USER MOD reduce.3.24.130724 H: found=0, std=0, add=413, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 407 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 Set 1.1: A 41 CYS SG : rot 70:sc= -2.11! USER MOD Set 1.2: A 44 CYS SG : rot -49:sc= 1.5 USER MOD Set 1.3: A 57 HIS : no HD1:sc= -3.52 X(o=-9.2,f=-9) USER MOD Set 1.4: A 61 SER OG : rot 141:sc= 0 USER MOD Set 1.5: A 62 HIS : no HD1:sc= -5.09! C(o=-9.2!,f=-11!) USER MOD Set 2.1: A 20 LYS NZ :NH3+ -174:sc=-7.86e-05 (180deg=-0.018) USER MOD Set 2.2: A 24 ASN : amide:sc= -0.0593 K(o=-0.059,f=-0.61) USER MOD Set 3.1: A 10 CYS SG : rot 130:sc= -1.82 USER MOD Set 3.2: A 13 CYS SG : rot -34:sc=-0.00889 USER MOD Set 3.3: A 26 HIS : no HD1:sc= -0.801 K(o=-9,f=-13!) USER MOD Set 3.4: A 29 LYS NZ :NH3+ -157:sc= 0.00111 (180deg=0) USER MOD Set 3.5: A 30 HIS : no HD1:sc= -6.39! C(o=-9!,f=-11!) USER MOD Single : A 9 GLN : amide:sc= -0.978 K(o=-0.98,f=-0.21) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot 34:sc= -0.298 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -1.14 X(o=-1.1,f=-1.3) USER MOD Single : A 46 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0429) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0226) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -14.637 -11.582 7.184 1.00 0.00 N ATOM 60 CA GLY A 7 -14.023 -10.315 7.536 1.00 0.00 C ATOM 61 C GLY A 7 -13.943 -9.363 6.359 1.00 0.00 C ATOM 62 O GLY A 7 -13.649 -9.776 5.236 1.00 0.00 O ATOM 0 HA2 GLY A 7 -14.594 -9.848 8.339 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.020 -10.496 7.922 1.00 0.00 H new ATOM 66 N LEU A 8 -14.208 -8.086 6.613 1.00 0.00 N ATOM 67 CA LEU A 8 -14.166 -7.073 5.565 1.00 0.00 C ATOM 68 C LEU A 8 -12.727 -6.769 5.159 1.00 0.00 C ATOM 69 O LEU A 8 -11.829 -6.736 5.999 1.00 0.00 O ATOM 70 CB LEU A 8 -14.856 -5.792 6.038 1.00 0.00 C ATOM 71 CG LEU A 8 -16.308 -5.942 6.495 1.00 0.00 C ATOM 72 CD1 LEU A 8 -16.661 -4.866 7.510 1.00 0.00 C ATOM 73 CD2 LEU A 8 -17.251 -5.882 5.302 1.00 0.00 C ATOM 0 H LEU A 8 -14.454 -7.728 7.536 1.00 0.00 H new ATOM 0 HA LEU A 8 -14.695 -7.463 4.695 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -14.278 -5.375 6.862 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -14.825 -5.065 5.226 1.00 0.00 H new ATOM 0 HG LEU A 8 -16.420 -6.915 6.973 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -17.698 -4.988 7.824 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -16.006 -4.955 8.377 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -16.532 -3.883 7.057 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -18.280 -5.990 5.646 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -17.137 -4.924 4.796 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -17.013 -6.689 4.609 1.00 0.00 H new ATOM 85 N GLN A 9 -12.518 -6.544 3.865 1.00 0.00 N ATOM 86 CA GLN A 9 -11.189 -6.241 3.349 1.00 0.00 C ATOM 87 C GLN A 9 -11.233 -5.050 2.397 1.00 0.00 C ATOM 88 O GLN A 9 -12.022 -5.027 1.451 1.00 0.00 O ATOM 89 CB GLN A 9 -10.606 -7.460 2.633 1.00 0.00 C ATOM 90 CG GLN A 9 -9.306 -7.172 1.899 1.00 0.00 C ATOM 91 CD GLN A 9 -8.363 -8.359 1.893 1.00 0.00 C ATOM 92 OE1 GLN A 9 -8.615 -9.363 1.227 1.00 0.00 O ATOM 93 NE2 GLN A 9 -7.269 -8.249 2.637 1.00 0.00 N ATOM 0 H GLN A 9 -13.251 -6.566 3.156 1.00 0.00 H new ATOM 0 HA GLN A 9 -10.549 -5.985 4.193 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -10.434 -8.251 3.363 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -11.340 -7.838 1.921 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -9.529 -6.885 0.871 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -8.810 -6.321 2.367 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.100 -7.398 3.173 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -6.597 -9.016 2.672 1.00 0.00 H new ATOM 102 N CYS A 10 -10.382 -4.062 2.652 1.00 0.00 N ATOM 103 CA CYS A 10 -10.324 -2.867 1.819 1.00 0.00 C ATOM 104 C CYS A 10 -9.583 -3.149 0.515 1.00 0.00 C ATOM 105 O CYS A 10 -8.692 -3.997 0.467 1.00 0.00 O ATOM 106 CB CYS A 10 -9.638 -1.727 2.573 1.00 0.00 C ATOM 107 SG CYS A 10 -8.952 -0.429 1.494 1.00 0.00 S ATOM 0 H CYS A 10 -9.722 -4.066 3.430 1.00 0.00 H new ATOM 0 HA CYS A 10 -11.345 -2.571 1.579 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -10.356 -1.274 3.257 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -8.834 -2.140 3.182 1.00 0.00 H new ATOM 0 HG CYS A 10 -9.351 0.736 1.910 1.00 0.00 H new ATOM 112 N GLU A 11 -9.956 -2.430 -0.539 1.00 0.00 N ATOM 113 CA GLU A 11 -9.326 -2.603 -1.843 1.00 0.00 C ATOM 114 C GLU A 11 -8.293 -1.509 -2.097 1.00 0.00 C ATOM 115 O GLU A 11 -7.282 -1.739 -2.762 1.00 0.00 O ATOM 116 CB GLU A 11 -10.383 -2.590 -2.950 1.00 0.00 C ATOM 117 CG GLU A 11 -11.091 -1.254 -3.099 1.00 0.00 C ATOM 118 CD GLU A 11 -12.094 -1.250 -4.236 1.00 0.00 C ATOM 119 OE1 GLU A 11 -11.695 -1.548 -5.381 1.00 0.00 O ATOM 120 OE2 GLU A 11 -13.279 -0.948 -3.981 1.00 0.00 O ATOM 0 H GLU A 11 -10.691 -1.723 -0.516 1.00 0.00 H new ATOM 0 HA GLU A 11 -8.817 -3.567 -1.848 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -9.909 -2.848 -3.897 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -11.123 -3.363 -2.743 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -11.602 -1.012 -2.167 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -10.351 -0.472 -3.269 1.00 0.00 H new ATOM 127 N ILE A 12 -8.555 -0.321 -1.565 1.00 0.00 N ATOM 128 CA ILE A 12 -7.649 0.808 -1.734 1.00 0.00 C ATOM 129 C ILE A 12 -6.211 0.410 -1.418 1.00 0.00 C ATOM 130 O ILE A 12 -5.327 0.509 -2.269 1.00 0.00 O ATOM 131 CB ILE A 12 -8.051 1.992 -0.835 1.00 0.00 C ATOM 132 CG1 ILE A 12 -9.407 2.552 -1.268 1.00 0.00 C ATOM 133 CG2 ILE A 12 -6.985 3.077 -0.880 1.00 0.00 C ATOM 134 CD1 ILE A 12 -10.562 2.057 -0.426 1.00 0.00 C ATOM 0 H ILE A 12 -9.388 -0.115 -1.013 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.718 1.115 -2.778 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.137 1.637 0.192 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.373 3.640 -1.220 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -9.586 2.284 -2.309 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.283 3.907 -0.240 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -6.037 2.670 -0.528 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -6.870 3.432 -1.904 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -11.491 2.495 -0.790 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -10.622 0.971 -0.493 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -10.406 2.348 0.613 1.00 0.00 H new ATOM 146 N CYS A 13 -5.984 -0.042 -0.189 1.00 0.00 N ATOM 147 CA CYS A 13 -4.654 -0.457 0.240 1.00 0.00 C ATOM 148 C CYS A 13 -4.595 -1.968 0.443 1.00 0.00 C ATOM 149 O CYS A 13 -3.594 -2.609 0.127 1.00 0.00 O ATOM 150 CB CYS A 13 -4.267 0.259 1.535 1.00 0.00 C ATOM 151 SG CYS A 13 -5.396 -0.062 2.928 1.00 0.00 S ATOM 0 H CYS A 13 -6.705 -0.130 0.528 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.945 -0.186 -0.543 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.260 -0.046 1.820 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.234 1.332 1.348 1.00 0.00 H new ATOM 0 HG CYS A 13 -6.610 -0.191 2.482 1.00 0.00 H new ATOM 156 N GLY A 14 -5.676 -2.531 0.975 1.00 0.00 N ATOM 157 CA GLY A 14 -5.727 -3.962 1.212 1.00 0.00 C ATOM 158 C GLY A 14 -5.755 -4.304 2.688 1.00 0.00 C ATOM 159 O GLY A 14 -5.092 -5.244 3.127 1.00 0.00 O ATOM 0 H GLY A 14 -6.517 -2.022 1.246 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.612 -4.376 0.729 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.861 -4.435 0.749 1.00 0.00 H new ATOM 163 N PHE A 15 -6.525 -3.540 3.456 1.00 0.00 N ATOM 164 CA PHE A 15 -6.634 -3.766 4.893 1.00 0.00 C ATOM 165 C PHE A 15 -7.781 -4.722 5.207 1.00 0.00 C ATOM 166 O PHE A 15 -8.532 -5.124 4.317 1.00 0.00 O ATOM 167 CB PHE A 15 -6.847 -2.439 5.624 1.00 0.00 C ATOM 168 CG PHE A 15 -6.623 -2.529 7.107 1.00 0.00 C ATOM 169 CD1 PHE A 15 -5.403 -2.947 7.613 1.00 0.00 C ATOM 170 CD2 PHE A 15 -7.634 -2.197 7.995 1.00 0.00 C ATOM 171 CE1 PHE A 15 -5.194 -3.030 8.976 1.00 0.00 C ATOM 172 CE2 PHE A 15 -7.431 -2.279 9.359 1.00 0.00 C ATOM 173 CZ PHE A 15 -6.209 -2.697 9.851 1.00 0.00 C ATOM 0 H PHE A 15 -7.082 -2.760 3.108 1.00 0.00 H new ATOM 0 HA PHE A 15 -5.703 -4.217 5.237 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -6.172 -1.691 5.207 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -7.863 -2.090 5.438 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.606 -3.211 6.934 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -8.591 -1.871 7.616 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.237 -3.355 9.357 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.227 -2.017 10.040 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.048 -2.763 10.917 1.00 0.00 H new ATOM 183 N THR A 16 -7.911 -5.084 6.480 1.00 0.00 N ATOM 184 CA THR A 16 -8.964 -5.994 6.912 1.00 0.00 C ATOM 185 C THR A 16 -9.422 -5.670 8.330 1.00 0.00 C ATOM 186 O THR A 16 -8.603 -5.499 9.233 1.00 0.00 O ATOM 187 CB THR A 16 -8.496 -7.461 6.859 1.00 0.00 C ATOM 188 OG1 THR A 16 -7.095 -7.539 7.144 1.00 0.00 O ATOM 189 CG2 THR A 16 -8.775 -8.068 5.492 1.00 0.00 C ATOM 0 H THR A 16 -7.300 -4.760 7.230 1.00 0.00 H new ATOM 0 HA THR A 16 -9.799 -5.862 6.223 1.00 0.00 H new ATOM 0 HB THR A 16 -9.051 -8.024 7.610 1.00 0.00 H new ATOM 0 HG1 THR A 16 -6.806 -8.475 7.110 1.00 0.00 H new ATOM 0 HG21 THR A 16 -8.436 -9.104 5.478 1.00 0.00 H new ATOM 0 HG22 THR A 16 -9.846 -8.033 5.290 1.00 0.00 H new ATOM 0 HG23 THR A 16 -8.243 -7.502 4.727 1.00 0.00 H new ATOM 197 N CYS A 17 -10.735 -5.588 8.517 1.00 0.00 N ATOM 198 CA CYS A 17 -11.302 -5.284 9.826 1.00 0.00 C ATOM 199 C CYS A 17 -12.690 -5.900 9.974 1.00 0.00 C ATOM 200 O CYS A 17 -13.581 -5.647 9.163 1.00 0.00 O ATOM 201 CB CYS A 17 -11.378 -3.770 10.034 1.00 0.00 C ATOM 202 SG CYS A 17 -12.451 -2.917 8.855 1.00 0.00 S ATOM 0 H CYS A 17 -11.426 -5.728 7.780 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.650 -5.715 10.585 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.735 -3.570 11.044 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.373 -3.353 9.962 1.00 0.00 H new ATOM 0 HG CYS A 17 -13.459 -3.681 8.554 1.00 0.00 H new ATOM 208 N ARG A 18 -12.864 -6.711 11.012 1.00 0.00 N ATOM 209 CA ARG A 18 -14.142 -7.366 11.264 1.00 0.00 C ATOM 210 C ARG A 18 -15.242 -6.336 11.506 1.00 0.00 C ATOM 211 O ARG A 18 -16.348 -6.461 10.981 1.00 0.00 O ATOM 212 CB ARG A 18 -14.031 -8.302 12.469 1.00 0.00 C ATOM 213 CG ARG A 18 -13.034 -9.432 12.272 1.00 0.00 C ATOM 214 CD ARG A 18 -11.625 -9.005 12.654 1.00 0.00 C ATOM 215 NE ARG A 18 -10.829 -10.125 13.149 1.00 0.00 N ATOM 216 CZ ARG A 18 -9.601 -9.994 13.638 1.00 0.00 C ATOM 217 NH1 ARG A 18 -9.031 -8.798 13.697 1.00 0.00 N ATOM 218 NH2 ARG A 18 -8.940 -11.060 14.070 1.00 0.00 N ATOM 0 H ARG A 18 -12.136 -6.930 11.692 1.00 0.00 H new ATOM 0 HA ARG A 18 -14.403 -7.950 10.382 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.741 -7.721 13.344 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -15.012 -8.727 12.680 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.331 -10.290 12.875 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -13.048 -9.754 11.231 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -11.132 -8.565 11.787 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -11.676 -8.230 13.419 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.238 -11.059 13.117 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.536 -7.976 13.366 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.088 -8.701 14.073 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -9.375 -11.982 14.027 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.997 -10.958 14.445 1.00 0.00 H new ATOM 232 N GLN A 19 -14.930 -5.320 12.304 1.00 0.00 N ATOM 233 CA GLN A 19 -15.892 -4.271 12.617 1.00 0.00 C ATOM 234 C GLN A 19 -16.126 -3.369 11.409 1.00 0.00 C ATOM 235 O GLN A 19 -15.198 -2.735 10.905 1.00 0.00 O ATOM 236 CB GLN A 19 -15.403 -3.437 13.803 1.00 0.00 C ATOM 237 CG GLN A 19 -15.180 -4.251 15.067 1.00 0.00 C ATOM 238 CD GLN A 19 -14.667 -3.411 16.219 1.00 0.00 C ATOM 239 OE1 GLN A 19 -15.423 -2.669 16.847 1.00 0.00 O ATOM 240 NE2 GLN A 19 -13.374 -3.522 16.504 1.00 0.00 N ATOM 0 H GLN A 19 -14.018 -5.201 12.745 1.00 0.00 H new ATOM 0 HA GLN A 19 -16.836 -4.747 12.882 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -14.471 -2.943 13.529 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -16.131 -2.652 14.010 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -16.116 -4.727 15.358 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -14.468 -5.050 14.859 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -12.783 -4.149 15.958 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -12.972 -2.980 17.269 1.00 0.00 H new ATOM 249 N LYS A 20 -17.371 -3.317 10.947 1.00 0.00 N ATOM 250 CA LYS A 20 -17.728 -2.493 9.799 1.00 0.00 C ATOM 251 C LYS A 20 -17.357 -1.033 10.040 1.00 0.00 C ATOM 252 O LYS A 20 -16.696 -0.406 9.214 1.00 0.00 O ATOM 253 CB LYS A 20 -19.226 -2.609 9.508 1.00 0.00 C ATOM 254 CG LYS A 20 -19.698 -1.706 8.382 1.00 0.00 C ATOM 255 CD LYS A 20 -19.453 -2.336 7.021 1.00 0.00 C ATOM 256 CE LYS A 20 -19.243 -1.279 5.947 1.00 0.00 C ATOM 257 NZ LYS A 20 -20.449 -0.424 5.767 1.00 0.00 N ATOM 0 H LYS A 20 -18.150 -3.837 11.351 1.00 0.00 H new ATOM 0 HA LYS A 20 -17.168 -2.854 8.936 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -19.460 -3.643 9.255 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -19.783 -2.368 10.413 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -20.761 -1.499 8.502 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -19.179 -0.749 8.440 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -18.578 -2.984 7.071 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -20.301 -2.966 6.752 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -18.391 -0.654 6.214 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -18.998 -1.765 5.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -20.304 0.216 4.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -21.278 -1.026 5.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -20.609 0.137 6.628 1.00 0.00 H new ATOM 271 N ALA A 21 -17.787 -0.499 11.179 1.00 0.00 N ATOM 272 CA ALA A 21 -17.497 0.886 11.530 1.00 0.00 C ATOM 273 C ALA A 21 -16.044 1.235 11.231 1.00 0.00 C ATOM 274 O ALA A 21 -15.758 2.248 10.592 1.00 0.00 O ATOM 275 CB ALA A 21 -17.810 1.134 12.999 1.00 0.00 C ATOM 0 H ALA A 21 -18.337 -1.004 11.874 1.00 0.00 H new ATOM 0 HA ALA A 21 -18.131 1.530 10.920 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -17.589 2.172 13.248 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -18.865 0.933 13.185 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -17.200 0.475 13.617 1.00 0.00 H new ATOM 281 N SER A 22 -15.128 0.391 11.697 1.00 0.00 N ATOM 282 CA SER A 22 -13.703 0.614 11.482 1.00 0.00 C ATOM 283 C SER A 22 -13.405 0.837 10.003 1.00 0.00 C ATOM 284 O SER A 22 -12.658 1.747 9.639 1.00 0.00 O ATOM 285 CB SER A 22 -12.896 -0.576 12.003 1.00 0.00 C ATOM 286 OG SER A 22 -12.872 -0.596 13.420 1.00 0.00 O ATOM 0 H SER A 22 -15.348 -0.453 12.226 1.00 0.00 H new ATOM 0 HA SER A 22 -13.413 1.510 12.032 1.00 0.00 H new ATOM 0 HB2 SER A 22 -13.330 -1.504 11.631 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.877 -0.524 11.620 1.00 0.00 H new ATOM 0 HG SER A 22 -12.351 -1.367 13.728 1.00 0.00 H new ATOM 292 N LEU A 23 -13.993 0.001 9.155 1.00 0.00 N ATOM 293 CA LEU A 23 -13.792 0.106 7.714 1.00 0.00 C ATOM 294 C LEU A 23 -14.115 1.513 7.219 1.00 0.00 C ATOM 295 O LEU A 23 -13.258 2.198 6.663 1.00 0.00 O ATOM 296 CB LEU A 23 -14.662 -0.916 6.981 1.00 0.00 C ATOM 297 CG LEU A 23 -14.279 -1.208 5.530 1.00 0.00 C ATOM 298 CD1 LEU A 23 -12.917 -1.882 5.463 1.00 0.00 C ATOM 299 CD2 LEU A 23 -15.338 -2.072 4.862 1.00 0.00 C ATOM 0 H LEU A 23 -14.613 -0.757 9.440 1.00 0.00 H new ATOM 0 HA LEU A 23 -12.743 -0.102 7.504 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -14.634 -1.852 7.538 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -15.694 -0.564 6.999 1.00 0.00 H new ATOM 0 HG LEU A 23 -14.220 -0.262 4.992 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -12.661 -2.082 4.423 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -12.165 -1.227 5.902 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -12.948 -2.821 6.016 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -15.048 -2.270 3.830 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -15.430 -3.015 5.400 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -16.295 -1.551 4.877 1.00 0.00 H new ATOM 311 N ASN A 24 -15.356 1.937 7.429 1.00 0.00 N ATOM 312 CA ASN A 24 -15.792 3.263 7.006 1.00 0.00 C ATOM 313 C ASN A 24 -14.780 4.327 7.422 1.00 0.00 C ATOM 314 O ASN A 24 -14.284 5.085 6.589 1.00 0.00 O ATOM 315 CB ASN A 24 -17.163 3.587 7.603 1.00 0.00 C ATOM 316 CG ASN A 24 -18.301 3.002 6.789 1.00 0.00 C ATOM 317 OD1 ASN A 24 -18.298 3.069 5.560 1.00 0.00 O ATOM 318 ND2 ASN A 24 -19.283 2.425 7.473 1.00 0.00 N ATOM 0 H ASN A 24 -16.078 1.382 7.889 1.00 0.00 H new ATOM 0 HA ASN A 24 -15.867 3.263 5.919 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -17.213 3.202 8.621 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -17.283 4.669 7.665 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -20.076 2.015 6.979 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -19.244 2.392 8.492 1.00 0.00 H new ATOM 325 N TRP A 25 -14.479 4.375 8.714 1.00 0.00 N ATOM 326 CA TRP A 25 -13.526 5.346 9.241 1.00 0.00 C ATOM 327 C TRP A 25 -12.166 5.192 8.569 1.00 0.00 C ATOM 328 O TRP A 25 -11.386 6.142 8.499 1.00 0.00 O ATOM 329 CB TRP A 25 -13.382 5.181 10.755 1.00 0.00 C ATOM 330 CG TRP A 25 -12.228 5.945 11.329 1.00 0.00 C ATOM 331 CD1 TRP A 25 -10.903 5.636 11.215 1.00 0.00 C ATOM 332 CD2 TRP A 25 -12.297 7.145 12.107 1.00 0.00 C ATOM 333 NE1 TRP A 25 -10.143 6.571 11.876 1.00 0.00 N ATOM 334 CE2 TRP A 25 -10.975 7.507 12.431 1.00 0.00 C ATOM 335 CE3 TRP A 25 -13.346 7.949 12.560 1.00 0.00 C ATOM 336 CZ2 TRP A 25 -10.677 8.638 13.188 1.00 0.00 C ATOM 337 CZ3 TRP A 25 -13.049 9.070 13.312 1.00 0.00 C ATOM 338 CH2 TRP A 25 -11.724 9.407 13.619 1.00 0.00 C ATOM 0 H TRP A 25 -14.880 3.754 9.416 1.00 0.00 H new ATOM 0 HA TRP A 25 -13.906 6.345 9.027 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -14.302 5.510 11.238 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -13.260 4.123 10.988 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -10.510 4.782 10.683 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -9.125 6.568 11.942 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -14.370 7.699 12.327 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -9.656 8.899 13.426 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -13.852 9.697 13.669 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -11.525 10.291 14.207 1.00 0.00 H new ATOM 349 N HIS A 26 -11.886 3.989 8.077 1.00 0.00 N ATOM 350 CA HIS A 26 -10.619 3.712 7.410 1.00 0.00 C ATOM 351 C HIS A 26 -10.687 4.092 5.934 1.00 0.00 C ATOM 352 O HIS A 26 -9.661 4.324 5.296 1.00 0.00 O ATOM 353 CB HIS A 26 -10.257 2.233 7.551 1.00 0.00 C ATOM 354 CG HIS A 26 -9.341 1.735 6.475 1.00 0.00 C ATOM 355 ND1 HIS A 26 -7.983 1.977 6.472 1.00 0.00 N ATOM 356 CD2 HIS A 26 -9.594 1.004 5.365 1.00 0.00 C ATOM 357 CE1 HIS A 26 -7.441 1.418 5.405 1.00 0.00 C ATOM 358 NE2 HIS A 26 -8.397 0.820 4.717 1.00 0.00 N ATOM 0 H HIS A 26 -12.519 3.191 8.128 1.00 0.00 H new ATOM 0 HA HIS A 26 -9.846 4.315 7.887 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -9.785 2.074 8.521 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -11.172 1.641 7.541 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -10.558 0.634 5.048 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -6.394 1.445 5.140 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -8.267 0.305 3.846 1.00 0.00 H new ATOM 366 N GLN A 27 -11.903 4.154 5.399 1.00 0.00 N ATOM 367 CA GLN A 27 -12.104 4.505 3.998 1.00 0.00 C ATOM 368 C GLN A 27 -12.219 6.016 3.827 1.00 0.00 C ATOM 369 O GLN A 27 -11.671 6.587 2.884 1.00 0.00 O ATOM 370 CB GLN A 27 -13.358 3.820 3.454 1.00 0.00 C ATOM 371 CG GLN A 27 -13.278 2.302 3.467 1.00 0.00 C ATOM 372 CD GLN A 27 -14.538 1.646 2.939 1.00 0.00 C ATOM 373 OE1 GLN A 27 -15.557 2.307 2.733 1.00 0.00 O ATOM 374 NE2 GLN A 27 -14.477 0.339 2.716 1.00 0.00 N ATOM 0 H GLN A 27 -12.763 3.966 5.914 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.237 4.159 3.434 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -14.219 4.135 4.044 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -13.532 4.157 2.432 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -12.427 1.982 2.866 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -13.095 1.960 4.486 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -13.613 -0.170 2.900 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -15.295 -0.156 2.360 1.00 0.00 H new ATOM 383 N ARG A 28 -12.936 6.657 4.744 1.00 0.00 N ATOM 384 CA ARG A 28 -13.125 8.102 4.693 1.00 0.00 C ATOM 385 C ARG A 28 -11.801 8.814 4.431 1.00 0.00 C ATOM 386 O ARG A 28 -11.748 9.797 3.691 1.00 0.00 O ATOM 387 CB ARG A 28 -13.736 8.604 6.003 1.00 0.00 C ATOM 388 CG ARG A 28 -12.733 8.714 7.140 1.00 0.00 C ATOM 389 CD ARG A 28 -13.423 9.003 8.464 1.00 0.00 C ATOM 390 NE ARG A 28 -13.534 10.436 8.722 1.00 0.00 N ATOM 391 CZ ARG A 28 -12.677 11.117 9.474 1.00 0.00 C ATOM 392 NH1 ARG A 28 -11.650 10.498 10.040 1.00 0.00 N ATOM 393 NH2 ARG A 28 -12.845 12.420 9.661 1.00 0.00 N ATOM 0 H ARG A 28 -13.396 6.199 5.531 1.00 0.00 H new ATOM 0 HA ARG A 28 -13.807 8.326 3.873 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -14.188 9.581 5.832 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -14.539 7.930 6.302 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -12.167 7.786 7.218 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -12.018 9.507 6.920 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -14.418 8.557 8.459 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -12.866 8.531 9.274 1.00 0.00 H new ATOM 0 HE ARG A 28 -14.313 10.942 8.301 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -11.517 9.497 9.898 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -10.993 11.023 10.617 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -13.633 12.900 9.227 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -12.186 12.941 10.239 1.00 0.00 H new ATOM 407 N LYS A 29 -10.734 8.313 5.043 1.00 0.00 N ATOM 408 CA LYS A 29 -9.409 8.899 4.876 1.00 0.00 C ATOM 409 C LYS A 29 -8.883 8.661 3.464 1.00 0.00 C ATOM 410 O LYS A 29 -8.241 9.531 2.875 1.00 0.00 O ATOM 411 CB LYS A 29 -8.436 8.312 5.901 1.00 0.00 C ATOM 412 CG LYS A 29 -8.189 6.824 5.721 1.00 0.00 C ATOM 413 CD LYS A 29 -6.958 6.367 6.486 1.00 0.00 C ATOM 414 CE LYS A 29 -7.088 4.921 6.940 1.00 0.00 C ATOM 415 NZ LYS A 29 -5.759 4.276 7.125 1.00 0.00 N ATOM 0 H LYS A 29 -10.761 7.501 5.660 1.00 0.00 H new ATOM 0 HA LYS A 29 -9.491 9.974 5.037 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.485 8.841 5.832 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.827 8.489 6.903 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.060 6.265 6.064 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.064 6.600 4.662 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.076 6.473 5.855 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.808 7.010 7.354 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.644 4.883 7.877 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.665 4.360 6.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -5.860 3.244 7.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -5.103 4.615 6.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -5.384 4.518 8.064 1.00 0.00 H new ATOM 429 N HIS A 30 -9.159 7.478 2.926 1.00 0.00 N ATOM 430 CA HIS A 30 -8.715 7.126 1.582 1.00 0.00 C ATOM 431 C HIS A 30 -9.213 8.145 0.561 1.00 0.00 C ATOM 432 O HIS A 30 -8.491 8.514 -0.365 1.00 0.00 O ATOM 433 CB HIS A 30 -9.209 5.729 1.207 1.00 0.00 C ATOM 434 CG HIS A 30 -8.306 4.629 1.673 1.00 0.00 C ATOM 435 ND1 HIS A 30 -6.931 4.735 1.675 1.00 0.00 N ATOM 436 CD2 HIS A 30 -8.587 3.396 2.155 1.00 0.00 C ATOM 437 CE1 HIS A 30 -6.406 3.614 2.137 1.00 0.00 C ATOM 438 NE2 HIS A 30 -7.390 2.785 2.436 1.00 0.00 N ATOM 0 H HIS A 30 -9.688 6.746 3.400 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.625 7.132 1.574 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -10.201 5.578 1.632 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -9.313 5.668 0.124 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -9.570 2.971 2.293 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -5.352 3.410 2.251 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -7.279 1.844 2.814 1.00 0.00 H new ATOM 521 N LEU A 37 -1.990 12.083 -3.000 1.00 0.00 N ATOM 522 CA LEU A 37 -0.984 11.396 -3.803 1.00 0.00 C ATOM 523 C LEU A 37 -0.774 12.107 -5.136 1.00 0.00 C ATOM 524 O LEU A 37 -1.707 12.255 -5.925 1.00 0.00 O ATOM 525 CB LEU A 37 -1.399 9.944 -4.045 1.00 0.00 C ATOM 526 CG LEU A 37 -2.059 9.229 -2.866 1.00 0.00 C ATOM 527 CD1 LEU A 37 -2.701 7.928 -3.321 1.00 0.00 C ATOM 528 CD2 LEU A 37 -1.043 8.968 -1.764 1.00 0.00 C ATOM 0 HA LEU A 37 -0.043 11.410 -3.252 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -2.087 9.920 -4.890 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.515 9.378 -4.338 1.00 0.00 H new ATOM 0 HG LEU A 37 -2.841 9.875 -2.466 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -3.165 7.434 -2.468 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -3.460 8.141 -4.074 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.939 7.276 -3.747 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -1.531 8.458 -0.933 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.239 8.343 -2.151 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.631 9.916 -1.417 1.00 0.00 H new ATOM 540 N ARG A 38 0.458 12.542 -5.381 1.00 0.00 N ATOM 541 CA ARG A 38 0.791 13.235 -6.620 1.00 0.00 C ATOM 542 C ARG A 38 1.831 12.454 -7.418 1.00 0.00 C ATOM 543 O ARG A 38 1.853 12.507 -8.648 1.00 0.00 O ATOM 544 CB ARG A 38 1.315 14.640 -6.317 1.00 0.00 C ATOM 545 CG ARG A 38 0.612 15.314 -5.151 1.00 0.00 C ATOM 546 CD ARG A 38 1.370 15.108 -3.849 1.00 0.00 C ATOM 547 NE ARG A 38 0.755 15.827 -2.737 1.00 0.00 N ATOM 548 CZ ARG A 38 1.448 16.455 -1.794 1.00 0.00 C ATOM 549 NH1 ARG A 38 2.774 16.453 -1.829 1.00 0.00 N ATOM 550 NH2 ARG A 38 0.816 17.088 -0.814 1.00 0.00 N ATOM 0 H ARG A 38 1.242 12.427 -4.738 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.117 13.313 -7.219 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.382 14.582 -6.102 1.00 0.00 H new ATOM 0 HB3 ARG A 38 1.202 15.260 -7.206 1.00 0.00 H new ATOM 0 HG2 ARG A 38 0.514 16.381 -5.351 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.397 14.914 -5.053 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.407 14.044 -3.616 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.400 15.444 -3.972 1.00 0.00 H new ATOM 0 HE ARG A 38 -0.263 15.848 -2.681 1.00 0.00 H new ATOM 0 HH11 ARG A 38 3.264 15.968 -2.581 1.00 0.00 H new ATOM 0 HH12 ARG A 38 3.304 16.936 -1.104 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -0.204 17.093 -0.784 1.00 0.00 H new ATOM 0 HH22 ARG A 38 1.350 17.570 -0.091 1.00 0.00 H new ATOM 564 N PHE A 39 2.691 11.729 -6.710 1.00 0.00 N ATOM 565 CA PHE A 39 3.734 10.938 -7.351 1.00 0.00 C ATOM 566 C PHE A 39 3.311 9.477 -7.473 1.00 0.00 C ATOM 567 O PHE A 39 3.357 8.709 -6.512 1.00 0.00 O ATOM 568 CB PHE A 39 5.040 11.039 -6.560 1.00 0.00 C ATOM 569 CG PHE A 39 5.390 12.443 -6.158 1.00 0.00 C ATOM 570 CD1 PHE A 39 4.726 13.065 -5.113 1.00 0.00 C ATOM 571 CD2 PHE A 39 6.385 13.140 -6.824 1.00 0.00 C ATOM 572 CE1 PHE A 39 5.046 14.357 -4.742 1.00 0.00 C ATOM 573 CE2 PHE A 39 6.710 14.433 -6.457 1.00 0.00 C ATOM 574 CZ PHE A 39 6.040 15.041 -5.414 1.00 0.00 C ATOM 0 H PHE A 39 2.686 11.673 -5.692 1.00 0.00 H new ATOM 0 HA PHE A 39 3.893 11.337 -8.353 1.00 0.00 H new ATOM 0 HB2 PHE A 39 4.962 10.422 -5.665 1.00 0.00 H new ATOM 0 HB3 PHE A 39 5.852 10.628 -7.160 1.00 0.00 H new ATOM 0 HD1 PHE A 39 3.950 12.534 -4.582 1.00 0.00 H new ATOM 0 HD2 PHE A 39 6.913 12.668 -7.639 1.00 0.00 H new ATOM 0 HE1 PHE A 39 4.519 14.832 -3.927 1.00 0.00 H new ATOM 0 HE2 PHE A 39 7.486 14.966 -6.985 1.00 0.00 H new ATOM 0 HZ PHE A 39 6.293 16.050 -5.124 1.00 0.00 H new ATOM 584 N PRO A 40 2.889 9.083 -8.684 1.00 0.00 N ATOM 585 CA PRO A 40 2.450 7.712 -8.962 1.00 0.00 C ATOM 586 C PRO A 40 3.604 6.716 -8.932 1.00 0.00 C ATOM 587 O PRO A 40 4.769 7.103 -8.830 1.00 0.00 O ATOM 588 CB PRO A 40 1.862 7.807 -10.372 1.00 0.00 C ATOM 589 CG PRO A 40 2.552 8.972 -10.993 1.00 0.00 C ATOM 590 CD PRO A 40 2.809 9.945 -9.875 1.00 0.00 C ATOM 0 HA PRO A 40 1.744 7.351 -8.214 1.00 0.00 H new ATOM 0 HB2 PRO A 40 2.041 6.893 -10.938 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.783 7.956 -10.342 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.485 8.666 -11.466 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.934 9.424 -11.769 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.733 10.501 -10.031 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.007 10.678 -9.788 1.00 0.00 H new ATOM 598 N CYS A 41 3.274 5.432 -9.021 1.00 0.00 N ATOM 599 CA CYS A 41 4.282 4.380 -9.005 1.00 0.00 C ATOM 600 C CYS A 41 4.449 3.765 -10.391 1.00 0.00 C ATOM 601 O CYS A 41 3.599 3.002 -10.848 1.00 0.00 O ATOM 602 CB CYS A 41 3.901 3.295 -7.996 1.00 0.00 C ATOM 603 SG CYS A 41 5.238 2.111 -7.635 1.00 0.00 S ATOM 0 H CYS A 41 2.315 5.095 -9.105 1.00 0.00 H new ATOM 0 HA CYS A 41 5.231 4.826 -8.708 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.592 3.772 -7.066 1.00 0.00 H new ATOM 0 HB3 CYS A 41 3.038 2.748 -8.376 1.00 0.00 H new ATOM 0 HG CYS A 41 6.173 2.706 -6.955 1.00 0.00 H new ATOM 608 N GLU A 42 5.551 4.102 -11.053 1.00 0.00 N ATOM 609 CA GLU A 42 5.829 3.584 -12.387 1.00 0.00 C ATOM 610 C GLU A 42 6.059 2.075 -12.348 1.00 0.00 C ATOM 611 O GLU A 42 6.269 1.441 -13.381 1.00 0.00 O ATOM 612 CB GLU A 42 7.053 4.281 -12.985 1.00 0.00 C ATOM 613 CG GLU A 42 8.362 3.890 -12.320 1.00 0.00 C ATOM 614 CD GLU A 42 9.561 4.098 -13.225 1.00 0.00 C ATOM 615 OE1 GLU A 42 9.687 5.199 -13.801 1.00 0.00 O ATOM 616 OE2 GLU A 42 10.374 3.159 -13.357 1.00 0.00 O ATOM 0 H GLU A 42 6.266 4.731 -10.687 1.00 0.00 H new ATOM 0 HA GLU A 42 4.961 3.787 -13.015 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.111 4.046 -14.048 1.00 0.00 H new ATOM 0 HB3 GLU A 42 6.922 5.360 -12.904 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.492 4.476 -11.410 1.00 0.00 H new ATOM 0 HG3 GLU A 42 8.315 2.843 -12.021 1.00 0.00 H new ATOM 623 N PHE A 43 6.017 1.508 -11.147 1.00 0.00 N ATOM 624 CA PHE A 43 6.221 0.075 -10.971 1.00 0.00 C ATOM 625 C PHE A 43 4.894 -0.675 -11.030 1.00 0.00 C ATOM 626 O PHE A 43 4.745 -1.639 -11.782 1.00 0.00 O ATOM 627 CB PHE A 43 6.918 -0.202 -9.637 1.00 0.00 C ATOM 628 CG PHE A 43 8.415 -0.257 -9.742 1.00 0.00 C ATOM 629 CD1 PHE A 43 9.047 -1.387 -10.235 1.00 0.00 C ATOM 630 CD2 PHE A 43 9.190 0.822 -9.348 1.00 0.00 C ATOM 631 CE1 PHE A 43 10.425 -1.441 -10.333 1.00 0.00 C ATOM 632 CE2 PHE A 43 10.568 0.774 -9.445 1.00 0.00 C ATOM 633 CZ PHE A 43 11.186 -0.359 -9.937 1.00 0.00 C ATOM 0 H PHE A 43 5.844 2.019 -10.281 1.00 0.00 H new ATOM 0 HA PHE A 43 6.854 -0.279 -11.784 1.00 0.00 H new ATOM 0 HB2 PHE A 43 6.640 0.574 -8.923 1.00 0.00 H new ATOM 0 HB3 PHE A 43 6.555 -1.148 -9.236 1.00 0.00 H new ATOM 0 HD1 PHE A 43 8.456 -2.236 -10.546 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.712 1.710 -8.961 1.00 0.00 H new ATOM 0 HE1 PHE A 43 10.905 -2.328 -10.719 1.00 0.00 H new ATOM 0 HE2 PHE A 43 11.161 1.622 -9.136 1.00 0.00 H new ATOM 0 HZ PHE A 43 12.263 -0.399 -10.012 1.00 0.00 H new ATOM 643 N CYS A 44 3.932 -0.227 -10.230 1.00 0.00 N ATOM 644 CA CYS A 44 2.617 -0.855 -10.189 1.00 0.00 C ATOM 645 C CYS A 44 1.532 0.126 -10.626 1.00 0.00 C ATOM 646 O CYS A 44 0.560 -0.256 -11.276 1.00 0.00 O ATOM 647 CB CYS A 44 2.318 -1.369 -8.780 1.00 0.00 C ATOM 648 SG CYS A 44 2.332 -0.076 -7.498 1.00 0.00 S ATOM 0 H CYS A 44 4.039 0.569 -9.601 1.00 0.00 H new ATOM 0 HA CYS A 44 2.622 -1.697 -10.882 1.00 0.00 H new ATOM 0 HB2 CYS A 44 1.342 -1.854 -8.781 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.052 -2.132 -8.520 1.00 0.00 H new ATOM 0 HG CYS A 44 3.413 0.637 -7.612 1.00 0.00 H new ATOM 653 N GLY A 45 1.707 1.393 -10.262 1.00 0.00 N ATOM 654 CA GLY A 45 0.736 2.409 -10.624 1.00 0.00 C ATOM 655 C GLY A 45 0.218 3.172 -9.421 1.00 0.00 C ATOM 656 O GLY A 45 -0.474 4.180 -9.565 1.00 0.00 O ATOM 0 H GLY A 45 2.503 1.734 -9.723 1.00 0.00 H new ATOM 0 HA2 GLY A 45 1.191 3.108 -11.325 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.101 1.939 -11.140 1.00 0.00 H new ATOM 660 N LYS A 46 0.552 2.689 -8.229 1.00 0.00 N ATOM 661 CA LYS A 46 0.117 3.331 -6.994 1.00 0.00 C ATOM 662 C LYS A 46 0.477 4.814 -6.995 1.00 0.00 C ATOM 663 O LYS A 46 1.048 5.322 -7.959 1.00 0.00 O ATOM 664 CB LYS A 46 0.753 2.642 -5.785 1.00 0.00 C ATOM 665 CG LYS A 46 -0.045 1.456 -5.271 1.00 0.00 C ATOM 666 CD LYS A 46 0.611 0.828 -4.053 1.00 0.00 C ATOM 667 CE LYS A 46 0.146 1.492 -2.766 1.00 0.00 C ATOM 668 NZ LYS A 46 -1.233 1.071 -2.392 1.00 0.00 N ATOM 0 H LYS A 46 1.123 1.855 -8.092 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.967 3.238 -6.929 1.00 0.00 H new ATOM 0 HB2 LYS A 46 1.754 2.306 -6.054 1.00 0.00 H new ATOM 0 HB3 LYS A 46 0.866 3.369 -4.981 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.054 1.779 -5.016 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.139 0.710 -6.060 1.00 0.00 H new ATOM 0 HD2 LYS A 46 0.377 -0.236 -4.020 1.00 0.00 H new ATOM 0 HD3 LYS A 46 1.694 0.913 -4.137 1.00 0.00 H new ATOM 0 HE2 LYS A 46 0.834 1.241 -1.959 1.00 0.00 H new ATOM 0 HE3 LYS A 46 0.176 2.575 -2.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -1.450 1.407 -1.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -1.915 1.478 -3.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -1.299 0.033 -2.419 1.00 0.00 H new ATOM 682 N ARG A 47 0.141 5.500 -5.908 1.00 0.00 N ATOM 683 CA ARG A 47 0.429 6.924 -5.784 1.00 0.00 C ATOM 684 C ARG A 47 0.735 7.293 -4.335 1.00 0.00 C ATOM 685 O ARG A 47 0.140 6.746 -3.406 1.00 0.00 O ATOM 686 CB ARG A 47 -0.752 7.752 -6.294 1.00 0.00 C ATOM 687 CG ARG A 47 -1.090 7.495 -7.754 1.00 0.00 C ATOM 688 CD ARG A 47 -2.345 8.243 -8.174 1.00 0.00 C ATOM 689 NE ARG A 47 -2.325 8.592 -9.593 1.00 0.00 N ATOM 690 CZ ARG A 47 -1.619 9.599 -10.092 1.00 0.00 C ATOM 691 NH1 ARG A 47 -0.878 10.354 -9.293 1.00 0.00 N ATOM 692 NH2 ARG A 47 -1.652 9.853 -11.394 1.00 0.00 N ATOM 0 H ARG A 47 -0.331 5.093 -5.100 1.00 0.00 H new ATOM 0 HA ARG A 47 1.307 7.145 -6.390 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -1.628 7.535 -5.683 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.527 8.810 -6.163 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.254 7.803 -8.382 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -1.232 6.426 -7.913 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -3.221 7.629 -7.964 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -2.442 9.151 -7.579 1.00 0.00 H new ATOM 0 HE ARG A 47 -2.884 8.031 -10.235 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -0.849 10.162 -8.292 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -0.337 11.127 -9.680 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -2.220 9.274 -12.012 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -1.109 10.627 -11.777 1.00 0.00 H new ATOM 706 N PHE A 48 1.665 8.223 -4.151 1.00 0.00 N ATOM 707 CA PHE A 48 2.051 8.664 -2.815 1.00 0.00 C ATOM 708 C PHE A 48 2.081 10.188 -2.733 1.00 0.00 C ATOM 709 O PHE A 48 2.416 10.865 -3.705 1.00 0.00 O ATOM 710 CB PHE A 48 3.422 8.095 -2.443 1.00 0.00 C ATOM 711 CG PHE A 48 3.473 6.594 -2.464 1.00 0.00 C ATOM 712 CD1 PHE A 48 3.301 5.898 -3.650 1.00 0.00 C ATOM 713 CD2 PHE A 48 3.694 5.879 -1.298 1.00 0.00 C ATOM 714 CE1 PHE A 48 3.348 4.517 -3.672 1.00 0.00 C ATOM 715 CE2 PHE A 48 3.741 4.497 -1.314 1.00 0.00 C ATOM 716 CZ PHE A 48 3.569 3.816 -2.503 1.00 0.00 C ATOM 0 H PHE A 48 2.166 8.686 -4.909 1.00 0.00 H new ATOM 0 HA PHE A 48 1.308 8.294 -2.109 1.00 0.00 H new ATOM 0 HB2 PHE A 48 4.169 8.486 -3.134 1.00 0.00 H new ATOM 0 HB3 PHE A 48 3.695 8.446 -1.448 1.00 0.00 H new ATOM 0 HD1 PHE A 48 3.128 6.441 -4.567 1.00 0.00 H new ATOM 0 HD2 PHE A 48 3.831 6.407 -0.366 1.00 0.00 H new ATOM 0 HE1 PHE A 48 3.212 3.986 -4.603 1.00 0.00 H new ATOM 0 HE2 PHE A 48 3.912 3.951 -0.398 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.607 2.737 -2.519 1.00 0.00 H new ATOM 726 N GLU A 49 1.729 10.719 -1.567 1.00 0.00 N ATOM 727 CA GLU A 49 1.714 12.162 -1.358 1.00 0.00 C ATOM 728 C GLU A 49 3.069 12.775 -1.700 1.00 0.00 C ATOM 729 O GLU A 49 3.173 13.972 -1.967 1.00 0.00 O ATOM 730 CB GLU A 49 1.347 12.486 0.091 1.00 0.00 C ATOM 731 CG GLU A 49 2.038 11.594 1.109 1.00 0.00 C ATOM 732 CD GLU A 49 2.289 12.299 2.427 1.00 0.00 C ATOM 733 OE1 GLU A 49 1.401 13.053 2.877 1.00 0.00 O ATOM 734 OE2 GLU A 49 3.376 12.097 3.010 1.00 0.00 O ATOM 0 H GLU A 49 1.450 10.172 -0.753 1.00 0.00 H new ATOM 0 HA GLU A 49 0.962 12.591 -2.020 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.603 13.525 0.298 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.268 12.393 0.213 1.00 0.00 H new ATOM 0 HG2 GLU A 49 1.427 10.709 1.285 1.00 0.00 H new ATOM 0 HG3 GLU A 49 2.987 11.249 0.699 1.00 0.00 H new ATOM 741 N LYS A 50 4.107 11.945 -1.690 1.00 0.00 N ATOM 742 CA LYS A 50 5.456 12.402 -2.000 1.00 0.00 C ATOM 743 C LYS A 50 6.295 11.269 -2.582 1.00 0.00 C ATOM 744 O LYS A 50 5.957 10.091 -2.464 1.00 0.00 O ATOM 745 CB LYS A 50 6.130 12.956 -0.742 1.00 0.00 C ATOM 746 CG LYS A 50 5.606 12.347 0.547 1.00 0.00 C ATOM 747 CD LYS A 50 6.376 12.853 1.755 1.00 0.00 C ATOM 748 CE LYS A 50 6.403 11.819 2.871 1.00 0.00 C ATOM 749 NZ LYS A 50 7.598 11.979 3.745 1.00 0.00 N ATOM 0 H LYS A 50 4.039 10.951 -1.470 1.00 0.00 H new ATOM 0 HA LYS A 50 5.382 13.194 -2.745 1.00 0.00 H new ATOM 0 HB2 LYS A 50 7.204 12.779 -0.807 1.00 0.00 H new ATOM 0 HB3 LYS A 50 5.986 14.036 -0.709 1.00 0.00 H new ATOM 0 HG2 LYS A 50 4.549 12.588 0.661 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.682 11.261 0.495 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.396 13.099 1.461 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.919 13.773 2.120 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.498 11.910 3.472 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.400 10.818 2.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 7.580 11.257 4.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.462 11.868 3.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.588 12.925 4.177 1.00 0.00 H new ATOM 763 N PRO A 51 7.416 11.630 -3.223 1.00 0.00 N ATOM 764 CA PRO A 51 8.327 10.658 -3.834 1.00 0.00 C ATOM 765 C PRO A 51 9.073 9.829 -2.794 1.00 0.00 C ATOM 766 O PRO A 51 9.206 8.613 -2.934 1.00 0.00 O ATOM 767 CB PRO A 51 9.305 11.533 -4.621 1.00 0.00 C ATOM 768 CG PRO A 51 9.281 12.849 -3.923 1.00 0.00 C ATOM 769 CD PRO A 51 7.881 13.016 -3.401 1.00 0.00 C ATOM 0 HA PRO A 51 7.795 9.932 -4.448 1.00 0.00 H new ATOM 0 HB2 PRO A 51 10.307 11.104 -4.623 1.00 0.00 H new ATOM 0 HB3 PRO A 51 8.999 11.631 -5.662 1.00 0.00 H new ATOM 0 HG2 PRO A 51 10.006 12.872 -3.109 1.00 0.00 H new ATOM 0 HG3 PRO A 51 9.542 13.658 -4.606 1.00 0.00 H new ATOM 0 HD2 PRO A 51 7.866 13.569 -2.462 1.00 0.00 H new ATOM 0 HD3 PRO A 51 7.253 13.564 -4.104 1.00 0.00 H new ATOM 777 N ASP A 52 9.557 10.494 -1.751 1.00 0.00 N ATOM 778 CA ASP A 52 10.288 9.818 -0.685 1.00 0.00 C ATOM 779 C ASP A 52 9.621 8.495 -0.322 1.00 0.00 C ATOM 780 O ASP A 52 10.296 7.497 -0.069 1.00 0.00 O ATOM 781 CB ASP A 52 10.376 10.715 0.551 1.00 0.00 C ATOM 782 CG ASP A 52 11.406 10.226 1.549 1.00 0.00 C ATOM 783 OD1 ASP A 52 11.269 9.081 2.029 1.00 0.00 O ATOM 784 OD2 ASP A 52 12.349 10.987 1.852 1.00 0.00 O ATOM 0 H ASP A 52 9.456 11.501 -1.621 1.00 0.00 H new ATOM 0 HA ASP A 52 11.295 9.609 -1.045 1.00 0.00 H new ATOM 0 HB2 ASP A 52 10.627 11.730 0.243 1.00 0.00 H new ATOM 0 HB3 ASP A 52 9.400 10.760 1.034 1.00 0.00 H new ATOM 789 N SER A 53 8.292 8.495 -0.299 1.00 0.00 N ATOM 790 CA SER A 53 7.533 7.297 0.037 1.00 0.00 C ATOM 791 C SER A 53 7.438 6.359 -1.162 1.00 0.00 C ATOM 792 O SER A 53 7.308 5.145 -1.007 1.00 0.00 O ATOM 793 CB SER A 53 6.130 7.673 0.517 1.00 0.00 C ATOM 794 OG SER A 53 6.172 8.255 1.808 1.00 0.00 O ATOM 0 H SER A 53 7.719 9.312 -0.509 1.00 0.00 H new ATOM 0 HA SER A 53 8.057 6.779 0.840 1.00 0.00 H new ATOM 0 HB2 SER A 53 5.677 8.372 -0.186 1.00 0.00 H new ATOM 0 HB3 SER A 53 5.498 6.785 0.535 1.00 0.00 H new ATOM 0 HG SER A 53 5.263 8.488 2.092 1.00 0.00 H new ATOM 800 N VAL A 54 7.504 6.932 -2.360 1.00 0.00 N ATOM 801 CA VAL A 54 7.427 6.150 -3.588 1.00 0.00 C ATOM 802 C VAL A 54 8.698 5.337 -3.802 1.00 0.00 C ATOM 803 O VAL A 54 8.660 4.240 -4.358 1.00 0.00 O ATOM 804 CB VAL A 54 7.193 7.051 -4.814 1.00 0.00 C ATOM 805 CG1 VAL A 54 7.911 6.491 -6.033 1.00 0.00 C ATOM 806 CG2 VAL A 54 5.704 7.205 -5.086 1.00 0.00 C ATOM 0 H VAL A 54 7.611 7.936 -2.506 1.00 0.00 H new ATOM 0 HA VAL A 54 6.580 5.472 -3.479 1.00 0.00 H new ATOM 0 HB VAL A 54 7.604 8.038 -4.601 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.734 7.141 -6.890 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.981 6.438 -5.832 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.533 5.492 -6.251 1.00 0.00 H new ATOM 0 HG21 VAL A 54 5.557 7.845 -5.956 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.266 6.226 -5.278 1.00 0.00 H new ATOM 0 HG23 VAL A 54 5.220 7.655 -4.219 1.00 0.00 H new ATOM 816 N ALA A 55 9.825 5.883 -3.357 1.00 0.00 N ATOM 817 CA ALA A 55 11.109 5.208 -3.498 1.00 0.00 C ATOM 818 C ALA A 55 11.222 4.035 -2.531 1.00 0.00 C ATOM 819 O ALA A 55 11.778 2.990 -2.870 1.00 0.00 O ATOM 820 CB ALA A 55 12.250 6.191 -3.274 1.00 0.00 C ATOM 0 H ALA A 55 9.875 6.791 -2.896 1.00 0.00 H new ATOM 0 HA ALA A 55 11.175 4.816 -4.513 1.00 0.00 H new ATOM 0 HB1 ALA A 55 13.203 5.673 -3.382 1.00 0.00 H new ATOM 0 HB2 ALA A 55 12.188 6.994 -4.008 1.00 0.00 H new ATOM 0 HB3 ALA A 55 12.177 6.611 -2.271 1.00 0.00 H new ATOM 826 N ALA A 56 10.691 4.214 -1.326 1.00 0.00 N ATOM 827 CA ALA A 56 10.731 3.170 -0.310 1.00 0.00 C ATOM 828 C ALA A 56 9.751 2.048 -0.638 1.00 0.00 C ATOM 829 O ALA A 56 10.051 0.870 -0.439 1.00 0.00 O ATOM 830 CB ALA A 56 10.426 3.754 1.061 1.00 0.00 C ATOM 0 H ALA A 56 10.228 5.073 -1.030 1.00 0.00 H new ATOM 0 HA ALA A 56 11.736 2.749 -0.297 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.460 2.962 1.809 1.00 0.00 H new ATOM 0 HB2 ALA A 56 11.167 4.516 1.305 1.00 0.00 H new ATOM 0 HB3 ALA A 56 9.433 4.203 1.052 1.00 0.00 H new ATOM 836 N HIS A 57 8.579 2.420 -1.141 1.00 0.00 N ATOM 837 CA HIS A 57 7.554 1.444 -1.496 1.00 0.00 C ATOM 838 C HIS A 57 8.097 0.426 -2.495 1.00 0.00 C ATOM 839 O HIS A 57 7.722 -0.746 -2.466 1.00 0.00 O ATOM 840 CB HIS A 57 6.331 2.149 -2.083 1.00 0.00 C ATOM 841 CG HIS A 57 5.536 1.290 -3.018 1.00 0.00 C ATOM 842 ND1 HIS A 57 4.808 0.196 -2.600 1.00 0.00 N ATOM 843 CD2 HIS A 57 5.357 1.370 -4.357 1.00 0.00 C ATOM 844 CE1 HIS A 57 4.216 -0.360 -3.642 1.00 0.00 C ATOM 845 NE2 HIS A 57 4.533 0.333 -4.721 1.00 0.00 N ATOM 0 H HIS A 57 8.315 3.390 -1.312 1.00 0.00 H new ATOM 0 HA HIS A 57 7.259 0.916 -0.589 1.00 0.00 H new ATOM 0 HB2 HIS A 57 5.686 2.479 -1.268 1.00 0.00 H new ATOM 0 HB3 HIS A 57 6.657 3.044 -2.613 1.00 0.00 H new ATOM 0 HD2 HIS A 57 5.783 2.111 -5.017 1.00 0.00 H new ATOM 0 HE1 HIS A 57 3.581 -1.233 -3.616 1.00 0.00 H new ATOM 0 HE2 HIS A 57 4.217 0.131 -5.670 1.00 0.00 H new ATOM 853 N ARG A 58 8.980 0.882 -3.377 1.00 0.00 N ATOM 854 CA ARG A 58 9.573 0.012 -4.385 1.00 0.00 C ATOM 855 C ARG A 58 10.594 -0.932 -3.756 1.00 0.00 C ATOM 856 O ARG A 58 10.946 -1.958 -4.338 1.00 0.00 O ATOM 857 CB ARG A 58 10.240 0.845 -5.481 1.00 0.00 C ATOM 858 CG ARG A 58 9.294 1.817 -6.167 1.00 0.00 C ATOM 859 CD ARG A 58 10.031 3.047 -6.674 1.00 0.00 C ATOM 860 NE ARG A 58 9.131 3.995 -7.324 1.00 0.00 N ATOM 861 CZ ARG A 58 9.537 4.924 -8.183 1.00 0.00 C ATOM 862 NH1 ARG A 58 10.822 5.027 -8.494 1.00 0.00 N ATOM 863 NH2 ARG A 58 8.657 5.750 -8.734 1.00 0.00 N ATOM 0 H ARG A 58 9.301 1.850 -3.414 1.00 0.00 H new ATOM 0 HA ARG A 58 8.776 -0.585 -4.827 1.00 0.00 H new ATOM 0 HB2 ARG A 58 11.070 1.403 -5.047 1.00 0.00 H new ATOM 0 HB3 ARG A 58 10.663 0.174 -6.229 1.00 0.00 H new ATOM 0 HG2 ARG A 58 8.800 1.318 -7.001 1.00 0.00 H new ATOM 0 HG3 ARG A 58 8.514 2.121 -5.469 1.00 0.00 H new ATOM 0 HD2 ARG A 58 10.534 3.538 -5.840 1.00 0.00 H new ATOM 0 HD3 ARG A 58 10.805 2.741 -7.378 1.00 0.00 H new ATOM 0 HE ARG A 58 8.136 3.941 -7.107 1.00 0.00 H new ATOM 0 HH11 ARG A 58 11.501 4.392 -8.074 1.00 0.00 H new ATOM 0 HH12 ARG A 58 11.131 5.741 -9.154 1.00 0.00 H new ATOM 0 HH21 ARG A 58 7.668 5.672 -8.498 1.00 0.00 H new ATOM 0 HH22 ARG A 58 8.970 6.463 -9.393 1.00 0.00 H new ATOM 877 N SER A 59 11.065 -0.577 -2.565 1.00 0.00 N ATOM 878 CA SER A 59 12.049 -1.390 -1.859 1.00 0.00 C ATOM 879 C SER A 59 11.365 -2.374 -0.916 1.00 0.00 C ATOM 880 O SER A 59 12.011 -3.244 -0.332 1.00 0.00 O ATOM 881 CB SER A 59 13.010 -0.496 -1.072 1.00 0.00 C ATOM 882 OG SER A 59 13.796 0.299 -1.943 1.00 0.00 O ATOM 0 H SER A 59 10.781 0.268 -2.069 1.00 0.00 H new ATOM 0 HA SER A 59 12.614 -1.956 -2.599 1.00 0.00 H new ATOM 0 HB2 SER A 59 12.444 0.148 -0.399 1.00 0.00 H new ATOM 0 HB3 SER A 59 13.660 -1.113 -0.452 1.00 0.00 H new ATOM 0 HG SER A 59 14.400 0.862 -1.416 1.00 0.00 H new ATOM 888 N LYS A 60 10.052 -2.231 -0.773 1.00 0.00 N ATOM 889 CA LYS A 60 9.276 -3.106 0.098 1.00 0.00 C ATOM 890 C LYS A 60 8.238 -3.888 -0.702 1.00 0.00 C ATOM 891 O LYS A 60 7.864 -5.000 -0.331 1.00 0.00 O ATOM 892 CB LYS A 60 8.584 -2.290 1.191 1.00 0.00 C ATOM 893 CG LYS A 60 9.543 -1.710 2.217 1.00 0.00 C ATOM 894 CD LYS A 60 8.830 -0.781 3.185 1.00 0.00 C ATOM 895 CE LYS A 60 9.792 -0.200 4.210 1.00 0.00 C ATOM 896 NZ LYS A 60 10.235 -1.223 5.197 1.00 0.00 N ATOM 0 H LYS A 60 9.502 -1.516 -1.250 1.00 0.00 H new ATOM 0 HA LYS A 60 9.961 -3.815 0.562 1.00 0.00 H new ATOM 0 HB2 LYS A 60 8.026 -1.477 0.727 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.859 -2.924 1.701 1.00 0.00 H new ATOM 0 HG2 LYS A 60 10.017 -2.520 2.771 1.00 0.00 H new ATOM 0 HG3 LYS A 60 10.337 -1.165 1.707 1.00 0.00 H new ATOM 0 HD2 LYS A 60 8.354 0.028 2.631 1.00 0.00 H new ATOM 0 HD3 LYS A 60 8.037 -1.326 3.697 1.00 0.00 H new ATOM 0 HE2 LYS A 60 10.662 0.212 3.699 1.00 0.00 H new ATOM 0 HE3 LYS A 60 9.310 0.625 4.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 10.821 -0.770 5.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 9.402 -1.659 5.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 10.791 -1.956 4.712 1.00 0.00 H new ATOM 910 N SER A 61 7.778 -3.298 -1.800 1.00 0.00 N ATOM 911 CA SER A 61 6.781 -3.938 -2.651 1.00 0.00 C ATOM 912 C SER A 61 7.393 -4.356 -3.985 1.00 0.00 C ATOM 913 O SER A 61 6.980 -5.347 -4.587 1.00 0.00 O ATOM 914 CB SER A 61 5.602 -2.994 -2.891 1.00 0.00 C ATOM 915 OG SER A 61 4.645 -3.098 -1.851 1.00 0.00 O ATOM 0 H SER A 61 8.079 -2.378 -2.122 1.00 0.00 H new ATOM 0 HA SER A 61 6.423 -4.831 -2.140 1.00 0.00 H new ATOM 0 HB2 SER A 61 5.962 -1.967 -2.957 1.00 0.00 H new ATOM 0 HB3 SER A 61 5.133 -3.229 -3.846 1.00 0.00 H new ATOM 0 HG SER A 61 4.299 -2.207 -1.634 1.00 0.00 H new ATOM 921 N HIS A 62 8.380 -3.592 -4.441 1.00 0.00 N ATOM 922 CA HIS A 62 9.050 -3.881 -5.704 1.00 0.00 C ATOM 923 C HIS A 62 10.531 -4.173 -5.478 1.00 0.00 C ATOM 924 O HIS A 62 11.383 -3.864 -6.311 1.00 0.00 O ATOM 925 CB HIS A 62 8.891 -2.708 -6.671 1.00 0.00 C ATOM 926 CG HIS A 62 7.468 -2.425 -7.041 1.00 0.00 C ATOM 927 ND1 HIS A 62 6.702 -3.287 -7.797 1.00 0.00 N ATOM 928 CD2 HIS A 62 6.671 -1.370 -6.753 1.00 0.00 C ATOM 929 CE1 HIS A 62 5.496 -2.773 -7.960 1.00 0.00 C ATOM 930 NE2 HIS A 62 5.451 -1.610 -7.336 1.00 0.00 N ATOM 0 H HIS A 62 8.734 -2.768 -3.955 1.00 0.00 H new ATOM 0 HA HIS A 62 8.585 -4.765 -6.140 1.00 0.00 H new ATOM 0 HB2 HIS A 62 9.325 -1.815 -6.221 1.00 0.00 H new ATOM 0 HB3 HIS A 62 9.459 -2.916 -7.578 1.00 0.00 H new ATOM 0 HD2 HIS A 62 6.944 -0.501 -6.173 1.00 0.00 H new ATOM 0 HE1 HIS A 62 4.685 -3.227 -8.510 1.00 0.00 H new ATOM 0 HE2 HIS A 62 4.642 -0.991 -7.294 1.00 0.00 H new ATOM 938 N PRO A 63 10.846 -4.783 -4.326 1.00 0.00 N ATOM 939 CA PRO A 63 12.223 -5.130 -3.964 1.00 0.00 C ATOM 940 C PRO A 63 12.783 -6.256 -4.826 1.00 0.00 C ATOM 941 O PRO A 63 13.975 -6.555 -4.776 1.00 0.00 O ATOM 942 CB PRO A 63 12.105 -5.580 -2.506 1.00 0.00 C ATOM 943 CG PRO A 63 10.697 -6.047 -2.367 1.00 0.00 C ATOM 944 CD PRO A 63 9.881 -5.181 -3.287 1.00 0.00 C ATOM 0 HA PRO A 63 12.906 -4.293 -4.111 1.00 0.00 H new ATOM 0 HB2 PRO A 63 12.811 -6.379 -2.280 1.00 0.00 H new ATOM 0 HB3 PRO A 63 12.320 -4.761 -1.820 1.00 0.00 H new ATOM 0 HG2 PRO A 63 10.606 -7.099 -2.638 1.00 0.00 H new ATOM 0 HG3 PRO A 63 10.354 -5.953 -1.337 1.00 0.00 H new ATOM 0 HD2 PRO A 63 9.038 -5.727 -3.710 1.00 0.00 H new ATOM 0 HD3 PRO A 63 9.472 -4.315 -2.766 1.00 0.00 H new ATOM 952 N ALA A 64 11.913 -6.878 -5.616 1.00 0.00 N ATOM 953 CA ALA A 64 12.322 -7.970 -6.491 1.00 0.00 C ATOM 954 C ALA A 64 12.485 -7.490 -7.929 1.00 0.00 C ATOM 955 O ALA A 64 13.002 -8.214 -8.781 1.00 0.00 O ATOM 956 CB ALA A 64 11.312 -9.106 -6.423 1.00 0.00 C ATOM 0 H ALA A 64 10.921 -6.644 -5.668 1.00 0.00 H new ATOM 0 HA ALA A 64 13.289 -8.336 -6.147 1.00 0.00 H new ATOM 0 HB1 ALA A 64 11.629 -9.915 -7.081 1.00 0.00 H new ATOM 0 HB2 ALA A 64 11.248 -9.475 -5.399 1.00 0.00 H new ATOM 0 HB3 ALA A 64 10.334 -8.743 -6.740 1.00 0.00 H new