USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 368 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 11 GLN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 172:sc= 0.968 (180deg=0.671) USER MOD Single : A 21 HIS : no HD1:sc= -1.67 X(o=-1.7,f=-1.9) USER MOD Single : A 22 LYS NZ :NH3+ 159:sc= -0.128 (180deg=-0.574) USER MOD Single : A 23 SER OG : rot 63:sc= 0.375 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -80:sc= 0.873 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.131 K(o=-0.13,f=-0.7) USER MOD Single : A 43 THR OG1 : rot 20:sc= 0.735 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 HIS : no HD1:sc= -0.0366 X(o=-0.037,f=0) USER MOD Single : A 51 HIS : no HE2:sc= 0.00556 X(o=0.0056,f=-0.068) USER MOD ----------------------------------------------------------------- ATOM 148 N GLN A 11 56.172 -0.322 -2.379 1.00 0.00 N ATOM 149 CA GLN A 11 56.595 -0.328 -0.978 1.00 0.00 C ATOM 150 C GLN A 11 56.038 0.867 -0.222 1.00 0.00 C ATOM 151 O GLN A 11 55.361 0.706 0.793 1.00 0.00 O ATOM 152 CB GLN A 11 58.120 -0.332 -0.882 1.00 0.00 C ATOM 153 CG GLN A 11 58.769 -1.616 -1.362 1.00 0.00 C ATOM 154 CD GLN A 11 60.283 -1.558 -1.307 1.00 0.00 C ATOM 155 OE1 GLN A 11 60.863 -0.844 -0.485 1.00 0.00 O ATOM 156 NE2 GLN A 11 60.929 -2.315 -2.167 1.00 0.00 N ATOM 0 HA GLN A 11 56.201 -1.235 -0.521 1.00 0.00 H new ATOM 0 HB2 GLN A 11 58.512 0.501 -1.466 1.00 0.00 H new ATOM 0 HB3 GLN A 11 58.408 -0.158 0.155 1.00 0.00 H new ATOM 0 HG2 GLN A 11 58.418 -2.447 -0.750 1.00 0.00 H new ATOM 0 HG3 GLN A 11 58.453 -1.818 -2.386 1.00 0.00 H new ATOM 0 HE21 GLN A 11 60.410 -2.891 -2.830 1.00 0.00 H new ATOM 0 HE22 GLN A 11 61.949 -2.326 -2.171 1.00 0.00 H new ATOM 165 N ASP A 12 56.302 2.057 -0.737 1.00 0.00 N ATOM 166 CA ASP A 12 55.861 3.285 -0.092 1.00 0.00 C ATOM 167 C ASP A 12 54.345 3.362 -0.060 1.00 0.00 C ATOM 168 O ASP A 12 53.755 3.632 0.981 1.00 0.00 O ATOM 169 CB ASP A 12 56.439 4.507 -0.811 1.00 0.00 C ATOM 170 CG ASP A 12 56.068 5.811 -0.137 1.00 0.00 C ATOM 171 OD1 ASP A 12 56.754 6.202 0.826 1.00 0.00 O ATOM 172 OD2 ASP A 12 55.095 6.465 -0.577 1.00 0.00 O ATOM 0 H ASP A 12 56.821 2.200 -1.603 1.00 0.00 H new ATOM 0 HA ASP A 12 56.227 3.279 0.935 1.00 0.00 H new ATOM 0 HB2 ASP A 12 57.525 4.420 -0.852 1.00 0.00 H new ATOM 0 HB3 ASP A 12 56.082 4.520 -1.841 1.00 0.00 H new ATOM 177 N LEU A 13 53.723 3.091 -1.205 1.00 0.00 N ATOM 178 CA LEU A 13 52.264 3.135 -1.336 1.00 0.00 C ATOM 179 C LEU A 13 51.609 2.215 -0.304 1.00 0.00 C ATOM 180 O LEU A 13 50.676 2.615 0.397 1.00 0.00 O ATOM 181 CB LEU A 13 51.857 2.735 -2.773 1.00 0.00 C ATOM 182 CG LEU A 13 50.391 2.990 -3.187 1.00 0.00 C ATOM 183 CD1 LEU A 13 50.271 3.004 -4.702 1.00 0.00 C ATOM 184 CD2 LEU A 13 49.460 1.927 -2.609 1.00 0.00 C ATOM 0 H LEU A 13 54.210 2.836 -2.064 1.00 0.00 H new ATOM 0 HA LEU A 13 51.917 4.151 -1.147 1.00 0.00 H new ATOM 0 HB2 LEU A 13 52.503 3.271 -3.469 1.00 0.00 H new ATOM 0 HB3 LEU A 13 52.064 1.672 -2.900 1.00 0.00 H new ATOM 0 HG LEU A 13 50.095 3.960 -2.788 1.00 0.00 H new ATOM 0 HD11 LEU A 13 49.233 3.184 -4.983 1.00 0.00 H new ATOM 0 HD12 LEU A 13 50.900 3.795 -5.110 1.00 0.00 H new ATOM 0 HD13 LEU A 13 50.593 2.042 -5.101 1.00 0.00 H new ATOM 0 HD21 LEU A 13 48.435 2.134 -2.918 1.00 0.00 H new ATOM 0 HD22 LEU A 13 49.758 0.944 -2.975 1.00 0.00 H new ATOM 0 HD23 LEU A 13 49.521 1.943 -1.521 1.00 0.00 H new ATOM 196 N ARG A 14 52.115 0.992 -0.212 1.00 0.00 N ATOM 197 CA ARG A 14 51.612 0.011 0.741 1.00 0.00 C ATOM 198 C ARG A 14 51.748 0.519 2.166 1.00 0.00 C ATOM 199 O ARG A 14 50.798 0.480 2.941 1.00 0.00 O ATOM 200 CB ARG A 14 52.368 -1.304 0.589 1.00 0.00 C ATOM 201 CG ARG A 14 51.892 -2.169 -0.565 1.00 0.00 C ATOM 202 CD ARG A 14 52.986 -3.121 -1.022 1.00 0.00 C ATOM 203 NE ARG A 14 53.703 -3.723 0.102 1.00 0.00 N ATOM 204 CZ ARG A 14 54.991 -4.076 0.069 1.00 0.00 C ATOM 205 NH1 ARG A 14 55.691 -3.967 -1.058 1.00 0.00 N ATOM 206 NH2 ARG A 14 55.572 -4.549 1.154 1.00 0.00 N ATOM 0 H ARG A 14 52.882 0.653 -0.793 1.00 0.00 H new ATOM 0 HA ARG A 14 50.555 -0.154 0.531 1.00 0.00 H new ATOM 0 HB2 ARG A 14 53.427 -1.087 0.452 1.00 0.00 H new ATOM 0 HB3 ARG A 14 52.276 -1.872 1.515 1.00 0.00 H new ATOM 0 HG2 ARG A 14 51.014 -2.738 -0.259 1.00 0.00 H new ATOM 0 HG3 ARG A 14 51.586 -1.535 -1.397 1.00 0.00 H new ATOM 0 HD2 ARG A 14 52.547 -3.909 -1.634 1.00 0.00 H new ATOM 0 HD3 ARG A 14 53.692 -2.583 -1.654 1.00 0.00 H new ATOM 0 HE ARG A 14 53.186 -3.884 0.967 1.00 0.00 H new ATOM 0 HH11 ARG A 14 55.244 -3.612 -1.904 1.00 0.00 H new ATOM 0 HH12 ARG A 14 56.674 -4.238 -1.076 1.00 0.00 H new ATOM 0 HH21 ARG A 14 55.038 -4.645 2.018 1.00 0.00 H new ATOM 0 HH22 ARG A 14 56.555 -4.819 1.130 1.00 0.00 H new ATOM 220 N LYS A 15 52.929 1.012 2.496 1.00 0.00 N ATOM 221 CA LYS A 15 53.204 1.518 3.832 1.00 0.00 C ATOM 222 C LYS A 15 52.284 2.679 4.192 1.00 0.00 C ATOM 223 O LYS A 15 51.909 2.843 5.350 1.00 0.00 O ATOM 224 CB LYS A 15 54.667 1.937 3.949 1.00 0.00 C ATOM 225 CG LYS A 15 55.637 0.767 3.877 1.00 0.00 C ATOM 226 CD LYS A 15 57.083 1.231 3.851 1.00 0.00 C ATOM 227 CE LYS A 15 57.444 2.017 5.097 1.00 0.00 C ATOM 228 NZ LYS A 15 58.887 2.356 5.136 1.00 0.00 N ATOM 0 H LYS A 15 53.719 1.073 1.853 1.00 0.00 H new ATOM 0 HA LYS A 15 53.010 0.713 4.540 1.00 0.00 H new ATOM 0 HB2 LYS A 15 54.900 2.643 3.152 1.00 0.00 H new ATOM 0 HB3 LYS A 15 54.813 2.463 4.893 1.00 0.00 H new ATOM 0 HG2 LYS A 15 55.481 0.113 4.735 1.00 0.00 H new ATOM 0 HG3 LYS A 15 55.429 0.177 2.984 1.00 0.00 H new ATOM 0 HD2 LYS A 15 57.741 0.366 3.763 1.00 0.00 H new ATOM 0 HD3 LYS A 15 57.251 1.850 2.969 1.00 0.00 H new ATOM 0 HE2 LYS A 15 56.854 2.933 5.132 1.00 0.00 H new ATOM 0 HE3 LYS A 15 57.183 1.436 5.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 59.094 2.893 6.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 59.449 1.481 5.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 59.131 2.932 4.305 1.00 0.00 H new ATOM 242 N LYS A 16 51.915 3.469 3.197 1.00 0.00 N ATOM 243 CA LYS A 16 51.034 4.606 3.413 1.00 0.00 C ATOM 244 C LYS A 16 49.593 4.153 3.645 1.00 0.00 C ATOM 245 O LYS A 16 48.993 4.473 4.672 1.00 0.00 O ATOM 246 CB LYS A 16 51.090 5.570 2.219 1.00 0.00 C ATOM 247 CG LYS A 16 52.474 6.138 1.941 1.00 0.00 C ATOM 248 CD LYS A 16 52.964 7.016 3.077 1.00 0.00 C ATOM 249 CE LYS A 16 54.395 7.478 2.845 1.00 0.00 C ATOM 250 NZ LYS A 16 54.569 8.107 1.512 1.00 0.00 N ATOM 0 H LYS A 16 52.212 3.344 2.229 1.00 0.00 H new ATOM 0 HA LYS A 16 51.381 5.126 4.306 1.00 0.00 H new ATOM 0 HB2 LYS A 16 50.738 5.049 1.329 1.00 0.00 H new ATOM 0 HB3 LYS A 16 50.400 6.395 2.399 1.00 0.00 H new ATOM 0 HG2 LYS A 16 53.177 5.320 1.785 1.00 0.00 H new ATOM 0 HG3 LYS A 16 52.450 6.718 1.018 1.00 0.00 H new ATOM 0 HD2 LYS A 16 52.312 7.884 3.176 1.00 0.00 H new ATOM 0 HD3 LYS A 16 52.906 6.465 4.016 1.00 0.00 H new ATOM 0 HE2 LYS A 16 54.676 8.190 3.621 1.00 0.00 H new ATOM 0 HE3 LYS A 16 55.070 6.626 2.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 55.518 8.527 1.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 54.458 7.386 0.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 53.852 8.849 1.382 1.00 0.00 H new ATOM 264 N ILE A 17 49.053 3.388 2.699 1.00 0.00 N ATOM 265 CA ILE A 17 47.661 2.946 2.773 1.00 0.00 C ATOM 266 C ILE A 17 47.396 2.088 4.025 1.00 0.00 C ATOM 267 O ILE A 17 46.380 2.264 4.702 1.00 0.00 O ATOM 268 CB ILE A 17 47.217 2.186 1.477 1.00 0.00 C ATOM 269 CG1 ILE A 17 45.719 1.860 1.513 1.00 0.00 C ATOM 270 CG2 ILE A 17 48.031 0.919 1.263 1.00 0.00 C ATOM 271 CD1 ILE A 17 44.823 3.083 1.506 1.00 0.00 C ATOM 0 H ILE A 17 49.556 3.062 1.874 1.00 0.00 H new ATOM 0 HA ILE A 17 47.055 3.849 2.853 1.00 0.00 H new ATOM 0 HB ILE A 17 47.405 2.851 0.634 1.00 0.00 H new ATOM 0 HG12 ILE A 17 45.472 1.236 0.654 1.00 0.00 H new ATOM 0 HG13 ILE A 17 45.507 1.271 2.406 1.00 0.00 H new ATOM 0 HG21 ILE A 17 47.694 0.419 0.355 1.00 0.00 H new ATOM 0 HG22 ILE A 17 49.086 1.176 1.166 1.00 0.00 H new ATOM 0 HG23 ILE A 17 47.897 0.252 2.115 1.00 0.00 H new ATOM 0 HD11 ILE A 17 43.779 2.770 1.533 1.00 0.00 H new ATOM 0 HD12 ILE A 17 45.040 3.698 2.380 1.00 0.00 H new ATOM 0 HD13 ILE A 17 45.005 3.662 0.601 1.00 0.00 H new ATOM 283 N VAL A 18 48.320 1.187 4.345 1.00 0.00 N ATOM 284 CA VAL A 18 48.168 0.325 5.510 1.00 0.00 C ATOM 285 C VAL A 18 48.224 1.142 6.802 1.00 0.00 C ATOM 286 O VAL A 18 47.406 0.950 7.707 1.00 0.00 O ATOM 287 CB VAL A 18 49.247 -0.791 5.543 1.00 0.00 C ATOM 288 CG1 VAL A 18 49.141 -1.615 6.817 1.00 0.00 C ATOM 289 CG2 VAL A 18 49.118 -1.692 4.323 1.00 0.00 C ATOM 0 H VAL A 18 49.179 1.036 3.815 1.00 0.00 H new ATOM 0 HA VAL A 18 47.190 -0.151 5.432 1.00 0.00 H new ATOM 0 HB VAL A 18 50.226 -0.313 5.526 1.00 0.00 H new ATOM 0 HG11 VAL A 18 49.908 -2.389 6.814 1.00 0.00 H new ATOM 0 HG12 VAL A 18 49.282 -0.967 7.682 1.00 0.00 H new ATOM 0 HG13 VAL A 18 48.156 -2.080 6.869 1.00 0.00 H new ATOM 0 HG21 VAL A 18 49.882 -2.469 4.362 1.00 0.00 H new ATOM 0 HG22 VAL A 18 48.131 -2.154 4.315 1.00 0.00 H new ATOM 0 HG23 VAL A 18 49.249 -1.099 3.418 1.00 0.00 H new ATOM 299 N ASP A 19 49.167 2.074 6.866 1.00 0.00 N ATOM 300 CA ASP A 19 49.342 2.922 8.047 1.00 0.00 C ATOM 301 C ASP A 19 48.086 3.733 8.330 1.00 0.00 C ATOM 302 O ASP A 19 47.589 3.756 9.459 1.00 0.00 O ATOM 303 CB ASP A 19 50.539 3.858 7.860 1.00 0.00 C ATOM 304 CG ASP A 19 50.731 4.814 9.020 1.00 0.00 C ATOM 305 OD1 ASP A 19 51.008 4.346 10.146 1.00 0.00 O ATOM 306 OD2 ASP A 19 50.625 6.042 8.810 1.00 0.00 O ATOM 0 H ASP A 19 49.827 2.265 6.112 1.00 0.00 H new ATOM 0 HA ASP A 19 49.530 2.272 8.901 1.00 0.00 H new ATOM 0 HB2 ASP A 19 51.443 3.262 7.734 1.00 0.00 H new ATOM 0 HB3 ASP A 19 50.405 4.431 6.943 1.00 0.00 H new ATOM 311 N LEU A 20 47.559 4.369 7.295 1.00 0.00 N ATOM 312 CA LEU A 20 46.368 5.200 7.425 1.00 0.00 C ATOM 313 C LEU A 20 45.126 4.381 7.777 1.00 0.00 C ATOM 314 O LEU A 20 44.179 4.907 8.369 1.00 0.00 O ATOM 315 CB LEU A 20 46.125 6.017 6.153 1.00 0.00 C ATOM 316 CG LEU A 20 46.838 7.379 6.065 1.00 0.00 C ATOM 317 CD1 LEU A 20 46.374 8.301 7.175 1.00 0.00 C ATOM 318 CD2 LEU A 20 48.349 7.216 6.103 1.00 0.00 C ATOM 0 H LEU A 20 47.939 4.326 6.349 1.00 0.00 H new ATOM 0 HA LEU A 20 46.553 5.886 8.252 1.00 0.00 H new ATOM 0 HB2 LEU A 20 46.432 5.415 5.297 1.00 0.00 H new ATOM 0 HB3 LEU A 20 45.053 6.186 6.056 1.00 0.00 H new ATOM 0 HG LEU A 20 46.574 7.829 5.108 1.00 0.00 H new ATOM 0 HD11 LEU A 20 46.891 9.257 7.093 1.00 0.00 H new ATOM 0 HD12 LEU A 20 45.299 8.461 7.090 1.00 0.00 H new ATOM 0 HD13 LEU A 20 46.598 7.849 8.141 1.00 0.00 H new ATOM 0 HD21 LEU A 20 48.822 8.196 6.039 1.00 0.00 H new ATOM 0 HD22 LEU A 20 48.639 6.733 7.036 1.00 0.00 H new ATOM 0 HD23 LEU A 20 48.670 6.602 5.261 1.00 0.00 H new ATOM 330 N HIS A 21 45.126 3.096 7.427 1.00 0.00 N ATOM 331 CA HIS A 21 43.989 2.234 7.749 1.00 0.00 C ATOM 332 C HIS A 21 43.868 2.009 9.245 1.00 0.00 C ATOM 333 O HIS A 21 42.777 1.782 9.756 1.00 0.00 O ATOM 334 CB HIS A 21 44.046 0.897 7.004 1.00 0.00 C ATOM 335 CG HIS A 21 43.345 0.928 5.680 1.00 0.00 C ATOM 336 ND1 HIS A 21 42.006 1.240 5.544 1.00 0.00 N ATOM 337 CD2 HIS A 21 43.800 0.704 4.429 1.00 0.00 C ATOM 338 CE1 HIS A 21 41.674 1.209 4.271 1.00 0.00 C ATOM 339 NE2 HIS A 21 42.743 0.888 3.572 1.00 0.00 N ATOM 0 H HIS A 21 45.887 2.634 6.929 1.00 0.00 H new ATOM 0 HA HIS A 21 43.096 2.759 7.410 1.00 0.00 H new ATOM 0 HB2 HIS A 21 45.089 0.619 6.849 1.00 0.00 H new ATOM 0 HB3 HIS A 21 43.598 0.122 7.627 1.00 0.00 H new ATOM 0 HD2 HIS A 21 44.808 0.431 4.153 1.00 0.00 H new ATOM 0 HE1 HIS A 21 40.693 1.412 3.868 1.00 0.00 H new ATOM 0 HE2 HIS A 21 42.780 0.792 2.557 1.00 0.00 H new ATOM 347 N LYS A 22 44.987 2.075 9.950 1.00 0.00 N ATOM 348 CA LYS A 22 44.961 1.942 11.398 1.00 0.00 C ATOM 349 C LYS A 22 44.760 3.298 12.054 1.00 0.00 C ATOM 350 O LYS A 22 44.496 3.389 13.255 1.00 0.00 O ATOM 351 CB LYS A 22 46.225 1.265 11.937 1.00 0.00 C ATOM 352 CG LYS A 22 46.113 -0.255 12.052 1.00 0.00 C ATOM 353 CD LYS A 22 46.164 -0.941 10.697 1.00 0.00 C ATOM 354 CE LYS A 22 47.582 -0.977 10.147 1.00 0.00 C ATOM 355 NZ LYS A 22 48.494 -1.769 11.011 1.00 0.00 N ATOM 0 H LYS A 22 45.914 2.218 9.549 1.00 0.00 H new ATOM 0 HA LYS A 22 44.118 1.299 11.650 1.00 0.00 H new ATOM 0 HB2 LYS A 22 47.063 1.509 11.284 1.00 0.00 H new ATOM 0 HB3 LYS A 22 46.456 1.678 12.919 1.00 0.00 H new ATOM 0 HG2 LYS A 22 46.923 -0.630 12.678 1.00 0.00 H new ATOM 0 HG3 LYS A 22 45.179 -0.512 12.552 1.00 0.00 H new ATOM 0 HD2 LYS A 22 45.781 -1.958 10.787 1.00 0.00 H new ATOM 0 HD3 LYS A 22 45.514 -0.416 9.997 1.00 0.00 H new ATOM 0 HE2 LYS A 22 47.571 -1.404 9.144 1.00 0.00 H new ATOM 0 HE3 LYS A 22 47.962 0.041 10.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 49.322 -2.070 10.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 48.807 -1.185 11.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 47.993 -2.607 11.368 1.00 0.00 H new ATOM 369 N SER A 23 44.890 4.349 11.263 1.00 0.00 N ATOM 370 CA SER A 23 44.667 5.694 11.742 1.00 0.00 C ATOM 371 C SER A 23 43.167 6.001 11.715 1.00 0.00 C ATOM 372 O SER A 23 42.602 6.485 12.698 1.00 0.00 O ATOM 373 CB SER A 23 45.443 6.690 10.884 1.00 0.00 C ATOM 374 OG SER A 23 46.801 6.300 10.761 1.00 0.00 O ATOM 0 H SER A 23 45.151 4.291 10.279 1.00 0.00 H new ATOM 0 HA SER A 23 45.024 5.782 12.768 1.00 0.00 H new ATOM 0 HB2 SER A 23 44.988 6.757 9.896 1.00 0.00 H new ATOM 0 HB3 SER A 23 45.384 7.683 11.329 1.00 0.00 H new ATOM 0 HG SER A 23 46.853 5.434 10.306 1.00 0.00 H new ATOM 380 N GLY A 24 42.532 5.721 10.577 1.00 0.00 N ATOM 381 CA GLY A 24 41.087 5.866 10.457 1.00 0.00 C ATOM 382 C GLY A 24 40.609 7.288 10.202 1.00 0.00 C ATOM 383 O GLY A 24 39.843 7.525 9.273 1.00 0.00 O ATOM 0 H GLY A 24 42.996 5.394 9.730 1.00 0.00 H new ATOM 0 HA2 GLY A 24 40.738 5.229 9.644 1.00 0.00 H new ATOM 0 HA3 GLY A 24 40.622 5.499 11.372 1.00 0.00 H new ATOM 387 N SER A 25 41.057 8.228 11.019 1.00 0.00 N ATOM 388 CA SER A 25 40.603 9.616 10.928 1.00 0.00 C ATOM 389 C SER A 25 40.837 10.223 9.532 1.00 0.00 C ATOM 390 O SER A 25 39.966 10.896 8.991 1.00 0.00 O ATOM 391 CB SER A 25 41.274 10.471 12.010 1.00 0.00 C ATOM 392 OG SER A 25 40.748 11.788 12.028 1.00 0.00 O ATOM 0 H SER A 25 41.739 8.058 11.758 1.00 0.00 H new ATOM 0 HA SER A 25 39.526 9.612 11.094 1.00 0.00 H new ATOM 0 HB2 SER A 25 41.129 10.006 12.985 1.00 0.00 H new ATOM 0 HB3 SER A 25 42.349 10.509 11.832 1.00 0.00 H new ATOM 0 HG SER A 25 41.194 12.309 12.728 1.00 0.00 H new ATOM 398 N SER A 26 41.997 9.969 8.951 1.00 0.00 N ATOM 399 CA SER A 26 42.322 10.524 7.641 1.00 0.00 C ATOM 400 C SER A 26 42.025 9.533 6.507 1.00 0.00 C ATOM 401 O SER A 26 42.555 9.667 5.402 1.00 0.00 O ATOM 402 CB SER A 26 43.791 10.947 7.605 1.00 0.00 C ATOM 403 OG SER A 26 44.072 11.888 8.629 1.00 0.00 O ATOM 0 H SER A 26 42.728 9.386 9.360 1.00 0.00 H new ATOM 0 HA SER A 26 41.688 11.396 7.483 1.00 0.00 H new ATOM 0 HB2 SER A 26 44.429 10.071 7.725 1.00 0.00 H new ATOM 0 HB3 SER A 26 44.025 11.381 6.633 1.00 0.00 H new ATOM 0 HG SER A 26 45.017 12.143 8.588 1.00 0.00 H new ATOM 409 N LEU A 27 41.156 8.562 6.771 1.00 0.00 N ATOM 410 CA LEU A 27 40.812 7.563 5.764 1.00 0.00 C ATOM 411 C LEU A 27 40.023 8.218 4.627 1.00 0.00 C ATOM 412 O LEU A 27 40.315 8.003 3.445 1.00 0.00 O ATOM 413 CB LEU A 27 40.003 6.415 6.401 1.00 0.00 C ATOM 414 CG LEU A 27 40.039 5.051 5.679 1.00 0.00 C ATOM 415 CD1 LEU A 27 39.303 5.098 4.351 1.00 0.00 C ATOM 416 CD2 LEU A 27 41.475 4.594 5.477 1.00 0.00 C ATOM 0 H LEU A 27 40.680 8.446 7.666 1.00 0.00 H new ATOM 0 HA LEU A 27 41.730 7.143 5.353 1.00 0.00 H new ATOM 0 HB2 LEU A 27 40.364 6.270 7.419 1.00 0.00 H new ATOM 0 HB3 LEU A 27 38.963 6.733 6.474 1.00 0.00 H new ATOM 0 HG LEU A 27 39.525 4.329 6.314 1.00 0.00 H new ATOM 0 HD11 LEU A 27 39.351 4.119 3.874 1.00 0.00 H new ATOM 0 HD12 LEU A 27 38.261 5.368 4.522 1.00 0.00 H new ATOM 0 HD13 LEU A 27 39.768 5.841 3.703 1.00 0.00 H new ATOM 0 HD21 LEU A 27 41.482 3.631 4.967 1.00 0.00 H new ATOM 0 HD22 LEU A 27 42.009 5.328 4.874 1.00 0.00 H new ATOM 0 HD23 LEU A 27 41.965 4.495 6.446 1.00 0.00 H new ATOM 428 N GLY A 28 39.038 9.024 4.991 1.00 0.00 N ATOM 429 CA GLY A 28 38.243 9.723 4.002 1.00 0.00 C ATOM 430 C GLY A 28 39.080 10.690 3.194 1.00 0.00 C ATOM 431 O GLY A 28 38.866 10.863 1.997 1.00 0.00 O ATOM 0 H GLY A 28 38.773 9.208 5.959 1.00 0.00 H new ATOM 0 HA2 GLY A 28 37.775 9.000 3.334 1.00 0.00 H new ATOM 0 HA3 GLY A 28 37.438 10.265 4.499 1.00 0.00 H new ATOM 435 N ALA A 29 40.049 11.301 3.852 1.00 0.00 N ATOM 436 CA ALA A 29 40.941 12.242 3.209 1.00 0.00 C ATOM 437 C ALA A 29 41.758 11.569 2.110 1.00 0.00 C ATOM 438 O ALA A 29 41.774 12.030 0.970 1.00 0.00 O ATOM 439 CB ALA A 29 41.862 12.880 4.237 1.00 0.00 C ATOM 0 H ALA A 29 40.237 11.158 4.844 1.00 0.00 H new ATOM 0 HA ALA A 29 40.333 13.020 2.746 1.00 0.00 H new ATOM 0 HB1 ALA A 29 42.528 13.586 3.741 1.00 0.00 H new ATOM 0 HB2 ALA A 29 41.266 13.406 4.982 1.00 0.00 H new ATOM 0 HB3 ALA A 29 42.453 12.106 4.726 1.00 0.00 H new ATOM 445 N ILE A 30 42.418 10.463 2.446 1.00 0.00 N ATOM 446 CA ILE A 30 43.272 9.776 1.483 1.00 0.00 C ATOM 447 C ILE A 30 42.471 9.088 0.382 1.00 0.00 C ATOM 448 O ILE A 30 42.912 9.039 -0.759 1.00 0.00 O ATOM 449 CB ILE A 30 44.225 8.752 2.142 1.00 0.00 C ATOM 450 CG1 ILE A 30 43.438 7.656 2.865 1.00 0.00 C ATOM 451 CG2 ILE A 30 45.179 9.456 3.097 1.00 0.00 C ATOM 452 CD1 ILE A 30 44.286 6.480 3.290 1.00 0.00 C ATOM 0 H ILE A 30 42.378 10.028 3.368 1.00 0.00 H new ATOM 0 HA ILE A 30 43.878 10.564 1.036 1.00 0.00 H new ATOM 0 HB ILE A 30 44.812 8.276 1.357 1.00 0.00 H new ATOM 0 HG12 ILE A 30 42.960 8.085 3.746 1.00 0.00 H new ATOM 0 HG13 ILE A 30 42.642 7.301 2.211 1.00 0.00 H new ATOM 0 HG21 ILE A 30 45.844 8.723 3.554 1.00 0.00 H new ATOM 0 HG22 ILE A 30 45.770 10.188 2.547 1.00 0.00 H new ATOM 0 HG23 ILE A 30 44.607 9.962 3.875 1.00 0.00 H new ATOM 0 HD11 ILE A 30 43.661 5.744 3.796 1.00 0.00 H new ATOM 0 HD12 ILE A 30 44.744 6.025 2.412 1.00 0.00 H new ATOM 0 HD13 ILE A 30 45.067 6.821 3.970 1.00 0.00 H new ATOM 464 N SER A 31 41.295 8.570 0.715 1.00 0.00 N ATOM 465 CA SER A 31 40.473 7.890 -0.279 1.00 0.00 C ATOM 466 C SER A 31 40.004 8.863 -1.362 1.00 0.00 C ATOM 467 O SER A 31 39.861 8.489 -2.525 1.00 0.00 O ATOM 468 CB SER A 31 39.290 7.174 0.383 1.00 0.00 C ATOM 469 OG SER A 31 38.629 8.017 1.308 1.00 0.00 O ATOM 0 H SER A 31 40.893 8.606 1.652 1.00 0.00 H new ATOM 0 HA SER A 31 41.088 7.131 -0.763 1.00 0.00 H new ATOM 0 HB2 SER A 31 38.586 6.848 -0.382 1.00 0.00 H new ATOM 0 HB3 SER A 31 39.644 6.278 0.893 1.00 0.00 H new ATOM 0 HG SER A 31 39.127 8.031 2.152 1.00 0.00 H new ATOM 475 N LYS A 32 39.784 10.114 -0.974 1.00 0.00 N ATOM 476 CA LYS A 32 39.384 11.147 -1.920 1.00 0.00 C ATOM 477 C LYS A 32 40.610 11.731 -2.624 1.00 0.00 C ATOM 478 O LYS A 32 40.580 11.999 -3.820 1.00 0.00 O ATOM 479 CB LYS A 32 38.605 12.252 -1.205 1.00 0.00 C ATOM 480 CG LYS A 32 37.287 11.783 -0.608 1.00 0.00 C ATOM 481 CD LYS A 32 36.620 12.884 0.198 1.00 0.00 C ATOM 482 CE LYS A 32 35.313 12.407 0.812 1.00 0.00 C ATOM 483 NZ LYS A 32 34.691 13.449 1.667 1.00 0.00 N ATOM 0 H LYS A 32 39.876 10.437 -0.011 1.00 0.00 H new ATOM 0 HA LYS A 32 38.736 10.695 -2.671 1.00 0.00 H new ATOM 0 HB2 LYS A 32 39.226 12.667 -0.411 1.00 0.00 H new ATOM 0 HB3 LYS A 32 38.407 13.060 -1.910 1.00 0.00 H new ATOM 0 HG2 LYS A 32 36.619 11.459 -1.406 1.00 0.00 H new ATOM 0 HG3 LYS A 32 37.463 10.918 0.031 1.00 0.00 H new ATOM 0 HD2 LYS A 32 37.294 13.219 0.987 1.00 0.00 H new ATOM 0 HD3 LYS A 32 36.430 13.743 -0.445 1.00 0.00 H new ATOM 0 HE2 LYS A 32 34.620 12.127 0.019 1.00 0.00 H new ATOM 0 HE3 LYS A 32 35.496 11.512 1.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 33.803 13.085 2.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 35.342 13.698 2.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 34.492 14.295 1.095 1.00 0.00 H new ATOM 497 N ARG A 33 41.688 11.913 -1.866 1.00 0.00 N ATOM 498 CA ARG A 33 42.947 12.440 -2.403 1.00 0.00 C ATOM 499 C ARG A 33 43.547 11.493 -3.447 1.00 0.00 C ATOM 500 O ARG A 33 44.024 11.926 -4.503 1.00 0.00 O ATOM 501 CB ARG A 33 43.943 12.666 -1.261 1.00 0.00 C ATOM 502 CG ARG A 33 45.373 12.916 -1.710 1.00 0.00 C ATOM 503 CD ARG A 33 46.300 13.043 -0.518 1.00 0.00 C ATOM 504 NE ARG A 33 47.708 12.975 -0.902 1.00 0.00 N ATOM 505 CZ ARG A 33 48.709 12.744 -0.043 1.00 0.00 C ATOM 506 NH1 ARG A 33 48.457 12.607 1.259 1.00 0.00 N ATOM 507 NH2 ARG A 33 49.956 12.657 -0.487 1.00 0.00 N ATOM 0 H ARG A 33 41.718 11.702 -0.868 1.00 0.00 H new ATOM 0 HA ARG A 33 42.737 13.390 -2.895 1.00 0.00 H new ATOM 0 HB2 ARG A 33 43.608 13.517 -0.667 1.00 0.00 H new ATOM 0 HB3 ARG A 33 43.929 11.795 -0.606 1.00 0.00 H new ATOM 0 HG2 ARG A 33 45.706 12.098 -2.349 1.00 0.00 H new ATOM 0 HG3 ARG A 33 45.417 13.826 -2.308 1.00 0.00 H new ATOM 0 HD2 ARG A 33 46.109 13.989 -0.011 1.00 0.00 H new ATOM 0 HD3 ARG A 33 46.081 12.249 0.196 1.00 0.00 H new ATOM 0 HE ARG A 33 47.943 13.112 -1.885 1.00 0.00 H new ATOM 0 HH11 ARG A 33 47.500 12.678 1.603 1.00 0.00 H new ATOM 0 HH12 ARG A 33 49.222 12.431 1.911 1.00 0.00 H new ATOM 0 HH21 ARG A 33 50.152 12.766 -1.482 1.00 0.00 H new ATOM 0 HH22 ARG A 33 50.719 12.481 0.167 1.00 0.00 H new ATOM 521 N LEU A 34 43.535 10.210 -3.144 1.00 0.00 N ATOM 522 CA LEU A 34 44.064 9.207 -4.051 1.00 0.00 C ATOM 523 C LEU A 34 43.022 8.845 -5.095 1.00 0.00 C ATOM 524 O LEU A 34 43.359 8.418 -6.197 1.00 0.00 O ATOM 525 CB LEU A 34 44.492 7.955 -3.269 1.00 0.00 C ATOM 526 CG LEU A 34 45.125 6.826 -4.090 1.00 0.00 C ATOM 527 CD1 LEU A 34 46.427 7.285 -4.726 1.00 0.00 C ATOM 528 CD2 LEU A 34 45.358 5.601 -3.219 1.00 0.00 C ATOM 0 H LEU A 34 43.163 9.835 -2.272 1.00 0.00 H new ATOM 0 HA LEU A 34 44.938 9.617 -4.556 1.00 0.00 H new ATOM 0 HB2 LEU A 34 45.202 8.258 -2.499 1.00 0.00 H new ATOM 0 HB3 LEU A 34 43.617 7.556 -2.756 1.00 0.00 H new ATOM 0 HG LEU A 34 44.434 6.556 -4.889 1.00 0.00 H new ATOM 0 HD11 LEU A 34 46.858 6.467 -5.304 1.00 0.00 H new ATOM 0 HD12 LEU A 34 46.232 8.131 -5.385 1.00 0.00 H new ATOM 0 HD13 LEU A 34 47.126 7.586 -3.946 1.00 0.00 H new ATOM 0 HD21 LEU A 34 45.808 4.809 -3.818 1.00 0.00 H new ATOM 0 HD22 LEU A 34 46.027 5.860 -2.398 1.00 0.00 H new ATOM 0 HD23 LEU A 34 44.406 5.255 -2.816 1.00 0.00 H new ATOM 540 N LYS A 35 41.752 9.046 -4.736 1.00 0.00 N ATOM 541 CA LYS A 35 40.623 8.726 -5.600 1.00 0.00 C ATOM 542 C LYS A 35 40.660 7.249 -5.980 1.00 0.00 C ATOM 543 O LYS A 35 40.870 6.882 -7.144 1.00 0.00 O ATOM 544 CB LYS A 35 40.604 9.629 -6.846 1.00 0.00 C ATOM 545 CG LYS A 35 39.355 9.479 -7.707 1.00 0.00 C ATOM 546 CD LYS A 35 39.378 10.425 -8.899 1.00 0.00 C ATOM 547 CE LYS A 35 39.331 11.880 -8.456 1.00 0.00 C ATOM 548 NZ LYS A 35 39.391 12.812 -9.606 1.00 0.00 N ATOM 0 H LYS A 35 41.481 9.437 -3.834 1.00 0.00 H new ATOM 0 HA LYS A 35 39.699 8.916 -5.053 1.00 0.00 H new ATOM 0 HB2 LYS A 35 40.691 10.668 -6.529 1.00 0.00 H new ATOM 0 HB3 LYS A 35 41.480 9.407 -7.455 1.00 0.00 H new ATOM 0 HG2 LYS A 35 39.277 8.451 -8.060 1.00 0.00 H new ATOM 0 HG3 LYS A 35 38.470 9.677 -7.102 1.00 0.00 H new ATOM 0 HD2 LYS A 35 40.280 10.251 -9.486 1.00 0.00 H new ATOM 0 HD3 LYS A 35 38.529 10.214 -9.549 1.00 0.00 H new ATOM 0 HE2 LYS A 35 38.415 12.058 -7.892 1.00 0.00 H new ATOM 0 HE3 LYS A 35 40.164 12.081 -7.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 39.356 13.792 -9.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 40.277 12.661 -10.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 38.582 12.638 -10.236 1.00 0.00 H new ATOM 562 N VAL A 36 40.489 6.410 -4.983 1.00 0.00 N ATOM 563 CA VAL A 36 40.533 4.980 -5.176 1.00 0.00 C ATOM 564 C VAL A 36 39.165 4.351 -4.894 1.00 0.00 C ATOM 565 O VAL A 36 38.599 4.532 -3.810 1.00 0.00 O ATOM 566 CB VAL A 36 41.635 4.323 -4.287 1.00 0.00 C ATOM 567 CG1 VAL A 36 41.463 4.699 -2.819 1.00 0.00 C ATOM 568 CG2 VAL A 36 41.647 2.810 -4.458 1.00 0.00 C ATOM 0 H VAL A 36 40.316 6.699 -4.020 1.00 0.00 H new ATOM 0 HA VAL A 36 40.789 4.793 -6.219 1.00 0.00 H new ATOM 0 HB VAL A 36 42.598 4.710 -4.620 1.00 0.00 H new ATOM 0 HG11 VAL A 36 42.246 4.225 -2.228 1.00 0.00 H new ATOM 0 HG12 VAL A 36 41.531 5.781 -2.710 1.00 0.00 H new ATOM 0 HG13 VAL A 36 40.488 4.360 -2.468 1.00 0.00 H new ATOM 0 HG21 VAL A 36 42.424 2.379 -3.827 1.00 0.00 H new ATOM 0 HG22 VAL A 36 40.678 2.403 -4.169 1.00 0.00 H new ATOM 0 HG23 VAL A 36 41.848 2.563 -5.501 1.00 0.00 H new ATOM 578 N PRO A 37 38.599 3.630 -5.884 1.00 0.00 N ATOM 579 CA PRO A 37 37.295 2.980 -5.741 1.00 0.00 C ATOM 580 C PRO A 37 37.271 1.986 -4.580 1.00 0.00 C ATOM 581 O PRO A 37 38.272 1.318 -4.297 1.00 0.00 O ATOM 582 CB PRO A 37 37.090 2.251 -7.081 1.00 0.00 C ATOM 583 CG PRO A 37 38.439 2.205 -7.717 1.00 0.00 C ATOM 584 CD PRO A 37 39.183 3.406 -7.214 1.00 0.00 C ATOM 0 HA PRO A 37 36.508 3.701 -5.520 1.00 0.00 H new ATOM 0 HB2 PRO A 37 36.694 1.247 -6.926 1.00 0.00 H new ATOM 0 HB3 PRO A 37 36.376 2.781 -7.712 1.00 0.00 H new ATOM 0 HG2 PRO A 37 38.962 1.285 -7.454 1.00 0.00 H new ATOM 0 HG3 PRO A 37 38.357 2.225 -8.804 1.00 0.00 H new ATOM 0 HD2 PRO A 37 40.256 3.220 -7.157 1.00 0.00 H new ATOM 0 HD3 PRO A 37 39.043 4.268 -7.866 1.00 0.00 H new ATOM 592 N ARG A 38 36.118 1.890 -3.927 1.00 0.00 N ATOM 593 CA ARG A 38 35.927 1.019 -2.765 1.00 0.00 C ATOM 594 C ARG A 38 36.329 -0.424 -3.078 1.00 0.00 C ATOM 595 O ARG A 38 36.981 -1.088 -2.269 1.00 0.00 O ATOM 596 CB ARG A 38 34.462 1.079 -2.317 1.00 0.00 C ATOM 597 CG ARG A 38 34.139 0.251 -1.083 1.00 0.00 C ATOM 598 CD ARG A 38 32.670 0.386 -0.705 1.00 0.00 C ATOM 599 NE ARG A 38 31.785 -0.001 -1.809 1.00 0.00 N ATOM 600 CZ ARG A 38 30.488 0.317 -1.894 1.00 0.00 C ATOM 601 NH1 ARG A 38 29.910 1.037 -0.939 1.00 0.00 N ATOM 602 NH2 ARG A 38 29.773 -0.087 -2.940 1.00 0.00 N ATOM 0 H ARG A 38 35.283 2.415 -4.187 1.00 0.00 H new ATOM 0 HA ARG A 38 36.570 1.372 -1.959 1.00 0.00 H new ATOM 0 HB2 ARG A 38 34.199 2.118 -2.119 1.00 0.00 H new ATOM 0 HB3 ARG A 38 33.831 0.742 -3.139 1.00 0.00 H new ATOM 0 HG2 ARG A 38 34.375 -0.796 -1.271 1.00 0.00 H new ATOM 0 HG3 ARG A 38 34.764 0.574 -0.250 1.00 0.00 H new ATOM 0 HD2 ARG A 38 32.460 -0.237 0.165 1.00 0.00 H new ATOM 0 HD3 ARG A 38 32.462 1.416 -0.417 1.00 0.00 H new ATOM 0 HE ARG A 38 32.187 -0.552 -2.567 1.00 0.00 H new ATOM 0 HH11 ARG A 38 30.455 1.350 -0.136 1.00 0.00 H new ATOM 0 HH12 ARG A 38 28.921 1.277 -1.009 1.00 0.00 H new ATOM 0 HH21 ARG A 38 30.213 -0.639 -3.676 1.00 0.00 H new ATOM 0 HH22 ARG A 38 28.784 0.155 -3.006 1.00 0.00 H new ATOM 616 N SER A 39 35.960 -0.886 -4.262 1.00 0.00 N ATOM 617 CA SER A 39 36.272 -2.240 -4.698 1.00 0.00 C ATOM 618 C SER A 39 37.788 -2.468 -4.782 1.00 0.00 C ATOM 619 O SER A 39 38.271 -3.582 -4.573 1.00 0.00 O ATOM 620 CB SER A 39 35.622 -2.498 -6.050 1.00 0.00 C ATOM 621 OG SER A 39 34.254 -2.128 -6.020 1.00 0.00 O ATOM 0 H SER A 39 35.438 -0.337 -4.946 1.00 0.00 H new ATOM 0 HA SER A 39 35.876 -2.940 -3.962 1.00 0.00 H new ATOM 0 HB2 SER A 39 36.141 -1.933 -6.824 1.00 0.00 H new ATOM 0 HB3 SER A 39 35.714 -3.553 -6.310 1.00 0.00 H new ATOM 0 HG SER A 39 33.850 -2.298 -6.896 1.00 0.00 H new ATOM 627 N SER A 40 38.532 -1.408 -5.075 1.00 0.00 N ATOM 628 CA SER A 40 39.976 -1.502 -5.177 1.00 0.00 C ATOM 629 C SER A 40 40.608 -1.454 -3.792 1.00 0.00 C ATOM 630 O SER A 40 41.683 -2.010 -3.568 1.00 0.00 O ATOM 631 CB SER A 40 40.533 -0.382 -6.064 1.00 0.00 C ATOM 632 OG SER A 40 41.942 -0.494 -6.219 1.00 0.00 O ATOM 0 H SER A 40 38.156 -0.475 -5.245 1.00 0.00 H new ATOM 0 HA SER A 40 40.227 -2.456 -5.640 1.00 0.00 H new ATOM 0 HB2 SER A 40 40.054 -0.419 -7.042 1.00 0.00 H new ATOM 0 HB3 SER A 40 40.290 0.586 -5.626 1.00 0.00 H new ATOM 0 HG SER A 40 42.267 0.233 -6.790 1.00 0.00 H new ATOM 638 N VAL A 41 39.935 -0.791 -2.866 1.00 0.00 N ATOM 639 CA VAL A 41 40.411 -0.709 -1.496 1.00 0.00 C ATOM 640 C VAL A 41 40.319 -2.081 -0.839 1.00 0.00 C ATOM 641 O VAL A 41 41.248 -2.524 -0.163 1.00 0.00 O ATOM 642 CB VAL A 41 39.591 0.313 -0.666 1.00 0.00 C ATOM 643 CG1 VAL A 41 40.110 0.395 0.764 1.00 0.00 C ATOM 644 CG2 VAL A 41 39.621 1.684 -1.323 1.00 0.00 C ATOM 0 H VAL A 41 39.057 -0.302 -3.039 1.00 0.00 H new ATOM 0 HA VAL A 41 41.447 -0.372 -1.522 1.00 0.00 H new ATOM 0 HB VAL A 41 38.557 -0.032 -0.633 1.00 0.00 H new ATOM 0 HG11 VAL A 41 39.518 1.118 1.325 1.00 0.00 H new ATOM 0 HG12 VAL A 41 40.030 -0.584 1.237 1.00 0.00 H new ATOM 0 HG13 VAL A 41 41.154 0.709 0.755 1.00 0.00 H new ATOM 0 HG21 VAL A 41 39.040 2.387 -0.726 1.00 0.00 H new ATOM 0 HG22 VAL A 41 40.652 2.032 -1.392 1.00 0.00 H new ATOM 0 HG23 VAL A 41 39.193 1.618 -2.323 1.00 0.00 H new ATOM 654 N GLN A 42 39.201 -2.760 -1.080 1.00 0.00 N ATOM 655 CA GLN A 42 38.956 -4.079 -0.515 1.00 0.00 C ATOM 656 C GLN A 42 40.031 -5.083 -0.949 1.00 0.00 C ATOM 657 O GLN A 42 40.490 -5.897 -0.147 1.00 0.00 O ATOM 658 CB GLN A 42 37.567 -4.578 -0.919 1.00 0.00 C ATOM 659 CG GLN A 42 37.169 -5.887 -0.257 1.00 0.00 C ATOM 660 CD GLN A 42 37.189 -5.803 1.261 1.00 0.00 C ATOM 661 OE1 GLN A 42 36.938 -4.744 1.848 1.00 0.00 O ATOM 662 NE2 GLN A 42 37.493 -6.909 1.901 1.00 0.00 N ATOM 0 H GLN A 42 38.445 -2.412 -1.669 1.00 0.00 H new ATOM 0 HA GLN A 42 39.001 -3.992 0.571 1.00 0.00 H new ATOM 0 HB2 GLN A 42 36.830 -3.816 -0.667 1.00 0.00 H new ATOM 0 HB3 GLN A 42 37.537 -4.705 -2.001 1.00 0.00 H new ATOM 0 HG2 GLN A 42 36.170 -6.169 -0.589 1.00 0.00 H new ATOM 0 HG3 GLN A 42 37.847 -6.676 -0.583 1.00 0.00 H new ATOM 0 HE21 GLN A 42 37.693 -7.762 1.379 1.00 0.00 H new ATOM 0 HE22 GLN A 42 37.529 -6.915 2.920 1.00 0.00 H new ATOM 671 N THR A 43 40.442 -5.012 -2.208 1.00 0.00 N ATOM 672 CA THR A 43 41.457 -5.921 -2.717 1.00 0.00 C ATOM 673 C THR A 43 42.824 -5.660 -2.077 1.00 0.00 C ATOM 674 O THR A 43 43.662 -6.557 -1.994 1.00 0.00 O ATOM 675 CB THR A 43 41.567 -5.848 -4.257 1.00 0.00 C ATOM 676 OG1 THR A 43 41.540 -4.478 -4.692 1.00 0.00 O ATOM 677 CG2 THR A 43 40.426 -6.611 -4.913 1.00 0.00 C ATOM 0 H THR A 43 40.091 -4.340 -2.890 1.00 0.00 H new ATOM 0 HA THR A 43 41.140 -6.927 -2.444 1.00 0.00 H new ATOM 0 HB THR A 43 42.512 -6.303 -4.553 1.00 0.00 H new ATOM 0 HG1 THR A 43 41.782 -3.893 -3.944 1.00 0.00 H new ATOM 0 HG21 THR A 43 40.522 -6.547 -5.997 1.00 0.00 H new ATOM 0 HG22 THR A 43 40.463 -7.656 -4.606 1.00 0.00 H new ATOM 0 HG23 THR A 43 39.474 -6.177 -4.607 1.00 0.00 H new ATOM 685 N ILE A 44 43.033 -4.436 -1.605 1.00 0.00 N ATOM 686 CA ILE A 44 44.293 -4.068 -0.976 1.00 0.00 C ATOM 687 C ILE A 44 44.286 -4.433 0.508 1.00 0.00 C ATOM 688 O ILE A 44 45.246 -5.017 1.019 1.00 0.00 O ATOM 689 CB ILE A 44 44.593 -2.553 -1.139 1.00 0.00 C ATOM 690 CG1 ILE A 44 44.692 -2.176 -2.626 1.00 0.00 C ATOM 691 CG2 ILE A 44 45.874 -2.166 -0.401 1.00 0.00 C ATOM 692 CD1 ILE A 44 45.775 -2.921 -3.387 1.00 0.00 C ATOM 0 H ILE A 44 42.346 -3.683 -1.647 1.00 0.00 H new ATOM 0 HA ILE A 44 45.079 -4.630 -1.480 1.00 0.00 H new ATOM 0 HB ILE A 44 43.766 -1.997 -0.697 1.00 0.00 H new ATOM 0 HG12 ILE A 44 43.731 -2.369 -3.103 1.00 0.00 H new ATOM 0 HG13 ILE A 44 44.879 -1.105 -2.706 1.00 0.00 H new ATOM 0 HG21 ILE A 44 46.061 -1.100 -0.531 1.00 0.00 H new ATOM 0 HG22 ILE A 44 45.764 -2.388 0.660 1.00 0.00 H new ATOM 0 HG23 ILE A 44 46.712 -2.734 -0.805 1.00 0.00 H new ATOM 0 HD11 ILE A 44 45.777 -2.596 -4.428 1.00 0.00 H new ATOM 0 HD12 ILE A 44 46.746 -2.710 -2.939 1.00 0.00 H new ATOM 0 HD13 ILE A 44 45.580 -3.992 -3.342 1.00 0.00 H new ATOM 704 N VAL A 45 43.192 -4.111 1.193 1.00 0.00 N ATOM 705 CA VAL A 45 43.083 -4.395 2.620 1.00 0.00 C ATOM 706 C VAL A 45 43.095 -5.893 2.895 1.00 0.00 C ATOM 707 O VAL A 45 43.717 -6.349 3.850 1.00 0.00 O ATOM 708 CB VAL A 45 41.832 -3.741 3.264 1.00 0.00 C ATOM 709 CG1 VAL A 45 41.919 -2.235 3.176 1.00 0.00 C ATOM 710 CG2 VAL A 45 40.557 -4.230 2.614 1.00 0.00 C ATOM 0 H VAL A 45 42.374 -3.657 0.786 1.00 0.00 H new ATOM 0 HA VAL A 45 43.962 -3.949 3.085 1.00 0.00 H new ATOM 0 HB VAL A 45 41.808 -4.034 4.314 1.00 0.00 H new ATOM 0 HG11 VAL A 45 41.034 -1.792 3.632 1.00 0.00 H new ATOM 0 HG12 VAL A 45 42.809 -1.891 3.702 1.00 0.00 H new ATOM 0 HG13 VAL A 45 41.977 -1.934 2.130 1.00 0.00 H new ATOM 0 HG21 VAL A 45 39.700 -3.752 3.089 1.00 0.00 H new ATOM 0 HG22 VAL A 45 40.570 -3.980 1.553 1.00 0.00 H new ATOM 0 HG23 VAL A 45 40.480 -5.311 2.731 1.00 0.00 H new ATOM 720 N ARG A 46 42.431 -6.653 2.040 1.00 0.00 N ATOM 721 CA ARG A 46 42.381 -8.098 2.178 1.00 0.00 C ATOM 722 C ARG A 46 43.737 -8.710 1.827 1.00 0.00 C ATOM 723 O ARG A 46 44.105 -9.782 2.327 1.00 0.00 O ATOM 724 CB ARG A 46 41.275 -8.665 1.279 1.00 0.00 C ATOM 725 CG ARG A 46 41.105 -10.173 1.349 1.00 0.00 C ATOM 726 CD ARG A 46 39.902 -10.615 0.534 1.00 0.00 C ATOM 727 NE ARG A 46 39.781 -12.071 0.457 1.00 0.00 N ATOM 728 CZ ARG A 46 38.712 -12.711 -0.022 1.00 0.00 C ATOM 729 NH1 ARG A 46 37.639 -12.027 -0.408 1.00 0.00 N ATOM 730 NH2 ARG A 46 38.716 -14.035 -0.106 1.00 0.00 N ATOM 0 H ARG A 46 41.916 -6.290 1.238 1.00 0.00 H new ATOM 0 HA ARG A 46 42.153 -8.354 3.213 1.00 0.00 H new ATOM 0 HB2 ARG A 46 40.330 -8.194 1.550 1.00 0.00 H new ATOM 0 HB3 ARG A 46 41.486 -8.385 0.247 1.00 0.00 H new ATOM 0 HG2 ARG A 46 42.004 -10.663 0.975 1.00 0.00 H new ATOM 0 HG3 ARG A 46 40.981 -10.482 2.387 1.00 0.00 H new ATOM 0 HD2 ARG A 46 38.996 -10.201 0.976 1.00 0.00 H new ATOM 0 HD3 ARG A 46 39.980 -10.206 -0.474 1.00 0.00 H new ATOM 0 HE ARG A 46 40.564 -12.633 0.791 1.00 0.00 H new ATOM 0 HH11 ARG A 46 37.631 -11.009 -0.339 1.00 0.00 H new ATOM 0 HH12 ARG A 46 36.824 -12.520 -0.773 1.00 0.00 H new ATOM 0 HH21 ARG A 46 39.535 -14.563 0.195 1.00 0.00 H new ATOM 0 HH22 ARG A 46 37.900 -14.525 -0.472 1.00 0.00 H new ATOM 744 N LYS A 47 44.489 -8.009 0.987 1.00 0.00 N ATOM 745 CA LYS A 47 45.796 -8.475 0.566 1.00 0.00 C ATOM 746 C LYS A 47 46.789 -8.463 1.724 1.00 0.00 C ATOM 747 O LYS A 47 47.516 -9.444 1.941 1.00 0.00 O ATOM 748 CB LYS A 47 46.329 -7.630 -0.594 1.00 0.00 C ATOM 749 CG LYS A 47 47.658 -8.119 -1.141 1.00 0.00 C ATOM 750 CD LYS A 47 48.099 -7.311 -2.345 1.00 0.00 C ATOM 751 CE LYS A 47 49.391 -7.861 -2.924 1.00 0.00 C ATOM 752 NZ LYS A 47 49.781 -7.164 -4.170 1.00 0.00 N ATOM 0 H LYS A 47 44.211 -7.114 0.585 1.00 0.00 H new ATOM 0 HA LYS A 47 45.682 -9.504 0.225 1.00 0.00 H new ATOM 0 HB2 LYS A 47 45.593 -7.627 -1.398 1.00 0.00 H new ATOM 0 HB3 LYS A 47 46.440 -6.598 -0.260 1.00 0.00 H new ATOM 0 HG2 LYS A 47 48.418 -8.056 -0.362 1.00 0.00 H new ATOM 0 HG3 LYS A 47 47.573 -9.170 -1.419 1.00 0.00 H new ATOM 0 HD2 LYS A 47 47.318 -7.329 -3.106 1.00 0.00 H new ATOM 0 HD3 LYS A 47 48.239 -6.269 -2.057 1.00 0.00 H new ATOM 0 HE2 LYS A 47 50.189 -7.762 -2.188 1.00 0.00 H new ATOM 0 HE3 LYS A 47 49.274 -8.926 -3.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 50.668 -7.570 -4.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 49.031 -7.280 -4.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 49.919 -6.152 -3.973 1.00 0.00 H new ATOM 766 N TYR A 48 46.819 -7.367 2.487 1.00 0.00 N ATOM 767 CA TYR A 48 47.761 -7.277 3.592 1.00 0.00 C ATOM 768 C TYR A 48 47.310 -8.109 4.787 1.00 0.00 C ATOM 769 O TYR A 48 48.077 -8.337 5.711 1.00 0.00 O ATOM 770 CB TYR A 48 48.090 -5.812 3.990 1.00 0.00 C ATOM 771 CG TYR A 48 46.998 -5.033 4.716 1.00 0.00 C ATOM 772 CD1 TYR A 48 46.701 -5.288 6.052 1.00 0.00 C ATOM 773 CD2 TYR A 48 46.300 -4.017 4.076 1.00 0.00 C ATOM 774 CE1 TYR A 48 45.741 -4.559 6.723 1.00 0.00 C ATOM 775 CE2 TYR A 48 45.333 -3.285 4.743 1.00 0.00 C ATOM 776 CZ TYR A 48 45.059 -3.560 6.065 1.00 0.00 C ATOM 777 OH TYR A 48 44.100 -2.826 6.736 1.00 0.00 O ATOM 0 H TYR A 48 46.217 -6.553 2.361 1.00 0.00 H new ATOM 0 HA TYR A 48 48.697 -7.706 3.233 1.00 0.00 H new ATOM 0 HB2 TYR A 48 48.977 -5.823 4.623 1.00 0.00 H new ATOM 0 HB3 TYR A 48 48.352 -5.265 3.084 1.00 0.00 H new ATOM 0 HD1 TYR A 48 47.232 -6.071 6.573 1.00 0.00 H new ATOM 0 HD2 TYR A 48 46.515 -3.795 3.041 1.00 0.00 H new ATOM 0 HE1 TYR A 48 45.525 -4.771 7.760 1.00 0.00 H new ATOM 0 HE2 TYR A 48 44.796 -2.502 4.229 1.00 0.00 H new ATOM 0 HH TYR A 48 43.714 -2.160 6.129 1.00 0.00 H new ATOM 787 N LYS A 49 46.065 -8.572 4.760 1.00 0.00 N ATOM 788 CA LYS A 49 45.565 -9.453 5.811 1.00 0.00 C ATOM 789 C LYS A 49 46.293 -10.787 5.753 1.00 0.00 C ATOM 790 O LYS A 49 46.786 -11.290 6.765 1.00 0.00 O ATOM 791 CB LYS A 49 44.055 -9.681 5.668 1.00 0.00 C ATOM 792 CG LYS A 49 43.201 -8.479 6.030 1.00 0.00 C ATOM 793 CD LYS A 49 43.330 -8.131 7.503 1.00 0.00 C ATOM 794 CE LYS A 49 42.421 -6.978 7.879 1.00 0.00 C ATOM 795 NZ LYS A 49 42.499 -6.661 9.325 1.00 0.00 N ATOM 0 H LYS A 49 45.388 -8.355 4.029 1.00 0.00 H new ATOM 0 HA LYS A 49 45.750 -8.976 6.773 1.00 0.00 H new ATOM 0 HB2 LYS A 49 43.839 -9.968 4.639 1.00 0.00 H new ATOM 0 HB3 LYS A 49 43.765 -10.520 6.300 1.00 0.00 H new ATOM 0 HG2 LYS A 49 43.500 -7.623 5.425 1.00 0.00 H new ATOM 0 HG3 LYS A 49 42.158 -8.688 5.794 1.00 0.00 H new ATOM 0 HD2 LYS A 49 43.083 -9.004 8.108 1.00 0.00 H new ATOM 0 HD3 LYS A 49 44.364 -7.870 7.728 1.00 0.00 H new ATOM 0 HE2 LYS A 49 42.694 -6.096 7.299 1.00 0.00 H new ATOM 0 HE3 LYS A 49 41.393 -7.226 7.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 41.863 -5.867 9.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 42.214 -7.494 9.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 43.475 -6.399 9.571 1.00 0.00 H new ATOM 809 N HIS A 50 46.373 -11.346 4.554 1.00 0.00 N ATOM 810 CA HIS A 50 47.051 -12.615 4.350 1.00 0.00 C ATOM 811 C HIS A 50 48.563 -12.414 4.353 1.00 0.00 C ATOM 812 O HIS A 50 49.292 -13.134 5.031 1.00 0.00 O ATOM 813 CB HIS A 50 46.599 -13.262 3.030 1.00 0.00 C ATOM 814 CG HIS A 50 47.118 -14.664 2.816 1.00 0.00 C ATOM 815 ND1 HIS A 50 46.342 -15.790 2.994 1.00 0.00 N ATOM 816 CD2 HIS A 50 48.336 -15.111 2.426 1.00 0.00 C ATOM 817 CE1 HIS A 50 47.057 -16.864 2.726 1.00 0.00 C ATOM 818 NE2 HIS A 50 48.271 -16.481 2.379 1.00 0.00 N ATOM 0 H HIS A 50 45.976 -10.939 3.707 1.00 0.00 H new ATOM 0 HA HIS A 50 46.787 -13.284 5.169 1.00 0.00 H new ATOM 0 HB2 HIS A 50 45.510 -13.282 3.003 1.00 0.00 H new ATOM 0 HB3 HIS A 50 46.927 -12.635 2.201 1.00 0.00 H new ATOM 0 HD2 HIS A 50 49.198 -14.502 2.195 1.00 0.00 H new ATOM 0 HE1 HIS A 50 46.708 -17.885 2.781 1.00 0.00 H new ATOM 0 HE2 HIS A 50 49.037 -17.102 2.118 1.00 0.00 H new ATOM 826 N HIS A 51 49.028 -11.418 3.609 1.00 0.00 N ATOM 827 CA HIS A 51 50.461 -11.144 3.508 1.00 0.00 C ATOM 828 C HIS A 51 51.049 -10.702 4.840 1.00 0.00 C ATOM 829 O HIS A 51 52.156 -11.081 5.191 1.00 0.00 O ATOM 830 CB HIS A 51 50.752 -10.107 2.419 1.00 0.00 C ATOM 831 CG HIS A 51 50.866 -10.695 1.043 1.00 0.00 C ATOM 832 ND1 HIS A 51 49.780 -10.944 0.227 1.00 0.00 N ATOM 833 CD2 HIS A 51 51.957 -11.083 0.338 1.00 0.00 C ATOM 834 CE1 HIS A 51 50.199 -11.459 -0.913 1.00 0.00 C ATOM 835 NE2 HIS A 51 51.514 -11.553 -0.871 1.00 0.00 N ATOM 0 H HIS A 51 48.438 -10.787 3.067 1.00 0.00 H new ATOM 0 HA HIS A 51 50.945 -12.080 3.228 1.00 0.00 H new ATOM 0 HB2 HIS A 51 49.959 -9.359 2.421 1.00 0.00 H new ATOM 0 HB3 HIS A 51 51.680 -9.589 2.661 1.00 0.00 H new ATOM 0 HD1 HIS A 51 48.806 -10.759 0.468 1.00 0.00 H new ATOM 0 HD2 HIS A 51 52.984 -11.031 0.668 1.00 0.00 H new ATOM 0 HE1 HIS A 51 49.571 -11.754 -1.741 1.00 0.00 H new ATOM 843 N GLY A 52 50.299 -9.932 5.594 1.00 0.00 N ATOM 844 CA GLY A 52 50.787 -9.460 6.874 1.00 0.00 C ATOM 845 C GLY A 52 50.887 -10.567 7.908 1.00 0.00 C ATOM 846 O GLY A 52 51.459 -10.371 8.976 1.00 0.00 O ATOM 0 H GLY A 52 49.359 -9.621 5.349 1.00 0.00 H new ATOM 0 HA2 GLY A 52 51.768 -9.005 6.739 1.00 0.00 H new ATOM 0 HA3 GLY A 52 50.123 -8.680 7.246 1.00 0.00 H new