17 15.343 17.458 27.650 1.00 0.00 H new ATOM 233 N GLY A 18 15.719 22.614 28.109 1.00 0.00 N ATOM 234 CA GLY A 18 15.724 24.037 28.475 1.00 0.00 C ATOM 235 C GLY A 18 17.047 24.798 28.278 1.00 0.00 C ATOM 236 O GLY A 18 17.136 25.952 28.710 1.00 0.00 O ATOM 0 H GLY A 18 15.764 22.470 27.100 1.00 0.00 H new ATOM 0 HA2 GLY A 18 14.952 24.541 27.893 1.00 0.00 H new ATOM 0 HA3 GLY A 18 15.437 24.119 29.523 1.00 0.00 H new ATOM 240 N LEU A 19 18.069 24.188 27.656 1.00 0.00 N ATOM 241 CA LEU A 19 19.423 24.771 27.523 1.00 0.00 C ATOM 242 C LEU A 19 20.060 24.572 26.130 1.00 0.00 C ATOM 243 O LEU A 19 19.421 24.059 25.206 1.00 0.00 O ATOM 244 CB LEU A 19 20.300 24.293 28.709 1.00 0.00 C ATOM 245 CG LEU A 19 20.967 22.900 28.653 1.00 0.00 C ATOM 246 CD1 LEU A 19 21.173 22.348 30.064 1.00 0.00 C ATOM 247 CD2 LEU A 19 20.194 21.848 27.862 1.00 0.00 C ATOM 0 H LEU A 19 17.982 23.267 27.226 1.00 0.00 H new ATOM 0 HA LEU A 19 19.340 25.856 27.585 1.00 0.00 H new ATOM 0 HB2 LEU A 19 21.093 25.029 28.846 1.00 0.00 H new ATOM 0 HB3 LEU A 19 19.680 24.322 29.605 1.00 0.00 H new ATOM 0 HG LEU A 19 21.910 23.075 28.135 1.00 0.00 H new ATOM 0 HD11 LEU A 19 21.644 21.367 30.006 1.00 0.00 H new ATOM 0 HD12 LEU A 19 21.814 23.025 30.629 1.00 0.00 H new ATOM 0 HD13 LEU A 19 20.209 22.259 30.564 1.00 0.00 H new ATOM 0 HD21 LEU A 19 20.741 20.905 27.880 1.00 0.00 H new ATOM 0 HD22 LEU A 19 19.211 21.706 28.310 1.00 0.00 H new ATOM 0 HD23 LEU A 19 20.078 22.181 26.831 1.00 0.00 H new ATOM 259 N LEU A 20 21.324 24.987 25.976 1.00 0.00 N ATOM 260 CA LEU A 20 22.074 24.913 24.715 1.00 0.00 C ATOM 261 C LEU A 20 22.844 23.589 24.602 1.00 0.00 C ATOM 262 O LEU A 20 23.348 23.076 25.606 1.00 0.00 O ATOM 263 CB LEU A 20 23.009 26.126 24.540 1.00 0.00 C ATOM 264 CG LEU A 20 22.397 27.511 24.833 1.00 0.00 C ATOM 265 CD1 LEU A 20 23.448 28.601 24.625 1.00 0.00 C ATOM 266 CD2 LEU A 20 21.193 27.816 23.945 1.00 0.00 C ATOM 0 H LEU A 20 21.865 25.392 26.740 1.00 0.00 H new ATOM 0 HA LEU A 20 21.350 24.943 23.901 1.00 0.00 H new ATOM 0 HB2 LEU A 20 23.872 25.989 25.192 1.00 0.00 H new ATOM 0 HB3 LEU A 20 23.380 26.126 23.515 1.00 0.00 H new ATOM 0 HG LEU A 20 22.059 27.494 25.869 1.00 0.00 H new ATOM 0 HD11 LEU A 20 23.007 29.576 24.834 1.00 0.00 H new ATOM 0 HD12 LEU A 20 24.288 28.430 25.299 1.00 0.00 H new ATOM 0 HD13 LEU A 20 23.800 28.575 23.594 1.00 0.00 H new ATOM 0 HD21 LEU A 20 20.800 28.802 24.191 1.00 0.00 H new ATOM 0 HD22 LEU A 20 21.499 27.798 22.899 1.00 0.00 H new ATOM 0 HD23 LEU A 20 20.420 27.065 24.110 1.00 0.00 H new ATOM 278 N GLY A 21 22.945 23.046 23.388 1.00 0.00 N ATOM 279 CA GLY A 21 23.667 21.806 23.094 1.00 0.00 C ATOM 280 C GLY A 21 25.022 22.042 22.442 1.00 0.00 C ATOM 281 O GLY A 21 25.127 22.810 21.484 1.00 0.00 O ATOM 0 H GLY A 21 22.517 23.465 22.562 1.00 0.00 H new ATOM 0 HA2 GLY A 21 23.808 21.247 24.019 1.00 0.00 H new ATOM 0 HA3 GLY A 21 23.058 21.185 22.437 1.00 0.00 H new ATOM 285 N LYS A 22 26.053 21.365 22.958 1.00 0.00 N ATOM 286 CA LYS A 22 27.425 21.370 22.390 1.00 0.00 C ATOM 287 C LYS A 22 28.049 19.971 22.253 1.00 0.00 C ATOM 288 O LYS A 22 27.634 19.012 22.896 1.00 0.00 O ATOM 289 CB LYS A 22 28.337 22.291 23.229 1.00 0.00 C ATOM 290 CG LYS A 22 28.004 23.791 23.160 1.00 0.00 C ATOM 291 CD LYS A 22 28.247 24.424 21.779 1.00 0.00 C ATOM 292 CE LYS A 22 27.965 25.930 21.869 1.00 0.00 C ATOM 293 NZ LYS A 22 28.090 26.616 20.562 1.00 0.00 N ATOM 0 H LYS A 22 25.967 20.787 23.794 1.00 0.00 H new ATOM 0 HA LYS A 22 27.337 21.754 21.374 1.00 0.00 H new ATOM 0 HB2 LYS A 22 28.287 21.973 24.270 1.00 0.00 H new ATOM 0 HB3 LYS A 22 29.367 22.150 22.902 1.00 0.00 H new ATOM 0 HG2 LYS A 22 26.959 23.933 23.435 1.00 0.00 H new ATOM 0 HG3 LYS A 22 28.603 24.320 23.901 1.00 0.00 H new ATOM 0 HD2 LYS A 22 29.275 24.251 21.460 1.00 0.00 H new ATOM 0 HD3 LYS A 22 27.600 23.963 21.033 1.00 0.00 H new ATOM 0 HE2 LYS A 22 26.959 26.084 22.260 1.00 0.00 H new ATOM 0 HE3 LYS A 22 28.657 26.383 22.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 27.889 27.629 20.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 29.056 26.495 20.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 27.412 26.206 19.888 1.00 0.00 H new ATOM 307 N CYS A 23 29.095 19.852 21.434 1.00 0.00 N ATOM 308 CA CYS A 23 29.941 18.663 21.357 1.00 0.00 C ATOM 309 C CYS A 23 31.135 18.777 22.328 1.00 0.00 C ATOM 310 O CYS A 23 32.140 19.425 22.009 1.00 0.00 O ATOM 311 CB CYS A 23 30.372 18.447 19.906 1.00 0.00 C ATOM 312 SG CYS A 23 29.032 17.966 18.784 1.00 0.00 S ATOM 0 H CYS A 23 29.382 20.593 20.795 1.00 0.00 H new ATOM 0 HA CYS A 23 29.379 17.784 21.672 1.00 0.00 H new ATOM 0 HB2 CYS A 23 30.826 19.366 19.535 1.00 0.00 H new ATOM 0 HB3 CYS A 23 31.143 17.677 19.881 1.00 0.00 H new ATOM 317 N ILE A 24 31.024 18.144 23.505 1.00 0.00 N ATOM 318 CA ILE A 24 31.982 18.224 24.627 1.00 0.00 C ATOM 319 C ILE A 24 32.585 16.838 24.902 1.00 0.00 C ATOM 320 O ILE A 24 31.868 15.872 25.176 1.00 0.00 O ATOM 321 CB ILE A 24 31.315 18.813 25.894 1.00 0.00 C ATOM 322 CG1 ILE A 24 30.584 20.156 25.656 1.00 0.00 C ATOM 323 CG2 ILE A 24 32.337 18.956 27.037 1.00 0.00 C ATOM 324 CD1 ILE A 24 31.468 21.314 25.172 1.00 0.00 C ATOM 0 H ILE A 24 30.232 17.536 23.714 1.00 0.00 H new ATOM 0 HA ILE A 24 32.789 18.901 24.347 1.00 0.00 H new ATOM 0 HB ILE A 24 30.546 18.095 26.178 1.00 0.00 H new ATOM 0 HG12 ILE A 24 29.794 19.994 24.923 1.00 0.00 H new ATOM 0 HG13 ILE A 24 30.100 20.456 26.585 1.00 0.00 H new ATOM 0 HG21 ILE A 24 31.844 19.372 27.916 1.00 0.00 H new ATOM 0 HG22 ILE A 24 32.749 17.977 27.281 1.00 0.00 H new ATOM 0 HG23 ILE A 24 33.142 19.621 26.724 1.00 0.00 H new ATOM 0 HD11 ILE A 24 30.857 22.206 25.037 1.00 0.00 H new ATOM 0 HD12 ILE A 24 32.243 21.514 25.912 1.00 0.00 H new ATOM 0 HD13 ILE A 24 31.932 21.045 24.223 1.00 0.00 H new ATOM 336 N GLY A 25 33.909 16.716 24.781 1.00 0.00 N ATOM 337 CA GLY A 25 34.557 15.406 24.631 1.00 0.00 C ATOM 338 C GLY A 25 34.098 14.705 23.346 1.00 0.00 C ATOM 339 O GLY A 25 33.833 13.505 23.347 1.00 0.00 O ATOM 0 H GLY A 25 34.555 17.506 24.784 1.00 0.00 H new ATOM 0 HA2 GLY A 25 35.639 15.533 24.613 1.00 0.00 H new ATOM 0 HA3 GLY A 25 34.324 14.781 25.493 1.00 0.00 H new ATOM 343 N GLU A 26 33.911 15.493 22.282 1.00 0.00 N ATOM 344 CA GLU A 26 33.407 15.112 20.953 1.00 0.00 C ATOM 345 C GLU A 26 32.126 14.239 20.923 1.00 0.00 C ATOM 346 O GLU A 26 31.936 13.432 20.011 1.00 0.00 O ATOM 347 CB GLU A 26 34.568 14.733 20.003 1.00 0.00 C ATOM 348 CG GLU A 26 35.470 13.538 20.361 1.00 0.00 C ATOM 349 CD GLU A 26 34.977 12.190 19.828 1.00 0.00 C ATOM 350 OE1 GLU A 26 34.971 11.969 18.591 1.00 0.00 O ATOM 351 OE2 GLU A 26 34.653 11.282 20.627 1.00 0.00 O ATOM 0 H GLU A 26 34.123 16.490 22.328 1.00 0.00 H new ATOM 0 HA GLU A 26 32.971 16.009 20.512 1.00 0.00 H new ATOM 0 HB2 GLU A 26 34.138 14.537 19.021 1.00 0.00 H new ATOM 0 HB3 GLU A 26 35.209 15.609 19.902 1.00 0.00 H new ATOM 0 HG2 GLU A 26 36.471 13.725 19.972 1.00 0.00 H new ATOM 0 HG3 GLU A 26 35.556 13.476 21.446 1.00 0.00 H new ATOM 358 N GLU A 27 31.212 14.440 21.883 1.00 0.00 N ATOM 359 CA GLU A 27 29.831 13.913 21.898 1.00 0.00 C ATOM 360 C GLU A 27 28.812 14.975 22.356 1.00 0.00 C ATOM 361 O GLU A 27 29.190 15.935 23.028 1.00 0.00 O ATOM 362 CB GLU A 27 29.725 12.674 22.806 1.00 0.00 C ATOM 363 CG GLU A 27 29.786 12.999 24.304 1.00 0.00 C ATOM 364 CD GLU A 27 29.839 11.723 25.134 1.00 0.00 C ATOM 365 OE1 GLU A 27 28.838 10.973 25.182 1.00 0.00 O ATOM 366 OE2 GLU A 27 30.896 11.437 25.742 1.00 0.00 O ATOM 0 H GLU A 27 31.420 14.999 22.710 1.00 0.00 H new ATOM 0 HA GLU A 27 29.592 13.631 20.873 1.00 0.00 H new ATOM 0 HB2 GLU A 27 28.789 12.158 22.593 1.00 0.00 H new ATOM 0 HB3 GLU A 27 30.532 11.984 22.560 1.00 0.00 H new ATOM 0 HG2 GLU A 27 30.664 13.610 24.512 1.00 0.00 H new ATOM 0 HG3 GLU A 27 28.914 13.587 24.589 1.00 0.00 H new ATOM 373 N CYS A 28 27.520 14.793 22.053 1.00 0.00 N ATOM 374 CA CYS A 28 26.464 15.718 22.476 1.00 0.00 C ATOM 375 C CYS A 28 26.283 15.748 24.001 1.00 0.00 C ATOM 376 O CYS A 28 25.858 14.756 24.606 1.00 0.00 O ATOM 377 CB CYS A 28 25.131 15.358 21.810 1.00 0.00 C ATOM 378 SG CYS A 28 23.806 16.542 22.158 1.00 0.00 S ATOM 0 H CYS A 28 27.179 14.001 21.508 1.00 0.00 H new ATOM 0 HA CYS A 28 26.778 16.712 22.159 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.278 15.296 20.732 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.821 14.369 22.147 1.00 0.00 H new ATOM 383 N LYS A 29 26.552 16.909 24.599 1.00 0.00 N ATOM 384 CA LYS A 29 26.317 17.269 26.006 1.00 0.00 C ATOM 385 C LYS A 29 25.879 18.734 26.104 1.00 0.00 C ATOM 386 O LYS A 29 26.213 19.554 25.252 1.00 0.00 O ATOM 387 CB LYS A 29 27.601 17.034 26.819 1.00 0.00 C ATOM 388 CG LYS A 29 27.811 15.556 27.177 1.00 0.00 C ATOM 389 CD LYS A 29 29.127 15.361 27.936 1.00 0.00 C ATOM 390 CE LYS A 29 29.219 13.936 28.481 1.00 0.00 C ATOM 391 NZ LYS A 29 30.544 13.680 29.085 1.00 0.00 N ATOM 0 H LYS A 29 26.970 17.681 24.079 1.00 0.00 H new ATOM 0 HA LYS A 29 25.523 16.643 26.413 1.00 0.00 H new ATOM 0 HB2 LYS A 29 28.458 17.391 26.248 1.00 0.00 H new ATOM 0 HB3 LYS A 29 27.560 17.624 27.735 1.00 0.00 H new ATOM 0 HG2 LYS A 29 26.979 15.203 27.786 1.00 0.00 H new ATOM 0 HG3 LYS A 29 27.818 14.955 26.268 1.00 0.00 H new ATOM 0 HD2 LYS A 29 29.970 15.559 27.274 1.00 0.00 H new ATOM 0 HD3 LYS A 29 29.191 16.076 28.756 1.00 0.00 H new ATOM 0 HE2 LYS A 29 28.440 13.778 29.226 1.00 0.00 H new ATOM 0 HE3 LYS A 29 29.039 13.223 27.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 30.578 12.705 29.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 31.284 13.809 28.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 30.703 14.346 29.868 1.00 0.00 H new ATOM 405 N CYS A 30 25.133 19.092 27.142 1.00 0.00 N ATOM 406 CA CYS A 30 24.510 20.410 27.227 1.00 0.00 C ATOM 407 C CYS A 30 25.201 21.347 28.243 1.00 0.00 C ATOM 408 O CYS A 30 25.912 20.899 29.154 1.00 0.00 O ATOM 409 CB CYS A 30 23.013 20.236 27.461 1.00 0.00 C ATOM 410 SG CYS A 30 22.145 18.845 26.654 1.00 0.00 S ATOM 0 H CYS A 30 24.943 18.486 27.940 1.00 0.00 H new ATOM 0 HA CYS A 30 24.646 20.928 26.277 1.00 0.00 H new ATOM 0 HB2 CYS A 30 22.857 20.142 28.536 1.00 0.00 H new ATOM 0 HB3 CYS A 30 22.522 21.157 27.147 1.00 0.00 H new ATOM 415 N VAL A 31 25.032 22.663 28.064 1.00 0.00 N ATOM 416 CA VAL A 31 25.874 23.685 28.732 1.00 0.00 C ATOM 417 C VAL A 31 25.423 24.089 30.157 1.00 0.00 C ATOM 418 O VAL A 31 24.219 24.140 30.439 1.00 0.00 O ATOM 419 CB VAL A 31 26.062 24.940 27.853 1.00 0.00 C ATOM 420 CG1 VAL A 31 26.588 24.596 26.455 1.00 0.00 C ATOM 421 CG2 VAL A 31 24.775 25.755 27.727 1.00 0.00 C ATOM 0 H VAL A 31 24.313 23.056 27.456 1.00 0.00 H new ATOM 0 HA VAL A 31 26.833 23.184 28.861 1.00 0.00 H new ATOM 0 HB VAL A 31 26.809 25.547 28.365 1.00 0.00 H new ATOM 0 HG11 VAL A 31 26.704 25.511 25.874 1.00 0.00 H new ATOM 0 HG12 VAL A 31 27.553 24.097 26.542 1.00 0.00 H new ATOM 0 HG13 VAL A 31 25.882 23.935 25.953 1.00 0.00 H new ATOM 0 HG21 VAL A 31 24.957 26.628 27.100 1.00 0.00 H new ATOM 0 HG22 VAL A 31 23.997 25.139 27.275 1.00 0.00 H new ATOM 0 HG23 VAL A 31 24.452 26.080 28.716 1.00 0.00 H new ATOM 431 N PRO A 32 26.355 24.483 31.051 1.00 0.00 N ATOM 432 CA PRO A 32 26.087 24.979 32.409 1.00 0.00 C ATOM 433 C PRO A 32 25.769 26.494 32.428 1.00 0.00 C ATOM 434 O PRO A 32 26.271 27.250 33.270 1.00 0.00 O ATOM 435 CB PRO A 32 27.353 24.598 33.188 1.00 0.00 C ATOM 436 CG PRO A 32 28.451 24.869 32.159 1.00 0.00 C ATOM 437 CD PRO A 32 27.798 24.430 30.846 1.00 0.00 C ATOM 0 HA PRO A 32 25.195 24.542 32.858 1.00 0.00 H new ATOM 0 HB2 PRO A 32 27.477 25.203 34.086 1.00 0.00 H new ATOM 0 HB3 PRO A 32 27.339 23.555 33.505 1.00 0.00 H new ATOM 0 HG2 PRO A 32 28.735 25.921 32.138 1.00 0.00 H new ATOM 0 HG3 PRO A 32 29.355 24.299 32.372 1.00 0.00 H new ATOM 0 HD2 PRO A 32 28.096 25.086 30.028 1.00 0.00 H new ATOM 0 HD3 PRO A 32 28.113 23.422 30.576 1.00 0.00 H new ATOM 445 N TYR A 33 24.981 26.949 31.445 1.00 0.00 N ATOM 446 CA TYR A 33 24.626 28.342 31.137 1.00 0.00 C ATOM 447 C TYR A 33 23.131 28.454 30.831 1.00 0.00 C ATOM 448 O TYR A 33 22.477 29.351 31.405 1.00 0.00 O ATOM 449 CB TYR A 33 25.515 28.836 29.977 1.00 0.00 C ATOM 450 CG TYR A 33 25.129 30.162 29.344 1.00 0.00 C ATOM 451 CD1 TYR A 33 24.210 30.190 28.277 1.00 0.00 C ATOM 452 CD2 TYR A 33 25.725 31.364 29.774 1.00 0.00 C ATOM 453 CE1 TYR A 33 23.895 31.407 27.641 1.00 0.00 C ATOM 454 CE2 TYR A 33 25.407 32.586 29.146 1.00 0.00 C ATOM 455 CZ TYR A 33 24.494 32.611 28.069 1.00 0.00 C ATOM 456 OH TYR A 33 24.192 33.781 27.442 1.00 0.00 O ATOM 457 OXT TYR A 33 22.600 27.603 30.083 1.00 0.00 O ATOM 0 H TYR A 33 24.540 26.301 30.792 1.00 0.00 H new ATOM 0 HA TYR A 33 24.811 28.985 31.998 1.00 0.00 H new ATOM 0 HB2 TYR A 33 26.539 28.918 30.343 1.00 0.00 H new ATOM 0 HB3 TYR A 33 25.515 28.073 29.198 1.00 0.00 H new ATOM 0 HD1 TYR A 33 23.744 29.274 27.945 1.00 0.00 H new ATOM 0 HD2 TYR A 33 26.431 31.349 30.591 1.00 0.00 H new ATOM 0 HE1 TYR A 33 23.191 31.419 26.822 1.00 0.00 H new ATOM 0 HE2 TYR A 33 25.862 33.503 29.489 1.00 0.00 H new ATOM 0 HH TYR A 33 24.689 34.514 27.861 1.00 0.00 H new TER 467 TYR A 33