USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 219 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= 0.236 K(o=0.24,f=-1.6!) USER MOD Single : A 13 SER OG : rot -2:sc= 0.198 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=-0.00384 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 61 N ASN A 6 11.101 22.438 22.683 1.00 0.00 N ATOM 62 CA ASN A 6 10.814 21.665 21.472 1.00 0.00 C ATOM 63 C ASN A 6 11.998 21.789 20.507 1.00 0.00 C ATOM 64 O ASN A 6 12.520 22.894 20.331 1.00 0.00 O ATOM 65 CB ASN A 6 9.501 22.131 20.821 1.00 0.00 C ATOM 66 CG ASN A 6 9.104 21.185 19.705 1.00 0.00 C ATOM 67 OD1 ASN A 6 9.502 21.329 18.557 1.00 0.00 O ATOM 68 ND2 ASN A 6 8.379 20.141 20.023 1.00 0.00 N ATOM 0 HA ASN A 6 10.682 20.615 21.733 1.00 0.00 H new ATOM 0 HB2 ASN A 6 8.710 22.173 21.570 1.00 0.00 H new ATOM 0 HB3 ASN A 6 9.620 23.140 20.427 1.00 0.00 H new ATOM 0 HD21 ASN A 6 8.146 19.447 19.313 1.00 0.00 H new ATOM 0 HD22 ASN A 6 8.048 20.022 20.980 1.00 0.00 H new ATOM 75 N LEU A 7 12.407 20.695 19.853 1.00 0.00 N ATOM 76 CA LEU A 7 13.533 20.721 18.918 1.00 0.00 C ATOM 77 C LEU A 7 13.367 21.798 17.856 1.00 0.00 C ATOM 78 O LEU A 7 14.328 22.519 17.639 1.00 0.00 O ATOM 79 CB LEU A 7 13.784 19.332 18.306 1.00 0.00 C ATOM 80 CG LEU A 7 14.879 19.290 17.208 1.00 0.00 C ATOM 81 CD1 LEU A 7 15.525 17.902 17.231 1.00 0.00 C ATOM 82 CD2 LEU A 7 14.335 19.477 15.791 1.00 0.00 C ATOM 0 H LEU A 7 11.971 19.778 19.956 1.00 0.00 H new ATOM 0 HA LEU A 7 14.424 20.986 19.487 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.064 18.645 19.104 1.00 0.00 H new ATOM 0 HB3 LEU A 7 12.850 18.964 17.881 1.00 0.00 H new ATOM 0 HG LEU A 7 15.568 20.106 17.427 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.300 17.848 16.466 1.00 0.00 H new ATOM 0 HD12 LEU A 7 15.969 17.724 18.210 1.00 0.00 H new ATOM 0 HD13 LEU A 7 14.767 17.144 17.033 1.00 0.00 H new ATOM 0 HD21 LEU A 7 15.158 19.436 15.077 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.621 18.684 15.568 1.00 0.00 H new ATOM 0 HD23 LEU A 7 13.838 20.444 15.717 1.00 0.00 H new ATOM 94 N ARG A 8 12.184 21.982 17.259 1.00 0.00 N ATOM 95 CA ARG A 8 11.976 22.967 16.185 1.00 0.00 C ATOM 96 C ARG A 8 12.300 24.398 16.623 1.00 0.00 C ATOM 97 O ARG A 8 12.952 25.143 15.893 1.00 0.00 O ATOM 98 CB ARG A 8 10.526 22.841 15.697 1.00 0.00 C ATOM 99 CG ARG A 8 10.245 23.632 14.411 1.00 0.00 C ATOM 100 CD ARG A 8 8.771 23.522 14.001 1.00 0.00 C ATOM 101 NE ARG A 8 8.345 22.133 13.742 1.00 0.00 N ATOM 102 CZ ARG A 8 8.338 21.499 12.585 1.00 0.00 C ATOM 103 NH1 ARG A 8 8.916 21.977 11.518 1.00 0.00 N ATOM 104 NH2 ARG A 8 7.737 20.353 12.480 1.00 0.00 N ATOM 0 H ARG A 8 11.345 21.456 17.504 1.00 0.00 H new ATOM 0 HA ARG A 8 12.667 22.753 15.370 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.298 21.789 15.525 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.855 23.188 16.482 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.506 24.680 14.561 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.878 23.258 13.606 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.148 23.946 14.789 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.603 24.120 13.105 1.00 0.00 H new ATOM 0 HE ARG A 8 8.019 21.603 14.550 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.398 22.875 11.558 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.886 21.453 10.644 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.272 19.945 13.291 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.730 19.861 11.587 1.00 0.00 H new ATOM 118 N ARG A 9 11.916 24.759 17.852 1.00 0.00 N ATOM 119 CA ARG A 9 12.130 26.104 18.403 1.00 0.00 C ATOM 120 C ARG A 9 13.577 26.350 18.851 1.00 0.00 C ATOM 121 O ARG A 9 13.979 27.513 18.946 1.00 0.00 O ATOM 122 CB ARG A 9 11.077 26.381 19.491 1.00 0.00 C ATOM 123 CG ARG A 9 10.876 27.894 19.689 1.00 0.00 C ATOM 124 CD ARG A 9 9.561 28.233 20.397 1.00 0.00 C ATOM 125 NE ARG A 9 9.601 27.993 21.856 1.00 0.00 N ATOM 126 CZ ARG A 9 9.068 28.762 22.790 1.00 0.00 C ATOM 127 NH1 ARG A 9 8.535 29.923 22.551 1.00 0.00 N ATOM 128 NH2 ARG A 9 9.047 28.404 24.039 1.00 0.00 N ATOM 0 H ARG A 9 11.445 24.124 18.497 1.00 0.00 H new ATOM 0 HA ARG A 9 11.986 26.836 17.609 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.130 25.918 19.213 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.391 25.926 20.430 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.708 28.293 20.269 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.898 28.388 18.718 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.318 29.280 20.215 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.758 27.639 19.960 1.00 0.00 H new ATOM 0 HE ARG A 9 10.087 27.153 22.172 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.512 30.287 21.599 1.00 0.00 H new ATOM 0 HH12 ARG A 9 8.139 30.470 23.316 1.00 0.00 H new ATOM 0 HH21 ARG A 9 9.448 27.509 24.320 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.629 29.018 24.738 1.00 0.00 H new ATOM 142 N CYS A 10 14.379 25.295 19.046 1.00 0.00 N ATOM 143 CA CYS A 10 15.840 25.411 19.145 1.00 0.00 C ATOM 144 C CYS A 10 16.547 25.315 17.781 1.00 0.00 C ATOM 145 O CYS A 10 17.483 26.064 17.523 1.00 0.00 O ATOM 146 CB CYS A 10 16.410 24.364 20.099 1.00 0.00 C ATOM 147 SG CYS A 10 18.126 24.799 20.493 1.00 0.00 S ATOM 0 H CYS A 10 14.035 24.339 19.139 1.00 0.00 H new ATOM 0 HA CYS A 10 16.035 26.408 19.541 1.00 0.00 H new ATOM 0 HB2 CYS A 10 15.814 24.320 21.010 1.00 0.00 H new ATOM 0 HB3 CYS A 10 16.367 23.375 19.642 1.00 0.00 H new ATOM 152 N GLU A 11 16.082 24.442 16.878 1.00 0.00 N ATOM 153 CA GLU A 11 16.565 24.285 15.500 1.00 0.00 C ATOM 154 C GLU A 11 16.720 25.658 14.854 1.00 0.00 C ATOM 155 O GLU A 11 17.771 25.975 14.315 1.00 0.00 O ATOM 156 CB GLU A 11 15.619 23.378 14.687 1.00 0.00 C ATOM 157 CG GLU A 11 16.277 22.728 13.471 1.00 0.00 C ATOM 158 CD GLU A 11 15.257 22.294 12.405 1.00 0.00 C ATOM 159 OE1 GLU A 11 14.810 23.160 11.613 1.00 0.00 O ATOM 160 OE2 GLU A 11 14.894 21.092 12.324 1.00 0.00 O ATOM 0 H GLU A 11 15.324 23.796 17.098 1.00 0.00 H new ATOM 0 HA GLU A 11 17.540 23.799 15.514 1.00 0.00 H new ATOM 0 HB2 GLU A 11 15.232 22.596 15.340 1.00 0.00 H new ATOM 0 HB3 GLU A 11 14.764 23.967 14.354 1.00 0.00 H new ATOM 0 HG2 GLU A 11 16.984 23.429 13.027 1.00 0.00 H new ATOM 0 HG3 GLU A 11 16.850 21.859 13.794 1.00 0.00 H new ATOM 167 N LEU A 12 15.724 26.523 15.025 1.00 0.00 N ATOM 168 CA LEU A 12 15.720 27.879 14.493 1.00 0.00 C ATOM 169 C LEU A 12 16.740 28.840 15.128 1.00 0.00 C ATOM 170 O LEU A 12 17.419 29.555 14.390 1.00 0.00 O ATOM 171 CB LEU A 12 14.290 28.394 14.636 1.00 0.00 C ATOM 172 CG LEU A 12 13.406 27.804 13.529 1.00 0.00 C ATOM 173 CD1 LEU A 12 11.932 27.928 13.925 1.00 0.00 C ATOM 174 CD2 LEU A 12 13.584 28.560 12.212 1.00 0.00 C ATOM 0 H LEU A 12 14.879 26.294 15.549 1.00 0.00 H new ATOM 0 HA LEU A 12 16.043 27.842 13.453 1.00 0.00 H new ATOM 0 HB2 LEU A 12 13.893 28.122 15.614 1.00 0.00 H new ATOM 0 HB3 LEU A 12 14.279 29.482 14.580 1.00 0.00 H new ATOM 0 HG LEU A 12 13.699 26.762 13.400 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.307 27.508 13.137 1.00 0.00 H new ATOM 0 HD12 LEU A 12 11.758 27.385 14.854 1.00 0.00 H new ATOM 0 HD13 LEU A 12 11.680 28.979 14.066 1.00 0.00 H new ATOM 0 HD21 LEU A 12 12.944 28.117 11.449 1.00 0.00 H new ATOM 0 HD22 LEU A 12 13.310 29.606 12.353 1.00 0.00 H new ATOM 0 HD23 LEU A 12 14.625 28.497 11.894 1.00 0.00 H new ATOM 186 N SER A 13 16.912 28.845 16.454 1.00 0.00 N ATOM 187 CA SER A 13 17.949 29.668 17.111 1.00 0.00 C ATOM 188 C SER A 13 19.369 29.140 16.859 1.00 0.00 C ATOM 189 O SER A 13 20.346 29.886 16.942 1.00 0.00 O ATOM 190 CB SER A 13 17.643 29.852 18.603 1.00 0.00 C ATOM 191 OG SER A 13 17.493 28.628 19.305 1.00 0.00 O ATOM 0 H SER A 13 16.349 28.290 17.099 1.00 0.00 H new ATOM 0 HA SER A 13 17.919 30.656 16.651 1.00 0.00 H new ATOM 0 HB2 SER A 13 18.446 30.429 19.062 1.00 0.00 H new ATOM 0 HB3 SER A 13 16.729 30.437 18.709 1.00 0.00 H new ATOM 0 HG SER A 13 17.579 27.879 18.679 1.00 0.00 H new ATOM 197 N CYS A 14 19.474 27.872 16.462 1.00 0.00 N ATOM 198 CA CYS A 14 20.677 27.221 15.963 1.00 0.00 C ATOM 199 C CYS A 14 20.941 27.429 14.460 1.00 0.00 C ATOM 200 O CYS A 14 22.081 27.349 14.003 1.00 0.00 O ATOM 201 CB CYS A 14 20.513 25.737 16.248 1.00 0.00 C ATOM 202 SG CYS A 14 20.672 25.233 17.977 1.00 0.00 S ATOM 0 H CYS A 14 18.674 27.239 16.483 1.00 0.00 H new ATOM 0 HA CYS A 14 21.536 27.665 16.465 1.00 0.00 H new ATOM 0 HB2 CYS A 14 19.532 25.426 15.889 1.00 0.00 H new ATOM 0 HB3 CYS A 14 21.254 25.192 15.663 1.00 0.00 H new ATOM 207 N ARG A 15 19.919 27.713 13.656 1.00 0.00 N ATOM 208 CA ARG A 15 20.053 27.934 12.204 1.00 0.00 C ATOM 209 C ARG A 15 20.507 29.341 11.850 1.00 0.00 C ATOM 210 O ARG A 15 21.233 29.519 10.872 1.00 0.00 O ATOM 211 CB ARG A 15 18.689 27.670 11.602 1.00 0.00 C ATOM 212 CG ARG A 15 18.465 26.162 11.390 1.00 0.00 C ATOM 213 CD ARG A 15 16.997 25.757 11.194 1.00 0.00 C ATOM 214 NE ARG A 15 16.303 26.556 10.170 1.00 0.00 N ATOM 215 CZ ARG A 15 15.024 26.471 9.861 1.00 0.00 C ATOM 216 NH1 ARG A 15 14.241 25.561 10.357 1.00 0.00 N ATOM 217 NH2 ARG A 15 14.510 27.335 9.045 1.00 0.00 N ATOM 0 H ARG A 15 18.959 27.799 13.991 1.00 0.00 H new ATOM 0 HA ARG A 15 20.821 27.268 11.812 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.914 28.068 12.257 1.00 0.00 H new ATOM 0 HB3 ARG A 15 18.600 28.192 10.650 1.00 0.00 H new ATOM 0 HG2 ARG A 15 19.036 25.842 10.519 1.00 0.00 H new ATOM 0 HG3 ARG A 15 18.865 25.624 12.249 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.952 24.704 10.915 1.00 0.00 H new ATOM 0 HD3 ARG A 15 16.470 25.858 12.143 1.00 0.00 H new ATOM 0 HE ARG A 15 16.861 27.236 9.654 1.00 0.00 H new ATOM 0 HH11 ARG A 15 14.610 24.874 11.014 1.00 0.00 H new ATOM 0 HH12 ARG A 15 13.257 25.534 10.089 1.00 0.00 H new ATOM 0 HH21 ARG A 15 15.093 28.072 8.648 1.00 0.00 H new ATOM 0 HH22 ARG A 15 13.522 27.279 8.799 1.00 0.00 H new ATOM 231 N SER A 16 20.211 30.304 12.718 1.00 0.00 N ATOM 232 CA SER A 16 20.819 31.643 12.787 1.00 0.00 C ATOM 233 C SER A 16 22.361 31.627 12.816 1.00 0.00 C ATOM 234 O SER A 16 23.019 32.649 12.612 1.00 0.00 O ATOM 235 CB SER A 16 20.285 32.303 14.064 1.00 0.00 C ATOM 236 OG SER A 16 18.875 32.359 13.973 1.00 0.00 O ATOM 0 H SER A 16 19.500 30.170 13.437 1.00 0.00 H new ATOM 0 HA SER A 16 20.551 32.192 11.884 1.00 0.00 H new ATOM 0 HB2 SER A 16 20.587 31.733 14.942 1.00 0.00 H new ATOM 0 HB3 SER A 16 20.699 33.305 14.176 1.00 0.00 H new ATOM 0 HG SER A 16 18.511 32.777 14.781 1.00 0.00 H new ATOM 242 N LEU A 17 22.945 30.451 13.061 1.00 0.00 N ATOM 243 CA LEU A 17 24.372 30.172 13.200 1.00 0.00 C ATOM 244 C LEU A 17 24.977 29.503 11.951 1.00 0.00 C ATOM 245 O LEU A 17 26.161 29.174 11.945 1.00 0.00 O ATOM 246 CB LEU A 17 24.559 29.267 14.432 1.00 0.00 C ATOM 247 CG LEU A 17 23.613 29.521 15.624 1.00 0.00 C ATOM 248 CD1 LEU A 17 23.979 28.544 16.740 1.00 0.00 C ATOM 249 CD2 LEU A 17 23.797 30.928 16.200 1.00 0.00 C ATOM 0 H LEU A 17 22.387 29.605 13.176 1.00 0.00 H new ATOM 0 HA LEU A 17 24.899 31.118 13.321 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.438 28.231 14.116 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.585 29.376 14.782 1.00 0.00 H new ATOM 0 HG LEU A 17 22.588 29.400 15.272 1.00 0.00 H new ATOM 0 HD11 LEU A 17 23.322 28.705 17.595 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.863 27.521 16.381 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.014 28.707 17.042 1.00 0.00 H new ATOM 0 HD21 LEU A 17 23.114 31.070 17.038 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.824 31.049 16.544 1.00 0.00 H new ATOM 0 HD23 LEU A 17 23.584 31.668 15.428 1.00 0.00 H new ATOM 261 N GLY A 18 24.165 29.213 10.927 1.00 0.00 N ATOM 262 CA GLY A 18 24.555 28.363 9.797 1.00 0.00 C ATOM 263 C GLY A 18 24.566 26.860 10.118 1.00 0.00 C ATOM 264 O GLY A 18 25.079 26.069 9.323 1.00 0.00 O ATOM 0 H GLY A 18 23.210 29.565 10.860 1.00 0.00 H new ATOM 0 HA2 GLY A 18 23.870 28.542 8.968 1.00 0.00 H new ATOM 0 HA3 GLY A 18 25.548 28.659 9.459 1.00 0.00 H new ATOM 268 N LEU A 19 23.998 26.450 11.258 1.00 0.00 N ATOM 269 CA LEU A 19 23.978 25.069 11.760 1.00 0.00 C ATOM 270 C LEU A 19 22.569 24.447 11.676 1.00 0.00 C ATOM 271 O LEU A 19 21.635 25.044 11.140 1.00 0.00 O ATOM 272 CB LEU A 19 24.531 25.066 13.205 1.00 0.00 C ATOM 273 CG LEU A 19 25.923 25.692 13.396 1.00 0.00 C ATOM 274 CD1 LEU A 19 26.352 25.569 14.859 1.00 0.00 C ATOM 275 CD2 LEU A 19 27.000 25.034 12.535 1.00 0.00 C ATOM 0 H LEU A 19 23.519 27.098 11.883 1.00 0.00 H new ATOM 0 HA LEU A 19 24.612 24.444 11.131 1.00 0.00 H new ATOM 0 HB2 LEU A 19 23.825 25.597 13.844 1.00 0.00 H new ATOM 0 HB3 LEU A 19 24.567 24.035 13.557 1.00 0.00 H new ATOM 0 HG LEU A 19 25.832 26.734 13.091 1.00 0.00 H new ATOM 0 HD11 LEU A 19 27.339 26.014 14.988 1.00 0.00 H new ATOM 0 HD12 LEU A 19 25.634 26.088 15.494 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.390 24.516 15.140 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.958 25.521 12.716 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.076 23.977 12.792 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.735 25.134 11.482 1.00 0.00 H new ATOM 287 N LEU A 20 22.426 23.233 12.205 1.00 0.00 N ATOM 288 CA LEU A 20 21.162 22.636 12.658 1.00 0.00 C ATOM 289 C LEU A 20 21.055 22.834 14.175 1.00 0.00 C ATOM 290 O LEU A 20 22.072 23.076 14.819 1.00 0.00 O ATOM 291 CB LEU A 20 21.171 21.143 12.278 1.00 0.00 C ATOM 292 CG LEU A 20 20.011 20.268 12.786 1.00 0.00 C ATOM 293 CD1 LEU A 20 18.704 20.662 12.103 1.00 0.00 C ATOM 294 CD2 LEU A 20 20.280 18.803 12.444 1.00 0.00 C ATOM 0 H LEU A 20 23.221 22.608 12.337 1.00 0.00 H new ATOM 0 HA LEU A 20 20.299 23.106 12.187 1.00 0.00 H new ATOM 0 HB2 LEU A 20 21.192 21.074 11.190 1.00 0.00 H new ATOM 0 HB3 LEU A 20 22.102 20.710 12.643 1.00 0.00 H new ATOM 0 HG LEU A 20 19.932 20.410 13.864 1.00 0.00 H new ATOM 0 HD11 LEU A 20 17.895 20.033 12.475 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.480 21.706 12.320 1.00 0.00 H new ATOM 0 HD13 LEU A 20 18.802 20.529 11.026 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.456 18.188 12.806 1.00 0.00 H new ATOM 0 HD22 LEU A 20 20.369 18.692 11.363 1.00 0.00 H new ATOM 0 HD23 LEU A 20 21.207 18.483 12.919 1.00 0.00 H new ATOM 306 N GLY A 21 19.869 22.668 14.756 1.00 0.00 N ATOM 307 CA GLY A 21 19.687 22.492 16.205 1.00 0.00 C ATOM 308 C GLY A 21 18.902 21.235 16.561 1.00 0.00 C ATOM 309 O GLY A 21 17.963 20.878 15.858 1.00 0.00 O ATOM 0 H GLY A 21 18.994 22.651 14.233 1.00 0.00 H new ATOM 0 HA2 GLY A 21 20.665 22.451 16.685 1.00 0.00 H new ATOM 0 HA3 GLY A 21 19.170 23.363 16.609 1.00 0.00 H new ATOM 313 N LYS A 22 19.289 20.562 17.646 1.00 0.00 N ATOM 314 CA LYS A 22 18.680 19.330 18.148 1.00 0.00 C ATOM 315 C LYS A 22 18.575 19.409 19.673 1.00 0.00 C ATOM 316 O LYS A 22 19.566 19.655 20.353 1.00 0.00 O ATOM 317 CB LYS A 22 19.483 18.101 17.671 1.00 0.00 C ATOM 318 CG LYS A 22 19.525 17.953 16.137 1.00 0.00 C ATOM 319 CD LYS A 22 20.012 16.576 15.657 1.00 0.00 C ATOM 320 CE LYS A 22 21.410 16.249 16.186 1.00 0.00 C ATOM 321 NZ LYS A 22 21.955 15.001 15.605 1.00 0.00 N ATOM 0 H LYS A 22 20.069 20.875 18.224 1.00 0.00 H new ATOM 0 HA LYS A 22 17.672 19.217 17.748 1.00 0.00 H new ATOM 0 HB2 LYS A 22 20.503 18.174 18.049 1.00 0.00 H new ATOM 0 HB3 LYS A 22 19.046 17.201 18.103 1.00 0.00 H new ATOM 0 HG2 LYS A 22 18.527 18.134 15.737 1.00 0.00 H new ATOM 0 HG3 LYS A 22 20.178 18.722 15.725 1.00 0.00 H new ATOM 0 HD2 LYS A 22 19.311 15.808 15.985 1.00 0.00 H new ATOM 0 HD3 LYS A 22 20.022 16.554 14.567 1.00 0.00 H new ATOM 0 HE2 LYS A 22 22.083 17.076 15.961 1.00 0.00 H new ATOM 0 HE3 LYS A 22 21.372 16.155 17.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 22.903 14.822 15.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 21.328 14.205 15.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 22.017 15.098 14.571 1.00 0.00 H new ATOM 335 N CYS A 23 17.369 19.221 20.209 1.00 0.00 N ATOM 336 CA CYS A 23 17.058 19.347 21.644 1.00 0.00 C ATOM 337 C CYS A 23 16.433 18.051 22.207 1.00 0.00 C ATOM 338 O CYS A 23 15.438 18.047 22.934 1.00 0.00 O ATOM 339 CB CYS A 23 16.242 20.628 21.856 1.00 0.00 C ATOM 340 SG CYS A 23 15.974 21.117 23.589 1.00 0.00 S ATOM 0 H CYS A 23 16.556 18.970 19.647 1.00 0.00 H new ATOM 0 HA CYS A 23 17.967 19.459 22.234 1.00 0.00 H new ATOM 0 HB2 CYS A 23 16.745 21.446 21.341 1.00 0.00 H new ATOM 0 HB3 CYS A 23 15.270 20.501 21.379 1.00 0.00 H new ATOM 0 HG CYS A 23 15.275 22.212 23.628 1.00 0.00 H new ATOM 345 N ILE A 24 17.012 16.923 21.791 1.00 0.00 N ATOM 346 CA ILE A 24 16.474 15.562 21.920 1.00 0.00 C ATOM 347 C ILE A 24 16.269 15.143 23.384 1.00 0.00 C ATOM 348 O ILE A 24 15.192 14.657 23.740 1.00 0.00 O ATOM 349 CB ILE A 24 17.401 14.567 21.180 1.00 0.00 C ATOM 350 CG1 ILE A 24 17.732 15.074 19.753 1.00 0.00 C ATOM 351 CG2 ILE A 24 16.747 13.177 21.124 1.00 0.00 C ATOM 352 CD1 ILE A 24 18.506 14.101 18.858 1.00 0.00 C ATOM 0 H ILE A 24 17.921 16.932 21.328 1.00 0.00 H new ATOM 0 HA ILE A 24 15.486 15.549 21.460 1.00 0.00 H new ATOM 0 HB ILE A 24 18.337 14.491 21.733 1.00 0.00 H new ATOM 0 HG12 ILE A 24 16.797 15.331 19.254 1.00 0.00 H new ATOM 0 HG13 ILE A 24 18.310 15.994 19.841 1.00 0.00 H new ATOM 0 HG21 ILE A 24 17.407 12.485 20.601 1.00 0.00 H new ATOM 0 HG22 ILE A 24 16.572 12.816 22.138 1.00 0.00 H new ATOM 0 HG23 ILE A 24 15.797 13.243 20.593 1.00 0.00 H new ATOM 0 HD11 ILE A 24 18.681 14.562 17.886 1.00 0.00 H new ATOM 0 HD12 ILE A 24 19.462 13.861 19.323 1.00 0.00 H new ATOM 0 HD13 ILE A 24 17.926 13.187 18.727 1.00 0.00 H new ATOM 364 N GLY A 25 17.259 15.379 24.249 1.00 0.00 N ATOM 365 CA GLY A 25 17.194 15.099 25.691 1.00 0.00 C ATOM 366 C GLY A 25 16.498 16.184 26.522 1.00 0.00 C ATOM 367 O GLY A 25 16.747 16.297 27.723 1.00 0.00 O ATOM 0 H GLY A 25 18.152 15.780 23.961 1.00 0.00 H new ATOM 0 HA2 GLY A 25 16.672 14.154 25.841 1.00 0.00 H new ATOM 0 HA3 GLY A 25 18.208 14.966 26.068 1.00 0.00 H new ATOM 371 N GLU A 26 15.671 17.022 25.892 1.00 0.00 N ATOM 372 CA GLU A 26 15.151 18.290 26.430 1.00 0.00 C ATOM 373 C GLU A 26 16.238 19.363 26.691 1.00 0.00 C ATOM 374 O GLU A 26 15.930 20.434 27.211 1.00 0.00 O ATOM 375 CB GLU A 26 14.234 18.034 27.651 1.00 0.00 C ATOM 376 CG GLU A 26 12.982 18.918 27.693 1.00 0.00 C ATOM 377 CD GLU A 26 11.812 18.318 26.903 1.00 0.00 C ATOM 378 OE1 GLU A 26 12.004 17.888 25.740 1.00 0.00 O ATOM 379 OE2 GLU A 26 10.669 18.307 27.424 1.00 0.00 O ATOM 0 H GLU A 26 15.328 16.830 24.951 1.00 0.00 H new ATOM 0 HA GLU A 26 14.538 18.733 25.645 1.00 0.00 H new ATOM 0 HB2 GLU A 26 13.927 16.988 27.648 1.00 0.00 H new ATOM 0 HB3 GLU A 26 14.809 18.194 28.563 1.00 0.00 H new ATOM 0 HG2 GLU A 26 12.679 19.064 28.730 1.00 0.00 H new ATOM 0 HG3 GLU A 26 13.222 19.902 27.289 1.00 0.00 H new ATOM 386 N GLU A 27 17.493 19.117 26.282 1.00 0.00 N ATOM 387 CA GLU A 27 18.606 20.084 26.311 1.00 0.00 C ATOM 388 C GLU A 27 19.226 20.250 24.918 1.00 0.00 C ATOM 389 O GLU A 27 19.296 19.275 24.167 1.00 0.00 O ATOM 390 CB GLU A 27 19.648 19.701 27.380 1.00 0.00 C ATOM 391 CG GLU A 27 20.727 18.656 27.027 1.00 0.00 C ATOM 392 CD GLU A 27 20.245 17.200 26.909 1.00 0.00 C ATOM 393 OE1 GLU A 27 20.089 16.518 27.954 1.00 0.00 O ATOM 394 OE2 GLU A 27 20.149 16.675 25.775 1.00 0.00 O ATOM 0 H GLU A 27 17.772 18.209 25.909 1.00 0.00 H new ATOM 0 HA GLU A 27 18.208 21.057 26.597 1.00 0.00 H new ATOM 0 HB2 GLU A 27 20.160 20.614 27.684 1.00 0.00 H new ATOM 0 HB3 GLU A 27 19.106 19.334 28.252 1.00 0.00 H new ATOM 0 HG2 GLU A 27 21.186 18.943 26.081 1.00 0.00 H new ATOM 0 HG3 GLU A 27 21.508 18.699 27.787 1.00 0.00 H new ATOM 401 N CYS A 28 19.658 21.455 24.527 1.00 0.00 N ATOM 402 CA CYS A 28 19.948 21.727 23.114 1.00 0.00 C ATOM 403 C CYS A 28 21.435 21.750 22.719 1.00 0.00 C ATOM 404 O CYS A 28 22.299 22.298 23.418 1.00 0.00 O ATOM 405 CB CYS A 28 19.209 22.977 22.644 1.00 0.00 C ATOM 406 SG CYS A 28 19.083 23.053 20.838 1.00 0.00 S ATOM 0 H CYS A 28 19.812 22.244 25.155 1.00 0.00 H new ATOM 0 HA CYS A 28 19.566 20.857 22.580 1.00 0.00 H new ATOM 0 HB2 CYS A 28 18.209 22.992 23.078 1.00 0.00 H new ATOM 0 HB3 CYS A 28 19.728 23.863 23.009 1.00 0.00 H new ATOM 411 N LYS A 29 21.705 21.208 21.527 1.00 0.00 N ATOM 412 CA LYS A 29 22.940 21.303 20.745 1.00 0.00 C ATOM 413 C LYS A 29 22.624 21.957 19.396 1.00 0.00 C ATOM 414 O LYS A 29 21.704 21.510 18.716 1.00 0.00 O ATOM 415 CB LYS A 29 23.482 19.872 20.555 1.00 0.00 C ATOM 416 CG LYS A 29 24.725 19.793 19.654 1.00 0.00 C ATOM 417 CD LYS A 29 25.162 18.348 19.371 1.00 0.00 C ATOM 418 CE LYS A 29 25.638 17.593 20.618 1.00 0.00 C ATOM 419 NZ LYS A 29 26.985 18.043 21.040 1.00 0.00 N ATOM 0 H LYS A 29 21.005 20.644 21.045 1.00 0.00 H new ATOM 0 HA LYS A 29 23.690 21.911 21.250 1.00 0.00 H new ATOM 0 HB2 LYS A 29 23.726 19.453 21.531 1.00 0.00 H new ATOM 0 HB3 LYS A 29 22.696 19.249 20.128 1.00 0.00 H new ATOM 0 HG2 LYS A 29 24.517 20.297 18.710 1.00 0.00 H new ATOM 0 HG3 LYS A 29 25.547 20.330 20.128 1.00 0.00 H new ATOM 0 HD2 LYS A 29 24.328 17.806 18.925 1.00 0.00 H new ATOM 0 HD3 LYS A 29 25.965 18.358 18.634 1.00 0.00 H new ATOM 0 HE2 LYS A 29 24.929 17.748 21.432 1.00 0.00 H new ATOM 0 HE3 LYS A 29 25.658 16.523 20.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 27.279 17.514 21.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 27.665 17.872 20.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 26.959 19.059 21.260 1.00 0.00 H new ATOM 433 N CYS A 30 23.423 22.929 18.964 1.00 0.00 N ATOM 434 CA CYS A 30 23.510 23.301 17.550 1.00 0.00 C ATOM 435 C CYS A 30 24.736 22.634 16.942 1.00 0.00 C ATOM 436 O CYS A 30 25.763 22.470 17.607 1.00 0.00 O ATOM 437 CB CYS A 30 23.554 24.815 17.320 1.00 0.00 C ATOM 438 SG CYS A 30 22.547 25.826 18.433 1.00 0.00 S ATOM 0 H CYS A 30 24.025 23.479 19.577 1.00 0.00 H new ATOM 0 HA CYS A 30 22.600 22.953 17.061 1.00 0.00 H new ATOM 0 HB2 CYS A 30 24.590 25.143 17.403 1.00 0.00 H new ATOM 0 HB3 CYS A 30 23.237 25.015 16.296 1.00 0.00 H new ATOM 443 N VAL A 31 24.610 22.204 15.692 1.00 0.00 N ATOM 444 CA VAL A 31 25.471 21.162 15.146 1.00 0.00 C ATOM 445 C VAL A 31 25.774 21.389 13.655 1.00 0.00 C ATOM 446 O VAL A 31 24.843 21.650 12.883 1.00 0.00 O ATOM 447 CB VAL A 31 24.819 19.798 15.458 1.00 0.00 C ATOM 448 CG1 VAL A 31 23.551 19.475 14.662 1.00 0.00 C ATOM 449 CG2 VAL A 31 25.836 18.677 15.273 1.00 0.00 C ATOM 0 H VAL A 31 23.917 22.563 15.035 1.00 0.00 H new ATOM 0 HA VAL A 31 26.453 21.188 15.618 1.00 0.00 H new ATOM 0 HB VAL A 31 24.497 19.875 16.497 1.00 0.00 H new ATOM 0 HG11 VAL A 31 23.175 18.496 14.958 1.00 0.00 H new ATOM 0 HG12 VAL A 31 22.792 20.231 14.864 1.00 0.00 H new ATOM 0 HG13 VAL A 31 23.782 19.468 13.597 1.00 0.00 H new ATOM 0 HG21 VAL A 31 25.366 17.719 15.496 1.00 0.00 H new ATOM 0 HG22 VAL A 31 26.193 18.676 14.243 1.00 0.00 H new ATOM 0 HG23 VAL A 31 26.677 18.834 15.948 1.00 0.00 H new ATOM 459 N PRO A 32 27.047 21.298 13.216 1.00 0.00 N ATOM 460 CA PRO A 32 27.412 21.246 11.801 1.00 0.00 C ATOM 461 C PRO A 32 27.047 19.865 11.236 1.00 0.00 C ATOM 462 O PRO A 32 27.886 18.966 11.127 1.00 0.00 O ATOM 463 CB PRO A 32 28.899 21.606 11.744 1.00 0.00 C ATOM 464 CG PRO A 32 29.442 21.178 13.103 1.00 0.00 C ATOM 465 CD PRO A 32 28.246 21.308 14.046 1.00 0.00 C ATOM 0 HA PRO A 32 26.869 21.950 11.170 1.00 0.00 H new ATOM 0 HB2 PRO A 32 29.404 21.084 10.931 1.00 0.00 H new ATOM 0 HB3 PRO A 32 29.044 22.673 11.576 1.00 0.00 H new ATOM 0 HG2 PRO A 32 29.818 20.155 13.077 1.00 0.00 H new ATOM 0 HG3 PRO A 32 30.269 21.814 13.419 1.00 0.00 H new ATOM 0 HD2 PRO A 32 28.227 20.485 14.761 1.00 0.00 H new ATOM 0 HD3 PRO A 32 28.308 22.231 14.623 1.00 0.00 H new ATOM 473 N TYR A 33 25.743 19.727 10.966 1.00 0.00 N ATOM 474 CA TYR A 33 25.008 18.507 10.582 1.00 0.00 C ATOM 475 C TYR A 33 25.753 17.579 9.604 1.00 0.00 C ATOM 476 O TYR A 33 26.028 16.425 10.004 1.00 0.00 O ATOM 477 CB TYR A 33 23.587 18.874 10.100 1.00 0.00 C ATOM 478 CG TYR A 33 23.473 19.990 9.073 1.00 0.00 C ATOM 479 CD1 TYR A 33 23.396 21.329 9.501 1.00 0.00 C ATOM 480 CD2 TYR A 33 23.427 19.698 7.698 1.00 0.00 C ATOM 481 CE1 TYR A 33 23.309 22.373 8.560 1.00 0.00 C ATOM 482 CE2 TYR A 33 23.325 20.740 6.754 1.00 0.00 C ATOM 483 CZ TYR A 33 23.274 22.082 7.179 1.00 0.00 C ATOM 484 OH TYR A 33 23.159 23.082 6.266 1.00 0.00 O ATOM 485 OXT TYR A 33 26.052 17.965 8.447 1.00 0.00 O ATOM 0 H TYR A 33 25.119 20.532 11.014 1.00 0.00 H new ATOM 0 HA TYR A 33 24.927 17.900 11.484 1.00 0.00 H new ATOM 0 HB2 TYR A 33 23.130 17.978 9.679 1.00 0.00 H new ATOM 0 HB3 TYR A 33 22.995 19.154 10.972 1.00 0.00 H new ATOM 0 HD1 TYR A 33 23.404 21.557 10.557 1.00 0.00 H new ATOM 0 HD2 TYR A 33 23.470 18.672 7.364 1.00 0.00 H new ATOM 0 HE1 TYR A 33 23.269 23.399 8.896 1.00 0.00 H new ATOM 0 HE2 TYR A 33 23.286 20.508 5.700 1.00 0.00 H new ATOM 0 HH TYR A 33 23.152 22.701 5.363 1.00 0.00 H new