USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 223 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 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 69:sc= 0.33 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 27 LYS NZ :NH3+ -161:sc= 1.07 (180deg=0.814) USER MOD Single : A 31 TYR OH : rot -21:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 12.171 24.185 19.711 1.00 0.00 N ATOM 34 CA CYS A 3 12.905 24.565 18.500 1.00 0.00 C ATOM 35 C CYS A 3 12.807 23.486 17.397 1.00 0.00 C ATOM 36 O CYS A 3 12.227 22.418 17.616 1.00 0.00 O ATOM 37 CB CYS A 3 14.347 24.963 18.866 1.00 0.00 C ATOM 38 SG CYS A 3 14.595 26.611 19.585 1.00 0.00 S ATOM 0 HA CYS A 3 12.436 25.445 18.059 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.733 24.226 19.570 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.956 24.892 17.965 1.00 0.00 H new ATOM 43 N ASN A 4 13.407 23.747 16.227 1.00 0.00 N ATOM 44 CA ASN A 4 13.533 22.826 15.084 1.00 0.00 C ATOM 45 C ASN A 4 14.602 21.737 15.329 1.00 0.00 C ATOM 46 O ASN A 4 15.509 21.500 14.532 1.00 0.00 O ATOM 47 CB ASN A 4 13.774 23.657 13.813 1.00 0.00 C ATOM 48 CG ASN A 4 12.529 24.421 13.396 1.00 0.00 C ATOM 49 OD1 ASN A 4 12.221 25.494 13.905 1.00 0.00 O ATOM 50 ND2 ASN A 4 11.729 23.854 12.528 1.00 0.00 N ATOM 0 H ASN A 4 13.840 24.652 16.041 1.00 0.00 H new ATOM 0 HA ASN A 4 12.607 22.266 14.953 1.00 0.00 H new ATOM 0 HB2 ASN A 4 14.590 24.358 13.986 1.00 0.00 H new ATOM 0 HB3 ASN A 4 14.086 22.999 13.002 1.00 0.00 H new ATOM 0 HD21 ASN A 4 10.850 24.304 12.275 1.00 0.00 H new ATOM 0 HD22 ASN A 4 11.985 22.962 12.105 1.00 0.00 H new ATOM 57 N LEU A 5 14.531 21.108 16.500 1.00 0.00 N ATOM 58 CA LEU A 5 15.620 20.386 17.150 1.00 0.00 C ATOM 59 C LEU A 5 16.013 19.087 16.445 1.00 0.00 C ATOM 60 O LEU A 5 17.206 18.806 16.334 1.00 0.00 O ATOM 61 CB LEU A 5 15.211 20.170 18.615 1.00 0.00 C ATOM 62 CG LEU A 5 15.135 21.509 19.375 1.00 0.00 C ATOM 63 CD1 LEU A 5 14.308 21.367 20.651 1.00 0.00 C ATOM 64 CD2 LEU A 5 16.540 22.003 19.733 1.00 0.00 C ATOM 0 H LEU A 5 13.670 21.088 17.047 1.00 0.00 H new ATOM 0 HA LEU A 5 16.530 20.983 17.093 1.00 0.00 H new ATOM 0 HB2 LEU A 5 14.243 19.670 18.655 1.00 0.00 H new ATOM 0 HB3 LEU A 5 15.930 19.512 19.103 1.00 0.00 H new ATOM 0 HG LEU A 5 14.652 22.235 18.721 1.00 0.00 H new ATOM 0 HD11 LEU A 5 14.270 22.326 21.168 1.00 0.00 H new ATOM 0 HD12 LEU A 5 13.296 21.052 20.396 1.00 0.00 H new ATOM 0 HD13 LEU A 5 14.767 20.622 21.301 1.00 0.00 H new ATOM 0 HD21 LEU A 5 16.467 22.949 20.269 1.00 0.00 H new ATOM 0 HD22 LEU A 5 17.035 21.265 20.364 1.00 0.00 H new ATOM 0 HD23 LEU A 5 17.119 22.146 18.821 1.00 0.00 H new ATOM 76 N ARG A 6 15.049 18.347 15.887 1.00 0.00 N ATOM 77 CA ARG A 6 15.319 17.157 15.052 1.00 0.00 C ATOM 78 C ARG A 6 16.179 17.461 13.827 1.00 0.00 C ATOM 79 O ARG A 6 16.891 16.562 13.373 1.00 0.00 O ATOM 80 CB ARG A 6 14.017 16.480 14.593 1.00 0.00 C ATOM 81 CG ARG A 6 13.160 15.826 15.693 1.00 0.00 C ATOM 82 CD ARG A 6 13.938 14.953 16.693 1.00 0.00 C ATOM 83 NE ARG A 6 14.275 15.714 17.910 1.00 0.00 N ATOM 84 CZ ARG A 6 15.453 15.951 18.458 1.00 0.00 C ATOM 85 NH1 ARG A 6 16.586 15.507 18.000 1.00 0.00 N ATOM 86 NH2 ARG A 6 15.545 16.690 19.520 1.00 0.00 N ATOM 0 H ARG A 6 14.056 18.551 15.998 1.00 0.00 H new ATOM 0 HA ARG A 6 15.880 16.480 15.696 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.407 17.225 14.082 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.270 15.716 13.858 1.00 0.00 H new ATOM 0 HG2 ARG A 6 12.644 16.611 16.245 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.394 15.213 15.219 1.00 0.00 H new ATOM 0 HD2 ARG A 6 13.342 14.080 16.959 1.00 0.00 H new ATOM 0 HD3 ARG A 6 14.851 14.585 16.226 1.00 0.00 H new ATOM 0 HE ARG A 6 13.479 16.118 18.403 1.00 0.00 H new ATOM 0 HH11 ARG A 6 16.605 14.931 17.159 1.00 0.00 H new ATOM 0 HH12 ARG A 6 17.455 15.735 18.482 1.00 0.00 H new ATOM 0 HH21 ARG A 6 14.705 17.092 19.936 1.00 0.00 H new ATOM 0 HH22 ARG A 6 16.458 16.870 19.939 1.00 0.00 H new ATOM 100 N ARG A 7 16.153 18.702 13.322 1.00 0.00 N ATOM 101 CA ARG A 7 17.100 19.197 12.317 1.00 0.00 C ATOM 102 C ARG A 7 18.375 19.710 12.987 1.00 0.00 C ATOM 103 O ARG A 7 19.449 19.154 12.772 1.00 0.00 O ATOM 104 CB ARG A 7 16.411 20.256 11.430 1.00 0.00 C ATOM 105 CG ARG A 7 17.250 20.660 10.205 1.00 0.00 C ATOM 106 CD ARG A 7 17.363 19.558 9.146 1.00 0.00 C ATOM 107 NE ARG A 7 16.058 19.272 8.530 1.00 0.00 N ATOM 108 CZ ARG A 7 15.410 18.123 8.527 1.00 0.00 C ATOM 109 NH1 ARG A 7 15.912 17.003 8.962 1.00 0.00 N ATOM 110 NH2 ARG A 7 14.192 18.061 8.085 1.00 0.00 N ATOM 0 H ARG A 7 15.464 19.399 13.605 1.00 0.00 H new ATOM 0 HA ARG A 7 17.408 18.381 11.663 1.00 0.00 H new ATOM 0 HB2 ARG A 7 15.450 19.868 11.092 1.00 0.00 H new ATOM 0 HB3 ARG A 7 16.204 21.143 12.029 1.00 0.00 H new ATOM 0 HG2 ARG A 7 16.808 21.546 9.749 1.00 0.00 H new ATOM 0 HG3 ARG A 7 18.251 20.937 10.536 1.00 0.00 H new ATOM 0 HD2 ARG A 7 18.072 19.862 8.376 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.758 18.651 9.603 1.00 0.00 H new ATOM 0 HE ARG A 7 15.603 20.050 8.051 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.862 16.980 9.334 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.356 16.149 8.931 1.00 0.00 H new ATOM 0 HH21 ARG A 7 13.732 18.903 7.738 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.694 17.171 8.084 1.00 0.00 H new ATOM 124 N CYS A 8 18.262 20.729 13.838 1.00 0.00 N ATOM 125 CA CYS A 8 19.384 21.475 14.390 1.00 0.00 C ATOM 126 C CYS A 8 20.413 20.619 15.146 1.00 0.00 C ATOM 127 O CYS A 8 21.616 20.826 14.994 1.00 0.00 O ATOM 128 CB CYS A 8 18.793 22.512 15.334 1.00 0.00 C ATOM 129 SG CYS A 8 17.679 23.721 14.584 1.00 0.00 S ATOM 0 H CYS A 8 17.358 21.066 14.170 1.00 0.00 H new ATOM 0 HA CYS A 8 19.938 21.914 13.560 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.252 21.990 16.123 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.613 23.049 15.811 1.00 0.00 H new ATOM 134 N GLU A 9 19.967 19.632 15.929 1.00 0.00 N ATOM 135 CA GLU A 9 20.866 18.763 16.700 1.00 0.00 C ATOM 136 C GLU A 9 21.736 17.849 15.814 1.00 0.00 C ATOM 137 O GLU A 9 22.826 17.463 16.238 1.00 0.00 O ATOM 138 CB GLU A 9 20.059 17.938 17.715 1.00 0.00 C ATOM 139 CG GLU A 9 19.483 18.808 18.854 1.00 0.00 C ATOM 140 CD GLU A 9 18.707 18.020 19.925 1.00 0.00 C ATOM 141 OE1 GLU A 9 18.324 16.849 19.692 1.00 0.00 O ATOM 142 OE2 GLU A 9 18.452 18.567 21.027 1.00 0.00 O ATOM 0 H GLU A 9 18.978 19.412 16.047 1.00 0.00 H new ATOM 0 HA GLU A 9 21.560 19.414 17.232 1.00 0.00 H new ATOM 0 HB2 GLU A 9 19.243 17.431 17.200 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.698 17.164 18.140 1.00 0.00 H new ATOM 0 HG2 GLU A 9 20.301 19.343 19.336 1.00 0.00 H new ATOM 0 HG3 GLU A 9 18.822 19.559 18.422 1.00 0.00 H new ATOM 149 N LEU A 10 21.311 17.561 14.576 1.00 0.00 N ATOM 150 CA LEU A 10 22.134 16.919 13.538 1.00 0.00 C ATOM 151 C LEU A 10 22.939 17.945 12.722 1.00 0.00 C ATOM 152 O LEU A 10 24.062 17.656 12.298 1.00 0.00 O ATOM 153 CB LEU A 10 21.225 16.103 12.598 1.00 0.00 C ATOM 154 CG LEU A 10 20.617 14.835 13.219 1.00 0.00 C ATOM 155 CD1 LEU A 10 19.598 14.239 12.247 1.00 0.00 C ATOM 156 CD2 LEU A 10 21.688 13.778 13.499 1.00 0.00 C ATOM 0 H LEU A 10 20.364 17.772 14.260 1.00 0.00 H new ATOM 0 HA LEU A 10 22.849 16.263 14.035 1.00 0.00 H new ATOM 0 HB2 LEU A 10 20.414 16.745 12.254 1.00 0.00 H new ATOM 0 HB3 LEU A 10 21.801 15.818 11.718 1.00 0.00 H new ATOM 0 HG LEU A 10 20.146 15.116 14.161 1.00 0.00 H new ATOM 0 HD11 LEU A 10 19.163 13.339 12.682 1.00 0.00 H new ATOM 0 HD12 LEU A 10 18.809 14.967 12.055 1.00 0.00 H new ATOM 0 HD13 LEU A 10 20.094 13.986 11.310 1.00 0.00 H new ATOM 0 HD21 LEU A 10 21.222 12.895 13.938 1.00 0.00 H new ATOM 0 HD22 LEU A 10 22.180 13.503 12.566 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.425 14.182 14.193 1.00 0.00 H new ATOM 168 N SER A 11 22.398 19.151 12.535 1.00 0.00 N ATOM 169 CA SER A 11 23.020 20.213 11.722 1.00 0.00 C ATOM 170 C SER A 11 24.285 20.781 12.375 1.00 0.00 C ATOM 171 O SER A 11 25.269 21.056 11.684 1.00 0.00 O ATOM 172 CB SER A 11 22.029 21.350 11.444 1.00 0.00 C ATOM 173 OG SER A 11 20.905 20.882 10.719 1.00 0.00 O ATOM 0 H SER A 11 21.506 19.426 12.946 1.00 0.00 H new ATOM 0 HA SER A 11 23.307 19.749 10.779 1.00 0.00 H new ATOM 0 HB2 SER A 11 21.701 21.789 12.386 1.00 0.00 H new ATOM 0 HB3 SER A 11 22.526 22.140 10.881 1.00 0.00 H new ATOM 0 HG SER A 11 20.369 20.293 11.290 1.00 0.00 H new ATOM 179 N CYS A 12 24.304 20.884 13.711 1.00 0.00 N ATOM 180 CA CYS A 12 25.493 21.249 14.493 1.00 0.00 C ATOM 181 C CYS A 12 26.515 20.098 14.638 1.00 0.00 C ATOM 182 O CYS A 12 27.645 20.331 15.065 1.00 0.00 O ATOM 183 CB CYS A 12 25.049 21.737 15.881 1.00 0.00 C ATOM 184 SG CYS A 12 23.887 23.135 15.941 1.00 0.00 S ATOM 0 H CYS A 12 23.480 20.713 14.288 1.00 0.00 H new ATOM 0 HA CYS A 12 26.006 22.041 13.948 1.00 0.00 H new ATOM 0 HB2 CYS A 12 24.593 20.897 16.404 1.00 0.00 H new ATOM 0 HB3 CYS A 12 25.941 22.015 16.442 1.00 0.00 H new ATOM 189 N ARG A 13 26.154 18.849 14.297 1.00 0.00 N ATOM 190 CA ARG A 13 27.026 17.673 14.480 1.00 0.00 C ATOM 191 C ARG A 13 28.001 17.408 13.332 1.00 0.00 C ATOM 192 O ARG A 13 28.947 16.655 13.536 1.00 0.00 O ATOM 193 CB ARG A 13 26.187 16.432 14.847 1.00 0.00 C ATOM 194 CG ARG A 13 25.921 16.397 16.359 1.00 0.00 C ATOM 195 CD ARG A 13 25.079 15.184 16.776 1.00 0.00 C ATOM 196 NE ARG A 13 25.093 14.988 18.240 1.00 0.00 N ATOM 197 CZ ARG A 13 24.449 15.683 19.164 1.00 0.00 C ATOM 198 NH1 ARG A 13 23.663 16.681 18.878 1.00 0.00 N ATOM 199 NH2 ARG A 13 24.575 15.358 20.415 1.00 0.00 N ATOM 0 H ARG A 13 25.248 18.625 13.886 1.00 0.00 H new ATOM 0 HA ARG A 13 27.681 17.911 15.318 1.00 0.00 H new ATOM 0 HB2 ARG A 13 25.242 16.450 14.305 1.00 0.00 H new ATOM 0 HB3 ARG A 13 26.712 15.527 14.542 1.00 0.00 H new ATOM 0 HG2 ARG A 13 26.871 16.377 16.892 1.00 0.00 H new ATOM 0 HG3 ARG A 13 25.408 17.312 16.656 1.00 0.00 H new ATOM 0 HD2 ARG A 13 24.052 15.320 16.437 1.00 0.00 H new ATOM 0 HD3 ARG A 13 25.461 14.289 16.285 1.00 0.00 H new ATOM 0 HE ARG A 13 25.672 14.221 18.582 1.00 0.00 H new ATOM 0 HH11 ARG A 13 23.522 16.957 17.906 1.00 0.00 H new ATOM 0 HH12 ARG A 13 23.188 17.187 19.626 1.00 0.00 H new ATOM 0 HH21 ARG A 13 25.168 14.571 20.680 1.00 0.00 H new ATOM 0 HH22 ARG A 13 24.081 15.889 21.132 1.00 0.00 H new ATOM 213 N SER A 14 27.873 18.065 12.176 1.00 0.00 N ATOM 214 CA SER A 14 28.807 17.883 11.048 1.00 0.00 C ATOM 215 C SER A 14 30.248 18.295 11.397 1.00 0.00 C ATOM 216 O SER A 14 31.190 17.580 11.047 1.00 0.00 O ATOM 217 CB SER A 14 28.327 18.643 9.805 1.00 0.00 C ATOM 218 OG SER A 14 27.008 18.260 9.444 1.00 0.00 O ATOM 0 H SER A 14 27.126 18.735 11.990 1.00 0.00 H new ATOM 0 HA SER A 14 28.818 16.815 10.830 1.00 0.00 H new ATOM 0 HB2 SER A 14 28.357 19.715 9.998 1.00 0.00 H new ATOM 0 HB3 SER A 14 29.005 18.450 8.973 1.00 0.00 H new ATOM 0 HG SER A 14 26.728 18.761 8.650 1.00 0.00 H new ATOM 224 N LEU A 15 30.431 19.388 12.151 1.00 0.00 N ATOM 225 CA LEU A 15 31.726 19.804 12.729 1.00 0.00 C ATOM 226 C LEU A 15 32.039 19.156 14.100 1.00 0.00 C ATOM 227 O LEU A 15 33.129 19.351 14.648 1.00 0.00 O ATOM 228 CB LEU A 15 31.752 21.341 12.856 1.00 0.00 C ATOM 229 CG LEU A 15 31.673 22.151 11.553 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.631 23.645 11.875 1.00 0.00 C ATOM 231 CD2 LEU A 15 32.869 21.898 10.633 1.00 0.00 C ATOM 0 H LEU A 15 29.669 20.025 12.384 1.00 0.00 H new ATOM 0 HA LEU A 15 32.502 19.454 12.048 1.00 0.00 H new ATOM 0 HB2 LEU A 15 30.920 21.642 13.493 1.00 0.00 H new ATOM 0 HB3 LEU A 15 32.669 21.622 13.375 1.00 0.00 H new ATOM 0 HG LEU A 15 30.767 21.831 11.039 1.00 0.00 H new ATOM 0 HD11 LEU A 15 31.575 24.216 10.948 1.00 0.00 H new ATOM 0 HD12 LEU A 15 30.755 23.861 12.487 1.00 0.00 H new ATOM 0 HD13 LEU A 15 32.533 23.925 12.420 1.00 0.00 H new ATOM 0 HD21 LEU A 15 32.764 22.495 9.727 1.00 0.00 H new ATOM 0 HD22 LEU A 15 33.789 22.178 11.147 1.00 0.00 H new ATOM 0 HD23 LEU A 15 32.908 20.841 10.369 1.00 0.00 H new ATOM 243 N GLY A 16 31.097 18.393 14.665 1.00 0.00 N ATOM 244 CA GLY A 16 31.172 17.811 16.011 1.00 0.00 C ATOM 245 C GLY A 16 30.763 18.749 17.152 1.00 0.00 C ATOM 246 O GLY A 16 31.132 18.497 18.300 1.00 0.00 O ATOM 0 H GLY A 16 30.231 18.155 14.181 1.00 0.00 H new ATOM 0 HA2 GLY A 16 30.535 16.927 16.043 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.194 17.474 16.187 1.00 0.00 H new ATOM 250 N LEU A 17 30.020 19.823 16.859 1.00 0.00 N ATOM 251 CA LEU A 17 29.494 20.744 17.874 1.00 0.00 C ATOM 252 C LEU A 17 28.267 20.128 18.583 1.00 0.00 C ATOM 253 O LEU A 17 27.856 18.997 18.300 1.00 0.00 O ATOM 254 CB LEU A 17 29.138 22.129 17.269 1.00 0.00 C ATOM 255 CG LEU A 17 29.876 22.622 16.012 1.00 0.00 C ATOM 256 CD1 LEU A 17 29.350 24.006 15.626 1.00 0.00 C ATOM 257 CD2 LEU A 17 31.395 22.719 16.154 1.00 0.00 C ATOM 0 H LEU A 17 29.765 20.079 15.905 1.00 0.00 H new ATOM 0 HA LEU A 17 30.281 20.903 18.611 1.00 0.00 H new ATOM 0 HB2 LEU A 17 28.073 22.120 17.039 1.00 0.00 H new ATOM 0 HB3 LEU A 17 29.290 22.875 18.050 1.00 0.00 H new ATOM 0 HG LEU A 17 29.678 21.870 15.248 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.871 24.358 14.736 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.281 23.945 15.421 1.00 0.00 H new ATOM 0 HD13 LEU A 17 29.522 24.703 16.446 1.00 0.00 H new ATOM 0 HD21 LEU A 17 31.826 23.075 15.218 1.00 0.00 H new ATOM 0 HD22 LEU A 17 31.642 23.416 16.955 1.00 0.00 H new ATOM 0 HD23 LEU A 17 31.802 21.736 16.390 1.00 0.00 H new ATOM 269 N LEU A 18 27.641 20.908 19.464 1.00 0.00 N ATOM 270 CA LEU A 18 26.295 20.668 19.984 1.00 0.00 C ATOM 271 C LEU A 18 25.322 21.749 19.503 1.00 0.00 C ATOM 272 O LEU A 18 25.740 22.811 19.041 1.00 0.00 O ATOM 273 CB LEU A 18 26.355 20.627 21.515 1.00 0.00 C ATOM 274 CG LEU A 18 27.167 19.451 22.073 1.00 0.00 C ATOM 275 CD1 LEU A 18 27.264 19.645 23.581 1.00 0.00 C ATOM 276 CD2 LEU A 18 26.521 18.091 21.793 1.00 0.00 C ATOM 0 H LEU A 18 28.070 21.750 19.847 1.00 0.00 H new ATOM 0 HA LEU A 18 25.927 19.712 19.611 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.788 21.559 21.877 1.00 0.00 H new ATOM 0 HB3 LEU A 18 25.340 20.574 21.908 1.00 0.00 H new ATOM 0 HG LEU A 18 28.142 19.445 21.586 1.00 0.00 H new ATOM 0 HD11 LEU A 18 27.836 18.826 24.017 1.00 0.00 H new ATOM 0 HD12 LEU A 18 27.763 20.590 23.795 1.00 0.00 H new ATOM 0 HD13 LEU A 18 26.263 19.657 24.011 1.00 0.00 H new ATOM 0 HD21 LEU A 18 27.142 17.300 22.212 1.00 0.00 H new ATOM 0 HD22 LEU A 18 25.532 18.057 22.251 1.00 0.00 H new ATOM 0 HD23 LEU A 18 26.428 17.947 20.717 1.00 0.00 H new ATOM 288 N GLY A 19 24.026 21.480 19.642 1.00 0.00 N ATOM 289 CA GLY A 19 22.925 22.398 19.334 1.00 0.00 C ATOM 290 C GLY A 19 21.801 22.386 20.380 1.00 0.00 C ATOM 291 O GLY A 19 21.320 21.312 20.754 1.00 0.00 O ATOM 0 H GLY A 19 23.697 20.578 19.987 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.320 23.410 19.250 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.507 22.137 18.362 1.00 0.00 H new ATOM 295 N LYS A 20 21.376 23.571 20.845 1.00 0.00 N ATOM 296 CA LYS A 20 20.314 23.789 21.850 1.00 0.00 C ATOM 297 C LYS A 20 19.356 24.929 21.455 1.00 0.00 C ATOM 298 O LYS A 20 19.715 25.810 20.672 1.00 0.00 O ATOM 299 CB LYS A 20 20.974 24.086 23.212 1.00 0.00 C ATOM 300 CG LYS A 20 21.672 22.852 23.808 1.00 0.00 C ATOM 301 CD LYS A 20 22.506 23.214 25.038 1.00 0.00 C ATOM 302 CE LYS A 20 23.033 21.935 25.706 1.00 0.00 C ATOM 303 NZ LYS A 20 23.908 22.232 26.865 1.00 0.00 N ATOM 0 H LYS A 20 21.781 24.448 20.517 1.00 0.00 H new ATOM 0 HA LYS A 20 19.709 22.884 21.911 1.00 0.00 H new ATOM 0 HB2 LYS A 20 21.701 24.889 23.093 1.00 0.00 H new ATOM 0 HB3 LYS A 20 20.216 24.443 23.909 1.00 0.00 H new ATOM 0 HG2 LYS A 20 20.924 22.107 24.081 1.00 0.00 H new ATOM 0 HG3 LYS A 20 22.314 22.397 23.054 1.00 0.00 H new ATOM 0 HD2 LYS A 20 23.340 23.853 24.748 1.00 0.00 H new ATOM 0 HD3 LYS A 20 21.900 23.781 25.745 1.00 0.00 H new ATOM 0 HE2 LYS A 20 22.192 21.325 26.034 1.00 0.00 H new ATOM 0 HE3 LYS A 20 23.587 21.347 24.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 24.241 21.341 27.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 24.725 22.792 26.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 23.373 22.771 27.575 1.00 0.00 H new ATOM 317 N CYS A 21 18.140 24.926 22.001 1.00 0.00 N ATOM 318 CA CYS A 21 17.166 26.020 21.878 1.00 0.00 C ATOM 319 C CYS A 21 17.479 27.166 22.866 1.00 0.00 C ATOM 320 O CYS A 21 17.886 26.897 23.996 1.00 0.00 O ATOM 321 CB CYS A 21 15.767 25.437 22.145 1.00 0.00 C ATOM 322 SG CYS A 21 14.328 26.397 21.593 1.00 0.00 S ATOM 0 H CYS A 21 17.792 24.144 22.556 1.00 0.00 H new ATOM 0 HA CYS A 21 17.215 26.446 20.876 1.00 0.00 H new ATOM 0 HB2 CYS A 21 15.717 24.457 21.671 1.00 0.00 H new ATOM 0 HB3 CYS A 21 15.671 25.277 23.219 1.00 0.00 H new ATOM 327 N ILE A 22 17.252 28.433 22.481 1.00 0.00 N ATOM 328 CA ILE A 22 17.287 29.599 23.407 1.00 0.00 C ATOM 329 C ILE A 22 15.967 30.401 23.339 1.00 0.00 C ATOM 330 O ILE A 22 15.895 31.636 23.343 1.00 0.00 O ATOM 331 CB ILE A 22 18.595 30.424 23.294 1.00 0.00 C ATOM 332 CG1 ILE A 22 19.830 29.489 23.211 1.00 0.00 C ATOM 333 CG2 ILE A 22 18.765 31.338 24.528 1.00 0.00 C ATOM 334 CD1 ILE A 22 21.173 30.216 23.159 1.00 0.00 C ATOM 0 H ILE A 22 17.037 28.688 21.517 1.00 0.00 H new ATOM 0 HA ILE A 22 17.334 29.228 24.431 1.00 0.00 H new ATOM 0 HB ILE A 22 18.526 31.026 22.388 1.00 0.00 H new ATOM 0 HG12 ILE A 22 19.825 28.824 24.074 1.00 0.00 H new ATOM 0 HG13 ILE A 22 19.736 28.862 22.324 1.00 0.00 H new ATOM 0 HG21 ILE A 22 19.688 31.910 24.433 1.00 0.00 H new ATOM 0 HG22 ILE A 22 17.919 32.022 24.593 1.00 0.00 H new ATOM 0 HG23 ILE A 22 18.808 30.727 25.430 1.00 0.00 H new ATOM 0 HD11 ILE A 22 21.980 29.486 23.102 1.00 0.00 H new ATOM 0 HD12 ILE A 22 21.204 30.860 22.280 1.00 0.00 H new ATOM 0 HD13 ILE A 22 21.294 30.821 24.057 1.00 0.00 H new ATOM 346 N GLY A 23 14.883 29.634 23.260 1.00 0.00 N ATOM 347 CA GLY A 23 13.485 30.057 23.380 1.00 0.00 C ATOM 348 C GLY A 23 12.818 30.416 22.053 1.00 0.00 C ATOM 349 O GLY A 23 11.618 30.184 21.901 1.00 0.00 O ATOM 0 H GLY A 23 14.961 28.630 23.099 1.00 0.00 H new ATOM 0 HA2 GLY A 23 12.916 29.258 23.854 1.00 0.00 H new ATOM 0 HA3 GLY A 23 13.435 30.921 24.043 1.00 0.00 H new ATOM 353 N GLU A 24 13.576 30.918 21.077 1.00 0.00 N ATOM 354 CA GLU A 24 13.071 31.337 19.759 1.00 0.00 C ATOM 355 C GLU A 24 13.691 30.560 18.585 1.00 0.00 C ATOM 356 O GLU A 24 13.013 30.289 17.588 1.00 0.00 O ATOM 357 CB GLU A 24 13.219 32.868 19.596 1.00 0.00 C ATOM 358 CG GLU A 24 14.434 33.555 20.256 1.00 0.00 C ATOM 359 CD GLU A 24 15.786 33.147 19.659 1.00 0.00 C ATOM 360 OE1 GLU A 24 16.385 32.153 20.129 1.00 0.00 O ATOM 361 OE2 GLU A 24 16.273 33.843 18.730 1.00 0.00 O ATOM 0 H GLU A 24 14.582 31.050 21.179 1.00 0.00 H new ATOM 0 HA GLU A 24 12.011 31.085 19.725 1.00 0.00 H new ATOM 0 HB2 GLU A 24 13.250 33.088 18.529 1.00 0.00 H new ATOM 0 HB3 GLU A 24 12.317 33.334 19.991 1.00 0.00 H new ATOM 0 HG2 GLU A 24 14.320 34.635 20.165 1.00 0.00 H new ATOM 0 HG3 GLU A 24 14.435 33.323 21.321 1.00 0.00 H new ATOM 368 N GLU A 25 14.959 30.161 18.682 1.00 0.00 N ATOM 369 CA GLU A 25 15.706 29.538 17.585 1.00 0.00 C ATOM 370 C GLU A 25 16.872 28.678 18.102 1.00 0.00 C ATOM 371 O GLU A 25 17.383 28.871 19.210 1.00 0.00 O ATOM 372 CB GLU A 25 16.200 30.654 16.640 1.00 0.00 C ATOM 373 CG GLU A 25 16.849 30.191 15.329 1.00 0.00 C ATOM 374 CD GLU A 25 15.936 29.308 14.480 1.00 0.00 C ATOM 375 OE1 GLU A 25 15.045 29.842 13.782 1.00 0.00 O ATOM 376 OE2 GLU A 25 16.115 28.065 14.497 1.00 0.00 O ATOM 0 H GLU A 25 15.506 30.262 19.537 1.00 0.00 H new ATOM 0 HA GLU A 25 15.050 28.859 17.040 1.00 0.00 H new ATOM 0 HB2 GLU A 25 15.354 31.296 16.396 1.00 0.00 H new ATOM 0 HB3 GLU A 25 16.920 31.268 17.181 1.00 0.00 H new ATOM 0 HG2 GLU A 25 17.140 31.066 14.747 1.00 0.00 H new ATOM 0 HG3 GLU A 25 17.763 29.642 15.558 1.00 0.00 H new ATOM 383 N CYS A 26 17.307 27.725 17.276 1.00 0.00 N ATOM 384 CA CYS A 26 18.472 26.890 17.529 1.00 0.00 C ATOM 385 C CYS A 26 19.777 27.698 17.514 1.00 0.00 C ATOM 386 O CYS A 26 20.031 28.457 16.570 1.00 0.00 O ATOM 387 CB CYS A 26 18.550 25.839 16.424 1.00 0.00 C ATOM 388 SG CYS A 26 17.102 24.785 16.206 1.00 0.00 S ATOM 0 H CYS A 26 16.845 27.511 16.392 1.00 0.00 H new ATOM 0 HA CYS A 26 18.362 26.442 18.516 1.00 0.00 H new ATOM 0 HB2 CYS A 26 18.744 26.350 15.481 1.00 0.00 H new ATOM 0 HB3 CYS A 26 19.410 25.199 16.623 1.00 0.00 H new ATOM 393 N LYS A 27 20.652 27.472 18.496 1.00 0.00 N ATOM 394 CA LYS A 27 22.067 27.880 18.474 1.00 0.00 C ATOM 395 C LYS A 27 22.938 26.625 18.449 1.00 0.00 C ATOM 396 O LYS A 27 22.604 25.649 19.119 1.00 0.00 O ATOM 397 CB LYS A 27 22.410 28.755 19.696 1.00 0.00 C ATOM 398 CG LYS A 27 22.008 30.235 19.584 1.00 0.00 C ATOM 399 CD LYS A 27 20.496 30.487 19.528 1.00 0.00 C ATOM 400 CE LYS A 27 20.216 31.988 19.564 1.00 0.00 C ATOM 401 NZ LYS A 27 18.891 32.307 18.992 1.00 0.00 N ATOM 0 H LYS A 27 20.393 26.987 19.355 1.00 0.00 H new ATOM 0 HA LYS A 27 22.256 28.478 17.583 1.00 0.00 H new ATOM 0 HB2 LYS A 27 21.923 28.330 20.574 1.00 0.00 H new ATOM 0 HB3 LYS A 27 23.485 28.701 19.870 1.00 0.00 H new ATOM 0 HG2 LYS A 27 22.421 30.775 20.436 1.00 0.00 H new ATOM 0 HG3 LYS A 27 22.466 30.655 18.688 1.00 0.00 H new ATOM 0 HD2 LYS A 27 20.080 30.053 18.619 1.00 0.00 H new ATOM 0 HD3 LYS A 27 20.006 29.997 20.369 1.00 0.00 H new ATOM 0 HE2 LYS A 27 20.264 32.343 20.593 1.00 0.00 H new ATOM 0 HE3 LYS A 27 20.990 32.517 19.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 18.858 33.314 18.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 18.730 31.727 18.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 18.152 32.105 19.695 1.00 0.00 H new ATOM 415 N CYS A 28 24.066 26.668 17.737 1.00 0.00 N ATOM 416 CA CYS A 28 25.162 25.736 17.980 1.00 0.00 C ATOM 417 C CYS A 28 26.119 26.343 19.007 1.00 0.00 C ATOM 418 O CYS A 28 26.265 27.571 19.103 1.00 0.00 O ATOM 419 CB CYS A 28 25.918 25.283 16.731 1.00 0.00 C ATOM 420 SG CYS A 28 24.951 24.745 15.287 1.00 0.00 S ATOM 0 H CYS A 28 24.242 27.339 16.989 1.00 0.00 H new ATOM 0 HA CYS A 28 24.706 24.824 18.365 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.560 26.105 16.414 1.00 0.00 H new ATOM 0 HB3 CYS A 28 26.573 24.460 17.018 1.00 0.00 H new ATOM 425 N VAL A 29 26.689 25.471 19.828 1.00 0.00 N ATOM 426 CA VAL A 29 27.086 25.814 21.192 1.00 0.00 C ATOM 427 C VAL A 29 28.221 24.915 21.712 1.00 0.00 C ATOM 428 O VAL A 29 28.386 23.792 21.219 1.00 0.00 O ATOM 429 CB VAL A 29 25.856 25.717 22.122 1.00 0.00 C ATOM 430 CG1 VAL A 29 24.891 26.899 21.974 1.00 0.00 C ATOM 431 CG2 VAL A 29 25.046 24.422 21.971 1.00 0.00 C ATOM 0 H VAL A 29 26.890 24.505 19.569 1.00 0.00 H new ATOM 0 HA VAL A 29 27.468 26.835 21.184 1.00 0.00 H new ATOM 0 HB VAL A 29 26.306 25.729 23.115 1.00 0.00 H new ATOM 0 HG11 VAL A 29 24.050 26.769 22.655 1.00 0.00 H new ATOM 0 HG12 VAL A 29 25.412 27.826 22.214 1.00 0.00 H new ATOM 0 HG13 VAL A 29 24.525 26.943 20.948 1.00 0.00 H new ATOM 0 HG21 VAL A 29 24.202 24.438 22.661 1.00 0.00 H new ATOM 0 HG22 VAL A 29 24.678 24.340 20.948 1.00 0.00 H new ATOM 0 HG23 VAL A 29 25.682 23.566 22.197 1.00 0.00 H new ATOM 441 N PRO A 30 29.005 25.381 22.707 1.00 0.00 N ATOM 442 CA PRO A 30 30.035 24.580 23.378 1.00 0.00 C ATOM 443 C PRO A 30 29.452 23.379 24.142 1.00 0.00 C ATOM 444 O PRO A 30 28.242 23.296 24.368 1.00 0.00 O ATOM 445 CB PRO A 30 30.737 25.555 24.338 1.00 0.00 C ATOM 446 CG PRO A 30 29.652 26.576 24.664 1.00 0.00 C ATOM 447 CD PRO A 30 28.933 26.703 23.324 1.00 0.00 C ATOM 0 HA PRO A 30 30.719 24.143 22.651 1.00 0.00 H new ATOM 0 HB2 PRO A 30 31.094 25.048 25.235 1.00 0.00 H new ATOM 0 HB3 PRO A 30 31.603 26.025 23.871 1.00 0.00 H new ATOM 0 HG2 PRO A 30 28.987 26.228 25.454 1.00 0.00 H new ATOM 0 HG3 PRO A 30 30.071 27.526 24.995 1.00 0.00 H new ATOM 0 HD2 PRO A 30 27.898 27.013 23.464 1.00 0.00 H new ATOM 0 HD3 PRO A 30 29.409 27.455 22.694 1.00 0.00 H new ATOM 455 N TYR A 31 30.334 22.482 24.591 1.00 0.00 N ATOM 456 CA TYR A 31 30.060 21.420 25.572 1.00 0.00 C ATOM 457 C TYR A 31 30.070 21.994 26.996 1.00 0.00 C ATOM 458 O TYR A 31 28.978 22.311 27.531 1.00 0.00 O ATOM 459 CB TYR A 31 31.062 20.260 25.377 1.00 0.00 C ATOM 460 CG TYR A 31 30.932 19.446 24.091 1.00 0.00 C ATOM 461 CD1 TYR A 31 31.358 19.976 22.855 1.00 0.00 C ATOM 462 CD2 TYR A 31 30.433 18.128 24.138 1.00 0.00 C ATOM 463 CE1 TYR A 31 31.267 19.208 21.676 1.00 0.00 C ATOM 464 CE2 TYR A 31 30.337 17.357 22.961 1.00 0.00 C ATOM 465 CZ TYR A 31 30.751 17.897 21.725 1.00 0.00 C ATOM 466 OH TYR A 31 30.681 17.146 20.594 1.00 0.00 O ATOM 467 OXT TYR A 31 31.173 22.142 27.571 1.00 0.00 O ATOM 0 H TYR A 31 31.302 22.473 24.269 1.00 0.00 H new ATOM 0 HA TYR A 31 29.062 21.011 25.412 1.00 0.00 H new ATOM 0 HB2 TYR A 31 32.070 20.672 25.418 1.00 0.00 H new ATOM 0 HB3 TYR A 31 30.961 19.579 26.222 1.00 0.00 H new ATOM 0 HD1 TYR A 31 31.757 20.979 22.811 1.00 0.00 H new ATOM 0 HD2 TYR A 31 30.122 17.706 25.082 1.00 0.00 H new ATOM 0 HE1 TYR A 31 31.593 19.625 20.734 1.00 0.00 H new ATOM 0 HE2 TYR A 31 29.946 16.351 23.006 1.00 0.00 H new ATOM 0 HH TYR A 31 30.699 17.733 19.810 1.00 0.00 H new