USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 211 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 :FLIP amide:sc= -0.0358 F(o=-1,f=-0.036) 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 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 43 N ASN A 4 21.826 26.509 30.208 1.00 0.00 N ATOM 44 CA ASN A 4 22.923 27.419 30.595 1.00 0.00 C ATOM 45 C ASN A 4 23.438 28.095 29.320 1.00 0.00 C ATOM 46 O ASN A 4 24.483 27.728 28.782 1.00 0.00 O ATOM 47 CB ASN A 4 24.071 26.736 31.373 1.00 0.00 C ATOM 48 CG ASN A 4 23.806 26.454 32.840 1.00 0.00 C ATOM 49 OD1 ASN A 4 23.059 27.275 33.537 1.00 0.00 O flip ATOM 50 ND2 ASN A 4 24.314 25.496 33.404 1.00 0.00 N flip ATOM 0 HA ASN A 4 22.524 28.151 31.297 1.00 0.00 H new ATOM 0 HB2 ASN A 4 24.307 25.793 30.879 1.00 0.00 H new ATOM 0 HB3 ASN A 4 24.958 27.365 31.299 1.00 0.00 H new ATOM 0 HD21 ASN A 4 24.898 24.846 32.879 1.00 0.00 H new ATOM 0 HD22 ASN A 4 24.153 25.347 34.400 1.00 0.00 H new ATOM 57 N LEU A 5 22.672 29.057 28.808 1.00 0.00 N ATOM 58 CA LEU A 5 22.874 29.718 27.519 1.00 0.00 C ATOM 59 C LEU A 5 24.297 30.267 27.338 1.00 0.00 C ATOM 60 O LEU A 5 24.882 30.073 26.271 1.00 0.00 O ATOM 61 CB LEU A 5 21.810 30.825 27.396 1.00 0.00 C ATOM 62 CG LEU A 5 21.909 31.682 26.121 1.00 0.00 C ATOM 63 CD1 LEU A 5 21.698 30.845 24.857 1.00 0.00 C ATOM 64 CD2 LEU A 5 20.850 32.782 26.174 1.00 0.00 C ATOM 0 H LEU A 5 21.855 29.414 29.304 1.00 0.00 H new ATOM 0 HA LEU A 5 22.760 28.987 26.718 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.823 30.365 27.431 1.00 0.00 H new ATOM 0 HB3 LEU A 5 21.887 31.480 28.263 1.00 0.00 H new ATOM 0 HG LEU A 5 22.910 32.111 26.080 1.00 0.00 H new ATOM 0 HD11 LEU A 5 21.775 31.486 23.979 1.00 0.00 H new ATOM 0 HD12 LEU A 5 22.458 30.066 24.806 1.00 0.00 H new ATOM 0 HD13 LEU A 5 20.710 30.386 24.885 1.00 0.00 H new ATOM 0 HD21 LEU A 5 20.915 33.393 25.274 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.860 32.331 26.236 1.00 0.00 H new ATOM 0 HD23 LEU A 5 21.019 33.408 27.050 1.00 0.00 H new ATOM 76 N ARG A 6 24.877 30.885 28.377 1.00 0.00 N ATOM 77 CA ARG A 6 26.257 31.395 28.332 1.00 0.00 C ATOM 78 C ARG A 6 27.267 30.273 28.103 1.00 0.00 C ATOM 79 O ARG A 6 27.996 30.313 27.116 1.00 0.00 O ATOM 80 CB ARG A 6 26.591 32.190 29.607 1.00 0.00 C ATOM 81 CG ARG A 6 25.910 33.565 29.712 1.00 0.00 C ATOM 82 CD ARG A 6 26.401 34.570 28.657 1.00 0.00 C ATOM 83 NE ARG A 6 25.632 34.512 27.397 1.00 0.00 N ATOM 84 CZ ARG A 6 24.549 35.204 27.093 1.00 0.00 C ATOM 85 NH1 ARG A 6 24.030 35.100 25.911 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 23.962 36.014 27.926 1.00 0.00 N ATOM 0 H ARG A 6 24.407 31.045 29.268 1.00 0.00 H new ATOM 0 HA ARG A 6 26.328 32.073 27.481 1.00 0.00 H new ATOM 0 HB2 ARG A 6 26.307 31.593 30.474 1.00 0.00 H new ATOM 0 HB3 ARG A 6 27.671 32.331 29.657 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.832 33.438 29.608 1.00 0.00 H new ATOM 0 HG3 ARG A 6 26.088 33.976 30.706 1.00 0.00 H new ATOM 0 HD2 ARG A 6 26.338 35.578 29.067 1.00 0.00 H new ATOM 0 HD3 ARG A 6 27.452 34.378 28.443 1.00 0.00 H new ATOM 0 HE ARG A 6 25.975 33.868 26.684 1.00 0.00 H new ATOM 0 HH11 ARG A 6 24.458 34.485 25.219 1.00 0.00 H new ATOM 0 HH12 ARG A 6 23.194 35.633 25.673 1.00 0.00 H new ATOM 0 HH21 ARG A 6 24.337 36.138 28.866 1.00 0.00 H new ATOM 0 HH22 ARG A 6 23.127 36.524 27.638 1.00 0.00 H new ATOM 100 N ARG A 7 27.270 29.241 28.953 1.00 0.00 N ATOM 101 CA ARG A 7 28.216 28.114 28.829 1.00 0.00 C ATOM 102 C ARG A 7 28.012 27.359 27.523 1.00 0.00 C ATOM 103 O ARG A 7 28.980 27.060 26.829 1.00 0.00 O ATOM 104 CB ARG A 7 28.103 27.132 30.009 1.00 0.00 C ATOM 105 CG ARG A 7 29.198 26.041 29.979 1.00 0.00 C ATOM 106 CD ARG A 7 30.643 26.563 30.042 1.00 0.00 C ATOM 107 NE ARG A 7 30.945 27.203 31.335 1.00 0.00 N ATOM 108 CZ ARG A 7 31.430 26.610 32.414 1.00 0.00 C ATOM 109 NH1 ARG A 7 31.720 25.344 32.479 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 31.652 27.284 33.495 1.00 0.00 N ATOM 0 H ARG A 7 26.626 29.158 29.740 1.00 0.00 H new ATOM 0 HA ARG A 7 29.215 28.551 28.838 1.00 0.00 H new ATOM 0 HB2 ARG A 7 28.172 27.685 30.946 1.00 0.00 H new ATOM 0 HB3 ARG A 7 27.122 26.658 29.990 1.00 0.00 H new ATOM 0 HG2 ARG A 7 29.036 25.363 30.817 1.00 0.00 H new ATOM 0 HG3 ARG A 7 29.080 25.455 29.068 1.00 0.00 H new ATOM 0 HD2 ARG A 7 31.334 25.736 29.877 1.00 0.00 H new ATOM 0 HD3 ARG A 7 30.805 27.280 29.237 1.00 0.00 H new ATOM 0 HE ARG A 7 30.762 28.204 31.405 1.00 0.00 H new ATOM 0 HH11 ARG A 7 31.576 24.745 31.666 1.00 0.00 H new ATOM 0 HH12 ARG A 7 32.091 24.950 33.343 1.00 0.00 H new ATOM 0 HH21 ARG A 7 31.453 28.284 33.522 1.00 0.00 H new ATOM 0 HH22 ARG A 7 32.026 26.816 34.320 1.00 0.00 H new ATOM 124 N CYS A 8 26.752 27.089 27.196 1.00 0.00 N ATOM 125 CA CYS A 8 26.339 26.420 25.973 1.00 0.00 C ATOM 126 C CYS A 8 26.898 27.112 24.723 1.00 0.00 C ATOM 127 O CYS A 8 27.535 26.463 23.890 1.00 0.00 O ATOM 128 CB CYS A 8 24.814 26.422 25.955 1.00 0.00 C ATOM 129 SG CYS A 8 24.021 26.005 24.387 1.00 0.00 S ATOM 0 H CYS A 8 25.967 27.339 27.797 1.00 0.00 H new ATOM 0 HA CYS A 8 26.731 25.403 25.957 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.464 25.719 26.711 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.471 27.412 26.257 1.00 0.00 H new ATOM 134 N GLU A 9 26.694 28.429 24.595 1.00 0.00 N ATOM 135 CA GLU A 9 27.131 29.155 23.405 1.00 0.00 C ATOM 136 C GLU A 9 28.655 29.308 23.355 1.00 0.00 C ATOM 137 O GLU A 9 29.241 29.085 22.298 1.00 0.00 O ATOM 138 CB GLU A 9 26.371 30.482 23.261 1.00 0.00 C ATOM 139 CG GLU A 9 26.948 31.696 23.996 1.00 0.00 C ATOM 140 CD GLU A 9 26.160 32.985 23.737 1.00 0.00 C ATOM 141 OE1 GLU A 9 26.110 33.842 24.650 1.00 0.00 O ATOM 142 OE2 GLU A 9 25.665 33.199 22.601 1.00 0.00 O1- ATOM 0 H GLU A 9 26.232 29.007 25.297 1.00 0.00 H new ATOM 0 HA GLU A 9 26.875 28.560 22.528 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.311 30.725 22.200 1.00 0.00 H new ATOM 0 HB3 GLU A 9 25.350 30.328 23.611 1.00 0.00 H new ATOM 0 HG2 GLU A 9 26.960 31.493 25.067 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.983 31.842 23.688 1.00 0.00 H new ATOM 149 N LEU A 10 29.296 29.609 24.487 1.00 0.00 N ATOM 150 CA LEU A 10 30.763 29.719 24.634 1.00 0.00 C ATOM 151 C LEU A 10 31.492 28.398 24.330 1.00 0.00 C ATOM 152 O LEU A 10 32.522 28.411 23.654 1.00 0.00 O ATOM 153 CB LEU A 10 31.117 30.192 26.065 1.00 0.00 C ATOM 154 CG LEU A 10 31.267 31.713 26.280 1.00 0.00 C ATOM 155 CD1 LEU A 10 32.590 32.196 25.687 1.00 0.00 C ATOM 156 CD2 LEU A 10 30.147 32.565 25.684 1.00 0.00 C ATOM 0 H LEU A 10 28.799 29.790 25.359 1.00 0.00 H new ATOM 0 HA LEU A 10 31.102 30.451 23.901 1.00 0.00 H new ATOM 0 HB2 LEU A 10 30.345 29.828 26.743 1.00 0.00 H new ATOM 0 HB3 LEU A 10 32.051 29.714 26.359 1.00 0.00 H new ATOM 0 HG LEU A 10 31.225 31.845 27.361 1.00 0.00 H new ATOM 0 HD11 LEU A 10 32.688 33.270 25.843 1.00 0.00 H new ATOM 0 HD12 LEU A 10 33.417 31.681 26.176 1.00 0.00 H new ATOM 0 HD13 LEU A 10 32.610 31.981 24.619 1.00 0.00 H new ATOM 0 HD21 LEU A 10 30.343 33.618 25.888 1.00 0.00 H new ATOM 0 HD22 LEU A 10 30.103 32.406 24.607 1.00 0.00 H new ATOM 0 HD23 LEU A 10 29.195 32.280 26.132 1.00 0.00 H new ATOM 168 N SER A 11 30.966 27.260 24.788 1.00 0.00 N ATOM 169 CA SER A 11 31.515 25.922 24.508 1.00 0.00 C ATOM 170 C SER A 11 31.362 25.521 23.030 1.00 0.00 C ATOM 171 O SER A 11 32.198 24.794 22.489 1.00 0.00 O ATOM 172 CB SER A 11 30.828 24.922 25.447 1.00 0.00 C ATOM 173 OG SER A 11 31.269 23.590 25.261 1.00 0.00 O ATOM 0 H SER A 11 30.132 27.237 25.375 1.00 0.00 H new ATOM 0 HA SER A 11 32.589 25.927 24.693 1.00 0.00 H new ATOM 0 HB2 SER A 11 31.012 25.218 26.480 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.750 24.967 25.289 1.00 0.00 H new ATOM 0 HG SER A 11 30.799 22.999 25.886 1.00 0.00 H new ATOM 179 N CYS A 12 30.346 26.042 22.329 1.00 0.00 N ATOM 180 CA CYS A 12 30.199 25.864 20.880 1.00 0.00 C ATOM 181 C CYS A 12 30.929 26.930 20.050 1.00 0.00 C ATOM 182 O CYS A 12 31.271 26.669 18.898 1.00 0.00 O ATOM 183 CB CYS A 12 28.725 25.852 20.499 1.00 0.00 C ATOM 184 SG CYS A 12 27.729 24.571 21.288 1.00 0.00 S ATOM 0 H CYS A 12 29.603 26.599 22.752 1.00 0.00 H new ATOM 0 HA CYS A 12 30.664 24.906 20.647 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.296 26.824 20.744 1.00 0.00 H new ATOM 0 HB3 CYS A 12 28.648 25.733 19.418 1.00 0.00 H new ATOM 189 N ARG A 13 31.215 28.115 20.605 1.00 0.00 N ATOM 190 CA ARG A 13 31.972 29.190 19.940 1.00 0.00 C ATOM 191 C ARG A 13 33.413 28.770 19.647 1.00 0.00 C ATOM 192 O ARG A 13 33.971 29.188 18.635 1.00 0.00 O ATOM 193 CB ARG A 13 31.930 30.448 20.821 1.00 0.00 C ATOM 194 CG ARG A 13 32.294 31.716 20.038 1.00 0.00 C ATOM 195 CD ARG A 13 32.258 32.936 20.960 1.00 0.00 C ATOM 196 NE ARG A 13 33.383 32.924 21.912 1.00 0.00 N ATOM 197 CZ ARG A 13 33.628 33.829 22.841 1.00 0.00 C ATOM 198 NH1 ARG A 13 32.765 34.762 23.133 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 34.743 33.791 23.514 1.00 0.00 N ATOM 0 H ARG A 13 30.921 28.361 21.550 1.00 0.00 H new ATOM 0 HA ARG A 13 31.508 29.404 18.977 1.00 0.00 H new ATOM 0 HB2 ARG A 13 30.932 30.559 21.246 1.00 0.00 H new ATOM 0 HB3 ARG A 13 32.620 30.328 21.656 1.00 0.00 H new ATOM 0 HG2 ARG A 13 33.287 31.610 19.602 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.596 31.855 19.212 1.00 0.00 H new ATOM 0 HD2 ARG A 13 32.295 33.847 20.362 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.316 32.952 21.508 1.00 0.00 H new ATOM 0 HE ARG A 13 34.034 32.142 21.847 1.00 0.00 H new ATOM 0 HH11 ARG A 13 31.874 34.805 22.639 1.00 0.00 H new ATOM 0 HH12 ARG A 13 32.981 35.448 23.856 1.00 0.00 H new ATOM 0 HH21 ARG A 13 35.429 33.061 23.323 1.00 0.00 H new ATOM 0 HH22 ARG A 13 34.930 34.492 24.231 1.00 0.00 H new ATOM 213 N SER A 14 33.953 27.849 20.451 1.00 0.00 N ATOM 214 CA SER A 14 35.238 27.186 20.197 1.00 0.00 C ATOM 215 C SER A 14 35.241 26.398 18.871 1.00 0.00 C ATOM 216 O SER A 14 36.227 26.430 18.135 1.00 0.00 O ATOM 217 CB SER A 14 35.570 26.281 21.394 1.00 0.00 C ATOM 218 OG SER A 14 36.931 25.909 21.376 1.00 0.00 O ATOM 0 H SER A 14 33.503 27.537 21.311 1.00 0.00 H new ATOM 0 HA SER A 14 36.010 27.948 20.089 1.00 0.00 H new ATOM 0 HB2 SER A 14 35.343 26.802 22.324 1.00 0.00 H new ATOM 0 HB3 SER A 14 34.944 25.389 21.367 1.00 0.00 H new ATOM 0 HG SER A 14 37.123 25.335 22.146 1.00 0.00 H new ATOM 224 N LEU A 15 34.102 25.781 18.518 1.00 0.00 N ATOM 225 CA LEU A 15 33.848 25.128 17.222 1.00 0.00 C ATOM 226 C LEU A 15 33.299 26.085 16.141 1.00 0.00 C ATOM 227 O LEU A 15 33.310 25.752 14.953 1.00 0.00 O ATOM 228 CB LEU A 15 32.838 23.976 17.407 1.00 0.00 C ATOM 229 CG LEU A 15 33.121 22.974 18.539 1.00 0.00 C ATOM 230 CD1 LEU A 15 32.055 21.877 18.495 1.00 0.00 C ATOM 231 CD2 LEU A 15 34.502 22.328 18.423 1.00 0.00 C ATOM 0 H LEU A 15 33.303 25.721 19.149 1.00 0.00 H new ATOM 0 HA LEU A 15 34.815 24.763 16.876 1.00 0.00 H new ATOM 0 HB2 LEU A 15 31.854 24.413 17.579 1.00 0.00 H new ATOM 0 HB3 LEU A 15 32.781 23.422 16.470 1.00 0.00 H new ATOM 0 HG LEU A 15 33.096 23.521 19.481 1.00 0.00 H new ATOM 0 HD11 LEU A 15 32.241 21.157 19.292 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.069 22.322 18.630 1.00 0.00 H new ATOM 0 HD13 LEU A 15 32.095 21.370 17.531 1.00 0.00 H new ATOM 0 HD21 LEU A 15 34.648 21.630 19.248 1.00 0.00 H new ATOM 0 HD22 LEU A 15 34.575 21.792 17.477 1.00 0.00 H new ATOM 0 HD23 LEU A 15 35.270 23.101 18.462 1.00 0.00 H new ATOM 243 N GLY A 16 32.800 27.259 16.534 1.00 0.00 N ATOM 244 CA GLY A 16 32.164 28.242 15.655 1.00 0.00 C ATOM 245 C GLY A 16 30.668 28.011 15.393 1.00 0.00 C ATOM 246 O GLY A 16 30.232 28.216 14.262 1.00 0.00 O ATOM 0 H GLY A 16 32.829 27.562 17.508 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.292 29.233 16.091 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.688 28.245 14.699 1.00 0.00 H new ATOM 250 N LEU A 17 29.882 27.550 16.380 1.00 0.00 N ATOM 251 CA LEU A 17 28.413 27.436 16.267 1.00 0.00 C ATOM 252 C LEU A 17 27.689 28.454 17.162 1.00 0.00 C ATOM 253 O LEU A 17 28.143 28.762 18.269 1.00 0.00 O ATOM 254 CB LEU A 17 27.895 26.014 16.577 1.00 0.00 C ATOM 255 CG LEU A 17 28.751 24.828 16.133 1.00 0.00 C ATOM 256 CD1 LEU A 17 28.067 23.501 16.461 1.00 0.00 C ATOM 257 CD2 LEU A 17 29.044 24.808 14.635 1.00 0.00 C ATOM 0 H LEU A 17 30.246 27.244 17.283 1.00 0.00 H new ATOM 0 HA LEU A 17 28.185 27.656 15.224 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.752 25.938 17.655 1.00 0.00 H new ATOM 0 HB3 LEU A 17 26.913 25.908 16.117 1.00 0.00 H new ATOM 0 HG LEU A 17 29.686 24.949 16.679 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.699 22.675 16.134 1.00 0.00 H new ATOM 0 HD12 LEU A 17 27.906 23.431 17.537 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.107 23.449 15.947 1.00 0.00 H new ATOM 0 HD21 LEU A 17 29.656 23.938 14.395 1.00 0.00 H new ATOM 0 HD22 LEU A 17 28.106 24.756 14.082 1.00 0.00 H new ATOM 0 HD23 LEU A 17 29.579 25.716 14.357 1.00 0.00 H new ATOM 269 N LEU A 18 26.522 28.922 16.717 1.00 0.00 N ATOM 270 CA LEU A 18 25.623 29.811 17.468 1.00 0.00 C ATOM 271 C LEU A 18 24.765 29.009 18.454 1.00 0.00 C ATOM 272 O LEU A 18 23.931 28.219 18.012 1.00 0.00 O ATOM 273 CB LEU A 18 24.702 30.545 16.475 1.00 0.00 C ATOM 274 CG LEU A 18 25.421 31.456 15.472 1.00 0.00 C ATOM 275 CD1 LEU A 18 24.432 31.937 14.413 1.00 0.00 C ATOM 276 CD2 LEU A 18 26.044 32.682 16.144 1.00 0.00 C ATOM 0 H LEU A 18 26.161 28.687 15.793 1.00 0.00 H new ATOM 0 HA LEU A 18 26.223 30.526 18.031 1.00 0.00 H new ATOM 0 HB2 LEU A 18 24.127 29.803 15.921 1.00 0.00 H new ATOM 0 HB3 LEU A 18 23.989 31.145 17.040 1.00 0.00 H new ATOM 0 HG LEU A 18 26.221 30.868 15.022 1.00 0.00 H new ATOM 0 HD11 LEU A 18 24.946 32.584 13.702 1.00 0.00 H new ATOM 0 HD12 LEU A 18 24.016 31.078 13.887 1.00 0.00 H new ATOM 0 HD13 LEU A 18 23.627 32.493 14.893 1.00 0.00 H new ATOM 0 HD21 LEU A 18 26.541 33.295 15.393 1.00 0.00 H new ATOM 0 HD22 LEU A 18 25.263 33.266 16.631 1.00 0.00 H new ATOM 0 HD23 LEU A 18 26.772 32.359 16.888 1.00 0.00 H new ATOM 288 N GLY A 19 24.941 29.190 19.767 1.00 0.00 N ATOM 289 CA GLY A 19 24.084 28.540 20.772 1.00 0.00 C ATOM 290 C GLY A 19 22.778 29.289 21.077 1.00 0.00 C ATOM 291 O GLY A 19 22.767 30.521 21.156 1.00 0.00 O ATOM 0 H GLY A 19 25.671 29.783 20.163 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.840 27.535 20.427 1.00 0.00 H new ATOM 0 HA3 GLY A 19 24.650 28.431 21.697 1.00 0.00 H new ATOM 295 N ALA A 20 21.698 28.531 21.281 1.00 0.00 N ATOM 296 CA ALA A 20 20.381 28.980 21.721 1.00 0.00 C ATOM 297 C ALA A 20 19.676 27.922 22.599 1.00 0.00 C ATOM 298 O ALA A 20 19.863 26.711 22.456 1.00 0.00 O ATOM 299 CB ALA A 20 19.523 29.336 20.502 1.00 0.00 C ATOM 0 H ALA A 20 21.725 27.522 21.133 1.00 0.00 H new ATOM 0 HA ALA A 20 20.514 29.868 22.339 1.00 0.00 H new ATOM 0 HB1 ALA A 20 18.540 29.671 20.834 1.00 0.00 H new ATOM 0 HB2 ALA A 20 20.006 30.133 19.937 1.00 0.00 H new ATOM 0 HB3 ALA A 20 19.411 28.457 19.867 1.00 0.00 H new ATOM 305 N CYS A 21 18.851 28.400 23.526 1.00 0.00 N ATOM 306 CA CYS A 21 18.047 27.573 24.431 1.00 0.00 C ATOM 307 C CYS A 21 16.722 27.127 23.783 1.00 0.00 C ATOM 308 O CYS A 21 15.935 27.975 23.355 1.00 0.00 O ATOM 309 CB CYS A 21 17.817 28.353 25.729 1.00 0.00 C ATOM 310 SG CYS A 21 16.795 27.501 26.959 1.00 0.00 S ATOM 0 H CYS A 21 18.717 29.400 23.675 1.00 0.00 H new ATOM 0 HA CYS A 21 18.588 26.654 24.654 1.00 0.00 H new ATOM 0 HB2 CYS A 21 18.785 28.580 26.176 1.00 0.00 H new ATOM 0 HB3 CYS A 21 17.348 29.306 25.485 1.00 0.00 H new ATOM 0 HG CYS A 21 16.670 28.251 28.014 1.00 0.00 H new ATOM 315 N ILE A 22 16.453 25.813 23.747 1.00 0.00 N ATOM 316 CA ILE A 22 15.273 25.217 23.094 1.00 0.00 C ATOM 317 C ILE A 22 14.537 24.297 24.076 1.00 0.00 C ATOM 318 O ILE A 22 14.838 23.104 24.205 1.00 0.00 O ATOM 319 CB ILE A 22 15.667 24.530 21.759 1.00 0.00 C ATOM 320 CG1 ILE A 22 16.406 25.464 20.766 1.00 0.00 C ATOM 321 CG2 ILE A 22 14.433 23.917 21.067 1.00 0.00 C ATOM 322 CD1 ILE A 22 15.586 26.630 20.189 1.00 0.00 C ATOM 0 H ILE A 22 17.062 25.118 24.180 1.00 0.00 H new ATOM 0 HA ILE A 22 14.567 26.001 22.820 1.00 0.00 H new ATOM 0 HB ILE A 22 16.369 23.744 22.037 1.00 0.00 H new ATOM 0 HG12 ILE A 22 17.280 25.877 21.270 1.00 0.00 H new ATOM 0 HG13 ILE A 22 16.773 24.860 19.936 1.00 0.00 H new ATOM 0 HG21 ILE A 22 14.737 23.442 20.134 1.00 0.00 H new ATOM 0 HG22 ILE A 22 13.981 23.173 21.722 1.00 0.00 H new ATOM 0 HG23 ILE A 22 13.707 24.702 20.855 1.00 0.00 H new ATOM 0 HD11 ILE A 22 16.209 27.211 19.509 1.00 0.00 H new ATOM 0 HD12 ILE A 22 14.726 26.237 19.647 1.00 0.00 H new ATOM 0 HD13 ILE A 22 15.241 27.269 21.002 1.00 0.00 H new ATOM 334 N GLY A 23 13.572 24.881 24.789 1.00 0.00 N ATOM 335 CA GLY A 23 12.847 24.263 25.889 1.00 0.00 C ATOM 336 C GLY A 23 13.751 23.986 27.090 1.00 0.00 C ATOM 337 O GLY A 23 14.167 24.890 27.811 1.00 0.00 O ATOM 0 H GLY A 23 13.266 25.836 24.604 1.00 0.00 H new ATOM 0 HA2 GLY A 23 12.028 24.915 26.195 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.401 23.329 25.549 1.00 0.00 H new ATOM 341 N GLU A 24 14.031 22.709 27.310 1.00 0.00 N ATOM 342 CA GLU A 24 14.711 22.189 28.511 1.00 0.00 C ATOM 343 C GLU A 24 16.244 22.139 28.424 1.00 0.00 C ATOM 344 O GLU A 24 16.909 21.788 29.404 1.00 0.00 O ATOM 345 CB GLU A 24 14.179 20.782 28.828 1.00 0.00 C ATOM 346 CG GLU A 24 14.624 19.728 27.795 1.00 0.00 C ATOM 347 CD GLU A 24 14.196 18.302 28.174 1.00 0.00 C ATOM 348 OE1 GLU A 24 13.169 18.113 28.871 1.00 0.00 O ATOM 349 OE2 GLU A 24 14.883 17.338 27.752 1.00 0.00 O1- ATOM 0 H GLU A 24 13.788 21.976 26.644 1.00 0.00 H new ATOM 0 HA GLU A 24 14.483 22.900 29.305 1.00 0.00 H new ATOM 0 HB2 GLU A 24 14.524 20.483 29.818 1.00 0.00 H new ATOM 0 HB3 GLU A 24 13.090 20.810 28.865 1.00 0.00 H new ATOM 0 HG2 GLU A 24 14.205 19.981 26.821 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.709 19.762 27.693 1.00 0.00 H new ATOM 356 N GLU A 25 16.808 22.378 27.235 1.00 0.00 N ATOM 357 CA GLU A 25 18.234 22.201 26.979 1.00 0.00 C ATOM 358 C GLU A 25 18.761 23.155 25.894 1.00 0.00 C ATOM 359 O GLU A 25 18.056 23.467 24.928 1.00 0.00 O ATOM 360 CB GLU A 25 18.536 20.726 26.646 1.00 0.00 C ATOM 361 CG GLU A 25 20.022 20.378 26.460 1.00 0.00 C ATOM 362 CD GLU A 25 20.851 20.568 27.737 1.00 0.00 C ATOM 363 OE1 GLU A 25 21.450 19.576 28.218 1.00 0.00 O ATOM 364 OE2 GLU A 25 20.891 21.687 28.307 1.00 0.00 O1- ATOM 0 H GLU A 25 16.282 22.701 26.423 1.00 0.00 H new ATOM 0 HA GLU A 25 18.770 22.464 27.891 1.00 0.00 H new ATOM 0 HB2 GLU A 25 18.132 20.102 27.443 1.00 0.00 H new ATOM 0 HB3 GLU A 25 18.002 20.462 25.733 1.00 0.00 H new ATOM 0 HG2 GLU A 25 20.108 19.343 26.130 1.00 0.00 H new ATOM 0 HG3 GLU A 25 20.438 21.001 25.668 1.00 0.00 H new ATOM 371 N CYS A 26 20.012 23.607 26.027 1.00 0.00 N ATOM 372 CA CYS A 26 20.648 24.492 25.049 1.00 0.00 C ATOM 373 C CYS A 26 21.512 23.740 24.022 1.00 0.00 C ATOM 374 O CYS A 26 22.366 22.913 24.369 1.00 0.00 O ATOM 375 CB CYS A 26 21.400 25.602 25.783 1.00 0.00 C ATOM 376 SG CYS A 26 22.195 26.820 24.710 1.00 0.00 S ATOM 0 H CYS A 26 20.612 23.369 26.817 1.00 0.00 H new ATOM 0 HA CYS A 26 19.868 24.954 24.444 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.702 26.120 26.441 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.160 25.147 26.418 1.00 0.00 H new ATOM 381 N LYS A 27 21.303 24.077 22.746 1.00 0.00 N ATOM 382 CA LYS A 27 21.921 23.468 21.558 1.00 0.00 C ATOM 383 C LYS A 27 22.449 24.548 20.608 1.00 0.00 C ATOM 384 O LYS A 27 22.029 25.704 20.677 1.00 0.00 O ATOM 385 CB LYS A 27 20.934 22.497 20.871 1.00 0.00 C ATOM 386 CG LYS A 27 19.518 23.072 20.645 1.00 0.00 C ATOM 387 CD LYS A 27 18.671 22.255 19.654 1.00 0.00 C ATOM 388 CE LYS A 27 18.475 20.804 20.105 1.00 0.00 C ATOM 389 NZ LYS A 27 17.611 20.043 19.170 1.00 0.00 N1+ ATOM 0 H LYS A 27 20.659 24.828 22.497 1.00 0.00 H new ATOM 0 HA LYS A 27 22.782 22.876 21.868 1.00 0.00 H new ATOM 0 HB2 LYS A 27 21.349 22.199 19.908 1.00 0.00 H new ATOM 0 HB3 LYS A 27 20.853 21.594 21.476 1.00 0.00 H new ATOM 0 HG2 LYS A 27 18.998 23.119 21.602 1.00 0.00 H new ATOM 0 HG3 LYS A 27 19.605 24.095 20.278 1.00 0.00 H new ATOM 0 HD2 LYS A 27 17.697 22.730 19.536 1.00 0.00 H new ATOM 0 HD3 LYS A 27 19.151 22.266 18.676 1.00 0.00 H new ATOM 0 HE2 LYS A 27 19.446 20.314 20.182 1.00 0.00 H new ATOM 0 HE3 LYS A 27 18.032 20.791 21.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 17.504 19.067 19.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 16.676 20.495 19.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 18.046 20.033 18.225 1.00 0.00 H new ATOM 403 N CYS A 28 23.385 24.192 19.735 1.00 0.00 N ATOM 404 CA CYS A 28 24.108 25.144 18.885 1.00 0.00 C ATOM 405 C CYS A 28 24.198 24.681 17.421 1.00 0.00 C ATOM 406 O CYS A 28 24.203 23.480 17.153 1.00 0.00 O ATOM 407 CB CYS A 28 25.466 25.420 19.531 1.00 0.00 C ATOM 408 SG CYS A 28 26.512 23.970 19.786 1.00 0.00 S ATOM 0 H CYS A 28 23.670 23.223 19.592 1.00 0.00 H new ATOM 0 HA CYS A 28 23.555 26.081 18.824 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.007 26.132 18.908 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.300 25.901 20.495 1.00 0.00 H new ATOM 413 N VAL A 29 24.264 25.621 16.469 1.00 0.00 N ATOM 414 CA VAL A 29 24.128 25.347 15.019 1.00 0.00 C ATOM 415 C VAL A 29 25.111 26.152 14.146 1.00 0.00 C ATOM 416 O VAL A 29 25.529 27.242 14.555 1.00 0.00 O ATOM 417 CB VAL A 29 22.682 25.576 14.516 1.00 0.00 C ATOM 418 CG1 VAL A 29 21.664 24.700 15.256 1.00 0.00 C ATOM 419 CG2 VAL A 29 22.236 27.040 14.609 1.00 0.00 C ATOM 0 H VAL A 29 24.415 26.608 16.679 1.00 0.00 H new ATOM 0 HA VAL A 29 24.381 24.292 14.911 1.00 0.00 H new ATOM 0 HB VAL A 29 22.707 25.291 13.464 1.00 0.00 H new ATOM 0 HG11 VAL A 29 20.665 24.897 14.868 1.00 0.00 H new ATOM 0 HG12 VAL A 29 21.911 23.649 15.106 1.00 0.00 H new ATOM 0 HG13 VAL A 29 21.692 24.931 16.321 1.00 0.00 H new ATOM 0 HG21 VAL A 29 21.214 27.133 14.241 1.00 0.00 H new ATOM 0 HG22 VAL A 29 22.279 27.368 15.647 1.00 0.00 H new ATOM 0 HG23 VAL A 29 22.897 27.661 14.004 1.00 0.00 H new ATOM 429 N PRO A 30 25.482 25.651 12.948 1.00 0.00 N ATOM 430 CA PRO A 30 26.272 26.396 11.961 1.00 0.00 C ATOM 431 C PRO A 30 25.579 27.674 11.456 1.00 0.00 C ATOM 432 O PRO A 30 24.369 27.849 11.623 1.00 0.00 O ATOM 433 CB PRO A 30 26.507 25.420 10.798 1.00 0.00 C ATOM 434 CG PRO A 30 26.307 24.040 11.414 1.00 0.00 C ATOM 435 CD PRO A 30 25.229 24.302 12.455 1.00 0.00 C ATOM 0 HA PRO A 30 27.199 26.743 12.418 1.00 0.00 H new ATOM 0 HB2 PRO A 30 25.805 25.597 9.983 1.00 0.00 H new ATOM 0 HB3 PRO A 30 27.510 25.529 10.384 1.00 0.00 H new ATOM 0 HG2 PRO A 30 25.987 23.307 10.674 1.00 0.00 H new ATOM 0 HG3 PRO A 30 27.223 23.659 11.865 1.00 0.00 H new ATOM 0 HD2 PRO A 30 24.234 24.225 12.017 1.00 0.00 H new ATOM 0 HD3 PRO A 30 25.279 23.573 13.264 1.00 0.00 H new ATOM 443 N TYR A 31 26.343 28.554 10.801 1.00 0.00 N ATOM 444 CA TYR A 31 25.856 29.827 10.234 1.00 0.00 C ATOM 445 C TYR A 31 24.868 29.639 9.074 1.00 0.00 C ATOM 446 O TYR A 31 25.141 28.813 8.169 1.00 0.00 O ATOM 447 CB TYR A 31 27.042 30.716 9.807 1.00 0.00 C ATOM 448 CG TYR A 31 28.226 30.774 10.764 1.00 0.00 C ATOM 449 CD1 TYR A 31 29.533 30.659 10.252 1.00 0.00 C ATOM 450 CD2 TYR A 31 28.034 30.935 12.151 1.00 0.00 C ATOM 451 CE1 TYR A 31 30.642 30.666 11.121 1.00 0.00 C ATOM 452 CE2 TYR A 31 29.140 30.951 13.024 1.00 0.00 C ATOM 453 CZ TYR A 31 30.446 30.806 12.509 1.00 0.00 C ATOM 454 OH TYR A 31 31.528 30.838 13.336 1.00 0.00 O ATOM 455 OXT TYR A 31 23.830 30.342 9.053 1.00 0.00 O1- ATOM 0 H TYR A 31 27.339 28.403 10.644 1.00 0.00 H new ATOM 0 HA TYR A 31 25.299 30.327 11.027 1.00 0.00 H new ATOM 0 HB2 TYR A 31 27.402 30.364 8.840 1.00 0.00 H new ATOM 0 HB3 TYR A 31 26.672 31.731 9.660 1.00 0.00 H new ATOM 0 HD1 TYR A 31 29.686 30.565 9.187 1.00 0.00 H new ATOM 0 HD2 TYR A 31 27.035 31.047 12.546 1.00 0.00 H new ATOM 0 HE1 TYR A 31 31.641 30.564 10.724 1.00 0.00 H new ATOM 0 HE2 TYR A 31 28.988 31.074 14.086 1.00 0.00 H new ATOM 0 HH TYR A 31 31.228 30.940 14.263 1.00 0.00 H new