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= -2.18! USER MOD Set 1.2: A 44 CYS SG : rot -45:sc= 1.19 USER MOD Set 1.3: A 57 HIS : no HD1:sc= -3.87! C(o=-9.1!,f=-9!) USER MOD Set 1.4: A 61 SER OG : rot 180:sc= 0 USER MOD Set 1.5: A 62 HIS : no HD1:sc= -4.25! C(o=-9.1!,f=-12!) USER MOD Set 2.1: A 10 CYS SG : rot 109:sc= -0.439 USER MOD Set 2.2: A 13 CYS SG : rot -38:sc= -0.288 USER MOD Set 2.3: A 26 HIS : no HD1:sc= -1.09 K(o=-13,f=-13) USER MOD Set 2.4: A 27 GLN : amide:sc= -2.82! C(o=-13!,f=-19!) USER MOD Set 2.5: A 30 HIS : no HD1:sc= -8.01! C(o=-13!,f=-13!) USER MOD Single : A 9 GLN : amide:sc= -0.457 X(o=-0.46,f=-0.043) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot 130:sc= -1.96 USER MOD Single : A 19 GLN : amide:sc= -0.213 K(o=-0.21,f=-2) USER MOD Single : A 20 LYS NZ :NH3+ -157:sc= -0.234 (180deg=-1.3!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -1.05 K(o=-1,f=-0.31) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.00608) 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 -15:sc= 0.673! USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -11.935 -11.613 9.414 1.00 0.00 N ATOM 60 CA GLY A 7 -11.857 -10.175 9.590 1.00 0.00 C ATOM 61 C GLY A 7 -11.452 -9.457 8.318 1.00 0.00 C ATOM 62 O GLY A 7 -10.531 -9.884 7.621 1.00 0.00 O ATOM 0 HA2 GLY A 7 -12.825 -9.800 9.923 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.138 -9.947 10.377 1.00 0.00 H new ATOM 66 N LEU A 8 -12.141 -8.363 8.014 1.00 0.00 N ATOM 67 CA LEU A 8 -11.849 -7.583 6.815 1.00 0.00 C ATOM 68 C LEU A 8 -10.542 -6.813 6.972 1.00 0.00 C ATOM 69 O LEU A 8 -10.179 -6.405 8.075 1.00 0.00 O ATOM 70 CB LEU A 8 -12.994 -6.613 6.523 1.00 0.00 C ATOM 71 CG LEU A 8 -14.394 -7.225 6.464 1.00 0.00 C ATOM 72 CD1 LEU A 8 -15.455 -6.148 6.633 1.00 0.00 C ATOM 73 CD2 LEU A 8 -14.594 -7.972 5.153 1.00 0.00 C ATOM 0 H LEU A 8 -12.906 -7.995 8.580 1.00 0.00 H new ATOM 0 HA LEU A 8 -11.744 -8.274 5.978 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -12.990 -5.837 7.289 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -12.794 -6.122 5.571 1.00 0.00 H new ATOM 0 HG LEU A 8 -14.494 -7.936 7.284 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -16.445 -6.602 6.588 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -15.324 -5.657 7.597 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -15.357 -5.412 5.835 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -15.596 -8.401 5.128 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -14.474 -7.281 4.319 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -13.855 -8.770 5.072 1.00 0.00 H new ATOM 85 N GLN A 9 -9.840 -6.616 5.861 1.00 0.00 N ATOM 86 CA GLN A 9 -8.574 -5.892 5.875 1.00 0.00 C ATOM 87 C GLN A 9 -8.495 -4.909 4.712 1.00 0.00 C ATOM 88 O GLN A 9 -8.643 -5.292 3.551 1.00 0.00 O ATOM 89 CB GLN A 9 -7.402 -6.873 5.810 1.00 0.00 C ATOM 90 CG GLN A 9 -6.047 -6.194 5.680 1.00 0.00 C ATOM 91 CD GLN A 9 -4.944 -6.953 6.389 1.00 0.00 C ATOM 92 OE1 GLN A 9 -4.645 -8.099 6.050 1.00 0.00 O ATOM 93 NE2 GLN A 9 -4.330 -6.317 7.380 1.00 0.00 N ATOM 0 H GLN A 9 -10.126 -6.947 4.940 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.517 -5.328 6.806 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -7.405 -7.490 6.708 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -7.546 -7.543 4.962 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -5.794 -6.095 4.624 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -6.110 -5.185 6.089 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.610 -5.368 7.628 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.579 -6.778 7.893 1.00 0.00 H new ATOM 102 N CYS A 10 -8.262 -3.641 5.031 1.00 0.00 N ATOM 103 CA CYS A 10 -8.164 -2.601 4.013 1.00 0.00 C ATOM 104 C CYS A 10 -6.865 -2.733 3.224 1.00 0.00 C ATOM 105 O CYS A 10 -5.847 -3.176 3.755 1.00 0.00 O ATOM 106 CB CYS A 10 -8.243 -1.217 4.659 1.00 0.00 C ATOM 107 SG CYS A 10 -7.544 0.121 3.639 1.00 0.00 S ATOM 0 H CYS A 10 -8.137 -3.308 5.987 1.00 0.00 H new ATOM 0 HA CYS A 10 -9.000 -2.721 3.324 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -9.287 -0.988 4.875 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.718 -1.243 5.614 1.00 0.00 H new ATOM 0 HG CYS A 10 -8.505 0.878 3.199 1.00 0.00 H new ATOM 112 N GLU A 11 -6.909 -2.346 1.953 1.00 0.00 N ATOM 113 CA GLU A 11 -5.735 -2.421 1.091 1.00 0.00 C ATOM 114 C GLU A 11 -5.058 -1.059 0.973 1.00 0.00 C ATOM 115 O GLU A 11 -3.837 -0.970 0.847 1.00 0.00 O ATOM 116 CB GLU A 11 -6.127 -2.931 -0.298 1.00 0.00 C ATOM 117 CG GLU A 11 -6.851 -1.897 -1.144 1.00 0.00 C ATOM 118 CD GLU A 11 -6.858 -2.251 -2.618 1.00 0.00 C ATOM 119 OE1 GLU A 11 -5.824 -2.743 -3.116 1.00 0.00 O ATOM 120 OE2 GLU A 11 -7.899 -2.036 -3.274 1.00 0.00 O ATOM 0 H GLU A 11 -7.744 -1.978 1.498 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.029 -3.119 1.541 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -5.229 -3.254 -0.824 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.764 -3.808 -0.187 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -7.878 -1.800 -0.793 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -6.375 -0.926 -1.010 1.00 0.00 H new ATOM 127 N ILE A 12 -5.861 -0.001 1.013 1.00 0.00 N ATOM 128 CA ILE A 12 -5.340 1.357 0.910 1.00 0.00 C ATOM 129 C ILE A 12 -4.156 1.563 1.848 1.00 0.00 C ATOM 130 O ILE A 12 -3.047 1.871 1.408 1.00 0.00 O ATOM 131 CB ILE A 12 -6.424 2.402 1.234 1.00 0.00 C ATOM 132 CG1 ILE A 12 -7.520 2.379 0.165 1.00 0.00 C ATOM 133 CG2 ILE A 12 -5.809 3.789 1.339 1.00 0.00 C ATOM 134 CD1 ILE A 12 -8.707 1.517 0.536 1.00 0.00 C ATOM 0 H ILE A 12 -6.874 -0.058 1.116 1.00 0.00 H new ATOM 0 HA ILE A 12 -5.013 1.492 -0.121 1.00 0.00 H new ATOM 0 HB ILE A 12 -6.873 2.152 2.195 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -7.863 3.398 -0.014 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -7.096 2.016 -0.771 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -6.588 4.516 1.568 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -5.061 3.796 2.132 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.336 4.050 0.392 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -9.444 1.548 -0.267 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -8.377 0.489 0.687 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -9.156 1.893 1.455 1.00 0.00 H new ATOM 146 N CYS A 13 -4.396 1.390 3.144 1.00 0.00 N ATOM 147 CA CYS A 13 -3.350 1.556 4.145 1.00 0.00 C ATOM 148 C CYS A 13 -2.953 0.210 4.745 1.00 0.00 C ATOM 149 O CYS A 13 -1.780 -0.038 5.019 1.00 0.00 O ATOM 150 CB CYS A 13 -3.821 2.501 5.253 1.00 0.00 C ATOM 151 SG CYS A 13 -5.259 1.891 6.189 1.00 0.00 S ATOM 0 H CYS A 13 -5.307 1.135 3.525 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.477 1.987 3.655 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.996 2.672 5.945 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.071 3.466 4.811 1.00 0.00 H new ATOM 0 HG CYS A 13 -6.085 1.299 5.378 1.00 0.00 H new ATOM 156 N GLY A 14 -3.941 -0.657 4.945 1.00 0.00 N ATOM 157 CA GLY A 14 -3.675 -1.967 5.510 1.00 0.00 C ATOM 158 C GLY A 14 -4.302 -2.147 6.879 1.00 0.00 C ATOM 159 O GLY A 14 -3.709 -2.760 7.766 1.00 0.00 O ATOM 0 H GLY A 14 -4.921 -0.476 4.726 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.056 -2.734 4.836 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.598 -2.115 5.585 1.00 0.00 H new ATOM 163 N PHE A 15 -5.505 -1.608 7.052 1.00 0.00 N ATOM 164 CA PHE A 15 -6.212 -1.710 8.323 1.00 0.00 C ATOM 165 C PHE A 15 -7.058 -2.979 8.375 1.00 0.00 C ATOM 166 O PHE A 15 -7.126 -3.735 7.405 1.00 0.00 O ATOM 167 CB PHE A 15 -7.101 -0.482 8.536 1.00 0.00 C ATOM 168 CG PHE A 15 -7.543 -0.302 9.960 1.00 0.00 C ATOM 169 CD1 PHE A 15 -6.657 0.153 10.922 1.00 0.00 C ATOM 170 CD2 PHE A 15 -8.846 -0.589 10.336 1.00 0.00 C ATOM 171 CE1 PHE A 15 -7.061 0.320 12.233 1.00 0.00 C ATOM 172 CE2 PHE A 15 -9.256 -0.423 11.645 1.00 0.00 C ATOM 173 CZ PHE A 15 -8.362 0.030 12.595 1.00 0.00 C ATOM 0 H PHE A 15 -6.010 -1.097 6.328 1.00 0.00 H new ATOM 0 HA PHE A 15 -5.470 -1.756 9.120 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -6.559 0.408 8.217 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -7.981 -0.566 7.899 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.638 0.380 10.644 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -9.548 -0.946 9.598 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.360 0.677 12.973 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -10.275 -0.647 11.925 1.00 0.00 H new ATOM 0 HZ PHE A 15 -8.680 0.157 13.619 1.00 0.00 H new ATOM 183 N THR A 16 -7.701 -3.208 9.516 1.00 0.00 N ATOM 184 CA THR A 16 -8.541 -4.385 9.697 1.00 0.00 C ATOM 185 C THR A 16 -9.735 -4.076 10.592 1.00 0.00 C ATOM 186 O THR A 16 -9.589 -3.457 11.647 1.00 0.00 O ATOM 187 CB THR A 16 -7.745 -5.554 10.307 1.00 0.00 C ATOM 188 OG1 THR A 16 -6.723 -5.051 11.175 1.00 0.00 O ATOM 189 CG2 THR A 16 -7.116 -6.408 9.216 1.00 0.00 C ATOM 0 H THR A 16 -7.656 -2.593 10.329 1.00 0.00 H new ATOM 0 HA THR A 16 -8.897 -4.674 8.708 1.00 0.00 H new ATOM 0 HB THR A 16 -8.434 -6.174 10.880 1.00 0.00 H new ATOM 0 HG1 THR A 16 -6.223 -5.801 11.560 1.00 0.00 H new ATOM 0 HG21 THR A 16 -6.559 -7.227 9.671 1.00 0.00 H new ATOM 0 HG22 THR A 16 -7.899 -6.813 8.575 1.00 0.00 H new ATOM 0 HG23 THR A 16 -6.439 -5.796 8.620 1.00 0.00 H new ATOM 197 N CYS A 17 -10.916 -4.512 10.167 1.00 0.00 N ATOM 198 CA CYS A 17 -12.137 -4.281 10.931 1.00 0.00 C ATOM 199 C CYS A 17 -13.084 -5.471 10.815 1.00 0.00 C ATOM 200 O CYS A 17 -13.259 -6.034 9.734 1.00 0.00 O ATOM 201 CB CYS A 17 -12.834 -3.009 10.447 1.00 0.00 C ATOM 202 SG CYS A 17 -13.775 -2.150 11.729 1.00 0.00 S ATOM 0 H CYS A 17 -11.054 -5.027 9.298 1.00 0.00 H new ATOM 0 HA CYS A 17 -11.863 -4.159 11.979 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -12.085 -2.328 10.043 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -13.506 -3.265 9.628 1.00 0.00 H new ATOM 0 HG CYS A 17 -13.448 -0.892 11.738 1.00 0.00 H new ATOM 208 N ARG A 18 -13.692 -5.849 11.934 1.00 0.00 N ATOM 209 CA ARG A 18 -14.619 -6.974 11.958 1.00 0.00 C ATOM 210 C ARG A 18 -15.899 -6.639 11.199 1.00 0.00 C ATOM 211 O ARG A 18 -16.259 -7.322 10.240 1.00 0.00 O ATOM 212 CB ARG A 18 -14.954 -7.355 13.401 1.00 0.00 C ATOM 213 CG ARG A 18 -14.012 -8.391 13.993 1.00 0.00 C ATOM 214 CD ARG A 18 -12.690 -7.767 14.411 1.00 0.00 C ATOM 215 NE ARG A 18 -11.855 -8.703 15.158 1.00 0.00 N ATOM 216 CZ ARG A 18 -11.864 -8.801 16.483 1.00 0.00 C ATOM 217 NH1 ARG A 18 -12.662 -8.025 17.203 1.00 0.00 N ATOM 218 NH2 ARG A 18 -11.075 -9.678 17.090 1.00 0.00 N ATOM 0 H ARG A 18 -13.559 -5.393 12.837 1.00 0.00 H new ATOM 0 HA ARG A 18 -14.137 -7.820 11.468 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -14.929 -6.458 14.020 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -15.973 -7.740 13.439 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.483 -8.861 14.856 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -13.829 -9.178 13.262 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -12.152 -7.429 13.525 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.883 -6.885 15.022 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.230 -9.316 14.634 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -13.271 -7.351 16.740 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -12.667 -8.102 18.220 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -10.461 -10.278 16.539 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -11.083 -9.752 18.107 1.00 0.00 H new ATOM 232 N GLN A 19 -16.581 -5.585 11.634 1.00 0.00 N ATOM 233 CA GLN A 19 -17.821 -5.161 10.995 1.00 0.00 C ATOM 234 C GLN A 19 -17.547 -4.543 9.629 1.00 0.00 C ATOM 235 O GLN A 19 -16.586 -3.793 9.457 1.00 0.00 O ATOM 236 CB GLN A 19 -18.560 -4.158 11.883 1.00 0.00 C ATOM 237 CG GLN A 19 -18.860 -4.685 13.277 1.00 0.00 C ATOM 238 CD GLN A 19 -19.470 -6.073 13.258 1.00 0.00 C ATOM 239 OE1 GLN A 19 -18.769 -7.069 13.080 1.00 0.00 O ATOM 240 NE2 GLN A 19 -20.783 -6.145 13.441 1.00 0.00 N ATOM 0 H GLN A 19 -16.296 -5.009 12.426 1.00 0.00 H new ATOM 0 HA GLN A 19 -18.447 -6.042 10.855 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -17.962 -3.251 11.968 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -19.496 -3.879 11.400 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -17.939 -4.705 13.860 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -19.541 -4.000 13.781 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -21.325 -5.293 13.585 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -21.249 -7.052 13.438 1.00 0.00 H new ATOM 249 N LYS A 20 -18.396 -4.863 8.658 1.00 0.00 N ATOM 250 CA LYS A 20 -18.246 -4.339 7.306 1.00 0.00 C ATOM 251 C LYS A 20 -18.478 -2.831 7.278 1.00 0.00 C ATOM 252 O LYS A 20 -17.614 -2.069 6.847 1.00 0.00 O ATOM 253 CB LYS A 20 -19.225 -5.033 6.356 1.00 0.00 C ATOM 254 CG LYS A 20 -18.688 -6.328 5.771 1.00 0.00 C ATOM 255 CD LYS A 20 -18.545 -7.404 6.834 1.00 0.00 C ATOM 256 CE LYS A 20 -19.815 -8.230 6.965 1.00 0.00 C ATOM 257 NZ LYS A 20 -20.828 -7.557 7.823 1.00 0.00 N ATOM 0 H LYS A 20 -19.196 -5.483 8.783 1.00 0.00 H new ATOM 0 HA LYS A 20 -17.226 -4.539 6.977 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -20.151 -5.242 6.891 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -19.474 -4.352 5.542 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -19.357 -6.678 4.985 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -17.720 -6.144 5.306 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -17.709 -8.057 6.582 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -18.310 -6.941 7.793 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -20.237 -8.407 5.976 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -19.572 -9.205 7.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -21.484 -8.267 8.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -20.350 -7.068 8.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -21.359 -6.865 7.256 1.00 0.00 H new ATOM 271 N ALA A 21 -19.649 -2.409 7.742 1.00 0.00 N ATOM 272 CA ALA A 21 -19.993 -0.992 7.773 1.00 0.00 C ATOM 273 C ALA A 21 -18.795 -0.146 8.191 1.00 0.00 C ATOM 274 O ALA A 21 -18.426 0.807 7.504 1.00 0.00 O ATOM 275 CB ALA A 21 -21.164 -0.754 8.715 1.00 0.00 C ATOM 0 H ALA A 21 -20.376 -3.028 8.102 1.00 0.00 H new ATOM 0 HA ALA A 21 -20.284 -0.691 6.766 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -21.410 0.308 8.728 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -22.028 -1.323 8.372 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -20.894 -1.077 9.720 1.00 0.00 H new ATOM 281 N SER A 22 -18.191 -0.500 9.321 1.00 0.00 N ATOM 282 CA SER A 22 -17.037 0.230 9.832 1.00 0.00 C ATOM 283 C SER A 22 -15.986 0.417 8.742 1.00 0.00 C ATOM 284 O SER A 22 -15.456 1.513 8.555 1.00 0.00 O ATOM 285 CB SER A 22 -16.427 -0.509 11.025 1.00 0.00 C ATOM 286 OG SER A 22 -17.338 -0.568 12.108 1.00 0.00 O ATOM 0 H SER A 22 -18.482 -1.288 9.900 1.00 0.00 H new ATOM 0 HA SER A 22 -17.375 1.214 10.158 1.00 0.00 H new ATOM 0 HB2 SER A 22 -16.146 -1.519 10.726 1.00 0.00 H new ATOM 0 HB3 SER A 22 -15.514 -0.005 11.341 1.00 0.00 H new ATOM 0 HG SER A 22 -16.925 -1.046 12.857 1.00 0.00 H new ATOM 292 N LEU A 23 -15.688 -0.662 8.026 1.00 0.00 N ATOM 293 CA LEU A 23 -14.700 -0.619 6.954 1.00 0.00 C ATOM 294 C LEU A 23 -15.045 0.464 5.938 1.00 0.00 C ATOM 295 O LEU A 23 -14.236 1.348 5.658 1.00 0.00 O ATOM 296 CB LEU A 23 -14.615 -1.979 6.258 1.00 0.00 C ATOM 297 CG LEU A 23 -13.572 -2.100 5.146 1.00 0.00 C ATOM 298 CD1 LEU A 23 -12.167 -1.985 5.717 1.00 0.00 C ATOM 299 CD2 LEU A 23 -13.739 -3.415 4.399 1.00 0.00 C ATOM 0 H LEU A 23 -16.116 -1.577 8.168 1.00 0.00 H new ATOM 0 HA LEU A 23 -13.732 -0.382 7.395 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -14.403 -2.738 7.011 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -15.594 -2.211 5.838 1.00 0.00 H new ATOM 0 HG LEU A 23 -13.724 -1.282 4.441 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -11.438 -2.073 4.911 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -12.051 -1.018 6.206 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -12.003 -2.781 6.443 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -12.989 -3.484 3.611 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -13.614 -4.246 5.093 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -14.734 -3.458 3.957 1.00 0.00 H new ATOM 311 N ASN A 24 -16.254 0.390 5.389 1.00 0.00 N ATOM 312 CA ASN A 24 -16.707 1.366 4.404 1.00 0.00 C ATOM 313 C ASN A 24 -16.423 2.788 4.877 1.00 0.00 C ATOM 314 O ASN A 24 -15.982 3.635 4.100 1.00 0.00 O ATOM 315 CB ASN A 24 -18.204 1.195 4.138 1.00 0.00 C ATOM 316 CG ASN A 24 -18.572 -0.238 3.803 1.00 0.00 C ATOM 317 OD1 ASN A 24 -17.865 -0.913 3.054 1.00 0.00 O ATOM 318 ND2 ASN A 24 -19.683 -0.709 4.358 1.00 0.00 N ATOM 0 H ASN A 24 -16.937 -0.335 5.609 1.00 0.00 H new ATOM 0 HA ASN A 24 -16.158 1.193 3.479 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -18.765 1.516 5.016 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -18.501 1.845 3.315 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -19.981 -1.666 4.170 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -20.238 -0.114 4.973 1.00 0.00 H new ATOM 325 N TRP A 25 -16.677 3.042 6.156 1.00 0.00 N ATOM 326 CA TRP A 25 -16.448 4.362 6.733 1.00 0.00 C ATOM 327 C TRP A 25 -14.957 4.667 6.820 1.00 0.00 C ATOM 328 O TRP A 25 -14.547 5.828 6.792 1.00 0.00 O ATOM 329 CB TRP A 25 -17.081 4.451 8.122 1.00 0.00 C ATOM 330 CG TRP A 25 -17.005 5.822 8.723 1.00 0.00 C ATOM 331 CD1 TRP A 25 -15.914 6.402 9.305 1.00 0.00 C ATOM 332 CD2 TRP A 25 -18.064 6.783 8.802 1.00 0.00 C ATOM 333 NE1 TRP A 25 -16.231 7.666 9.741 1.00 0.00 N ATOM 334 CE2 TRP A 25 -17.543 7.924 9.444 1.00 0.00 C ATOM 335 CE3 TRP A 25 -19.399 6.792 8.392 1.00 0.00 C ATOM 336 CZ2 TRP A 25 -18.313 9.059 9.685 1.00 0.00 C ATOM 337 CZ3 TRP A 25 -20.163 7.918 8.631 1.00 0.00 C ATOM 338 CH2 TRP A 25 -19.618 9.040 9.272 1.00 0.00 C ATOM 0 H TRP A 25 -17.041 2.352 6.813 1.00 0.00 H new ATOM 0 HA TRP A 25 -16.914 5.101 6.081 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -18.126 4.148 8.057 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -16.584 3.743 8.786 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -14.945 5.936 9.407 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -15.592 8.308 10.210 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -19.827 5.933 7.896 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -17.896 9.923 10.180 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -21.197 7.934 8.319 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -20.240 9.906 9.443 1.00 0.00 H new ATOM 349 N HIS A 26 -14.148 3.617 6.924 1.00 0.00 N ATOM 350 CA HIS A 26 -12.700 3.773 7.014 1.00 0.00 C ATOM 351 C HIS A 26 -12.078 3.879 5.625 1.00 0.00 C ATOM 352 O HIS A 26 -10.954 4.358 5.474 1.00 0.00 O ATOM 353 CB HIS A 26 -12.086 2.597 7.773 1.00 0.00 C ATOM 354 CG HIS A 26 -10.653 2.338 7.419 1.00 0.00 C ATOM 355 ND1 HIS A 26 -9.598 2.743 8.209 1.00 0.00 N ATOM 356 CD2 HIS A 26 -10.104 1.710 6.353 1.00 0.00 C ATOM 357 CE1 HIS A 26 -8.462 2.377 7.643 1.00 0.00 C ATOM 358 NE2 HIS A 26 -8.741 1.748 6.516 1.00 0.00 N ATOM 0 H HIS A 26 -14.470 2.650 6.948 1.00 0.00 H new ATOM 0 HA HIS A 26 -12.491 4.695 7.557 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -12.158 2.789 8.844 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -12.670 1.699 7.570 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -10.638 1.262 5.528 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -7.473 2.561 8.035 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -8.056 1.354 5.871 1.00 0.00 H new ATOM 366 N GLN A 27 -12.815 3.429 4.616 1.00 0.00 N ATOM 367 CA GLN A 27 -12.334 3.472 3.240 1.00 0.00 C ATOM 368 C GLN A 27 -12.737 4.778 2.563 1.00 0.00 C ATOM 369 O GLN A 27 -11.956 5.368 1.817 1.00 0.00 O ATOM 370 CB GLN A 27 -12.881 2.283 2.448 1.00 0.00 C ATOM 371 CG GLN A 27 -12.550 0.935 3.068 1.00 0.00 C ATOM 372 CD GLN A 27 -11.123 0.502 2.795 1.00 0.00 C ATOM 373 OE1 GLN A 27 -10.183 1.281 2.961 1.00 0.00 O ATOM 374 NE2 GLN A 27 -10.953 -0.745 2.373 1.00 0.00 N ATOM 0 H GLN A 27 -13.748 3.030 4.725 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.246 3.415 3.261 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -13.964 2.379 2.365 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -12.480 2.316 1.435 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -12.711 0.985 4.145 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -13.235 0.182 2.678 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.760 -1.356 2.249 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.015 -1.092 2.172 1.00 0.00 H new ATOM 383 N ARG A 28 -13.961 5.222 2.828 1.00 0.00 N ATOM 384 CA ARG A 28 -14.469 6.458 2.243 1.00 0.00 C ATOM 385 C ARG A 28 -13.502 7.613 2.488 1.00 0.00 C ATOM 386 O ARG A 28 -13.314 8.473 1.627 1.00 0.00 O ATOM 387 CB ARG A 28 -15.843 6.796 2.824 1.00 0.00 C ATOM 388 CG ARG A 28 -15.796 7.243 4.276 1.00 0.00 C ATOM 389 CD ARG A 28 -17.167 7.679 4.769 1.00 0.00 C ATOM 390 NE ARG A 28 -17.404 9.102 4.540 1.00 0.00 N ATOM 391 CZ ARG A 28 -16.790 10.067 5.215 1.00 0.00 C ATOM 392 NH1 ARG A 28 -15.906 9.765 6.156 1.00 0.00 N ATOM 393 NH2 ARG A 28 -17.059 11.339 4.948 1.00 0.00 N ATOM 0 H ARG A 28 -14.620 4.745 3.444 1.00 0.00 H new ATOM 0 HA ARG A 28 -14.564 6.309 1.167 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -16.298 7.584 2.224 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -16.488 5.921 2.742 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -15.427 6.427 4.897 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -15.091 8.068 4.381 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -17.937 7.097 4.262 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -17.255 7.464 5.834 1.00 0.00 H new ATOM 0 HE ARG A 28 -18.078 9.369 3.822 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -15.695 8.789 6.364 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -15.436 10.509 6.672 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -17.738 11.576 4.224 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -16.587 12.080 5.467 1.00 0.00 H new ATOM 407 N LYS A 29 -12.892 7.626 3.668 1.00 0.00 N ATOM 408 CA LYS A 29 -11.944 8.674 4.028 1.00 0.00 C ATOM 409 C LYS A 29 -10.747 8.673 3.082 1.00 0.00 C ATOM 410 O LYS A 29 -10.276 9.730 2.660 1.00 0.00 O ATOM 411 CB LYS A 29 -11.468 8.486 5.470 1.00 0.00 C ATOM 412 CG LYS A 29 -10.314 7.507 5.607 1.00 0.00 C ATOM 413 CD LYS A 29 -9.804 7.444 7.037 1.00 0.00 C ATOM 414 CE LYS A 29 -10.619 6.472 7.877 1.00 0.00 C ATOM 415 NZ LYS A 29 -10.631 6.858 9.315 1.00 0.00 N ATOM 0 H LYS A 29 -13.037 6.922 4.392 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.452 9.634 3.942 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.163 9.452 5.872 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.303 8.137 6.077 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.637 6.515 5.291 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.502 7.804 4.943 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.758 7.139 7.038 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.847 8.437 7.484 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.642 6.437 7.502 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.207 5.468 7.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.196 6.171 9.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.657 6.867 9.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.048 7.805 9.417 1.00 0.00 H new ATOM 429 N HIS A 30 -10.260 7.481 2.752 1.00 0.00 N ATOM 430 CA HIS A 30 -9.120 7.344 1.853 1.00 0.00 C ATOM 431 C HIS A 30 -9.357 8.106 0.553 1.00 0.00 C ATOM 432 O HIS A 30 -8.472 8.807 0.063 1.00 0.00 O ATOM 433 CB HIS A 30 -8.856 5.868 1.552 1.00 0.00 C ATOM 434 CG HIS A 30 -8.164 5.144 2.665 1.00 0.00 C ATOM 435 ND1 HIS A 30 -7.065 5.652 3.325 1.00 0.00 N ATOM 436 CD2 HIS A 30 -8.422 3.944 3.235 1.00 0.00 C ATOM 437 CE1 HIS A 30 -6.676 4.795 4.252 1.00 0.00 C ATOM 438 NE2 HIS A 30 -7.483 3.750 4.219 1.00 0.00 N ATOM 0 H HIS A 30 -10.637 6.597 3.093 1.00 0.00 H new ATOM 0 HA HIS A 30 -8.246 7.769 2.347 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -9.804 5.373 1.342 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -8.250 5.793 0.649 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -9.218 3.265 2.966 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -5.840 4.927 4.923 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -7.419 2.932 4.825 1.00 0.00 H new ATOM 521 N LEU A 37 -0.982 12.095 -1.604 1.00 0.00 N ATOM 522 CA LEU A 37 -0.119 11.452 -2.588 1.00 0.00 C ATOM 523 C LEU A 37 -0.304 12.078 -3.967 1.00 0.00 C ATOM 524 O LEU A 37 -1.422 12.158 -4.478 1.00 0.00 O ATOM 525 CB LEU A 37 -0.414 9.953 -2.652 1.00 0.00 C ATOM 526 CG LEU A 37 -0.674 9.262 -1.313 1.00 0.00 C ATOM 527 CD1 LEU A 37 0.175 9.887 -0.216 1.00 0.00 C ATOM 528 CD2 LEU A 37 -2.150 9.333 -0.953 1.00 0.00 C ATOM 0 HA LEU A 37 0.916 11.599 -2.279 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.284 9.801 -3.291 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.428 9.458 -3.136 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.394 8.213 -1.408 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.023 9.382 0.730 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.230 9.783 -0.469 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -0.073 10.944 -0.122 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.316 8.836 0.003 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -2.456 10.376 -0.877 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -2.737 8.838 -1.726 1.00 0.00 H new ATOM 540 N ARG A 38 0.798 12.518 -4.564 1.00 0.00 N ATOM 541 CA ARG A 38 0.757 13.136 -5.884 1.00 0.00 C ATOM 542 C ARG A 38 1.566 12.323 -6.890 1.00 0.00 C ATOM 543 O ARG A 38 1.244 12.287 -8.078 1.00 0.00 O ATOM 544 CB ARG A 38 1.294 14.567 -5.818 1.00 0.00 C ATOM 545 CG ARG A 38 0.865 15.322 -4.571 1.00 0.00 C ATOM 546 CD ARG A 38 1.914 15.228 -3.474 1.00 0.00 C ATOM 547 NE ARG A 38 1.473 15.871 -2.239 1.00 0.00 N ATOM 548 CZ ARG A 38 2.288 16.529 -1.422 1.00 0.00 C ATOM 549 NH1 ARG A 38 3.579 16.631 -1.708 1.00 0.00 N ATOM 550 NH2 ARG A 38 1.812 17.088 -0.317 1.00 0.00 N ATOM 0 H ARG A 38 1.730 12.458 -4.155 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.282 13.160 -6.214 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.383 14.540 -5.859 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.955 15.114 -6.698 1.00 0.00 H new ATOM 0 HG2 ARG A 38 0.690 16.369 -4.820 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.080 14.919 -4.207 1.00 0.00 H new ATOM 0 HD2 ARG A 38 2.139 14.180 -3.277 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.838 15.694 -3.815 1.00 0.00 H new ATOM 0 HE ARG A 38 0.486 15.812 -1.990 1.00 0.00 H new ATOM 0 HH11 ARG A 38 3.949 16.204 -2.557 1.00 0.00 H new ATOM 0 HH12 ARG A 38 4.202 17.137 -1.079 1.00 0.00 H new ATOM 0 HH21 ARG A 38 0.819 17.013 -0.094 1.00 0.00 H new ATOM 0 HH22 ARG A 38 2.439 17.593 0.310 1.00 0.00 H new ATOM 564 N PHE A 39 2.619 11.672 -6.407 1.00 0.00 N ATOM 565 CA PHE A 39 3.476 10.860 -7.263 1.00 0.00 C ATOM 566 C PHE A 39 3.096 9.385 -7.172 1.00 0.00 C ATOM 567 O PHE A 39 3.436 8.688 -6.216 1.00 0.00 O ATOM 568 CB PHE A 39 4.944 11.045 -6.874 1.00 0.00 C ATOM 569 CG PHE A 39 5.337 12.482 -6.681 1.00 0.00 C ATOM 570 CD1 PHE A 39 4.966 13.167 -5.535 1.00 0.00 C ATOM 571 CD2 PHE A 39 6.077 13.147 -7.646 1.00 0.00 C ATOM 572 CE1 PHE A 39 5.326 14.490 -5.356 1.00 0.00 C ATOM 573 CE2 PHE A 39 6.440 14.469 -7.471 1.00 0.00 C ATOM 574 CZ PHE A 39 6.064 15.141 -6.325 1.00 0.00 C ATOM 0 H PHE A 39 2.900 11.691 -5.427 1.00 0.00 H new ATOM 0 HA PHE A 39 3.336 11.190 -8.292 1.00 0.00 H new ATOM 0 HB2 PHE A 39 5.139 10.496 -5.953 1.00 0.00 H new ATOM 0 HB3 PHE A 39 5.574 10.605 -7.647 1.00 0.00 H new ATOM 0 HD1 PHE A 39 4.390 12.662 -4.774 1.00 0.00 H new ATOM 0 HD2 PHE A 39 6.373 12.626 -8.545 1.00 0.00 H new ATOM 0 HE1 PHE A 39 5.030 15.014 -4.459 1.00 0.00 H new ATOM 0 HE2 PHE A 39 7.017 14.976 -8.230 1.00 0.00 H new ATOM 0 HZ PHE A 39 6.347 16.174 -6.187 1.00 0.00 H new ATOM 584 N PRO A 40 2.372 8.897 -8.191 1.00 0.00 N ATOM 585 CA PRO A 40 1.929 7.501 -8.250 1.00 0.00 C ATOM 586 C PRO A 40 3.086 6.535 -8.481 1.00 0.00 C ATOM 587 O PRO A 40 4.213 6.953 -8.748 1.00 0.00 O ATOM 588 CB PRO A 40 0.971 7.483 -9.444 1.00 0.00 C ATOM 589 CG PRO A 40 1.415 8.616 -10.303 1.00 0.00 C ATOM 590 CD PRO A 40 1.931 9.671 -9.363 1.00 0.00 C ATOM 0 HA PRO A 40 1.472 7.179 -7.314 1.00 0.00 H new ATOM 0 HB2 PRO A 40 1.024 6.535 -9.980 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.063 7.611 -9.124 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.193 8.298 -10.997 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.589 8.998 -10.903 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.753 10.235 -9.804 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.155 10.390 -9.101 1.00 0.00 H new ATOM 598 N CYS A 41 2.801 5.242 -8.377 1.00 0.00 N ATOM 599 CA CYS A 41 3.817 4.216 -8.574 1.00 0.00 C ATOM 600 C CYS A 41 3.645 3.533 -9.928 1.00 0.00 C ATOM 601 O CYS A 41 2.690 2.787 -10.140 1.00 0.00 O ATOM 602 CB CYS A 41 3.747 3.176 -7.454 1.00 0.00 C ATOM 603 SG CYS A 41 5.182 2.056 -7.388 1.00 0.00 S ATOM 0 H CYS A 41 1.873 4.879 -8.157 1.00 0.00 H new ATOM 0 HA CYS A 41 4.794 4.699 -8.551 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.659 3.693 -6.498 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.842 2.582 -7.580 1.00 0.00 H new ATOM 0 HG CYS A 41 6.230 2.716 -6.992 1.00 0.00 H new ATOM 608 N GLU A 42 4.577 3.794 -10.839 1.00 0.00 N ATOM 609 CA GLU A 42 4.527 3.205 -12.172 1.00 0.00 C ATOM 610 C GLU A 42 4.777 1.700 -12.112 1.00 0.00 C ATOM 611 O GLU A 42 4.801 1.022 -13.139 1.00 0.00 O ATOM 612 CB GLU A 42 5.560 3.868 -13.086 1.00 0.00 C ATOM 613 CG GLU A 42 6.998 3.578 -12.691 1.00 0.00 C ATOM 614 CD GLU A 42 7.999 4.109 -13.699 1.00 0.00 C ATOM 615 OE1 GLU A 42 8.238 3.422 -14.714 1.00 0.00 O ATOM 616 OE2 GLU A 42 8.542 5.210 -13.472 1.00 0.00 O ATOM 0 H GLU A 42 5.375 4.409 -10.679 1.00 0.00 H new ATOM 0 HA GLU A 42 3.530 3.375 -12.579 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.398 3.529 -14.109 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.400 4.946 -13.078 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.200 4.022 -11.716 1.00 0.00 H new ATOM 0 HG3 GLU A 42 7.131 2.501 -12.585 1.00 0.00 H new ATOM 623 N PHE A 43 4.963 1.186 -10.901 1.00 0.00 N ATOM 624 CA PHE A 43 5.213 -0.238 -10.705 1.00 0.00 C ATOM 625 C PHE A 43 3.920 -0.976 -10.370 1.00 0.00 C ATOM 626 O PHE A 43 3.529 -1.914 -11.064 1.00 0.00 O ATOM 627 CB PHE A 43 6.238 -0.449 -9.589 1.00 0.00 C ATOM 628 CG PHE A 43 7.650 -0.565 -10.087 1.00 0.00 C ATOM 629 CD1 PHE A 43 8.119 -1.759 -10.609 1.00 0.00 C ATOM 630 CD2 PHE A 43 8.509 0.521 -10.033 1.00 0.00 C ATOM 631 CE1 PHE A 43 9.418 -1.869 -11.068 1.00 0.00 C ATOM 632 CE2 PHE A 43 9.809 0.418 -10.491 1.00 0.00 C ATOM 633 CZ PHE A 43 10.264 -0.780 -11.008 1.00 0.00 C ATOM 0 H PHE A 43 4.945 1.734 -10.041 1.00 0.00 H new ATOM 0 HA PHE A 43 5.611 -0.643 -11.635 1.00 0.00 H new ATOM 0 HB2 PHE A 43 6.176 0.383 -8.887 1.00 0.00 H new ATOM 0 HB3 PHE A 43 5.981 -1.352 -9.036 1.00 0.00 H new ATOM 0 HD1 PHE A 43 7.462 -2.615 -10.658 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.159 1.459 -9.628 1.00 0.00 H new ATOM 0 HE1 PHE A 43 9.771 -2.806 -11.473 1.00 0.00 H new ATOM 0 HE2 PHE A 43 10.468 1.272 -10.445 1.00 0.00 H new ATOM 0 HZ PHE A 43 11.280 -0.864 -11.365 1.00 0.00 H new ATOM 643 N CYS A 44 3.261 -0.545 -9.299 1.00 0.00 N ATOM 644 CA CYS A 44 2.013 -1.164 -8.869 1.00 0.00 C ATOM 645 C CYS A 44 0.837 -0.211 -9.067 1.00 0.00 C ATOM 646 O CYS A 44 -0.277 -0.638 -9.370 1.00 0.00 O ATOM 647 CB CYS A 44 2.105 -1.578 -7.399 1.00 0.00 C ATOM 648 SG CYS A 44 2.453 -0.201 -6.258 1.00 0.00 S ATOM 0 H CYS A 44 3.571 0.230 -8.713 1.00 0.00 H new ATOM 0 HA CYS A 44 1.847 -2.051 -9.480 1.00 0.00 H new ATOM 0 HB2 CYS A 44 1.167 -2.050 -7.106 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.887 -2.330 -7.293 1.00 0.00 H new ATOM 0 HG CYS A 44 3.403 0.539 -6.748 1.00 0.00 H new ATOM 653 N GLY A 45 1.094 1.082 -8.894 1.00 0.00 N ATOM 654 CA GLY A 45 0.048 2.074 -9.058 1.00 0.00 C ATOM 655 C GLY A 45 -0.172 2.897 -7.804 1.00 0.00 C ATOM 656 O GLY A 45 -0.918 3.877 -7.818 1.00 0.00 O ATOM 0 H GLY A 45 2.008 1.460 -8.643 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.307 2.737 -9.883 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.882 1.575 -9.329 1.00 0.00 H new ATOM 660 N LYS A 46 0.477 2.499 -6.715 1.00 0.00 N ATOM 661 CA LYS A 46 0.349 3.206 -5.446 1.00 0.00 C ATOM 662 C LYS A 46 0.620 4.696 -5.624 1.00 0.00 C ATOM 663 O LYS A 46 0.898 5.159 -6.731 1.00 0.00 O ATOM 664 CB LYS A 46 1.316 2.621 -4.414 1.00 0.00 C ATOM 665 CG LYS A 46 0.730 1.466 -3.619 1.00 0.00 C ATOM 666 CD LYS A 46 1.699 0.972 -2.557 1.00 0.00 C ATOM 667 CE LYS A 46 1.573 1.774 -1.271 1.00 0.00 C ATOM 668 NZ LYS A 46 0.382 1.364 -0.476 1.00 0.00 N ATOM 0 H LYS A 46 1.097 1.690 -6.686 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.673 3.081 -5.090 1.00 0.00 H new ATOM 0 HB2 LYS A 46 2.217 2.280 -4.924 1.00 0.00 H new ATOM 0 HB3 LYS A 46 1.619 3.409 -3.725 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -0.199 1.783 -3.146 1.00 0.00 H new ATOM 0 HG3 LYS A 46 0.481 0.648 -4.294 1.00 0.00 H new ATOM 0 HD2 LYS A 46 1.508 -0.081 -2.350 1.00 0.00 H new ATOM 0 HD3 LYS A 46 2.720 1.043 -2.933 1.00 0.00 H new ATOM 0 HE2 LYS A 46 2.473 1.642 -0.671 1.00 0.00 H new ATOM 0 HE3 LYS A 46 1.502 2.835 -1.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 0.040 2.174 0.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -0.370 1.042 -1.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 0.644 0.589 0.167 1.00 0.00 H new ATOM 682 N ARG A 47 0.538 5.443 -4.528 1.00 0.00 N ATOM 683 CA ARG A 47 0.775 6.881 -4.563 1.00 0.00 C ATOM 684 C ARG A 47 1.431 7.356 -3.270 1.00 0.00 C ATOM 685 O ARG A 47 1.128 6.856 -2.187 1.00 0.00 O ATOM 686 CB ARG A 47 -0.541 7.630 -4.784 1.00 0.00 C ATOM 687 CG ARG A 47 -1.221 7.291 -6.101 1.00 0.00 C ATOM 688 CD ARG A 47 -2.644 7.825 -6.146 1.00 0.00 C ATOM 689 NE ARG A 47 -2.681 9.285 -6.142 1.00 0.00 N ATOM 690 CZ ARG A 47 -2.583 10.026 -7.241 1.00 0.00 C ATOM 691 NH1 ARG A 47 -2.443 9.446 -8.425 1.00 0.00 N ATOM 692 NH2 ARG A 47 -2.625 11.349 -7.156 1.00 0.00 N ATOM 0 H ARG A 47 0.309 5.076 -3.604 1.00 0.00 H new ATOM 0 HA ARG A 47 1.451 7.093 -5.392 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -1.222 7.401 -3.964 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.349 8.702 -4.749 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.647 7.711 -6.927 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -1.232 6.210 -6.238 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -3.143 7.452 -7.041 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -3.201 7.446 -5.289 1.00 0.00 H new ATOM 0 HE ARG A 47 -2.788 9.762 -5.247 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -2.410 8.429 -8.494 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -2.368 10.017 -9.267 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -2.733 11.798 -6.247 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -2.550 11.917 -8.000 1.00 0.00 H new ATOM 706 N PHE A 48 2.334 8.324 -3.392 1.00 0.00 N ATOM 707 CA PHE A 48 3.035 8.866 -2.234 1.00 0.00 C ATOM 708 C PHE A 48 3.005 10.391 -2.244 1.00 0.00 C ATOM 709 O PHE A 48 2.893 11.012 -3.300 1.00 0.00 O ATOM 710 CB PHE A 48 4.484 8.373 -2.212 1.00 0.00 C ATOM 711 CG PHE A 48 4.608 6.878 -2.159 1.00 0.00 C ATOM 712 CD1 PHE A 48 4.153 6.093 -3.207 1.00 0.00 C ATOM 713 CD2 PHE A 48 5.180 6.255 -1.061 1.00 0.00 C ATOM 714 CE1 PHE A 48 4.265 4.717 -3.159 1.00 0.00 C ATOM 715 CE2 PHE A 48 5.295 4.879 -1.008 1.00 0.00 C ATOM 716 CZ PHE A 48 4.838 4.109 -2.059 1.00 0.00 C ATOM 0 H PHE A 48 2.597 8.749 -4.281 1.00 0.00 H new ATOM 0 HA PHE A 48 2.525 8.517 -1.336 1.00 0.00 H new ATOM 0 HB2 PHE A 48 4.998 8.741 -3.100 1.00 0.00 H new ATOM 0 HB3 PHE A 48 4.992 8.802 -1.349 1.00 0.00 H new ATOM 0 HD1 PHE A 48 3.706 6.562 -4.071 1.00 0.00 H new ATOM 0 HD2 PHE A 48 5.540 6.852 -0.237 1.00 0.00 H new ATOM 0 HE1 PHE A 48 3.905 4.117 -3.981 1.00 0.00 H new ATOM 0 HE2 PHE A 48 5.742 4.407 -0.146 1.00 0.00 H new ATOM 0 HZ PHE A 48 4.928 3.033 -2.021 1.00 0.00 H new ATOM 726 N GLU A 49 3.104 10.987 -1.060 1.00 0.00 N ATOM 727 CA GLU A 49 3.086 12.439 -0.933 1.00 0.00 C ATOM 728 C GLU A 49 4.255 13.066 -1.687 1.00 0.00 C ATOM 729 O GLU A 49 4.230 14.251 -2.021 1.00 0.00 O ATOM 730 CB GLU A 49 3.141 12.845 0.542 1.00 0.00 C ATOM 731 CG GLU A 49 4.143 12.045 1.356 1.00 0.00 C ATOM 732 CD GLU A 49 4.556 12.753 2.632 1.00 0.00 C ATOM 733 OE1 GLU A 49 5.003 13.916 2.547 1.00 0.00 O ATOM 734 OE2 GLU A 49 4.431 12.145 3.716 1.00 0.00 O ATOM 0 H GLU A 49 3.197 10.487 -0.176 1.00 0.00 H new ATOM 0 HA GLU A 49 2.156 12.804 -1.369 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.393 13.903 0.610 1.00 0.00 H new ATOM 0 HB3 GLU A 49 2.150 12.724 0.981 1.00 0.00 H new ATOM 0 HG2 GLU A 49 3.711 11.076 1.606 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.028 11.853 0.749 1.00 0.00 H new ATOM 741 N LYS A 50 5.279 12.262 -1.953 1.00 0.00 N ATOM 742 CA LYS A 50 6.458 12.736 -2.669 1.00 0.00 C ATOM 743 C LYS A 50 7.171 11.581 -3.366 1.00 0.00 C ATOM 744 O LYS A 50 6.927 10.408 -3.083 1.00 0.00 O ATOM 745 CB LYS A 50 7.419 13.434 -1.704 1.00 0.00 C ATOM 746 CG LYS A 50 7.234 13.020 -0.255 1.00 0.00 C ATOM 747 CD LYS A 50 8.258 13.685 0.650 1.00 0.00 C ATOM 748 CE LYS A 50 9.598 12.967 0.596 1.00 0.00 C ATOM 749 NZ LYS A 50 10.579 13.551 1.553 1.00 0.00 N ATOM 0 H LYS A 50 5.316 11.279 -1.684 1.00 0.00 H new ATOM 0 HA LYS A 50 6.131 13.449 -3.426 1.00 0.00 H new ATOM 0 HB2 LYS A 50 8.444 13.219 -2.006 1.00 0.00 H new ATOM 0 HB3 LYS A 50 7.282 14.512 -1.785 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.229 13.285 0.075 1.00 0.00 H new ATOM 0 HG3 LYS A 50 7.322 11.937 -0.171 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.389 14.725 0.351 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.889 13.692 1.676 1.00 0.00 H new ATOM 0 HE2 LYS A 50 9.454 11.911 0.823 1.00 0.00 H new ATOM 0 HE3 LYS A 50 10.000 13.023 -0.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 11.479 13.034 1.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 10.736 14.552 1.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 10.207 13.474 2.521 1.00 0.00 H new ATOM 763 N PRO A 51 8.074 11.919 -4.298 1.00 0.00 N ATOM 764 CA PRO A 51 8.843 10.924 -5.053 1.00 0.00 C ATOM 765 C PRO A 51 9.865 10.200 -4.184 1.00 0.00 C ATOM 766 O PRO A 51 10.008 8.980 -4.264 1.00 0.00 O ATOM 767 CB PRO A 51 9.548 11.760 -6.124 1.00 0.00 C ATOM 768 CG PRO A 51 9.644 13.126 -5.537 1.00 0.00 C ATOM 769 CD PRO A 51 8.416 13.298 -4.686 1.00 0.00 C ATOM 0 HA PRO A 51 8.206 10.137 -5.457 1.00 0.00 H new ATOM 0 HB2 PRO A 51 10.535 11.358 -6.354 1.00 0.00 H new ATOM 0 HB3 PRO A 51 8.982 11.768 -7.056 1.00 0.00 H new ATOM 0 HG2 PRO A 51 10.550 13.232 -4.940 1.00 0.00 H new ATOM 0 HG3 PRO A 51 9.687 13.885 -6.319 1.00 0.00 H new ATOM 0 HD2 PRO A 51 8.615 13.923 -3.815 1.00 0.00 H new ATOM 0 HD3 PRO A 51 7.606 13.772 -5.240 1.00 0.00 H new ATOM 777 N ASP A 52 10.572 10.958 -3.354 1.00 0.00 N ATOM 778 CA ASP A 52 11.581 10.388 -2.468 1.00 0.00 C ATOM 779 C ASP A 52 11.081 9.090 -1.840 1.00 0.00 C ATOM 780 O ASP A 52 11.845 8.143 -1.658 1.00 0.00 O ATOM 781 CB ASP A 52 11.953 11.388 -1.373 1.00 0.00 C ATOM 782 CG ASP A 52 13.223 11.000 -0.641 1.00 0.00 C ATOM 783 OD1 ASP A 52 13.545 9.794 -0.612 1.00 0.00 O ATOM 784 OD2 ASP A 52 13.895 11.902 -0.098 1.00 0.00 O ATOM 0 H ASP A 52 10.465 11.969 -3.276 1.00 0.00 H new ATOM 0 HA ASP A 52 12.467 10.166 -3.062 1.00 0.00 H new ATOM 0 HB2 ASP A 52 12.080 12.376 -1.815 1.00 0.00 H new ATOM 0 HB3 ASP A 52 11.133 11.461 -0.658 1.00 0.00 H new ATOM 789 N SER A 53 9.794 9.055 -1.511 1.00 0.00 N ATOM 790 CA SER A 53 9.193 7.876 -0.899 1.00 0.00 C ATOM 791 C SER A 53 8.830 6.840 -1.958 1.00 0.00 C ATOM 792 O SER A 53 8.832 5.637 -1.694 1.00 0.00 O ATOM 793 CB SER A 53 7.946 8.267 -0.104 1.00 0.00 C ATOM 794 OG SER A 53 8.296 8.929 1.100 1.00 0.00 O ATOM 0 H SER A 53 9.147 9.830 -1.658 1.00 0.00 H new ATOM 0 HA SER A 53 9.924 7.437 -0.221 1.00 0.00 H new ATOM 0 HB2 SER A 53 7.314 8.916 -0.709 1.00 0.00 H new ATOM 0 HB3 SER A 53 7.362 7.376 0.124 1.00 0.00 H new ATOM 0 HG SER A 53 7.482 9.170 1.589 1.00 0.00 H new ATOM 800 N VAL A 54 8.517 7.315 -3.160 1.00 0.00 N ATOM 801 CA VAL A 54 8.152 6.431 -4.261 1.00 0.00 C ATOM 802 C VAL A 54 9.360 5.645 -4.758 1.00 0.00 C ATOM 803 O VAL A 54 9.233 4.501 -5.192 1.00 0.00 O ATOM 804 CB VAL A 54 7.547 7.220 -5.437 1.00 0.00 C ATOM 805 CG1 VAL A 54 7.917 6.571 -6.762 1.00 0.00 C ATOM 806 CG2 VAL A 54 6.037 7.324 -5.288 1.00 0.00 C ATOM 0 H VAL A 54 8.509 8.307 -3.396 1.00 0.00 H new ATOM 0 HA VAL A 54 7.404 5.737 -3.876 1.00 0.00 H new ATOM 0 HB VAL A 54 7.960 8.229 -5.426 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.481 7.142 -7.581 1.00 0.00 H new ATOM 0 HG12 VAL A 54 9.002 6.554 -6.869 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.534 5.551 -6.787 1.00 0.00 H new ATOM 0 HG21 VAL A 54 5.626 7.885 -6.128 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.603 6.324 -5.272 1.00 0.00 H new ATOM 0 HG23 VAL A 54 5.798 7.838 -4.357 1.00 0.00 H new ATOM 816 N ALA A 55 10.533 6.268 -4.690 1.00 0.00 N ATOM 817 CA ALA A 55 11.765 5.626 -5.131 1.00 0.00 C ATOM 818 C ALA A 55 12.179 4.515 -4.172 1.00 0.00 C ATOM 819 O ALA A 55 12.648 3.459 -4.595 1.00 0.00 O ATOM 820 CB ALA A 55 12.878 6.655 -5.263 1.00 0.00 C ATOM 0 H ALA A 55 10.655 7.216 -4.334 1.00 0.00 H new ATOM 0 HA ALA A 55 11.583 5.177 -6.107 1.00 0.00 H new ATOM 0 HB1 ALA A 55 13.792 6.162 -5.593 1.00 0.00 H new ATOM 0 HB2 ALA A 55 12.590 7.411 -5.993 1.00 0.00 H new ATOM 0 HB3 ALA A 55 13.050 7.130 -4.297 1.00 0.00 H new ATOM 826 N ALA A 56 12.004 4.762 -2.878 1.00 0.00 N ATOM 827 CA ALA A 56 12.358 3.782 -1.859 1.00 0.00 C ATOM 828 C ALA A 56 11.362 2.627 -1.837 1.00 0.00 C ATOM 829 O ALA A 56 11.742 1.470 -1.656 1.00 0.00 O ATOM 830 CB ALA A 56 12.430 4.445 -0.491 1.00 0.00 C ATOM 0 H ALA A 56 11.619 5.632 -2.511 1.00 0.00 H new ATOM 0 HA ALA A 56 13.339 3.376 -2.107 1.00 0.00 H new ATOM 0 HB1 ALA A 56 12.695 3.701 0.260 1.00 0.00 H new ATOM 0 HB2 ALA A 56 13.186 5.230 -0.507 1.00 0.00 H new ATOM 0 HB3 ALA A 56 11.461 4.879 -0.245 1.00 0.00 H new ATOM 836 N HIS A 57 10.086 2.949 -2.022 1.00 0.00 N ATOM 837 CA HIS A 57 9.035 1.938 -2.024 1.00 0.00 C ATOM 838 C HIS A 57 9.334 0.845 -3.046 1.00 0.00 C ATOM 839 O HIS A 57 9.007 -0.322 -2.835 1.00 0.00 O ATOM 840 CB HIS A 57 7.681 2.580 -2.328 1.00 0.00 C ATOM 841 CG HIS A 57 6.697 1.637 -2.949 1.00 0.00 C ATOM 842 ND1 HIS A 57 6.157 0.562 -2.275 1.00 0.00 N ATOM 843 CD2 HIS A 57 6.154 1.613 -4.188 1.00 0.00 C ATOM 844 CE1 HIS A 57 5.326 -0.084 -3.074 1.00 0.00 C ATOM 845 NE2 HIS A 57 5.306 0.535 -4.241 1.00 0.00 N ATOM 0 H HIS A 57 9.755 3.902 -2.172 1.00 0.00 H new ATOM 0 HA HIS A 57 8.999 1.485 -1.033 1.00 0.00 H new ATOM 0 HB2 HIS A 57 7.260 2.975 -1.404 1.00 0.00 H new ATOM 0 HB3 HIS A 57 7.832 3.427 -2.997 1.00 0.00 H new ATOM 0 HD2 HIS A 57 6.351 2.312 -4.987 1.00 0.00 H new ATOM 0 HE1 HIS A 57 4.760 -0.967 -2.817 1.00 0.00 H new ATOM 0 HE2 HIS A 57 4.751 0.257 -5.050 1.00 0.00 H new ATOM 853 N ARG A 58 9.957 1.233 -4.154 1.00 0.00 N ATOM 854 CA ARG A 58 10.298 0.287 -5.210 1.00 0.00 C ATOM 855 C ARG A 58 11.471 -0.595 -4.792 1.00 0.00 C ATOM 856 O ARG A 58 11.693 -1.662 -5.363 1.00 0.00 O ATOM 857 CB ARG A 58 10.641 1.032 -6.501 1.00 0.00 C ATOM 858 CG ARG A 58 9.518 1.923 -7.007 1.00 0.00 C ATOM 859 CD ARG A 58 10.060 3.140 -7.741 1.00 0.00 C ATOM 860 NE ARG A 58 10.949 2.767 -8.837 1.00 0.00 N ATOM 861 CZ ARG A 58 11.281 3.589 -9.827 1.00 0.00 C ATOM 862 NH1 ARG A 58 10.799 4.824 -9.856 1.00 0.00 N ATOM 863 NH2 ARG A 58 12.096 3.176 -10.789 1.00 0.00 N ATOM 0 H ARG A 58 10.236 2.196 -4.344 1.00 0.00 H new ATOM 0 HA ARG A 58 9.431 -0.350 -5.386 1.00 0.00 H new ATOM 0 HB2 ARG A 58 11.529 1.641 -6.334 1.00 0.00 H new ATOM 0 HB3 ARG A 58 10.893 0.306 -7.274 1.00 0.00 H new ATOM 0 HG2 ARG A 58 8.872 1.352 -7.674 1.00 0.00 H new ATOM 0 HG3 ARG A 58 8.903 2.247 -6.168 1.00 0.00 H new ATOM 0 HD2 ARG A 58 9.229 3.727 -8.132 1.00 0.00 H new ATOM 0 HD3 ARG A 58 10.598 3.777 -7.039 1.00 0.00 H new ATOM 0 HE ARG A 58 11.337 1.824 -8.843 1.00 0.00 H new ATOM 0 HH11 ARG A 58 10.172 5.144 -9.118 1.00 0.00 H new ATOM 0 HH12 ARG A 58 11.055 5.454 -10.617 1.00 0.00 H new ATOM 0 HH21 ARG A 58 12.468 2.227 -10.769 1.00 0.00 H new ATOM 0 HH22 ARG A 58 12.350 3.808 -11.548 1.00 0.00 H new ATOM 877 N SER A 59 12.219 -0.140 -3.792 1.00 0.00 N ATOM 878 CA SER A 59 13.372 -0.885 -3.300 1.00 0.00 C ATOM 879 C SER A 59 12.978 -1.791 -2.138 1.00 0.00 C ATOM 880 O SER A 59 13.780 -2.596 -1.662 1.00 0.00 O ATOM 881 CB SER A 59 14.477 0.077 -2.859 1.00 0.00 C ATOM 882 OG SER A 59 15.501 -0.608 -2.159 1.00 0.00 O ATOM 0 H SER A 59 12.047 0.741 -3.307 1.00 0.00 H new ATOM 0 HA SER A 59 13.745 -1.508 -4.113 1.00 0.00 H new ATOM 0 HB2 SER A 59 14.899 0.575 -3.732 1.00 0.00 H new ATOM 0 HB3 SER A 59 14.054 0.854 -2.222 1.00 0.00 H new ATOM 0 HG SER A 59 15.182 -1.498 -1.901 1.00 0.00 H new ATOM 888 N LYS A 60 11.737 -1.655 -1.684 1.00 0.00 N ATOM 889 CA LYS A 60 11.233 -2.461 -0.578 1.00 0.00 C ATOM 890 C LYS A 60 10.059 -3.325 -1.027 1.00 0.00 C ATOM 891 O LYS A 60 9.854 -4.425 -0.513 1.00 0.00 O ATOM 892 CB LYS A 60 10.803 -1.560 0.582 1.00 0.00 C ATOM 893 CG LYS A 60 11.960 -1.079 1.440 1.00 0.00 C ATOM 894 CD LYS A 60 11.470 -0.356 2.683 1.00 0.00 C ATOM 895 CE LYS A 60 10.854 -1.322 3.684 1.00 0.00 C ATOM 896 NZ LYS A 60 10.687 -0.698 5.026 1.00 0.00 N ATOM 0 H LYS A 60 11.061 -0.993 -2.065 1.00 0.00 H new ATOM 0 HA LYS A 60 12.037 -3.116 -0.242 1.00 0.00 H new ATOM 0 HB2 LYS A 60 10.274 -0.695 0.182 1.00 0.00 H new ATOM 0 HB3 LYS A 60 10.097 -2.103 1.210 1.00 0.00 H new ATOM 0 HG2 LYS A 60 12.576 -1.930 1.732 1.00 0.00 H new ATOM 0 HG3 LYS A 60 12.594 -0.412 0.856 1.00 0.00 H new ATOM 0 HD2 LYS A 60 12.302 0.172 3.150 1.00 0.00 H new ATOM 0 HD3 LYS A 60 10.733 0.396 2.401 1.00 0.00 H new ATOM 0 HE2 LYS A 60 9.884 -1.657 3.316 1.00 0.00 H new ATOM 0 HE3 LYS A 60 11.485 -2.207 3.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 10.264 -1.388 5.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 11.615 -0.401 5.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 10.064 0.131 4.948 1.00 0.00 H new ATOM 910 N SER A 61 9.291 -2.821 -1.988 1.00 0.00 N ATOM 911 CA SER A 61 8.136 -3.547 -2.503 1.00 0.00 C ATOM 912 C SER A 61 8.406 -4.068 -3.912 1.00 0.00 C ATOM 913 O SER A 61 7.894 -5.116 -4.308 1.00 0.00 O ATOM 914 CB SER A 61 6.901 -2.645 -2.509 1.00 0.00 C ATOM 915 OG SER A 61 6.196 -2.737 -1.283 1.00 0.00 O ATOM 0 H SER A 61 9.448 -1.913 -2.425 1.00 0.00 H new ATOM 0 HA SER A 61 7.952 -4.399 -1.848 1.00 0.00 H new ATOM 0 HB2 SER A 61 7.202 -1.612 -2.682 1.00 0.00 H new ATOM 0 HB3 SER A 61 6.244 -2.928 -3.332 1.00 0.00 H new ATOM 0 HG SER A 61 5.412 -2.150 -1.312 1.00 0.00 H new ATOM 921 N HIS A 62 9.215 -3.328 -4.664 1.00 0.00 N ATOM 922 CA HIS A 62 9.554 -3.715 -6.029 1.00 0.00 C ATOM 923 C HIS A 62 11.054 -3.958 -6.168 1.00 0.00 C ATOM 924 O HIS A 62 11.657 -3.695 -7.208 1.00 0.00 O ATOM 925 CB HIS A 62 9.109 -2.633 -7.014 1.00 0.00 C ATOM 926 CG HIS A 62 7.631 -2.391 -7.009 1.00 0.00 C ATOM 927 ND1 HIS A 62 6.712 -3.334 -7.419 1.00 0.00 N ATOM 928 CD2 HIS A 62 6.913 -1.305 -6.638 1.00 0.00 C ATOM 929 CE1 HIS A 62 5.493 -2.837 -7.303 1.00 0.00 C ATOM 930 NE2 HIS A 62 5.587 -1.608 -6.830 1.00 0.00 N ATOM 0 H HIS A 62 9.647 -2.458 -4.352 1.00 0.00 H new ATOM 0 HA HIS A 62 9.030 -4.643 -6.258 1.00 0.00 H new ATOM 0 HB2 HIS A 62 9.622 -1.702 -6.775 1.00 0.00 H new ATOM 0 HB3 HIS A 62 9.419 -2.918 -8.019 1.00 0.00 H new ATOM 0 HD2 HIS A 62 7.309 -0.374 -6.261 1.00 0.00 H new ATOM 0 HE1 HIS A 62 4.576 -3.349 -7.553 1.00 0.00 H new ATOM 0 HE2 HIS A 62 4.803 -0.985 -6.638 1.00 0.00 H new ATOM 938 N PRO A 63 11.672 -4.472 -5.094 1.00 0.00 N ATOM 939 CA PRO A 63 13.109 -4.763 -5.071 1.00 0.00 C ATOM 940 C PRO A 63 13.477 -5.939 -5.968 1.00 0.00 C ATOM 941 O PRO A 63 14.645 -6.136 -6.301 1.00 0.00 O ATOM 942 CB PRO A 63 13.378 -5.104 -3.603 1.00 0.00 C ATOM 943 CG PRO A 63 12.070 -5.588 -3.080 1.00 0.00 C ATOM 944 CD PRO A 63 11.016 -4.810 -3.820 1.00 0.00 C ATOM 0 HA PRO A 63 13.700 -3.927 -5.444 1.00 0.00 H new ATOM 0 HB2 PRO A 63 14.149 -5.869 -3.509 1.00 0.00 H new ATOM 0 HB3 PRO A 63 13.726 -4.231 -3.051 1.00 0.00 H new ATOM 0 HG2 PRO A 63 11.955 -6.659 -3.248 1.00 0.00 H new ATOM 0 HG3 PRO A 63 11.994 -5.424 -2.005 1.00 0.00 H new ATOM 0 HD2 PRO A 63 10.115 -5.403 -3.977 1.00 0.00 H new ATOM 0 HD3 PRO A 63 10.718 -3.916 -3.272 1.00 0.00 H new ATOM 952 N ALA A 64 12.473 -6.719 -6.356 1.00 0.00 N ATOM 953 CA ALA A 64 12.691 -7.874 -7.217 1.00 0.00 C ATOM 954 C ALA A 64 12.531 -7.502 -8.687 1.00 0.00 C ATOM 955 O ALA A 64 12.886 -8.277 -9.576 1.00 0.00 O ATOM 956 CB ALA A 64 11.733 -8.997 -6.847 1.00 0.00 C ATOM 0 H ALA A 64 11.500 -6.571 -6.087 1.00 0.00 H new ATOM 0 HA ALA A 64 13.714 -8.220 -7.067 1.00 0.00 H new ATOM 0 HB1 ALA A 64 11.907 -9.853 -7.498 1.00 0.00 H new ATOM 0 HB2 ALA A 64 11.899 -9.290 -5.810 1.00 0.00 H new ATOM 0 HB3 ALA A 64 10.706 -8.653 -6.967 1.00 0.00 H new