USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=13 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= -0.897 X(o=-0.9,f=-0.62) USER MOD Single : A 15 LYS NZ :NH3+ 136:sc= -0.134 (180deg=-0.617) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HE2:sc= -0.571 K(o=-0.57,f=-1.9) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 68:sc= 0.229 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 30:sc= -1.23 USER MOD Single : A 31 SER OG : rot 180:sc= 0 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= -0.0405 USER MOD Single : A 42 GLN :FLIP amide:sc= -0.0104 F(o=-1.2,f=-0.01) USER MOD Single : A 43 THR OG1 : rot -86:sc= 1.32 USER MOD Single : A 47 LYS NZ :NH3+ 169:sc=-0.00707 (180deg=-0.11) USER MOD Single : A 48 TYR OH : rot -140:sc= -0.9 USER MOD Single : A 49 LYS NZ :NH3+ 159:sc= -0.112 (180deg=-0.525) USER MOD Single : A 50 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 HIS : no HD1:sc=-0.00928 X(o=-0.0093,f=-0.0093) USER MOD ----------------------------------------------------------------- ATOM 148 N GLN A 11 54.401 -0.134 -3.289 1.00 0.00 N ATOM 149 CA GLN A 11 54.773 -0.564 -1.944 1.00 0.00 C ATOM 150 C GLN A 11 54.507 0.535 -0.927 1.00 0.00 C ATOM 151 O GLN A 11 53.870 0.305 0.100 1.00 0.00 O ATOM 152 CB GLN A 11 56.262 -0.968 -1.886 1.00 0.00 C ATOM 153 CG GLN A 11 56.623 -2.263 -2.626 1.00 0.00 C ATOM 154 CD GLN A 11 56.434 -2.179 -4.131 1.00 0.00 C ATOM 155 OE1 GLN A 11 57.337 -1.767 -4.862 1.00 0.00 O ATOM 156 NE2 GLN A 11 55.273 -2.579 -4.603 1.00 0.00 N ATOM 0 HA GLN A 11 54.160 -1.431 -1.698 1.00 0.00 H new ATOM 0 HB2 GLN A 11 56.858 -0.155 -2.300 1.00 0.00 H new ATOM 0 HB3 GLN A 11 56.551 -1.074 -0.841 1.00 0.00 H new ATOM 0 HG2 GLN A 11 57.662 -2.516 -2.413 1.00 0.00 H new ATOM 0 HG3 GLN A 11 56.011 -3.076 -2.237 1.00 0.00 H new ATOM 0 HE21 GLN A 11 54.551 -2.913 -3.965 1.00 0.00 H new ATOM 0 HE22 GLN A 11 55.095 -2.555 -5.607 1.00 0.00 H new ATOM 165 N ASP A 12 54.976 1.729 -1.236 1.00 0.00 N ATOM 166 CA ASP A 12 54.842 2.875 -0.342 1.00 0.00 C ATOM 167 C ASP A 12 53.386 3.252 -0.149 1.00 0.00 C ATOM 168 O ASP A 12 52.967 3.586 0.956 1.00 0.00 O ATOM 169 CB ASP A 12 55.615 4.077 -0.885 1.00 0.00 C ATOM 170 CG ASP A 12 57.075 3.781 -1.113 1.00 0.00 C ATOM 171 OD1 ASP A 12 57.854 3.805 -0.143 1.00 0.00 O ATOM 172 OD2 ASP A 12 57.453 3.523 -2.271 1.00 0.00 O ATOM 0 H ASP A 12 55.460 1.937 -2.110 1.00 0.00 H new ATOM 0 HA ASP A 12 55.259 2.588 0.623 1.00 0.00 H new ATOM 0 HB2 ASP A 12 55.164 4.399 -1.824 1.00 0.00 H new ATOM 0 HB3 ASP A 12 55.523 4.908 -0.186 1.00 0.00 H new ATOM 177 N LEU A 13 52.615 3.189 -1.226 1.00 0.00 N ATOM 178 CA LEU A 13 51.204 3.540 -1.177 1.00 0.00 C ATOM 179 C LEU A 13 50.440 2.521 -0.342 1.00 0.00 C ATOM 180 O LEU A 13 49.613 2.887 0.494 1.00 0.00 O ATOM 181 CB LEU A 13 50.626 3.637 -2.609 1.00 0.00 C ATOM 182 CG LEU A 13 49.187 4.195 -2.758 1.00 0.00 C ATOM 183 CD1 LEU A 13 48.138 3.133 -2.449 1.00 0.00 C ATOM 184 CD2 LEU A 13 48.986 5.417 -1.869 1.00 0.00 C ATOM 0 H LEU A 13 52.945 2.897 -2.146 1.00 0.00 H new ATOM 0 HA LEU A 13 51.095 4.516 -0.704 1.00 0.00 H new ATOM 0 HB2 LEU A 13 51.294 4.263 -3.201 1.00 0.00 H new ATOM 0 HB3 LEU A 13 50.649 2.641 -3.050 1.00 0.00 H new ATOM 0 HG LEU A 13 49.060 4.496 -3.798 1.00 0.00 H new ATOM 0 HD11 LEU A 13 47.142 3.561 -2.564 1.00 0.00 H new ATOM 0 HD12 LEU A 13 48.255 2.295 -3.137 1.00 0.00 H new ATOM 0 HD13 LEU A 13 48.266 2.782 -1.425 1.00 0.00 H new ATOM 0 HD21 LEU A 13 47.970 5.792 -1.990 1.00 0.00 H new ATOM 0 HD22 LEU A 13 49.149 5.140 -0.827 1.00 0.00 H new ATOM 0 HD23 LEU A 13 49.695 6.194 -2.153 1.00 0.00 H new ATOM 196 N ARG A 14 50.734 1.248 -0.555 1.00 0.00 N ATOM 197 CA ARG A 14 50.073 0.185 0.179 1.00 0.00 C ATOM 198 C ARG A 14 50.397 0.252 1.663 1.00 0.00 C ATOM 199 O ARG A 14 49.522 0.072 2.497 1.00 0.00 O ATOM 200 CB ARG A 14 50.413 -1.185 -0.410 1.00 0.00 C ATOM 201 CG ARG A 14 49.771 -1.413 -1.769 1.00 0.00 C ATOM 202 CD ARG A 14 50.087 -2.786 -2.334 1.00 0.00 C ATOM 203 NE ARG A 14 49.322 -3.042 -3.555 1.00 0.00 N ATOM 204 CZ ARG A 14 49.204 -4.230 -4.145 1.00 0.00 C ATOM 205 NH1 ARG A 14 49.841 -5.281 -3.658 1.00 0.00 N ATOM 206 NH2 ARG A 14 48.445 -4.360 -5.226 1.00 0.00 N ATOM 0 H ARG A 14 51.427 0.927 -1.231 1.00 0.00 H new ATOM 0 HA ARG A 14 48.997 0.329 0.076 1.00 0.00 H new ATOM 0 HB2 ARG A 14 51.495 -1.278 -0.503 1.00 0.00 H new ATOM 0 HB3 ARG A 14 50.084 -1.964 0.278 1.00 0.00 H new ATOM 0 HG2 ARG A 14 48.691 -1.299 -1.681 1.00 0.00 H new ATOM 0 HG3 ARG A 14 50.117 -0.648 -2.464 1.00 0.00 H new ATOM 0 HD2 ARG A 14 51.153 -2.858 -2.547 1.00 0.00 H new ATOM 0 HD3 ARG A 14 49.858 -3.550 -1.591 1.00 0.00 H new ATOM 0 HE ARG A 14 48.843 -2.251 -3.986 1.00 0.00 H new ATOM 0 HH11 ARG A 14 50.425 -5.184 -2.828 1.00 0.00 H new ATOM 0 HH12 ARG A 14 49.748 -6.189 -4.113 1.00 0.00 H new ATOM 0 HH21 ARG A 14 47.953 -3.550 -5.604 1.00 0.00 H new ATOM 0 HH22 ARG A 14 48.354 -5.269 -5.679 1.00 0.00 H new ATOM 220 N LYS A 15 51.652 0.537 1.987 1.00 0.00 N ATOM 221 CA LYS A 15 52.062 0.686 3.383 1.00 0.00 C ATOM 222 C LYS A 15 51.442 1.945 3.980 1.00 0.00 C ATOM 223 O LYS A 15 51.193 2.023 5.182 1.00 0.00 O ATOM 224 CB LYS A 15 53.588 0.766 3.499 1.00 0.00 C ATOM 225 CG LYS A 15 54.326 -0.497 3.086 1.00 0.00 C ATOM 226 CD LYS A 15 54.036 -1.653 4.027 1.00 0.00 C ATOM 227 CE LYS A 15 54.941 -2.840 3.738 1.00 0.00 C ATOM 228 NZ LYS A 15 56.378 -2.488 3.890 1.00 0.00 N ATOM 0 H LYS A 15 52.402 0.670 1.308 1.00 0.00 H new ATOM 0 HA LYS A 15 51.714 -0.189 3.932 1.00 0.00 H new ATOM 0 HB2 LYS A 15 53.942 1.594 2.885 1.00 0.00 H new ATOM 0 HB3 LYS A 15 53.848 1.001 4.531 1.00 0.00 H new ATOM 0 HG2 LYS A 15 54.036 -0.772 2.072 1.00 0.00 H new ATOM 0 HG3 LYS A 15 55.398 -0.302 3.069 1.00 0.00 H new ATOM 0 HD2 LYS A 15 54.175 -1.329 5.058 1.00 0.00 H new ATOM 0 HD3 LYS A 15 52.993 -1.955 3.926 1.00 0.00 H new ATOM 0 HE2 LYS A 15 54.694 -3.659 4.414 1.00 0.00 H new ATOM 0 HE3 LYS A 15 54.759 -3.197 2.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 56.868 -3.245 4.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 56.810 -2.377 2.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 56.463 -1.596 4.417 1.00 0.00 H new ATOM 242 N LYS A 16 51.205 2.928 3.132 1.00 0.00 N ATOM 243 CA LYS A 16 50.605 4.173 3.557 1.00 0.00 C ATOM 244 C LYS A 16 49.136 3.972 3.908 1.00 0.00 C ATOM 245 O LYS A 16 48.717 4.257 5.024 1.00 0.00 O ATOM 246 CB LYS A 16 50.749 5.240 2.459 1.00 0.00 C ATOM 247 CG LYS A 16 50.115 6.588 2.797 1.00 0.00 C ATOM 248 CD LYS A 16 50.743 7.223 4.032 1.00 0.00 C ATOM 249 CE LYS A 16 52.218 7.516 3.824 1.00 0.00 C ATOM 250 NZ LYS A 16 52.822 8.170 5.006 1.00 0.00 N ATOM 0 H LYS A 16 51.422 2.884 2.136 1.00 0.00 H new ATOM 0 HA LYS A 16 51.128 4.516 4.450 1.00 0.00 H new ATOM 0 HB2 LYS A 16 51.809 5.392 2.255 1.00 0.00 H new ATOM 0 HB3 LYS A 16 50.299 4.861 1.541 1.00 0.00 H new ATOM 0 HG2 LYS A 16 50.224 7.263 1.948 1.00 0.00 H new ATOM 0 HG3 LYS A 16 49.046 6.454 2.963 1.00 0.00 H new ATOM 0 HD2 LYS A 16 50.219 8.148 4.272 1.00 0.00 H new ATOM 0 HD3 LYS A 16 50.621 6.556 4.886 1.00 0.00 H new ATOM 0 HE2 LYS A 16 52.747 6.586 3.614 1.00 0.00 H new ATOM 0 HE3 LYS A 16 52.341 8.157 2.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 53.829 8.353 4.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 52.334 9.070 5.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 52.727 7.547 5.834 1.00 0.00 H new ATOM 264 N ILE A 17 48.368 3.449 2.959 1.00 0.00 N ATOM 265 CA ILE A 17 46.932 3.270 3.147 1.00 0.00 C ATOM 266 C ILE A 17 46.610 2.339 4.330 1.00 0.00 C ATOM 267 O ILE A 17 45.680 2.606 5.091 1.00 0.00 O ATOM 268 CB ILE A 17 46.226 2.780 1.848 1.00 0.00 C ATOM 269 CG1 ILE A 17 44.705 2.723 2.048 1.00 0.00 C ATOM 270 CG2 ILE A 17 46.764 1.425 1.407 1.00 0.00 C ATOM 271 CD1 ILE A 17 43.934 2.360 0.795 1.00 0.00 C ATOM 0 H ILE A 17 48.715 3.141 2.051 1.00 0.00 H new ATOM 0 HA ILE A 17 46.534 4.256 3.388 1.00 0.00 H new ATOM 0 HB ILE A 17 46.442 3.498 1.057 1.00 0.00 H new ATOM 0 HG12 ILE A 17 44.478 1.995 2.826 1.00 0.00 H new ATOM 0 HG13 ILE A 17 44.359 3.692 2.408 1.00 0.00 H new ATOM 0 HG21 ILE A 17 46.252 1.109 0.498 1.00 0.00 H new ATOM 0 HG22 ILE A 17 47.834 1.504 1.213 1.00 0.00 H new ATOM 0 HG23 ILE A 17 46.591 0.691 2.194 1.00 0.00 H new ATOM 0 HD11 ILE A 17 42.867 2.340 1.017 1.00 0.00 H new ATOM 0 HD12 ILE A 17 44.130 3.101 0.020 1.00 0.00 H new ATOM 0 HD13 ILE A 17 44.250 1.377 0.445 1.00 0.00 H new ATOM 283 N VAL A 18 47.390 1.266 4.500 1.00 0.00 N ATOM 284 CA VAL A 18 47.160 0.337 5.612 1.00 0.00 C ATOM 285 C VAL A 18 47.414 1.022 6.954 1.00 0.00 C ATOM 286 O VAL A 18 46.716 0.772 7.939 1.00 0.00 O ATOM 287 CB VAL A 18 48.020 -0.957 5.502 1.00 0.00 C ATOM 288 CG1 VAL A 18 47.649 -1.743 4.257 1.00 0.00 C ATOM 289 CG2 VAL A 18 49.507 -0.640 5.512 1.00 0.00 C ATOM 0 H VAL A 18 48.173 1.022 3.894 1.00 0.00 H new ATOM 0 HA VAL A 18 46.114 0.037 5.553 1.00 0.00 H new ATOM 0 HB VAL A 18 47.806 -1.571 6.377 1.00 0.00 H new ATOM 0 HG11 VAL A 18 48.261 -2.643 4.199 1.00 0.00 H new ATOM 0 HG12 VAL A 18 46.596 -2.022 4.303 1.00 0.00 H new ATOM 0 HG13 VAL A 18 47.823 -1.129 3.374 1.00 0.00 H new ATOM 0 HG21 VAL A 18 50.077 -1.566 5.434 1.00 0.00 H new ATOM 0 HG22 VAL A 18 49.747 0.006 4.668 1.00 0.00 H new ATOM 0 HG23 VAL A 18 49.765 -0.133 6.442 1.00 0.00 H new ATOM 299 N ASP A 19 48.391 1.912 6.973 1.00 0.00 N ATOM 300 CA ASP A 19 48.726 2.646 8.176 1.00 0.00 C ATOM 301 C ASP A 19 47.674 3.710 8.439 1.00 0.00 C ATOM 302 O ASP A 19 47.286 3.955 9.590 1.00 0.00 O ATOM 303 CB ASP A 19 50.105 3.289 8.039 1.00 0.00 C ATOM 304 CG ASP A 19 50.600 3.884 9.335 1.00 0.00 C ATOM 305 OD1 ASP A 19 51.170 3.137 10.149 1.00 0.00 O ATOM 306 OD2 ASP A 19 50.423 5.100 9.549 1.00 0.00 O ATOM 0 H ASP A 19 48.967 2.143 6.164 1.00 0.00 H new ATOM 0 HA ASP A 19 48.750 1.954 9.018 1.00 0.00 H new ATOM 0 HB2 ASP A 19 50.818 2.541 7.692 1.00 0.00 H new ATOM 0 HB3 ASP A 19 50.064 4.068 7.278 1.00 0.00 H new ATOM 311 N LEU A 20 47.193 4.324 7.360 1.00 0.00 N ATOM 312 CA LEU A 20 46.159 5.349 7.444 1.00 0.00 C ATOM 313 C LEU A 20 44.838 4.741 7.888 1.00 0.00 C ATOM 314 O LEU A 20 44.020 5.410 8.520 1.00 0.00 O ATOM 315 CB LEU A 20 45.986 6.066 6.099 1.00 0.00 C ATOM 316 CG LEU A 20 47.229 6.775 5.551 1.00 0.00 C ATOM 317 CD1 LEU A 20 46.898 7.528 4.279 1.00 0.00 C ATOM 318 CD2 LEU A 20 47.831 7.708 6.587 1.00 0.00 C ATOM 0 H LEU A 20 47.507 4.126 6.410 1.00 0.00 H new ATOM 0 HA LEU A 20 46.474 6.083 8.186 1.00 0.00 H new ATOM 0 HB2 LEU A 20 45.653 5.336 5.361 1.00 0.00 H new ATOM 0 HB3 LEU A 20 45.188 6.802 6.202 1.00 0.00 H new ATOM 0 HG LEU A 20 47.972 6.013 5.316 1.00 0.00 H new ATOM 0 HD11 LEU A 20 47.794 8.024 3.906 1.00 0.00 H new ATOM 0 HD12 LEU A 20 46.531 6.829 3.527 1.00 0.00 H new ATOM 0 HD13 LEU A 20 46.130 8.273 4.487 1.00 0.00 H new ATOM 0 HD21 LEU A 20 48.711 8.196 6.169 1.00 0.00 H new ATOM 0 HD22 LEU A 20 47.096 8.463 6.868 1.00 0.00 H new ATOM 0 HD23 LEU A 20 48.118 7.136 7.469 1.00 0.00 H new ATOM 330 N HIS A 21 44.631 3.466 7.553 1.00 0.00 N ATOM 331 CA HIS A 21 43.437 2.745 7.985 1.00 0.00 C ATOM 332 C HIS A 21 43.381 2.692 9.491 1.00 0.00 C ATOM 333 O HIS A 21 42.315 2.791 10.089 1.00 0.00 O ATOM 334 CB HIS A 21 43.413 1.314 7.435 1.00 0.00 C ATOM 335 CG HIS A 21 42.844 1.191 6.053 1.00 0.00 C ATOM 336 ND1 HIS A 21 41.598 1.674 5.710 1.00 0.00 N ATOM 337 CD2 HIS A 21 43.343 0.629 4.927 1.00 0.00 C ATOM 338 CE1 HIS A 21 41.357 1.415 4.444 1.00 0.00 C ATOM 339 NE2 HIS A 21 42.399 0.783 3.943 1.00 0.00 N ATOM 0 H HIS A 21 45.274 2.914 6.985 1.00 0.00 H new ATOM 0 HA HIS A 21 42.572 3.282 7.596 1.00 0.00 H new ATOM 0 HB2 HIS A 21 44.430 0.922 7.432 1.00 0.00 H new ATOM 0 HB3 HIS A 21 42.831 0.687 8.111 1.00 0.00 H new ATOM 0 HD1 HIS A 21 40.961 2.158 6.342 1.00 0.00 H new ATOM 0 HD2 HIS A 21 44.305 0.149 4.823 1.00 0.00 H new ATOM 0 HE1 HIS A 21 40.458 1.676 3.906 1.00 0.00 H new ATOM 347 N LYS A 22 44.542 2.544 10.097 1.00 0.00 N ATOM 348 CA LYS A 22 44.650 2.474 11.536 1.00 0.00 C ATOM 349 C LYS A 22 44.525 3.861 12.158 1.00 0.00 C ATOM 350 O LYS A 22 44.118 4.000 13.315 1.00 0.00 O ATOM 351 CB LYS A 22 45.966 1.816 11.923 1.00 0.00 C ATOM 352 CG LYS A 22 46.121 0.413 11.349 1.00 0.00 C ATOM 353 CD LYS A 22 47.499 -0.156 11.620 1.00 0.00 C ATOM 354 CE LYS A 22 47.756 -0.292 13.112 1.00 0.00 C ATOM 355 NZ LYS A 22 49.124 -0.775 13.407 1.00 0.00 N ATOM 0 H LYS A 22 45.433 2.469 9.606 1.00 0.00 H new ATOM 0 HA LYS A 22 43.831 1.867 11.922 1.00 0.00 H new ATOM 0 HB2 LYS A 22 46.792 2.437 11.577 1.00 0.00 H new ATOM 0 HB3 LYS A 22 46.036 1.768 13.010 1.00 0.00 H new ATOM 0 HG2 LYS A 22 45.365 -0.243 11.782 1.00 0.00 H new ATOM 0 HG3 LYS A 22 45.943 0.438 10.274 1.00 0.00 H new ATOM 0 HD2 LYS A 22 47.593 -1.131 11.142 1.00 0.00 H new ATOM 0 HD3 LYS A 22 48.256 0.491 11.176 1.00 0.00 H new ATOM 0 HE2 LYS A 22 47.603 0.674 13.594 1.00 0.00 H new ATOM 0 HE3 LYS A 22 47.029 -0.982 13.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 49.251 -0.851 14.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 49.264 -1.709 12.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 49.819 -0.105 13.021 1.00 0.00 H new ATOM 369 N SER A 23 44.875 4.882 11.392 1.00 0.00 N ATOM 370 CA SER A 23 44.728 6.251 11.845 1.00 0.00 C ATOM 371 C SER A 23 43.247 6.630 11.833 1.00 0.00 C ATOM 372 O SER A 23 42.705 7.105 12.833 1.00 0.00 O ATOM 373 CB SER A 23 45.528 7.194 10.946 1.00 0.00 C ATOM 374 OG SER A 23 46.875 6.763 10.832 1.00 0.00 O ATOM 0 H SER A 23 45.263 4.786 10.454 1.00 0.00 H new ATOM 0 HA SER A 23 45.113 6.340 12.861 1.00 0.00 H new ATOM 0 HB2 SER A 23 45.070 7.236 9.958 1.00 0.00 H new ATOM 0 HB3 SER A 23 45.498 8.204 11.354 1.00 0.00 H new ATOM 0 HG SER A 23 46.908 5.921 10.332 1.00 0.00 H new ATOM 380 N GLY A 24 42.594 6.387 10.701 1.00 0.00 N ATOM 381 CA GLY A 24 41.179 6.658 10.589 1.00 0.00 C ATOM 382 C GLY A 24 40.856 7.844 9.701 1.00 0.00 C ATOM 383 O GLY A 24 40.524 7.674 8.525 1.00 0.00 O ATOM 0 H GLY A 24 43.024 6.006 9.858 1.00 0.00 H new ATOM 0 HA2 GLY A 24 40.678 5.773 10.196 1.00 0.00 H new ATOM 0 HA3 GLY A 24 40.772 6.838 11.584 1.00 0.00 H new ATOM 387 N SER A 25 40.966 9.040 10.260 1.00 0.00 N ATOM 388 CA SER A 25 40.612 10.277 9.558 1.00 0.00 C ATOM 389 C SER A 25 41.432 10.484 8.272 1.00 0.00 C ATOM 390 O SER A 25 40.928 11.039 7.289 1.00 0.00 O ATOM 391 CB SER A 25 40.775 11.478 10.502 1.00 0.00 C ATOM 392 OG SER A 25 40.341 12.682 9.889 1.00 0.00 O ATOM 0 H SER A 25 41.302 9.186 11.212 1.00 0.00 H new ATOM 0 HA SER A 25 39.569 10.191 9.253 1.00 0.00 H new ATOM 0 HB2 SER A 25 40.203 11.306 11.414 1.00 0.00 H new ATOM 0 HB3 SER A 25 41.821 11.573 10.794 1.00 0.00 H new ATOM 0 HG SER A 25 40.456 13.427 10.515 1.00 0.00 H new ATOM 398 N SER A 26 42.675 10.024 8.274 1.00 0.00 N ATOM 399 CA SER A 26 43.552 10.181 7.119 1.00 0.00 C ATOM 400 C SER A 26 43.021 9.434 5.889 1.00 0.00 C ATOM 401 O SER A 26 43.343 9.790 4.749 1.00 0.00 O ATOM 402 CB SER A 26 44.954 9.715 7.468 1.00 0.00 C ATOM 403 OG SER A 26 44.915 8.481 8.161 1.00 0.00 O ATOM 0 H SER A 26 43.101 9.538 9.063 1.00 0.00 H new ATOM 0 HA SER A 26 43.580 11.240 6.861 1.00 0.00 H new ATOM 0 HB2 SER A 26 45.544 9.608 6.558 1.00 0.00 H new ATOM 0 HB3 SER A 26 45.450 10.467 8.082 1.00 0.00 H new ATOM 0 HG SER A 26 44.131 7.968 7.872 1.00 0.00 H new ATOM 409 N LEU A 27 42.201 8.410 6.122 1.00 0.00 N ATOM 410 CA LEU A 27 41.601 7.647 5.034 1.00 0.00 C ATOM 411 C LEU A 27 40.623 8.542 4.274 1.00 0.00 C ATOM 412 O LEU A 27 40.574 8.529 3.043 1.00 0.00 O ATOM 413 CB LEU A 27 40.894 6.387 5.595 1.00 0.00 C ATOM 414 CG LEU A 27 40.389 5.333 4.575 1.00 0.00 C ATOM 415 CD1 LEU A 27 39.110 5.783 3.883 1.00 0.00 C ATOM 416 CD2 LEU A 27 41.467 5.013 3.550 1.00 0.00 C ATOM 0 H LEU A 27 41.938 8.092 7.055 1.00 0.00 H new ATOM 0 HA LEU A 27 42.375 7.312 4.343 1.00 0.00 H new ATOM 0 HB2 LEU A 27 41.584 5.891 6.277 1.00 0.00 H new ATOM 0 HB3 LEU A 27 40.041 6.716 6.188 1.00 0.00 H new ATOM 0 HG LEU A 27 40.159 4.426 5.133 1.00 0.00 H new ATOM 0 HD11 LEU A 27 38.790 5.017 3.177 1.00 0.00 H new ATOM 0 HD12 LEU A 27 38.329 5.940 4.627 1.00 0.00 H new ATOM 0 HD13 LEU A 27 39.294 6.715 3.349 1.00 0.00 H new ATOM 0 HD21 LEU A 27 41.090 4.272 2.845 1.00 0.00 H new ATOM 0 HD22 LEU A 27 41.738 5.921 3.011 1.00 0.00 H new ATOM 0 HD23 LEU A 27 42.346 4.617 4.058 1.00 0.00 H new ATOM 428 N GLY A 28 39.866 9.339 5.019 1.00 0.00 N ATOM 429 CA GLY A 28 38.928 10.256 4.406 1.00 0.00 C ATOM 430 C GLY A 28 39.642 11.341 3.630 1.00 0.00 C ATOM 431 O GLY A 28 39.117 11.868 2.645 1.00 0.00 O ATOM 0 H GLY A 28 39.886 9.365 6.038 1.00 0.00 H new ATOM 0 HA2 GLY A 28 38.264 9.707 3.739 1.00 0.00 H new ATOM 0 HA3 GLY A 28 38.303 10.709 5.176 1.00 0.00 H new ATOM 435 N ALA A 29 40.848 11.669 4.072 1.00 0.00 N ATOM 436 CA ALA A 29 41.660 12.671 3.412 1.00 0.00 C ATOM 437 C ALA A 29 42.093 12.184 2.038 1.00 0.00 C ATOM 438 O ALA A 29 41.880 12.867 1.037 1.00 0.00 O ATOM 439 CB ALA A 29 42.870 13.021 4.265 1.00 0.00 C ATOM 0 H ALA A 29 41.285 11.249 4.892 1.00 0.00 H new ATOM 0 HA ALA A 29 41.061 13.572 3.282 1.00 0.00 H new ATOM 0 HB1 ALA A 29 43.469 13.775 3.755 1.00 0.00 H new ATOM 0 HB2 ALA A 29 42.537 13.412 5.226 1.00 0.00 H new ATOM 0 HB3 ALA A 29 43.472 12.127 4.426 1.00 0.00 H new ATOM 445 N ILE A 30 42.675 10.986 1.985 1.00 0.00 N ATOM 446 CA ILE A 30 43.134 10.429 0.718 1.00 0.00 C ATOM 447 C ILE A 30 41.966 10.064 -0.187 1.00 0.00 C ATOM 448 O ILE A 30 42.091 10.095 -1.407 1.00 0.00 O ATOM 449 CB ILE A 30 44.062 9.201 0.894 1.00 0.00 C ATOM 450 CG1 ILE A 30 43.393 8.113 1.735 1.00 0.00 C ATOM 451 CG2 ILE A 30 45.383 9.623 1.513 1.00 0.00 C ATOM 452 CD1 ILE A 30 44.202 6.838 1.832 1.00 0.00 C ATOM 0 H ILE A 30 42.837 10.390 2.797 1.00 0.00 H new ATOM 0 HA ILE A 30 43.720 11.218 0.247 1.00 0.00 H new ATOM 0 HB ILE A 30 44.257 8.781 -0.093 1.00 0.00 H new ATOM 0 HG12 ILE A 30 43.217 8.499 2.739 1.00 0.00 H new ATOM 0 HG13 ILE A 30 42.418 7.883 1.306 1.00 0.00 H new ATOM 0 HG21 ILE A 30 46.025 8.750 1.631 1.00 0.00 H new ATOM 0 HG22 ILE A 30 45.873 10.349 0.864 1.00 0.00 H new ATOM 0 HG23 ILE A 30 45.200 10.073 2.489 1.00 0.00 H new ATOM 0 HD11 ILE A 30 43.666 6.112 2.443 1.00 0.00 H new ATOM 0 HD12 ILE A 30 44.356 6.428 0.834 1.00 0.00 H new ATOM 0 HD13 ILE A 30 45.168 7.054 2.289 1.00 0.00 H new ATOM 464 N SER A 31 40.830 9.731 0.409 1.00 0.00 N ATOM 465 CA SER A 31 39.640 9.402 -0.360 1.00 0.00 C ATOM 466 C SER A 31 39.189 10.617 -1.170 1.00 0.00 C ATOM 467 O SER A 31 38.872 10.509 -2.354 1.00 0.00 O ATOM 468 CB SER A 31 38.515 8.927 0.568 1.00 0.00 C ATOM 469 OG SER A 31 37.381 8.513 -0.173 1.00 0.00 O ATOM 0 H SER A 31 40.708 9.682 1.420 1.00 0.00 H new ATOM 0 HA SER A 31 39.880 8.591 -1.048 1.00 0.00 H new ATOM 0 HB2 SER A 31 38.872 8.101 1.184 1.00 0.00 H new ATOM 0 HB3 SER A 31 38.235 9.733 1.247 1.00 0.00 H new ATOM 0 HG SER A 31 36.680 8.214 0.442 1.00 0.00 H new ATOM 475 N LYS A 32 39.188 11.770 -0.531 1.00 0.00 N ATOM 476 CA LYS A 32 38.807 13.010 -1.186 1.00 0.00 C ATOM 477 C LYS A 32 39.923 13.488 -2.113 1.00 0.00 C ATOM 478 O LYS A 32 39.670 14.095 -3.157 1.00 0.00 O ATOM 479 CB LYS A 32 38.522 14.081 -0.130 1.00 0.00 C ATOM 480 CG LYS A 32 38.169 15.451 -0.701 1.00 0.00 C ATOM 481 CD LYS A 32 38.117 16.512 0.391 1.00 0.00 C ATOM 482 CE LYS A 32 39.492 16.748 1.009 1.00 0.00 C ATOM 483 NZ LYS A 32 39.437 17.704 2.138 1.00 0.00 N ATOM 0 H LYS A 32 39.449 11.876 0.449 1.00 0.00 H new ATOM 0 HA LYS A 32 37.910 12.833 -1.779 1.00 0.00 H new ATOM 0 HB2 LYS A 32 37.701 13.742 0.502 1.00 0.00 H new ATOM 0 HB3 LYS A 32 39.397 14.183 0.512 1.00 0.00 H new ATOM 0 HG2 LYS A 32 38.907 15.735 -1.451 1.00 0.00 H new ATOM 0 HG3 LYS A 32 37.204 15.399 -1.206 1.00 0.00 H new ATOM 0 HD2 LYS A 32 37.739 17.446 -0.026 1.00 0.00 H new ATOM 0 HD3 LYS A 32 37.417 16.203 1.167 1.00 0.00 H new ATOM 0 HE2 LYS A 32 39.900 15.799 1.357 1.00 0.00 H new ATOM 0 HE3 LYS A 32 40.172 17.127 0.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 40.392 17.835 2.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 39.072 18.618 1.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 38.809 17.331 2.878 1.00 0.00 H new ATOM 497 N ARG A 33 41.152 13.197 -1.725 1.00 0.00 N ATOM 498 CA ARG A 33 42.328 13.647 -2.454 1.00 0.00 C ATOM 499 C ARG A 33 42.598 12.824 -3.718 1.00 0.00 C ATOM 500 O ARG A 33 42.527 13.346 -4.829 1.00 0.00 O ATOM 501 CB ARG A 33 43.553 13.615 -1.537 1.00 0.00 C ATOM 502 CG ARG A 33 44.835 14.098 -2.189 1.00 0.00 C ATOM 503 CD ARG A 33 46.003 14.024 -1.221 1.00 0.00 C ATOM 504 NE ARG A 33 47.259 14.421 -1.852 1.00 0.00 N ATOM 505 CZ ARG A 33 48.418 14.562 -1.204 1.00 0.00 C ATOM 506 NH1 ARG A 33 48.483 14.355 0.109 1.00 0.00 N ATOM 507 NH2 ARG A 33 49.511 14.904 -1.875 1.00 0.00 N ATOM 0 H ARG A 33 41.365 12.642 -0.896 1.00 0.00 H new ATOM 0 HA ARG A 33 42.130 14.669 -2.778 1.00 0.00 H new ATOM 0 HB2 ARG A 33 43.352 14.230 -0.660 1.00 0.00 H new ATOM 0 HB3 ARG A 33 43.701 12.595 -1.184 1.00 0.00 H new ATOM 0 HG2 ARG A 33 45.049 13.492 -3.069 1.00 0.00 H new ATOM 0 HG3 ARG A 33 44.708 15.125 -2.532 1.00 0.00 H new ATOM 0 HD2 ARG A 33 45.807 14.670 -0.365 1.00 0.00 H new ATOM 0 HD3 ARG A 33 46.094 13.007 -0.839 1.00 0.00 H new ATOM 0 HE ARG A 33 47.250 14.603 -2.856 1.00 0.00 H new ATOM 0 HH11 ARG A 33 47.645 14.087 0.625 1.00 0.00 H new ATOM 0 HH12 ARG A 33 49.371 14.464 0.599 1.00 0.00 H new ATOM 0 HH21 ARG A 33 49.464 15.058 -2.882 1.00 0.00 H new ATOM 0 HH22 ARG A 33 50.398 15.013 -1.383 1.00 0.00 H new ATOM 521 N LEU A 34 42.883 11.540 -3.555 1.00 0.00 N ATOM 522 CA LEU A 34 43.294 10.715 -4.684 1.00 0.00 C ATOM 523 C LEU A 34 42.235 9.702 -5.073 1.00 0.00 C ATOM 524 O LEU A 34 42.405 8.976 -6.054 1.00 0.00 O ATOM 525 CB LEU A 34 44.644 10.024 -4.380 1.00 0.00 C ATOM 526 CG LEU A 34 44.739 9.236 -3.053 1.00 0.00 C ATOM 527 CD1 LEU A 34 44.060 7.876 -3.161 1.00 0.00 C ATOM 528 CD2 LEU A 34 46.190 9.076 -2.630 1.00 0.00 C ATOM 0 H LEU A 34 42.838 11.050 -2.662 1.00 0.00 H new ATOM 0 HA LEU A 34 43.423 11.374 -5.542 1.00 0.00 H new ATOM 0 HB2 LEU A 34 44.868 9.340 -5.198 1.00 0.00 H new ATOM 0 HB3 LEU A 34 45.423 10.786 -4.380 1.00 0.00 H new ATOM 0 HG LEU A 34 44.213 9.809 -2.289 1.00 0.00 H new ATOM 0 HD11 LEU A 34 44.146 7.350 -2.210 1.00 0.00 H new ATOM 0 HD12 LEU A 34 43.007 8.014 -3.405 1.00 0.00 H new ATOM 0 HD13 LEU A 34 44.541 7.290 -3.945 1.00 0.00 H new ATOM 0 HD21 LEU A 34 46.237 8.519 -1.694 1.00 0.00 H new ATOM 0 HD22 LEU A 34 46.737 8.535 -3.402 1.00 0.00 H new ATOM 0 HD23 LEU A 34 46.639 10.059 -2.490 1.00 0.00 H new ATOM 540 N LYS A 35 41.148 9.664 -4.304 1.00 0.00 N ATOM 541 CA LYS A 35 40.042 8.733 -4.541 1.00 0.00 C ATOM 542 C LYS A 35 40.477 7.291 -4.321 1.00 0.00 C ATOM 543 O LYS A 35 41.073 6.671 -5.200 1.00 0.00 O ATOM 544 CB LYS A 35 39.467 8.893 -5.953 1.00 0.00 C ATOM 545 CG LYS A 35 38.286 7.975 -6.244 1.00 0.00 C ATOM 546 CD LYS A 35 37.964 7.932 -7.728 1.00 0.00 C ATOM 547 CE LYS A 35 37.689 9.316 -8.282 1.00 0.00 C ATOM 548 NZ LYS A 35 37.360 9.276 -9.723 1.00 0.00 N ATOM 0 H LYS A 35 41.008 10.276 -3.500 1.00 0.00 H new ATOM 0 HA LYS A 35 39.261 8.976 -3.820 1.00 0.00 H new ATOM 0 HB2 LYS A 35 39.154 9.928 -6.093 1.00 0.00 H new ATOM 0 HB3 LYS A 35 40.255 8.698 -6.680 1.00 0.00 H new ATOM 0 HG2 LYS A 35 38.511 6.969 -5.891 1.00 0.00 H new ATOM 0 HG3 LYS A 35 37.412 8.319 -5.691 1.00 0.00 H new ATOM 0 HD2 LYS A 35 38.797 7.483 -8.268 1.00 0.00 H new ATOM 0 HD3 LYS A 35 37.096 7.294 -7.894 1.00 0.00 H new ATOM 0 HE2 LYS A 35 36.864 9.770 -7.733 1.00 0.00 H new ATOM 0 HE3 LYS A 35 38.562 9.950 -8.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 37.179 10.241 -10.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 38.158 8.866 -10.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 36.512 8.692 -9.869 1.00 0.00 H new ATOM 562 N VAL A 36 40.212 6.779 -3.141 1.00 0.00 N ATOM 563 CA VAL A 36 40.531 5.392 -2.832 1.00 0.00 C ATOM 564 C VAL A 36 39.589 4.430 -3.582 1.00 0.00 C ATOM 565 O VAL A 36 38.382 4.398 -3.329 1.00 0.00 O ATOM 566 CB VAL A 36 40.484 5.104 -1.304 1.00 0.00 C ATOM 567 CG1 VAL A 36 41.621 5.818 -0.598 1.00 0.00 C ATOM 568 CG2 VAL A 36 39.146 5.518 -0.699 1.00 0.00 C ATOM 0 H VAL A 36 39.777 7.296 -2.377 1.00 0.00 H new ATOM 0 HA VAL A 36 41.554 5.222 -3.169 1.00 0.00 H new ATOM 0 HB VAL A 36 40.597 4.029 -1.165 1.00 0.00 H new ATOM 0 HG11 VAL A 36 41.575 5.607 0.470 1.00 0.00 H new ATOM 0 HG12 VAL A 36 42.573 5.468 -0.996 1.00 0.00 H new ATOM 0 HG13 VAL A 36 41.532 6.892 -0.760 1.00 0.00 H new ATOM 0 HG21 VAL A 36 39.148 5.303 0.370 1.00 0.00 H new ATOM 0 HG22 VAL A 36 38.992 6.586 -0.854 1.00 0.00 H new ATOM 0 HG23 VAL A 36 38.342 4.962 -1.180 1.00 0.00 H new ATOM 578 N PRO A 37 40.124 3.650 -4.537 1.00 0.00 N ATOM 579 CA PRO A 37 39.326 2.701 -5.306 1.00 0.00 C ATOM 580 C PRO A 37 38.904 1.514 -4.451 1.00 0.00 C ATOM 581 O PRO A 37 39.749 0.842 -3.855 1.00 0.00 O ATOM 582 CB PRO A 37 40.272 2.238 -6.432 1.00 0.00 C ATOM 583 CG PRO A 37 41.459 3.146 -6.359 1.00 0.00 C ATOM 584 CD PRO A 37 41.532 3.630 -4.944 1.00 0.00 C ATOM 0 HA PRO A 37 38.405 3.149 -5.680 1.00 0.00 H new ATOM 0 HB2 PRO A 37 40.565 1.197 -6.294 1.00 0.00 H new ATOM 0 HB3 PRO A 37 39.786 2.306 -7.405 1.00 0.00 H new ATOM 0 HG2 PRO A 37 42.371 2.617 -6.636 1.00 0.00 H new ATOM 0 HG3 PRO A 37 41.352 3.982 -7.051 1.00 0.00 H new ATOM 0 HD2 PRO A 37 42.125 2.963 -4.318 1.00 0.00 H new ATOM 0 HD3 PRO A 37 41.987 4.618 -4.877 1.00 0.00 H new ATOM 592 N ARG A 38 37.600 1.251 -4.404 1.00 0.00 N ATOM 593 CA ARG A 38 37.063 0.158 -3.588 1.00 0.00 C ATOM 594 C ARG A 38 37.661 -1.183 -3.981 1.00 0.00 C ATOM 595 O ARG A 38 38.027 -1.982 -3.122 1.00 0.00 O ATOM 596 CB ARG A 38 35.534 0.095 -3.659 1.00 0.00 C ATOM 597 CG ARG A 38 34.830 1.169 -2.839 1.00 0.00 C ATOM 598 CD ARG A 38 34.890 2.530 -3.507 1.00 0.00 C ATOM 599 NE ARG A 38 34.058 2.579 -4.708 1.00 0.00 N ATOM 600 CZ ARG A 38 32.907 3.249 -4.793 1.00 0.00 C ATOM 601 NH1 ARG A 38 32.440 3.917 -3.741 1.00 0.00 N ATOM 602 NH2 ARG A 38 32.220 3.241 -5.928 1.00 0.00 N ATOM 0 H ARG A 38 36.894 1.777 -4.919 1.00 0.00 H new ATOM 0 HA ARG A 38 37.348 0.371 -2.558 1.00 0.00 H new ATOM 0 HB2 ARG A 38 35.225 0.187 -4.700 1.00 0.00 H new ATOM 0 HB3 ARG A 38 35.205 -0.885 -3.314 1.00 0.00 H new ATOM 0 HG2 ARG A 38 33.788 0.885 -2.689 1.00 0.00 H new ATOM 0 HG3 ARG A 38 35.289 1.230 -1.852 1.00 0.00 H new ATOM 0 HD2 ARG A 38 34.560 3.295 -2.804 1.00 0.00 H new ATOM 0 HD3 ARG A 38 35.922 2.762 -3.769 1.00 0.00 H new ATOM 0 HE ARG A 38 34.377 2.070 -5.532 1.00 0.00 H new ATOM 0 HH11 ARG A 38 32.962 3.918 -2.865 1.00 0.00 H new ATOM 0 HH12 ARG A 38 31.560 4.428 -3.811 1.00 0.00 H new ATOM 0 HH21 ARG A 38 32.572 2.723 -6.733 1.00 0.00 H new ATOM 0 HH22 ARG A 38 31.340 3.752 -5.995 1.00 0.00 H new ATOM 616 N SER A 39 37.777 -1.410 -5.271 1.00 0.00 N ATOM 617 CA SER A 39 38.337 -2.642 -5.780 1.00 0.00 C ATOM 618 C SER A 39 39.796 -2.804 -5.347 1.00 0.00 C ATOM 619 O SER A 39 40.251 -3.909 -5.070 1.00 0.00 O ATOM 620 CB SER A 39 38.225 -2.678 -7.308 1.00 0.00 C ATOM 621 OG SER A 39 38.867 -3.820 -7.851 1.00 0.00 O ATOM 0 H SER A 39 37.488 -0.750 -5.993 1.00 0.00 H new ATOM 0 HA SER A 39 37.770 -3.474 -5.363 1.00 0.00 H new ATOM 0 HB2 SER A 39 37.174 -2.679 -7.597 1.00 0.00 H new ATOM 0 HB3 SER A 39 38.670 -1.776 -7.728 1.00 0.00 H new ATOM 0 HG SER A 39 38.776 -3.814 -8.827 1.00 0.00 H new ATOM 627 N SER A 40 40.515 -1.696 -5.263 1.00 0.00 N ATOM 628 CA SER A 40 41.920 -1.734 -4.899 1.00 0.00 C ATOM 629 C SER A 40 42.110 -1.849 -3.385 1.00 0.00 C ATOM 630 O SER A 40 42.910 -2.652 -2.916 1.00 0.00 O ATOM 631 CB SER A 40 42.636 -0.497 -5.435 1.00 0.00 C ATOM 632 OG SER A 40 42.443 -0.371 -6.836 1.00 0.00 O ATOM 0 H SER A 40 40.148 -0.761 -5.442 1.00 0.00 H new ATOM 0 HA SER A 40 42.358 -2.624 -5.352 1.00 0.00 H new ATOM 0 HB2 SER A 40 42.261 0.393 -4.930 1.00 0.00 H new ATOM 0 HB3 SER A 40 43.701 -0.564 -5.215 1.00 0.00 H new ATOM 0 HG SER A 40 42.908 0.429 -7.160 1.00 0.00 H new ATOM 638 N VAL A 41 41.367 -1.058 -2.624 1.00 0.00 N ATOM 639 CA VAL A 41 41.505 -1.072 -1.174 1.00 0.00 C ATOM 640 C VAL A 41 41.089 -2.422 -0.578 1.00 0.00 C ATOM 641 O VAL A 41 41.773 -2.957 0.287 1.00 0.00 O ATOM 642 CB VAL A 41 40.724 0.092 -0.490 1.00 0.00 C ATOM 643 CG1 VAL A 41 39.241 0.031 -0.803 1.00 0.00 C ATOM 644 CG2 VAL A 41 40.951 0.085 1.014 1.00 0.00 C ATOM 0 H VAL A 41 40.670 -0.405 -2.981 1.00 0.00 H new ATOM 0 HA VAL A 41 42.565 -0.920 -0.968 1.00 0.00 H new ATOM 0 HB VAL A 41 41.111 1.026 -0.896 1.00 0.00 H new ATOM 0 HG11 VAL A 41 38.731 0.858 -0.309 1.00 0.00 H new ATOM 0 HG12 VAL A 41 39.093 0.105 -1.880 1.00 0.00 H new ATOM 0 HG13 VAL A 41 38.832 -0.914 -0.445 1.00 0.00 H new ATOM 0 HG21 VAL A 41 40.397 0.906 1.469 1.00 0.00 H new ATOM 0 HG22 VAL A 41 40.605 -0.861 1.430 1.00 0.00 H new ATOM 0 HG23 VAL A 41 42.014 0.206 1.222 1.00 0.00 H new ATOM 654 N GLN A 42 39.999 -2.988 -1.073 1.00 0.00 N ATOM 655 CA GLN A 42 39.499 -4.245 -0.539 1.00 0.00 C ATOM 656 C GLN A 42 40.394 -5.427 -0.908 1.00 0.00 C ATOM 657 O GLN A 42 40.440 -6.424 -0.187 1.00 0.00 O ATOM 658 CB GLN A 42 38.060 -4.491 -0.974 1.00 0.00 C ATOM 659 CG GLN A 42 37.087 -3.464 -0.416 1.00 0.00 C ATOM 660 CD GLN A 42 35.643 -3.755 -0.764 1.00 0.00 C ATOM 661 OE1 GLN A 42 35.304 -5.023 -0.886 1.00 0.00 O flip ATOM 662 NE2 GLN A 42 34.830 -2.840 -0.901 1.00 0.00 N flip ATOM 0 H GLN A 42 39.447 -2.600 -1.838 1.00 0.00 H new ATOM 0 HA GLN A 42 39.517 -4.159 0.547 1.00 0.00 H new ATOM 0 HB2 GLN A 42 38.008 -4.479 -2.063 1.00 0.00 H new ATOM 0 HB3 GLN A 42 37.754 -5.486 -0.652 1.00 0.00 H new ATOM 0 HG2 GLN A 42 37.192 -3.427 0.668 1.00 0.00 H new ATOM 0 HG3 GLN A 42 37.353 -2.478 -0.796 1.00 0.00 H new ATOM 0 HE21 GLN A 42 35.131 -1.871 -0.799 1.00 0.00 H new ATOM 0 HE22 GLN A 42 33.856 -3.051 -1.117 1.00 0.00 H new ATOM 671 N THR A 43 41.113 -5.319 -2.010 1.00 0.00 N ATOM 672 CA THR A 43 42.008 -6.385 -2.402 1.00 0.00 C ATOM 673 C THR A 43 43.306 -6.328 -1.604 1.00 0.00 C ATOM 674 O THR A 43 43.835 -7.360 -1.197 1.00 0.00 O ATOM 675 CB THR A 43 42.318 -6.369 -3.914 1.00 0.00 C ATOM 676 OG1 THR A 43 42.557 -5.033 -4.352 1.00 0.00 O ATOM 677 CG2 THR A 43 41.172 -6.970 -4.710 1.00 0.00 C ATOM 0 H THR A 43 41.094 -4.516 -2.639 1.00 0.00 H new ATOM 0 HA THR A 43 41.492 -7.320 -2.182 1.00 0.00 H new ATOM 0 HB THR A 43 43.211 -6.971 -4.082 1.00 0.00 H new ATOM 0 HG1 THR A 43 41.704 -4.603 -4.572 1.00 0.00 H new ATOM 0 HG21 THR A 43 41.415 -6.947 -5.772 1.00 0.00 H new ATOM 0 HG22 THR A 43 41.013 -8.002 -4.397 1.00 0.00 H new ATOM 0 HG23 THR A 43 40.264 -6.393 -4.533 1.00 0.00 H new ATOM 685 N ILE A 44 43.803 -5.117 -1.352 1.00 0.00 N ATOM 686 CA ILE A 44 45.050 -4.963 -0.617 1.00 0.00 C ATOM 687 C ILE A 44 44.877 -5.241 0.877 1.00 0.00 C ATOM 688 O ILE A 44 45.780 -5.793 1.509 1.00 0.00 O ATOM 689 CB ILE A 44 45.734 -3.575 -0.858 1.00 0.00 C ATOM 690 CG1 ILE A 44 44.850 -2.398 -0.410 1.00 0.00 C ATOM 691 CG2 ILE A 44 46.112 -3.422 -2.320 1.00 0.00 C ATOM 692 CD1 ILE A 44 45.068 -1.967 1.028 1.00 0.00 C ATOM 0 H ILE A 44 43.366 -4.242 -1.643 1.00 0.00 H new ATOM 0 HA ILE A 44 45.724 -5.720 -1.019 1.00 0.00 H new ATOM 0 HB ILE A 44 46.635 -3.551 -0.245 1.00 0.00 H new ATOM 0 HG12 ILE A 44 45.038 -1.547 -1.065 1.00 0.00 H new ATOM 0 HG13 ILE A 44 43.804 -2.674 -0.540 1.00 0.00 H new ATOM 0 HG21 ILE A 44 46.586 -2.453 -2.474 1.00 0.00 H new ATOM 0 HG22 ILE A 44 46.806 -4.214 -2.601 1.00 0.00 H new ATOM 0 HG23 ILE A 44 45.216 -3.489 -2.936 1.00 0.00 H new ATOM 0 HD11 ILE A 44 44.406 -1.133 1.262 1.00 0.00 H new ATOM 0 HD12 ILE A 44 44.850 -2.801 1.695 1.00 0.00 H new ATOM 0 HD13 ILE A 44 46.104 -1.657 1.162 1.00 0.00 H new ATOM 704 N VAL A 45 43.710 -4.889 1.440 1.00 0.00 N ATOM 705 CA VAL A 45 43.460 -5.141 2.862 1.00 0.00 C ATOM 706 C VAL A 45 43.401 -6.634 3.145 1.00 0.00 C ATOM 707 O VAL A 45 43.829 -7.093 4.195 1.00 0.00 O ATOM 708 CB VAL A 45 42.173 -4.449 3.401 1.00 0.00 C ATOM 709 CG1 VAL A 45 42.311 -2.938 3.352 1.00 0.00 C ATOM 710 CG2 VAL A 45 40.938 -4.903 2.643 1.00 0.00 C ATOM 0 H VAL A 45 42.942 -4.439 0.942 1.00 0.00 H new ATOM 0 HA VAL A 45 44.302 -4.698 3.393 1.00 0.00 H new ATOM 0 HB VAL A 45 42.050 -4.748 4.442 1.00 0.00 H new ATOM 0 HG11 VAL A 45 41.400 -2.477 3.733 1.00 0.00 H new ATOM 0 HG12 VAL A 45 43.158 -2.630 3.965 1.00 0.00 H new ATOM 0 HG13 VAL A 45 42.474 -2.621 2.322 1.00 0.00 H new ATOM 0 HG21 VAL A 45 40.059 -4.400 3.046 1.00 0.00 H new ATOM 0 HG22 VAL A 45 41.047 -4.654 1.587 1.00 0.00 H new ATOM 0 HG23 VAL A 45 40.821 -5.981 2.751 1.00 0.00 H new ATOM 720 N ARG A 46 42.889 -7.388 2.192 1.00 0.00 N ATOM 721 CA ARG A 46 42.808 -8.828 2.333 1.00 0.00 C ATOM 722 C ARG A 46 44.155 -9.465 2.026 1.00 0.00 C ATOM 723 O ARG A 46 44.540 -10.458 2.641 1.00 0.00 O ATOM 724 CB ARG A 46 41.739 -9.392 1.400 1.00 0.00 C ATOM 725 CG ARG A 46 40.323 -8.992 1.776 1.00 0.00 C ATOM 726 CD ARG A 46 39.335 -9.363 0.683 1.00 0.00 C ATOM 727 NE ARG A 46 39.347 -10.796 0.378 1.00 0.00 N ATOM 728 CZ ARG A 46 39.024 -11.314 -0.812 1.00 0.00 C ATOM 729 NH1 ARG A 46 38.697 -10.513 -1.825 1.00 0.00 N ATOM 730 NH2 ARG A 46 39.032 -12.628 -0.990 1.00 0.00 N ATOM 0 H ARG A 46 42.523 -7.027 1.311 1.00 0.00 H new ATOM 0 HA ARG A 46 42.535 -9.061 3.362 1.00 0.00 H new ATOM 0 HB2 ARG A 46 41.944 -9.056 0.383 1.00 0.00 H new ATOM 0 HB3 ARG A 46 41.810 -10.480 1.397 1.00 0.00 H new ATOM 0 HG2 ARG A 46 40.039 -9.483 2.707 1.00 0.00 H new ATOM 0 HG3 ARG A 46 40.282 -7.918 1.957 1.00 0.00 H new ATOM 0 HD2 ARG A 46 38.331 -9.069 0.990 1.00 0.00 H new ATOM 0 HD3 ARG A 46 39.570 -8.801 -0.221 1.00 0.00 H new ATOM 0 HE ARG A 46 39.619 -11.440 1.121 1.00 0.00 H new ATOM 0 HH11 ARG A 46 38.692 -9.501 -1.694 1.00 0.00 H new ATOM 0 HH12 ARG A 46 38.451 -10.911 -2.731 1.00 0.00 H new ATOM 0 HH21 ARG A 46 39.285 -13.246 -0.219 1.00 0.00 H new ATOM 0 HH22 ARG A 46 38.785 -13.021 -1.898 1.00 0.00 H new ATOM 744 N LYS A 47 44.878 -8.869 1.089 1.00 0.00 N ATOM 745 CA LYS A 47 46.153 -9.403 0.657 1.00 0.00 C ATOM 746 C LYS A 47 47.216 -9.266 1.745 1.00 0.00 C ATOM 747 O LYS A 47 47.918 -10.231 2.045 1.00 0.00 O ATOM 748 CB LYS A 47 46.608 -8.724 -0.642 1.00 0.00 C ATOM 749 CG LYS A 47 47.497 -9.597 -1.524 1.00 0.00 C ATOM 750 CD LYS A 47 48.914 -9.716 -0.984 1.00 0.00 C ATOM 751 CE LYS A 47 49.719 -10.748 -1.761 1.00 0.00 C ATOM 752 NZ LYS A 47 49.741 -10.462 -3.220 1.00 0.00 N ATOM 0 H LYS A 47 44.598 -8.011 0.614 1.00 0.00 H new ATOM 0 HA LYS A 47 46.021 -10.467 0.463 1.00 0.00 H new ATOM 0 HB2 LYS A 47 45.727 -8.428 -1.212 1.00 0.00 H new ATOM 0 HB3 LYS A 47 47.148 -7.811 -0.392 1.00 0.00 H new ATOM 0 HG2 LYS A 47 47.058 -10.591 -1.606 1.00 0.00 H new ATOM 0 HG3 LYS A 47 47.529 -9.179 -2.530 1.00 0.00 H new ATOM 0 HD2 LYS A 47 49.410 -8.747 -1.042 1.00 0.00 H new ATOM 0 HD3 LYS A 47 48.882 -9.995 0.069 1.00 0.00 H new ATOM 0 HE2 LYS A 47 50.741 -10.770 -1.382 1.00 0.00 H new ATOM 0 HE3 LYS A 47 49.295 -11.738 -1.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 50.444 -11.072 -3.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 48.801 -10.648 -3.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 49.993 -9.465 -3.375 1.00 0.00 H new ATOM 766 N TYR A 48 47.334 -8.081 2.353 1.00 0.00 N ATOM 767 CA TYR A 48 48.350 -7.892 3.385 1.00 0.00 C ATOM 768 C TYR A 48 48.022 -8.726 4.622 1.00 0.00 C ATOM 769 O TYR A 48 48.917 -9.155 5.346 1.00 0.00 O ATOM 770 CB TYR A 48 48.572 -6.395 3.735 1.00 0.00 C ATOM 771 CG TYR A 48 47.671 -5.822 4.817 1.00 0.00 C ATOM 772 CD1 TYR A 48 48.032 -5.898 6.160 1.00 0.00 C ATOM 773 CD2 TYR A 48 46.484 -5.191 4.499 1.00 0.00 C ATOM 774 CE1 TYR A 48 47.230 -5.366 7.146 1.00 0.00 C ATOM 775 CE2 TYR A 48 45.674 -4.656 5.483 1.00 0.00 C ATOM 776 CZ TYR A 48 46.052 -4.746 6.801 1.00 0.00 C ATOM 777 OH TYR A 48 45.248 -4.211 7.780 1.00 0.00 O ATOM 0 H TYR A 48 46.757 -7.264 2.155 1.00 0.00 H new ATOM 0 HA TYR A 48 49.297 -8.248 2.980 1.00 0.00 H new ATOM 0 HB2 TYR A 48 49.608 -6.265 4.047 1.00 0.00 H new ATOM 0 HB3 TYR A 48 48.436 -5.806 2.828 1.00 0.00 H new ATOM 0 HD1 TYR A 48 48.957 -6.383 6.434 1.00 0.00 H new ATOM 0 HD2 TYR A 48 46.184 -5.114 3.464 1.00 0.00 H new ATOM 0 HE1 TYR A 48 47.525 -5.435 8.183 1.00 0.00 H new ATOM 0 HE2 TYR A 48 44.747 -4.169 5.217 1.00 0.00 H new ATOM 0 HH TYR A 48 44.309 -4.391 7.566 1.00 0.00 H new ATOM 787 N LYS A 49 46.730 -8.972 4.847 1.00 0.00 N ATOM 788 CA LYS A 49 46.301 -9.822 5.952 1.00 0.00 C ATOM 789 C LYS A 49 46.669 -11.268 5.668 1.00 0.00 C ATOM 790 O LYS A 49 47.130 -11.987 6.550 1.00 0.00 O ATOM 791 CB LYS A 49 44.796 -9.700 6.192 1.00 0.00 C ATOM 792 CG LYS A 49 44.372 -8.414 6.881 1.00 0.00 C ATOM 793 CD LYS A 49 44.957 -8.311 8.279 1.00 0.00 C ATOM 794 CE LYS A 49 44.361 -7.141 9.045 1.00 0.00 C ATOM 795 NZ LYS A 49 42.887 -7.269 9.199 1.00 0.00 N ATOM 0 H LYS A 49 45.969 -8.596 4.281 1.00 0.00 H new ATOM 0 HA LYS A 49 46.814 -9.490 6.855 1.00 0.00 H new ATOM 0 HB2 LYS A 49 44.281 -9.771 5.234 1.00 0.00 H new ATOM 0 HB3 LYS A 49 44.467 -10.546 6.795 1.00 0.00 H new ATOM 0 HG2 LYS A 49 44.694 -7.559 6.287 1.00 0.00 H new ATOM 0 HG3 LYS A 49 43.284 -8.372 6.937 1.00 0.00 H new ATOM 0 HD2 LYS A 49 44.770 -9.237 8.823 1.00 0.00 H new ATOM 0 HD3 LYS A 49 46.039 -8.193 8.215 1.00 0.00 H new ATOM 0 HE2 LYS A 49 44.824 -7.079 10.030 1.00 0.00 H new ATOM 0 HE3 LYS A 49 44.592 -6.212 8.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 42.569 -6.681 9.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 42.418 -6.953 8.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 42.642 -8.263 9.383 1.00 0.00 H new ATOM 809 N HIS A 50 46.473 -11.681 4.420 1.00 0.00 N ATOM 810 CA HIS A 50 46.815 -13.032 3.988 1.00 0.00 C ATOM 811 C HIS A 50 48.333 -13.214 3.997 1.00 0.00 C ATOM 812 O HIS A 50 48.837 -14.317 4.179 1.00 0.00 O ATOM 813 CB HIS A 50 46.247 -13.303 2.585 1.00 0.00 C ATOM 814 CG HIS A 50 46.438 -14.712 2.100 1.00 0.00 C ATOM 815 ND1 HIS A 50 45.582 -15.742 2.424 1.00 0.00 N ATOM 816 CD2 HIS A 50 47.390 -15.256 1.306 1.00 0.00 C ATOM 817 CE1 HIS A 50 45.994 -16.853 1.858 1.00 0.00 C ATOM 818 NE2 HIS A 50 47.091 -16.590 1.170 1.00 0.00 N ATOM 0 H HIS A 50 46.076 -11.095 3.685 1.00 0.00 H new ATOM 0 HA HIS A 50 46.373 -13.748 4.681 1.00 0.00 H new ATOM 0 HB2 HIS A 50 45.181 -13.074 2.587 1.00 0.00 H new ATOM 0 HB3 HIS A 50 46.718 -12.621 1.877 1.00 0.00 H new ATOM 0 HD2 HIS A 50 48.228 -14.738 0.863 1.00 0.00 H new ATOM 0 HE1 HIS A 50 45.517 -17.818 1.941 1.00 0.00 H new ATOM 0 HE2 HIS A 50 47.628 -17.266 0.627 1.00 0.00 H new ATOM 826 N HIS A 51 49.047 -12.118 3.804 1.00 0.00 N ATOM 827 CA HIS A 51 50.502 -12.130 3.833 1.00 0.00 C ATOM 828 C HIS A 51 50.989 -12.075 5.268 1.00 0.00 C ATOM 829 O HIS A 51 52.158 -12.268 5.529 1.00 0.00 O ATOM 830 CB HIS A 51 51.075 -10.952 3.028 1.00 0.00 C ATOM 831 CG HIS A 51 52.552 -11.060 2.750 1.00 0.00 C ATOM 832 ND1 HIS A 51 53.504 -10.292 3.388 1.00 0.00 N ATOM 833 CD2 HIS A 51 53.234 -11.846 1.884 1.00 0.00 C ATOM 834 CE1 HIS A 51 54.700 -10.595 2.928 1.00 0.00 C ATOM 835 NE2 HIS A 51 54.569 -11.538 2.015 1.00 0.00 N ATOM 0 H HIS A 51 48.639 -11.200 3.624 1.00 0.00 H new ATOM 0 HA HIS A 51 50.851 -13.055 3.373 1.00 0.00 H new ATOM 0 HB2 HIS A 51 50.542 -10.880 2.080 1.00 0.00 H new ATOM 0 HB3 HIS A 51 50.885 -10.027 3.572 1.00 0.00 H new ATOM 0 HD2 HIS A 51 52.809 -12.579 1.214 1.00 0.00 H new ATOM 0 HE1 HIS A 51 55.630 -10.147 3.245 1.00 0.00 H new ATOM 0 HE2 HIS A 51 55.332 -11.968 1.492 1.00 0.00 H new ATOM 843 N GLY A 52 50.071 -11.814 6.195 1.00 0.00 N ATOM 844 CA GLY A 52 50.414 -11.736 7.606 1.00 0.00 C ATOM 845 C GLY A 52 51.068 -13.004 8.118 1.00 0.00 C ATOM 846 O GLY A 52 51.914 -12.959 9.013 1.00 0.00 O ATOM 0 H GLY A 52 49.085 -11.653 5.991 1.00 0.00 H new ATOM 0 HA2 GLY A 52 51.087 -10.894 7.766 1.00 0.00 H new ATOM 0 HA3 GLY A 52 49.512 -11.538 8.185 1.00 0.00 H new