USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=12 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 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 138:sc= 1.22 (180deg=0.994) USER MOD Single : A 21 HIS : no HE2:sc= 0.94 K(o=0.94,f=-6.2!) USER MOD Single : A 22 LYS NZ :NH3+ -161:sc= -0.126 (180deg=-0.533) USER MOD Single : A 23 SER OG : rot -170:sc= -0.317 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 150:sc= -0.645 USER MOD Single : A 31 SER OG : rot 82:sc= 1.32 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 166:sc= 1.2 (180deg=1.04) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot -170:sc= -0.0565 USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 THR OG1 : rot 71:sc= 0.652 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 X(o=0,f=0) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=-0.0032) USER MOD ----------------------------------------------------------------- ATOM 148 N GLN A 11 56.133 0.922 -3.288 1.00 0.00 N ATOM 149 CA GLN A 11 56.362 0.356 -1.956 1.00 0.00 C ATOM 150 C GLN A 11 55.849 1.305 -0.881 1.00 0.00 C ATOM 151 O GLN A 11 55.246 0.881 0.107 1.00 0.00 O ATOM 152 CB GLN A 11 57.852 0.083 -1.740 1.00 0.00 C ATOM 153 CG GLN A 11 58.167 -0.609 -0.422 1.00 0.00 C ATOM 154 CD GLN A 11 59.654 -0.758 -0.180 1.00 0.00 C ATOM 155 OE1 GLN A 11 60.267 -1.749 -0.582 1.00 0.00 O ATOM 156 NE2 GLN A 11 60.244 0.218 0.486 1.00 0.00 N ATOM 0 HA GLN A 11 55.817 -0.586 -1.886 1.00 0.00 H new ATOM 0 HB2 GLN A 11 58.221 -0.533 -2.560 1.00 0.00 H new ATOM 0 HB3 GLN A 11 58.394 1.028 -1.782 1.00 0.00 H new ATOM 0 HG2 GLN A 11 57.725 -0.041 0.396 1.00 0.00 H new ATOM 0 HG3 GLN A 11 57.701 -1.594 -0.414 1.00 0.00 H new ATOM 0 HE21 GLN A 11 59.700 1.021 0.801 1.00 0.00 H new ATOM 0 HE22 GLN A 11 61.243 0.168 0.685 1.00 0.00 H new ATOM 165 N ASP A 12 56.087 2.593 -1.093 1.00 0.00 N ATOM 166 CA ASP A 12 55.646 3.627 -0.167 1.00 0.00 C ATOM 167 C ASP A 12 54.134 3.639 -0.091 1.00 0.00 C ATOM 168 O ASP A 12 53.566 3.569 0.987 1.00 0.00 O ATOM 169 CB ASP A 12 56.161 4.996 -0.623 1.00 0.00 C ATOM 170 CG ASP A 12 55.752 6.133 0.295 1.00 0.00 C ATOM 171 OD1 ASP A 12 56.488 6.407 1.272 1.00 0.00 O ATOM 172 OD2 ASP A 12 54.714 6.778 0.028 1.00 0.00 O ATOM 0 H ASP A 12 56.588 2.949 -1.907 1.00 0.00 H new ATOM 0 HA ASP A 12 56.049 3.412 0.823 1.00 0.00 H new ATOM 0 HB2 ASP A 12 57.249 4.964 -0.686 1.00 0.00 H new ATOM 0 HB3 ASP A 12 55.790 5.199 -1.627 1.00 0.00 H new ATOM 177 N LEU A 13 53.495 3.692 -1.256 1.00 0.00 N ATOM 178 CA LEU A 13 52.040 3.706 -1.352 1.00 0.00 C ATOM 179 C LEU A 13 51.447 2.439 -0.721 1.00 0.00 C ATOM 180 O LEU A 13 50.474 2.510 0.029 1.00 0.00 O ATOM 181 CB LEU A 13 51.616 3.841 -2.837 1.00 0.00 C ATOM 182 CG LEU A 13 50.133 4.184 -3.130 1.00 0.00 C ATOM 183 CD1 LEU A 13 49.222 2.979 -2.922 1.00 0.00 C ATOM 184 CD2 LEU A 13 49.671 5.359 -2.275 1.00 0.00 C ATOM 0 H LEU A 13 53.970 3.726 -2.158 1.00 0.00 H new ATOM 0 HA LEU A 13 51.653 4.563 -0.801 1.00 0.00 H new ATOM 0 HB2 LEU A 13 52.236 4.612 -3.295 1.00 0.00 H new ATOM 0 HB3 LEU A 13 51.850 2.903 -3.340 1.00 0.00 H new ATOM 0 HG LEU A 13 50.066 4.469 -4.180 1.00 0.00 H new ATOM 0 HD11 LEU A 13 48.191 3.261 -3.137 1.00 0.00 H new ATOM 0 HD12 LEU A 13 49.526 2.174 -3.591 1.00 0.00 H new ATOM 0 HD13 LEU A 13 49.297 2.640 -1.889 1.00 0.00 H new ATOM 0 HD21 LEU A 13 48.628 5.582 -2.497 1.00 0.00 H new ATOM 0 HD22 LEU A 13 49.771 5.103 -1.220 1.00 0.00 H new ATOM 0 HD23 LEU A 13 50.284 6.233 -2.496 1.00 0.00 H new ATOM 196 N ARG A 14 52.054 1.292 -1.019 1.00 0.00 N ATOM 197 CA ARG A 14 51.597 0.009 -0.483 1.00 0.00 C ATOM 198 C ARG A 14 51.606 0.002 1.040 1.00 0.00 C ATOM 199 O ARG A 14 50.630 -0.383 1.669 1.00 0.00 O ATOM 200 CB ARG A 14 52.460 -1.139 -1.013 1.00 0.00 C ATOM 201 CG ARG A 14 52.140 -1.556 -2.440 1.00 0.00 C ATOM 202 CD ARG A 14 50.744 -2.145 -2.538 1.00 0.00 C ATOM 203 NE ARG A 14 50.478 -2.736 -3.852 1.00 0.00 N ATOM 204 CZ ARG A 14 50.284 -4.045 -4.058 1.00 0.00 C ATOM 205 NH1 ARG A 14 50.430 -4.911 -3.058 1.00 0.00 N ATOM 206 NH2 ARG A 14 49.971 -4.490 -5.271 1.00 0.00 N ATOM 0 H ARG A 14 52.867 1.224 -1.631 1.00 0.00 H new ATOM 0 HA ARG A 14 50.570 -0.133 -0.818 1.00 0.00 H new ATOM 0 HB2 ARG A 14 53.508 -0.845 -0.959 1.00 0.00 H new ATOM 0 HB3 ARG A 14 52.337 -2.002 -0.359 1.00 0.00 H new ATOM 0 HG2 ARG A 14 52.221 -0.693 -3.101 1.00 0.00 H new ATOM 0 HG3 ARG A 14 52.872 -2.288 -2.781 1.00 0.00 H new ATOM 0 HD2 ARG A 14 50.619 -2.906 -1.768 1.00 0.00 H new ATOM 0 HD3 ARG A 14 50.009 -1.366 -2.338 1.00 0.00 H new ATOM 0 HE ARG A 14 50.438 -2.113 -4.659 1.00 0.00 H new ATOM 0 HH11 ARG A 14 50.691 -4.579 -2.130 1.00 0.00 H new ATOM 0 HH12 ARG A 14 50.281 -5.907 -3.220 1.00 0.00 H new ATOM 0 HH21 ARG A 14 49.878 -3.834 -6.047 1.00 0.00 H new ATOM 0 HH22 ARG A 14 49.824 -5.487 -5.426 1.00 0.00 H new ATOM 220 N LYS A 15 52.705 0.431 1.622 1.00 0.00 N ATOM 221 CA LYS A 15 52.828 0.467 3.070 1.00 0.00 C ATOM 222 C LYS A 15 51.936 1.561 3.657 1.00 0.00 C ATOM 223 O LYS A 15 51.298 1.374 4.696 1.00 0.00 O ATOM 224 CB LYS A 15 54.282 0.716 3.465 1.00 0.00 C ATOM 225 CG LYS A 15 54.522 0.712 4.965 1.00 0.00 C ATOM 226 CD LYS A 15 55.929 1.179 5.311 1.00 0.00 C ATOM 227 CE LYS A 15 56.159 2.619 4.871 1.00 0.00 C ATOM 228 NZ LYS A 15 57.481 3.127 5.301 1.00 0.00 N ATOM 0 H LYS A 15 53.528 0.761 1.118 1.00 0.00 H new ATOM 0 HA LYS A 15 52.508 -0.496 3.469 1.00 0.00 H new ATOM 0 HB2 LYS A 15 54.909 -0.048 3.005 1.00 0.00 H new ATOM 0 HB3 LYS A 15 54.599 1.676 3.059 1.00 0.00 H new ATOM 0 HG2 LYS A 15 53.793 1.360 5.452 1.00 0.00 H new ATOM 0 HG3 LYS A 15 54.366 -0.293 5.356 1.00 0.00 H new ATOM 0 HD2 LYS A 15 56.088 1.095 6.386 1.00 0.00 H new ATOM 0 HD3 LYS A 15 56.659 0.528 4.829 1.00 0.00 H new ATOM 0 HE2 LYS A 15 56.082 2.683 3.786 1.00 0.00 H new ATOM 0 HE3 LYS A 15 55.375 3.254 5.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 57.596 4.110 4.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 57.546 3.091 6.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 58.231 2.538 4.886 1.00 0.00 H new ATOM 242 N LYS A 16 51.888 2.688 2.963 1.00 0.00 N ATOM 243 CA LYS A 16 51.133 3.853 3.398 1.00 0.00 C ATOM 244 C LYS A 16 49.643 3.562 3.486 1.00 0.00 C ATOM 245 O LYS A 16 49.000 3.900 4.478 1.00 0.00 O ATOM 246 CB LYS A 16 51.403 5.018 2.452 1.00 0.00 C ATOM 247 CG LYS A 16 50.787 6.340 2.871 1.00 0.00 C ATOM 248 CD LYS A 16 51.445 7.494 2.132 1.00 0.00 C ATOM 249 CE LYS A 16 52.866 7.725 2.635 1.00 0.00 C ATOM 250 NZ LYS A 16 53.658 8.557 1.705 1.00 0.00 N ATOM 0 H LYS A 16 52.375 2.821 2.077 1.00 0.00 H new ATOM 0 HA LYS A 16 51.464 4.119 4.402 1.00 0.00 H new ATOM 0 HB2 LYS A 16 52.481 5.150 2.360 1.00 0.00 H new ATOM 0 HB3 LYS A 16 51.028 4.757 1.462 1.00 0.00 H new ATOM 0 HG2 LYS A 16 49.717 6.331 2.664 1.00 0.00 H new ATOM 0 HG3 LYS A 16 50.902 6.477 3.946 1.00 0.00 H new ATOM 0 HD2 LYS A 16 51.464 7.283 1.063 1.00 0.00 H new ATOM 0 HD3 LYS A 16 50.855 8.401 2.267 1.00 0.00 H new ATOM 0 HE2 LYS A 16 52.830 8.208 3.612 1.00 0.00 H new ATOM 0 HE3 LYS A 16 53.362 6.764 2.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 54.219 9.245 2.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 54.295 7.949 1.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 53.017 9.063 1.061 1.00 0.00 H new ATOM 264 N ILE A 17 49.094 2.920 2.460 1.00 0.00 N ATOM 265 CA ILE A 17 47.676 2.598 2.461 1.00 0.00 C ATOM 266 C ILE A 17 47.342 1.674 3.639 1.00 0.00 C ATOM 267 O ILE A 17 46.244 1.730 4.196 1.00 0.00 O ATOM 268 CB ILE A 17 47.209 1.958 1.109 1.00 0.00 C ATOM 269 CG1 ILE A 17 45.682 1.823 1.063 1.00 0.00 C ATOM 270 CG2 ILE A 17 47.861 0.605 0.880 1.00 0.00 C ATOM 271 CD1 ILE A 17 44.947 3.145 1.068 1.00 0.00 C ATOM 0 H ILE A 17 49.603 2.617 1.629 1.00 0.00 H new ATOM 0 HA ILE A 17 47.131 3.535 2.574 1.00 0.00 H new ATOM 0 HB ILE A 17 47.524 2.627 0.308 1.00 0.00 H new ATOM 0 HG12 ILE A 17 45.403 1.268 0.167 1.00 0.00 H new ATOM 0 HG13 ILE A 17 45.354 1.233 1.919 1.00 0.00 H new ATOM 0 HG21 ILE A 17 47.515 0.190 -0.066 1.00 0.00 H new ATOM 0 HG22 ILE A 17 48.944 0.724 0.850 1.00 0.00 H new ATOM 0 HG23 ILE A 17 47.593 -0.070 1.692 1.00 0.00 H new ATOM 0 HD11 ILE A 17 43.873 2.964 1.034 1.00 0.00 H new ATOM 0 HD12 ILE A 17 45.194 3.695 1.976 1.00 0.00 H new ATOM 0 HD13 ILE A 17 45.244 3.730 0.198 1.00 0.00 H new ATOM 283 N VAL A 18 48.311 0.856 4.037 1.00 0.00 N ATOM 284 CA VAL A 18 48.132 -0.057 5.150 1.00 0.00 C ATOM 285 C VAL A 18 48.068 0.697 6.479 1.00 0.00 C ATOM 286 O VAL A 18 47.098 0.558 7.234 1.00 0.00 O ATOM 287 CB VAL A 18 49.258 -1.121 5.209 1.00 0.00 C ATOM 288 CG1 VAL A 18 49.108 -2.005 6.440 1.00 0.00 C ATOM 289 CG2 VAL A 18 49.255 -1.970 3.948 1.00 0.00 C ATOM 0 H VAL A 18 49.231 0.810 3.600 1.00 0.00 H new ATOM 0 HA VAL A 18 47.184 -0.569 4.986 1.00 0.00 H new ATOM 0 HB VAL A 18 50.212 -0.599 5.277 1.00 0.00 H new ATOM 0 HG11 VAL A 18 49.910 -2.743 6.458 1.00 0.00 H new ATOM 0 HG12 VAL A 18 49.161 -1.390 7.338 1.00 0.00 H new ATOM 0 HG13 VAL A 18 48.146 -2.516 6.406 1.00 0.00 H new ATOM 0 HG21 VAL A 18 50.052 -2.711 4.007 1.00 0.00 H new ATOM 0 HG22 VAL A 18 48.294 -2.476 3.853 1.00 0.00 H new ATOM 0 HG23 VAL A 18 49.417 -1.332 3.079 1.00 0.00 H new ATOM 299 N ASP A 19 49.080 1.519 6.757 1.00 0.00 N ATOM 300 CA ASP A 19 49.124 2.245 8.027 1.00 0.00 C ATOM 301 C ASP A 19 47.976 3.236 8.145 1.00 0.00 C ATOM 302 O ASP A 19 47.460 3.468 9.242 1.00 0.00 O ATOM 303 CB ASP A 19 50.483 2.933 8.269 1.00 0.00 C ATOM 304 CG ASP A 19 50.772 4.105 7.347 1.00 0.00 C ATOM 305 OD1 ASP A 19 50.280 5.223 7.617 1.00 0.00 O ATOM 306 OD2 ASP A 19 51.536 3.926 6.380 1.00 0.00 O ATOM 0 H ASP A 19 49.867 1.697 6.133 1.00 0.00 H new ATOM 0 HA ASP A 19 49.004 1.499 8.813 1.00 0.00 H new ATOM 0 HB2 ASP A 19 50.520 3.282 9.301 1.00 0.00 H new ATOM 0 HB3 ASP A 19 51.275 2.193 8.154 1.00 0.00 H new ATOM 311 N LEU A 20 47.548 3.794 7.018 1.00 0.00 N ATOM 312 CA LEU A 20 46.423 4.721 7.012 1.00 0.00 C ATOM 313 C LEU A 20 45.117 3.999 7.345 1.00 0.00 C ATOM 314 O LEU A 20 44.128 4.628 7.738 1.00 0.00 O ATOM 315 CB LEU A 20 46.317 5.452 5.671 1.00 0.00 C ATOM 316 CG LEU A 20 47.489 6.381 5.332 1.00 0.00 C ATOM 317 CD1 LEU A 20 47.273 7.049 3.989 1.00 0.00 C ATOM 318 CD2 LEU A 20 47.681 7.425 6.423 1.00 0.00 C ATOM 0 H LEU A 20 47.961 3.622 6.101 1.00 0.00 H new ATOM 0 HA LEU A 20 46.602 5.467 7.786 1.00 0.00 H new ATOM 0 HB2 LEU A 20 46.223 4.709 4.879 1.00 0.00 H new ATOM 0 HB3 LEU A 20 45.398 6.039 5.668 1.00 0.00 H new ATOM 0 HG LEU A 20 48.394 5.777 5.272 1.00 0.00 H new ATOM 0 HD11 LEU A 20 48.116 7.704 3.768 1.00 0.00 H new ATOM 0 HD12 LEU A 20 47.192 6.288 3.213 1.00 0.00 H new ATOM 0 HD13 LEU A 20 46.355 7.637 4.018 1.00 0.00 H new ATOM 0 HD21 LEU A 20 48.517 8.074 6.163 1.00 0.00 H new ATOM 0 HD22 LEU A 20 46.774 8.023 6.518 1.00 0.00 H new ATOM 0 HD23 LEU A 20 47.889 6.927 7.370 1.00 0.00 H new ATOM 330 N HIS A 21 45.118 2.674 7.200 1.00 0.00 N ATOM 331 CA HIS A 21 43.956 1.867 7.562 1.00 0.00 C ATOM 332 C HIS A 21 43.874 1.715 9.070 1.00 0.00 C ATOM 333 O HIS A 21 42.820 1.400 9.617 1.00 0.00 O ATOM 334 CB HIS A 21 43.981 0.496 6.877 1.00 0.00 C ATOM 335 CG HIS A 21 43.251 0.471 5.569 1.00 0.00 C ATOM 336 ND1 HIS A 21 43.747 1.035 4.417 1.00 0.00 N ATOM 337 CD2 HIS A 21 42.043 -0.035 5.242 1.00 0.00 C ATOM 338 CE1 HIS A 21 42.877 0.885 3.442 1.00 0.00 C ATOM 339 NE2 HIS A 21 41.836 0.239 3.914 1.00 0.00 N ATOM 0 H HIS A 21 45.907 2.140 6.836 1.00 0.00 H new ATOM 0 HA HIS A 21 43.065 2.387 7.211 1.00 0.00 H new ATOM 0 HB2 HIS A 21 45.017 0.199 6.712 1.00 0.00 H new ATOM 0 HB3 HIS A 21 43.540 -0.244 7.545 1.00 0.00 H new ATOM 0 HD1 HIS A 21 44.651 1.499 4.332 1.00 0.00 H new ATOM 0 HD2 HIS A 21 41.366 -0.557 5.902 1.00 0.00 H new ATOM 0 HE1 HIS A 21 42.998 1.234 2.427 1.00 0.00 H new ATOM 347 N LYS A 22 45.000 1.921 9.739 1.00 0.00 N ATOM 348 CA LYS A 22 45.023 1.912 11.197 1.00 0.00 C ATOM 349 C LYS A 22 44.695 3.304 11.721 1.00 0.00 C ATOM 350 O LYS A 22 44.168 3.460 12.820 1.00 0.00 O ATOM 351 CB LYS A 22 46.385 1.457 11.748 1.00 0.00 C ATOM 352 CG LYS A 22 46.670 -0.039 11.621 1.00 0.00 C ATOM 353 CD LYS A 22 46.974 -0.444 10.191 1.00 0.00 C ATOM 354 CE LYS A 22 47.420 -1.893 10.106 1.00 0.00 C ATOM 355 NZ LYS A 22 48.638 -2.148 10.916 1.00 0.00 N ATOM 0 H LYS A 22 45.904 2.095 9.300 1.00 0.00 H new ATOM 0 HA LYS A 22 44.274 1.197 11.538 1.00 0.00 H new ATOM 0 HB2 LYS A 22 47.171 2.006 11.229 1.00 0.00 H new ATOM 0 HB3 LYS A 22 46.444 1.734 12.801 1.00 0.00 H new ATOM 0 HG2 LYS A 22 47.514 -0.302 12.259 1.00 0.00 H new ATOM 0 HG3 LYS A 22 45.810 -0.603 11.982 1.00 0.00 H new ATOM 0 HD2 LYS A 22 46.087 -0.298 9.574 1.00 0.00 H new ATOM 0 HD3 LYS A 22 47.753 0.202 9.787 1.00 0.00 H new ATOM 0 HE2 LYS A 22 46.614 -2.541 10.449 1.00 0.00 H new ATOM 0 HE3 LYS A 22 47.616 -2.152 9.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 49.092 -3.026 10.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 49.301 -1.354 10.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 48.375 -2.242 11.918 1.00 0.00 H new ATOM 369 N SER A 23 45.013 4.310 10.914 1.00 0.00 N ATOM 370 CA SER A 23 44.750 5.694 11.262 1.00 0.00 C ATOM 371 C SER A 23 43.244 5.961 11.331 1.00 0.00 C ATOM 372 O SER A 23 42.746 6.523 12.306 1.00 0.00 O ATOM 373 CB SER A 23 45.402 6.609 10.232 1.00 0.00 C ATOM 374 OG SER A 23 46.756 6.249 10.028 1.00 0.00 O ATOM 0 H SER A 23 45.458 4.186 10.005 1.00 0.00 H new ATOM 0 HA SER A 23 45.173 5.896 12.246 1.00 0.00 H new ATOM 0 HB2 SER A 23 44.859 6.549 9.289 1.00 0.00 H new ATOM 0 HB3 SER A 23 45.343 7.644 10.568 1.00 0.00 H new ATOM 0 HG SER A 23 47.200 6.937 9.489 1.00 0.00 H new ATOM 380 N GLY A 24 42.526 5.558 10.290 1.00 0.00 N ATOM 381 CA GLY A 24 41.087 5.726 10.279 1.00 0.00 C ATOM 382 C GLY A 24 40.638 6.999 9.583 1.00 0.00 C ATOM 383 O GLY A 24 40.183 6.955 8.440 1.00 0.00 O ATOM 0 H GLY A 24 42.914 5.119 9.455 1.00 0.00 H new ATOM 0 HA2 GLY A 24 40.632 4.869 9.783 1.00 0.00 H new ATOM 0 HA3 GLY A 24 40.721 5.732 11.306 1.00 0.00 H new ATOM 387 N SER A 25 40.769 8.130 10.263 1.00 0.00 N ATOM 388 CA SER A 25 40.334 9.417 9.717 1.00 0.00 C ATOM 389 C SER A 25 41.073 9.761 8.419 1.00 0.00 C ATOM 390 O SER A 25 40.473 10.259 7.464 1.00 0.00 O ATOM 391 CB SER A 25 40.540 10.524 10.750 1.00 0.00 C ATOM 392 OG SER A 25 39.969 10.164 12.000 1.00 0.00 O ATOM 0 H SER A 25 41.174 8.186 11.197 1.00 0.00 H new ATOM 0 HA SER A 25 39.273 9.336 9.482 1.00 0.00 H new ATOM 0 HB2 SER A 25 41.606 10.717 10.875 1.00 0.00 H new ATOM 0 HB3 SER A 25 40.088 11.449 10.392 1.00 0.00 H new ATOM 0 HG SER A 25 40.114 10.886 12.646 1.00 0.00 H new ATOM 398 N SER A 26 42.366 9.468 8.383 1.00 0.00 N ATOM 399 CA SER A 26 43.189 9.759 7.218 1.00 0.00 C ATOM 400 C SER A 26 42.743 8.938 6.000 1.00 0.00 C ATOM 401 O SER A 26 43.032 9.304 4.858 1.00 0.00 O ATOM 402 CB SER A 26 44.668 9.502 7.531 1.00 0.00 C ATOM 403 OG SER A 26 45.502 9.937 6.467 1.00 0.00 O ATOM 0 H SER A 26 42.869 9.026 9.152 1.00 0.00 H new ATOM 0 HA SER A 26 43.062 10.813 6.972 1.00 0.00 H new ATOM 0 HB2 SER A 26 44.944 10.022 8.448 1.00 0.00 H new ATOM 0 HB3 SER A 26 44.825 8.438 7.708 1.00 0.00 H new ATOM 0 HG SER A 26 46.370 10.217 6.825 1.00 0.00 H new ATOM 409 N LEU A 27 42.032 7.840 6.247 1.00 0.00 N ATOM 410 CA LEU A 27 41.533 7.001 5.167 1.00 0.00 C ATOM 411 C LEU A 27 40.474 7.756 4.367 1.00 0.00 C ATOM 412 O LEU A 27 40.431 7.676 3.142 1.00 0.00 O ATOM 413 CB LEU A 27 40.960 5.688 5.720 1.00 0.00 C ATOM 414 CG LEU A 27 40.413 4.699 4.683 1.00 0.00 C ATOM 415 CD1 LEU A 27 41.502 4.282 3.706 1.00 0.00 C ATOM 416 CD2 LEU A 27 39.821 3.478 5.372 1.00 0.00 C ATOM 0 H LEU A 27 41.791 7.514 7.183 1.00 0.00 H new ATOM 0 HA LEU A 27 42.363 6.754 4.505 1.00 0.00 H new ATOM 0 HB2 LEU A 27 41.741 5.187 6.292 1.00 0.00 H new ATOM 0 HB3 LEU A 27 40.159 5.931 6.418 1.00 0.00 H new ATOM 0 HG LEU A 27 39.623 5.198 4.121 1.00 0.00 H new ATOM 0 HD11 LEU A 27 41.091 3.581 2.980 1.00 0.00 H new ATOM 0 HD12 LEU A 27 41.881 5.162 3.186 1.00 0.00 H new ATOM 0 HD13 LEU A 27 42.316 3.804 4.251 1.00 0.00 H new ATOM 0 HD21 LEU A 27 39.438 2.787 4.621 1.00 0.00 H new ATOM 0 HD22 LEU A 27 40.593 2.983 5.961 1.00 0.00 H new ATOM 0 HD23 LEU A 27 39.008 3.789 6.028 1.00 0.00 H new ATOM 428 N GLY A 28 39.640 8.514 5.068 1.00 0.00 N ATOM 429 CA GLY A 28 38.620 9.301 4.403 1.00 0.00 C ATOM 430 C GLY A 28 39.225 10.471 3.658 1.00 0.00 C ATOM 431 O GLY A 28 38.699 10.913 2.633 1.00 0.00 O ATOM 0 H GLY A 28 39.652 8.598 6.084 1.00 0.00 H new ATOM 0 HA2 GLY A 28 38.068 8.670 3.706 1.00 0.00 H new ATOM 0 HA3 GLY A 28 37.903 9.667 5.138 1.00 0.00 H new ATOM 435 N ALA A 29 40.346 10.960 4.169 1.00 0.00 N ATOM 436 CA ALA A 29 41.053 12.071 3.560 1.00 0.00 C ATOM 437 C ALA A 29 41.625 11.672 2.205 1.00 0.00 C ATOM 438 O ALA A 29 41.397 12.348 1.197 1.00 0.00 O ATOM 439 CB ALA A 29 42.160 12.559 4.481 1.00 0.00 C ATOM 0 H ALA A 29 40.787 10.598 5.014 1.00 0.00 H new ATOM 0 HA ALA A 29 40.344 12.884 3.403 1.00 0.00 H new ATOM 0 HB1 ALA A 29 42.682 13.393 4.012 1.00 0.00 H new ATOM 0 HB2 ALA A 29 41.728 12.887 5.427 1.00 0.00 H new ATOM 0 HB3 ALA A 29 42.864 11.747 4.666 1.00 0.00 H new ATOM 445 N ILE A 30 42.348 10.557 2.176 1.00 0.00 N ATOM 446 CA ILE A 30 42.956 10.084 0.940 1.00 0.00 C ATOM 447 C ILE A 30 41.900 9.620 -0.057 1.00 0.00 C ATOM 448 O ILE A 30 42.117 9.667 -1.261 1.00 0.00 O ATOM 449 CB ILE A 30 43.980 8.950 1.181 1.00 0.00 C ATOM 450 CG1 ILE A 30 43.311 7.742 1.844 1.00 0.00 C ATOM 451 CG2 ILE A 30 45.140 9.459 2.028 1.00 0.00 C ATOM 452 CD1 ILE A 30 44.224 6.549 2.006 1.00 0.00 C ATOM 0 H ILE A 30 42.526 9.968 2.990 1.00 0.00 H new ATOM 0 HA ILE A 30 43.492 10.936 0.521 1.00 0.00 H new ATOM 0 HB ILE A 30 44.371 8.627 0.216 1.00 0.00 H new ATOM 0 HG12 ILE A 30 42.939 8.038 2.825 1.00 0.00 H new ATOM 0 HG13 ILE A 30 42.446 7.447 1.250 1.00 0.00 H new ATOM 0 HG21 ILE A 30 45.854 8.651 2.190 1.00 0.00 H new ATOM 0 HG22 ILE A 30 45.634 10.282 1.511 1.00 0.00 H new ATOM 0 HG23 ILE A 30 44.763 9.809 2.989 1.00 0.00 H new ATOM 0 HD11 ILE A 30 43.678 5.735 2.483 1.00 0.00 H new ATOM 0 HD12 ILE A 30 44.577 6.225 1.027 1.00 0.00 H new ATOM 0 HD13 ILE A 30 45.077 6.825 2.626 1.00 0.00 H new ATOM 464 N SER A 31 40.750 9.193 0.446 1.00 0.00 N ATOM 465 CA SER A 31 39.665 8.762 -0.419 1.00 0.00 C ATOM 466 C SER A 31 39.097 9.944 -1.200 1.00 0.00 C ATOM 467 O SER A 31 38.606 9.787 -2.312 1.00 0.00 O ATOM 468 CB SER A 31 38.561 8.085 0.395 1.00 0.00 C ATOM 469 OG SER A 31 39.039 6.903 1.020 1.00 0.00 O ATOM 0 H SER A 31 40.546 9.137 1.444 1.00 0.00 H new ATOM 0 HA SER A 31 40.065 8.038 -1.129 1.00 0.00 H new ATOM 0 HB2 SER A 31 38.188 8.775 1.152 1.00 0.00 H new ATOM 0 HB3 SER A 31 37.722 7.842 -0.256 1.00 0.00 H new ATOM 0 HG SER A 31 39.509 7.138 1.847 1.00 0.00 H new ATOM 475 N LYS A 32 39.188 11.126 -0.619 1.00 0.00 N ATOM 476 CA LYS A 32 38.674 12.325 -1.254 1.00 0.00 C ATOM 477 C LYS A 32 39.738 12.988 -2.134 1.00 0.00 C ATOM 478 O LYS A 32 39.462 13.388 -3.266 1.00 0.00 O ATOM 479 CB LYS A 32 38.181 13.312 -0.190 1.00 0.00 C ATOM 480 CG LYS A 32 37.625 14.607 -0.758 1.00 0.00 C ATOM 481 CD LYS A 32 37.176 15.550 0.345 1.00 0.00 C ATOM 482 CE LYS A 32 36.655 16.853 -0.227 1.00 0.00 C ATOM 483 NZ LYS A 32 36.203 17.787 0.832 1.00 0.00 N ATOM 0 H LYS A 32 39.614 11.281 0.294 1.00 0.00 H new ATOM 0 HA LYS A 32 37.839 12.038 -1.894 1.00 0.00 H new ATOM 0 HB2 LYS A 32 37.409 12.829 0.409 1.00 0.00 H new ATOM 0 HB3 LYS A 32 39.006 13.547 0.483 1.00 0.00 H new ATOM 0 HG2 LYS A 32 38.386 15.094 -1.368 1.00 0.00 H new ATOM 0 HG3 LYS A 32 36.783 14.386 -1.415 1.00 0.00 H new ATOM 0 HD2 LYS A 32 36.397 15.073 0.940 1.00 0.00 H new ATOM 0 HD3 LYS A 32 38.011 15.752 1.016 1.00 0.00 H new ATOM 0 HE2 LYS A 32 37.438 17.328 -0.818 1.00 0.00 H new ATOM 0 HE3 LYS A 32 35.826 16.645 -0.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 35.855 18.664 0.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 35.437 17.346 1.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 36.999 18.007 1.464 1.00 0.00 H new ATOM 497 N ARG A 33 40.952 13.087 -1.614 1.00 0.00 N ATOM 498 CA ARG A 33 42.035 13.767 -2.322 1.00 0.00 C ATOM 499 C ARG A 33 42.680 12.883 -3.387 1.00 0.00 C ATOM 500 O ARG A 33 42.933 13.334 -4.500 1.00 0.00 O ATOM 501 CB ARG A 33 43.087 14.271 -1.331 1.00 0.00 C ATOM 502 CG ARG A 33 42.519 15.197 -0.263 1.00 0.00 C ATOM 503 CD ARG A 33 41.840 16.407 -0.882 1.00 0.00 C ATOM 504 NE ARG A 33 41.134 17.212 0.112 1.00 0.00 N ATOM 505 CZ ARG A 33 40.442 18.315 -0.169 1.00 0.00 C ATOM 506 NH1 ARG A 33 40.366 18.757 -1.418 1.00 0.00 N ATOM 507 NH2 ARG A 33 39.815 18.965 0.795 1.00 0.00 N ATOM 0 H ARG A 33 41.216 12.707 -0.705 1.00 0.00 H new ATOM 0 HA ARG A 33 41.595 14.619 -2.840 1.00 0.00 H new ATOM 0 HB2 ARG A 33 43.558 13.416 -0.846 1.00 0.00 H new ATOM 0 HB3 ARG A 33 43.869 14.797 -1.879 1.00 0.00 H new ATOM 0 HG2 ARG A 33 41.803 14.651 0.351 1.00 0.00 H new ATOM 0 HG3 ARG A 33 43.320 15.526 0.399 1.00 0.00 H new ATOM 0 HD2 ARG A 33 42.586 17.024 -1.383 1.00 0.00 H new ATOM 0 HD3 ARG A 33 41.136 16.076 -1.645 1.00 0.00 H new ATOM 0 HE ARG A 33 41.174 16.909 1.085 1.00 0.00 H new ATOM 0 HH11 ARG A 33 40.839 18.252 -2.167 1.00 0.00 H new ATOM 0 HH12 ARG A 33 39.835 19.602 -1.629 1.00 0.00 H new ATOM 0 HH21 ARG A 33 39.861 18.622 1.755 1.00 0.00 H new ATOM 0 HH22 ARG A 33 39.285 19.810 0.580 1.00 0.00 H new ATOM 521 N LEU A 34 42.945 11.633 -3.051 1.00 0.00 N ATOM 522 CA LEU A 34 43.567 10.717 -4.001 1.00 0.00 C ATOM 523 C LEU A 34 42.512 9.915 -4.740 1.00 0.00 C ATOM 524 O LEU A 34 42.753 9.427 -5.845 1.00 0.00 O ATOM 525 CB LEU A 34 44.563 9.765 -3.304 1.00 0.00 C ATOM 526 CG LEU A 34 45.887 10.382 -2.806 1.00 0.00 C ATOM 527 CD1 LEU A 34 46.589 11.144 -3.919 1.00 0.00 C ATOM 528 CD2 LEU A 34 45.663 11.276 -1.592 1.00 0.00 C ATOM 0 H LEU A 34 42.743 11.228 -2.137 1.00 0.00 H new ATOM 0 HA LEU A 34 44.123 11.320 -4.719 1.00 0.00 H new ATOM 0 HB2 LEU A 34 44.058 9.311 -2.451 1.00 0.00 H new ATOM 0 HB3 LEU A 34 44.804 8.959 -3.997 1.00 0.00 H new ATOM 0 HG LEU A 34 46.535 9.561 -2.498 1.00 0.00 H new ATOM 0 HD11 LEU A 34 47.519 11.568 -3.539 1.00 0.00 H new ATOM 0 HD12 LEU A 34 46.809 10.464 -4.742 1.00 0.00 H new ATOM 0 HD13 LEU A 34 45.943 11.947 -4.274 1.00 0.00 H new ATOM 0 HD21 LEU A 34 46.616 11.694 -1.267 1.00 0.00 H new ATOM 0 HD22 LEU A 34 44.983 12.086 -1.857 1.00 0.00 H new ATOM 0 HD23 LEU A 34 45.230 10.689 -0.782 1.00 0.00 H new ATOM 540 N LYS A 35 41.337 9.786 -4.116 1.00 0.00 N ATOM 541 CA LYS A 35 40.218 9.049 -4.692 1.00 0.00 C ATOM 542 C LYS A 35 40.605 7.614 -5.001 1.00 0.00 C ATOM 543 O LYS A 35 40.729 7.225 -6.163 1.00 0.00 O ATOM 544 CB LYS A 35 39.679 9.753 -5.942 1.00 0.00 C ATOM 545 CG LYS A 35 39.071 11.114 -5.659 1.00 0.00 C ATOM 546 CD LYS A 35 38.656 11.812 -6.939 1.00 0.00 C ATOM 547 CE LYS A 35 37.937 13.121 -6.653 1.00 0.00 C ATOM 548 NZ LYS A 35 38.763 14.054 -5.850 1.00 0.00 N ATOM 0 H LYS A 35 41.139 10.190 -3.200 1.00 0.00 H new ATOM 0 HA LYS A 35 39.420 9.026 -3.949 1.00 0.00 H new ATOM 0 HB2 LYS A 35 40.490 9.869 -6.661 1.00 0.00 H new ATOM 0 HB3 LYS A 35 38.926 9.118 -6.410 1.00 0.00 H new ATOM 0 HG2 LYS A 35 38.204 10.999 -5.008 1.00 0.00 H new ATOM 0 HG3 LYS A 35 39.792 11.732 -5.123 1.00 0.00 H new ATOM 0 HD2 LYS A 35 39.537 12.006 -7.551 1.00 0.00 H new ATOM 0 HD3 LYS A 35 38.004 11.157 -7.517 1.00 0.00 H new ATOM 0 HE2 LYS A 35 37.667 13.598 -7.595 1.00 0.00 H new ATOM 0 HE3 LYS A 35 37.008 12.914 -6.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 38.341 15.004 -5.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 38.802 13.723 -4.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 39.726 14.090 -6.241 1.00 0.00 H new ATOM 562 N VAL A 36 40.823 6.839 -3.959 1.00 0.00 N ATOM 563 CA VAL A 36 41.187 5.450 -4.118 1.00 0.00 C ATOM 564 C VAL A 36 39.957 4.597 -4.431 1.00 0.00 C ATOM 565 O VAL A 36 38.923 4.708 -3.765 1.00 0.00 O ATOM 566 CB VAL A 36 41.920 4.893 -2.866 1.00 0.00 C ATOM 567 CG1 VAL A 36 43.281 5.556 -2.712 1.00 0.00 C ATOM 568 CG2 VAL A 36 41.087 5.096 -1.604 1.00 0.00 C ATOM 0 H VAL A 36 40.754 7.151 -2.990 1.00 0.00 H new ATOM 0 HA VAL A 36 41.878 5.397 -4.959 1.00 0.00 H new ATOM 0 HB VAL A 36 42.062 3.822 -3.008 1.00 0.00 H new ATOM 0 HG11 VAL A 36 43.783 5.156 -1.831 1.00 0.00 H new ATOM 0 HG12 VAL A 36 43.886 5.355 -3.596 1.00 0.00 H new ATOM 0 HG13 VAL A 36 43.151 6.632 -2.598 1.00 0.00 H new ATOM 0 HG21 VAL A 36 41.625 4.697 -0.745 1.00 0.00 H new ATOM 0 HG22 VAL A 36 40.905 6.160 -1.455 1.00 0.00 H new ATOM 0 HG23 VAL A 36 40.135 4.576 -1.709 1.00 0.00 H new ATOM 578 N PRO A 37 40.041 3.761 -5.475 1.00 0.00 N ATOM 579 CA PRO A 37 38.945 2.882 -5.864 1.00 0.00 C ATOM 580 C PRO A 37 38.630 1.860 -4.778 1.00 0.00 C ATOM 581 O PRO A 37 39.497 1.076 -4.376 1.00 0.00 O ATOM 582 CB PRO A 37 39.455 2.188 -7.134 1.00 0.00 C ATOM 583 CG PRO A 37 40.937 2.353 -7.103 1.00 0.00 C ATOM 584 CD PRO A 37 41.209 3.624 -6.358 1.00 0.00 C ATOM 0 HA PRO A 37 38.017 3.432 -6.024 1.00 0.00 H new ATOM 0 HB2 PRO A 37 39.177 1.134 -7.146 1.00 0.00 H new ATOM 0 HB3 PRO A 37 39.027 2.641 -8.029 1.00 0.00 H new ATOM 0 HG2 PRO A 37 41.411 1.505 -6.609 1.00 0.00 H new ATOM 0 HG3 PRO A 37 41.343 2.401 -8.113 1.00 0.00 H new ATOM 0 HD2 PRO A 37 42.137 3.565 -5.790 1.00 0.00 H new ATOM 0 HD3 PRO A 37 41.303 4.474 -7.034 1.00 0.00 H new ATOM 592 N ARG A 38 37.387 1.868 -4.312 1.00 0.00 N ATOM 593 CA ARG A 38 36.948 0.972 -3.239 1.00 0.00 C ATOM 594 C ARG A 38 37.149 -0.489 -3.609 1.00 0.00 C ATOM 595 O ARG A 38 37.451 -1.315 -2.750 1.00 0.00 O ATOM 596 CB ARG A 38 35.482 1.225 -2.860 1.00 0.00 C ATOM 597 CG ARG A 38 35.252 2.466 -1.997 1.00 0.00 C ATOM 598 CD ARG A 38 35.588 3.748 -2.740 1.00 0.00 C ATOM 599 NE ARG A 38 35.339 4.932 -1.925 1.00 0.00 N ATOM 600 CZ ARG A 38 35.325 6.180 -2.394 1.00 0.00 C ATOM 601 NH1 ARG A 38 35.604 6.420 -3.674 1.00 0.00 N ATOM 602 NH2 ARG A 38 35.045 7.192 -1.578 1.00 0.00 N ATOM 0 H ARG A 38 36.657 2.489 -4.661 1.00 0.00 H new ATOM 0 HA ARG A 38 37.571 1.192 -2.372 1.00 0.00 H new ATOM 0 HB2 ARG A 38 34.896 1.320 -3.774 1.00 0.00 H new ATOM 0 HB3 ARG A 38 35.103 0.353 -2.327 1.00 0.00 H new ATOM 0 HG2 ARG A 38 34.211 2.496 -1.676 1.00 0.00 H new ATOM 0 HG3 ARG A 38 35.862 2.399 -1.096 1.00 0.00 H new ATOM 0 HD2 ARG A 38 36.635 3.729 -3.041 1.00 0.00 H new ATOM 0 HD3 ARG A 38 34.995 3.804 -3.653 1.00 0.00 H new ATOM 0 HE ARG A 38 35.164 4.796 -0.929 1.00 0.00 H new ATOM 0 HH11 ARG A 38 35.830 5.647 -4.300 1.00 0.00 H new ATOM 0 HH12 ARG A 38 35.592 7.377 -4.028 1.00 0.00 H new ATOM 0 HH21 ARG A 38 34.841 7.013 -0.595 1.00 0.00 H new ATOM 0 HH22 ARG A 38 35.034 8.147 -1.935 1.00 0.00 H new ATOM 616 N SER A 39 36.994 -0.800 -4.890 1.00 0.00 N ATOM 617 CA SER A 39 37.198 -2.155 -5.374 1.00 0.00 C ATOM 618 C SER A 39 38.625 -2.620 -5.079 1.00 0.00 C ATOM 619 O SER A 39 38.845 -3.766 -4.693 1.00 0.00 O ATOM 620 CB SER A 39 36.914 -2.226 -6.871 1.00 0.00 C ATOM 621 OG SER A 39 35.628 -1.697 -7.169 1.00 0.00 O ATOM 0 H SER A 39 36.727 -0.130 -5.611 1.00 0.00 H new ATOM 0 HA SER A 39 36.507 -2.818 -4.855 1.00 0.00 H new ATOM 0 HB2 SER A 39 37.676 -1.669 -7.417 1.00 0.00 H new ATOM 0 HB3 SER A 39 36.973 -3.261 -7.208 1.00 0.00 H new ATOM 0 HG SER A 39 35.468 -1.751 -8.134 1.00 0.00 H new ATOM 627 N SER A 40 39.582 -1.714 -5.235 1.00 0.00 N ATOM 628 CA SER A 40 40.971 -2.024 -4.970 1.00 0.00 C ATOM 629 C SER A 40 41.236 -2.039 -3.467 1.00 0.00 C ATOM 630 O SER A 40 42.054 -2.819 -2.979 1.00 0.00 O ATOM 631 CB SER A 40 41.880 -1.011 -5.664 1.00 0.00 C ATOM 632 OG SER A 40 41.587 -0.941 -7.054 1.00 0.00 O ATOM 0 H SER A 40 39.415 -0.757 -5.545 1.00 0.00 H new ATOM 0 HA SER A 40 41.189 -3.015 -5.367 1.00 0.00 H new ATOM 0 HB2 SER A 40 41.751 -0.028 -5.210 1.00 0.00 H new ATOM 0 HB3 SER A 40 42.923 -1.293 -5.521 1.00 0.00 H new ATOM 0 HG SER A 40 42.276 -0.411 -7.507 1.00 0.00 H new ATOM 638 N VAL A 41 40.525 -1.180 -2.738 1.00 0.00 N ATOM 639 CA VAL A 41 40.657 -1.111 -1.288 1.00 0.00 C ATOM 640 C VAL A 41 40.303 -2.454 -0.660 1.00 0.00 C ATOM 641 O VAL A 41 41.045 -2.976 0.166 1.00 0.00 O ATOM 642 CB VAL A 41 39.757 -0.001 -0.682 1.00 0.00 C ATOM 643 CG1 VAL A 41 39.863 0.017 0.838 1.00 0.00 C ATOM 644 CG2 VAL A 41 40.126 1.359 -1.252 1.00 0.00 C ATOM 0 H VAL A 41 39.851 -0.522 -3.131 1.00 0.00 H new ATOM 0 HA VAL A 41 41.696 -0.866 -1.067 1.00 0.00 H new ATOM 0 HB VAL A 41 38.724 -0.223 -0.951 1.00 0.00 H new ATOM 0 HG11 VAL A 41 39.223 0.803 1.238 1.00 0.00 H new ATOM 0 HG12 VAL A 41 39.546 -0.947 1.236 1.00 0.00 H new ATOM 0 HG13 VAL A 41 40.896 0.207 1.128 1.00 0.00 H new ATOM 0 HG21 VAL A 41 39.484 2.123 -0.815 1.00 0.00 H new ATOM 0 HG22 VAL A 41 41.167 1.582 -1.017 1.00 0.00 H new ATOM 0 HG23 VAL A 41 39.992 1.349 -2.334 1.00 0.00 H new ATOM 654 N GLN A 42 39.184 -3.022 -1.089 1.00 0.00 N ATOM 655 CA GLN A 42 38.734 -4.313 -0.580 1.00 0.00 C ATOM 656 C GLN A 42 39.748 -5.414 -0.902 1.00 0.00 C ATOM 657 O GLN A 42 39.869 -6.400 -0.175 1.00 0.00 O ATOM 658 CB GLN A 42 37.364 -4.662 -1.153 1.00 0.00 C ATOM 659 CG GLN A 42 36.279 -3.668 -0.779 1.00 0.00 C ATOM 660 CD GLN A 42 34.938 -4.013 -1.383 1.00 0.00 C ATOM 661 OE1 GLN A 42 34.615 -3.586 -2.487 1.00 0.00 O ATOM 662 NE2 GLN A 42 34.148 -4.783 -0.665 1.00 0.00 N ATOM 0 H GLN A 42 38.569 -2.609 -1.790 1.00 0.00 H new ATOM 0 HA GLN A 42 38.650 -4.240 0.504 1.00 0.00 H new ATOM 0 HB2 GLN A 42 37.437 -4.717 -2.239 1.00 0.00 H new ATOM 0 HB3 GLN A 42 37.074 -5.653 -0.803 1.00 0.00 H new ATOM 0 HG2 GLN A 42 36.185 -3.630 0.306 1.00 0.00 H new ATOM 0 HG3 GLN A 42 36.576 -2.672 -1.108 1.00 0.00 H new ATOM 0 HE21 GLN A 42 34.454 -5.117 0.249 1.00 0.00 H new ATOM 0 HE22 GLN A 42 33.229 -5.046 -1.022 1.00 0.00 H new ATOM 671 N THR A 43 40.483 -5.229 -1.981 1.00 0.00 N ATOM 672 CA THR A 43 41.498 -6.179 -2.376 1.00 0.00 C ATOM 673 C THR A 43 42.726 -6.074 -1.460 1.00 0.00 C ATOM 674 O THR A 43 43.240 -7.089 -0.970 1.00 0.00 O ATOM 675 CB THR A 43 41.929 -5.949 -3.840 1.00 0.00 C ATOM 676 OG1 THR A 43 40.770 -5.934 -4.688 1.00 0.00 O ATOM 677 CG2 THR A 43 42.878 -7.044 -4.304 1.00 0.00 C ATOM 0 H THR A 43 40.393 -4.424 -2.601 1.00 0.00 H new ATOM 0 HA THR A 43 41.068 -7.177 -2.286 1.00 0.00 H new ATOM 0 HB THR A 43 42.445 -4.991 -3.899 1.00 0.00 H new ATOM 0 HG1 THR A 43 40.258 -5.114 -4.528 1.00 0.00 H new ATOM 0 HG21 THR A 43 43.168 -6.860 -5.339 1.00 0.00 H new ATOM 0 HG22 THR A 43 43.767 -7.046 -3.673 1.00 0.00 H new ATOM 0 HG23 THR A 43 42.380 -8.011 -4.233 1.00 0.00 H new ATOM 685 N ILE A 44 43.176 -4.844 -1.207 1.00 0.00 N ATOM 686 CA ILE A 44 44.369 -4.631 -0.397 1.00 0.00 C ATOM 687 C ILE A 44 44.121 -4.866 1.095 1.00 0.00 C ATOM 688 O ILE A 44 45.046 -5.230 1.824 1.00 0.00 O ATOM 689 CB ILE A 44 45.031 -3.235 -0.645 1.00 0.00 C ATOM 690 CG1 ILE A 44 44.062 -2.072 -0.374 1.00 0.00 C ATOM 691 CG2 ILE A 44 45.573 -3.153 -2.064 1.00 0.00 C ATOM 692 CD1 ILE A 44 44.016 -1.623 1.074 1.00 0.00 C ATOM 0 H ILE A 44 42.735 -3.990 -1.549 1.00 0.00 H new ATOM 0 HA ILE A 44 45.080 -5.387 -0.730 1.00 0.00 H new ATOM 0 HB ILE A 44 45.855 -3.138 0.062 1.00 0.00 H new ATOM 0 HG12 ILE A 44 44.348 -1.224 -0.996 1.00 0.00 H new ATOM 0 HG13 ILE A 44 43.060 -2.370 -0.682 1.00 0.00 H new ATOM 0 HG21 ILE A 44 46.031 -2.177 -2.223 1.00 0.00 H new ATOM 0 HG22 ILE A 44 46.320 -3.933 -2.214 1.00 0.00 H new ATOM 0 HG23 ILE A 44 44.757 -3.291 -2.774 1.00 0.00 H new ATOM 0 HD11 ILE A 44 43.309 -0.800 1.177 1.00 0.00 H new ATOM 0 HD12 ILE A 44 43.699 -2.455 1.703 1.00 0.00 H new ATOM 0 HD13 ILE A 44 45.007 -1.291 1.384 1.00 0.00 H new ATOM 704 N VAL A 45 42.878 -4.678 1.553 1.00 0.00 N ATOM 705 CA VAL A 45 42.563 -4.924 2.962 1.00 0.00 C ATOM 706 C VAL A 45 42.679 -6.404 3.286 1.00 0.00 C ATOM 707 O VAL A 45 43.182 -6.780 4.342 1.00 0.00 O ATOM 708 CB VAL A 45 41.165 -4.392 3.389 1.00 0.00 C ATOM 709 CG1 VAL A 45 41.101 -2.885 3.271 1.00 0.00 C ATOM 710 CG2 VAL A 45 40.052 -5.038 2.588 1.00 0.00 C ATOM 0 H VAL A 45 42.092 -4.364 0.984 1.00 0.00 H new ATOM 0 HA VAL A 45 43.299 -4.362 3.537 1.00 0.00 H new ATOM 0 HB VAL A 45 41.020 -4.663 4.435 1.00 0.00 H new ATOM 0 HG11 VAL A 45 40.114 -2.538 3.575 1.00 0.00 H new ATOM 0 HG12 VAL A 45 41.858 -2.437 3.915 1.00 0.00 H new ATOM 0 HG13 VAL A 45 41.286 -2.593 2.237 1.00 0.00 H new ATOM 0 HG21 VAL A 45 39.091 -4.641 2.915 1.00 0.00 H new ATOM 0 HG22 VAL A 45 40.193 -4.821 1.529 1.00 0.00 H new ATOM 0 HG23 VAL A 45 40.071 -6.117 2.743 1.00 0.00 H new ATOM 720 N ARG A 46 42.237 -7.247 2.357 1.00 0.00 N ATOM 721 CA ARG A 46 42.351 -8.683 2.528 1.00 0.00 C ATOM 722 C ARG A 46 43.803 -9.088 2.368 1.00 0.00 C ATOM 723 O ARG A 46 44.275 -10.037 2.995 1.00 0.00 O ATOM 724 CB ARG A 46 41.498 -9.425 1.493 1.00 0.00 C ATOM 725 CG ARG A 46 40.027 -9.046 1.497 1.00 0.00 C ATOM 726 CD ARG A 46 39.381 -9.302 2.845 1.00 0.00 C ATOM 727 NE ARG A 46 37.958 -8.976 2.825 1.00 0.00 N ATOM 728 CZ ARG A 46 37.204 -8.813 3.911 1.00 0.00 C ATOM 729 NH1 ARG A 46 37.736 -8.916 5.121 1.00 0.00 N ATOM 730 NH2 ARG A 46 35.916 -8.540 3.782 1.00 0.00 N ATOM 0 H ARG A 46 41.799 -6.957 1.483 1.00 0.00 H new ATOM 0 HA ARG A 46 41.994 -8.947 3.523 1.00 0.00 H new ATOM 0 HB2 ARG A 46 41.906 -9.234 0.501 1.00 0.00 H new ATOM 0 HB3 ARG A 46 41.584 -10.497 1.672 1.00 0.00 H new ATOM 0 HG2 ARG A 46 39.923 -7.992 1.239 1.00 0.00 H new ATOM 0 HG3 ARG A 46 39.503 -9.616 0.729 1.00 0.00 H new ATOM 0 HD2 ARG A 46 39.512 -10.349 3.120 1.00 0.00 H new ATOM 0 HD3 ARG A 46 39.881 -8.707 3.609 1.00 0.00 H new ATOM 0 HE ARG A 46 37.510 -8.865 1.916 1.00 0.00 H new ATOM 0 HH11 ARG A 46 38.730 -9.121 5.225 1.00 0.00 H new ATOM 0 HH12 ARG A 46 37.152 -8.790 5.947 1.00 0.00 H new ATOM 0 HH21 ARG A 46 35.503 -8.455 2.853 1.00 0.00 H new ATOM 0 HH22 ARG A 46 35.336 -8.415 4.611 1.00 0.00 H new ATOM 744 N LYS A 47 44.507 -8.329 1.537 1.00 0.00 N ATOM 745 CA LYS A 47 45.900 -8.582 1.227 1.00 0.00 C ATOM 746 C LYS A 47 46.788 -8.409 2.451 1.00 0.00 C ATOM 747 O LYS A 47 47.417 -9.364 2.897 1.00 0.00 O ATOM 748 CB LYS A 47 46.368 -7.651 0.101 1.00 0.00 C ATOM 749 CG LYS A 47 47.804 -7.877 -0.348 1.00 0.00 C ATOM 750 CD LYS A 47 47.983 -9.249 -0.974 1.00 0.00 C ATOM 751 CE LYS A 47 49.412 -9.458 -1.435 1.00 0.00 C ATOM 752 NZ LYS A 47 49.597 -10.778 -2.076 1.00 0.00 N ATOM 0 H LYS A 47 44.120 -7.516 1.058 1.00 0.00 H new ATOM 0 HA LYS A 47 45.984 -9.618 0.898 1.00 0.00 H new ATOM 0 HB2 LYS A 47 45.708 -7.779 -0.757 1.00 0.00 H new ATOM 0 HB3 LYS A 47 46.263 -6.618 0.433 1.00 0.00 H new ATOM 0 HG2 LYS A 47 48.086 -7.108 -1.067 1.00 0.00 H new ATOM 0 HG3 LYS A 47 48.473 -7.776 0.506 1.00 0.00 H new ATOM 0 HD2 LYS A 47 47.715 -10.019 -0.251 1.00 0.00 H new ATOM 0 HD3 LYS A 47 47.305 -9.357 -1.821 1.00 0.00 H new ATOM 0 HE2 LYS A 47 49.685 -8.671 -2.138 1.00 0.00 H new ATOM 0 HE3 LYS A 47 50.085 -9.371 -0.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 50.587 -10.882 -2.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 49.361 -11.530 -1.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 48.974 -10.852 -2.905 1.00 0.00 H new ATOM 766 N TYR A 48 46.822 -7.195 3.009 1.00 0.00 N ATOM 767 CA TYR A 48 47.710 -6.913 4.137 1.00 0.00 C ATOM 768 C TYR A 48 47.326 -7.729 5.368 1.00 0.00 C ATOM 769 O TYR A 48 48.186 -8.103 6.168 1.00 0.00 O ATOM 770 CB TYR A 48 47.769 -5.393 4.466 1.00 0.00 C ATOM 771 CG TYR A 48 46.633 -4.847 5.333 1.00 0.00 C ATOM 772 CD1 TYR A 48 46.672 -4.971 6.721 1.00 0.00 C ATOM 773 CD2 TYR A 48 45.542 -4.193 4.770 1.00 0.00 C ATOM 774 CE1 TYR A 48 45.661 -4.467 7.514 1.00 0.00 C ATOM 775 CE2 TYR A 48 44.528 -3.687 5.562 1.00 0.00 C ATOM 776 CZ TYR A 48 44.593 -3.828 6.931 1.00 0.00 C ATOM 777 OH TYR A 48 43.584 -3.325 7.720 1.00 0.00 O ATOM 0 H TYR A 48 46.254 -6.405 2.703 1.00 0.00 H new ATOM 0 HA TYR A 48 48.712 -7.217 3.835 1.00 0.00 H new ATOM 0 HB2 TYR A 48 48.714 -5.187 4.969 1.00 0.00 H new ATOM 0 HB3 TYR A 48 47.781 -4.839 3.527 1.00 0.00 H new ATOM 0 HD1 TYR A 48 47.509 -5.471 7.185 1.00 0.00 H new ATOM 0 HD2 TYR A 48 45.486 -4.079 3.698 1.00 0.00 H new ATOM 0 HE1 TYR A 48 45.709 -4.574 8.588 1.00 0.00 H new ATOM 0 HE2 TYR A 48 43.687 -3.183 5.109 1.00 0.00 H new ATOM 0 HH TYR A 48 42.905 -2.903 7.153 1.00 0.00 H new ATOM 787 N LYS A 49 46.039 -8.019 5.506 1.00 0.00 N ATOM 788 CA LYS A 49 45.562 -8.783 6.640 1.00 0.00 C ATOM 789 C LYS A 49 46.014 -10.236 6.544 1.00 0.00 C ATOM 790 O LYS A 49 46.590 -10.776 7.489 1.00 0.00 O ATOM 791 CB LYS A 49 44.038 -8.718 6.737 1.00 0.00 C ATOM 792 CG LYS A 49 43.477 -9.443 7.950 1.00 0.00 C ATOM 793 CD LYS A 49 41.963 -9.485 7.923 1.00 0.00 C ATOM 794 CE LYS A 49 41.418 -10.259 9.110 1.00 0.00 C ATOM 795 NZ LYS A 49 39.954 -10.466 9.014 1.00 0.00 N ATOM 0 H LYS A 49 45.313 -7.736 4.848 1.00 0.00 H new ATOM 0 HA LYS A 49 45.989 -8.342 7.541 1.00 0.00 H new ATOM 0 HB2 LYS A 49 43.728 -7.674 6.772 1.00 0.00 H new ATOM 0 HB3 LYS A 49 43.605 -9.149 5.834 1.00 0.00 H new ATOM 0 HG2 LYS A 49 43.869 -10.459 7.981 1.00 0.00 H new ATOM 0 HG3 LYS A 49 43.812 -8.944 8.860 1.00 0.00 H new ATOM 0 HD2 LYS A 49 41.567 -8.469 7.934 1.00 0.00 H new ATOM 0 HD3 LYS A 49 41.625 -9.949 6.996 1.00 0.00 H new ATOM 0 HE2 LYS A 49 41.917 -11.226 9.172 1.00 0.00 H new ATOM 0 HE3 LYS A 49 41.648 -9.721 10.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 39.623 -10.998 9.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 39.474 -9.544 8.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 39.735 -11.002 8.150 1.00 0.00 H new ATOM 809 N HIS A 50 45.772 -10.858 5.395 1.00 0.00 N ATOM 810 CA HIS A 50 46.121 -12.262 5.205 1.00 0.00 C ATOM 811 C HIS A 50 47.629 -12.439 5.105 1.00 0.00 C ATOM 812 O HIS A 50 48.179 -13.432 5.583 1.00 0.00 O ATOM 813 CB HIS A 50 45.435 -12.832 3.961 1.00 0.00 C ATOM 814 CG HIS A 50 45.491 -14.328 3.880 1.00 0.00 C ATOM 815 ND1 HIS A 50 46.251 -15.008 2.954 1.00 0.00 N ATOM 816 CD2 HIS A 50 44.865 -15.276 4.617 1.00 0.00 C ATOM 817 CE1 HIS A 50 46.095 -16.306 3.125 1.00 0.00 C ATOM 818 NE2 HIS A 50 45.259 -16.495 4.127 1.00 0.00 N ATOM 0 H HIS A 50 45.338 -10.415 4.585 1.00 0.00 H new ATOM 0 HA HIS A 50 45.767 -12.813 6.076 1.00 0.00 H new ATOM 0 HB2 HIS A 50 44.392 -12.514 3.953 1.00 0.00 H new ATOM 0 HB3 HIS A 50 45.904 -12.410 3.072 1.00 0.00 H new ATOM 0 HD2 HIS A 50 44.183 -15.104 5.437 1.00 0.00 H new ATOM 0 HE1 HIS A 50 46.571 -17.082 2.544 1.00 0.00 H new ATOM 0 HE2 HIS A 50 44.954 -17.402 4.481 1.00 0.00 H new ATOM 826 N HIS A 51 48.299 -11.473 4.490 1.00 0.00 N ATOM 827 CA HIS A 51 49.747 -11.519 4.363 1.00 0.00 C ATOM 828 C HIS A 51 50.379 -11.431 5.743 1.00 0.00 C ATOM 829 O HIS A 51 51.382 -12.084 6.021 1.00 0.00 O ATOM 830 CB HIS A 51 50.251 -10.376 3.470 1.00 0.00 C ATOM 831 CG HIS A 51 51.701 -10.484 3.097 1.00 0.00 C ATOM 832 ND1 HIS A 51 52.130 -11.044 1.913 1.00 0.00 N ATOM 833 CD2 HIS A 51 52.821 -10.098 3.754 1.00 0.00 C ATOM 834 CE1 HIS A 51 53.445 -11.004 1.856 1.00 0.00 C ATOM 835 NE2 HIS A 51 53.892 -10.432 2.960 1.00 0.00 N ATOM 0 H HIS A 51 47.863 -10.651 4.073 1.00 0.00 H new ATOM 0 HA HIS A 51 50.032 -12.462 3.896 1.00 0.00 H new ATOM 0 HB2 HIS A 51 49.653 -10.351 2.559 1.00 0.00 H new ATOM 0 HB3 HIS A 51 50.089 -9.429 3.984 1.00 0.00 H new ATOM 0 HD2 HIS A 51 52.864 -9.618 4.720 1.00 0.00 H new ATOM 0 HE1 HIS A 51 54.054 -11.375 1.045 1.00 0.00 H new ATOM 0 HE2 HIS A 51 54.873 -10.265 3.186 1.00 0.00 H new ATOM 843 N GLY A 52 49.757 -10.637 6.611 1.00 0.00 N ATOM 844 CA GLY A 52 50.236 -10.485 7.968 1.00 0.00 C ATOM 845 C GLY A 52 49.976 -11.716 8.815 1.00 0.00 C ATOM 846 O GLY A 52 50.519 -11.852 9.907 1.00 0.00 O ATOM 0 H GLY A 52 48.922 -10.093 6.392 1.00 0.00 H new ATOM 0 HA2 GLY A 52 51.306 -10.278 7.952 1.00 0.00 H new ATOM 0 HA3 GLY A 52 49.752 -9.623 8.427 1.00 0.00 H new