USER MOD reduce.3.24.130724 H: found=0, std=0, add=413, rem=0, adj=12 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= -1.83! USER MOD Set 1.2: A 44 CYS SG : rot -47:sc= 1.34 USER MOD Set 1.3: A 57 HIS : no HD1:sc= -3.31 K(o=-8.3,f=-7.2) USER MOD Set 1.4: A 61 SER OG : rot 160:sc= 0 USER MOD Set 1.5: A 62 HIS : no HD1:sc= -4.5! C(o=-8.3!,f=-9.7!) USER MOD Set 2.1: A 10 CYS SG : rot 130:sc= -0.887 USER MOD Set 2.2: A 13 CYS SG : rot -29:sc= -0.598 USER MOD Set 2.3: A 26 HIS : no HD1:sc= -1.63! C(o=-11!,f=-15!) USER MOD Set 2.4: A 30 HIS : no HD1:sc= -7.51! C(o=-11!,f=-11!) USER MOD Single : A 9 GLN : amide:sc= -6.33! C(o=-6.3!,f=-7!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot 102:sc= -1.49 USER MOD Single : A 19 GLN : amide:sc= -1.2 K(o=-1.2,f=-4.1!) USER MOD Single : A 20 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0447) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0.0396 X(o=0.04,f=0) USER MOD Single : A 27 GLN : amide:sc= -0.0233 K(o=-0.023,f=-1.2) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -136:sc= 0.891 (180deg=-0.42) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -9.893 -11.721 8.269 1.00 0.00 N ATOM 60 CA GLY A 7 -10.181 -10.301 8.359 1.00 0.00 C ATOM 61 C GLY A 7 -10.072 -9.602 7.019 1.00 0.00 C ATOM 62 O GLY A 7 -9.351 -10.056 6.129 1.00 0.00 O ATOM 0 HA2 GLY A 7 -11.186 -10.162 8.757 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.491 -9.837 9.064 1.00 0.00 H new ATOM 66 N LEU A 8 -10.791 -8.494 6.871 1.00 0.00 N ATOM 67 CA LEU A 8 -10.774 -7.731 5.628 1.00 0.00 C ATOM 68 C LEU A 8 -9.440 -7.014 5.448 1.00 0.00 C ATOM 69 O LEU A 8 -8.797 -6.625 6.422 1.00 0.00 O ATOM 70 CB LEU A 8 -11.917 -6.715 5.615 1.00 0.00 C ATOM 71 CG LEU A 8 -13.322 -7.283 5.818 1.00 0.00 C ATOM 72 CD1 LEU A 8 -14.245 -6.228 6.408 1.00 0.00 C ATOM 73 CD2 LEU A 8 -13.881 -7.807 4.504 1.00 0.00 C ATOM 0 H LEU A 8 -11.393 -8.104 7.597 1.00 0.00 H new ATOM 0 HA LEU A 8 -10.906 -8.428 4.801 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -11.729 -5.977 6.395 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -11.895 -6.185 4.663 1.00 0.00 H new ATOM 0 HG LEU A 8 -13.258 -8.114 6.520 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -15.240 -6.651 6.545 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -13.854 -5.900 7.371 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -14.303 -5.376 5.731 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -14.881 -8.207 4.668 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -13.930 -6.994 3.779 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -13.233 -8.596 4.122 1.00 0.00 H new ATOM 85 N GLN A 9 -9.031 -6.842 4.195 1.00 0.00 N ATOM 86 CA GLN A 9 -7.774 -6.171 3.887 1.00 0.00 C ATOM 87 C GLN A 9 -7.989 -5.048 2.878 1.00 0.00 C ATOM 88 O GLN A 9 -8.551 -5.263 1.804 1.00 0.00 O ATOM 89 CB GLN A 9 -6.756 -7.174 3.342 1.00 0.00 C ATOM 90 CG GLN A 9 -5.364 -6.590 3.158 1.00 0.00 C ATOM 91 CD GLN A 9 -4.511 -6.711 4.406 1.00 0.00 C ATOM 92 OE1 GLN A 9 -4.461 -7.766 5.038 1.00 0.00 O ATOM 93 NE2 GLN A 9 -3.834 -5.627 4.768 1.00 0.00 N ATOM 0 H GLN A 9 -9.552 -7.158 3.377 1.00 0.00 H new ATOM 0 HA GLN A 9 -7.388 -5.737 4.809 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -6.697 -8.025 4.021 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -7.111 -7.555 2.384 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.867 -7.099 2.332 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.449 -5.539 2.881 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.905 -4.773 4.215 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.243 -5.649 5.599 1.00 0.00 H new ATOM 102 N CYS A 10 -7.540 -3.848 3.231 1.00 0.00 N ATOM 103 CA CYS A 10 -7.684 -2.689 2.358 1.00 0.00 C ATOM 104 C CYS A 10 -6.634 -2.710 1.250 1.00 0.00 C ATOM 105 O CYS A 10 -5.536 -3.233 1.433 1.00 0.00 O ATOM 106 CB CYS A 10 -7.563 -1.396 3.167 1.00 0.00 C ATOM 107 SG CYS A 10 -7.101 0.060 2.175 1.00 0.00 S ATOM 0 H CYS A 10 -7.073 -3.653 4.117 1.00 0.00 H new ATOM 0 HA CYS A 10 -8.672 -2.731 1.900 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.514 -1.199 3.661 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -6.820 -1.539 3.951 1.00 0.00 H new ATOM 0 HG CYS A 10 -7.921 1.036 2.429 1.00 0.00 H new ATOM 112 N GLU A 11 -6.982 -2.136 0.102 1.00 0.00 N ATOM 113 CA GLU A 11 -6.070 -2.089 -1.034 1.00 0.00 C ATOM 114 C GLU A 11 -5.372 -0.735 -1.116 1.00 0.00 C ATOM 115 O GLU A 11 -4.234 -0.638 -1.576 1.00 0.00 O ATOM 116 CB GLU A 11 -6.827 -2.365 -2.336 1.00 0.00 C ATOM 117 CG GLU A 11 -7.844 -1.292 -2.687 1.00 0.00 C ATOM 118 CD GLU A 11 -8.576 -1.585 -3.982 1.00 0.00 C ATOM 119 OE1 GLU A 11 -9.541 -2.377 -3.951 1.00 0.00 O ATOM 120 OE2 GLU A 11 -8.185 -1.022 -5.026 1.00 0.00 O ATOM 0 H GLU A 11 -7.888 -1.698 -0.065 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.313 -2.860 -0.892 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.110 -2.455 -3.152 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.337 -3.325 -2.253 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -8.568 -1.203 -1.877 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -7.338 -0.330 -2.769 1.00 0.00 H new ATOM 127 N ILE A 12 -6.063 0.308 -0.668 1.00 0.00 N ATOM 128 CA ILE A 12 -5.510 1.657 -0.690 1.00 0.00 C ATOM 129 C ILE A 12 -4.166 1.711 0.028 1.00 0.00 C ATOM 130 O ILE A 12 -3.121 1.891 -0.600 1.00 0.00 O ATOM 131 CB ILE A 12 -6.469 2.669 -0.037 1.00 0.00 C ATOM 132 CG1 ILE A 12 -7.869 2.543 -0.643 1.00 0.00 C ATOM 133 CG2 ILE A 12 -5.940 4.085 -0.205 1.00 0.00 C ATOM 134 CD1 ILE A 12 -7.898 2.738 -2.142 1.00 0.00 C ATOM 0 H ILE A 12 -7.006 0.245 -0.286 1.00 0.00 H new ATOM 0 HA ILE A 12 -5.371 1.924 -1.737 1.00 0.00 H new ATOM 0 HB ILE A 12 -6.533 2.450 1.029 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -8.272 1.559 -0.405 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -8.526 3.277 -0.176 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -6.629 4.789 0.262 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -4.962 4.167 0.269 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.849 4.316 -1.266 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -8.921 2.635 -2.503 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -7.525 3.733 -2.387 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -7.268 1.987 -2.619 1.00 0.00 H new ATOM 146 N CYS A 13 -4.199 1.554 1.347 1.00 0.00 N ATOM 147 CA CYS A 13 -2.983 1.584 2.151 1.00 0.00 C ATOM 148 C CYS A 13 -2.539 0.171 2.517 1.00 0.00 C ATOM 149 O CYS A 13 -1.348 -0.138 2.511 1.00 0.00 O ATOM 150 CB CYS A 13 -3.208 2.405 3.422 1.00 0.00 C ATOM 151 SG CYS A 13 -4.539 1.770 4.492 1.00 0.00 S ATOM 0 H CYS A 13 -5.055 1.405 1.882 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.196 2.051 1.559 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.280 2.433 3.993 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.441 3.432 3.142 1.00 0.00 H new ATOM 0 HG CYS A 13 -5.428 1.162 3.764 1.00 0.00 H new ATOM 156 N GLY A 14 -3.506 -0.684 2.837 1.00 0.00 N ATOM 157 CA GLY A 14 -3.195 -2.054 3.201 1.00 0.00 C ATOM 158 C GLY A 14 -3.548 -2.365 4.643 1.00 0.00 C ATOM 159 O GLY A 14 -2.885 -3.176 5.290 1.00 0.00 O ATOM 0 H GLY A 14 -4.499 -0.452 2.851 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.737 -2.733 2.543 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.132 -2.236 3.043 1.00 0.00 H new ATOM 163 N PHE A 15 -4.593 -1.718 5.147 1.00 0.00 N ATOM 164 CA PHE A 15 -5.031 -1.928 6.522 1.00 0.00 C ATOM 165 C PHE A 15 -5.865 -3.200 6.639 1.00 0.00 C ATOM 166 O PHE A 15 -6.176 -3.847 5.638 1.00 0.00 O ATOM 167 CB PHE A 15 -5.843 -0.726 7.010 1.00 0.00 C ATOM 168 CG PHE A 15 -6.032 -0.695 8.499 1.00 0.00 C ATOM 169 CD1 PHE A 15 -4.953 -0.493 9.344 1.00 0.00 C ATOM 170 CD2 PHE A 15 -7.290 -0.869 9.055 1.00 0.00 C ATOM 171 CE1 PHE A 15 -5.123 -0.464 10.715 1.00 0.00 C ATOM 172 CE2 PHE A 15 -7.466 -0.840 10.426 1.00 0.00 C ATOM 173 CZ PHE A 15 -6.382 -0.639 11.257 1.00 0.00 C ATOM 0 H PHE A 15 -5.152 -1.044 4.624 1.00 0.00 H new ATOM 0 HA PHE A 15 -4.144 -2.037 7.147 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.344 0.191 6.696 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -6.821 -0.738 6.528 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.967 -0.356 8.926 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -8.142 -1.029 8.410 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.273 -0.305 11.362 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.451 -0.975 10.847 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.518 -0.619 12.328 1.00 0.00 H new ATOM 183 N THR A 16 -6.224 -3.555 7.869 1.00 0.00 N ATOM 184 CA THR A 16 -7.020 -4.750 8.119 1.00 0.00 C ATOM 185 C THR A 16 -7.996 -4.530 9.268 1.00 0.00 C ATOM 186 O THR A 16 -7.618 -4.032 10.329 1.00 0.00 O ATOM 187 CB THR A 16 -6.126 -5.962 8.443 1.00 0.00 C ATOM 188 OG1 THR A 16 -4.975 -5.538 9.182 1.00 0.00 O ATOM 189 CG2 THR A 16 -5.686 -6.667 7.169 1.00 0.00 C ATOM 0 H THR A 16 -5.976 -3.031 8.708 1.00 0.00 H new ATOM 0 HA THR A 16 -7.579 -4.954 7.206 1.00 0.00 H new ATOM 0 HB THR A 16 -6.706 -6.662 9.044 1.00 0.00 H new ATOM 0 HG1 THR A 16 -4.413 -6.314 9.386 1.00 0.00 H new ATOM 0 HG21 THR A 16 -5.056 -7.519 7.424 1.00 0.00 H new ATOM 0 HG22 THR A 16 -6.564 -7.015 6.624 1.00 0.00 H new ATOM 0 HG23 THR A 16 -5.123 -5.973 6.545 1.00 0.00 H new ATOM 197 N CYS A 17 -9.252 -4.905 9.051 1.00 0.00 N ATOM 198 CA CYS A 17 -10.283 -4.749 10.071 1.00 0.00 C ATOM 199 C CYS A 17 -11.230 -5.945 10.075 1.00 0.00 C ATOM 200 O CYS A 17 -11.472 -6.561 9.037 1.00 0.00 O ATOM 201 CB CYS A 17 -11.072 -3.460 9.834 1.00 0.00 C ATOM 202 SG CYS A 17 -12.131 -3.501 8.370 1.00 0.00 S ATOM 0 H CYS A 17 -9.581 -5.319 8.179 1.00 0.00 H new ATOM 0 HA CYS A 17 -9.793 -4.694 11.043 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.689 -3.258 10.710 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.372 -2.630 9.739 1.00 0.00 H new ATOM 0 HG CYS A 17 -13.362 -3.713 8.731 1.00 0.00 H new ATOM 208 N ARG A 18 -11.761 -6.269 11.249 1.00 0.00 N ATOM 209 CA ARG A 18 -12.678 -7.393 11.389 1.00 0.00 C ATOM 210 C ARG A 18 -14.082 -7.009 10.930 1.00 0.00 C ATOM 211 O ARG A 18 -14.661 -7.662 10.062 1.00 0.00 O ATOM 212 CB ARG A 18 -12.717 -7.870 12.842 1.00 0.00 C ATOM 213 CG ARG A 18 -11.506 -8.694 13.245 1.00 0.00 C ATOM 214 CD ARG A 18 -10.294 -7.812 13.504 1.00 0.00 C ATOM 215 NE ARG A 18 -9.041 -8.553 13.382 1.00 0.00 N ATOM 216 CZ ARG A 18 -7.903 -8.171 13.950 1.00 0.00 C ATOM 217 NH1 ARG A 18 -7.859 -7.063 14.675 1.00 0.00 N ATOM 218 NH2 ARG A 18 -6.805 -8.899 13.792 1.00 0.00 N ATOM 0 H ARG A 18 -11.572 -5.769 12.117 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.317 -8.205 10.758 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -12.791 -7.003 13.498 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.618 -8.464 12.996 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -11.738 -9.269 14.142 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -11.274 -9.411 12.458 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.293 -6.981 12.799 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -10.365 -7.383 14.503 1.00 0.00 H new ATOM 0 HE ARG A 18 -9.040 -9.411 12.830 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.701 -6.500 14.798 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.983 -6.773 15.110 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.835 -9.752 13.234 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.931 -8.605 14.228 1.00 0.00 H new ATOM 232 N GLN A 19 -14.622 -5.948 11.520 1.00 0.00 N ATOM 233 CA GLN A 19 -15.959 -5.479 11.173 1.00 0.00 C ATOM 234 C GLN A 19 -15.954 -4.777 9.818 1.00 0.00 C ATOM 235 O GLN A 19 -15.038 -4.018 9.504 1.00 0.00 O ATOM 236 CB GLN A 19 -16.485 -4.530 12.250 1.00 0.00 C ATOM 237 CG GLN A 19 -16.959 -5.240 13.508 1.00 0.00 C ATOM 238 CD GLN A 19 -18.211 -6.062 13.277 1.00 0.00 C ATOM 239 OE1 GLN A 19 -18.220 -6.986 12.464 1.00 0.00 O ATOM 240 NE2 GLN A 19 -19.279 -5.729 13.994 1.00 0.00 N ATOM 0 H GLN A 19 -14.155 -5.397 12.240 1.00 0.00 H new ATOM 0 HA GLN A 19 -16.617 -6.346 11.111 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -15.698 -3.824 12.516 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -17.310 -3.948 11.839 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -16.165 -5.890 13.875 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -17.152 -4.502 14.286 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -19.227 -4.956 14.657 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -20.151 -6.247 13.881 1.00 0.00 H new ATOM 249 N LYS A 20 -16.984 -5.037 9.020 1.00 0.00 N ATOM 250 CA LYS A 20 -17.100 -4.430 7.699 1.00 0.00 C ATOM 251 C LYS A 20 -17.152 -2.909 7.802 1.00 0.00 C ATOM 252 O LYS A 20 -16.450 -2.205 7.077 1.00 0.00 O ATOM 253 CB LYS A 20 -18.352 -4.947 6.987 1.00 0.00 C ATOM 254 CG LYS A 20 -18.356 -4.677 5.492 1.00 0.00 C ATOM 255 CD LYS A 20 -17.410 -5.610 4.754 1.00 0.00 C ATOM 256 CE LYS A 20 -17.983 -7.015 4.648 1.00 0.00 C ATOM 257 NZ LYS A 20 -19.073 -7.094 3.636 1.00 0.00 N ATOM 0 H LYS A 20 -17.750 -5.664 9.265 1.00 0.00 H new ATOM 0 HA LYS A 20 -16.219 -4.707 7.120 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -18.438 -6.021 7.154 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -19.232 -4.484 7.434 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -19.367 -4.799 5.102 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -18.066 -3.643 5.307 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -17.217 -5.218 3.755 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -16.452 -5.645 5.274 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -17.189 -7.712 4.381 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -18.367 -7.325 5.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -19.321 -8.090 3.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -19.908 -6.582 3.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -18.751 -6.665 2.745 1.00 0.00 H new ATOM 271 N ALA A 21 -17.988 -2.410 8.707 1.00 0.00 N ATOM 272 CA ALA A 21 -18.128 -0.973 8.906 1.00 0.00 C ATOM 273 C ALA A 21 -16.766 -0.290 8.954 1.00 0.00 C ATOM 274 O ALA A 21 -16.516 0.670 8.225 1.00 0.00 O ATOM 275 CB ALA A 21 -18.908 -0.691 10.182 1.00 0.00 C ATOM 0 H ALA A 21 -18.578 -2.980 9.313 1.00 0.00 H new ATOM 0 HA ALA A 21 -18.679 -0.566 8.059 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -19.005 0.386 10.319 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -19.899 -1.138 10.109 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -18.379 -1.118 11.034 1.00 0.00 H new ATOM 281 N SER A 22 -15.888 -0.790 9.818 1.00 0.00 N ATOM 282 CA SER A 22 -14.552 -0.224 9.965 1.00 0.00 C ATOM 283 C SER A 22 -13.939 0.081 8.601 1.00 0.00 C ATOM 284 O SER A 22 -13.513 1.206 8.337 1.00 0.00 O ATOM 285 CB SER A 22 -13.650 -1.188 10.738 1.00 0.00 C ATOM 286 OG SER A 22 -14.156 -1.427 12.040 1.00 0.00 O ATOM 0 H SER A 22 -16.078 -1.586 10.427 1.00 0.00 H new ATOM 0 HA SER A 22 -14.638 0.709 10.523 1.00 0.00 H new ATOM 0 HB2 SER A 22 -13.571 -2.131 10.196 1.00 0.00 H new ATOM 0 HB3 SER A 22 -12.644 -0.774 10.806 1.00 0.00 H new ATOM 0 HG SER A 22 -13.563 -2.047 12.513 1.00 0.00 H new ATOM 292 N LEU A 23 -13.897 -0.929 7.739 1.00 0.00 N ATOM 293 CA LEU A 23 -13.336 -0.770 6.402 1.00 0.00 C ATOM 294 C LEU A 23 -13.963 0.422 5.686 1.00 0.00 C ATOM 295 O LEU A 23 -13.262 1.328 5.239 1.00 0.00 O ATOM 296 CB LEU A 23 -13.554 -2.043 5.582 1.00 0.00 C ATOM 297 CG LEU A 23 -12.560 -2.289 4.447 1.00 0.00 C ATOM 298 CD1 LEU A 23 -11.145 -2.407 4.993 1.00 0.00 C ATOM 299 CD2 LEU A 23 -12.938 -3.540 3.667 1.00 0.00 C ATOM 0 H LEU A 23 -14.245 -1.866 7.942 1.00 0.00 H new ATOM 0 HA LEU A 23 -12.266 -0.588 6.503 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -13.521 -2.897 6.259 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -14.558 -2.011 5.158 1.00 0.00 H new ATOM 0 HG LEU A 23 -12.596 -1.437 3.768 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -10.451 -2.582 4.171 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -10.875 -1.484 5.506 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -11.094 -3.240 5.694 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -12.219 -3.699 2.863 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -12.931 -4.401 4.335 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -13.935 -3.417 3.243 1.00 0.00 H new ATOM 311 N ASN A 24 -15.288 0.416 5.585 1.00 0.00 N ATOM 312 CA ASN A 24 -16.010 1.498 4.926 1.00 0.00 C ATOM 313 C ASN A 24 -15.623 2.850 5.518 1.00 0.00 C ATOM 314 O ASN A 24 -15.251 3.773 4.794 1.00 0.00 O ATOM 315 CB ASN A 24 -17.519 1.285 5.054 1.00 0.00 C ATOM 316 CG ASN A 24 -18.021 0.158 4.171 1.00 0.00 C ATOM 317 OD1 ASN A 24 -18.277 0.353 2.983 1.00 0.00 O ATOM 318 ND2 ASN A 24 -18.165 -1.028 4.751 1.00 0.00 N ATOM 0 H ASN A 24 -15.884 -0.326 5.951 1.00 0.00 H new ATOM 0 HA ASN A 24 -15.738 1.493 3.870 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -17.765 1.066 6.093 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -18.037 2.207 4.791 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -18.500 -1.824 4.208 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -17.940 -1.143 5.739 1.00 0.00 H new ATOM 325 N TRP A 25 -15.714 2.958 6.839 1.00 0.00 N ATOM 326 CA TRP A 25 -15.373 4.196 7.530 1.00 0.00 C ATOM 327 C TRP A 25 -13.898 4.534 7.346 1.00 0.00 C ATOM 328 O TRP A 25 -13.507 5.700 7.399 1.00 0.00 O ATOM 329 CB TRP A 25 -15.701 4.081 9.019 1.00 0.00 C ATOM 330 CG TRP A 25 -15.618 5.387 9.749 1.00 0.00 C ATOM 331 CD1 TRP A 25 -14.486 6.096 10.033 1.00 0.00 C ATOM 332 CD2 TRP A 25 -16.710 6.139 10.289 1.00 0.00 C ATOM 333 NE1 TRP A 25 -14.809 7.243 10.717 1.00 0.00 N ATOM 334 CE2 TRP A 25 -16.167 7.293 10.885 1.00 0.00 C ATOM 335 CE3 TRP A 25 -18.094 5.950 10.324 1.00 0.00 C ATOM 336 CZ2 TRP A 25 -16.961 8.251 11.510 1.00 0.00 C ATOM 337 CZ3 TRP A 25 -18.881 6.902 10.945 1.00 0.00 C ATOM 338 CH2 TRP A 25 -18.313 8.041 11.530 1.00 0.00 C ATOM 0 H TRP A 25 -16.021 2.203 7.453 1.00 0.00 H new ATOM 0 HA TRP A 25 -15.967 5.000 7.096 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -16.706 3.673 9.132 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -15.015 3.371 9.481 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -13.484 5.799 9.760 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -14.145 7.944 11.046 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -18.541 5.076 9.874 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -16.525 9.129 11.963 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -19.952 6.765 10.980 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -18.955 8.768 12.006 1.00 0.00 H new ATOM 349 N HIS A 26 -13.083 3.507 7.130 1.00 0.00 N ATOM 350 CA HIS A 26 -11.649 3.696 6.937 1.00 0.00 C ATOM 351 C HIS A 26 -11.338 4.046 5.485 1.00 0.00 C ATOM 352 O HIS A 26 -10.259 4.552 5.178 1.00 0.00 O ATOM 353 CB HIS A 26 -10.888 2.434 7.344 1.00 0.00 C ATOM 354 CG HIS A 26 -9.619 2.226 6.576 1.00 0.00 C ATOM 355 ND1 HIS A 26 -8.432 2.848 6.899 1.00 0.00 N ATOM 356 CD2 HIS A 26 -9.356 1.456 5.493 1.00 0.00 C ATOM 357 CE1 HIS A 26 -7.494 2.472 6.048 1.00 0.00 C ATOM 358 NE2 HIS A 26 -8.029 1.628 5.185 1.00 0.00 N ATOM 0 H HIS A 26 -13.390 2.535 7.084 1.00 0.00 H new ATOM 0 HA HIS A 26 -11.328 4.524 7.569 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -10.655 2.487 8.407 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -11.535 1.568 7.203 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -10.059 0.825 4.970 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -6.465 2.799 6.057 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -7.536 1.177 4.414 1.00 0.00 H new ATOM 366 N GLN A 27 -12.289 3.772 4.598 1.00 0.00 N ATOM 367 CA GLN A 27 -12.114 4.057 3.179 1.00 0.00 C ATOM 368 C GLN A 27 -12.612 5.458 2.840 1.00 0.00 C ATOM 369 O GLN A 27 -12.011 6.161 2.027 1.00 0.00 O ATOM 370 CB GLN A 27 -12.856 3.021 2.334 1.00 0.00 C ATOM 371 CG GLN A 27 -12.183 1.658 2.312 1.00 0.00 C ATOM 372 CD GLN A 27 -12.559 0.840 1.093 1.00 0.00 C ATOM 373 OE1 GLN A 27 -13.450 1.215 0.330 1.00 0.00 O ATOM 374 NE2 GLN A 27 -11.880 -0.285 0.902 1.00 0.00 N ATOM 0 H GLN A 27 -13.188 3.353 4.837 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.049 4.005 2.952 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -13.870 2.910 2.718 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -12.941 3.391 1.312 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.101 1.791 2.336 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -12.456 1.108 3.212 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.149 -0.558 1.560 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -12.089 -0.876 0.098 1.00 0.00 H new ATOM 383 N ARG A 28 -13.714 5.857 3.467 1.00 0.00 N ATOM 384 CA ARG A 28 -14.293 7.174 3.231 1.00 0.00 C ATOM 385 C ARG A 28 -13.221 8.258 3.289 1.00 0.00 C ATOM 386 O ARG A 28 -13.281 9.246 2.556 1.00 0.00 O ATOM 387 CB ARG A 28 -15.386 7.466 4.261 1.00 0.00 C ATOM 388 CG ARG A 28 -14.851 7.977 5.588 1.00 0.00 C ATOM 389 CD ARG A 28 -15.911 7.917 6.677 1.00 0.00 C ATOM 390 NE ARG A 28 -16.763 9.104 6.676 1.00 0.00 N ATOM 391 CZ ARG A 28 -16.462 10.225 7.322 1.00 0.00 C ATOM 392 NH1 ARG A 28 -15.336 10.312 8.017 1.00 0.00 N ATOM 393 NH2 ARG A 28 -17.288 11.262 7.274 1.00 0.00 N ATOM 0 H ARG A 28 -14.224 5.287 4.142 1.00 0.00 H new ATOM 0 HA ARG A 28 -14.733 7.176 2.234 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -16.075 8.203 3.848 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -15.960 6.556 4.436 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -13.987 7.383 5.886 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -14.506 9.004 5.471 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -16.526 7.029 6.536 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -15.427 7.818 7.649 1.00 0.00 H new ATOM 0 HE ARG A 28 -17.637 9.070 6.151 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -14.698 9.517 8.057 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -15.108 11.174 8.512 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -18.155 11.199 6.741 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -17.056 12.122 7.770 1.00 0.00 H new ATOM 407 N LYS A 29 -12.241 8.068 4.165 1.00 0.00 N ATOM 408 CA LYS A 29 -11.155 9.028 4.320 1.00 0.00 C ATOM 409 C LYS A 29 -10.205 8.971 3.128 1.00 0.00 C ATOM 410 O LYS A 29 -9.704 9.999 2.671 1.00 0.00 O ATOM 411 CB LYS A 29 -10.384 8.753 5.613 1.00 0.00 C ATOM 412 CG LYS A 29 -9.824 7.344 5.700 1.00 0.00 C ATOM 413 CD LYS A 29 -8.689 7.256 6.707 1.00 0.00 C ATOM 414 CE LYS A 29 -8.696 5.923 7.439 1.00 0.00 C ATOM 415 NZ LYS A 29 -7.901 5.977 8.697 1.00 0.00 N ATOM 0 H LYS A 29 -12.176 7.256 4.780 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.590 10.026 4.369 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.564 9.466 5.696 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.044 8.926 6.463 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.618 6.653 5.984 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.466 7.033 4.719 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.736 7.386 6.195 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.777 8.069 7.428 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.723 5.641 7.670 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.292 5.149 6.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -7.931 5.049 9.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -6.915 6.221 8.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.302 6.698 9.330 1.00 0.00 H new ATOM 429 N HIS A 30 -9.962 7.764 2.627 1.00 0.00 N ATOM 430 CA HIS A 30 -9.074 7.574 1.486 1.00 0.00 C ATOM 431 C HIS A 30 -9.503 8.449 0.312 1.00 0.00 C ATOM 432 O HIS A 30 -8.667 9.016 -0.390 1.00 0.00 O ATOM 433 CB HIS A 30 -9.058 6.105 1.064 1.00 0.00 C ATOM 434 CG HIS A 30 -8.129 5.258 1.877 1.00 0.00 C ATOM 435 ND1 HIS A 30 -6.977 5.747 2.456 1.00 0.00 N ATOM 436 CD2 HIS A 30 -8.188 3.947 2.210 1.00 0.00 C ATOM 437 CE1 HIS A 30 -6.366 4.773 3.107 1.00 0.00 C ATOM 438 NE2 HIS A 30 -7.081 3.670 2.974 1.00 0.00 N ATOM 0 H HIS A 30 -10.368 6.903 2.993 1.00 0.00 H new ATOM 0 HA HIS A 30 -8.068 7.868 1.787 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -10.068 5.702 1.144 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -8.771 6.040 0.015 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.962 3.249 1.927 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -5.440 4.863 3.655 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -6.849 2.761 3.374 1.00 0.00 H new ATOM 521 N LEU A 37 -1.487 12.406 -1.984 1.00 0.00 N ATOM 522 CA LEU A 37 -0.565 11.733 -2.892 1.00 0.00 C ATOM 523 C LEU A 37 -0.528 12.432 -4.248 1.00 0.00 C ATOM 524 O LEU A 37 -1.563 12.620 -4.889 1.00 0.00 O ATOM 525 CB LEU A 37 -0.971 10.270 -3.071 1.00 0.00 C ATOM 526 CG LEU A 37 -1.443 9.545 -1.810 1.00 0.00 C ATOM 527 CD1 LEU A 37 -0.685 10.047 -0.591 1.00 0.00 C ATOM 528 CD2 LEU A 37 -2.942 9.725 -1.620 1.00 0.00 C ATOM 0 HA LEU A 37 0.432 11.776 -2.454 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.768 10.223 -3.813 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.121 9.726 -3.482 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.238 8.481 -1.927 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -1.034 9.520 0.297 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.381 9.865 -0.725 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -0.858 11.116 -0.470 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -3.260 9.202 -0.718 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.172 10.786 -1.524 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.470 9.316 -2.481 1.00 0.00 H new ATOM 540 N ARG A 38 0.670 12.813 -4.679 1.00 0.00 N ATOM 541 CA ARG A 38 0.841 13.490 -5.959 1.00 0.00 C ATOM 542 C ARG A 38 1.714 12.663 -6.898 1.00 0.00 C ATOM 543 O ARG A 38 1.548 12.708 -8.117 1.00 0.00 O ATOM 544 CB ARG A 38 1.464 14.872 -5.750 1.00 0.00 C ATOM 545 CG ARG A 38 0.969 15.580 -4.499 1.00 0.00 C ATOM 546 CD ARG A 38 1.873 15.305 -3.308 1.00 0.00 C ATOM 547 NE ARG A 38 1.393 15.959 -2.094 1.00 0.00 N ATOM 548 CZ ARG A 38 1.702 17.207 -1.760 1.00 0.00 C ATOM 549 NH1 ARG A 38 2.486 17.932 -2.545 1.00 0.00 N ATOM 550 NH2 ARG A 38 1.225 17.733 -0.638 1.00 0.00 N ATOM 0 H ARG A 38 1.536 12.665 -4.161 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.142 13.608 -6.414 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.548 14.768 -5.694 1.00 0.00 H new ATOM 0 HB3 ARG A 38 1.248 15.494 -6.619 1.00 0.00 H new ATOM 0 HG2 ARG A 38 0.923 16.654 -4.682 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.045 15.251 -4.271 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.935 14.230 -3.140 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.882 15.651 -3.531 1.00 0.00 H new ATOM 0 HE ARG A 38 0.787 15.428 -1.468 1.00 0.00 H new ATOM 0 HH11 ARG A 38 2.854 17.532 -3.408 1.00 0.00 H new ATOM 0 HH12 ARG A 38 2.722 18.890 -2.286 1.00 0.00 H new ATOM 0 HH21 ARG A 38 0.621 17.179 -0.032 1.00 0.00 H new ATOM 0 HH22 ARG A 38 1.463 18.691 -0.383 1.00 0.00 H new ATOM 564 N PHE A 39 2.645 11.910 -6.322 1.00 0.00 N ATOM 565 CA PHE A 39 3.546 11.074 -7.108 1.00 0.00 C ATOM 566 C PHE A 39 3.067 9.626 -7.126 1.00 0.00 C ATOM 567 O PHE A 39 3.247 8.874 -6.168 1.00 0.00 O ATOM 568 CB PHE A 39 4.966 11.147 -6.543 1.00 0.00 C ATOM 569 CG PHE A 39 5.414 12.545 -6.224 1.00 0.00 C ATOM 570 CD1 PHE A 39 4.931 13.201 -5.103 1.00 0.00 C ATOM 571 CD2 PHE A 39 6.317 13.201 -7.043 1.00 0.00 C ATOM 572 CE1 PHE A 39 5.341 14.488 -4.807 1.00 0.00 C ATOM 573 CE2 PHE A 39 6.730 14.488 -6.752 1.00 0.00 C ATOM 574 CZ PHE A 39 6.242 15.131 -5.632 1.00 0.00 C ATOM 0 H PHE A 39 2.796 11.861 -5.314 1.00 0.00 H new ATOM 0 HA PHE A 39 3.550 11.449 -8.131 1.00 0.00 H new ATOM 0 HB2 PHE A 39 5.020 10.542 -5.638 1.00 0.00 H new ATOM 0 HB3 PHE A 39 5.657 10.708 -7.262 1.00 0.00 H new ATOM 0 HD1 PHE A 39 4.227 12.702 -4.454 1.00 0.00 H new ATOM 0 HD2 PHE A 39 6.703 12.702 -7.919 1.00 0.00 H new ATOM 0 HE1 PHE A 39 4.957 14.990 -3.931 1.00 0.00 H new ATOM 0 HE2 PHE A 39 7.433 14.990 -7.400 1.00 0.00 H new ATOM 0 HZ PHE A 39 6.565 16.136 -5.402 1.00 0.00 H new ATOM 584 N PRO A 40 2.441 9.224 -8.242 1.00 0.00 N ATOM 585 CA PRO A 40 1.922 7.863 -8.412 1.00 0.00 C ATOM 586 C PRO A 40 3.036 6.831 -8.549 1.00 0.00 C ATOM 587 O PRO A 40 4.208 7.183 -8.695 1.00 0.00 O ATOM 588 CB PRO A 40 1.113 7.952 -9.709 1.00 0.00 C ATOM 589 CG PRO A 40 1.726 9.083 -10.461 1.00 0.00 C ATOM 590 CD PRO A 40 2.191 10.067 -9.423 1.00 0.00 C ATOM 0 HA PRO A 40 1.338 7.538 -7.551 1.00 0.00 H new ATOM 0 HB2 PRO A 40 1.170 7.023 -10.276 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.058 8.137 -9.506 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.559 8.738 -11.073 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.003 9.540 -11.136 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.092 10.591 -9.741 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.435 10.826 -9.222 1.00 0.00 H new ATOM 598 N CYS A 41 2.665 5.556 -8.501 1.00 0.00 N ATOM 599 CA CYS A 41 3.633 4.472 -8.619 1.00 0.00 C ATOM 600 C CYS A 41 3.557 3.824 -9.998 1.00 0.00 C ATOM 601 O CYS A 41 2.616 3.089 -10.299 1.00 0.00 O ATOM 602 CB CYS A 41 3.387 3.421 -7.535 1.00 0.00 C ATOM 603 SG CYS A 41 4.746 2.224 -7.339 1.00 0.00 S ATOM 0 H CYS A 41 1.700 5.248 -8.381 1.00 0.00 H new ATOM 0 HA CYS A 41 4.630 4.892 -8.489 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.223 3.927 -6.584 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.471 2.879 -7.770 1.00 0.00 H new ATOM 0 HG CYS A 41 5.778 2.820 -6.819 1.00 0.00 H new ATOM 608 N GLU A 42 4.554 4.101 -10.832 1.00 0.00 N ATOM 609 CA GLU A 42 4.600 3.545 -12.180 1.00 0.00 C ATOM 610 C GLU A 42 4.795 2.032 -12.137 1.00 0.00 C ATOM 611 O GLU A 42 4.832 1.370 -13.175 1.00 0.00 O ATOM 612 CB GLU A 42 5.728 4.193 -12.985 1.00 0.00 C ATOM 613 CG GLU A 42 7.117 3.838 -12.481 1.00 0.00 C ATOM 614 CD GLU A 42 7.430 4.470 -11.139 1.00 0.00 C ATOM 615 OE1 GLU A 42 6.910 5.573 -10.867 1.00 0.00 O ATOM 616 OE2 GLU A 42 8.194 3.863 -10.360 1.00 0.00 O ATOM 0 H GLU A 42 5.341 4.707 -10.599 1.00 0.00 H new ATOM 0 HA GLU A 42 3.648 3.758 -12.666 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.640 3.888 -14.028 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.607 5.276 -12.958 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.203 2.755 -12.397 1.00 0.00 H new ATOM 0 HG3 GLU A 42 7.858 4.161 -13.212 1.00 0.00 H new ATOM 623 N PHE A 43 4.919 1.491 -10.930 1.00 0.00 N ATOM 624 CA PHE A 43 5.112 0.057 -10.751 1.00 0.00 C ATOM 625 C PHE A 43 3.772 -0.655 -10.581 1.00 0.00 C ATOM 626 O PHE A 43 3.483 -1.632 -11.273 1.00 0.00 O ATOM 627 CB PHE A 43 6.002 -0.213 -9.537 1.00 0.00 C ATOM 628 CG PHE A 43 7.457 -0.358 -9.881 1.00 0.00 C ATOM 629 CD1 PHE A 43 7.955 -1.563 -10.350 1.00 0.00 C ATOM 630 CD2 PHE A 43 8.327 0.711 -9.734 1.00 0.00 C ATOM 631 CE1 PHE A 43 9.293 -1.699 -10.668 1.00 0.00 C ATOM 632 CE2 PHE A 43 9.666 0.580 -10.051 1.00 0.00 C ATOM 633 CZ PHE A 43 10.150 -0.627 -10.517 1.00 0.00 C ATOM 0 H PHE A 43 4.889 2.024 -10.061 1.00 0.00 H new ATOM 0 HA PHE A 43 5.601 -0.332 -11.644 1.00 0.00 H new ATOM 0 HB2 PHE A 43 5.885 0.602 -8.822 1.00 0.00 H new ATOM 0 HB3 PHE A 43 5.661 -1.122 -9.042 1.00 0.00 H new ATOM 0 HD1 PHE A 43 7.290 -2.406 -10.468 1.00 0.00 H new ATOM 0 HD2 PHE A 43 7.955 1.656 -9.368 1.00 0.00 H new ATOM 0 HE1 PHE A 43 9.668 -2.643 -11.034 1.00 0.00 H new ATOM 0 HE2 PHE A 43 10.334 1.421 -9.934 1.00 0.00 H new ATOM 0 HZ PHE A 43 11.196 -0.732 -10.763 1.00 0.00 H new ATOM 643 N CYS A 44 2.959 -0.158 -9.656 1.00 0.00 N ATOM 644 CA CYS A 44 1.650 -0.745 -9.393 1.00 0.00 C ATOM 645 C CYS A 44 0.536 0.256 -9.684 1.00 0.00 C ATOM 646 O CYS A 44 -0.534 -0.112 -10.167 1.00 0.00 O ATOM 647 CB CYS A 44 1.562 -1.215 -7.939 1.00 0.00 C ATOM 648 SG CYS A 44 1.834 0.105 -6.714 1.00 0.00 S ATOM 0 H CYS A 44 3.183 0.650 -9.075 1.00 0.00 H new ATOM 0 HA CYS A 44 1.525 -1.603 -10.054 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.580 -1.656 -7.770 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.298 -2.003 -7.778 1.00 0.00 H new ATOM 0 HG CYS A 44 2.892 0.787 -7.039 1.00 0.00 H new ATOM 653 N GLY A 45 0.796 1.526 -9.386 1.00 0.00 N ATOM 654 CA GLY A 45 -0.193 2.561 -9.623 1.00 0.00 C ATOM 655 C GLY A 45 -0.504 3.361 -8.373 1.00 0.00 C ATOM 656 O GLY A 45 -1.198 4.376 -8.434 1.00 0.00 O ATOM 0 H GLY A 45 1.674 1.856 -8.985 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.168 3.234 -10.401 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.110 2.105 -9.997 1.00 0.00 H new ATOM 660 N LYS A 46 0.008 2.904 -7.236 1.00 0.00 N ATOM 661 CA LYS A 46 -0.218 3.583 -5.966 1.00 0.00 C ATOM 662 C LYS A 46 0.137 5.062 -6.069 1.00 0.00 C ATOM 663 O LYS A 46 0.524 5.545 -7.134 1.00 0.00 O ATOM 664 CB LYS A 46 0.607 2.925 -4.858 1.00 0.00 C ATOM 665 CG LYS A 46 -0.099 1.764 -4.181 1.00 0.00 C ATOM 666 CD LYS A 46 0.724 1.203 -3.033 1.00 0.00 C ATOM 667 CE LYS A 46 0.751 2.157 -1.849 1.00 0.00 C ATOM 668 NZ LYS A 46 1.356 1.527 -0.643 1.00 0.00 N ATOM 0 H LYS A 46 0.583 2.065 -7.168 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.277 3.498 -5.721 1.00 0.00 H new ATOM 0 HB2 LYS A 46 1.548 2.571 -5.279 1.00 0.00 H new ATOM 0 HB3 LYS A 46 0.856 3.675 -4.108 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.068 2.094 -3.807 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.290 0.978 -4.911 1.00 0.00 H new ATOM 0 HD2 LYS A 46 0.309 0.245 -2.720 1.00 0.00 H new ATOM 0 HD3 LYS A 46 1.742 1.014 -3.372 1.00 0.00 H new ATOM 0 HE2 LYS A 46 1.317 3.050 -2.115 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -0.264 2.480 -1.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 1.356 2.209 0.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 0.802 0.689 -0.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 2.334 1.242 -0.854 1.00 0.00 H new ATOM 682 N ARG A 47 0.004 5.777 -4.957 1.00 0.00 N ATOM 683 CA ARG A 47 0.311 7.202 -4.923 1.00 0.00 C ATOM 684 C ARG A 47 0.820 7.616 -3.545 1.00 0.00 C ATOM 685 O ARG A 47 0.361 7.106 -2.523 1.00 0.00 O ATOM 686 CB ARG A 47 -0.928 8.022 -5.287 1.00 0.00 C ATOM 687 CG ARG A 47 -1.460 7.734 -6.682 1.00 0.00 C ATOM 688 CD ARG A 47 -2.860 8.297 -6.871 1.00 0.00 C ATOM 689 NE ARG A 47 -3.124 8.650 -8.263 1.00 0.00 N ATOM 690 CZ ARG A 47 -3.634 7.804 -9.152 1.00 0.00 C ATOM 691 NH1 ARG A 47 -3.934 6.563 -8.795 1.00 0.00 N ATOM 692 NH2 ARG A 47 -3.846 8.200 -10.401 1.00 0.00 N ATOM 0 H ARG A 47 -0.314 5.393 -4.067 1.00 0.00 H new ATOM 0 HA ARG A 47 1.095 7.396 -5.655 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -1.714 7.821 -4.559 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.687 9.082 -5.211 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.789 8.166 -7.425 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -1.473 6.658 -6.853 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -3.594 7.563 -6.538 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -2.984 9.180 -6.243 1.00 0.00 H new ATOM 0 HE ARG A 47 -2.905 9.598 -8.570 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -3.774 6.255 -7.836 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -4.325 5.916 -9.479 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -3.617 9.154 -10.679 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -4.237 7.550 -11.083 1.00 0.00 H new ATOM 706 N PHE A 48 1.773 8.542 -3.526 1.00 0.00 N ATOM 707 CA PHE A 48 2.346 9.023 -2.274 1.00 0.00 C ATOM 708 C PHE A 48 2.394 10.548 -2.249 1.00 0.00 C ATOM 709 O PHE A 48 2.412 11.196 -3.295 1.00 0.00 O ATOM 710 CB PHE A 48 3.753 8.454 -2.081 1.00 0.00 C ATOM 711 CG PHE A 48 3.793 6.953 -2.052 1.00 0.00 C ATOM 712 CD1 PHE A 48 3.375 6.214 -3.147 1.00 0.00 C ATOM 713 CD2 PHE A 48 4.250 6.280 -0.929 1.00 0.00 C ATOM 714 CE1 PHE A 48 3.411 4.833 -3.122 1.00 0.00 C ATOM 715 CE2 PHE A 48 4.288 4.899 -0.899 1.00 0.00 C ATOM 716 CZ PHE A 48 3.869 4.174 -1.997 1.00 0.00 C ATOM 0 H PHE A 48 2.165 8.974 -4.363 1.00 0.00 H new ATOM 0 HA PHE A 48 1.709 8.683 -1.457 1.00 0.00 H new ATOM 0 HB2 PHE A 48 4.395 8.811 -2.887 1.00 0.00 H new ATOM 0 HB3 PHE A 48 4.167 8.839 -1.149 1.00 0.00 H new ATOM 0 HD1 PHE A 48 3.017 6.723 -4.030 1.00 0.00 H new ATOM 0 HD2 PHE A 48 4.580 6.842 -0.068 1.00 0.00 H new ATOM 0 HE1 PHE A 48 3.081 4.269 -3.982 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.645 4.387 -0.018 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.899 3.095 -1.977 1.00 0.00 H new ATOM 726 N GLU A 49 2.415 11.114 -1.046 1.00 0.00 N ATOM 727 CA GLU A 49 2.460 12.562 -0.884 1.00 0.00 C ATOM 728 C GLU A 49 3.781 13.127 -1.398 1.00 0.00 C ATOM 729 O GLU A 49 3.900 14.325 -1.654 1.00 0.00 O ATOM 730 CB GLU A 49 2.269 12.940 0.586 1.00 0.00 C ATOM 731 CG GLU A 49 3.084 12.088 1.544 1.00 0.00 C ATOM 732 CD GLU A 49 3.493 12.844 2.794 1.00 0.00 C ATOM 733 OE1 GLU A 49 4.451 13.641 2.717 1.00 0.00 O ATOM 734 OE2 GLU A 49 2.855 12.638 3.847 1.00 0.00 O ATOM 0 H GLU A 49 2.402 10.592 -0.170 1.00 0.00 H new ATOM 0 HA GLU A 49 1.648 12.992 -1.471 1.00 0.00 H new ATOM 0 HB2 GLU A 49 2.542 13.987 0.722 1.00 0.00 H new ATOM 0 HB3 GLU A 49 1.213 12.850 0.841 1.00 0.00 H new ATOM 0 HG2 GLU A 49 2.503 11.211 1.828 1.00 0.00 H new ATOM 0 HG3 GLU A 49 3.977 11.727 1.034 1.00 0.00 H new ATOM 741 N LYS A 50 4.772 12.254 -1.546 1.00 0.00 N ATOM 742 CA LYS A 50 6.086 12.663 -2.030 1.00 0.00 C ATOM 743 C LYS A 50 6.805 11.497 -2.701 1.00 0.00 C ATOM 744 O LYS A 50 6.451 10.332 -2.522 1.00 0.00 O ATOM 745 CB LYS A 50 6.932 13.202 -0.874 1.00 0.00 C ATOM 746 CG LYS A 50 6.571 12.604 0.475 1.00 0.00 C ATOM 747 CD LYS A 50 7.552 13.031 1.554 1.00 0.00 C ATOM 748 CE LYS A 50 7.708 11.958 2.621 1.00 0.00 C ATOM 749 NZ LYS A 50 6.477 11.812 3.446 1.00 0.00 N ATOM 0 H LYS A 50 4.690 11.259 -1.338 1.00 0.00 H new ATOM 0 HA LYS A 50 5.945 13.453 -2.768 1.00 0.00 H new ATOM 0 HB2 LYS A 50 7.983 13.003 -1.081 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.817 14.285 -0.825 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.564 12.914 0.754 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.560 11.517 0.401 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.522 13.241 1.103 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.208 13.957 2.015 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.942 11.005 2.146 1.00 0.00 H new ATOM 0 HE3 LYS A 50 8.550 12.208 3.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 6.739 11.737 4.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 5.866 12.643 3.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 5.965 10.954 3.157 1.00 0.00 H new ATOM 763 N PRO A 51 7.841 11.816 -3.491 1.00 0.00 N ATOM 764 CA PRO A 51 8.633 10.808 -4.203 1.00 0.00 C ATOM 765 C PRO A 51 9.486 9.968 -3.258 1.00 0.00 C ATOM 766 O PRO A 51 9.587 8.751 -3.414 1.00 0.00 O ATOM 767 CB PRO A 51 9.523 11.644 -5.126 1.00 0.00 C ATOM 768 CG PRO A 51 9.632 12.968 -4.451 1.00 0.00 C ATOM 769 CD PRO A 51 8.319 13.184 -3.750 1.00 0.00 C ATOM 0 HA PRO A 51 8.003 10.092 -4.730 1.00 0.00 H new ATOM 0 HB2 PRO A 51 10.503 11.184 -5.255 1.00 0.00 H new ATOM 0 HB3 PRO A 51 9.083 11.741 -6.119 1.00 0.00 H new ATOM 0 HG2 PRO A 51 10.459 12.978 -3.742 1.00 0.00 H new ATOM 0 HG3 PRO A 51 9.823 13.760 -5.175 1.00 0.00 H new ATOM 0 HD2 PRO A 51 8.445 13.747 -2.825 1.00 0.00 H new ATOM 0 HD3 PRO A 51 7.619 13.743 -4.371 1.00 0.00 H new ATOM 777 N ASP A 52 10.097 10.625 -2.278 1.00 0.00 N ATOM 778 CA ASP A 52 10.940 9.937 -1.307 1.00 0.00 C ATOM 779 C ASP A 52 10.271 8.657 -0.816 1.00 0.00 C ATOM 780 O ASP A 52 10.939 7.656 -0.558 1.00 0.00 O ATOM 781 CB ASP A 52 11.243 10.856 -0.122 1.00 0.00 C ATOM 782 CG ASP A 52 12.580 10.547 0.523 1.00 0.00 C ATOM 783 OD1 ASP A 52 12.739 9.427 1.052 1.00 0.00 O ATOM 784 OD2 ASP A 52 13.468 11.426 0.499 1.00 0.00 O ATOM 0 H ASP A 52 10.024 11.632 -2.135 1.00 0.00 H new ATOM 0 HA ASP A 52 11.875 9.670 -1.799 1.00 0.00 H new ATOM 0 HB2 ASP A 52 11.236 11.893 -0.459 1.00 0.00 H new ATOM 0 HB3 ASP A 52 10.452 10.757 0.622 1.00 0.00 H new ATOM 789 N SER A 53 8.949 8.698 -0.688 1.00 0.00 N ATOM 790 CA SER A 53 8.190 7.543 -0.224 1.00 0.00 C ATOM 791 C SER A 53 7.904 6.582 -1.374 1.00 0.00 C ATOM 792 O SER A 53 7.786 5.373 -1.173 1.00 0.00 O ATOM 793 CB SER A 53 6.876 7.994 0.417 1.00 0.00 C ATOM 794 OG SER A 53 6.462 7.087 1.424 1.00 0.00 O ATOM 0 H SER A 53 8.381 9.519 -0.899 1.00 0.00 H new ATOM 0 HA SER A 53 8.790 7.021 0.521 1.00 0.00 H new ATOM 0 HB2 SER A 53 7.000 8.988 0.847 1.00 0.00 H new ATOM 0 HB3 SER A 53 6.103 8.071 -0.347 1.00 0.00 H new ATOM 0 HG SER A 53 5.621 7.398 1.819 1.00 0.00 H new ATOM 800 N VAL A 54 7.794 7.129 -2.580 1.00 0.00 N ATOM 801 CA VAL A 54 7.524 6.322 -3.764 1.00 0.00 C ATOM 802 C VAL A 54 8.747 5.505 -4.164 1.00 0.00 C ATOM 803 O VAL A 54 8.624 4.424 -4.737 1.00 0.00 O ATOM 804 CB VAL A 54 7.094 7.199 -4.955 1.00 0.00 C ATOM 805 CG1 VAL A 54 7.560 6.585 -6.266 1.00 0.00 C ATOM 806 CG2 VAL A 54 5.585 7.394 -4.955 1.00 0.00 C ATOM 0 H VAL A 54 7.888 8.128 -2.763 1.00 0.00 H new ATOM 0 HA VAL A 54 6.708 5.646 -3.507 1.00 0.00 H new ATOM 0 HB VAL A 54 7.564 8.177 -4.852 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.247 7.218 -7.096 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.647 6.502 -6.263 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.121 5.594 -6.380 1.00 0.00 H new ATOM 0 HG21 VAL A 54 5.299 8.016 -5.803 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.093 6.425 -5.033 1.00 0.00 H new ATOM 0 HG23 VAL A 54 5.281 7.881 -4.029 1.00 0.00 H new ATOM 816 N ALA A 55 9.929 6.031 -3.856 1.00 0.00 N ATOM 817 CA ALA A 55 11.176 5.349 -4.181 1.00 0.00 C ATOM 818 C ALA A 55 11.432 4.189 -3.226 1.00 0.00 C ATOM 819 O ALA A 55 11.922 3.135 -3.632 1.00 0.00 O ATOM 820 CB ALA A 55 12.338 6.331 -4.146 1.00 0.00 C ATOM 0 H ALA A 55 10.049 6.926 -3.382 1.00 0.00 H new ATOM 0 HA ALA A 55 11.088 4.943 -5.189 1.00 0.00 H new ATOM 0 HB1 ALA A 55 13.263 5.809 -4.390 1.00 0.00 H new ATOM 0 HB2 ALA A 55 12.166 7.124 -4.873 1.00 0.00 H new ATOM 0 HB3 ALA A 55 12.418 6.764 -3.149 1.00 0.00 H new ATOM 826 N ALA A 56 11.098 4.389 -1.955 1.00 0.00 N ATOM 827 CA ALA A 56 11.291 3.359 -0.943 1.00 0.00 C ATOM 828 C ALA A 56 10.248 2.254 -1.077 1.00 0.00 C ATOM 829 O ALA A 56 10.555 1.073 -0.916 1.00 0.00 O ATOM 830 CB ALA A 56 11.238 3.970 0.449 1.00 0.00 C ATOM 0 H ALA A 56 10.692 5.256 -1.602 1.00 0.00 H new ATOM 0 HA ALA A 56 12.275 2.915 -1.096 1.00 0.00 H new ATOM 0 HB1 ALA A 56 11.384 3.189 1.195 1.00 0.00 H new ATOM 0 HB2 ALA A 56 12.025 4.718 0.548 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.267 4.442 0.603 1.00 0.00 H new ATOM 836 N HIS A 57 9.013 2.647 -1.374 1.00 0.00 N ATOM 837 CA HIS A 57 7.923 1.689 -1.530 1.00 0.00 C ATOM 838 C HIS A 57 8.296 0.602 -2.534 1.00 0.00 C ATOM 839 O HIS A 57 7.930 -0.562 -2.366 1.00 0.00 O ATOM 840 CB HIS A 57 6.650 2.403 -1.984 1.00 0.00 C ATOM 841 CG HIS A 57 5.722 1.531 -2.772 1.00 0.00 C ATOM 842 ND1 HIS A 57 5.058 0.452 -2.228 1.00 0.00 N ATOM 843 CD2 HIS A 57 5.349 1.584 -4.072 1.00 0.00 C ATOM 844 CE1 HIS A 57 4.317 -0.122 -3.159 1.00 0.00 C ATOM 845 NE2 HIS A 57 4.476 0.546 -4.287 1.00 0.00 N ATOM 0 H HIS A 57 8.742 3.621 -1.511 1.00 0.00 H new ATOM 0 HA HIS A 57 7.742 1.220 -0.563 1.00 0.00 H new ATOM 0 HB2 HIS A 57 6.123 2.781 -1.108 1.00 0.00 H new ATOM 0 HB3 HIS A 57 6.924 3.267 -2.589 1.00 0.00 H new ATOM 0 HD2 HIS A 57 5.677 2.308 -4.804 1.00 0.00 H new ATOM 0 HE1 HIS A 57 3.689 -0.989 -3.021 1.00 0.00 H new ATOM 0 HE2 HIS A 57 4.024 0.326 -5.174 1.00 0.00 H new ATOM 853 N ARG A 58 9.024 0.989 -3.576 1.00 0.00 N ATOM 854 CA ARG A 58 9.443 0.047 -4.607 1.00 0.00 C ATOM 855 C ARG A 58 10.468 -0.940 -4.056 1.00 0.00 C ATOM 856 O ARG A 58 10.671 -2.017 -4.618 1.00 0.00 O ATOM 857 CB ARG A 58 10.033 0.797 -5.802 1.00 0.00 C ATOM 858 CG ARG A 58 9.065 1.777 -6.444 1.00 0.00 C ATOM 859 CD ARG A 58 9.796 2.962 -7.057 1.00 0.00 C ATOM 860 NE ARG A 58 10.793 2.542 -8.038 1.00 0.00 N ATOM 861 CZ ARG A 58 11.349 3.366 -8.920 1.00 0.00 C ATOM 862 NH1 ARG A 58 11.006 4.646 -8.943 1.00 0.00 N ATOM 863 NH2 ARG A 58 12.249 2.909 -9.781 1.00 0.00 N ATOM 0 H ARG A 58 9.336 1.948 -3.729 1.00 0.00 H new ATOM 0 HA ARG A 58 8.565 -0.511 -4.934 1.00 0.00 H new ATOM 0 HB2 ARG A 58 10.922 1.337 -5.478 1.00 0.00 H new ATOM 0 HB3 ARG A 58 10.355 0.074 -6.551 1.00 0.00 H new ATOM 0 HG2 ARG A 58 8.487 1.267 -7.214 1.00 0.00 H new ATOM 0 HG3 ARG A 58 8.356 2.133 -5.696 1.00 0.00 H new ATOM 0 HD2 ARG A 58 9.075 3.625 -7.534 1.00 0.00 H new ATOM 0 HD3 ARG A 58 10.283 3.535 -6.268 1.00 0.00 H new ATOM 0 HE ARG A 58 11.078 1.563 -8.047 1.00 0.00 H new ATOM 0 HH11 ARG A 58 10.314 5.000 -8.283 1.00 0.00 H new ATOM 0 HH12 ARG A 58 11.434 5.277 -9.621 1.00 0.00 H new ATOM 0 HH21 ARG A 58 12.515 1.924 -9.766 1.00 0.00 H new ATOM 0 HH22 ARG A 58 12.675 3.542 -10.458 1.00 0.00 H new ATOM 877 N SER A 59 11.111 -0.566 -2.955 1.00 0.00 N ATOM 878 CA SER A 59 12.118 -1.417 -2.331 1.00 0.00 C ATOM 879 C SER A 59 11.491 -2.303 -1.259 1.00 0.00 C ATOM 880 O SER A 59 12.159 -3.155 -0.672 1.00 0.00 O ATOM 881 CB SER A 59 13.228 -0.562 -1.717 1.00 0.00 C ATOM 882 OG SER A 59 14.088 -0.046 -2.718 1.00 0.00 O ATOM 0 H SER A 59 10.953 0.321 -2.476 1.00 0.00 H new ATOM 0 HA SER A 59 12.546 -2.057 -3.102 1.00 0.00 H new ATOM 0 HB2 SER A 59 12.788 0.260 -1.152 1.00 0.00 H new ATOM 0 HB3 SER A 59 13.804 -1.161 -1.012 1.00 0.00 H new ATOM 0 HG SER A 59 14.788 0.498 -2.300 1.00 0.00 H new ATOM 888 N LYS A 60 10.203 -2.097 -1.009 1.00 0.00 N ATOM 889 CA LYS A 60 9.482 -2.877 -0.009 1.00 0.00 C ATOM 890 C LYS A 60 8.349 -3.671 -0.651 1.00 0.00 C ATOM 891 O LYS A 60 8.003 -4.758 -0.190 1.00 0.00 O ATOM 892 CB LYS A 60 8.923 -1.957 1.079 1.00 0.00 C ATOM 893 CG LYS A 60 9.979 -1.102 1.756 1.00 0.00 C ATOM 894 CD LYS A 60 10.567 -1.800 2.971 1.00 0.00 C ATOM 895 CE LYS A 60 12.008 -1.378 3.214 1.00 0.00 C ATOM 896 NZ LYS A 60 12.093 -0.151 4.054 1.00 0.00 N ATOM 0 H LYS A 60 9.636 -1.396 -1.485 1.00 0.00 H new ATOM 0 HA LYS A 60 10.183 -3.579 0.443 1.00 0.00 H new ATOM 0 HB2 LYS A 60 8.168 -1.306 0.639 1.00 0.00 H new ATOM 0 HB3 LYS A 60 8.421 -2.563 1.833 1.00 0.00 H new ATOM 0 HG2 LYS A 60 10.774 -0.874 1.046 1.00 0.00 H new ATOM 0 HG3 LYS A 60 9.540 -0.151 2.059 1.00 0.00 H new ATOM 0 HD2 LYS A 60 9.966 -1.569 3.851 1.00 0.00 H new ATOM 0 HD3 LYS A 60 10.522 -2.880 2.829 1.00 0.00 H new ATOM 0 HE2 LYS A 60 12.547 -2.190 3.702 1.00 0.00 H new ATOM 0 HE3 LYS A 60 12.500 -1.198 2.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 13.091 0.104 4.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 11.601 0.631 3.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 11.646 -0.330 4.976 1.00 0.00 H new ATOM 910 N SER A 61 7.778 -3.121 -1.717 1.00 0.00 N ATOM 911 CA SER A 61 6.682 -3.777 -2.421 1.00 0.00 C ATOM 912 C SER A 61 7.129 -4.250 -3.801 1.00 0.00 C ATOM 913 O SER A 61 6.624 -5.245 -4.323 1.00 0.00 O ATOM 914 CB SER A 61 5.492 -2.826 -2.556 1.00 0.00 C ATOM 915 OG SER A 61 4.271 -3.542 -2.619 1.00 0.00 O ATOM 0 H SER A 61 8.056 -2.223 -2.113 1.00 0.00 H new ATOM 0 HA SER A 61 6.378 -4.647 -1.839 1.00 0.00 H new ATOM 0 HB2 SER A 61 5.472 -2.141 -1.708 1.00 0.00 H new ATOM 0 HB3 SER A 61 5.608 -2.219 -3.454 1.00 0.00 H new ATOM 0 HG SER A 61 3.530 -2.946 -2.385 1.00 0.00 H new ATOM 921 N HIS A 62 8.080 -3.530 -4.387 1.00 0.00 N ATOM 922 CA HIS A 62 8.597 -3.875 -5.707 1.00 0.00 C ATOM 923 C HIS A 62 10.084 -4.207 -5.638 1.00 0.00 C ATOM 924 O HIS A 62 10.843 -3.963 -6.576 1.00 0.00 O ATOM 925 CB HIS A 62 8.363 -2.725 -6.686 1.00 0.00 C ATOM 926 CG HIS A 62 6.917 -2.387 -6.881 1.00 0.00 C ATOM 927 ND1 HIS A 62 6.015 -3.251 -7.466 1.00 0.00 N ATOM 928 CD2 HIS A 62 6.217 -1.274 -6.562 1.00 0.00 C ATOM 929 CE1 HIS A 62 4.823 -2.682 -7.500 1.00 0.00 C ATOM 930 NE2 HIS A 62 4.919 -1.481 -6.957 1.00 0.00 N ATOM 0 H HIS A 62 8.508 -2.704 -3.969 1.00 0.00 H new ATOM 0 HA HIS A 62 8.063 -4.757 -6.061 1.00 0.00 H new ATOM 0 HB2 HIS A 62 8.889 -1.840 -6.326 1.00 0.00 H new ATOM 0 HB3 HIS A 62 8.800 -2.985 -7.650 1.00 0.00 H new ATOM 0 HD2 HIS A 62 6.607 -0.387 -6.085 1.00 0.00 H new ATOM 0 HE1 HIS A 62 3.923 -3.123 -7.903 1.00 0.00 H new ATOM 0 HE2 HIS A 62 4.153 -0.816 -6.849 1.00 0.00 H new ATOM 938 N PRO A 63 10.512 -4.776 -4.502 1.00 0.00 N ATOM 939 CA PRO A 63 11.912 -5.153 -4.283 1.00 0.00 C ATOM 940 C PRO A 63 12.336 -6.334 -5.150 1.00 0.00 C ATOM 941 O PRO A 63 13.517 -6.675 -5.216 1.00 0.00 O ATOM 942 CB PRO A 63 11.950 -5.536 -2.802 1.00 0.00 C ATOM 943 CG PRO A 63 10.554 -5.949 -2.482 1.00 0.00 C ATOM 944 CD PRO A 63 9.663 -5.097 -3.342 1.00 0.00 C ATOM 0 HA PRO A 63 12.597 -4.347 -4.546 1.00 0.00 H new ATOM 0 HB2 PRO A 63 12.654 -6.348 -2.621 1.00 0.00 H new ATOM 0 HB3 PRO A 63 12.266 -4.696 -2.184 1.00 0.00 H new ATOM 0 HG2 PRO A 63 10.402 -7.008 -2.692 1.00 0.00 H new ATOM 0 HG3 PRO A 63 10.335 -5.799 -1.425 1.00 0.00 H new ATOM 0 HD2 PRO A 63 8.761 -5.632 -3.640 1.00 0.00 H new ATOM 0 HD3 PRO A 63 9.341 -4.197 -2.819 1.00 0.00 H new ATOM 952 N ALA A 64 11.366 -6.954 -5.814 1.00 0.00 N ATOM 953 CA ALA A 64 11.640 -8.095 -6.678 1.00 0.00 C ATOM 954 C ALA A 64 11.711 -7.671 -8.141 1.00 0.00 C ATOM 955 O ALA A 64 12.138 -8.442 -9.002 1.00 0.00 O ATOM 956 CB ALA A 64 10.577 -9.168 -6.489 1.00 0.00 C ATOM 0 H ALA A 64 10.383 -6.685 -5.770 1.00 0.00 H new ATOM 0 HA ALA A 64 12.610 -8.506 -6.398 1.00 0.00 H new ATOM 0 HB1 ALA A 64 10.794 -10.014 -7.141 1.00 0.00 H new ATOM 0 HB2 ALA A 64 10.576 -9.500 -5.451 1.00 0.00 H new ATOM 0 HB3 ALA A 64 9.598 -8.759 -6.740 1.00 0.00 H new