USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 494 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 38 TYR OH : rot 180:sc= 0.953 USER MOD Set 1.2: A 42 LYS NZ :NH3+ -122:sc= 1.21 (180deg=0.0169) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 165:sc= -0.0257 (180deg=-0.218) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -1.73! C(o=-1.7!,f=-3.4!) USER MOD Single : A 14 THR OG1 : rot -99:sc= 1.28 USER MOD Single : A 16 LYS NZ :NH3+ -177:sc= 1.28 (180deg=1.17) USER MOD Single : A 18 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0719) USER MOD Single : A 25 THR OG1 : rot 149:sc= 1.31 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 35 HIS : no HD1:sc= -2.07 X(o=-2.1,f=-1.7!) USER MOD Single : A 44 GLN : amide:sc= 1.93 K(o=1.9,f=-4.9!) USER MOD Single : A 47 TYR OH : rot 47:sc= 1.22 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -172:sc= 1.16 (180deg=0.503) USER MOD Single : A 56 GLN : amide:sc= -0.812 K(o=-0.81,f=-2.3!) USER MOD Single : A 62 SER OG : rot 67:sc= 0.412 USER MOD ----------------------------------------------------------------- ATOM 55 N VAL A 5 6.026 8.673 -5.632 1.00 0.00 N ATOM 56 CA VAL A 5 4.882 9.263 -6.312 1.00 0.00 C ATOM 57 C VAL A 5 3.621 8.415 -6.129 1.00 0.00 C ATOM 58 O VAL A 5 2.505 8.910 -6.301 1.00 0.00 O ATOM 59 CB VAL A 5 5.159 9.453 -7.820 1.00 0.00 C ATOM 60 CG1 VAL A 5 6.244 10.497 -8.036 1.00 0.00 C ATOM 61 CG2 VAL A 5 5.553 8.132 -8.470 1.00 0.00 C ATOM 0 HA VAL A 5 4.717 10.240 -5.857 1.00 0.00 H new ATOM 0 HB VAL A 5 4.241 9.804 -8.292 1.00 0.00 H new ATOM 0 HG11 VAL A 5 6.426 10.617 -9.104 1.00 0.00 H new ATOM 0 HG12 VAL A 5 5.923 11.449 -7.613 1.00 0.00 H new ATOM 0 HG13 VAL A 5 7.162 10.174 -7.546 1.00 0.00 H new ATOM 0 HG21 VAL A 5 5.743 8.291 -9.531 1.00 0.00 H new ATOM 0 HG22 VAL A 5 6.455 7.747 -7.994 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.744 7.412 -8.350 1.00 0.00 H new ATOM 71 N ILE A 6 3.801 7.149 -5.763 1.00 0.00 N ATOM 72 CA ILE A 6 2.674 6.236 -5.576 1.00 0.00 C ATOM 73 C ILE A 6 1.899 6.616 -4.322 1.00 0.00 C ATOM 74 O ILE A 6 0.669 6.644 -4.318 1.00 0.00 O ATOM 75 CB ILE A 6 3.146 4.770 -5.457 1.00 0.00 C ATOM 76 CG1 ILE A 6 4.003 4.386 -6.666 1.00 0.00 C ATOM 77 CG2 ILE A 6 1.952 3.832 -5.329 1.00 0.00 C ATOM 78 CD1 ILE A 6 4.570 2.984 -6.596 1.00 0.00 C ATOM 0 H ILE A 6 4.715 6.731 -5.590 1.00 0.00 H new ATOM 0 HA ILE A 6 2.031 6.321 -6.452 1.00 0.00 H new ATOM 0 HB ILE A 6 3.754 4.675 -4.558 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.401 4.479 -7.570 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.825 5.096 -6.756 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.304 2.804 -5.246 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.379 4.092 -4.439 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.318 3.928 -6.210 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.165 2.787 -7.488 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.200 2.890 -5.712 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.754 2.264 -6.538 1.00 0.00 H new ATOM 90 N LYS A 7 2.649 6.922 -3.271 1.00 0.00 N ATOM 91 CA LYS A 7 2.098 7.367 -1.996 1.00 0.00 C ATOM 92 C LYS A 7 1.155 8.558 -2.178 1.00 0.00 C ATOM 93 O LYS A 7 0.168 8.699 -1.456 1.00 0.00 O ATOM 94 CB LYS A 7 3.258 7.753 -1.074 1.00 0.00 C ATOM 95 CG LYS A 7 2.846 8.256 0.299 1.00 0.00 C ATOM 96 CD LYS A 7 4.060 8.741 1.073 1.00 0.00 C ATOM 97 CE LYS A 7 3.694 9.224 2.467 1.00 0.00 C ATOM 98 NZ LYS A 7 4.881 9.759 3.185 1.00 0.00 N ATOM 0 H LYS A 7 3.668 6.868 -3.279 1.00 0.00 H new ATOM 0 HA LYS A 7 1.517 6.555 -1.558 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.906 6.886 -0.947 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.851 8.525 -1.564 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.126 9.067 0.195 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.350 7.458 0.852 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.787 7.933 1.149 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.540 9.551 0.524 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.930 9.998 2.396 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.262 8.401 3.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.598 10.080 4.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.599 9.012 3.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.277 10.559 2.652 1.00 0.00 H new ATOM 112 N GLY A 8 1.465 9.410 -3.149 1.00 0.00 N ATOM 113 CA GLY A 8 0.672 10.603 -3.368 1.00 0.00 C ATOM 114 C GLY A 8 -0.485 10.372 -4.320 1.00 0.00 C ATOM 115 O GLY A 8 -1.613 10.784 -4.050 1.00 0.00 O ATOM 0 H GLY A 8 2.252 9.295 -3.788 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.285 10.957 -2.412 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.312 11.391 -3.765 1.00 0.00 H new ATOM 119 N LYS A 9 -0.219 9.700 -5.431 1.00 0.00 N ATOM 120 CA LYS A 9 -1.239 9.482 -6.453 1.00 0.00 C ATOM 121 C LYS A 9 -1.950 8.151 -6.230 1.00 0.00 C ATOM 122 O LYS A 9 -2.430 7.532 -7.176 1.00 0.00 O ATOM 123 CB LYS A 9 -0.610 9.508 -7.849 1.00 0.00 C ATOM 124 CG LYS A 9 0.164 10.783 -8.157 1.00 0.00 C ATOM 125 CD LYS A 9 -0.686 12.025 -7.944 1.00 0.00 C ATOM 126 CE LYS A 9 0.047 13.284 -8.378 1.00 0.00 C ATOM 127 NZ LYS A 9 0.259 13.321 -9.849 1.00 0.00 N ATOM 0 H LYS A 9 0.692 9.296 -5.650 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.971 10.286 -6.378 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.061 8.655 -7.950 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.397 9.384 -8.593 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.048 10.834 -7.521 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.515 10.755 -9.189 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.615 11.932 -8.506 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.957 12.105 -6.891 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.523 14.161 -8.071 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.010 13.337 -7.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.524 14.284 -10.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.020 12.661 -10.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.619 13.044 -10.333 1.00 0.00 H new ATOM 141 N TRP A 10 -2.047 7.752 -4.969 1.00 0.00 N ATOM 142 CA TRP A 10 -2.580 6.450 -4.584 1.00 0.00 C ATOM 143 C TRP A 10 -3.940 6.158 -5.222 1.00 0.00 C ATOM 144 O TRP A 10 -4.086 5.192 -5.971 1.00 0.00 O ATOM 145 CB TRP A 10 -2.685 6.385 -3.059 1.00 0.00 C ATOM 146 CG TRP A 10 -3.258 5.106 -2.538 1.00 0.00 C ATOM 147 CD1 TRP A 10 -4.325 4.977 -1.700 1.00 0.00 C ATOM 148 CD2 TRP A 10 -2.800 3.778 -2.817 1.00 0.00 C ATOM 149 NE1 TRP A 10 -4.553 3.650 -1.430 1.00 0.00 N ATOM 150 CE2 TRP A 10 -3.632 2.894 -2.107 1.00 0.00 C ATOM 151 CE3 TRP A 10 -1.768 3.252 -3.596 1.00 0.00 C ATOM 152 CZ2 TRP A 10 -3.462 1.514 -2.154 1.00 0.00 C ATOM 153 CZ3 TRP A 10 -1.601 1.884 -3.640 1.00 0.00 C ATOM 154 CH2 TRP A 10 -2.444 1.027 -2.925 1.00 0.00 C ATOM 0 H TRP A 10 -1.756 8.326 -4.178 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.894 5.686 -4.950 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.692 6.526 -2.631 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.302 7.214 -2.713 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.906 5.798 -1.306 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -5.288 3.286 -0.824 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -1.113 3.904 -4.154 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.111 0.851 -1.601 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -0.804 1.466 -4.238 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -2.287 -0.040 -2.983 1.00 0.00 H new ATOM 165 N LYS A 11 -4.929 7.001 -4.945 1.00 0.00 N ATOM 166 CA LYS A 11 -6.286 6.749 -5.422 1.00 0.00 C ATOM 167 C LYS A 11 -6.368 6.860 -6.944 1.00 0.00 C ATOM 168 O LYS A 11 -7.232 6.249 -7.571 1.00 0.00 O ATOM 169 CB LYS A 11 -7.286 7.704 -4.764 1.00 0.00 C ATOM 170 CG LYS A 11 -8.736 7.288 -4.981 1.00 0.00 C ATOM 171 CD LYS A 11 -9.719 8.196 -4.255 1.00 0.00 C ATOM 172 CE LYS A 11 -9.745 9.594 -4.845 1.00 0.00 C ATOM 173 NZ LYS A 11 -10.817 10.419 -4.237 1.00 0.00 N ATOM 0 H LYS A 11 -4.820 7.856 -4.399 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.547 5.729 -5.141 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.084 7.753 -3.694 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.138 8.708 -5.162 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.957 7.298 -6.048 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.872 6.263 -4.637 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.718 7.763 -4.306 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.449 8.253 -3.200 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.780 10.075 -4.687 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.898 9.533 -5.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.808 11.368 -4.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.740 9.971 -4.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.656 10.497 -3.212 1.00 0.00 H new ATOM 187 N GLN A 12 -5.455 7.619 -7.537 1.00 0.00 N ATOM 188 CA GLN A 12 -5.437 7.785 -8.986 1.00 0.00 C ATOM 189 C GLN A 12 -4.880 6.531 -9.648 1.00 0.00 C ATOM 190 O GLN A 12 -5.359 6.098 -10.696 1.00 0.00 O ATOM 191 CB GLN A 12 -4.582 8.985 -9.396 1.00 0.00 C ATOM 192 CG GLN A 12 -4.885 10.259 -8.628 1.00 0.00 C ATOM 193 CD GLN A 12 -4.193 11.470 -9.228 1.00 0.00 C ATOM 194 OE1 GLN A 12 -3.144 11.352 -9.864 1.00 0.00 O ATOM 195 NE2 GLN A 12 -4.757 12.645 -9.006 1.00 0.00 N ATOM 0 H GLN A 12 -4.722 8.126 -7.042 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.463 7.956 -9.313 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -3.531 8.732 -9.257 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.727 9.173 -10.460 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.962 10.427 -8.617 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.570 10.140 -7.591 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.626 12.701 -8.475 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.323 13.495 -9.366 1.00 0.00 H new ATOM 204 N LEU A 13 -3.878 5.943 -9.008 1.00 0.00 N ATOM 205 CA LEU A 13 -3.166 4.803 -9.566 1.00 0.00 C ATOM 206 C LEU A 13 -3.878 3.486 -9.278 1.00 0.00 C ATOM 207 O LEU A 13 -3.379 2.425 -9.641 1.00 0.00 O ATOM 208 CB LEU A 13 -1.741 4.754 -9.009 1.00 0.00 C ATOM 209 CG LEU A 13 -0.835 5.914 -9.428 1.00 0.00 C ATOM 210 CD1 LEU A 13 0.535 5.772 -8.785 1.00 0.00 C ATOM 211 CD2 LEU A 13 -0.717 5.976 -10.946 1.00 0.00 C ATOM 0 H LEU A 13 -3.538 6.241 -8.094 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.137 4.933 -10.648 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.795 4.731 -7.921 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.277 3.820 -9.325 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.280 6.847 -9.083 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.169 6.604 -9.092 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.430 5.777 -7.700 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.990 4.833 -9.101 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.069 6.806 -11.227 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.292 5.043 -11.316 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.705 6.123 -11.382 1.00 0.00 H new ATOM 223 N THR A 14 -5.043 3.556 -8.642 1.00 0.00 N ATOM 224 CA THR A 14 -5.805 2.354 -8.304 1.00 0.00 C ATOM 225 C THR A 14 -6.058 1.489 -9.541 1.00 0.00 C ATOM 226 O THR A 14 -5.749 0.297 -9.557 1.00 0.00 O ATOM 227 CB THR A 14 -7.150 2.718 -7.641 1.00 0.00 C ATOM 228 OG1 THR A 14 -7.806 3.752 -8.390 1.00 0.00 O ATOM 229 CG2 THR A 14 -6.943 3.175 -6.205 1.00 0.00 C ATOM 0 H THR A 14 -5.481 4.429 -8.350 1.00 0.00 H new ATOM 0 HA THR A 14 -5.206 1.782 -7.596 1.00 0.00 H new ATOM 0 HB THR A 14 -7.776 1.826 -7.633 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.652 4.617 -7.957 1.00 0.00 H new ATOM 0 HG21 THR A 14 -7.906 3.426 -5.760 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.476 2.374 -5.632 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.298 4.054 -6.192 1.00 0.00 H new ATOM 237 N GLY A 15 -6.591 2.108 -10.585 1.00 0.00 N ATOM 238 CA GLY A 15 -6.866 1.392 -11.818 1.00 0.00 C ATOM 239 C GLY A 15 -5.599 0.977 -12.542 1.00 0.00 C ATOM 240 O GLY A 15 -5.594 -0.003 -13.284 1.00 0.00 O ATOM 0 H GLY A 15 -6.839 3.097 -10.601 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.461 0.506 -11.595 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.466 2.022 -12.474 1.00 0.00 H new ATOM 244 N LYS A 16 -4.516 1.712 -12.311 1.00 0.00 N ATOM 245 CA LYS A 16 -3.248 1.420 -12.966 1.00 0.00 C ATOM 246 C LYS A 16 -2.576 0.222 -12.299 1.00 0.00 C ATOM 247 O LYS A 16 -1.998 -0.634 -12.967 1.00 0.00 O ATOM 248 CB LYS A 16 -2.321 2.637 -12.920 1.00 0.00 C ATOM 249 CG LYS A 16 -1.129 2.522 -13.854 1.00 0.00 C ATOM 250 CD LYS A 16 -1.579 2.437 -15.300 1.00 0.00 C ATOM 251 CE LYS A 16 -0.408 2.235 -16.239 1.00 0.00 C ATOM 252 NZ LYS A 16 -0.846 2.196 -17.656 1.00 0.00 N ATOM 0 H LYS A 16 -4.492 2.511 -11.677 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.448 1.180 -14.010 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.891 3.529 -13.179 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.962 2.773 -11.900 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.475 3.384 -13.723 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.546 1.637 -13.598 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.284 1.613 -15.414 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.109 3.350 -15.571 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.312 3.041 -16.102 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.103 1.305 -15.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.027 2.006 -18.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.553 1.443 -17.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.266 3.112 -17.915 1.00 0.00 H new ATOM 266 N ILE A 17 -2.661 0.175 -10.979 1.00 0.00 N ATOM 267 CA ILE A 17 -2.167 -0.959 -10.211 1.00 0.00 C ATOM 268 C ILE A 17 -2.973 -2.207 -10.557 1.00 0.00 C ATOM 269 O ILE A 17 -2.429 -3.310 -10.672 1.00 0.00 O ATOM 270 CB ILE A 17 -2.255 -0.667 -8.696 1.00 0.00 C ATOM 271 CG1 ILE A 17 -1.314 0.485 -8.332 1.00 0.00 C ATOM 272 CG2 ILE A 17 -1.930 -1.907 -7.877 1.00 0.00 C ATOM 273 CD1 ILE A 17 -1.424 0.931 -6.892 1.00 0.00 C ATOM 0 H ILE A 17 -3.072 0.917 -10.412 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.121 -1.128 -10.467 1.00 0.00 H new ATOM 0 HB ILE A 17 -3.278 -0.376 -8.460 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.287 0.179 -8.530 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.525 1.334 -8.983 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.000 -1.670 -6.815 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.638 -2.699 -8.120 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.919 -2.241 -8.108 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.727 1.749 -6.710 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -2.441 1.269 -6.692 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.183 0.097 -6.233 1.00 0.00 H new ATOM 285 N LYS A 18 -4.270 -2.007 -10.763 1.00 0.00 N ATOM 286 CA LYS A 18 -5.164 -3.080 -11.170 1.00 0.00 C ATOM 287 C LYS A 18 -4.825 -3.555 -12.583 1.00 0.00 C ATOM 288 O LYS A 18 -5.152 -4.672 -12.967 1.00 0.00 O ATOM 289 CB LYS A 18 -6.618 -2.599 -11.095 1.00 0.00 C ATOM 290 CG LYS A 18 -7.647 -3.665 -11.439 1.00 0.00 C ATOM 291 CD LYS A 18 -9.066 -3.195 -11.150 1.00 0.00 C ATOM 292 CE LYS A 18 -9.458 -1.998 -12.004 1.00 0.00 C ATOM 293 NZ LYS A 18 -9.531 -2.337 -13.448 1.00 0.00 N ATOM 0 H LYS A 18 -4.727 -1.102 -10.653 1.00 0.00 H new ATOM 0 HA LYS A 18 -5.036 -3.924 -10.492 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.815 -2.231 -10.088 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.745 -1.755 -11.773 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.559 -3.929 -12.493 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.440 -4.569 -10.866 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.763 -4.013 -11.332 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.152 -2.932 -10.096 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.425 -1.619 -11.673 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.734 -1.197 -11.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.915 -1.527 -13.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.578 -2.560 -13.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.151 -3.161 -13.580 1.00 0.00 H new ATOM 307 N GLU A 19 -4.165 -2.704 -13.355 1.00 0.00 N ATOM 308 CA GLU A 19 -3.744 -3.070 -14.698 1.00 0.00 C ATOM 309 C GLU A 19 -2.393 -3.780 -14.672 1.00 0.00 C ATOM 310 O GLU A 19 -2.191 -4.767 -15.380 1.00 0.00 O ATOM 311 CB GLU A 19 -3.663 -1.834 -15.599 1.00 0.00 C ATOM 312 CG GLU A 19 -3.162 -2.145 -17.002 1.00 0.00 C ATOM 313 CD GLU A 19 -3.067 -0.919 -17.885 1.00 0.00 C ATOM 314 OE1 GLU A 19 -2.069 -0.176 -17.775 1.00 0.00 O ATOM 315 OE2 GLU A 19 -3.985 -0.703 -18.706 1.00 0.00 O ATOM 0 H GLU A 19 -3.910 -1.757 -13.074 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.490 -3.753 -15.103 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.650 -1.376 -15.666 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.002 -1.100 -15.139 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.180 -2.614 -16.935 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.830 -2.870 -17.467 1.00 0.00 H new ATOM 322 N ARG A 20 -1.472 -3.271 -13.853 1.00 0.00 N ATOM 323 CA ARG A 20 -0.116 -3.814 -13.785 1.00 0.00 C ATOM 324 C ARG A 20 -0.124 -5.268 -13.330 1.00 0.00 C ATOM 325 O ARG A 20 0.479 -6.129 -13.970 1.00 0.00 O ATOM 326 CB ARG A 20 0.763 -2.980 -12.846 1.00 0.00 C ATOM 327 CG ARG A 20 2.193 -3.496 -12.732 1.00 0.00 C ATOM 328 CD ARG A 20 2.869 -3.568 -14.094 1.00 0.00 C ATOM 329 NE ARG A 20 4.184 -4.205 -14.035 1.00 0.00 N ATOM 330 CZ ARG A 20 4.532 -5.254 -14.780 1.00 0.00 C ATOM 331 NH1 ARG A 20 3.637 -5.854 -15.561 1.00 0.00 N ATOM 332 NH2 ARG A 20 5.770 -5.719 -14.718 1.00 0.00 N ATOM 0 H ARG A 20 -1.641 -2.483 -13.227 1.00 0.00 H new ATOM 0 HA ARG A 20 0.302 -3.769 -14.791 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.784 -1.950 -13.201 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.310 -2.966 -11.855 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.766 -2.842 -12.074 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.189 -4.485 -12.274 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.232 -4.122 -14.783 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.975 -2.561 -14.497 1.00 0.00 H new ATOM 0 HE ARG A 20 4.874 -3.825 -13.387 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.677 -5.512 -15.593 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.911 -6.656 -16.128 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.451 -5.275 -14.103 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.042 -6.521 -15.286 1.00 0.00 H new ATOM 346 N TRP A 21 -0.798 -5.539 -12.223 1.00 0.00 N ATOM 347 CA TRP A 21 -0.862 -6.894 -11.700 1.00 0.00 C ATOM 348 C TRP A 21 -2.090 -7.624 -12.217 1.00 0.00 C ATOM 349 O TRP A 21 -2.013 -8.787 -12.614 1.00 0.00 O ATOM 350 CB TRP A 21 -0.826 -6.885 -10.172 1.00 0.00 C ATOM 351 CG TRP A 21 0.547 -6.622 -9.629 1.00 0.00 C ATOM 352 CD1 TRP A 21 1.570 -7.522 -9.538 1.00 0.00 C ATOM 353 CD2 TRP A 21 1.052 -5.388 -9.099 1.00 0.00 C ATOM 354 NE1 TRP A 21 2.678 -6.924 -8.994 1.00 0.00 N ATOM 355 CE2 TRP A 21 2.386 -5.617 -8.714 1.00 0.00 C ATOM 356 CE3 TRP A 21 0.512 -4.113 -8.915 1.00 0.00 C ATOM 357 CZ2 TRP A 21 3.184 -4.623 -8.157 1.00 0.00 C ATOM 358 CZ3 TRP A 21 1.307 -3.124 -8.358 1.00 0.00 C ATOM 359 CH2 TRP A 21 2.629 -3.386 -7.986 1.00 0.00 C ATOM 0 H TRP A 21 -1.304 -4.845 -11.674 1.00 0.00 H new ATOM 0 HA TRP A 21 0.015 -7.436 -12.055 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -1.512 -6.123 -9.801 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -1.183 -7.845 -9.798 1.00 0.00 H new ATOM 0 HD1 TRP A 21 1.515 -8.555 -9.849 1.00 0.00 H new ATOM 0 HE1 TRP A 21 3.575 -7.380 -8.825 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -0.508 -3.902 -9.202 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 4.206 -4.822 -7.870 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 0.899 -2.135 -8.209 1.00 0.00 H new ATOM 0 HH2 TRP A 21 3.224 -2.594 -7.555 1.00 0.00 H new ATOM 370 N GLY A 22 -3.213 -6.934 -12.232 1.00 0.00 N ATOM 371 CA GLY A 22 -4.430 -7.504 -12.773 1.00 0.00 C ATOM 372 C GLY A 22 -5.371 -8.017 -11.706 1.00 0.00 C ATOM 373 O GLY A 22 -6.550 -7.666 -11.692 1.00 0.00 O ATOM 0 H GLY A 22 -3.308 -5.982 -11.878 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.943 -6.750 -13.369 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.173 -8.322 -13.446 1.00 0.00 H new ATOM 377 N ASP A 23 -4.849 -8.830 -10.798 1.00 0.00 N ATOM 378 CA ASP A 23 -5.681 -9.500 -9.800 1.00 0.00 C ATOM 379 C ASP A 23 -5.975 -8.598 -8.608 1.00 0.00 C ATOM 380 O ASP A 23 -6.782 -8.941 -7.746 1.00 0.00 O ATOM 381 CB ASP A 23 -5.002 -10.783 -9.318 1.00 0.00 C ATOM 382 CG ASP A 23 -4.774 -11.778 -10.435 1.00 0.00 C ATOM 383 OD1 ASP A 23 -5.672 -12.601 -10.703 1.00 0.00 O ATOM 384 OD2 ASP A 23 -3.689 -11.747 -11.052 1.00 0.00 O ATOM 0 H ASP A 23 -3.854 -9.043 -10.729 1.00 0.00 H new ATOM 0 HA ASP A 23 -6.629 -9.745 -10.280 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -4.046 -10.533 -8.859 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.615 -11.245 -8.545 1.00 0.00 H new ATOM 389 N LEU A 24 -5.317 -7.450 -8.551 1.00 0.00 N ATOM 390 CA LEU A 24 -5.540 -6.514 -7.462 1.00 0.00 C ATOM 391 C LEU A 24 -6.815 -5.725 -7.689 1.00 0.00 C ATOM 392 O LEU A 24 -6.884 -4.872 -8.573 1.00 0.00 O ATOM 393 CB LEU A 24 -4.352 -5.568 -7.294 1.00 0.00 C ATOM 394 CG LEU A 24 -3.099 -6.210 -6.700 1.00 0.00 C ATOM 395 CD1 LEU A 24 -1.998 -5.180 -6.553 1.00 0.00 C ATOM 396 CD2 LEU A 24 -3.409 -6.844 -5.351 1.00 0.00 C ATOM 0 H LEU A 24 -4.630 -7.147 -9.241 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.645 -7.091 -6.543 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.101 -5.147 -8.268 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.655 -4.737 -6.656 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.760 -6.992 -7.380 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.112 -5.652 -6.129 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.755 -4.765 -7.531 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.334 -4.380 -5.893 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.504 -7.296 -4.945 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.773 -6.079 -4.665 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.173 -7.612 -5.477 1.00 0.00 H new ATOM 408 N THR A 25 -7.826 -6.028 -6.894 1.00 0.00 N ATOM 409 CA THR A 25 -9.104 -5.359 -6.994 1.00 0.00 C ATOM 410 C THR A 25 -8.988 -3.904 -6.556 1.00 0.00 C ATOM 411 O THR A 25 -8.531 -3.616 -5.451 1.00 0.00 O ATOM 412 CB THR A 25 -10.149 -6.090 -6.134 1.00 0.00 C ATOM 413 OG1 THR A 25 -9.520 -6.615 -4.954 1.00 0.00 O ATOM 414 CG2 THR A 25 -10.798 -7.224 -6.915 1.00 0.00 C ATOM 0 H THR A 25 -7.782 -6.741 -6.166 1.00 0.00 H new ATOM 0 HA THR A 25 -9.423 -5.378 -8.036 1.00 0.00 H new ATOM 0 HB THR A 25 -10.924 -5.377 -5.853 1.00 0.00 H new ATOM 0 HG1 THR A 25 -10.165 -6.624 -4.216 1.00 0.00 H new ATOM 0 HG21 THR A 25 -11.533 -7.725 -6.285 1.00 0.00 H new ATOM 0 HG22 THR A 25 -11.292 -6.821 -7.799 1.00 0.00 H new ATOM 0 HG23 THR A 25 -10.034 -7.939 -7.221 1.00 0.00 H new ATOM 422 N ASP A 26 -9.399 -2.987 -7.427 1.00 0.00 N ATOM 423 CA ASP A 26 -9.287 -1.556 -7.148 1.00 0.00 C ATOM 424 C ASP A 26 -10.166 -1.164 -5.966 1.00 0.00 C ATOM 425 O ASP A 26 -9.906 -0.167 -5.297 1.00 0.00 O ATOM 426 CB ASP A 26 -9.654 -0.722 -8.380 1.00 0.00 C ATOM 427 CG ASP A 26 -11.111 -0.851 -8.765 1.00 0.00 C ATOM 428 OD1 ASP A 26 -11.518 -1.943 -9.202 1.00 0.00 O ATOM 429 OD2 ASP A 26 -11.851 0.146 -8.650 1.00 0.00 O ATOM 0 H ASP A 26 -9.813 -3.208 -8.333 1.00 0.00 H new ATOM 0 HA ASP A 26 -8.248 -1.350 -6.893 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -9.427 0.326 -8.184 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -9.033 -1.031 -9.220 1.00 0.00 H new ATOM 434 N ASP A 27 -11.199 -1.964 -5.714 1.00 0.00 N ATOM 435 CA ASP A 27 -12.042 -1.794 -4.533 1.00 0.00 C ATOM 436 C ASP A 27 -11.197 -1.930 -3.276 1.00 0.00 C ATOM 437 O ASP A 27 -11.380 -1.204 -2.299 1.00 0.00 O ATOM 438 CB ASP A 27 -13.149 -2.854 -4.495 1.00 0.00 C ATOM 439 CG ASP A 27 -14.069 -2.803 -5.695 1.00 0.00 C ATOM 440 OD1 ASP A 27 -13.760 -3.459 -6.713 1.00 0.00 O ATOM 441 OD2 ASP A 27 -15.111 -2.122 -5.616 1.00 0.00 O ATOM 0 H ASP A 27 -11.474 -2.741 -6.315 1.00 0.00 H new ATOM 0 HA ASP A 27 -12.495 -0.804 -4.580 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.694 -3.843 -4.437 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -13.739 -2.721 -3.588 1.00 0.00 H new ATOM 446 N ASP A 28 -10.258 -2.864 -3.332 1.00 0.00 N ATOM 447 CA ASP A 28 -9.383 -3.166 -2.211 1.00 0.00 C ATOM 448 C ASP A 28 -8.165 -2.249 -2.220 1.00 0.00 C ATOM 449 O ASP A 28 -7.412 -2.184 -1.253 1.00 0.00 O ATOM 450 CB ASP A 28 -8.946 -4.637 -2.272 1.00 0.00 C ATOM 451 CG ASP A 28 -10.061 -5.595 -1.890 1.00 0.00 C ATOM 452 OD1 ASP A 28 -10.191 -5.915 -0.693 1.00 0.00 O ATOM 453 OD2 ASP A 28 -10.811 -6.033 -2.787 1.00 0.00 O ATOM 0 H ASP A 28 -10.082 -3.435 -4.159 1.00 0.00 H new ATOM 0 HA ASP A 28 -9.930 -2.997 -1.283 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -8.603 -4.869 -3.280 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -8.098 -4.788 -1.604 1.00 0.00 H new ATOM 458 N LEU A 29 -7.982 -1.541 -3.324 1.00 0.00 N ATOM 459 CA LEU A 29 -6.879 -0.603 -3.455 1.00 0.00 C ATOM 460 C LEU A 29 -7.284 0.778 -2.954 1.00 0.00 C ATOM 461 O LEU A 29 -6.449 1.548 -2.497 1.00 0.00 O ATOM 462 CB LEU A 29 -6.418 -0.528 -4.910 1.00 0.00 C ATOM 463 CG LEU A 29 -5.882 -1.842 -5.485 1.00 0.00 C ATOM 464 CD1 LEU A 29 -5.531 -1.678 -6.953 1.00 0.00 C ATOM 465 CD2 LEU A 29 -4.667 -2.312 -4.700 1.00 0.00 C ATOM 0 H LEU A 29 -8.585 -1.599 -4.144 1.00 0.00 H new ATOM 0 HA LEU A 29 -6.050 -0.959 -2.843 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -7.254 -0.194 -5.524 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.640 0.231 -4.991 1.00 0.00 H new ATOM 0 HG LEU A 29 -6.663 -2.597 -5.399 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -5.152 -2.622 -7.344 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.422 -1.386 -7.510 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.767 -0.908 -7.061 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.300 -3.247 -5.123 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -3.883 -1.556 -4.755 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.946 -2.470 -3.658 1.00 0.00 H new ATOM 477 N GLN A 30 -8.570 1.093 -3.053 1.00 0.00 N ATOM 478 CA GLN A 30 -9.091 2.340 -2.503 1.00 0.00 C ATOM 479 C GLN A 30 -9.006 2.307 -0.982 1.00 0.00 C ATOM 480 O GLN A 30 -9.875 1.742 -0.314 1.00 0.00 O ATOM 481 CB GLN A 30 -10.539 2.567 -2.943 1.00 0.00 C ATOM 482 CG GLN A 30 -10.702 2.769 -4.441 1.00 0.00 C ATOM 483 CD GLN A 30 -12.149 2.969 -4.848 1.00 0.00 C ATOM 484 OE1 GLN A 30 -12.861 2.010 -5.146 1.00 0.00 O ATOM 485 NE2 GLN A 30 -12.594 4.216 -4.870 1.00 0.00 N ATOM 0 H GLN A 30 -9.269 0.505 -3.507 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.487 3.165 -2.881 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -11.141 1.712 -2.634 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -10.934 3.440 -2.423 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -10.118 3.635 -4.753 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -10.297 1.905 -4.967 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -11.972 4.984 -4.616 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -13.558 4.409 -5.141 1.00 0.00 H new ATOM 494 N ALA A 31 -7.954 2.904 -0.442 1.00 0.00 N ATOM 495 CA ALA A 31 -7.671 2.803 0.981 1.00 0.00 C ATOM 496 C ALA A 31 -7.100 4.104 1.536 1.00 0.00 C ATOM 497 O ALA A 31 -7.182 5.153 0.898 1.00 0.00 O ATOM 498 CB ALA A 31 -6.704 1.660 1.232 1.00 0.00 C ATOM 0 H ALA A 31 -7.283 3.463 -0.968 1.00 0.00 H new ATOM 0 HA ALA A 31 -8.611 2.608 1.498 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.495 1.588 2.299 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -7.147 0.726 0.885 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.775 1.844 0.692 1.00 0.00 H new ATOM 504 N ALA A 32 -6.516 4.019 2.727 1.00 0.00 N ATOM 505 CA ALA A 32 -5.986 5.188 3.416 1.00 0.00 C ATOM 506 C ALA A 32 -4.646 5.642 2.837 1.00 0.00 C ATOM 507 O ALA A 32 -4.583 6.628 2.103 1.00 0.00 O ATOM 508 CB ALA A 32 -5.848 4.897 4.903 1.00 0.00 C ATOM 0 H ALA A 32 -6.398 3.144 3.238 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.693 6.004 3.269 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.451 5.776 5.411 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -6.825 4.649 5.317 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.169 4.057 5.048 1.00 0.00 H new ATOM 514 N ASP A 33 -3.577 4.932 3.174 1.00 0.00 N ATOM 515 CA ASP A 33 -2.236 5.317 2.740 1.00 0.00 C ATOM 516 C ASP A 33 -1.849 4.640 1.438 1.00 0.00 C ATOM 517 O ASP A 33 -2.336 3.554 1.122 1.00 0.00 O ATOM 518 CB ASP A 33 -1.202 4.982 3.811 1.00 0.00 C ATOM 519 CG ASP A 33 -1.145 6.018 4.909 1.00 0.00 C ATOM 520 OD1 ASP A 33 -0.617 7.123 4.659 1.00 0.00 O ATOM 521 OD2 ASP A 33 -1.620 5.735 6.028 1.00 0.00 O ATOM 0 H ASP A 33 -3.610 4.088 3.745 1.00 0.00 H new ATOM 0 HA ASP A 33 -2.253 6.395 2.576 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -1.436 4.010 4.246 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -0.219 4.895 3.347 1.00 0.00 H new ATOM 526 N GLY A 34 -0.944 5.278 0.703 1.00 0.00 N ATOM 527 CA GLY A 34 -0.531 4.759 -0.583 1.00 0.00 C ATOM 528 C GLY A 34 0.912 4.301 -0.598 1.00 0.00 C ATOM 529 O GLY A 34 1.459 3.999 -1.656 1.00 0.00 O ATOM 0 H GLY A 34 -0.489 6.148 0.979 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.175 3.923 -0.855 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.670 5.529 -1.342 1.00 0.00 H new ATOM 533 N HIS A 35 1.532 4.268 0.577 1.00 0.00 N ATOM 534 CA HIS A 35 2.907 3.785 0.707 1.00 0.00 C ATOM 535 C HIS A 35 3.051 2.375 0.133 1.00 0.00 C ATOM 536 O HIS A 35 2.126 1.563 0.223 1.00 0.00 O ATOM 537 CB HIS A 35 3.373 3.822 2.175 1.00 0.00 C ATOM 538 CG HIS A 35 2.576 2.961 3.119 1.00 0.00 C ATOM 539 ND1 HIS A 35 3.144 2.291 4.182 1.00 0.00 N ATOM 540 CD2 HIS A 35 1.251 2.685 3.173 1.00 0.00 C ATOM 541 CE1 HIS A 35 2.202 1.642 4.842 1.00 0.00 C ATOM 542 NE2 HIS A 35 1.045 1.866 4.251 1.00 0.00 N ATOM 0 H HIS A 35 1.107 4.569 1.454 1.00 0.00 H new ATOM 0 HA HIS A 35 3.547 4.454 0.131 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.417 3.510 2.217 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.334 4.853 2.527 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.495 3.045 2.491 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.354 1.030 5.719 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.144 1.491 4.548 1.00 0.00 H new ATOM 551 N ALA A 36 4.223 2.093 -0.435 1.00 0.00 N ATOM 552 CA ALA A 36 4.490 0.830 -1.126 1.00 0.00 C ATOM 553 C ALA A 36 4.167 -0.387 -0.258 1.00 0.00 C ATOM 554 O ALA A 36 3.752 -1.428 -0.767 1.00 0.00 O ATOM 555 CB ALA A 36 5.941 0.781 -1.580 1.00 0.00 C ATOM 0 H ALA A 36 5.016 2.734 -0.429 1.00 0.00 H new ATOM 0 HA ALA A 36 3.833 0.789 -1.995 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.130 -0.162 -2.093 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.138 1.610 -2.260 1.00 0.00 H new ATOM 0 HB3 ALA A 36 6.596 0.860 -0.713 1.00 0.00 H new ATOM 561 N GLU A 37 4.347 -0.242 1.050 1.00 0.00 N ATOM 562 CA GLU A 37 4.079 -1.326 1.991 1.00 0.00 C ATOM 563 C GLU A 37 2.618 -1.776 1.949 1.00 0.00 C ATOM 564 O GLU A 37 2.305 -2.907 2.322 1.00 0.00 O ATOM 565 CB GLU A 37 4.454 -0.899 3.409 1.00 0.00 C ATOM 566 CG GLU A 37 5.946 -0.712 3.614 1.00 0.00 C ATOM 567 CD GLU A 37 6.721 -2.000 3.434 1.00 0.00 C ATOM 568 OE1 GLU A 37 6.837 -2.767 4.410 1.00 0.00 O ATOM 569 OE2 GLU A 37 7.214 -2.253 2.319 1.00 0.00 O ATOM 0 H GLU A 37 4.679 0.619 1.485 1.00 0.00 H new ATOM 0 HA GLU A 37 4.693 -2.175 1.692 1.00 0.00 H new ATOM 0 HB2 GLU A 37 3.944 0.035 3.645 1.00 0.00 H new ATOM 0 HB3 GLU A 37 4.090 -1.648 4.113 1.00 0.00 H new ATOM 0 HG2 GLU A 37 6.316 0.033 2.909 1.00 0.00 H new ATOM 0 HG3 GLU A 37 6.126 -0.320 4.615 1.00 0.00 H new ATOM 576 N TYR A 38 1.723 -0.906 1.493 1.00 0.00 N ATOM 577 CA TYR A 38 0.317 -1.269 1.416 1.00 0.00 C ATOM 578 C TYR A 38 0.077 -2.167 0.210 1.00 0.00 C ATOM 579 O TYR A 38 -0.700 -3.121 0.281 1.00 0.00 O ATOM 580 CB TYR A 38 -0.590 -0.037 1.348 1.00 0.00 C ATOM 581 CG TYR A 38 -2.051 -0.383 1.547 1.00 0.00 C ATOM 582 CD1 TYR A 38 -2.858 -0.738 0.473 1.00 0.00 C ATOM 583 CD2 TYR A 38 -2.610 -0.391 2.819 1.00 0.00 C ATOM 584 CE1 TYR A 38 -4.181 -1.088 0.661 1.00 0.00 C ATOM 585 CE2 TYR A 38 -3.934 -0.733 3.013 1.00 0.00 C ATOM 586 CZ TYR A 38 -4.713 -1.086 1.933 1.00 0.00 C ATOM 587 OH TYR A 38 -6.028 -1.445 2.127 1.00 0.00 O ATOM 0 H TYR A 38 1.942 0.039 1.177 1.00 0.00 H new ATOM 0 HA TYR A 38 0.064 -1.810 2.328 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -0.282 0.680 2.110 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -0.463 0.451 0.382 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -2.444 -0.740 -0.525 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -2.000 -0.126 3.669 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -4.795 -1.362 -0.184 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -4.357 -0.724 4.007 1.00 0.00 H new ATOM 0 HH TYR A 38 -6.244 -1.392 3.081 1.00 0.00 H new ATOM 597 N LEU A 39 0.762 -1.871 -0.894 1.00 0.00 N ATOM 598 CA LEU A 39 0.673 -2.709 -2.083 1.00 0.00 C ATOM 599 C LEU A 39 1.114 -4.118 -1.740 1.00 0.00 C ATOM 600 O LEU A 39 0.469 -5.091 -2.124 1.00 0.00 O ATOM 601 CB LEU A 39 1.535 -2.173 -3.233 1.00 0.00 C ATOM 602 CG LEU A 39 1.023 -0.908 -3.923 1.00 0.00 C ATOM 603 CD1 LEU A 39 1.320 0.328 -3.089 1.00 0.00 C ATOM 604 CD2 LEU A 39 1.643 -0.780 -5.304 1.00 0.00 C ATOM 0 H LEU A 39 1.379 -1.064 -0.987 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.365 -2.703 -2.415 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.535 -1.973 -2.848 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.633 -2.958 -3.983 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.059 -0.989 -4.028 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.945 1.213 -3.603 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.832 0.238 -2.119 1.00 0.00 H new ATOM 0 HD13 LEU A 39 2.397 0.420 -2.946 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.272 0.124 -5.787 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.728 -0.723 -5.212 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.375 -1.649 -5.905 1.00 0.00 H new ATOM 616 N VAL A 40 2.204 -4.207 -0.983 1.00 0.00 N ATOM 617 CA VAL A 40 2.715 -5.484 -0.500 1.00 0.00 C ATOM 618 C VAL A 40 1.625 -6.249 0.247 1.00 0.00 C ATOM 619 O VAL A 40 1.414 -7.435 0.007 1.00 0.00 O ATOM 620 CB VAL A 40 3.931 -5.284 0.433 1.00 0.00 C ATOM 621 CG1 VAL A 40 4.441 -6.618 0.959 1.00 0.00 C ATOM 622 CG2 VAL A 40 5.039 -4.534 -0.288 1.00 0.00 C ATOM 0 H VAL A 40 2.755 -3.400 -0.689 1.00 0.00 H new ATOM 0 HA VAL A 40 3.032 -6.060 -1.369 1.00 0.00 H new ATOM 0 HB VAL A 40 3.608 -4.687 1.286 1.00 0.00 H new ATOM 0 HG11 VAL A 40 5.297 -6.448 1.613 1.00 0.00 H new ATOM 0 HG12 VAL A 40 3.649 -7.115 1.519 1.00 0.00 H new ATOM 0 HG13 VAL A 40 4.743 -7.248 0.122 1.00 0.00 H new ATOM 0 HG21 VAL A 40 5.887 -4.403 0.384 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.354 -5.103 -1.162 1.00 0.00 H new ATOM 0 HG23 VAL A 40 4.672 -3.558 -0.604 1.00 0.00 H new ATOM 632 N GLY A 41 0.919 -5.548 1.131 1.00 0.00 N ATOM 633 CA GLY A 41 -0.142 -6.168 1.905 1.00 0.00 C ATOM 634 C GLY A 41 -1.230 -6.770 1.032 1.00 0.00 C ATOM 635 O GLY A 41 -1.664 -7.901 1.263 1.00 0.00 O ATOM 0 H GLY A 41 1.064 -4.557 1.325 1.00 0.00 H new ATOM 0 HA2 GLY A 41 0.283 -6.947 2.538 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -0.584 -5.425 2.568 1.00 0.00 H new ATOM 639 N LYS A 42 -1.665 -6.028 0.021 1.00 0.00 N ATOM 640 CA LYS A 42 -2.699 -6.510 -0.889 1.00 0.00 C ATOM 641 C LYS A 42 -2.153 -7.568 -1.845 1.00 0.00 C ATOM 642 O LYS A 42 -2.884 -8.467 -2.267 1.00 0.00 O ATOM 643 CB LYS A 42 -3.322 -5.351 -1.668 1.00 0.00 C ATOM 644 CG LYS A 42 -4.346 -4.570 -0.860 1.00 0.00 C ATOM 645 CD LYS A 42 -5.519 -5.457 -0.458 1.00 0.00 C ATOM 646 CE LYS A 42 -6.562 -4.697 0.349 1.00 0.00 C ATOM 647 NZ LYS A 42 -6.039 -4.236 1.662 1.00 0.00 N ATOM 0 H LYS A 42 -1.319 -5.092 -0.190 1.00 0.00 H new ATOM 0 HA LYS A 42 -3.477 -6.977 -0.285 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -2.532 -4.674 -1.993 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -3.799 -5.741 -2.568 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -3.874 -4.160 0.032 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -4.709 -3.725 -1.446 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.984 -5.870 -1.353 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -5.152 -6.300 0.128 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -6.905 -3.836 -0.225 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -7.429 -5.337 0.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -6.626 -4.627 2.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -5.058 -4.561 1.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -6.066 -3.197 1.701 1.00 0.00 H new ATOM 661 N LEU A 43 -0.871 -7.467 -2.178 1.00 0.00 N ATOM 662 CA LEU A 43 -0.213 -8.482 -2.996 1.00 0.00 C ATOM 663 C LEU A 43 -0.169 -9.811 -2.252 1.00 0.00 C ATOM 664 O LEU A 43 -0.309 -10.873 -2.853 1.00 0.00 O ATOM 665 CB LEU A 43 1.202 -8.044 -3.383 1.00 0.00 C ATOM 666 CG LEU A 43 1.270 -6.898 -4.395 1.00 0.00 C ATOM 667 CD1 LEU A 43 2.704 -6.425 -4.578 1.00 0.00 C ATOM 668 CD2 LEU A 43 0.679 -7.335 -5.727 1.00 0.00 C ATOM 0 H LEU A 43 -0.267 -6.695 -1.896 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.791 -8.607 -3.911 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.733 -7.743 -2.480 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.733 -8.903 -3.793 1.00 0.00 H new ATOM 0 HG LEU A 43 0.683 -6.064 -4.010 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.729 -5.610 -5.302 1.00 0.00 H new ATOM 0 HD12 LEU A 43 3.096 -6.075 -3.623 1.00 0.00 H new ATOM 0 HD13 LEU A 43 3.316 -7.251 -4.941 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.734 -6.510 -6.437 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.242 -8.185 -6.113 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.363 -7.624 -5.586 1.00 0.00 H new ATOM 680 N GLN A 44 0.013 -9.743 -0.939 1.00 0.00 N ATOM 681 CA GLN A 44 -0.033 -10.930 -0.093 1.00 0.00 C ATOM 682 C GLN A 44 -1.469 -11.432 0.020 1.00 0.00 C ATOM 683 O GLN A 44 -1.720 -12.636 0.070 1.00 0.00 O ATOM 684 CB GLN A 44 0.514 -10.617 1.302 1.00 0.00 C ATOM 685 CG GLN A 44 1.939 -10.086 1.298 1.00 0.00 C ATOM 686 CD GLN A 44 2.925 -11.066 0.705 1.00 0.00 C ATOM 687 OE1 GLN A 44 3.147 -11.087 -0.506 1.00 0.00 O ATOM 688 NE2 GLN A 44 3.537 -11.873 1.554 1.00 0.00 N ATOM 0 H GLN A 44 0.195 -8.875 -0.435 1.00 0.00 H new ATOM 0 HA GLN A 44 0.587 -11.703 -0.548 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -0.135 -9.884 1.781 1.00 0.00 H new ATOM 0 HB3 GLN A 44 0.475 -11.522 1.909 1.00 0.00 H new ATOM 0 HG2 GLN A 44 1.974 -9.155 0.732 1.00 0.00 H new ATOM 0 HG3 GLN A 44 2.237 -9.850 2.319 1.00 0.00 H new ATOM 0 HE21 GLN A 44 3.323 -11.822 2.550 1.00 0.00 H new ATOM 0 HE22 GLN A 44 4.223 -12.546 1.213 1.00 0.00 H new ATOM 697 N GLU A 45 -2.403 -10.488 0.040 1.00 0.00 N ATOM 698 CA GLU A 45 -3.819 -10.797 0.180 1.00 0.00 C ATOM 699 C GLU A 45 -4.338 -11.539 -1.049 1.00 0.00 C ATOM 700 O GLU A 45 -5.157 -12.447 -0.941 1.00 0.00 O ATOM 701 CB GLU A 45 -4.619 -9.506 0.367 1.00 0.00 C ATOM 702 CG GLU A 45 -5.824 -9.664 1.272 1.00 0.00 C ATOM 703 CD GLU A 45 -5.442 -9.692 2.737 1.00 0.00 C ATOM 704 OE1 GLU A 45 -4.759 -10.645 3.167 1.00 0.00 O ATOM 705 OE2 GLU A 45 -5.806 -8.744 3.462 1.00 0.00 O ATOM 0 H GLU A 45 -2.200 -9.492 -0.040 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.942 -11.436 1.054 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.964 -8.739 0.779 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.952 -9.150 -0.608 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -6.519 -8.843 1.095 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -6.348 -10.585 1.018 1.00 0.00 H new ATOM 712 N ARG A 46 -3.875 -11.125 -2.220 1.00 0.00 N ATOM 713 CA ARG A 46 -4.281 -11.753 -3.473 1.00 0.00 C ATOM 714 C ARG A 46 -3.386 -12.939 -3.808 1.00 0.00 C ATOM 715 O ARG A 46 -3.853 -14.071 -3.922 1.00 0.00 O ATOM 716 CB ARG A 46 -4.235 -10.744 -4.624 1.00 0.00 C ATOM 717 CG ARG A 46 -5.577 -10.110 -4.971 1.00 0.00 C ATOM 718 CD ARG A 46 -6.105 -9.205 -3.866 1.00 0.00 C ATOM 719 NE ARG A 46 -6.746 -9.952 -2.785 1.00 0.00 N ATOM 720 CZ ARG A 46 -8.012 -9.764 -2.412 1.00 0.00 C ATOM 721 NH1 ARG A 46 -8.782 -8.906 -3.069 1.00 0.00 N ATOM 722 NH2 ARG A 46 -8.520 -10.449 -1.397 1.00 0.00 N ATOM 0 H ARG A 46 -3.216 -10.355 -2.330 1.00 0.00 H new ATOM 0 HA ARG A 46 -5.304 -12.108 -3.344 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -3.531 -9.953 -4.367 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -3.844 -11.243 -5.511 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -5.474 -9.532 -5.890 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -6.305 -10.897 -5.169 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -5.282 -8.618 -3.458 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.821 -8.500 -4.290 1.00 0.00 H new ATOM 0 HE ARG A 46 -6.196 -10.654 -2.290 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -8.406 -8.387 -3.863 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -9.750 -8.765 -2.780 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -7.942 -11.124 -0.897 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -9.489 -10.301 -1.116 1.00 0.00 H new ATOM 736 N TYR A 47 -2.098 -12.672 -3.957 1.00 0.00 N ATOM 737 CA TYR A 47 -1.153 -13.690 -4.382 1.00 0.00 C ATOM 738 C TYR A 47 -0.539 -14.396 -3.184 1.00 0.00 C ATOM 739 O TYR A 47 -0.856 -15.551 -2.895 1.00 0.00 O ATOM 740 CB TYR A 47 -0.036 -13.069 -5.224 1.00 0.00 C ATOM 741 CG TYR A 47 -0.511 -12.352 -6.467 1.00 0.00 C ATOM 742 CD1 TYR A 47 -0.648 -13.030 -7.670 1.00 0.00 C ATOM 743 CD2 TYR A 47 -0.805 -10.993 -6.440 1.00 0.00 C ATOM 744 CE1 TYR A 47 -1.068 -12.377 -8.810 1.00 0.00 C ATOM 745 CE2 TYR A 47 -1.225 -10.334 -7.578 1.00 0.00 C ATOM 746 CZ TYR A 47 -1.354 -11.030 -8.760 1.00 0.00 C ATOM 747 OH TYR A 47 -1.772 -10.379 -9.898 1.00 0.00 O ATOM 0 H TYR A 47 -1.683 -11.755 -3.789 1.00 0.00 H new ATOM 0 HA TYR A 47 -1.700 -14.417 -4.983 1.00 0.00 H new ATOM 0 HB2 TYR A 47 0.520 -12.365 -4.604 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.660 -13.855 -5.517 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -0.422 -14.085 -7.714 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -0.703 -10.445 -5.515 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.172 -12.919 -9.738 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.451 -9.279 -7.542 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.476 -10.902 -10.334 1.00 0.00 H new ATOM 757 N GLY A 48 0.322 -13.684 -2.477 1.00 0.00 N ATOM 758 CA GLY A 48 1.081 -14.286 -1.404 1.00 0.00 C ATOM 759 C GLY A 48 2.509 -14.553 -1.825 1.00 0.00 C ATOM 760 O GLY A 48 2.880 -15.693 -2.114 1.00 0.00 O ATOM 0 H GLY A 48 0.510 -12.693 -2.629 1.00 0.00 H new ATOM 0 HA2 GLY A 48 1.073 -13.627 -0.535 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.608 -15.220 -1.100 1.00 0.00 H new ATOM 764 N TRP A 49 3.303 -13.498 -1.886 1.00 0.00 N ATOM 765 CA TRP A 49 4.700 -13.607 -2.278 1.00 0.00 C ATOM 766 C TRP A 49 5.601 -13.445 -1.064 1.00 0.00 C ATOM 767 O TRP A 49 5.139 -13.478 0.077 1.00 0.00 O ATOM 768 CB TRP A 49 5.063 -12.542 -3.316 1.00 0.00 C ATOM 769 CG TRP A 49 4.361 -12.690 -4.631 1.00 0.00 C ATOM 770 CD1 TRP A 49 4.023 -13.854 -5.257 1.00 0.00 C ATOM 771 CD2 TRP A 49 3.942 -11.631 -5.497 1.00 0.00 C ATOM 772 NE1 TRP A 49 3.404 -13.579 -6.453 1.00 0.00 N ATOM 773 CE2 TRP A 49 3.345 -12.223 -6.622 1.00 0.00 C ATOM 774 CE3 TRP A 49 4.011 -10.237 -5.423 1.00 0.00 C ATOM 775 CZ2 TRP A 49 2.817 -11.470 -7.668 1.00 0.00 C ATOM 776 CZ3 TRP A 49 3.491 -9.491 -6.464 1.00 0.00 C ATOM 777 CH2 TRP A 49 2.900 -10.108 -7.572 1.00 0.00 C ATOM 0 H TRP A 49 3.002 -12.548 -1.667 1.00 0.00 H new ATOM 0 HA TRP A 49 4.847 -14.594 -2.717 1.00 0.00 H new ATOM 0 HB2 TRP A 49 4.833 -11.559 -2.905 1.00 0.00 H new ATOM 0 HB3 TRP A 49 6.139 -12.572 -3.488 1.00 0.00 H new ATOM 0 HD1 TRP A 49 4.213 -14.844 -4.870 1.00 0.00 H new ATOM 0 HE1 TRP A 49 3.046 -14.274 -7.109 1.00 0.00 H new ATOM 0 HE3 TRP A 49 4.462 -9.752 -4.569 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 2.359 -11.944 -8.523 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 3.542 -8.413 -6.421 1.00 0.00 H new ATOM 0 HH2 TRP A 49 2.501 -9.496 -8.368 1.00 0.00 H new ATOM 788 N SER A 50 6.888 -13.295 -1.310 1.00 0.00 N ATOM 789 CA SER A 50 7.817 -12.939 -0.261 1.00 0.00 C ATOM 790 C SER A 50 7.738 -11.432 -0.032 1.00 0.00 C ATOM 791 O SER A 50 7.436 -10.686 -0.968 1.00 0.00 O ATOM 792 CB SER A 50 9.234 -13.336 -0.672 1.00 0.00 C ATOM 793 OG SER A 50 9.238 -14.587 -1.338 1.00 0.00 O ATOM 0 H SER A 50 7.312 -13.415 -2.230 1.00 0.00 H new ATOM 0 HA SER A 50 7.563 -13.464 0.660 1.00 0.00 H new ATOM 0 HB2 SER A 50 9.655 -12.571 -1.325 1.00 0.00 H new ATOM 0 HB3 SER A 50 9.871 -13.388 0.211 1.00 0.00 H new ATOM 0 HG SER A 50 10.155 -14.819 -1.593 1.00 0.00 H new ATOM 799 N LYS A 51 7.995 -10.990 1.196 1.00 0.00 N ATOM 800 CA LYS A 51 7.944 -9.568 1.537 1.00 0.00 C ATOM 801 C LYS A 51 8.771 -8.742 0.554 1.00 0.00 C ATOM 802 O LYS A 51 8.278 -7.771 -0.021 1.00 0.00 O ATOM 803 CB LYS A 51 8.453 -9.351 2.967 1.00 0.00 C ATOM 804 CG LYS A 51 8.441 -7.898 3.426 1.00 0.00 C ATOM 805 CD LYS A 51 7.034 -7.324 3.444 1.00 0.00 C ATOM 806 CE LYS A 51 7.003 -5.927 4.044 1.00 0.00 C ATOM 807 NZ LYS A 51 7.853 -4.967 3.290 1.00 0.00 N ATOM 0 H LYS A 51 8.242 -11.598 1.976 1.00 0.00 H new ATOM 0 HA LYS A 51 6.907 -9.238 1.473 1.00 0.00 H new ATOM 0 HB2 LYS A 51 7.842 -9.940 3.651 1.00 0.00 H new ATOM 0 HB3 LYS A 51 9.471 -9.734 3.039 1.00 0.00 H new ATOM 0 HG2 LYS A 51 8.875 -7.828 4.423 1.00 0.00 H new ATOM 0 HG3 LYS A 51 9.068 -7.302 2.763 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.641 -7.292 2.428 1.00 0.00 H new ATOM 0 HD3 LYS A 51 6.380 -7.981 4.018 1.00 0.00 H new ATOM 0 HE2 LYS A 51 5.975 -5.564 4.059 1.00 0.00 H new ATOM 0 HE3 LYS A 51 7.341 -5.972 5.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 7.908 -4.068 3.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 8.809 -5.362 3.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 7.438 -4.799 2.352 1.00 0.00 H new ATOM 821 N GLU A 52 10.014 -9.156 0.344 1.00 0.00 N ATOM 822 CA GLU A 52 10.918 -8.441 -0.542 1.00 0.00 C ATOM 823 C GLU A 52 10.478 -8.579 -1.999 1.00 0.00 C ATOM 824 O GLU A 52 10.601 -7.638 -2.780 1.00 0.00 O ATOM 825 CB GLU A 52 12.345 -8.960 -0.359 1.00 0.00 C ATOM 826 CG GLU A 52 13.398 -8.124 -1.060 1.00 0.00 C ATOM 827 CD GLU A 52 14.803 -8.520 -0.664 1.00 0.00 C ATOM 828 OE1 GLU A 52 15.283 -8.042 0.385 1.00 0.00 O ATOM 829 OE2 GLU A 52 15.433 -9.307 -1.398 1.00 0.00 O ATOM 0 H GLU A 52 10.418 -9.986 0.778 1.00 0.00 H new ATOM 0 HA GLU A 52 10.891 -7.382 -0.284 1.00 0.00 H new ATOM 0 HB2 GLU A 52 12.574 -8.996 0.706 1.00 0.00 H new ATOM 0 HB3 GLU A 52 12.400 -9.983 -0.732 1.00 0.00 H new ATOM 0 HG2 GLU A 52 13.284 -8.230 -2.139 1.00 0.00 H new ATOM 0 HG3 GLU A 52 13.239 -7.072 -0.824 1.00 0.00 H new ATOM 836 N ARG A 53 9.942 -9.745 -2.353 1.00 0.00 N ATOM 837 CA ARG A 53 9.509 -9.997 -3.727 1.00 0.00 C ATOM 838 C ARG A 53 8.378 -9.045 -4.105 1.00 0.00 C ATOM 839 O ARG A 53 8.359 -8.496 -5.207 1.00 0.00 O ATOM 840 CB ARG A 53 9.067 -11.458 -3.901 1.00 0.00 C ATOM 841 CG ARG A 53 8.885 -11.885 -5.356 1.00 0.00 C ATOM 842 CD ARG A 53 7.504 -11.545 -5.894 1.00 0.00 C ATOM 843 NE ARG A 53 7.475 -11.538 -7.356 1.00 0.00 N ATOM 844 CZ ARG A 53 7.252 -12.607 -8.122 1.00 0.00 C ATOM 845 NH1 ARG A 53 7.050 -13.804 -7.575 1.00 0.00 N ATOM 846 NH2 ARG A 53 7.239 -12.471 -9.442 1.00 0.00 N ATOM 0 H ARG A 53 9.797 -10.526 -1.713 1.00 0.00 H new ATOM 0 HA ARG A 53 10.353 -9.819 -4.393 1.00 0.00 H new ATOM 0 HB2 ARG A 53 9.806 -12.108 -3.432 1.00 0.00 H new ATOM 0 HB3 ARG A 53 8.127 -11.608 -3.369 1.00 0.00 H new ATOM 0 HG2 ARG A 53 9.641 -11.398 -5.972 1.00 0.00 H new ATOM 0 HG3 ARG A 53 9.050 -12.959 -5.439 1.00 0.00 H new ATOM 0 HD2 ARG A 53 6.780 -12.269 -5.520 1.00 0.00 H new ATOM 0 HD3 ARG A 53 7.199 -10.568 -5.520 1.00 0.00 H new ATOM 0 HE ARG A 53 7.638 -10.647 -7.826 1.00 0.00 H new ATOM 0 HH11 ARG A 53 7.065 -13.910 -6.561 1.00 0.00 H new ATOM 0 HH12 ARG A 53 6.880 -14.615 -8.170 1.00 0.00 H new ATOM 0 HH21 ARG A 53 7.399 -11.555 -9.862 1.00 0.00 H new ATOM 0 HH22 ARG A 53 7.069 -13.282 -10.037 1.00 0.00 H new ATOM 860 N ALA A 54 7.446 -8.845 -3.181 1.00 0.00 N ATOM 861 CA ALA A 54 6.345 -7.919 -3.399 1.00 0.00 C ATOM 862 C ALA A 54 6.873 -6.501 -3.575 1.00 0.00 C ATOM 863 O ALA A 54 6.419 -5.762 -4.450 1.00 0.00 O ATOM 864 CB ALA A 54 5.359 -7.989 -2.244 1.00 0.00 C ATOM 0 H ALA A 54 7.432 -9.312 -2.274 1.00 0.00 H new ATOM 0 HA ALA A 54 5.822 -8.205 -4.312 1.00 0.00 H new ATOM 0 HB1 ALA A 54 4.541 -7.291 -2.421 1.00 0.00 H new ATOM 0 HB2 ALA A 54 4.962 -9.001 -2.166 1.00 0.00 H new ATOM 0 HB3 ALA A 54 5.866 -7.725 -1.316 1.00 0.00 H new ATOM 870 N GLU A 55 7.853 -6.139 -2.751 1.00 0.00 N ATOM 871 CA GLU A 55 8.498 -4.834 -2.841 1.00 0.00 C ATOM 872 C GLU A 55 9.154 -4.644 -4.205 1.00 0.00 C ATOM 873 O GLU A 55 9.016 -3.590 -4.827 1.00 0.00 O ATOM 874 CB GLU A 55 9.547 -4.687 -1.739 1.00 0.00 C ATOM 875 CG GLU A 55 8.958 -4.679 -0.338 1.00 0.00 C ATOM 876 CD GLU A 55 10.021 -4.633 0.737 1.00 0.00 C ATOM 877 OE1 GLU A 55 10.889 -3.738 0.677 1.00 0.00 O ATOM 878 OE2 GLU A 55 9.995 -5.491 1.642 1.00 0.00 O ATOM 0 H GLU A 55 8.219 -6.736 -2.009 1.00 0.00 H new ATOM 0 HA GLU A 55 7.732 -4.068 -2.714 1.00 0.00 H new ATOM 0 HB2 GLU A 55 10.263 -5.505 -1.819 1.00 0.00 H new ATOM 0 HB3 GLU A 55 10.101 -3.762 -1.897 1.00 0.00 H new ATOM 0 HG2 GLU A 55 8.299 -3.818 -0.229 1.00 0.00 H new ATOM 0 HG3 GLU A 55 8.345 -5.569 -0.200 1.00 0.00 H new ATOM 885 N GLN A 56 9.861 -5.675 -4.661 1.00 0.00 N ATOM 886 CA GLN A 56 10.516 -5.653 -5.968 1.00 0.00 C ATOM 887 C GLN A 56 9.502 -5.411 -7.084 1.00 0.00 C ATOM 888 O GLN A 56 9.786 -4.714 -8.056 1.00 0.00 O ATOM 889 CB GLN A 56 11.244 -6.973 -6.228 1.00 0.00 C ATOM 890 CG GLN A 56 12.373 -7.263 -5.251 1.00 0.00 C ATOM 891 CD GLN A 56 13.005 -8.623 -5.475 1.00 0.00 C ATOM 892 OE1 GLN A 56 13.481 -9.263 -4.537 1.00 0.00 O ATOM 893 NE2 GLN A 56 13.027 -9.073 -6.719 1.00 0.00 N ATOM 0 H GLN A 56 9.996 -6.542 -4.141 1.00 0.00 H new ATOM 0 HA GLN A 56 11.238 -4.836 -5.960 1.00 0.00 H new ATOM 0 HB2 GLN A 56 10.522 -7.788 -6.184 1.00 0.00 H new ATOM 0 HB3 GLN A 56 11.648 -6.959 -7.240 1.00 0.00 H new ATOM 0 HG2 GLN A 56 13.137 -6.492 -5.346 1.00 0.00 H new ATOM 0 HG3 GLN A 56 11.990 -7.208 -4.232 1.00 0.00 H new ATOM 0 HE21 GLN A 56 12.623 -8.514 -7.471 1.00 0.00 H new ATOM 0 HE22 GLN A 56 13.448 -9.978 -6.926 1.00 0.00 H new ATOM 902 N GLU A 57 8.321 -5.993 -6.938 1.00 0.00 N ATOM 903 CA GLU A 57 7.271 -5.852 -7.936 1.00 0.00 C ATOM 904 C GLU A 57 6.674 -4.443 -7.915 1.00 0.00 C ATOM 905 O GLU A 57 6.322 -3.893 -8.959 1.00 0.00 O ATOM 906 CB GLU A 57 6.192 -6.912 -7.709 1.00 0.00 C ATOM 907 CG GLU A 57 6.051 -7.890 -8.867 1.00 0.00 C ATOM 908 CD GLU A 57 7.384 -8.402 -9.379 1.00 0.00 C ATOM 909 OE1 GLU A 57 7.967 -7.762 -10.279 1.00 0.00 O ATOM 910 OE2 GLU A 57 7.849 -9.454 -8.897 1.00 0.00 O ATOM 0 H GLU A 57 8.065 -6.569 -6.136 1.00 0.00 H new ATOM 0 HA GLU A 57 7.707 -6.004 -8.923 1.00 0.00 H new ATOM 0 HB2 GLU A 57 6.425 -7.468 -6.800 1.00 0.00 H new ATOM 0 HB3 GLU A 57 5.235 -6.416 -7.543 1.00 0.00 H new ATOM 0 HG2 GLU A 57 5.442 -8.736 -8.548 1.00 0.00 H new ATOM 0 HG3 GLU A 57 5.518 -7.403 -9.683 1.00 0.00 H new ATOM 917 N VAL A 58 6.571 -3.855 -6.727 1.00 0.00 N ATOM 918 CA VAL A 58 6.137 -2.466 -6.604 1.00 0.00 C ATOM 919 C VAL A 58 7.208 -1.541 -7.183 1.00 0.00 C ATOM 920 O VAL A 58 6.909 -0.523 -7.814 1.00 0.00 O ATOM 921 CB VAL A 58 5.863 -2.078 -5.133 1.00 0.00 C ATOM 922 CG1 VAL A 58 5.397 -0.633 -5.029 1.00 0.00 C ATOM 923 CG2 VAL A 58 4.842 -3.018 -4.510 1.00 0.00 C ATOM 0 H VAL A 58 6.780 -4.314 -5.841 1.00 0.00 H new ATOM 0 HA VAL A 58 5.205 -2.358 -7.159 1.00 0.00 H new ATOM 0 HB VAL A 58 6.797 -2.172 -4.580 1.00 0.00 H new ATOM 0 HG11 VAL A 58 5.211 -0.385 -3.984 1.00 0.00 H new ATOM 0 HG12 VAL A 58 6.167 0.027 -5.427 1.00 0.00 H new ATOM 0 HG13 VAL A 58 4.478 -0.505 -5.601 1.00 0.00 H new ATOM 0 HG21 VAL A 58 4.664 -2.727 -3.475 1.00 0.00 H new ATOM 0 HG22 VAL A 58 3.908 -2.962 -5.069 1.00 0.00 H new ATOM 0 HG23 VAL A 58 5.222 -4.039 -4.540 1.00 0.00 H new ATOM 933 N ARG A 59 8.459 -1.926 -6.969 1.00 0.00 N ATOM 934 CA ARG A 59 9.607 -1.210 -7.508 1.00 0.00 C ATOM 935 C ARG A 59 9.592 -1.284 -9.034 1.00 0.00 C ATOM 936 O ARG A 59 9.922 -0.320 -9.724 1.00 0.00 O ATOM 937 CB ARG A 59 10.884 -1.834 -6.947 1.00 0.00 C ATOM 938 CG ARG A 59 12.137 -1.002 -7.134 1.00 0.00 C ATOM 939 CD ARG A 59 13.302 -1.644 -6.401 1.00 0.00 C ATOM 940 NE ARG A 59 14.498 -0.811 -6.409 1.00 0.00 N ATOM 941 CZ ARG A 59 15.042 -0.296 -5.308 1.00 0.00 C ATOM 942 NH1 ARG A 59 14.448 -0.467 -4.131 1.00 0.00 N ATOM 943 NH2 ARG A 59 16.170 0.396 -5.382 1.00 0.00 N ATOM 0 H ARG A 59 8.707 -2.746 -6.415 1.00 0.00 H new ATOM 0 HA ARG A 59 9.565 -0.160 -7.218 1.00 0.00 H new ATOM 0 HB2 ARG A 59 10.743 -2.018 -5.882 1.00 0.00 H new ATOM 0 HB3 ARG A 59 11.035 -2.804 -7.421 1.00 0.00 H new ATOM 0 HG2 ARG A 59 12.369 -0.913 -8.195 1.00 0.00 H new ATOM 0 HG3 ARG A 59 11.972 0.008 -6.758 1.00 0.00 H new ATOM 0 HD2 ARG A 59 13.011 -1.845 -5.370 1.00 0.00 H new ATOM 0 HD3 ARG A 59 13.530 -2.605 -6.861 1.00 0.00 H new ATOM 0 HE ARG A 59 14.942 -0.612 -7.306 1.00 0.00 H new ATOM 0 HH11 ARG A 59 13.576 -0.993 -4.071 1.00 0.00 H new ATOM 0 HH12 ARG A 59 14.864 -0.073 -3.288 1.00 0.00 H new ATOM 0 HH21 ARG A 59 16.624 0.536 -6.284 1.00 0.00 H new ATOM 0 HH22 ARG A 59 16.584 0.789 -4.536 1.00 0.00 H new ATOM 957 N ASP A 60 9.186 -2.444 -9.540 1.00 0.00 N ATOM 958 CA ASP A 60 9.009 -2.664 -10.974 1.00 0.00 C ATOM 959 C ASP A 60 7.999 -1.674 -11.540 1.00 0.00 C ATOM 960 O ASP A 60 8.239 -1.035 -12.564 1.00 0.00 O ATOM 961 CB ASP A 60 8.526 -4.100 -11.219 1.00 0.00 C ATOM 962 CG ASP A 60 8.321 -4.422 -12.687 1.00 0.00 C ATOM 963 OD1 ASP A 60 7.232 -4.135 -13.225 1.00 0.00 O ATOM 964 OD2 ASP A 60 9.252 -4.976 -13.311 1.00 0.00 O ATOM 0 H ASP A 60 8.970 -3.260 -8.968 1.00 0.00 H new ATOM 0 HA ASP A 60 9.965 -2.513 -11.476 1.00 0.00 H new ATOM 0 HB2 ASP A 60 9.252 -4.797 -10.799 1.00 0.00 H new ATOM 0 HB3 ASP A 60 7.588 -4.257 -10.685 1.00 0.00 H new ATOM 969 N PHE A 61 6.880 -1.536 -10.841 1.00 0.00 N ATOM 970 CA PHE A 61 5.827 -0.610 -11.235 1.00 0.00 C ATOM 971 C PHE A 61 6.334 0.831 -11.234 1.00 0.00 C ATOM 972 O PHE A 61 5.885 1.655 -12.025 1.00 0.00 O ATOM 973 CB PHE A 61 4.629 -0.760 -10.291 1.00 0.00 C ATOM 974 CG PHE A 61 3.481 0.162 -10.598 1.00 0.00 C ATOM 975 CD1 PHE A 61 2.741 0.010 -11.760 1.00 0.00 C ATOM 976 CD2 PHE A 61 3.138 1.178 -9.718 1.00 0.00 C ATOM 977 CE1 PHE A 61 1.683 0.854 -12.038 1.00 0.00 C ATOM 978 CE2 PHE A 61 2.083 2.025 -9.992 1.00 0.00 C ATOM 979 CZ PHE A 61 1.354 1.864 -11.154 1.00 0.00 C ATOM 0 H PHE A 61 6.677 -2.060 -9.990 1.00 0.00 H new ATOM 0 HA PHE A 61 5.514 -0.850 -12.251 1.00 0.00 H new ATOM 0 HB2 PHE A 61 4.274 -1.790 -10.334 1.00 0.00 H new ATOM 0 HB3 PHE A 61 4.962 -0.579 -9.269 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.994 -0.777 -12.456 1.00 0.00 H new ATOM 0 HD2 PHE A 61 3.703 1.308 -8.807 1.00 0.00 H new ATOM 0 HE1 PHE A 61 1.113 0.724 -12.946 1.00 0.00 H new ATOM 0 HE2 PHE A 61 1.828 2.813 -9.299 1.00 0.00 H new ATOM 0 HZ PHE A 61 0.529 2.526 -11.371 1.00 0.00 H new ATOM 989 N SER A 62 7.289 1.122 -10.359 1.00 0.00 N ATOM 990 CA SER A 62 7.841 2.467 -10.246 1.00 0.00 C ATOM 991 C SER A 62 8.761 2.791 -11.428 1.00 0.00 C ATOM 992 O SER A 62 8.942 3.957 -11.784 1.00 0.00 O ATOM 993 CB SER A 62 8.609 2.611 -8.930 1.00 0.00 C ATOM 994 OG SER A 62 7.762 2.386 -7.814 1.00 0.00 O ATOM 0 H SER A 62 7.698 0.444 -9.716 1.00 0.00 H new ATOM 0 HA SER A 62 7.012 3.174 -10.259 1.00 0.00 H new ATOM 0 HB2 SER A 62 9.437 1.903 -8.910 1.00 0.00 H new ATOM 0 HB3 SER A 62 9.042 3.609 -8.866 1.00 0.00 H new ATOM 0 HG SER A 62 7.477 1.448 -7.803 1.00 0.00 H new ATOM 1000 N ASP A 63 9.334 1.755 -12.035 1.00 0.00 N ATOM 1001 CA ASP A 63 10.250 1.931 -13.164 1.00 0.00 C ATOM 1002 C ASP A 63 9.494 2.355 -14.419 1.00 0.00 C ATOM 1003 O ASP A 63 10.000 3.121 -15.238 1.00 0.00 O ATOM 1004 CB ASP A 63 11.026 0.633 -13.425 1.00 0.00 C ATOM 1005 CG ASP A 63 11.860 0.679 -14.695 1.00 0.00 C ATOM 1006 OD1 ASP A 63 12.744 1.553 -14.809 1.00 0.00 O ATOM 1007 OD2 ASP A 63 11.648 -0.180 -15.580 1.00 0.00 O ATOM 0 H ASP A 63 9.182 0.783 -11.765 1.00 0.00 H new ATOM 0 HA ASP A 63 10.957 2.721 -12.909 1.00 0.00 H new ATOM 0 HB2 ASP A 63 11.679 0.431 -12.576 1.00 0.00 H new ATOM 0 HB3 ASP A 63 10.322 -0.197 -13.490 1.00 0.00 H new ATOM 1012 N ARG A 64 8.270 1.875 -14.547 1.00 0.00 N ATOM 1013 CA ARG A 64 7.456 2.155 -15.721 1.00 0.00 C ATOM 1014 C ARG A 64 6.113 2.760 -15.331 1.00 0.00 C ATOM 1015 O ARG A 64 5.087 2.485 -15.955 1.00 0.00 O ATOM 1016 CB ARG A 64 7.257 0.875 -16.528 1.00 0.00 C ATOM 1017 CG ARG A 64 8.372 0.603 -17.525 1.00 0.00 C ATOM 1018 CD ARG A 64 8.610 -0.884 -17.699 1.00 0.00 C ATOM 1019 NE ARG A 64 9.392 -1.436 -16.593 1.00 0.00 N ATOM 1020 CZ ARG A 64 8.979 -2.414 -15.791 1.00 0.00 C ATOM 1021 NH1 ARG A 64 7.738 -2.884 -15.874 1.00 0.00 N ATOM 1022 NH2 ARG A 64 9.802 -2.901 -14.877 1.00 0.00 N ATOM 0 H ARG A 64 7.814 1.286 -13.850 1.00 0.00 H new ATOM 0 HA ARG A 64 7.979 2.887 -16.337 1.00 0.00 H new ATOM 0 HB2 ARG A 64 7.181 0.031 -15.842 1.00 0.00 H new ATOM 0 HB3 ARG A 64 6.310 0.937 -17.063 1.00 0.00 H new ATOM 0 HG2 ARG A 64 8.117 1.047 -18.487 1.00 0.00 H new ATOM 0 HG3 ARG A 64 9.290 1.082 -17.186 1.00 0.00 H new ATOM 0 HD2 ARG A 64 7.653 -1.401 -17.763 1.00 0.00 H new ATOM 0 HD3 ARG A 64 9.132 -1.062 -18.639 1.00 0.00 H new ATOM 0 HE ARG A 64 10.318 -1.044 -16.425 1.00 0.00 H new ATOM 0 HH11 ARG A 64 7.090 -2.495 -16.559 1.00 0.00 H new ATOM 0 HH12 ARG A 64 7.434 -3.634 -15.253 1.00 0.00 H new ATOM 0 HH21 ARG A 64 10.747 -2.527 -14.790 1.00 0.00 H new ATOM 0 HH22 ARG A 64 9.492 -3.651 -14.259 1.00 0.00 H new ATOM 1036 N LEU A 65 6.131 3.592 -14.305 1.00 0.00 N ATOM 1037 CA LEU A 65 4.934 4.293 -13.869 1.00 0.00 C ATOM 1038 C LEU A 65 4.717 5.502 -14.772 1.00 0.00 C ATOM 1039 O LEU A 65 5.542 6.436 -14.718 1.00 0.00 O ATOM 1040 CB LEU A 65 5.080 4.733 -12.405 1.00 0.00 C ATOM 1041 CG LEU A 65 3.768 4.929 -11.628 1.00 0.00 C ATOM 1042 CD1 LEU A 65 4.062 5.188 -10.160 1.00 0.00 C ATOM 1043 CD2 LEU A 65 2.943 6.072 -12.206 1.00 0.00 C ATOM 1044 OXT LEU A 65 3.731 5.512 -15.539 1.00 0.00 O ATOM 0 H LEU A 65 6.965 3.800 -13.755 1.00 0.00 H new ATOM 0 HA LEU A 65 4.072 3.629 -13.937 1.00 0.00 H new ATOM 0 HB2 LEU A 65 5.682 3.991 -11.881 1.00 0.00 H new ATOM 0 HB3 LEU A 65 5.637 5.670 -12.381 1.00 0.00 H new ATOM 0 HG LEU A 65 3.184 4.013 -11.722 1.00 0.00 H new ATOM 0 HD11 LEU A 65 3.125 5.325 -9.620 1.00 0.00 H new ATOM 0 HD12 LEU A 65 4.601 4.338 -9.741 1.00 0.00 H new ATOM 0 HD13 LEU A 65 4.671 6.087 -10.064 1.00 0.00 H new ATOM 0 HD21 LEU A 65 2.023 6.183 -11.633 1.00 0.00 H new ATOM 0 HD22 LEU A 65 3.517 6.997 -12.154 1.00 0.00 H new ATOM 0 HD23 LEU A 65 2.699 5.855 -13.246 1.00 0.00 H new