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 6 ASN : amide:sc= 0.903 K(o=0.9,f=-5.2!) USER MOD Single : A 13 SER OG : rot 102:sc= 1.22 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 23 CYS SG : rot 180:sc= -1.22 USER MOD Single : A 29 LYS NZ :NH3+ -133:sc= 1.12 (180deg=-0.167) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N ASN A 6 31.299 20.070 18.295 1.00 0.00 N ATOM 62 CA ASN A 6 30.404 19.815 17.176 1.00 0.00 C ATOM 63 C ASN A 6 29.066 20.507 17.397 1.00 0.00 C ATOM 64 O ASN A 6 28.715 20.922 18.501 1.00 0.00 O ATOM 65 CB ASN A 6 30.256 18.301 16.980 1.00 0.00 C ATOM 66 CG ASN A 6 29.942 17.923 15.551 1.00 0.00 C ATOM 67 OD1 ASN A 6 28.792 17.833 15.161 1.00 0.00 O ATOM 68 ND2 ASN A 6 30.942 17.743 14.726 1.00 0.00 N ATOM 0 HA ASN A 6 30.824 20.231 16.260 1.00 0.00 H new ATOM 0 HB2 ASN A 6 31.178 17.808 17.287 1.00 0.00 H new ATOM 0 HB3 ASN A 6 29.464 17.931 17.631 1.00 0.00 H new ATOM 0 HD21 ASN A 6 30.762 17.525 13.746 1.00 0.00 H new ATOM 0 HD22 ASN A 6 31.902 17.821 15.063 1.00 0.00 H new ATOM 75 N LEU A 7 28.322 20.617 16.309 1.00 0.00 N ATOM 76 CA LEU A 7 27.046 21.273 16.232 1.00 0.00 C ATOM 77 C LEU A 7 26.026 20.419 15.503 1.00 0.00 C ATOM 78 O LEU A 7 24.879 20.419 15.917 1.00 0.00 O ATOM 79 CB LEU A 7 27.284 22.607 15.550 1.00 0.00 C ATOM 80 CG LEU A 7 26.078 23.490 15.757 1.00 0.00 C ATOM 81 CD1 LEU A 7 26.536 24.946 15.795 1.00 0.00 C ATOM 82 CD2 LEU A 7 25.058 23.432 14.612 1.00 0.00 C ATOM 0 H LEU A 7 28.616 20.227 15.413 1.00 0.00 H new ATOM 0 HA LEU A 7 26.624 21.432 17.224 1.00 0.00 H new ATOM 0 HB2 LEU A 7 28.174 23.085 15.959 1.00 0.00 H new ATOM 0 HB3 LEU A 7 27.463 22.458 14.485 1.00 0.00 H new ATOM 0 HG LEU A 7 25.612 23.136 16.677 1.00 0.00 H new ATOM 0 HD11 LEU A 7 25.673 25.595 15.944 1.00 0.00 H new ATOM 0 HD12 LEU A 7 27.240 25.085 16.615 1.00 0.00 H new ATOM 0 HD13 LEU A 7 27.022 25.199 14.853 1.00 0.00 H new ATOM 0 HD21 LEU A 7 24.221 24.094 14.836 1.00 0.00 H new ATOM 0 HD22 LEU A 7 25.534 23.750 13.684 1.00 0.00 H new ATOM 0 HD23 LEU A 7 24.693 22.411 14.501 1.00 0.00 H new ATOM 94 N ARG A 8 26.424 19.614 14.519 1.00 0.00 N ATOM 95 CA ARG A 8 25.570 18.533 14.004 1.00 0.00 C ATOM 96 C ARG A 8 25.190 17.539 15.100 1.00 0.00 C ATOM 97 O ARG A 8 24.000 17.356 15.336 1.00 0.00 O ATOM 98 CB ARG A 8 26.249 17.852 12.808 1.00 0.00 C ATOM 99 CG ARG A 8 25.670 18.371 11.489 1.00 0.00 C ATOM 100 CD ARG A 8 24.419 17.599 11.033 1.00 0.00 C ATOM 101 NE ARG A 8 23.185 17.931 11.772 1.00 0.00 N ATOM 102 CZ ARG A 8 22.396 18.975 11.609 1.00 0.00 C ATOM 103 NH1 ARG A 8 22.715 19.996 10.864 1.00 0.00 N ATOM 104 NH2 ARG A 8 21.246 18.983 12.207 1.00 0.00 N ATOM 0 H ARG A 8 27.332 19.686 14.059 1.00 0.00 H new ATOM 0 HA ARG A 8 24.633 18.968 13.655 1.00 0.00 H new ATOM 0 HB2 ARG A 8 27.322 18.039 12.838 1.00 0.00 H new ATOM 0 HB3 ARG A 8 26.111 16.773 12.872 1.00 0.00 H new ATOM 0 HG2 ARG A 8 25.418 19.426 11.600 1.00 0.00 H new ATOM 0 HG3 ARG A 8 26.433 18.305 10.713 1.00 0.00 H new ATOM 0 HD2 ARG A 8 24.255 17.794 9.973 1.00 0.00 H new ATOM 0 HD3 ARG A 8 24.611 16.531 11.135 1.00 0.00 H new ATOM 0 HE ARG A 8 22.908 17.271 12.499 1.00 0.00 H new ATOM 0 HH11 ARG A 8 23.610 20.011 10.375 1.00 0.00 H new ATOM 0 HH12 ARG A 8 22.070 20.780 10.770 1.00 0.00 H new ATOM 0 HH21 ARG A 8 20.968 18.193 12.789 1.00 0.00 H new ATOM 0 HH22 ARG A 8 20.619 19.780 12.096 1.00 0.00 H new ATOM 118 N ALA A 9 26.171 17.017 15.839 1.00 0.00 N ATOM 119 CA ALA A 9 26.007 16.198 17.035 1.00 0.00 C ATOM 120 C ALA A 9 25.299 16.945 18.175 1.00 0.00 C ATOM 121 O ALA A 9 24.601 16.327 18.982 1.00 0.00 O ATOM 122 CB ALA A 9 27.390 15.747 17.499 1.00 0.00 C ATOM 0 H ALA A 9 27.153 17.164 15.604 1.00 0.00 H new ATOM 0 HA ALA A 9 25.376 15.347 16.779 1.00 0.00 H new ATOM 0 HB1 ALA A 9 27.291 15.132 18.394 1.00 0.00 H new ATOM 0 HB2 ALA A 9 27.867 15.165 16.710 1.00 0.00 H new ATOM 0 HB3 ALA A 9 28.001 16.621 17.725 1.00 0.00 H new ATOM 128 N CYS A 10 25.422 18.276 18.211 1.00 0.00 N ATOM 129 CA CYS A 10 24.750 19.099 19.212 1.00 0.00 C ATOM 130 C CYS A 10 23.266 19.223 18.868 1.00 0.00 C ATOM 131 O CYS A 10 22.413 18.926 19.691 1.00 0.00 O ATOM 132 CB CYS A 10 25.425 20.470 19.290 1.00 0.00 C ATOM 133 SG CYS A 10 25.157 21.387 20.824 1.00 0.00 S ATOM 0 H CYS A 10 25.988 18.807 17.549 1.00 0.00 H new ATOM 0 HA CYS A 10 24.829 18.628 20.192 1.00 0.00 H new ATOM 0 HB2 CYS A 10 26.498 20.335 19.151 1.00 0.00 H new ATOM 0 HB3 CYS A 10 25.070 21.078 18.458 1.00 0.00 H new ATOM 138 N GLU A 11 22.938 19.567 17.623 1.00 0.00 N ATOM 139 CA GLU A 11 21.577 19.651 17.100 1.00 0.00 C ATOM 140 C GLU A 11 20.782 18.367 17.372 1.00 0.00 C ATOM 141 O GLU A 11 19.719 18.421 17.991 1.00 0.00 O ATOM 142 CB GLU A 11 21.624 19.962 15.592 1.00 0.00 C ATOM 143 CG GLU A 11 21.854 21.455 15.309 1.00 0.00 C ATOM 144 CD GLU A 11 20.526 22.211 15.261 1.00 0.00 C ATOM 145 OE1 GLU A 11 19.767 22.152 16.257 1.00 0.00 O ATOM 146 OE2 GLU A 11 20.184 22.778 14.195 1.00 0.00 O ATOM 0 H GLU A 11 23.642 19.804 16.924 1.00 0.00 H new ATOM 0 HA GLU A 11 21.059 20.458 17.617 1.00 0.00 H new ATOM 0 HB2 GLU A 11 22.421 19.380 15.128 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.689 19.647 15.129 1.00 0.00 H new ATOM 0 HG2 GLU A 11 22.493 21.882 16.082 1.00 0.00 H new ATOM 0 HG3 GLU A 11 22.379 21.573 14.361 1.00 0.00 H new ATOM 153 N LEU A 12 21.345 17.202 17.030 1.00 0.00 N ATOM 154 CA LEU A 12 20.726 15.884 17.230 1.00 0.00 C ATOM 155 C LEU A 12 20.724 15.398 18.692 1.00 0.00 C ATOM 156 O LEU A 12 20.114 14.370 19.008 1.00 0.00 O ATOM 157 CB LEU A 12 21.336 14.883 16.224 1.00 0.00 C ATOM 158 CG LEU A 12 22.852 14.607 16.354 1.00 0.00 C ATOM 159 CD1 LEU A 12 23.173 13.539 17.400 1.00 0.00 C ATOM 160 CD2 LEU A 12 23.415 14.120 15.020 1.00 0.00 C ATOM 0 H LEU A 12 22.266 17.147 16.596 1.00 0.00 H new ATOM 0 HA LEU A 12 19.660 15.971 17.019 1.00 0.00 H new ATOM 0 HB2 LEU A 12 20.807 13.935 16.324 1.00 0.00 H new ATOM 0 HB3 LEU A 12 21.142 15.252 15.217 1.00 0.00 H new ATOM 0 HG LEU A 12 23.304 15.550 16.661 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.251 13.388 17.447 1.00 0.00 H new ATOM 0 HD12 LEU A 12 22.809 13.864 18.375 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.687 12.603 17.125 1.00 0.00 H new ATOM 0 HD21 LEU A 12 24.483 13.929 15.124 1.00 0.00 H new ATOM 0 HD22 LEU A 12 22.909 13.201 14.725 1.00 0.00 H new ATOM 0 HD23 LEU A 12 23.255 14.882 14.258 1.00 0.00 H new ATOM 172 N SER A 13 21.370 16.149 19.589 1.00 0.00 N ATOM 173 CA SER A 13 21.331 15.960 21.044 1.00 0.00 C ATOM 174 C SER A 13 20.432 16.974 21.765 1.00 0.00 C ATOM 175 O SER A 13 19.901 16.680 22.835 1.00 0.00 O ATOM 176 CB SER A 13 22.752 16.024 21.611 1.00 0.00 C ATOM 177 OG SER A 13 23.524 14.964 21.073 1.00 0.00 O ATOM 0 H SER A 13 21.957 16.936 19.312 1.00 0.00 H new ATOM 0 HA SER A 13 20.895 14.977 21.223 1.00 0.00 H new ATOM 0 HB2 SER A 13 23.210 16.982 21.366 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.725 15.953 22.698 1.00 0.00 H new ATOM 0 HG SER A 13 24.099 15.308 20.358 1.00 0.00 H new ATOM 183 N CYS A 14 20.222 18.151 21.176 1.00 0.00 N ATOM 184 CA CYS A 14 19.412 19.242 21.712 1.00 0.00 C ATOM 185 C CYS A 14 17.958 19.198 21.229 1.00 0.00 C ATOM 186 O CYS A 14 17.066 19.623 21.968 1.00 0.00 O ATOM 187 CB CYS A 14 20.089 20.565 21.355 1.00 0.00 C ATOM 188 SG CYS A 14 21.692 20.807 22.158 1.00 0.00 S ATOM 0 H CYS A 14 20.632 18.379 20.270 1.00 0.00 H new ATOM 0 HA CYS A 14 19.354 19.136 22.795 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.224 20.613 20.274 1.00 0.00 H new ATOM 0 HB3 CYS A 14 19.428 21.386 21.631 1.00 0.00 H new ATOM 193 N ARG A 15 17.688 18.581 20.067 1.00 0.00 N ATOM 194 CA ARG A 15 16.333 18.250 19.587 1.00 0.00 C ATOM 195 C ARG A 15 15.529 17.511 20.661 1.00 0.00 C ATOM 196 O ARG A 15 14.332 17.745 20.815 1.00 0.00 O ATOM 197 CB ARG A 15 16.464 17.374 18.318 1.00 0.00 C ATOM 198 CG ARG A 15 15.244 17.458 17.383 1.00 0.00 C ATOM 199 CD ARG A 15 15.490 18.401 16.192 1.00 0.00 C ATOM 200 NE ARG A 15 15.843 19.762 16.639 1.00 0.00 N ATOM 201 CZ ARG A 15 16.950 20.439 16.398 1.00 0.00 C ATOM 202 NH1 ARG A 15 17.895 20.074 15.591 1.00 0.00 N ATOM 203 NH2 ARG A 15 17.183 21.562 16.995 1.00 0.00 N ATOM 0 H ARG A 15 18.421 18.291 19.420 1.00 0.00 H new ATOM 0 HA ARG A 15 15.798 19.171 19.356 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.355 17.677 17.768 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.612 16.336 18.617 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.003 16.462 17.012 1.00 0.00 H new ATOM 0 HG3 ARG A 15 14.379 17.806 17.947 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.292 18.002 15.571 1.00 0.00 H new ATOM 0 HD3 ARG A 15 14.596 18.442 15.570 1.00 0.00 H new ATOM 0 HE ARG A 15 15.143 20.240 17.206 1.00 0.00 H new ATOM 0 HH11 ARG A 15 17.817 19.196 15.078 1.00 0.00 H new ATOM 0 HH12 ARG A 15 18.717 20.665 15.468 1.00 0.00 H new ATOM 0 HH21 ARG A 15 16.507 21.935 17.662 1.00 0.00 H new ATOM 0 HH22 ARG A 15 18.043 22.075 16.799 1.00 0.00 H new ATOM 217 N SER A 16 16.246 16.711 21.457 1.00 0.00 N ATOM 218 CA SER A 16 15.742 15.902 22.564 1.00 0.00 C ATOM 219 C SER A 16 15.136 16.708 23.718 1.00 0.00 C ATOM 220 O SER A 16 14.262 16.183 24.401 1.00 0.00 O ATOM 221 CB SER A 16 16.875 15.032 23.117 1.00 0.00 C ATOM 222 OG SER A 16 17.425 14.213 22.093 1.00 0.00 O ATOM 0 H SER A 16 17.253 16.607 21.336 1.00 0.00 H new ATOM 0 HA SER A 16 14.934 15.302 22.146 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.654 15.666 23.540 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.498 14.407 23.927 1.00 0.00 H new ATOM 0 HG SER A 16 18.148 13.666 22.465 1.00 0.00 H new ATOM 228 N LEU A 17 15.544 17.972 23.941 1.00 0.00 N ATOM 229 CA LEU A 17 14.930 18.849 24.937 1.00 0.00 C ATOM 230 C LEU A 17 13.876 19.789 24.323 1.00 0.00 C ATOM 231 O LEU A 17 13.217 20.536 25.044 1.00 0.00 O ATOM 232 CB LEU A 17 15.898 19.494 25.940 1.00 0.00 C ATOM 233 CG LEU A 17 17.363 19.627 25.571 1.00 0.00 C ATOM 234 CD1 LEU A 17 18.089 20.424 26.666 1.00 0.00 C ATOM 235 CD2 LEU A 17 18.126 18.344 25.376 1.00 0.00 C ATOM 0 H LEU A 17 16.312 18.408 23.430 1.00 0.00 H new ATOM 0 HA LEU A 17 14.367 18.186 25.594 1.00 0.00 H new ATOM 0 HB2 LEU A 17 15.523 20.493 26.162 1.00 0.00 H new ATOM 0 HB3 LEU A 17 15.843 18.920 26.865 1.00 0.00 H new ATOM 0 HG LEU A 17 17.347 20.122 24.600 1.00 0.00 H new ATOM 0 HD11 LEU A 17 19.143 20.523 26.406 1.00 0.00 H new ATOM 0 HD12 LEU A 17 17.642 21.414 26.752 1.00 0.00 H new ATOM 0 HD13 LEU A 17 17.998 19.901 27.618 1.00 0.00 H new ATOM 0 HD21 LEU A 17 19.160 18.571 25.116 1.00 0.00 H new ATOM 0 HD22 LEU A 17 18.103 17.763 26.298 1.00 0.00 H new ATOM 0 HD23 LEU A 17 17.668 17.767 24.573 1.00 0.00 H new ATOM 247 N GLY A 18 13.723 19.764 22.994 1.00 0.00 N ATOM 248 CA GLY A 18 13.046 20.804 22.221 1.00 0.00 C ATOM 249 C GLY A 18 13.930 22.028 21.941 1.00 0.00 C ATOM 250 O GLY A 18 13.411 23.121 21.729 1.00 0.00 O ATOM 0 H GLY A 18 14.076 19.001 22.416 1.00 0.00 H new ATOM 0 HA2 GLY A 18 12.711 20.382 21.273 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.154 21.125 22.760 1.00 0.00 H new ATOM 254 N LEU A 19 15.262 21.897 22.008 1.00 0.00 N ATOM 255 CA LEU A 19 16.214 23.013 21.878 1.00 0.00 C ATOM 256 C LEU A 19 16.837 23.071 20.474 1.00 0.00 C ATOM 257 O LEU A 19 16.542 22.260 19.597 1.00 0.00 O ATOM 258 CB LEU A 19 17.302 22.918 22.966 1.00 0.00 C ATOM 259 CG LEU A 19 16.902 22.994 24.447 1.00 0.00 C ATOM 260 CD1 LEU A 19 17.573 24.037 25.337 1.00 0.00 C ATOM 261 CD2 LEU A 19 15.407 23.171 24.750 1.00 0.00 C ATOM 0 H LEU A 19 15.718 20.997 22.157 1.00 0.00 H new ATOM 0 HA LEU A 19 15.662 23.942 22.020 1.00 0.00 H new ATOM 0 HB2 LEU A 19 17.829 21.976 22.819 1.00 0.00 H new ATOM 0 HB3 LEU A 19 18.020 23.717 22.780 1.00 0.00 H new ATOM 0 HG LEU A 19 17.266 21.996 24.692 1.00 0.00 H new ATOM 0 HD11 LEU A 19 17.179 23.958 26.350 1.00 0.00 H new ATOM 0 HD12 LEU A 19 18.649 23.865 25.351 1.00 0.00 H new ATOM 0 HD13 LEU A 19 17.370 25.034 24.946 1.00 0.00 H new ATOM 0 HD21 LEU A 19 15.257 23.210 25.829 1.00 0.00 H new ATOM 0 HD22 LEU A 19 15.052 24.098 24.300 1.00 0.00 H new ATOM 0 HD23 LEU A 19 14.850 22.330 24.336 1.00 0.00 H new ATOM 273 N LEU A 20 17.725 24.040 20.296 1.00 0.00 N ATOM 274 CA LEU A 20 18.646 24.221 19.168 1.00 0.00 C ATOM 275 C LEU A 20 20.057 23.851 19.626 1.00 0.00 C ATOM 276 O LEU A 20 20.460 24.260 20.715 1.00 0.00 O ATOM 277 CB LEU A 20 18.605 25.693 18.728 1.00 0.00 C ATOM 278 CG LEU A 20 19.468 26.052 17.502 1.00 0.00 C ATOM 279 CD1 LEU A 20 18.836 25.549 16.205 1.00 0.00 C ATOM 280 CD2 LEU A 20 19.622 27.570 17.394 1.00 0.00 C ATOM 0 H LEU A 20 17.833 24.781 20.988 1.00 0.00 H new ATOM 0 HA LEU A 20 18.358 23.586 18.330 1.00 0.00 H new ATOM 0 HB2 LEU A 20 17.570 25.959 18.511 1.00 0.00 H new ATOM 0 HB3 LEU A 20 18.924 26.312 19.567 1.00 0.00 H new ATOM 0 HG LEU A 20 20.438 25.574 17.640 1.00 0.00 H new ATOM 0 HD11 LEU A 20 19.471 25.820 15.362 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.732 24.465 16.248 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.853 26.003 16.079 1.00 0.00 H new ATOM 0 HD21 LEU A 20 20.233 27.813 16.525 1.00 0.00 H new ATOM 0 HD22 LEU A 20 18.639 28.029 17.286 1.00 0.00 H new ATOM 0 HD23 LEU A 20 20.104 27.952 18.294 1.00 0.00 H new ATOM 292 N GLY A 21 20.811 23.123 18.806 1.00 0.00 N ATOM 293 CA GLY A 21 22.225 22.863 19.068 1.00 0.00 C ATOM 294 C GLY A 21 23.117 24.023 18.636 1.00 0.00 C ATOM 295 O GLY A 21 23.088 24.430 17.471 1.00 0.00 O ATOM 0 H GLY A 21 20.462 22.699 17.946 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.366 22.676 20.132 1.00 0.00 H new ATOM 0 HA3 GLY A 21 22.529 21.958 18.542 1.00 0.00 H new ATOM 299 N LYS A 22 23.934 24.517 19.570 1.00 0.00 N ATOM 300 CA LYS A 22 25.035 25.459 19.343 1.00 0.00 C ATOM 301 C LYS A 22 26.328 24.976 19.985 1.00 0.00 C ATOM 302 O LYS A 22 26.333 24.492 21.112 1.00 0.00 O ATOM 303 CB LYS A 22 24.701 26.844 19.933 1.00 0.00 C ATOM 304 CG LYS A 22 23.636 27.652 19.185 1.00 0.00 C ATOM 305 CD LYS A 22 23.989 27.777 17.704 1.00 0.00 C ATOM 306 CE LYS A 22 23.237 28.902 16.995 1.00 0.00 C ATOM 307 NZ LYS A 22 23.456 28.814 15.534 1.00 0.00 N ATOM 0 H LYS A 22 23.842 24.259 20.553 1.00 0.00 H new ATOM 0 HA LYS A 22 25.168 25.528 18.263 1.00 0.00 H new ATOM 0 HB2 LYS A 22 24.370 26.708 20.962 1.00 0.00 H new ATOM 0 HB3 LYS A 22 25.618 27.433 19.968 1.00 0.00 H new ATOM 0 HG2 LYS A 22 22.665 27.169 19.292 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.549 28.644 19.627 1.00 0.00 H new ATOM 0 HD2 LYS A 22 25.061 27.949 17.607 1.00 0.00 H new ATOM 0 HD3 LYS A 22 23.771 26.833 17.205 1.00 0.00 H new ATOM 0 HE2 LYS A 22 22.172 28.835 17.216 1.00 0.00 H new ATOM 0 HE3 LYS A 22 23.579 29.869 17.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 22.941 29.583 15.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 24.472 28.900 15.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 23.109 27.898 15.185 1.00 0.00 H new ATOM 321 N CYS A 23 27.446 25.231 19.314 1.00 0.00 N ATOM 322 CA CYS A 23 28.728 25.360 20.008 1.00 0.00 C ATOM 323 C CYS A 23 28.860 26.766 20.623 1.00 0.00 C ATOM 324 O CYS A 23 28.829 27.767 19.899 1.00 0.00 O ATOM 325 CB CYS A 23 29.884 25.029 19.061 1.00 0.00 C ATOM 326 SG CYS A 23 31.497 25.374 19.809 1.00 0.00 S ATOM 0 H CYS A 23 27.494 25.352 18.302 1.00 0.00 H new ATOM 0 HA CYS A 23 28.769 24.642 20.827 1.00 0.00 H new ATOM 0 HB2 CYS A 23 29.832 23.977 18.780 1.00 0.00 H new ATOM 0 HB3 CYS A 23 29.778 25.609 18.144 1.00 0.00 H new ATOM 0 HG CYS A 23 32.440 25.074 18.965 1.00 0.00 H new ATOM 331 N ILE A 24 29.021 26.841 21.949 1.00 0.00 N ATOM 332 CA ILE A 24 29.206 28.071 22.738 1.00 0.00 C ATOM 333 C ILE A 24 30.449 27.887 23.621 1.00 0.00 C ATOM 334 O ILE A 24 30.615 26.847 24.262 1.00 0.00 O ATOM 335 CB ILE A 24 27.950 28.388 23.585 1.00 0.00 C ATOM 336 CG1 ILE A 24 26.646 28.496 22.763 1.00 0.00 C ATOM 337 CG2 ILE A 24 28.147 29.672 24.409 1.00 0.00 C ATOM 338 CD1 ILE A 24 26.571 29.662 21.766 1.00 0.00 C ATOM 0 H ILE A 24 29.027 26.005 22.533 1.00 0.00 H new ATOM 0 HA ILE A 24 29.351 28.922 22.072 1.00 0.00 H new ATOM 0 HB ILE A 24 27.833 27.532 24.250 1.00 0.00 H new ATOM 0 HG12 ILE A 24 26.509 27.565 22.213 1.00 0.00 H new ATOM 0 HG13 ILE A 24 25.809 28.583 23.456 1.00 0.00 H new ATOM 0 HG21 ILE A 24 27.249 29.870 24.994 1.00 0.00 H new ATOM 0 HG22 ILE A 24 28.997 29.547 25.080 1.00 0.00 H new ATOM 0 HG23 ILE A 24 28.335 30.510 23.738 1.00 0.00 H new ATOM 0 HD11 ILE A 24 25.612 29.636 21.248 1.00 0.00 H new ATOM 0 HD12 ILE A 24 26.669 30.606 22.302 1.00 0.00 H new ATOM 0 HD13 ILE A 24 27.379 29.572 21.040 1.00 0.00 H new ATOM 350 N GLY A 25 31.363 28.859 23.641 1.00 0.00 N ATOM 351 CA GLY A 25 32.616 28.756 24.403 1.00 0.00 C ATOM 352 C GLY A 25 33.497 27.557 24.024 1.00 0.00 C ATOM 353 O GLY A 25 34.212 27.036 24.883 1.00 0.00 O ATOM 0 H GLY A 25 31.259 29.737 23.133 1.00 0.00 H new ATOM 0 HA2 GLY A 25 33.190 29.672 24.259 1.00 0.00 H new ATOM 0 HA3 GLY A 25 32.376 28.693 25.464 1.00 0.00 H new ATOM 357 N GLU A 26 33.419 27.111 22.764 1.00 0.00 N ATOM 358 CA GLU A 26 34.082 25.917 22.209 1.00 0.00 C ATOM 359 C GLU A 26 33.691 24.578 22.882 1.00 0.00 C ATOM 360 O GLU A 26 34.501 23.652 22.973 1.00 0.00 O ATOM 361 CB GLU A 26 35.577 26.175 21.982 1.00 0.00 C ATOM 362 CG GLU A 26 35.811 27.377 21.042 1.00 0.00 C ATOM 363 CD GLU A 26 35.186 27.233 19.643 1.00 0.00 C ATOM 364 OE1 GLU A 26 35.480 26.213 18.973 1.00 0.00 O ATOM 365 OE2 GLU A 26 34.436 28.129 19.175 1.00 0.00 O ATOM 0 H GLU A 26 32.861 27.598 22.063 1.00 0.00 H new ATOM 0 HA GLU A 26 33.673 25.746 21.213 1.00 0.00 H new ATOM 0 HB2 GLU A 26 36.064 26.361 22.939 1.00 0.00 H new ATOM 0 HB3 GLU A 26 36.040 25.284 21.557 1.00 0.00 H new ATOM 0 HG2 GLU A 26 35.408 28.273 21.514 1.00 0.00 H new ATOM 0 HG3 GLU A 26 36.884 27.530 20.931 1.00 0.00 H new ATOM 372 N GLU A 27 32.421 24.444 23.303 1.00 0.00 N ATOM 373 CA GLU A 27 31.722 23.161 23.546 1.00 0.00 C ATOM 374 C GLU A 27 30.194 23.261 23.269 1.00 0.00 C ATOM 375 O GLU A 27 29.625 24.352 23.244 1.00 0.00 O ATOM 376 CB GLU A 27 32.034 22.697 24.977 1.00 0.00 C ATOM 377 CG GLU A 27 31.452 21.344 25.407 1.00 0.00 C ATOM 378 CD GLU A 27 31.897 20.161 24.537 1.00 0.00 C ATOM 379 OE1 GLU A 27 31.451 20.061 23.366 1.00 0.00 O ATOM 380 OE2 GLU A 27 32.669 19.289 25.002 1.00 0.00 O ATOM 0 H GLU A 27 31.828 25.253 23.491 1.00 0.00 H new ATOM 0 HA GLU A 27 32.088 22.412 22.844 1.00 0.00 H new ATOM 0 HB2 GLU A 27 33.117 22.653 25.091 1.00 0.00 H new ATOM 0 HB3 GLU A 27 31.671 23.458 25.668 1.00 0.00 H new ATOM 0 HG2 GLU A 27 31.740 21.149 26.440 1.00 0.00 H new ATOM 0 HG3 GLU A 27 30.364 21.406 25.386 1.00 0.00 H new ATOM 387 N CYS A 28 29.513 22.137 23.020 1.00 0.00 N ATOM 388 CA CYS A 28 28.067 22.063 22.762 1.00 0.00 C ATOM 389 C CYS A 28 27.195 22.528 23.953 1.00 0.00 C ATOM 390 O CYS A 28 27.481 22.213 25.115 1.00 0.00 O ATOM 391 CB CYS A 28 27.721 20.624 22.351 1.00 0.00 C ATOM 392 SG CYS A 28 25.957 20.196 22.268 1.00 0.00 S ATOM 0 H CYS A 28 29.966 21.223 22.991 1.00 0.00 H new ATOM 0 HA CYS A 28 27.836 22.760 21.956 1.00 0.00 H new ATOM 0 HB2 CYS A 28 28.163 20.435 21.373 1.00 0.00 H new ATOM 0 HB3 CYS A 28 28.202 19.945 23.055 1.00 0.00 H new ATOM 397 N LYS A 29 26.117 23.266 23.648 1.00 0.00 N ATOM 398 CA LYS A 29 25.010 23.707 24.512 1.00 0.00 C ATOM 399 C LYS A 29 23.673 23.709 23.739 1.00 0.00 C ATOM 400 O LYS A 29 23.654 23.951 22.530 1.00 0.00 O ATOM 401 CB LYS A 29 25.309 25.138 25.003 1.00 0.00 C ATOM 402 CG LYS A 29 26.577 25.308 25.862 1.00 0.00 C ATOM 403 CD LYS A 29 26.516 24.519 27.179 1.00 0.00 C ATOM 404 CE LYS A 29 27.865 24.456 27.900 1.00 0.00 C ATOM 405 NZ LYS A 29 28.860 23.652 27.151 1.00 0.00 N ATOM 0 H LYS A 29 25.985 23.603 22.694 1.00 0.00 H new ATOM 0 HA LYS A 29 24.922 23.019 25.353 1.00 0.00 H new ATOM 0 HB2 LYS A 29 25.394 25.789 24.133 1.00 0.00 H new ATOM 0 HB3 LYS A 29 24.454 25.488 25.581 1.00 0.00 H new ATOM 0 HG2 LYS A 29 27.445 24.982 25.289 1.00 0.00 H new ATOM 0 HG3 LYS A 29 26.721 26.365 26.084 1.00 0.00 H new ATOM 0 HD2 LYS A 29 25.779 24.978 27.838 1.00 0.00 H new ATOM 0 HD3 LYS A 29 26.172 23.505 26.974 1.00 0.00 H new ATOM 0 HE2 LYS A 29 28.248 25.467 28.041 1.00 0.00 H new ATOM 0 HE3 LYS A 29 27.726 24.027 28.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 29.333 22.992 27.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 28.379 23.115 26.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 29.567 24.284 26.725 1.00 0.00 H new ATOM 419 N CYS A 30 22.543 23.506 24.423 1.00 0.00 N ATOM 420 CA CYS A 30 21.207 23.590 23.883 1.00 0.00 C ATOM 421 C CYS A 30 20.614 24.950 24.284 1.00 0.00 C ATOM 422 O CYS A 30 20.684 25.329 25.456 1.00 0.00 O ATOM 423 CB CYS A 30 20.472 22.367 24.430 1.00 0.00 C ATOM 424 SG CYS A 30 21.263 20.760 24.145 1.00 0.00 S ATOM 0 H CYS A 30 22.549 23.268 25.415 1.00 0.00 H new ATOM 0 HA CYS A 30 21.143 23.561 22.795 1.00 0.00 H new ATOM 0 HB2 CYS A 30 20.342 22.498 25.504 1.00 0.00 H new ATOM 0 HB3 CYS A 30 19.476 22.341 23.989 1.00 0.00 H new ATOM 429 N VAL A 31 20.005 25.668 23.336 1.00 0.00 N ATOM 430 CA VAL A 31 19.248 26.908 23.610 1.00 0.00 C ATOM 431 C VAL A 31 17.795 26.806 23.117 1.00 0.00 C ATOM 432 O VAL A 31 17.544 26.128 22.123 1.00 0.00 O ATOM 433 CB VAL A 31 19.930 28.166 23.059 1.00 0.00 C ATOM 434 CG1 VAL A 31 21.305 28.393 23.699 1.00 0.00 C ATOM 435 CG2 VAL A 31 20.085 28.115 21.535 1.00 0.00 C ATOM 0 H VAL A 31 20.019 25.410 22.349 1.00 0.00 H new ATOM 0 HA VAL A 31 19.233 27.014 24.695 1.00 0.00 H new ATOM 0 HB VAL A 31 19.277 29.000 23.316 1.00 0.00 H new ATOM 0 HG11 VAL A 31 21.756 29.294 23.282 1.00 0.00 H new ATOM 0 HG12 VAL A 31 21.190 28.510 24.777 1.00 0.00 H new ATOM 0 HG13 VAL A 31 21.948 27.537 23.493 1.00 0.00 H new ATOM 0 HG21 VAL A 31 20.573 29.026 21.188 1.00 0.00 H new ATOM 0 HG22 VAL A 31 20.691 27.252 21.260 1.00 0.00 H new ATOM 0 HG23 VAL A 31 19.102 28.031 21.072 1.00 0.00 H new ATOM 445 N PRO A 32 16.808 27.388 23.821 1.00 0.00 N ATOM 446 CA PRO A 32 15.422 26.953 23.691 1.00 0.00 C ATOM 447 C PRO A 32 14.757 27.308 22.360 1.00 0.00 C ATOM 448 O PRO A 32 14.714 28.473 21.959 1.00 0.00 O ATOM 449 CB PRO A 32 14.669 27.474 24.917 1.00 0.00 C ATOM 450 CG PRO A 32 15.590 28.548 25.490 1.00 0.00 C ATOM 451 CD PRO A 32 16.979 28.065 25.088 1.00 0.00 C ATOM 0 HA PRO A 32 15.393 25.864 23.666 1.00 0.00 H new ATOM 0 HB2 PRO A 32 13.698 27.886 24.643 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.485 26.679 25.640 1.00 0.00 H new ATOM 0 HG2 PRO A 32 15.370 29.531 25.074 1.00 0.00 H new ATOM 0 HG3 PRO A 32 15.489 28.629 26.572 1.00 0.00 H new ATOM 0 HD2 PRO A 32 17.672 28.901 24.994 1.00 0.00 H new ATOM 0 HD3 PRO A 32 17.392 27.391 25.839 1.00 0.00 H new ATOM 459 N TYR A 33 14.226 26.270 21.702 1.00 0.00 N ATOM 460 CA TYR A 33 13.451 26.354 20.451 1.00 0.00 C ATOM 461 C TYR A 33 11.922 26.330 20.579 1.00 0.00 C ATOM 462 O TYR A 33 11.385 26.162 21.703 1.00 0.00 O ATOM 463 CB TYR A 33 13.971 25.301 19.448 1.00 0.00 C ATOM 464 CG TYR A 33 14.329 25.911 18.114 1.00 0.00 C ATOM 465 CD1 TYR A 33 15.276 26.946 18.102 1.00 0.00 C ATOM 466 CD2 TYR A 33 13.681 25.530 16.925 1.00 0.00 C ATOM 467 CE1 TYR A 33 15.587 27.610 16.898 1.00 0.00 C ATOM 468 CE2 TYR A 33 13.987 26.193 15.718 1.00 0.00 C ATOM 469 CZ TYR A 33 14.947 27.231 15.697 1.00 0.00 C ATOM 470 OH TYR A 33 15.224 27.894 14.542 1.00 0.00 O ATOM 471 OXT TYR A 33 11.243 26.514 19.542 1.00 0.00 O ATOM 0 H TYR A 33 14.326 25.311 22.036 1.00 0.00 H new ATOM 0 HA TYR A 33 13.630 27.361 20.074 1.00 0.00 H new ATOM 0 HB2 TYR A 33 14.847 24.806 19.866 1.00 0.00 H new ATOM 0 HB3 TYR A 33 13.210 24.534 19.302 1.00 0.00 H new ATOM 0 HD1 TYR A 33 15.769 27.235 19.019 1.00 0.00 H new ATOM 0 HD2 TYR A 33 12.952 24.733 16.936 1.00 0.00 H new ATOM 0 HE1 TYR A 33 16.314 28.408 16.894 1.00 0.00 H new ATOM 0 HE2 TYR A 33 13.486 25.906 14.805 1.00 0.00 H new ATOM 0 HH TYR A 33 14.700 27.508 13.809 1.00 0.00 H new