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= -1.93! USER MOD Set 1.2: A 44 CYS SG : rot -47:sc= 0.511 USER MOD Set 1.3: A 57 HIS : no HD1:sc= -3.83 X(o=-9.4,f=-9) USER MOD Set 1.4: A 61 SER OG : rot 150:sc= 0 USER MOD Set 1.5: A 62 HIS : no HD1:sc= -4.18! C(o=-9.4!,f=-12!) USER MOD Set 2.1: A 10 CYS SG : rot 140:sc= -1.53 USER MOD Set 2.2: A 13 CYS SG : rot -34:sc= -0.427 USER MOD Set 2.3: A 26 HIS : no HD1:sc= -3.35 K(o=-8.5,f=-12!) USER MOD Set 2.4: A 29 LYS NZ :NH3+ -149:sc= -0.0494 (180deg=0) USER MOD Set 2.5: A 30 HIS : no HD1:sc= -3.12! C(o=-8.5!,f=-8.8!) USER MOD Single : A 9 GLN : amide:sc= -8.49! C(o=-8.5!,f=-6.4!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot 106:sc= -2.07 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 20 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0273) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 27 GLN : amide:sc= -1.83! X(o=-1.8!,f=-1.7) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= -0.197 USER MOD Single : A 59 SER OG : rot -20:sc= 0.379 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -10.364 -12.082 8.888 1.00 0.00 N ATOM 60 CA GLY A 7 -10.443 -10.633 8.883 1.00 0.00 C ATOM 61 C GLY A 7 -10.170 -10.043 7.513 1.00 0.00 C ATOM 62 O GLY A 7 -9.373 -10.581 6.744 1.00 0.00 O ATOM 0 HA2 GLY A 7 -11.434 -10.325 9.217 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.726 -10.230 9.598 1.00 0.00 H new ATOM 66 N LEU A 8 -10.834 -8.934 7.206 1.00 0.00 N ATOM 67 CA LEU A 8 -10.661 -8.270 5.918 1.00 0.00 C ATOM 68 C LEU A 8 -9.292 -7.603 5.830 1.00 0.00 C ATOM 69 O LEU A 8 -8.660 -7.325 6.848 1.00 0.00 O ATOM 70 CB LEU A 8 -11.762 -7.230 5.705 1.00 0.00 C ATOM 71 CG LEU A 8 -13.197 -7.726 5.887 1.00 0.00 C ATOM 72 CD1 LEU A 8 -14.128 -6.565 6.199 1.00 0.00 C ATOM 73 CD2 LEU A 8 -13.666 -8.469 4.644 1.00 0.00 C ATOM 0 H LEU A 8 -11.497 -8.476 7.831 1.00 0.00 H new ATOM 0 HA LEU A 8 -10.728 -9.026 5.136 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -11.593 -6.405 6.397 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -11.663 -6.827 4.697 1.00 0.00 H new ATOM 0 HG LEU A 8 -13.218 -8.418 6.729 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -15.145 -6.938 6.325 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -13.804 -6.076 7.118 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -14.104 -5.848 5.378 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -14.689 -8.815 4.791 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -13.629 -7.800 3.785 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -13.016 -9.325 4.465 1.00 0.00 H new ATOM 85 N GLN A 9 -8.842 -7.347 4.605 1.00 0.00 N ATOM 86 CA GLN A 9 -7.549 -6.711 4.385 1.00 0.00 C ATOM 87 C GLN A 9 -7.615 -5.735 3.214 1.00 0.00 C ATOM 88 O GLN A 9 -7.714 -6.144 2.057 1.00 0.00 O ATOM 89 CB GLN A 9 -6.475 -7.768 4.123 1.00 0.00 C ATOM 90 CG GLN A 9 -5.093 -7.184 3.876 1.00 0.00 C ATOM 91 CD GLN A 9 -4.280 -7.050 5.148 1.00 0.00 C ATOM 92 OE1 GLN A 9 -4.052 -8.030 5.859 1.00 0.00 O ATOM 93 NE2 GLN A 9 -3.837 -5.834 5.443 1.00 0.00 N ATOM 0 H GLN A 9 -9.354 -7.570 3.751 1.00 0.00 H new ATOM 0 HA GLN A 9 -7.288 -6.154 5.285 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -6.427 -8.444 4.976 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -6.768 -8.365 3.259 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.556 -7.818 3.171 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.195 -6.204 3.410 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.049 -5.050 4.826 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.284 -5.683 6.287 1.00 0.00 H new ATOM 102 N CYS A 10 -7.559 -4.444 3.523 1.00 0.00 N ATOM 103 CA CYS A 10 -7.613 -3.409 2.498 1.00 0.00 C ATOM 104 C CYS A 10 -6.468 -3.570 1.502 1.00 0.00 C ATOM 105 O CYS A 10 -5.383 -4.027 1.858 1.00 0.00 O ATOM 106 CB CYS A 10 -7.554 -2.022 3.140 1.00 0.00 C ATOM 107 SG CYS A 10 -7.041 -0.696 2.001 1.00 0.00 S ATOM 0 H CYS A 10 -7.476 -4.090 4.476 1.00 0.00 H new ATOM 0 HA CYS A 10 -8.556 -3.513 1.961 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.536 -1.779 3.545 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -6.861 -2.052 3.981 1.00 0.00 H new ATOM 0 HG CYS A 10 -7.752 0.369 2.227 1.00 0.00 H new ATOM 112 N GLU A 11 -6.719 -3.189 0.253 1.00 0.00 N ATOM 113 CA GLU A 11 -5.709 -3.292 -0.794 1.00 0.00 C ATOM 114 C GLU A 11 -5.031 -1.945 -1.029 1.00 0.00 C ATOM 115 O GLU A 11 -3.852 -1.885 -1.378 1.00 0.00 O ATOM 116 CB GLU A 11 -6.341 -3.791 -2.095 1.00 0.00 C ATOM 117 CG GLU A 11 -7.221 -2.759 -2.779 1.00 0.00 C ATOM 118 CD GLU A 11 -7.940 -3.318 -3.992 1.00 0.00 C ATOM 119 OE1 GLU A 11 -8.877 -4.124 -3.807 1.00 0.00 O ATOM 120 OE2 GLU A 11 -7.567 -2.950 -5.125 1.00 0.00 O ATOM 0 H GLU A 11 -7.612 -2.807 -0.058 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.954 -4.007 -0.467 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -5.550 -4.093 -2.781 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.935 -4.680 -1.883 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -7.956 -2.384 -2.067 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -6.609 -1.910 -3.083 1.00 0.00 H new ATOM 127 N ILE A 12 -5.785 -0.868 -0.836 1.00 0.00 N ATOM 128 CA ILE A 12 -5.256 0.477 -1.026 1.00 0.00 C ATOM 129 C ILE A 12 -3.949 0.667 -0.265 1.00 0.00 C ATOM 130 O ILE A 12 -2.895 0.887 -0.864 1.00 0.00 O ATOM 131 CB ILE A 12 -6.264 1.548 -0.568 1.00 0.00 C ATOM 132 CG1 ILE A 12 -7.500 1.536 -1.471 1.00 0.00 C ATOM 133 CG2 ILE A 12 -5.614 2.923 -0.569 1.00 0.00 C ATOM 134 CD1 ILE A 12 -8.638 0.702 -0.926 1.00 0.00 C ATOM 0 H ILE A 12 -6.763 -0.900 -0.548 1.00 0.00 H new ATOM 0 HA ILE A 12 -5.072 0.595 -2.094 1.00 0.00 H new ATOM 0 HB ILE A 12 -6.578 1.318 0.450 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -7.846 2.560 -1.613 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -7.219 1.155 -2.453 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -6.339 3.669 -0.243 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -4.762 2.923 0.111 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.274 3.164 -1.576 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -9.480 0.739 -1.617 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -8.309 -0.331 -0.810 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -8.946 1.096 0.043 1.00 0.00 H new ATOM 146 N CYS A 13 -4.023 0.579 1.059 1.00 0.00 N ATOM 147 CA CYS A 13 -2.846 0.740 1.904 1.00 0.00 C ATOM 148 C CYS A 13 -2.398 -0.603 2.474 1.00 0.00 C ATOM 149 O CYS A 13 -1.205 -0.890 2.550 1.00 0.00 O ATOM 150 CB CYS A 13 -3.139 1.718 3.043 1.00 0.00 C ATOM 151 SG CYS A 13 -4.454 1.167 4.177 1.00 0.00 S ATOM 0 H CYS A 13 -4.887 0.397 1.570 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.040 1.141 1.289 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.225 1.878 3.614 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.421 2.681 2.617 1.00 0.00 H new ATOM 0 HG CYS A 13 -5.356 0.510 3.509 1.00 0.00 H new ATOM 156 N GLY A 14 -3.366 -1.422 2.875 1.00 0.00 N ATOM 157 CA GLY A 14 -3.053 -2.724 3.433 1.00 0.00 C ATOM 158 C GLY A 14 -3.499 -2.859 4.875 1.00 0.00 C ATOM 159 O GLY A 14 -2.854 -3.542 5.671 1.00 0.00 O ATOM 0 H GLY A 14 -4.362 -1.206 2.823 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.533 -3.498 2.834 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.978 -2.894 3.371 1.00 0.00 H new ATOM 163 N PHE A 15 -4.606 -2.206 5.214 1.00 0.00 N ATOM 164 CA PHE A 15 -5.137 -2.254 6.572 1.00 0.00 C ATOM 165 C PHE A 15 -5.936 -3.534 6.798 1.00 0.00 C ATOM 166 O PHE A 15 -6.143 -4.323 5.875 1.00 0.00 O ATOM 167 CB PHE A 15 -6.020 -1.034 6.840 1.00 0.00 C ATOM 168 CG PHE A 15 -6.324 -0.823 8.296 1.00 0.00 C ATOM 169 CD1 PHE A 15 -5.337 -0.396 9.169 1.00 0.00 C ATOM 170 CD2 PHE A 15 -7.598 -1.053 8.791 1.00 0.00 C ATOM 171 CE1 PHE A 15 -5.614 -0.201 10.509 1.00 0.00 C ATOM 172 CE2 PHE A 15 -7.881 -0.859 10.130 1.00 0.00 C ATOM 173 CZ PHE A 15 -6.888 -0.434 10.990 1.00 0.00 C ATOM 0 H PHE A 15 -5.153 -1.637 4.567 1.00 0.00 H new ATOM 0 HA PHE A 15 -4.296 -2.244 7.265 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.527 -0.145 6.447 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -6.957 -1.146 6.294 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.339 -0.213 8.798 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -8.378 -1.387 8.123 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.836 0.133 11.179 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.878 -1.040 10.503 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.107 -0.284 12.037 1.00 0.00 H new ATOM 183 N THR A 16 -6.384 -3.735 8.034 1.00 0.00 N ATOM 184 CA THR A 16 -7.159 -4.919 8.383 1.00 0.00 C ATOM 185 C THR A 16 -8.236 -4.587 9.409 1.00 0.00 C ATOM 186 O THR A 16 -7.963 -3.946 10.424 1.00 0.00 O ATOM 187 CB THR A 16 -6.257 -6.035 8.944 1.00 0.00 C ATOM 188 OG1 THR A 16 -5.161 -5.463 9.666 1.00 0.00 O ATOM 189 CG2 THR A 16 -5.728 -6.917 7.823 1.00 0.00 C ATOM 0 H THR A 16 -6.223 -3.093 8.810 1.00 0.00 H new ATOM 0 HA THR A 16 -7.631 -5.271 7.466 1.00 0.00 H new ATOM 0 HB THR A 16 -6.853 -6.650 9.618 1.00 0.00 H new ATOM 0 HG1 THR A 16 -4.594 -6.179 10.021 1.00 0.00 H new ATOM 0 HG21 THR A 16 -5.094 -7.698 8.243 1.00 0.00 H new ATOM 0 HG22 THR A 16 -6.564 -7.374 7.294 1.00 0.00 H new ATOM 0 HG23 THR A 16 -5.146 -6.312 7.128 1.00 0.00 H new ATOM 197 N CYS A 17 -9.459 -5.029 9.139 1.00 0.00 N ATOM 198 CA CYS A 17 -10.579 -4.779 10.040 1.00 0.00 C ATOM 199 C CYS A 17 -11.542 -5.961 10.052 1.00 0.00 C ATOM 200 O CYS A 17 -11.788 -6.584 9.019 1.00 0.00 O ATOM 201 CB CYS A 17 -11.319 -3.506 9.627 1.00 0.00 C ATOM 202 SG CYS A 17 -12.154 -3.625 8.028 1.00 0.00 S ATOM 0 H CYS A 17 -9.701 -5.562 8.304 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.181 -4.648 11.046 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -12.056 -3.262 10.392 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.609 -2.680 9.593 1.00 0.00 H new ATOM 0 HG CYS A 17 -13.435 -3.739 8.215 1.00 0.00 H new ATOM 208 N ARG A 18 -12.084 -6.265 11.227 1.00 0.00 N ATOM 209 CA ARG A 18 -13.018 -7.375 11.373 1.00 0.00 C ATOM 210 C ARG A 18 -14.411 -6.980 10.891 1.00 0.00 C ATOM 211 O ARG A 18 -15.050 -7.716 10.140 1.00 0.00 O ATOM 212 CB ARG A 18 -13.082 -7.827 12.833 1.00 0.00 C ATOM 213 CG ARG A 18 -12.050 -8.885 13.188 1.00 0.00 C ATOM 214 CD ARG A 18 -12.499 -10.270 12.749 1.00 0.00 C ATOM 215 NE ARG A 18 -11.862 -11.325 13.533 1.00 0.00 N ATOM 216 CZ ARG A 18 -10.565 -11.604 13.474 1.00 0.00 C ATOM 217 NH1 ARG A 18 -9.770 -10.908 12.672 1.00 0.00 N ATOM 218 NH2 ARG A 18 -10.060 -12.580 14.218 1.00 0.00 N ATOM 0 H ARG A 18 -11.892 -5.758 12.091 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.660 -8.201 10.759 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -12.939 -6.961 13.479 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -14.078 -8.219 13.040 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -11.100 -8.642 12.713 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -11.879 -8.881 14.264 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -13.582 -10.348 12.847 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.264 -10.410 11.694 1.00 0.00 H new ATOM 0 HE ARG A 18 -12.446 -11.878 14.161 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.155 -10.157 12.099 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.774 -11.124 12.628 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -10.668 -13.117 14.836 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -9.064 -12.793 14.172 1.00 0.00 H new ATOM 232 N GLN A 19 -14.875 -5.813 11.328 1.00 0.00 N ATOM 233 CA GLN A 19 -16.192 -5.322 10.942 1.00 0.00 C ATOM 234 C GLN A 19 -16.174 -4.778 9.517 1.00 0.00 C ATOM 235 O GLN A 19 -15.339 -3.943 9.170 1.00 0.00 O ATOM 236 CB GLN A 19 -16.657 -4.233 11.910 1.00 0.00 C ATOM 237 CG GLN A 19 -16.778 -4.709 13.349 1.00 0.00 C ATOM 238 CD GLN A 19 -17.261 -3.619 14.285 1.00 0.00 C ATOM 239 OE1 GLN A 19 -18.148 -2.837 13.941 1.00 0.00 O ATOM 240 NE2 GLN A 19 -16.680 -3.562 15.478 1.00 0.00 N ATOM 0 H GLN A 19 -14.358 -5.191 11.949 1.00 0.00 H new ATOM 0 HA GLN A 19 -16.890 -6.158 10.984 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -15.956 -3.399 11.870 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -17.624 -3.853 11.579 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -17.468 -5.552 13.392 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -15.809 -5.073 13.690 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -15.949 -4.230 15.722 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -16.965 -2.850 16.151 1.00 0.00 H new ATOM 249 N LYS A 20 -17.100 -5.258 8.694 1.00 0.00 N ATOM 250 CA LYS A 20 -17.192 -4.821 7.307 1.00 0.00 C ATOM 251 C LYS A 20 -17.312 -3.303 7.221 1.00 0.00 C ATOM 252 O LYS A 20 -16.614 -2.659 6.439 1.00 0.00 O ATOM 253 CB LYS A 20 -18.394 -5.477 6.622 1.00 0.00 C ATOM 254 CG LYS A 20 -18.596 -5.027 5.185 1.00 0.00 C ATOM 255 CD LYS A 20 -17.835 -5.912 4.212 1.00 0.00 C ATOM 256 CE LYS A 20 -18.250 -5.644 2.774 1.00 0.00 C ATOM 257 NZ LYS A 20 -19.582 -6.233 2.462 1.00 0.00 N ATOM 0 H LYS A 20 -17.798 -5.951 8.965 1.00 0.00 H new ATOM 0 HA LYS A 20 -16.279 -5.126 6.796 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -18.266 -6.559 6.640 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -19.294 -5.253 7.194 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -19.658 -5.047 4.942 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -18.264 -3.995 5.076 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -16.764 -5.738 4.321 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -18.014 -6.959 4.454 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -18.278 -4.569 2.599 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -17.502 -6.058 2.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -19.769 -6.148 1.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -19.590 -7.237 2.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -20.319 -5.726 2.993 1.00 0.00 H new ATOM 271 N ALA A 21 -18.200 -2.737 8.033 1.00 0.00 N ATOM 272 CA ALA A 21 -18.407 -1.295 8.051 1.00 0.00 C ATOM 273 C ALA A 21 -17.082 -0.551 8.181 1.00 0.00 C ATOM 274 O ALA A 21 -16.833 0.422 7.468 1.00 0.00 O ATOM 275 CB ALA A 21 -19.343 -0.911 9.188 1.00 0.00 C ATOM 0 H ALA A 21 -18.787 -3.256 8.686 1.00 0.00 H new ATOM 0 HA ALA A 21 -18.864 -1.007 7.104 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -19.489 0.169 9.190 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -20.304 -1.407 9.051 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -18.907 -1.220 10.138 1.00 0.00 H new ATOM 281 N SER A 22 -16.236 -1.014 9.095 1.00 0.00 N ATOM 282 CA SER A 22 -14.938 -0.389 9.320 1.00 0.00 C ATOM 283 C SER A 22 -14.172 -0.239 8.009 1.00 0.00 C ATOM 284 O SER A 22 -13.593 0.813 7.731 1.00 0.00 O ATOM 285 CB SER A 22 -14.116 -1.215 10.312 1.00 0.00 C ATOM 286 OG SER A 22 -14.480 -0.917 11.649 1.00 0.00 O ATOM 0 H SER A 22 -16.426 -1.819 9.692 1.00 0.00 H new ATOM 0 HA SER A 22 -15.108 0.604 9.737 1.00 0.00 H new ATOM 0 HB2 SER A 22 -14.267 -2.277 10.119 1.00 0.00 H new ATOM 0 HB3 SER A 22 -13.055 -1.013 10.167 1.00 0.00 H new ATOM 0 HG SER A 22 -13.942 -1.459 12.263 1.00 0.00 H new ATOM 292 N LEU A 23 -14.173 -1.297 7.206 1.00 0.00 N ATOM 293 CA LEU A 23 -13.479 -1.285 5.923 1.00 0.00 C ATOM 294 C LEU A 23 -13.960 -0.127 5.055 1.00 0.00 C ATOM 295 O LEU A 23 -13.159 0.659 4.551 1.00 0.00 O ATOM 296 CB LEU A 23 -13.695 -2.611 5.192 1.00 0.00 C ATOM 297 CG LEU A 23 -12.664 -2.960 4.117 1.00 0.00 C ATOM 298 CD1 LEU A 23 -11.293 -3.169 4.741 1.00 0.00 C ATOM 299 CD2 LEU A 23 -13.096 -4.200 3.347 1.00 0.00 C ATOM 0 H LEU A 23 -14.647 -2.174 7.421 1.00 0.00 H new ATOM 0 HA LEU A 23 -12.414 -1.153 6.114 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -13.706 -3.413 5.931 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -14.681 -2.591 4.728 1.00 0.00 H new ATOM 0 HG LEU A 23 -12.599 -2.126 3.418 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -10.572 -3.416 3.962 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -10.981 -2.256 5.247 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -11.342 -3.985 5.462 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -12.351 -4.434 2.586 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -13.189 -5.041 4.034 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -14.057 -4.014 2.868 1.00 0.00 H new ATOM 311 N ASN A 24 -15.275 -0.028 4.886 1.00 0.00 N ATOM 312 CA ASN A 24 -15.863 1.035 4.079 1.00 0.00 C ATOM 313 C ASN A 24 -15.447 2.408 4.601 1.00 0.00 C ATOM 314 O ASN A 24 -14.982 3.257 3.840 1.00 0.00 O ATOM 315 CB ASN A 24 -17.389 0.919 4.079 1.00 0.00 C ATOM 316 CG ASN A 24 -17.871 -0.354 3.410 1.00 0.00 C ATOM 317 OD1 ASN A 24 -17.287 -0.813 2.429 1.00 0.00 O ATOM 318 ND2 ASN A 24 -18.943 -0.931 3.941 1.00 0.00 N ATOM 0 H ASN A 24 -15.953 -0.670 5.297 1.00 0.00 H new ATOM 0 HA ASN A 24 -15.496 0.927 3.058 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -17.753 0.947 5.106 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -17.816 1.780 3.566 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -19.314 -1.790 3.535 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -19.396 -0.515 4.755 1.00 0.00 H new ATOM 325 N TRP A 25 -15.618 2.616 5.901 1.00 0.00 N ATOM 326 CA TRP A 25 -15.259 3.885 6.525 1.00 0.00 C ATOM 327 C TRP A 25 -13.758 4.135 6.426 1.00 0.00 C ATOM 328 O TRP A 25 -13.307 5.281 6.450 1.00 0.00 O ATOM 329 CB TRP A 25 -15.696 3.898 7.990 1.00 0.00 C ATOM 330 CG TRP A 25 -15.251 5.122 8.732 1.00 0.00 C ATOM 331 CD1 TRP A 25 -14.153 5.240 9.536 1.00 0.00 C ATOM 332 CD2 TRP A 25 -15.895 6.401 8.740 1.00 0.00 C ATOM 333 NE1 TRP A 25 -14.076 6.514 10.043 1.00 0.00 N ATOM 334 CE2 TRP A 25 -15.132 7.246 9.569 1.00 0.00 C ATOM 335 CE3 TRP A 25 -17.040 6.914 8.126 1.00 0.00 C ATOM 336 CZ2 TRP A 25 -15.480 8.575 9.798 1.00 0.00 C ATOM 337 CZ3 TRP A 25 -17.384 8.233 8.355 1.00 0.00 C ATOM 338 CH2 TRP A 25 -16.606 9.051 9.184 1.00 0.00 C ATOM 0 H TRP A 25 -16.003 1.923 6.544 1.00 0.00 H new ATOM 0 HA TRP A 25 -15.777 4.683 5.992 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -16.783 3.828 8.038 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -15.297 3.015 8.489 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -13.449 4.448 9.743 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -13.350 6.859 10.671 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -17.645 6.291 7.484 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -14.882 9.207 10.438 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -18.268 8.640 7.887 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -16.901 10.078 9.342 1.00 0.00 H new ATOM 349 N HIS A 26 -12.989 3.057 6.316 1.00 0.00 N ATOM 350 CA HIS A 26 -11.538 3.161 6.213 1.00 0.00 C ATOM 351 C HIS A 26 -11.105 3.310 4.757 1.00 0.00 C ATOM 352 O HIS A 26 -9.991 3.748 4.474 1.00 0.00 O ATOM 353 CB HIS A 26 -10.872 1.931 6.831 1.00 0.00 C ATOM 354 CG HIS A 26 -9.533 1.614 6.240 1.00 0.00 C ATOM 355 ND1 HIS A 26 -8.352 2.122 6.738 1.00 0.00 N ATOM 356 CD2 HIS A 26 -9.191 0.834 5.188 1.00 0.00 C ATOM 357 CE1 HIS A 26 -7.342 1.670 6.017 1.00 0.00 C ATOM 358 NE2 HIS A 26 -7.824 0.886 5.069 1.00 0.00 N ATOM 0 H HIS A 26 -13.346 2.102 6.296 1.00 0.00 H new ATOM 0 HA HIS A 26 -11.223 4.050 6.760 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -10.758 2.090 7.903 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -11.529 1.070 6.704 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -9.868 0.275 4.559 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -6.299 1.902 6.175 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -7.271 0.399 4.364 1.00 0.00 H new ATOM 366 N GLN A 27 -11.994 2.943 3.840 1.00 0.00 N ATOM 367 CA GLN A 27 -11.703 3.035 2.414 1.00 0.00 C ATOM 368 C GLN A 27 -12.058 4.416 1.875 1.00 0.00 C ATOM 369 O GLN A 27 -11.403 4.924 0.964 1.00 0.00 O ATOM 370 CB GLN A 27 -12.473 1.960 1.645 1.00 0.00 C ATOM 371 CG GLN A 27 -11.866 0.572 1.767 1.00 0.00 C ATOM 372 CD GLN A 27 -12.629 -0.470 0.972 1.00 0.00 C ATOM 373 OE1 GLN A 27 -13.512 -0.140 0.180 1.00 0.00 O ATOM 374 NE2 GLN A 27 -12.291 -1.737 1.180 1.00 0.00 N ATOM 0 H GLN A 27 -12.921 2.579 4.059 1.00 0.00 H new ATOM 0 HA GLN A 27 -10.634 2.875 2.275 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -13.500 1.931 2.008 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -12.515 2.238 0.592 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.832 0.600 1.424 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -11.845 0.279 2.817 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.553 -1.965 1.846 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -12.769 -2.482 0.674 1.00 0.00 H new ATOM 383 N ARG A 28 -13.098 5.019 2.442 1.00 0.00 N ATOM 384 CA ARG A 28 -13.541 6.341 2.016 1.00 0.00 C ATOM 385 C ARG A 28 -12.469 7.390 2.299 1.00 0.00 C ATOM 386 O ARG A 28 -12.318 8.357 1.552 1.00 0.00 O ATOM 387 CB ARG A 28 -14.841 6.720 2.727 1.00 0.00 C ATOM 388 CG ARG A 28 -14.636 7.214 4.150 1.00 0.00 C ATOM 389 CD ARG A 28 -15.955 7.311 4.901 1.00 0.00 C ATOM 390 NE ARG A 28 -16.571 8.628 4.757 1.00 0.00 N ATOM 391 CZ ARG A 28 -17.357 8.964 3.740 1.00 0.00 C ATOM 392 NH1 ARG A 28 -17.622 8.085 2.784 1.00 0.00 N ATOM 393 NH2 ARG A 28 -17.880 10.182 3.679 1.00 0.00 N ATOM 0 H ARG A 28 -13.650 4.613 3.198 1.00 0.00 H new ATOM 0 HA ARG A 28 -13.719 6.309 0.941 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -15.347 7.495 2.152 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -15.502 5.853 2.744 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -13.964 6.537 4.678 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -14.154 8.191 4.131 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -16.640 6.548 4.531 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -15.787 7.103 5.958 1.00 0.00 H new ATOM 0 HE ARG A 28 -16.388 9.327 5.476 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -17.222 7.148 2.828 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -18.226 8.346 2.004 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -17.679 10.861 4.413 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -18.483 10.439 2.898 1.00 0.00 H new ATOM 407 N LYS A 29 -11.728 7.193 3.384 1.00 0.00 N ATOM 408 CA LYS A 29 -10.670 8.121 3.767 1.00 0.00 C ATOM 409 C LYS A 29 -9.566 8.151 2.715 1.00 0.00 C ATOM 410 O LYS A 29 -8.839 9.137 2.592 1.00 0.00 O ATOM 411 CB LYS A 29 -10.085 7.726 5.125 1.00 0.00 C ATOM 412 CG LYS A 29 -8.944 6.728 5.029 1.00 0.00 C ATOM 413 CD LYS A 29 -8.339 6.440 6.392 1.00 0.00 C ATOM 414 CE LYS A 29 -7.804 5.018 6.476 1.00 0.00 C ATOM 415 NZ LYS A 29 -6.376 4.937 6.060 1.00 0.00 N ATOM 0 H LYS A 29 -11.840 6.399 4.014 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.104 9.118 3.841 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.730 8.623 5.633 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -10.877 7.302 5.743 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.307 5.800 4.588 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.174 7.117 4.363 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.532 7.146 6.589 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.092 6.593 7.165 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.906 4.651 7.497 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.405 4.366 5.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -6.192 4.008 5.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -6.173 5.686 5.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -5.764 5.061 6.892 1.00 0.00 H new ATOM 429 N HIS A 30 -9.446 7.065 1.958 1.00 0.00 N ATOM 430 CA HIS A 30 -8.432 6.969 0.915 1.00 0.00 C ATOM 431 C HIS A 30 -8.760 7.898 -0.250 1.00 0.00 C ATOM 432 O HIS A 30 -7.874 8.302 -1.003 1.00 0.00 O ATOM 433 CB HIS A 30 -8.318 5.528 0.416 1.00 0.00 C ATOM 434 CG HIS A 30 -7.690 4.598 1.408 1.00 0.00 C ATOM 435 ND1 HIS A 30 -6.611 4.950 2.191 1.00 0.00 N ATOM 436 CD2 HIS A 30 -7.998 3.324 1.745 1.00 0.00 C ATOM 437 CE1 HIS A 30 -6.280 3.931 2.964 1.00 0.00 C ATOM 438 NE2 HIS A 30 -7.106 2.932 2.714 1.00 0.00 N ATOM 0 H HIS A 30 -10.038 6.240 2.048 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.477 7.275 1.343 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -9.313 5.160 0.164 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.732 5.516 -0.503 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.796 2.727 1.330 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -5.471 3.918 3.679 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -7.085 2.018 3.166 1.00 0.00 H new ATOM 521 N LEU A 37 -1.070 13.027 -1.475 1.00 0.00 N ATOM 522 CA LEU A 37 -0.212 12.316 -2.416 1.00 0.00 C ATOM 523 C LEU A 37 -0.349 12.893 -3.821 1.00 0.00 C ATOM 524 O LEU A 37 -1.458 13.048 -4.334 1.00 0.00 O ATOM 525 CB LEU A 37 -0.559 10.826 -2.428 1.00 0.00 C ATOM 526 CG LEU A 37 -0.858 10.195 -1.068 1.00 0.00 C ATOM 527 CD1 LEU A 37 0.003 10.828 0.015 1.00 0.00 C ATOM 528 CD2 LEU A 37 -2.335 10.336 -0.728 1.00 0.00 C ATOM 0 HA LEU A 37 0.821 12.439 -2.092 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.426 10.681 -3.072 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.270 10.284 -2.883 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.617 9.133 -1.121 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.224 10.366 0.976 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.056 10.675 -0.222 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -0.206 11.897 0.068 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.530 9.881 0.243 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -2.601 11.392 -0.694 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -2.933 9.835 -1.489 1.00 0.00 H new ATOM 540 N ARG A 38 0.784 13.209 -4.439 1.00 0.00 N ATOM 541 CA ARG A 38 0.790 13.768 -5.785 1.00 0.00 C ATOM 542 C ARG A 38 1.521 12.843 -6.755 1.00 0.00 C ATOM 543 O ARG A 38 1.181 12.771 -7.936 1.00 0.00 O ATOM 544 CB ARG A 38 1.451 15.148 -5.784 1.00 0.00 C ATOM 545 CG ARG A 38 1.106 15.987 -4.565 1.00 0.00 C ATOM 546 CD ARG A 38 2.138 15.816 -3.461 1.00 0.00 C ATOM 547 NE ARG A 38 1.723 16.461 -2.219 1.00 0.00 N ATOM 548 CZ ARG A 38 1.938 17.744 -1.949 1.00 0.00 C ATOM 549 NH1 ARG A 38 2.559 18.515 -2.830 1.00 0.00 N ATOM 550 NH2 ARG A 38 1.529 18.258 -0.795 1.00 0.00 N ATOM 0 H ARG A 38 1.710 13.087 -4.029 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.244 13.868 -6.114 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.533 15.024 -5.835 1.00 0.00 H new ATOM 0 HB3 ARG A 38 1.150 15.687 -6.682 1.00 0.00 H new ATOM 0 HG2 ARG A 38 1.047 17.037 -4.850 1.00 0.00 H new ATOM 0 HG3 ARG A 38 0.122 15.702 -4.192 1.00 0.00 H new ATOM 0 HD2 ARG A 38 2.303 14.754 -3.280 1.00 0.00 H new ATOM 0 HD3 ARG A 38 3.090 16.235 -3.787 1.00 0.00 H new ATOM 0 HE ARG A 38 1.241 15.896 -1.520 1.00 0.00 H new ATOM 0 HH11 ARG A 38 2.873 18.124 -3.718 1.00 0.00 H new ATOM 0 HH12 ARG A 38 2.723 19.500 -2.620 1.00 0.00 H new ATOM 0 HH21 ARG A 38 1.049 17.668 -0.115 1.00 0.00 H new ATOM 0 HH22 ARG A 38 1.694 19.243 -0.588 1.00 0.00 H new ATOM 564 N PHE A 39 2.527 12.138 -6.247 1.00 0.00 N ATOM 565 CA PHE A 39 3.307 11.219 -7.068 1.00 0.00 C ATOM 566 C PHE A 39 2.823 9.783 -6.887 1.00 0.00 C ATOM 567 O PHE A 39 3.130 9.118 -5.897 1.00 0.00 O ATOM 568 CB PHE A 39 4.791 11.318 -6.711 1.00 0.00 C ATOM 569 CG PHE A 39 5.290 12.731 -6.606 1.00 0.00 C ATOM 570 CD1 PHE A 39 4.983 13.507 -5.500 1.00 0.00 C ATOM 571 CD2 PHE A 39 6.066 13.282 -7.613 1.00 0.00 C ATOM 572 CE1 PHE A 39 5.440 14.808 -5.402 1.00 0.00 C ATOM 573 CE2 PHE A 39 6.526 14.582 -7.519 1.00 0.00 C ATOM 574 CZ PHE A 39 6.214 15.346 -6.412 1.00 0.00 C ATOM 0 H PHE A 39 2.821 12.186 -5.271 1.00 0.00 H new ATOM 0 HA PHE A 39 3.172 11.500 -8.112 1.00 0.00 H new ATOM 0 HB2 PHE A 39 4.963 10.809 -5.763 1.00 0.00 H new ATOM 0 HB3 PHE A 39 5.374 10.791 -7.466 1.00 0.00 H new ATOM 0 HD1 PHE A 39 4.380 13.091 -4.706 1.00 0.00 H new ATOM 0 HD2 PHE A 39 6.314 12.689 -8.481 1.00 0.00 H new ATOM 0 HE1 PHE A 39 5.192 15.404 -4.536 1.00 0.00 H new ATOM 0 HE2 PHE A 39 7.129 15.000 -8.311 1.00 0.00 H new ATOM 0 HZ PHE A 39 6.574 16.361 -6.336 1.00 0.00 H new ATOM 584 N PRO A 40 2.047 9.293 -7.865 1.00 0.00 N ATOM 585 CA PRO A 40 1.504 7.932 -7.838 1.00 0.00 C ATOM 586 C PRO A 40 2.584 6.873 -8.029 1.00 0.00 C ATOM 587 O PRO A 40 3.731 7.191 -8.344 1.00 0.00 O ATOM 588 CB PRO A 40 0.525 7.917 -9.014 1.00 0.00 C ATOM 589 CG PRO A 40 1.034 8.964 -9.944 1.00 0.00 C ATOM 590 CD PRO A 40 1.641 10.030 -9.074 1.00 0.00 C ATOM 0 HA PRO A 40 1.042 7.696 -6.879 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.499 6.939 -9.495 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.491 8.138 -8.686 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.774 8.551 -10.629 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.227 9.370 -10.554 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.493 10.508 -9.559 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.923 10.817 -8.843 1.00 0.00 H new ATOM 598 N CYS A 41 2.210 5.612 -7.838 1.00 0.00 N ATOM 599 CA CYS A 41 3.146 4.505 -7.990 1.00 0.00 C ATOM 600 C CYS A 41 2.875 3.736 -9.279 1.00 0.00 C ATOM 601 O CYS A 41 1.899 2.992 -9.376 1.00 0.00 O ATOM 602 CB CYS A 41 3.051 3.560 -6.790 1.00 0.00 C ATOM 603 SG CYS A 41 4.378 2.314 -6.717 1.00 0.00 S ATOM 0 H CYS A 41 1.265 5.332 -7.578 1.00 0.00 H new ATOM 0 HA CYS A 41 4.153 4.919 -8.039 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.071 4.150 -5.874 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.089 3.049 -6.819 1.00 0.00 H new ATOM 0 HG CYS A 41 5.505 2.896 -6.433 1.00 0.00 H new ATOM 608 N GLU A 42 3.745 3.921 -10.267 1.00 0.00 N ATOM 609 CA GLU A 42 3.599 3.245 -11.550 1.00 0.00 C ATOM 610 C GLU A 42 3.802 1.740 -11.399 1.00 0.00 C ATOM 611 O GLU A 42 3.707 0.989 -12.370 1.00 0.00 O ATOM 612 CB GLU A 42 4.597 3.806 -12.565 1.00 0.00 C ATOM 613 CG GLU A 42 6.027 3.352 -12.327 1.00 0.00 C ATOM 614 CD GLU A 42 7.008 3.981 -13.297 1.00 0.00 C ATOM 615 OE1 GLU A 42 7.495 5.095 -13.012 1.00 0.00 O ATOM 616 OE2 GLU A 42 7.288 3.358 -14.343 1.00 0.00 O ATOM 0 H GLU A 42 4.558 4.533 -10.203 1.00 0.00 H new ATOM 0 HA GLU A 42 2.586 3.423 -11.911 1.00 0.00 H new ATOM 0 HB2 GLU A 42 4.291 3.505 -13.567 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.560 4.895 -12.534 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.319 3.603 -11.307 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.079 2.267 -12.416 1.00 0.00 H new ATOM 623 N PHE A 43 4.084 1.307 -10.175 1.00 0.00 N ATOM 624 CA PHE A 43 4.304 -0.107 -9.895 1.00 0.00 C ATOM 625 C PHE A 43 3.004 -0.786 -9.473 1.00 0.00 C ATOM 626 O PHE A 43 2.615 -1.811 -10.033 1.00 0.00 O ATOM 627 CB PHE A 43 5.359 -0.275 -8.801 1.00 0.00 C ATOM 628 CG PHE A 43 6.743 -0.516 -9.334 1.00 0.00 C ATOM 629 CD1 PHE A 43 7.080 -1.738 -9.893 1.00 0.00 C ATOM 630 CD2 PHE A 43 7.705 0.479 -9.274 1.00 0.00 C ATOM 631 CE1 PHE A 43 8.352 -1.963 -10.385 1.00 0.00 C ATOM 632 CE2 PHE A 43 8.979 0.259 -9.765 1.00 0.00 C ATOM 633 CZ PHE A 43 9.303 -0.963 -10.320 1.00 0.00 C ATOM 0 H PHE A 43 4.166 1.915 -9.360 1.00 0.00 H new ATOM 0 HA PHE A 43 4.661 -0.581 -10.809 1.00 0.00 H new ATOM 0 HB2 PHE A 43 5.369 0.619 -8.177 1.00 0.00 H new ATOM 0 HB3 PHE A 43 5.075 -1.109 -8.159 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.341 -2.524 -9.945 1.00 0.00 H new ATOM 0 HD2 PHE A 43 7.458 1.436 -8.839 1.00 0.00 H new ATOM 0 HE1 PHE A 43 8.602 -2.919 -10.820 1.00 0.00 H new ATOM 0 HE2 PHE A 43 9.720 1.043 -9.714 1.00 0.00 H new ATOM 0 HZ PHE A 43 10.298 -1.137 -10.703 1.00 0.00 H new ATOM 643 N CYS A 44 2.337 -0.207 -8.480 1.00 0.00 N ATOM 644 CA CYS A 44 1.082 -0.754 -7.980 1.00 0.00 C ATOM 645 C CYS A 44 -0.063 0.234 -8.184 1.00 0.00 C ATOM 646 O CYS A 44 -1.193 -0.159 -8.469 1.00 0.00 O ATOM 647 CB CYS A 44 1.209 -1.105 -6.496 1.00 0.00 C ATOM 648 SG CYS A 44 1.622 0.314 -5.430 1.00 0.00 S ATOM 0 H CYS A 44 2.645 0.642 -8.006 1.00 0.00 H new ATOM 0 HA CYS A 44 0.861 -1.660 -8.543 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.270 -1.541 -6.155 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.977 -1.870 -6.379 1.00 0.00 H new ATOM 0 HG CYS A 44 2.597 0.988 -5.963 1.00 0.00 H new ATOM 653 N GLY A 45 0.240 1.521 -8.036 1.00 0.00 N ATOM 654 CA GLY A 45 -0.773 2.546 -8.208 1.00 0.00 C ATOM 655 C GLY A 45 -0.878 3.464 -7.006 1.00 0.00 C ATOM 656 O GLY A 45 -1.576 4.476 -7.048 1.00 0.00 O ATOM 0 H GLY A 45 1.168 1.871 -7.800 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.541 3.137 -9.094 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.739 2.072 -8.385 1.00 0.00 H new ATOM 660 N LYS A 46 -0.184 3.109 -5.930 1.00 0.00 N ATOM 661 CA LYS A 46 -0.201 3.907 -4.710 1.00 0.00 C ATOM 662 C LYS A 46 0.129 5.366 -5.009 1.00 0.00 C ATOM 663 O LYS A 46 0.359 5.736 -6.161 1.00 0.00 O ATOM 664 CB LYS A 46 0.796 3.346 -3.694 1.00 0.00 C ATOM 665 CG LYS A 46 0.276 2.137 -2.935 1.00 0.00 C ATOM 666 CD LYS A 46 1.326 1.577 -1.991 1.00 0.00 C ATOM 667 CE LYS A 46 1.270 2.255 -0.630 1.00 0.00 C ATOM 668 NZ LYS A 46 1.804 1.378 0.449 1.00 0.00 N ATOM 0 H LYS A 46 0.398 2.273 -5.878 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.205 3.859 -4.289 1.00 0.00 H new ATOM 0 HB2 LYS A 46 1.715 3.071 -4.213 1.00 0.00 H new ATOM 0 HB3 LYS A 46 1.054 4.129 -2.981 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -0.612 2.417 -2.368 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.027 1.365 -3.642 1.00 0.00 H new ATOM 0 HD2 LYS A 46 1.174 0.504 -1.871 1.00 0.00 H new ATOM 0 HD3 LYS A 46 2.317 1.712 -2.425 1.00 0.00 H new ATOM 0 HE2 LYS A 46 1.843 3.182 -0.662 1.00 0.00 H new ATOM 0 HE3 LYS A 46 0.239 2.526 -0.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 1.749 1.876 1.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 1.241 0.505 0.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 2.796 1.140 0.244 1.00 0.00 H new ATOM 682 N ARG A 47 0.152 6.189 -3.966 1.00 0.00 N ATOM 683 CA ARG A 47 0.454 7.607 -4.118 1.00 0.00 C ATOM 684 C ARG A 47 1.183 8.142 -2.889 1.00 0.00 C ATOM 685 O ARG A 47 0.913 7.725 -1.763 1.00 0.00 O ATOM 686 CB ARG A 47 -0.832 8.403 -4.348 1.00 0.00 C ATOM 687 CG ARG A 47 -1.558 8.030 -5.630 1.00 0.00 C ATOM 688 CD ARG A 47 -2.857 8.806 -5.781 1.00 0.00 C ATOM 689 NE ARG A 47 -3.193 9.044 -7.182 1.00 0.00 N ATOM 690 CZ ARG A 47 -2.763 10.094 -7.873 1.00 0.00 C ATOM 691 NH1 ARG A 47 -1.983 10.997 -7.296 1.00 0.00 N ATOM 692 NH2 ARG A 47 -3.112 10.241 -9.145 1.00 0.00 N ATOM 0 H ARG A 47 -0.035 5.898 -3.006 1.00 0.00 H new ATOM 0 HA ARG A 47 1.105 7.723 -4.985 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -1.502 8.247 -3.502 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.592 9.466 -4.373 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.913 8.229 -6.486 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -1.769 6.961 -5.632 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -3.666 8.254 -5.303 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -2.771 9.760 -5.262 1.00 0.00 H new ATOM 0 HE ARG A 47 -3.791 8.367 -7.656 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -1.711 10.887 -6.319 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -1.654 11.802 -7.829 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -3.711 9.547 -9.593 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -2.781 11.048 -9.675 1.00 0.00 H new ATOM 706 N PHE A 48 2.110 9.068 -3.114 1.00 0.00 N ATOM 707 CA PHE A 48 2.879 9.660 -2.025 1.00 0.00 C ATOM 708 C PHE A 48 2.938 11.178 -2.163 1.00 0.00 C ATOM 709 O PHE A 48 2.892 11.713 -3.270 1.00 0.00 O ATOM 710 CB PHE A 48 4.297 9.083 -2.003 1.00 0.00 C ATOM 711 CG PHE A 48 4.335 7.592 -1.833 1.00 0.00 C ATOM 712 CD1 PHE A 48 3.724 6.760 -2.758 1.00 0.00 C ATOM 713 CD2 PHE A 48 4.982 7.021 -0.749 1.00 0.00 C ATOM 714 CE1 PHE A 48 3.757 5.387 -2.603 1.00 0.00 C ATOM 715 CE2 PHE A 48 5.018 5.648 -0.589 1.00 0.00 C ATOM 716 CZ PHE A 48 4.406 4.830 -1.519 1.00 0.00 C ATOM 0 H PHE A 48 2.347 9.424 -4.040 1.00 0.00 H new ATOM 0 HA PHE A 48 2.380 9.418 -1.087 1.00 0.00 H new ATOM 0 HB2 PHE A 48 4.803 9.348 -2.932 1.00 0.00 H new ATOM 0 HB3 PHE A 48 4.857 9.548 -1.191 1.00 0.00 H new ATOM 0 HD1 PHE A 48 3.217 7.189 -3.609 1.00 0.00 H new ATOM 0 HD2 PHE A 48 5.464 7.656 -0.020 1.00 0.00 H new ATOM 0 HE1 PHE A 48 3.275 4.750 -3.330 1.00 0.00 H new ATOM 0 HE2 PHE A 48 5.524 5.216 0.262 1.00 0.00 H new ATOM 0 HZ PHE A 48 4.435 3.757 -1.398 1.00 0.00 H new ATOM 726 N GLU A 49 3.037 11.866 -1.029 1.00 0.00 N ATOM 727 CA GLU A 49 3.100 13.322 -1.023 1.00 0.00 C ATOM 728 C GLU A 49 4.348 13.816 -1.751 1.00 0.00 C ATOM 729 O GLU A 49 4.431 14.979 -2.146 1.00 0.00 O ATOM 730 CB GLU A 49 3.092 13.850 0.413 1.00 0.00 C ATOM 731 CG GLU A 49 3.991 13.066 1.354 1.00 0.00 C ATOM 732 CD GLU A 49 4.518 13.912 2.497 1.00 0.00 C ATOM 733 OE1 GLU A 49 4.734 15.125 2.286 1.00 0.00 O ATOM 734 OE2 GLU A 49 4.716 13.364 3.600 1.00 0.00 O ATOM 0 H GLU A 49 3.075 11.438 -0.104 1.00 0.00 H new ATOM 0 HA GLU A 49 2.221 13.700 -1.546 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.406 14.894 0.409 1.00 0.00 H new ATOM 0 HB3 GLU A 49 2.071 13.826 0.795 1.00 0.00 H new ATOM 0 HG2 GLU A 49 3.437 12.219 1.759 1.00 0.00 H new ATOM 0 HG3 GLU A 49 4.831 12.657 0.792 1.00 0.00 H new ATOM 741 N LYS A 50 5.317 12.924 -1.923 1.00 0.00 N ATOM 742 CA LYS A 50 6.561 13.266 -2.602 1.00 0.00 C ATOM 743 C LYS A 50 7.163 12.042 -3.284 1.00 0.00 C ATOM 744 O LYS A 50 6.810 10.900 -2.988 1.00 0.00 O ATOM 745 CB LYS A 50 7.564 13.855 -1.608 1.00 0.00 C ATOM 746 CG LYS A 50 7.319 13.427 -0.171 1.00 0.00 C ATOM 747 CD LYS A 50 8.442 13.881 0.746 1.00 0.00 C ATOM 748 CE LYS A 50 9.535 12.828 0.852 1.00 0.00 C ATOM 749 NZ LYS A 50 10.798 13.392 1.403 1.00 0.00 N ATOM 0 H LYS A 50 5.265 11.958 -1.601 1.00 0.00 H new ATOM 0 HA LYS A 50 6.336 14.011 -3.365 1.00 0.00 H new ATOM 0 HB2 LYS A 50 8.571 13.557 -1.901 1.00 0.00 H new ATOM 0 HB3 LYS A 50 7.524 14.943 -1.666 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.373 13.843 0.177 1.00 0.00 H new ATOM 0 HG3 LYS A 50 7.226 12.342 -0.124 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.867 14.811 0.370 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.041 14.092 1.737 1.00 0.00 H new ATOM 0 HE2 LYS A 50 9.193 12.013 1.490 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.727 12.403 -0.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 11.517 12.643 1.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 11.139 14.153 0.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 10.622 13.775 2.354 1.00 0.00 H new ATOM 763 N PRO A 51 8.096 12.282 -4.217 1.00 0.00 N ATOM 764 CA PRO A 51 8.768 11.211 -4.959 1.00 0.00 C ATOM 765 C PRO A 51 9.717 10.404 -4.078 1.00 0.00 C ATOM 766 O PRO A 51 9.686 9.173 -4.081 1.00 0.00 O ATOM 767 CB PRO A 51 9.550 11.963 -6.038 1.00 0.00 C ATOM 768 CG PRO A 51 9.773 13.321 -5.468 1.00 0.00 C ATOM 769 CD PRO A 51 8.566 13.618 -4.621 1.00 0.00 C ATOM 0 HA PRO A 51 8.060 10.484 -5.356 1.00 0.00 H new ATOM 0 HB2 PRO A 51 10.495 11.467 -6.260 1.00 0.00 H new ATOM 0 HB3 PRO A 51 8.989 12.013 -6.971 1.00 0.00 H new ATOM 0 HG2 PRO A 51 10.685 13.349 -4.871 1.00 0.00 H new ATOM 0 HG3 PRO A 51 9.887 14.062 -6.259 1.00 0.00 H new ATOM 0 HD2 PRO A 51 8.822 14.232 -3.758 1.00 0.00 H new ATOM 0 HD3 PRO A 51 7.804 14.159 -5.182 1.00 0.00 H new ATOM 777 N ASP A 52 10.558 11.105 -3.326 1.00 0.00 N ATOM 778 CA ASP A 52 11.515 10.453 -2.440 1.00 0.00 C ATOM 779 C ASP A 52 10.875 9.266 -1.727 1.00 0.00 C ATOM 780 O ASP A 52 11.525 8.247 -1.490 1.00 0.00 O ATOM 781 CB ASP A 52 12.052 11.451 -1.412 1.00 0.00 C ATOM 782 CG ASP A 52 13.369 12.069 -1.839 1.00 0.00 C ATOM 783 OD1 ASP A 52 13.506 12.410 -3.033 1.00 0.00 O ATOM 784 OD2 ASP A 52 14.263 12.213 -0.979 1.00 0.00 O ATOM 0 H ASP A 52 10.597 12.124 -3.312 1.00 0.00 H new ATOM 0 HA ASP A 52 12.343 10.086 -3.047 1.00 0.00 H new ATOM 0 HB2 ASP A 52 11.317 12.241 -1.258 1.00 0.00 H new ATOM 0 HB3 ASP A 52 12.184 10.947 -0.455 1.00 0.00 H new ATOM 789 N SER A 53 9.598 9.405 -1.387 1.00 0.00 N ATOM 790 CA SER A 53 8.871 8.346 -0.697 1.00 0.00 C ATOM 791 C SER A 53 8.414 7.272 -1.679 1.00 0.00 C ATOM 792 O SER A 53 8.312 6.096 -1.329 1.00 0.00 O ATOM 793 CB SER A 53 7.662 8.925 0.041 1.00 0.00 C ATOM 794 OG SER A 53 7.313 8.123 1.156 1.00 0.00 O ATOM 0 H SER A 53 9.045 10.241 -1.578 1.00 0.00 H new ATOM 0 HA SER A 53 9.545 7.889 0.027 1.00 0.00 H new ATOM 0 HB2 SER A 53 7.886 9.938 0.374 1.00 0.00 H new ATOM 0 HB3 SER A 53 6.814 8.994 -0.641 1.00 0.00 H new ATOM 0 HG SER A 53 6.539 8.515 1.611 1.00 0.00 H new ATOM 800 N VAL A 54 8.139 7.685 -2.913 1.00 0.00 N ATOM 801 CA VAL A 54 7.694 6.759 -3.948 1.00 0.00 C ATOM 802 C VAL A 54 8.831 5.849 -4.397 1.00 0.00 C ATOM 803 O VAL A 54 8.631 4.657 -4.630 1.00 0.00 O ATOM 804 CB VAL A 54 7.139 7.511 -5.172 1.00 0.00 C ATOM 805 CG1 VAL A 54 7.417 6.732 -6.448 1.00 0.00 C ATOM 806 CG2 VAL A 54 5.648 7.767 -5.008 1.00 0.00 C ATOM 0 H VAL A 54 8.217 8.655 -3.220 1.00 0.00 H new ATOM 0 HA VAL A 54 6.899 6.154 -3.511 1.00 0.00 H new ATOM 0 HB VAL A 54 7.644 8.474 -5.245 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.018 7.279 -7.302 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.493 6.604 -6.569 1.00 0.00 H new ATOM 0 HG13 VAL A 54 6.940 5.754 -6.388 1.00 0.00 H new ATOM 0 HG21 VAL A 54 5.272 8.299 -5.882 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.124 6.816 -4.909 1.00 0.00 H new ATOM 0 HG23 VAL A 54 5.478 8.369 -4.115 1.00 0.00 H new ATOM 816 N ALA A 55 10.026 6.418 -4.516 1.00 0.00 N ATOM 817 CA ALA A 55 11.196 5.658 -4.935 1.00 0.00 C ATOM 818 C ALA A 55 11.581 4.620 -3.886 1.00 0.00 C ATOM 819 O ALA A 55 11.986 3.507 -4.220 1.00 0.00 O ATOM 820 CB ALA A 55 12.365 6.594 -5.208 1.00 0.00 C ATOM 0 H ALA A 55 10.209 7.404 -4.328 1.00 0.00 H new ATOM 0 HA ALA A 55 10.945 5.131 -5.855 1.00 0.00 H new ATOM 0 HB1 ALA A 55 13.232 6.012 -5.520 1.00 0.00 H new ATOM 0 HB2 ALA A 55 12.094 7.294 -5.999 1.00 0.00 H new ATOM 0 HB3 ALA A 55 12.607 7.148 -4.301 1.00 0.00 H new ATOM 826 N ALA A 56 11.453 4.993 -2.617 1.00 0.00 N ATOM 827 CA ALA A 56 11.786 4.093 -1.519 1.00 0.00 C ATOM 828 C ALA A 56 10.754 2.978 -1.391 1.00 0.00 C ATOM 829 O ALA A 56 11.102 1.821 -1.149 1.00 0.00 O ATOM 830 CB ALA A 56 11.891 4.869 -0.215 1.00 0.00 C ATOM 0 H ALA A 56 11.121 5.912 -2.324 1.00 0.00 H new ATOM 0 HA ALA A 56 12.751 3.636 -1.736 1.00 0.00 H new ATOM 0 HB1 ALA A 56 12.140 4.185 0.596 1.00 0.00 H new ATOM 0 HB2 ALA A 56 12.670 5.626 -0.304 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.938 5.353 -0.002 1.00 0.00 H new ATOM 836 N HIS A 57 9.483 3.332 -1.555 1.00 0.00 N ATOM 837 CA HIS A 57 8.400 2.359 -1.457 1.00 0.00 C ATOM 838 C HIS A 57 8.613 1.209 -2.436 1.00 0.00 C ATOM 839 O HIS A 57 8.245 0.068 -2.158 1.00 0.00 O ATOM 840 CB HIS A 57 7.055 3.034 -1.729 1.00 0.00 C ATOM 841 CG HIS A 57 6.020 2.103 -2.282 1.00 0.00 C ATOM 842 ND1 HIS A 57 5.426 1.108 -1.535 1.00 0.00 N ATOM 843 CD2 HIS A 57 5.471 2.023 -3.517 1.00 0.00 C ATOM 844 CE1 HIS A 57 4.559 0.454 -2.287 1.00 0.00 C ATOM 845 NE2 HIS A 57 4.566 0.990 -3.494 1.00 0.00 N ATOM 0 H HIS A 57 9.178 4.284 -1.756 1.00 0.00 H new ATOM 0 HA HIS A 57 8.397 1.955 -0.445 1.00 0.00 H new ATOM 0 HB2 HIS A 57 6.682 3.470 -0.802 1.00 0.00 H new ATOM 0 HB3 HIS A 57 7.205 3.855 -2.430 1.00 0.00 H new ATOM 0 HD2 HIS A 57 5.702 2.654 -4.363 1.00 0.00 H new ATOM 0 HE1 HIS A 57 3.948 -0.378 -1.969 1.00 0.00 H new ATOM 0 HE2 HIS A 57 3.993 0.686 -4.281 1.00 0.00 H new ATOM 853 N ARG A 58 9.208 1.518 -3.584 1.00 0.00 N ATOM 854 CA ARG A 58 9.468 0.510 -4.605 1.00 0.00 C ATOM 855 C ARG A 58 10.627 -0.393 -4.195 1.00 0.00 C ATOM 856 O ARG A 58 10.772 -1.505 -4.704 1.00 0.00 O ATOM 857 CB ARG A 58 9.777 1.179 -5.945 1.00 0.00 C ATOM 858 CG ARG A 58 8.690 2.131 -6.416 1.00 0.00 C ATOM 859 CD ARG A 58 9.237 3.166 -7.387 1.00 0.00 C ATOM 860 NE ARG A 58 8.190 4.047 -7.896 1.00 0.00 N ATOM 861 CZ ARG A 58 8.272 4.694 -9.053 1.00 0.00 C ATOM 862 NH1 ARG A 58 9.347 4.559 -9.817 1.00 0.00 N ATOM 863 NH2 ARG A 58 7.277 5.478 -9.448 1.00 0.00 N ATOM 0 H ARG A 58 9.519 2.458 -3.830 1.00 0.00 H new ATOM 0 HA ARG A 58 8.573 -0.103 -4.711 1.00 0.00 H new ATOM 0 HB2 ARG A 58 10.716 1.726 -5.860 1.00 0.00 H new ATOM 0 HB3 ARG A 58 9.925 0.408 -6.701 1.00 0.00 H new ATOM 0 HG2 ARG A 58 7.893 1.565 -6.897 1.00 0.00 H new ATOM 0 HG3 ARG A 58 8.249 2.635 -5.556 1.00 0.00 H new ATOM 0 HD2 ARG A 58 10.001 3.762 -6.889 1.00 0.00 H new ATOM 0 HD3 ARG A 58 9.722 2.659 -8.222 1.00 0.00 H new ATOM 0 HE ARG A 58 7.349 4.173 -7.332 1.00 0.00 H new ATOM 0 HH11 ARG A 58 10.114 3.957 -9.517 1.00 0.00 H new ATOM 0 HH12 ARG A 58 9.407 5.057 -10.705 1.00 0.00 H new ATOM 0 HH21 ARG A 58 6.448 5.584 -8.863 1.00 0.00 H new ATOM 0 HH22 ARG A 58 7.341 5.974 -10.337 1.00 0.00 H new ATOM 877 N SER A 59 11.452 0.093 -3.273 1.00 0.00 N ATOM 878 CA SER A 59 12.602 -0.668 -2.798 1.00 0.00 C ATOM 879 C SER A 59 12.238 -1.487 -1.563 1.00 0.00 C ATOM 880 O SER A 59 13.025 -2.312 -1.097 1.00 0.00 O ATOM 881 CB SER A 59 13.765 0.273 -2.476 1.00 0.00 C ATOM 882 OG SER A 59 14.906 -0.454 -2.054 1.00 0.00 O ATOM 0 H SER A 59 11.346 1.010 -2.840 1.00 0.00 H new ATOM 0 HA SER A 59 12.907 -1.352 -3.590 1.00 0.00 H new ATOM 0 HB2 SER A 59 14.012 0.865 -3.357 1.00 0.00 H new ATOM 0 HB3 SER A 59 13.466 0.972 -1.695 1.00 0.00 H new ATOM 0 HG SER A 59 14.634 -1.348 -1.758 1.00 0.00 H new ATOM 888 N LYS A 60 11.041 -1.253 -1.037 1.00 0.00 N ATOM 889 CA LYS A 60 10.570 -1.968 0.143 1.00 0.00 C ATOM 890 C LYS A 60 9.321 -2.783 -0.177 1.00 0.00 C ATOM 891 O LYS A 60 9.049 -3.797 0.466 1.00 0.00 O ATOM 892 CB LYS A 60 10.273 -0.983 1.277 1.00 0.00 C ATOM 893 CG LYS A 60 11.509 -0.549 2.045 1.00 0.00 C ATOM 894 CD LYS A 60 11.181 -0.232 3.495 1.00 0.00 C ATOM 895 CE LYS A 60 12.160 0.774 4.080 1.00 0.00 C ATOM 896 NZ LYS A 60 11.566 1.529 5.218 1.00 0.00 N ATOM 0 H LYS A 60 10.378 -0.573 -1.410 1.00 0.00 H new ATOM 0 HA LYS A 60 11.357 -2.652 0.461 1.00 0.00 H new ATOM 0 HB2 LYS A 60 9.785 -0.101 0.862 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.567 -1.442 1.970 1.00 0.00 H new ATOM 0 HG2 LYS A 60 12.259 -1.338 2.005 1.00 0.00 H new ATOM 0 HG3 LYS A 60 11.945 0.329 1.569 1.00 0.00 H new ATOM 0 HD2 LYS A 60 10.168 0.164 3.562 1.00 0.00 H new ATOM 0 HD3 LYS A 60 11.205 -1.149 4.084 1.00 0.00 H new ATOM 0 HE2 LYS A 60 13.057 0.254 4.418 1.00 0.00 H new ATOM 0 HE3 LYS A 60 12.470 1.473 3.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 12.265 2.204 5.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 10.725 2.046 4.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 11.293 0.865 5.970 1.00 0.00 H new ATOM 910 N SER A 61 8.567 -2.335 -1.175 1.00 0.00 N ATOM 911 CA SER A 61 7.346 -3.022 -1.579 1.00 0.00 C ATOM 912 C SER A 61 7.509 -3.654 -2.958 1.00 0.00 C ATOM 913 O SER A 61 6.916 -4.692 -3.252 1.00 0.00 O ATOM 914 CB SER A 61 6.166 -2.048 -1.587 1.00 0.00 C ATOM 915 OG SER A 61 4.944 -2.726 -1.355 1.00 0.00 O ATOM 0 H SER A 61 8.780 -1.499 -1.719 1.00 0.00 H new ATOM 0 HA SER A 61 7.148 -3.814 -0.857 1.00 0.00 H new ATOM 0 HB2 SER A 61 6.314 -1.286 -0.822 1.00 0.00 H new ATOM 0 HB3 SER A 61 6.123 -1.532 -2.546 1.00 0.00 H new ATOM 0 HG SER A 61 4.318 -2.125 -0.901 1.00 0.00 H new ATOM 921 N HIS A 62 8.316 -3.018 -3.801 1.00 0.00 N ATOM 922 CA HIS A 62 8.558 -3.517 -5.150 1.00 0.00 C ATOM 923 C HIS A 62 10.032 -3.861 -5.346 1.00 0.00 C ATOM 924 O HIS A 62 10.584 -3.735 -6.439 1.00 0.00 O ATOM 925 CB HIS A 62 8.123 -2.479 -6.186 1.00 0.00 C ATOM 926 CG HIS A 62 6.655 -2.185 -6.159 1.00 0.00 C ATOM 927 ND1 HIS A 62 5.699 -3.089 -6.572 1.00 0.00 N ATOM 928 CD2 HIS A 62 5.981 -1.080 -5.763 1.00 0.00 C ATOM 929 CE1 HIS A 62 4.500 -2.552 -6.433 1.00 0.00 C ATOM 930 NE2 HIS A 62 4.643 -1.334 -5.944 1.00 0.00 N ATOM 0 H HIS A 62 8.813 -2.157 -3.574 1.00 0.00 H new ATOM 0 HA HIS A 62 7.970 -4.425 -5.286 1.00 0.00 H new ATOM 0 HB2 HIS A 62 8.674 -1.554 -6.015 1.00 0.00 H new ATOM 0 HB3 HIS A 62 8.396 -2.833 -7.180 1.00 0.00 H new ATOM 0 HD2 HIS A 62 6.414 -0.169 -5.377 1.00 0.00 H new ATOM 0 HE1 HIS A 62 3.562 -3.028 -6.678 1.00 0.00 H new ATOM 0 HE2 HIS A 62 3.883 -0.686 -5.735 1.00 0.00 H new ATOM 938 N PRO A 63 10.685 -4.306 -4.262 1.00 0.00 N ATOM 939 CA PRO A 63 12.103 -4.678 -4.290 1.00 0.00 C ATOM 940 C PRO A 63 12.352 -5.954 -5.085 1.00 0.00 C ATOM 941 O PRO A 63 13.497 -6.310 -5.363 1.00 0.00 O ATOM 942 CB PRO A 63 12.442 -4.893 -2.813 1.00 0.00 C ATOM 943 CG PRO A 63 11.143 -5.246 -2.173 1.00 0.00 C ATOM 944 CD PRO A 63 10.090 -4.481 -2.927 1.00 0.00 C ATOM 0 HA PRO A 63 12.714 -3.918 -4.776 1.00 0.00 H new ATOM 0 HB2 PRO A 63 13.175 -5.690 -2.687 1.00 0.00 H new ATOM 0 HB3 PRO A 63 12.870 -3.994 -2.370 1.00 0.00 H new ATOM 0 HG2 PRO A 63 10.960 -6.319 -2.227 1.00 0.00 H new ATOM 0 HG3 PRO A 63 11.142 -4.975 -1.117 1.00 0.00 H new ATOM 0 HD2 PRO A 63 9.151 -5.032 -2.975 1.00 0.00 H new ATOM 0 HD3 PRO A 63 9.874 -3.523 -2.455 1.00 0.00 H new ATOM 952 N ALA A 64 11.273 -6.640 -5.448 1.00 0.00 N ATOM 953 CA ALA A 64 11.376 -7.876 -6.214 1.00 0.00 C ATOM 954 C ALA A 64 11.255 -7.607 -7.710 1.00 0.00 C ATOM 955 O ALA A 64 11.512 -8.487 -8.533 1.00 0.00 O ATOM 956 CB ALA A 64 10.309 -8.865 -5.766 1.00 0.00 C ATOM 0 H ALA A 64 10.318 -6.361 -5.224 1.00 0.00 H new ATOM 0 HA ALA A 64 12.359 -8.309 -6.028 1.00 0.00 H new ATOM 0 HB1 ALA A 64 10.398 -9.783 -6.346 1.00 0.00 H new ATOM 0 HB2 ALA A 64 10.443 -9.090 -4.708 1.00 0.00 H new ATOM 0 HB3 ALA A 64 9.322 -8.431 -5.923 1.00 0.00 H new