USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=15 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 44 GLN : amide:sc= 0.0943 X(o=0.19,f=-0.0048) USER MOD Set 1.2: A 51 LYS NZ :NH3+ -128:sc= 0.0937 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -157:sc= -1.5 (180deg=-2.52!) USER MOD Single : A 9 LYS NZ :NH3+ 167:sc= -0.0498 (180deg=-0.302) USER MOD Single : A 11 LYS NZ :NH3+ -136:sc= -0.727 (180deg=-2.7!) USER MOD Single : A 12 GLN :FLIP amide:sc= -0.0946 F(o=-1.1,f=-0.095) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.793 USER MOD Single : A 16 LYS NZ :NH3+ -144:sc= 1.21 (180deg=0.979) USER MOD Single : A 18 LYS NZ :NH3+ 154:sc= 1.21 (180deg=1.15) USER MOD Single : A 25 THR OG1 : rot 94:sc= 1.38 USER MOD Single : A 30 GLN : amide:sc= -0.0107 K(o=-0.011,f=-0.61) USER MOD Single : A 35 HIS : +bothHN:sc= -4.6! C(o=-4.6!,f=-12!) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 156:sc= 1.01 (180deg=0.856) USER MOD Single : A 47 TYR OH : rot 180:sc= -0.0344 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= -3.19! C(o=-3.2!,f=-11!) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 55 N VAL A 5 6.708 7.091 -6.158 1.00 0.00 N ATOM 56 CA VAL A 5 5.610 8.025 -6.344 1.00 0.00 C ATOM 57 C VAL A 5 4.298 7.382 -5.905 1.00 0.00 C ATOM 58 O VAL A 5 3.224 7.909 -6.170 1.00 0.00 O ATOM 59 CB VAL A 5 5.493 8.488 -7.816 1.00 0.00 C ATOM 60 CG1 VAL A 5 6.701 9.325 -8.216 1.00 0.00 C ATOM 61 CG2 VAL A 5 5.339 7.293 -8.747 1.00 0.00 C ATOM 0 HA VAL A 5 5.816 8.902 -5.730 1.00 0.00 H new ATOM 0 HB VAL A 5 4.602 9.109 -7.906 1.00 0.00 H new ATOM 0 HG11 VAL A 5 6.598 9.640 -9.254 1.00 0.00 H new ATOM 0 HG12 VAL A 5 6.763 10.204 -7.575 1.00 0.00 H new ATOM 0 HG13 VAL A 5 7.608 8.731 -8.105 1.00 0.00 H new ATOM 0 HG21 VAL A 5 5.258 7.642 -9.777 1.00 0.00 H new ATOM 0 HG22 VAL A 5 6.208 6.643 -8.651 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.440 6.738 -8.481 1.00 0.00 H new ATOM 71 N ILE A 6 4.401 6.248 -5.212 1.00 0.00 N ATOM 72 CA ILE A 6 3.224 5.489 -4.792 1.00 0.00 C ATOM 73 C ILE A 6 2.775 5.921 -3.396 1.00 0.00 C ATOM 74 O ILE A 6 1.646 5.661 -2.976 1.00 0.00 O ATOM 75 CB ILE A 6 3.502 3.966 -4.813 1.00 0.00 C ATOM 76 CG1 ILE A 6 4.048 3.554 -6.184 1.00 0.00 C ATOM 77 CG2 ILE A 6 2.236 3.181 -4.493 1.00 0.00 C ATOM 78 CD1 ILE A 6 4.351 2.078 -6.302 1.00 0.00 C ATOM 0 H ILE A 6 5.290 5.834 -4.929 1.00 0.00 H new ATOM 0 HA ILE A 6 2.424 5.700 -5.501 1.00 0.00 H new ATOM 0 HB ILE A 6 4.246 3.739 -4.049 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.324 3.829 -6.951 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.957 4.119 -6.387 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.455 2.113 -4.513 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.876 3.459 -3.502 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.470 3.408 -5.234 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.733 1.864 -7.300 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.099 1.800 -5.559 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.440 1.505 -6.132 1.00 0.00 H new ATOM 90 N LYS A 7 3.668 6.596 -2.681 1.00 0.00 N ATOM 91 CA LYS A 7 3.339 7.153 -1.372 1.00 0.00 C ATOM 92 C LYS A 7 2.311 8.275 -1.522 1.00 0.00 C ATOM 93 O LYS A 7 1.729 8.751 -0.541 1.00 0.00 O ATOM 94 CB LYS A 7 4.608 7.668 -0.686 1.00 0.00 C ATOM 95 CG LYS A 7 4.437 7.985 0.794 1.00 0.00 C ATOM 96 CD LYS A 7 5.761 8.375 1.443 1.00 0.00 C ATOM 97 CE LYS A 7 6.115 9.843 1.231 1.00 0.00 C ATOM 98 NZ LYS A 7 6.257 10.210 -0.206 1.00 0.00 N ATOM 0 H LYS A 7 4.626 6.771 -2.985 1.00 0.00 H new ATOM 0 HA LYS A 7 2.905 6.370 -0.750 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.395 6.922 -0.797 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.946 8.567 -1.201 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.720 8.798 0.912 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.022 7.117 1.307 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.710 8.169 2.512 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.557 7.752 1.036 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.343 10.465 1.684 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.048 10.064 1.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.854 11.058 -0.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.698 9.423 -0.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.318 10.406 -0.609 1.00 0.00 H new ATOM 112 N GLY A 8 2.103 8.694 -2.760 1.00 0.00 N ATOM 113 CA GLY A 8 1.078 9.659 -3.078 1.00 0.00 C ATOM 114 C GLY A 8 0.435 9.320 -4.399 1.00 0.00 C ATOM 115 O GLY A 8 0.828 8.347 -5.032 1.00 0.00 O ATOM 0 H GLY A 8 2.640 8.373 -3.565 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.324 9.672 -2.291 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.510 10.659 -3.122 1.00 0.00 H new ATOM 119 N LYS A 9 -0.564 10.098 -4.809 1.00 0.00 N ATOM 120 CA LYS A 9 -1.229 9.900 -6.101 1.00 0.00 C ATOM 121 C LYS A 9 -1.884 8.521 -6.186 1.00 0.00 C ATOM 122 O LYS A 9 -2.258 8.079 -7.271 1.00 0.00 O ATOM 123 CB LYS A 9 -0.243 10.059 -7.276 1.00 0.00 C ATOM 124 CG LYS A 9 0.249 11.481 -7.516 1.00 0.00 C ATOM 125 CD LYS A 9 1.261 11.933 -6.473 1.00 0.00 C ATOM 126 CE LYS A 9 1.745 13.348 -6.743 1.00 0.00 C ATOM 127 NZ LYS A 9 0.623 14.324 -6.766 1.00 0.00 N ATOM 0 H LYS A 9 -0.935 10.876 -4.264 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.998 10.669 -6.174 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.620 9.418 -7.096 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.724 9.699 -8.185 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.701 11.543 -8.506 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.602 12.162 -7.510 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.810 11.885 -5.482 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.111 11.251 -6.470 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.463 13.638 -5.976 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.270 13.376 -7.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.004 15.291 -6.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.072 14.199 -7.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.007 14.165 -5.943 1.00 0.00 H new ATOM 141 N TRP A 10 -2.049 7.867 -5.036 1.00 0.00 N ATOM 142 CA TRP A 10 -2.552 6.498 -4.990 1.00 0.00 C ATOM 143 C TRP A 10 -3.886 6.370 -5.718 1.00 0.00 C ATOM 144 O TRP A 10 -4.109 5.408 -6.450 1.00 0.00 O ATOM 145 CB TRP A 10 -2.696 6.013 -3.540 1.00 0.00 C ATOM 146 CG TRP A 10 -3.373 4.677 -3.439 1.00 0.00 C ATOM 147 CD1 TRP A 10 -4.716 4.447 -3.368 1.00 0.00 C ATOM 148 CD2 TRP A 10 -2.745 3.390 -3.416 1.00 0.00 C ATOM 149 NE1 TRP A 10 -4.963 3.100 -3.311 1.00 0.00 N ATOM 150 CE2 TRP A 10 -3.772 2.431 -3.336 1.00 0.00 C ATOM 151 CE3 TRP A 10 -1.419 2.953 -3.457 1.00 0.00 C ATOM 152 CZ2 TRP A 10 -3.517 1.068 -3.299 1.00 0.00 C ATOM 153 CZ3 TRP A 10 -1.165 1.595 -3.416 1.00 0.00 C ATOM 154 CH2 TRP A 10 -2.211 0.665 -3.339 1.00 0.00 C ATOM 0 H TRP A 10 -1.840 8.267 -4.121 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.822 5.868 -5.499 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.709 5.951 -3.083 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.265 6.748 -2.971 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -5.475 5.215 -3.358 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -5.885 2.668 -3.258 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -0.607 3.663 -3.520 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.322 0.350 -3.241 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -0.144 1.245 -3.444 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -1.981 -0.390 -3.311 1.00 0.00 H new ATOM 165 N LYS A 11 -4.761 7.349 -5.528 1.00 0.00 N ATOM 166 CA LYS A 11 -6.088 7.326 -6.140 1.00 0.00 C ATOM 167 C LYS A 11 -5.997 7.331 -7.669 1.00 0.00 C ATOM 168 O LYS A 11 -6.907 6.867 -8.357 1.00 0.00 O ATOM 169 CB LYS A 11 -6.911 8.510 -5.633 1.00 0.00 C ATOM 170 CG LYS A 11 -8.340 8.543 -6.147 1.00 0.00 C ATOM 171 CD LYS A 11 -9.243 9.446 -5.309 1.00 0.00 C ATOM 172 CE LYS A 11 -8.800 10.906 -5.309 1.00 0.00 C ATOM 173 NZ LYS A 11 -7.633 11.156 -4.416 1.00 0.00 N ATOM 0 H LYS A 11 -4.577 8.172 -4.954 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.588 6.401 -5.851 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.930 8.485 -4.543 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.412 9.435 -5.922 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.343 8.890 -7.180 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.745 7.531 -6.149 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.263 9.382 -5.689 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.262 9.079 -4.283 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.544 11.203 -6.326 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.634 11.534 -4.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.795 12.025 -3.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.516 10.353 -3.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.773 11.264 -4.991 1.00 0.00 H new ATOM 187 N GLN A 12 -4.890 7.831 -8.196 1.00 0.00 N ATOM 188 CA GLN A 12 -4.661 7.814 -9.636 1.00 0.00 C ATOM 189 C GLN A 12 -3.885 6.566 -10.042 1.00 0.00 C ATOM 190 O GLN A 12 -3.989 6.098 -11.176 1.00 0.00 O ATOM 191 CB GLN A 12 -3.900 9.068 -10.077 1.00 0.00 C ATOM 192 CG GLN A 12 -4.751 10.327 -10.069 1.00 0.00 C ATOM 193 CD GLN A 12 -5.838 10.309 -11.132 1.00 0.00 C ATOM 194 OE1 GLN A 12 -5.552 9.703 -12.277 1.00 0.00 O flip ATOM 195 NE2 GLN A 12 -6.919 10.858 -10.933 1.00 0.00 N flip ATOM 0 H GLN A 12 -4.137 8.253 -7.652 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.632 7.801 -10.132 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -3.043 9.214 -9.419 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.507 8.911 -11.082 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.211 10.443 -9.088 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.110 11.195 -10.226 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.103 11.314 -10.039 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -7.633 10.858 -11.662 1.00 0.00 H new ATOM 204 N LEU A 13 -3.119 6.023 -9.108 1.00 0.00 N ATOM 205 CA LEU A 13 -2.278 4.867 -9.386 1.00 0.00 C ATOM 206 C LEU A 13 -3.068 3.566 -9.305 1.00 0.00 C ATOM 207 O LEU A 13 -2.851 2.668 -10.107 1.00 0.00 O ATOM 208 CB LEU A 13 -1.092 4.817 -8.422 1.00 0.00 C ATOM 209 CG LEU A 13 -0.169 6.037 -8.463 1.00 0.00 C ATOM 210 CD1 LEU A 13 0.952 5.888 -7.452 1.00 0.00 C ATOM 211 CD2 LEU A 13 0.397 6.238 -9.862 1.00 0.00 C ATOM 0 H LEU A 13 -3.062 6.365 -8.149 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.905 4.975 -10.405 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.473 4.704 -7.407 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.502 3.927 -8.642 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.755 6.918 -8.203 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.599 6.764 -7.494 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.530 5.797 -6.451 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.534 4.996 -7.683 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.050 7.111 -9.868 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.967 5.356 -10.154 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.420 6.392 -10.567 1.00 0.00 H new ATOM 223 N THR A 14 -3.988 3.474 -8.344 1.00 0.00 N ATOM 224 CA THR A 14 -4.778 2.260 -8.133 1.00 0.00 C ATOM 225 C THR A 14 -5.429 1.761 -9.428 1.00 0.00 C ATOM 226 O THR A 14 -5.459 0.556 -9.691 1.00 0.00 O ATOM 227 CB THR A 14 -5.857 2.472 -7.039 1.00 0.00 C ATOM 228 OG1 THR A 14 -6.780 1.381 -7.024 1.00 0.00 O ATOM 229 CG2 THR A 14 -6.624 3.765 -7.241 1.00 0.00 C ATOM 0 H THR A 14 -4.205 4.231 -7.696 1.00 0.00 H new ATOM 0 HA THR A 14 -4.082 1.493 -7.793 1.00 0.00 H new ATOM 0 HB THR A 14 -5.332 2.527 -6.085 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.452 1.531 -6.327 1.00 0.00 H new ATOM 0 HG21 THR A 14 -7.369 3.873 -6.453 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.933 4.607 -7.205 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.122 3.745 -8.210 1.00 0.00 H new ATOM 237 N GLY A 15 -5.913 2.689 -10.252 1.00 0.00 N ATOM 238 CA GLY A 15 -6.517 2.317 -11.516 1.00 0.00 C ATOM 239 C GLY A 15 -5.532 1.621 -12.434 1.00 0.00 C ATOM 240 O GLY A 15 -5.892 0.689 -13.153 1.00 0.00 O ATOM 0 H GLY A 15 -5.896 3.691 -10.064 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.367 1.660 -11.332 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.904 3.209 -12.009 1.00 0.00 H new ATOM 244 N LYS A 16 -4.279 2.052 -12.386 1.00 0.00 N ATOM 245 CA LYS A 16 -3.248 1.493 -13.246 1.00 0.00 C ATOM 246 C LYS A 16 -2.580 0.297 -12.568 1.00 0.00 C ATOM 247 O LYS A 16 -1.937 -0.526 -13.219 1.00 0.00 O ATOM 248 CB LYS A 16 -2.207 2.557 -13.593 1.00 0.00 C ATOM 249 CG LYS A 16 -1.434 2.241 -14.860 1.00 0.00 C ATOM 250 CD LYS A 16 -0.385 3.293 -15.162 1.00 0.00 C ATOM 251 CE LYS A 16 0.176 3.122 -16.563 1.00 0.00 C ATOM 252 NZ LYS A 16 0.644 1.732 -16.813 1.00 0.00 N ATOM 0 H LYS A 16 -3.953 2.788 -11.760 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.716 1.152 -14.170 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.705 3.520 -13.708 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.508 2.657 -12.763 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.953 1.268 -14.758 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.126 2.168 -15.699 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.823 4.286 -15.061 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.423 3.225 -14.433 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.589 3.383 -17.294 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.005 3.815 -16.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.492 1.754 -17.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.873 1.275 -15.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.106 1.194 -17.292 1.00 0.00 H new ATOM 266 N ILE A 17 -2.733 0.209 -11.256 1.00 0.00 N ATOM 267 CA ILE A 17 -2.248 -0.941 -10.508 1.00 0.00 C ATOM 268 C ILE A 17 -3.088 -2.166 -10.850 1.00 0.00 C ATOM 269 O ILE A 17 -2.553 -3.251 -11.083 1.00 0.00 O ATOM 270 CB ILE A 17 -2.274 -0.690 -8.984 1.00 0.00 C ATOM 271 CG1 ILE A 17 -1.338 0.465 -8.616 1.00 0.00 C ATOM 272 CG2 ILE A 17 -1.879 -1.952 -8.232 1.00 0.00 C ATOM 273 CD1 ILE A 17 -1.372 0.837 -7.150 1.00 0.00 C ATOM 0 H ILE A 17 -3.190 0.921 -10.686 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.210 -1.113 -10.794 1.00 0.00 H new ATOM 0 HB ILE A 17 -3.289 -0.418 -8.696 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.318 0.194 -8.889 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.605 1.340 -9.209 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -1.902 -1.759 -7.160 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.579 -2.752 -8.472 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.872 -2.250 -8.525 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.683 1.662 -6.968 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -2.382 1.140 -6.875 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.075 -0.023 -6.549 1.00 0.00 H new ATOM 285 N LYS A 18 -4.405 -1.972 -10.904 1.00 0.00 N ATOM 286 CA LYS A 18 -5.320 -3.028 -11.328 1.00 0.00 C ATOM 287 C LYS A 18 -5.082 -3.364 -12.798 1.00 0.00 C ATOM 288 O LYS A 18 -5.325 -4.485 -13.243 1.00 0.00 O ATOM 289 CB LYS A 18 -6.778 -2.602 -11.107 1.00 0.00 C ATOM 290 CG LYS A 18 -7.790 -3.666 -11.517 1.00 0.00 C ATOM 291 CD LYS A 18 -9.222 -3.276 -11.166 1.00 0.00 C ATOM 292 CE LYS A 18 -9.678 -2.029 -11.912 1.00 0.00 C ATOM 293 NZ LYS A 18 -11.147 -1.820 -11.798 1.00 0.00 N ATOM 0 H LYS A 18 -4.861 -1.093 -10.659 1.00 0.00 H new ATOM 0 HA LYS A 18 -5.130 -3.917 -10.726 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.922 -2.361 -10.054 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.972 -1.690 -11.672 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.717 -3.838 -12.591 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.542 -4.607 -11.026 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.891 -4.104 -11.403 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.297 -3.103 -10.092 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.156 -1.158 -11.516 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.404 -2.115 -12.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.363 -0.809 -11.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.633 -2.362 -12.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.472 -2.143 -10.865 1.00 0.00 H new ATOM 307 N GLU A 19 -4.608 -2.373 -13.546 1.00 0.00 N ATOM 308 CA GLU A 19 -4.228 -2.566 -14.939 1.00 0.00 C ATOM 309 C GLU A 19 -3.076 -3.565 -15.032 1.00 0.00 C ATOM 310 O GLU A 19 -3.119 -4.509 -15.824 1.00 0.00 O ATOM 311 CB GLU A 19 -3.815 -1.224 -15.551 1.00 0.00 C ATOM 312 CG GLU A 19 -3.262 -1.322 -16.963 1.00 0.00 C ATOM 313 CD GLU A 19 -2.630 -0.023 -17.420 1.00 0.00 C ATOM 314 OE1 GLU A 19 -3.371 0.890 -17.842 1.00 0.00 O ATOM 315 OE2 GLU A 19 -1.387 0.093 -17.352 1.00 0.00 O ATOM 0 H GLU A 19 -4.477 -1.420 -13.206 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.080 -2.962 -15.492 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.679 -0.560 -15.558 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.063 -0.762 -14.911 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.521 -2.120 -17.007 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.065 -1.595 -17.648 1.00 0.00 H new ATOM 322 N ARG A 20 -2.058 -3.353 -14.206 1.00 0.00 N ATOM 323 CA ARG A 20 -0.890 -4.223 -14.184 1.00 0.00 C ATOM 324 C ARG A 20 -1.236 -5.582 -13.584 1.00 0.00 C ATOM 325 O ARG A 20 -1.236 -6.599 -14.279 1.00 0.00 O ATOM 326 CB ARG A 20 0.241 -3.578 -13.384 1.00 0.00 C ATOM 327 CG ARG A 20 1.511 -4.415 -13.348 1.00 0.00 C ATOM 328 CD ARG A 20 2.642 -3.675 -12.662 1.00 0.00 C ATOM 329 NE ARG A 20 3.814 -4.525 -12.471 1.00 0.00 N ATOM 330 CZ ARG A 20 5.046 -4.197 -12.848 1.00 0.00 C ATOM 331 NH1 ARG A 20 5.269 -3.062 -13.504 1.00 0.00 N ATOM 332 NH2 ARG A 20 6.051 -5.018 -12.581 1.00 0.00 N ATOM 0 H ARG A 20 -2.019 -2.582 -13.540 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.561 -4.369 -15.213 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.470 -2.603 -13.814 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.100 -3.404 -12.363 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.317 -5.351 -12.825 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.807 -4.673 -14.365 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.919 -2.804 -13.256 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.300 -3.306 -11.695 1.00 0.00 H new ATOM 0 HE ARG A 20 3.679 -5.429 -12.019 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.492 -2.437 -13.721 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.217 -2.816 -13.790 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.877 -5.895 -12.090 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.999 -4.773 -12.867 1.00 0.00 H new ATOM 346 N TRP A 21 -1.541 -5.594 -12.298 1.00 0.00 N ATOM 347 CA TRP A 21 -1.877 -6.829 -11.615 1.00 0.00 C ATOM 348 C TRP A 21 -3.378 -7.069 -11.705 1.00 0.00 C ATOM 349 O TRP A 21 -4.154 -6.499 -10.939 1.00 0.00 O ATOM 350 CB TRP A 21 -1.427 -6.786 -10.152 1.00 0.00 C ATOM 351 CG TRP A 21 0.061 -6.692 -9.973 1.00 0.00 C ATOM 352 CD1 TRP A 21 0.972 -7.696 -10.135 1.00 0.00 C ATOM 353 CD2 TRP A 21 0.808 -5.535 -9.576 1.00 0.00 C ATOM 354 NE1 TRP A 21 2.238 -7.231 -9.867 1.00 0.00 N ATOM 355 CE2 TRP A 21 2.163 -5.909 -9.522 1.00 0.00 C ATOM 356 CE3 TRP A 21 0.461 -4.219 -9.265 1.00 0.00 C ATOM 357 CZ2 TRP A 21 3.170 -5.013 -9.165 1.00 0.00 C ATOM 358 CZ3 TRP A 21 1.460 -3.331 -8.911 1.00 0.00 C ATOM 359 CH2 TRP A 21 2.800 -3.731 -8.865 1.00 0.00 C ATOM 0 H TRP A 21 -1.563 -4.763 -11.707 1.00 0.00 H new ATOM 0 HA TRP A 21 -1.352 -7.652 -12.100 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -1.896 -5.932 -9.663 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -1.788 -7.681 -9.645 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.733 -8.707 -10.430 1.00 0.00 H new ATOM 0 HE1 TRP A 21 3.095 -7.782 -9.917 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -0.570 -3.900 -9.300 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 4.205 -5.320 -9.127 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 1.202 -2.311 -8.666 1.00 0.00 H new ATOM 0 HH2 TRP A 21 3.557 -3.013 -8.587 1.00 0.00 H new ATOM 370 N GLY A 22 -3.778 -7.920 -12.644 1.00 0.00 N ATOM 371 CA GLY A 22 -5.191 -8.123 -12.929 1.00 0.00 C ATOM 372 C GLY A 22 -5.946 -8.839 -11.823 1.00 0.00 C ATOM 373 O GLY A 22 -7.156 -9.053 -11.927 1.00 0.00 O ATOM 0 H GLY A 22 -3.145 -8.478 -13.218 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.658 -7.154 -13.106 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.287 -8.697 -13.851 1.00 0.00 H new ATOM 377 N ASP A 23 -5.251 -9.217 -10.763 1.00 0.00 N ATOM 378 CA ASP A 23 -5.899 -9.889 -9.650 1.00 0.00 C ATOM 379 C ASP A 23 -6.109 -8.922 -8.490 1.00 0.00 C ATOM 380 O ASP A 23 -6.839 -9.220 -7.543 1.00 0.00 O ATOM 381 CB ASP A 23 -5.082 -11.098 -9.205 1.00 0.00 C ATOM 382 CG ASP A 23 -5.864 -12.022 -8.299 1.00 0.00 C ATOM 383 OD1 ASP A 23 -6.955 -12.476 -8.709 1.00 0.00 O ATOM 384 OD2 ASP A 23 -5.386 -12.322 -7.189 1.00 0.00 O ATOM 0 H ASP A 23 -4.248 -9.072 -10.650 1.00 0.00 H new ATOM 0 HA ASP A 23 -6.876 -10.241 -9.981 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -4.749 -11.651 -10.083 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -4.187 -10.756 -8.685 1.00 0.00 H new ATOM 389 N LEU A 24 -5.478 -7.754 -8.577 1.00 0.00 N ATOM 390 CA LEU A 24 -5.680 -6.708 -7.585 1.00 0.00 C ATOM 391 C LEU A 24 -6.924 -5.910 -7.928 1.00 0.00 C ATOM 392 O LEU A 24 -6.894 -5.035 -8.791 1.00 0.00 O ATOM 393 CB LEU A 24 -4.478 -5.763 -7.504 1.00 0.00 C ATOM 394 CG LEU A 24 -3.209 -6.349 -6.888 1.00 0.00 C ATOM 395 CD1 LEU A 24 -2.128 -5.288 -6.815 1.00 0.00 C ATOM 396 CD2 LEU A 24 -3.492 -6.910 -5.502 1.00 0.00 C ATOM 0 H LEU A 24 -4.825 -7.511 -9.322 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.798 -7.190 -6.615 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.244 -5.417 -8.511 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.768 -4.886 -6.925 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.862 -7.165 -7.522 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.227 -5.716 -6.374 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.904 -4.927 -7.819 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.474 -4.458 -6.199 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.574 -7.322 -5.082 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.861 -6.114 -4.856 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.243 -7.696 -5.574 1.00 0.00 H new ATOM 408 N THR A 25 -8.018 -6.230 -7.269 1.00 0.00 N ATOM 409 CA THR A 25 -9.276 -5.572 -7.533 1.00 0.00 C ATOM 410 C THR A 25 -9.347 -4.214 -6.834 1.00 0.00 C ATOM 411 O THR A 25 -8.733 -4.010 -5.782 1.00 0.00 O ATOM 412 CB THR A 25 -10.442 -6.480 -7.108 1.00 0.00 C ATOM 413 OG1 THR A 25 -10.048 -7.281 -5.984 1.00 0.00 O ATOM 414 CG2 THR A 25 -10.853 -7.390 -8.257 1.00 0.00 C ATOM 0 H THR A 25 -8.059 -6.946 -6.543 1.00 0.00 H new ATOM 0 HA THR A 25 -9.354 -5.387 -8.604 1.00 0.00 H new ATOM 0 HB THR A 25 -11.289 -5.852 -6.832 1.00 0.00 H new ATOM 0 HG1 THR A 25 -10.317 -6.835 -5.154 1.00 0.00 H new ATOM 0 HG21 THR A 25 -11.679 -8.026 -7.940 1.00 0.00 H new ATOM 0 HG22 THR A 25 -11.167 -6.784 -9.107 1.00 0.00 H new ATOM 0 HG23 THR A 25 -10.007 -8.013 -8.549 1.00 0.00 H new ATOM 422 N ASP A 26 -10.098 -3.285 -7.422 1.00 0.00 N ATOM 423 CA ASP A 26 -10.172 -1.915 -6.911 1.00 0.00 C ATOM 424 C ASP A 26 -10.926 -1.857 -5.585 1.00 0.00 C ATOM 425 O ASP A 26 -10.957 -0.820 -4.922 1.00 0.00 O ATOM 426 CB ASP A 26 -10.818 -0.970 -7.934 1.00 0.00 C ATOM 427 CG ASP A 26 -12.214 -1.393 -8.348 1.00 0.00 C ATOM 428 OD1 ASP A 26 -13.170 -1.150 -7.586 1.00 0.00 O ATOM 429 OD2 ASP A 26 -12.361 -1.973 -9.445 1.00 0.00 O ATOM 0 H ASP A 26 -10.665 -3.455 -8.253 1.00 0.00 H new ATOM 0 HA ASP A 26 -9.149 -1.581 -6.737 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -10.861 0.035 -7.513 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -10.185 -0.918 -8.820 1.00 0.00 H new ATOM 434 N ASP A 27 -11.536 -2.971 -5.210 1.00 0.00 N ATOM 435 CA ASP A 27 -12.148 -3.110 -3.894 1.00 0.00 C ATOM 436 C ASP A 27 -11.064 -3.147 -2.823 1.00 0.00 C ATOM 437 O ASP A 27 -11.229 -2.621 -1.724 1.00 0.00 O ATOM 438 CB ASP A 27 -12.984 -4.393 -3.832 1.00 0.00 C ATOM 439 CG ASP A 27 -13.484 -4.699 -2.433 1.00 0.00 C ATOM 440 OD1 ASP A 27 -14.463 -4.062 -1.994 1.00 0.00 O ATOM 441 OD2 ASP A 27 -12.902 -5.579 -1.764 1.00 0.00 O ATOM 0 H ASP A 27 -11.621 -3.798 -5.801 1.00 0.00 H new ATOM 0 HA ASP A 27 -12.801 -2.256 -3.716 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -13.836 -4.300 -4.505 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -12.385 -5.230 -4.190 1.00 0.00 H new ATOM 446 N ASP A 28 -9.945 -3.758 -3.177 1.00 0.00 N ATOM 447 CA ASP A 28 -8.823 -3.930 -2.264 1.00 0.00 C ATOM 448 C ASP A 28 -7.866 -2.756 -2.381 1.00 0.00 C ATOM 449 O ASP A 28 -7.227 -2.355 -1.411 1.00 0.00 O ATOM 450 CB ASP A 28 -8.085 -5.231 -2.586 1.00 0.00 C ATOM 451 CG ASP A 28 -9.001 -6.433 -2.542 1.00 0.00 C ATOM 452 OD1 ASP A 28 -9.834 -6.583 -3.461 1.00 0.00 O ATOM 453 OD2 ASP A 28 -8.894 -7.236 -1.588 1.00 0.00 O ATOM 0 H ASP A 28 -9.787 -4.149 -4.106 1.00 0.00 H new ATOM 0 HA ASP A 28 -9.205 -3.975 -1.244 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -7.634 -5.156 -3.576 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -7.271 -5.371 -1.875 1.00 0.00 H new ATOM 458 N LEU A 29 -7.783 -2.205 -3.585 1.00 0.00 N ATOM 459 CA LEU A 29 -6.931 -1.052 -3.847 1.00 0.00 C ATOM 460 C LEU A 29 -7.635 0.244 -3.447 1.00 0.00 C ATOM 461 O LEU A 29 -7.175 1.343 -3.771 1.00 0.00 O ATOM 462 CB LEU A 29 -6.540 -1.006 -5.324 1.00 0.00 C ATOM 463 CG LEU A 29 -5.774 -2.226 -5.836 1.00 0.00 C ATOM 464 CD1 LEU A 29 -5.518 -2.100 -7.329 1.00 0.00 C ATOM 465 CD2 LEU A 29 -4.462 -2.388 -5.082 1.00 0.00 C ATOM 0 H LEU A 29 -8.298 -2.540 -4.399 1.00 0.00 H new ATOM 0 HA LEU A 29 -6.027 -1.152 -3.246 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -7.446 -0.890 -5.919 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.931 -0.118 -5.494 1.00 0.00 H new ATOM 0 HG LEU A 29 -6.381 -3.114 -5.662 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.972 -2.976 -7.680 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.469 -2.030 -7.857 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.929 -1.203 -7.523 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.931 -3.261 -5.460 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -3.848 -1.499 -5.226 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.667 -2.520 -4.020 1.00 0.00 H new ATOM 477 N GLN A 30 -8.763 0.104 -2.759 1.00 0.00 N ATOM 478 CA GLN A 30 -9.464 1.241 -2.183 1.00 0.00 C ATOM 479 C GLN A 30 -8.568 1.897 -1.139 1.00 0.00 C ATOM 480 O GLN A 30 -8.118 1.241 -0.197 1.00 0.00 O ATOM 481 CB GLN A 30 -10.784 0.774 -1.557 1.00 0.00 C ATOM 482 CG GLN A 30 -11.590 1.876 -0.884 1.00 0.00 C ATOM 483 CD GLN A 30 -12.081 2.936 -1.850 1.00 0.00 C ATOM 484 OE1 GLN A 30 -12.304 2.670 -3.032 1.00 0.00 O ATOM 485 NE2 GLN A 30 -12.272 4.143 -1.345 1.00 0.00 N ATOM 0 H GLN A 30 -9.213 -0.795 -2.587 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.697 1.971 -2.959 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -11.397 0.316 -2.333 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -10.568 -0.001 -0.822 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -12.447 1.432 -0.377 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -10.976 2.349 -0.118 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -12.075 4.321 -0.360 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -12.617 4.896 -1.940 1.00 0.00 H new ATOM 494 N ALA A 31 -8.293 3.182 -1.328 1.00 0.00 N ATOM 495 CA ALA A 31 -7.333 3.893 -0.498 1.00 0.00 C ATOM 496 C ALA A 31 -7.812 4.067 0.936 1.00 0.00 C ATOM 497 O ALA A 31 -8.494 5.037 1.265 1.00 0.00 O ATOM 498 CB ALA A 31 -7.003 5.244 -1.106 1.00 0.00 C ATOM 0 H ALA A 31 -8.725 3.754 -2.054 1.00 0.00 H new ATOM 0 HA ALA A 31 -6.432 3.280 -0.464 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.284 5.762 -0.472 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.576 5.102 -2.099 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.913 5.840 -1.185 1.00 0.00 H new ATOM 504 N ALA A 32 -7.481 3.101 1.775 1.00 0.00 N ATOM 505 CA ALA A 32 -7.653 3.251 3.208 1.00 0.00 C ATOM 506 C ALA A 32 -6.413 3.914 3.789 1.00 0.00 C ATOM 507 O ALA A 32 -6.499 4.886 4.539 1.00 0.00 O ATOM 508 CB ALA A 32 -7.908 1.900 3.862 1.00 0.00 C ATOM 0 H ALA A 32 -7.091 2.203 1.487 1.00 0.00 H new ATOM 0 HA ALA A 32 -8.521 3.880 3.408 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -8.034 2.034 4.936 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -8.812 1.458 3.443 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -7.061 1.240 3.676 1.00 0.00 H new ATOM 514 N ASP A 33 -5.258 3.399 3.392 1.00 0.00 N ATOM 515 CA ASP A 33 -3.973 3.934 3.823 1.00 0.00 C ATOM 516 C ASP A 33 -3.028 3.979 2.626 1.00 0.00 C ATOM 517 O ASP A 33 -2.437 2.969 2.255 1.00 0.00 O ATOM 518 CB ASP A 33 -3.391 3.061 4.943 1.00 0.00 C ATOM 519 CG ASP A 33 -2.173 3.677 5.597 1.00 0.00 C ATOM 520 OD1 ASP A 33 -2.174 4.904 5.820 1.00 0.00 O ATOM 521 OD2 ASP A 33 -1.224 2.931 5.915 1.00 0.00 O ATOM 0 H ASP A 33 -5.185 2.600 2.763 1.00 0.00 H new ATOM 0 HA ASP A 33 -4.103 4.943 4.213 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.157 2.891 5.700 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -3.124 2.086 4.535 1.00 0.00 H new ATOM 526 N GLY A 34 -2.914 5.146 2.009 1.00 0.00 N ATOM 527 CA GLY A 34 -2.222 5.250 0.733 1.00 0.00 C ATOM 528 C GLY A 34 -0.715 5.375 0.857 1.00 0.00 C ATOM 529 O GLY A 34 -0.207 6.411 1.287 1.00 0.00 O ATOM 0 H GLY A 34 -3.287 6.025 2.366 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.455 4.371 0.132 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.605 6.116 0.193 1.00 0.00 H new ATOM 533 N HIS A 35 -0.007 4.310 0.482 1.00 0.00 N ATOM 534 CA HIS A 35 1.457 4.317 0.413 1.00 0.00 C ATOM 535 C HIS A 35 1.961 3.012 -0.206 1.00 0.00 C ATOM 536 O HIS A 35 1.217 2.033 -0.285 1.00 0.00 O ATOM 537 CB HIS A 35 2.108 4.563 1.793 1.00 0.00 C ATOM 538 CG HIS A 35 1.737 3.576 2.860 1.00 0.00 C ATOM 539 ND1 HIS A 35 2.663 2.940 3.652 1.00 0.00 N ATOM 540 CD2 HIS A 35 0.532 3.141 3.283 1.00 0.00 C ATOM 541 CE1 HIS A 35 2.042 2.155 4.511 1.00 0.00 C ATOM 542 NE2 HIS A 35 0.745 2.258 4.310 1.00 0.00 N ATOM 0 H HIS A 35 -0.429 3.420 0.218 1.00 0.00 H new ATOM 0 HA HIS A 35 1.753 5.150 -0.225 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.191 4.553 1.673 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.834 5.562 2.133 1.00 0.00 H new ATOM 0 HD1 HIS A 35 3.674 3.057 3.586 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.428 3.435 2.884 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.518 1.532 5.254 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.020 1.764 4.831 1.00 0.00 H new ATOM 551 N ALA A 36 3.222 3.003 -0.635 1.00 0.00 N ATOM 552 CA ALA A 36 3.787 1.868 -1.369 1.00 0.00 C ATOM 553 C ALA A 36 3.826 0.602 -0.520 1.00 0.00 C ATOM 554 O ALA A 36 3.545 -0.491 -1.011 1.00 0.00 O ATOM 555 CB ALA A 36 5.183 2.206 -1.868 1.00 0.00 C ATOM 0 H ALA A 36 3.876 3.772 -0.487 1.00 0.00 H new ATOM 0 HA ALA A 36 3.136 1.673 -2.221 1.00 0.00 H new ATOM 0 HB1 ALA A 36 5.591 1.354 -2.412 1.00 0.00 H new ATOM 0 HB2 ALA A 36 5.133 3.070 -2.531 1.00 0.00 H new ATOM 0 HB3 ALA A 36 5.827 2.437 -1.019 1.00 0.00 H new ATOM 561 N GLU A 37 4.176 0.756 0.750 1.00 0.00 N ATOM 562 CA GLU A 37 4.227 -0.369 1.683 1.00 0.00 C ATOM 563 C GLU A 37 2.866 -1.060 1.776 1.00 0.00 C ATOM 564 O GLU A 37 2.784 -2.265 2.012 1.00 0.00 O ATOM 565 CB GLU A 37 4.665 0.095 3.079 1.00 0.00 C ATOM 566 CG GLU A 37 5.914 0.969 3.091 1.00 0.00 C ATOM 567 CD GLU A 37 5.619 2.414 2.737 1.00 0.00 C ATOM 568 OE1 GLU A 37 5.245 3.184 3.641 1.00 0.00 O ATOM 569 OE2 GLU A 37 5.727 2.776 1.553 1.00 0.00 O ATOM 0 H GLU A 37 4.431 1.653 1.163 1.00 0.00 H new ATOM 0 HA GLU A 37 4.960 -1.080 1.302 1.00 0.00 H new ATOM 0 HB2 GLU A 37 3.845 0.648 3.538 1.00 0.00 H new ATOM 0 HB3 GLU A 37 4.845 -0.783 3.700 1.00 0.00 H new ATOM 0 HG2 GLU A 37 6.372 0.927 4.079 1.00 0.00 H new ATOM 0 HG3 GLU A 37 6.641 0.567 2.385 1.00 0.00 H new ATOM 576 N TYR A 38 1.805 -0.285 1.576 1.00 0.00 N ATOM 577 CA TYR A 38 0.444 -0.807 1.610 1.00 0.00 C ATOM 578 C TYR A 38 0.200 -1.698 0.399 1.00 0.00 C ATOM 579 O TYR A 38 -0.471 -2.724 0.492 1.00 0.00 O ATOM 580 CB TYR A 38 -0.553 0.352 1.635 1.00 0.00 C ATOM 581 CG TYR A 38 -2.004 -0.054 1.790 1.00 0.00 C ATOM 582 CD1 TYR A 38 -2.467 -0.608 2.976 1.00 0.00 C ATOM 583 CD2 TYR A 38 -2.913 0.147 0.759 1.00 0.00 C ATOM 584 CE1 TYR A 38 -3.796 -0.955 3.129 1.00 0.00 C ATOM 585 CE2 TYR A 38 -4.243 -0.199 0.904 1.00 0.00 C ATOM 586 CZ TYR A 38 -4.679 -0.749 2.091 1.00 0.00 C ATOM 587 OH TYR A 38 -6.004 -1.088 2.239 1.00 0.00 O ATOM 0 H TYR A 38 1.863 0.716 1.387 1.00 0.00 H new ATOM 0 HA TYR A 38 0.308 -1.404 2.512 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -0.289 1.021 2.454 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -0.448 0.922 0.712 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -1.778 -0.770 3.792 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -2.575 0.581 -0.171 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -4.141 -1.386 4.057 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -4.937 -0.040 0.092 1.00 0.00 H new ATOM 0 HH TYR A 38 -6.490 -0.877 1.414 1.00 0.00 H new ATOM 597 N LEU A 39 0.768 -1.299 -0.736 1.00 0.00 N ATOM 598 CA LEU A 39 0.686 -2.090 -1.952 1.00 0.00 C ATOM 599 C LEU A 39 1.380 -3.431 -1.744 1.00 0.00 C ATOM 600 O LEU A 39 0.860 -4.477 -2.135 1.00 0.00 O ATOM 601 CB LEU A 39 1.325 -1.337 -3.122 1.00 0.00 C ATOM 602 CG LEU A 39 1.182 -2.013 -4.485 1.00 0.00 C ATOM 603 CD1 LEU A 39 -0.285 -2.173 -4.838 1.00 0.00 C ATOM 604 CD2 LEU A 39 1.907 -1.214 -5.557 1.00 0.00 C ATOM 0 H LEU A 39 1.291 -0.429 -0.835 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.363 -2.267 -2.188 1.00 0.00 H new ATOM 0 HB2 LEU A 39 0.882 -0.343 -3.179 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.386 -1.202 -2.911 1.00 0.00 H new ATOM 0 HG LEU A 39 1.637 -3.002 -4.433 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.375 -2.656 -5.811 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.776 -2.786 -4.082 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.760 -1.192 -4.874 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.794 -1.711 -6.520 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.482 -0.212 -5.614 1.00 0.00 H new ATOM 0 HD23 LEU A 39 2.966 -1.146 -5.306 1.00 0.00 H new ATOM 616 N VAL A 40 2.551 -3.386 -1.110 1.00 0.00 N ATOM 617 CA VAL A 40 3.292 -4.594 -0.767 1.00 0.00 C ATOM 618 C VAL A 40 2.420 -5.525 0.069 1.00 0.00 C ATOM 619 O VAL A 40 2.326 -6.724 -0.203 1.00 0.00 O ATOM 620 CB VAL A 40 4.576 -4.260 0.027 1.00 0.00 C ATOM 621 CG1 VAL A 40 5.349 -5.527 0.370 1.00 0.00 C ATOM 622 CG2 VAL A 40 5.455 -3.291 -0.747 1.00 0.00 C ATOM 0 H VAL A 40 3.007 -2.520 -0.823 1.00 0.00 H new ATOM 0 HA VAL A 40 3.573 -5.084 -1.699 1.00 0.00 H new ATOM 0 HB VAL A 40 4.278 -3.780 0.959 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.248 -5.265 0.928 1.00 0.00 H new ATOM 0 HG12 VAL A 40 4.723 -6.182 0.976 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.630 -6.042 -0.549 1.00 0.00 H new ATOM 0 HG21 VAL A 40 6.352 -3.071 -0.168 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.739 -3.738 -1.700 1.00 0.00 H new ATOM 0 HG23 VAL A 40 4.906 -2.367 -0.929 1.00 0.00 H new ATOM 632 N GLY A 41 1.766 -4.950 1.073 1.00 0.00 N ATOM 633 CA GLY A 41 0.893 -5.718 1.936 1.00 0.00 C ATOM 634 C GLY A 41 -0.246 -6.366 1.173 1.00 0.00 C ATOM 635 O GLY A 41 -0.539 -7.544 1.368 1.00 0.00 O ATOM 0 H GLY A 41 1.827 -3.958 1.304 1.00 0.00 H new ATOM 0 HA2 GLY A 41 1.473 -6.489 2.442 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.485 -5.067 2.709 1.00 0.00 H new ATOM 639 N LYS A 42 -0.872 -5.605 0.282 1.00 0.00 N ATOM 640 CA LYS A 42 -1.991 -6.112 -0.504 1.00 0.00 C ATOM 641 C LYS A 42 -1.543 -7.190 -1.482 1.00 0.00 C ATOM 642 O LYS A 42 -2.306 -8.103 -1.801 1.00 0.00 O ATOM 643 CB LYS A 42 -2.698 -4.972 -1.243 1.00 0.00 C ATOM 644 CG LYS A 42 -3.547 -4.102 -0.329 1.00 0.00 C ATOM 645 CD LYS A 42 -4.615 -4.928 0.368 1.00 0.00 C ATOM 646 CE LYS A 42 -5.385 -4.118 1.395 1.00 0.00 C ATOM 647 NZ LYS A 42 -6.310 -4.974 2.177 1.00 0.00 N ATOM 0 H LYS A 42 -0.624 -4.635 0.086 1.00 0.00 H new ATOM 0 HA LYS A 42 -2.700 -6.566 0.188 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -1.952 -4.349 -1.736 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -3.331 -5.392 -2.025 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -2.912 -3.620 0.414 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -4.017 -3.308 -0.910 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.308 -5.324 -0.374 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -4.149 -5.783 0.857 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -4.686 -3.624 2.070 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -5.950 -3.333 0.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -6.508 -4.524 3.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -7.199 -5.095 1.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -5.872 -5.904 2.335 1.00 0.00 H new ATOM 661 N LEU A 43 -0.306 -7.099 -1.948 1.00 0.00 N ATOM 662 CA LEU A 43 0.255 -8.142 -2.794 1.00 0.00 C ATOM 663 C LEU A 43 0.385 -9.441 -2.008 1.00 0.00 C ATOM 664 O LEU A 43 0.231 -10.529 -2.556 1.00 0.00 O ATOM 665 CB LEU A 43 1.618 -7.724 -3.349 1.00 0.00 C ATOM 666 CG LEU A 43 1.589 -6.558 -4.337 1.00 0.00 C ATOM 667 CD1 LEU A 43 2.999 -6.170 -4.749 1.00 0.00 C ATOM 668 CD2 LEU A 43 0.762 -6.920 -5.560 1.00 0.00 C ATOM 0 H LEU A 43 0.324 -6.320 -1.757 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.421 -8.299 -3.634 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.266 -7.456 -2.514 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.072 -8.585 -3.841 1.00 0.00 H new ATOM 0 HG LEU A 43 1.127 -5.703 -3.844 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.957 -5.338 -5.452 1.00 0.00 H new ATOM 0 HD12 LEU A 43 3.566 -5.871 -3.868 1.00 0.00 H new ATOM 0 HD13 LEU A 43 3.487 -7.022 -5.223 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.751 -6.079 -6.254 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.199 -7.790 -6.050 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.258 -7.151 -5.254 1.00 0.00 H new ATOM 680 N GLN A 44 0.650 -9.320 -0.716 1.00 0.00 N ATOM 681 CA GLN A 44 0.773 -10.486 0.147 1.00 0.00 C ATOM 682 C GLN A 44 -0.604 -10.994 0.570 1.00 0.00 C ATOM 683 O GLN A 44 -0.766 -12.166 0.900 1.00 0.00 O ATOM 684 CB GLN A 44 1.612 -10.157 1.380 1.00 0.00 C ATOM 685 CG GLN A 44 3.001 -9.636 1.050 1.00 0.00 C ATOM 686 CD GLN A 44 3.859 -9.456 2.282 1.00 0.00 C ATOM 687 OE1 GLN A 44 3.868 -8.392 2.903 1.00 0.00 O ATOM 688 NE2 GLN A 44 4.583 -10.502 2.643 1.00 0.00 N ATOM 0 H GLN A 44 0.784 -8.427 -0.242 1.00 0.00 H new ATOM 0 HA GLN A 44 1.275 -11.272 -0.418 1.00 0.00 H new ATOM 0 HB2 GLN A 44 1.087 -9.413 1.978 1.00 0.00 H new ATOM 0 HB3 GLN A 44 1.706 -11.052 1.995 1.00 0.00 H new ATOM 0 HG2 GLN A 44 3.493 -10.329 0.367 1.00 0.00 H new ATOM 0 HG3 GLN A 44 2.914 -8.682 0.529 1.00 0.00 H new ATOM 0 HE21 GLN A 44 4.543 -11.363 2.097 1.00 0.00 H new ATOM 0 HE22 GLN A 44 5.181 -10.448 3.467 1.00 0.00 H new ATOM 697 N GLU A 45 -1.589 -10.105 0.560 1.00 0.00 N ATOM 698 CA GLU A 45 -2.956 -10.467 0.920 1.00 0.00 C ATOM 699 C GLU A 45 -3.676 -11.149 -0.242 1.00 0.00 C ATOM 700 O GLU A 45 -4.284 -12.206 -0.074 1.00 0.00 O ATOM 701 CB GLU A 45 -3.741 -9.223 1.356 1.00 0.00 C ATOM 702 CG GLU A 45 -3.278 -8.636 2.680 1.00 0.00 C ATOM 703 CD GLU A 45 -4.009 -7.356 3.041 1.00 0.00 C ATOM 704 OE1 GLU A 45 -5.250 -7.387 3.174 1.00 0.00 O ATOM 705 OE2 GLU A 45 -3.346 -6.308 3.180 1.00 0.00 O ATOM 0 H GLU A 45 -1.467 -9.125 0.306 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.903 -11.171 1.751 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.654 -8.461 0.582 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.797 -9.480 1.433 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -3.428 -9.371 3.471 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -2.208 -8.436 2.630 1.00 0.00 H new ATOM 712 N ARG A 46 -3.598 -10.541 -1.417 1.00 0.00 N ATOM 713 CA ARG A 46 -4.329 -11.028 -2.580 1.00 0.00 C ATOM 714 C ARG A 46 -3.544 -12.105 -3.334 1.00 0.00 C ATOM 715 O ARG A 46 -4.087 -13.164 -3.654 1.00 0.00 O ATOM 716 CB ARG A 46 -4.668 -9.852 -3.500 1.00 0.00 C ATOM 717 CG ARG A 46 -5.363 -10.241 -4.795 1.00 0.00 C ATOM 718 CD ARG A 46 -6.600 -11.099 -4.559 1.00 0.00 C ATOM 719 NE ARG A 46 -7.618 -10.430 -3.754 1.00 0.00 N ATOM 720 CZ ARG A 46 -8.743 -9.920 -4.253 1.00 0.00 C ATOM 721 NH1 ARG A 46 -8.908 -9.825 -5.565 1.00 0.00 N ATOM 722 NH2 ARG A 46 -9.689 -9.476 -3.436 1.00 0.00 N ATOM 0 H ARG A 46 -3.035 -9.708 -1.591 1.00 0.00 H new ATOM 0 HA ARG A 46 -5.253 -11.493 -2.236 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.305 -9.155 -2.956 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -3.748 -9.320 -3.742 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -5.649 -9.339 -5.335 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.663 -10.785 -5.430 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.031 -11.376 -5.521 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.304 -12.024 -4.064 1.00 0.00 H new ATOM 0 HE ARG A 46 -7.458 -10.348 -2.750 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -8.172 -10.143 -6.196 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -9.771 -9.434 -5.944 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -9.555 -9.525 -2.426 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -10.550 -9.085 -3.818 1.00 0.00 H new ATOM 736 N TYR A 47 -2.277 -11.836 -3.620 1.00 0.00 N ATOM 737 CA TYR A 47 -1.445 -12.797 -4.338 1.00 0.00 C ATOM 738 C TYR A 47 -0.785 -13.767 -3.370 1.00 0.00 C ATOM 739 O TYR A 47 -0.777 -14.978 -3.596 1.00 0.00 O ATOM 740 CB TYR A 47 -0.373 -12.086 -5.166 1.00 0.00 C ATOM 741 CG TYR A 47 -0.865 -11.554 -6.493 1.00 0.00 C ATOM 742 CD1 TYR A 47 -1.430 -10.289 -6.598 1.00 0.00 C ATOM 743 CD2 TYR A 47 -0.750 -12.318 -7.648 1.00 0.00 C ATOM 744 CE1 TYR A 47 -1.868 -9.806 -7.817 1.00 0.00 C ATOM 745 CE2 TYR A 47 -1.184 -11.839 -8.869 1.00 0.00 C ATOM 746 CZ TYR A 47 -1.741 -10.583 -8.948 1.00 0.00 C ATOM 747 OH TYR A 47 -2.178 -10.107 -10.166 1.00 0.00 O ATOM 0 H TYR A 47 -1.804 -10.968 -3.369 1.00 0.00 H new ATOM 0 HA TYR A 47 -2.094 -13.355 -5.013 1.00 0.00 H new ATOM 0 HB2 TYR A 47 0.031 -11.258 -4.583 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.449 -12.779 -5.347 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -1.528 -9.675 -5.715 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -0.313 -13.304 -7.590 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.309 -8.822 -7.883 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.087 -12.447 -9.756 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.013 -10.780 -10.859 1.00 0.00 H new ATOM 757 N GLY A 48 -0.234 -13.227 -2.292 1.00 0.00 N ATOM 758 CA GLY A 48 0.436 -14.052 -1.306 1.00 0.00 C ATOM 759 C GLY A 48 1.914 -14.192 -1.593 1.00 0.00 C ATOM 760 O GLY A 48 2.496 -15.256 -1.394 1.00 0.00 O ATOM 0 H GLY A 48 -0.239 -12.229 -2.082 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.299 -13.617 -0.316 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -0.025 -15.040 -1.287 1.00 0.00 H new ATOM 764 N TRP A 49 2.526 -13.110 -2.051 1.00 0.00 N ATOM 765 CA TRP A 49 3.936 -13.130 -2.410 1.00 0.00 C ATOM 766 C TRP A 49 4.822 -12.936 -1.193 1.00 0.00 C ATOM 767 O TRP A 49 4.362 -12.505 -0.131 1.00 0.00 O ATOM 768 CB TRP A 49 4.259 -12.039 -3.433 1.00 0.00 C ATOM 769 CG TRP A 49 3.693 -12.288 -4.794 1.00 0.00 C ATOM 770 CD1 TRP A 49 3.398 -13.497 -5.354 1.00 0.00 C ATOM 771 CD2 TRP A 49 3.379 -11.299 -5.776 1.00 0.00 C ATOM 772 NE1 TRP A 49 2.908 -13.315 -6.623 1.00 0.00 N ATOM 773 CE2 TRP A 49 2.888 -11.976 -6.906 1.00 0.00 C ATOM 774 CE3 TRP A 49 3.461 -9.907 -5.809 1.00 0.00 C ATOM 775 CZ2 TRP A 49 2.483 -11.310 -8.056 1.00 0.00 C ATOM 776 CZ3 TRP A 49 3.058 -9.245 -6.953 1.00 0.00 C ATOM 777 CH2 TRP A 49 2.574 -9.948 -8.061 1.00 0.00 C ATOM 0 H TRP A 49 2.069 -12.208 -2.183 1.00 0.00 H new ATOM 0 HA TRP A 49 4.136 -14.109 -2.845 1.00 0.00 H new ATOM 0 HB2 TRP A 49 3.880 -11.086 -3.063 1.00 0.00 H new ATOM 0 HB3 TRP A 49 5.342 -11.942 -3.514 1.00 0.00 H new ATOM 0 HD1 TRP A 49 3.530 -14.454 -4.871 1.00 0.00 H new ATOM 0 HE1 TRP A 49 2.607 -14.058 -7.254 1.00 0.00 H new ATOM 0 HE3 TRP A 49 3.832 -9.357 -4.957 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 2.110 -11.850 -8.914 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 3.118 -8.167 -6.992 1.00 0.00 H new ATOM 0 HH2 TRP A 49 2.265 -9.401 -8.940 1.00 0.00 H new ATOM 788 N SER A 50 6.091 -13.270 -1.358 1.00 0.00 N ATOM 789 CA SER A 50 7.087 -13.040 -0.332 1.00 0.00 C ATOM 790 C SER A 50 7.337 -11.544 -0.178 1.00 0.00 C ATOM 791 O SER A 50 7.067 -10.764 -1.099 1.00 0.00 O ATOM 792 CB SER A 50 8.375 -13.769 -0.701 1.00 0.00 C ATOM 793 OG SER A 50 8.111 -15.133 -1.000 1.00 0.00 O ATOM 0 H SER A 50 6.456 -13.706 -2.205 1.00 0.00 H new ATOM 0 HA SER A 50 6.727 -13.427 0.621 1.00 0.00 H new ATOM 0 HB2 SER A 50 8.839 -13.286 -1.561 1.00 0.00 H new ATOM 0 HB3 SER A 50 9.085 -13.703 0.123 1.00 0.00 H new ATOM 0 HG SER A 50 8.948 -15.584 -1.236 1.00 0.00 H new ATOM 799 N LYS A 51 7.855 -11.155 0.978 1.00 0.00 N ATOM 800 CA LYS A 51 8.044 -9.748 1.308 1.00 0.00 C ATOM 801 C LYS A 51 8.928 -9.053 0.275 1.00 0.00 C ATOM 802 O LYS A 51 8.535 -8.047 -0.317 1.00 0.00 O ATOM 803 CB LYS A 51 8.668 -9.616 2.698 1.00 0.00 C ATOM 804 CG LYS A 51 8.566 -8.217 3.284 1.00 0.00 C ATOM 805 CD LYS A 51 7.117 -7.814 3.503 1.00 0.00 C ATOM 806 CE LYS A 51 7.007 -6.480 4.223 1.00 0.00 C ATOM 807 NZ LYS A 51 5.591 -6.118 4.494 1.00 0.00 N ATOM 0 H LYS A 51 8.155 -11.800 1.710 1.00 0.00 H new ATOM 0 HA LYS A 51 7.067 -9.265 1.301 1.00 0.00 H new ATOM 0 HB2 LYS A 51 8.181 -10.319 3.373 1.00 0.00 H new ATOM 0 HB3 LYS A 51 9.718 -9.902 2.643 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.104 -8.177 4.231 1.00 0.00 H new ATOM 0 HG3 LYS A 51 9.047 -7.504 2.614 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.607 -7.752 2.541 1.00 0.00 H new ATOM 0 HD3 LYS A 51 6.609 -8.584 4.084 1.00 0.00 H new ATOM 0 HE2 LYS A 51 7.557 -6.527 5.163 1.00 0.00 H new ATOM 0 HE3 LYS A 51 7.473 -5.701 3.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 5.404 -5.158 4.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.962 -6.792 4.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.414 -6.150 5.518 1.00 0.00 H new ATOM 821 N GLU A 52 10.109 -9.614 0.042 1.00 0.00 N ATOM 822 CA GLU A 52 11.072 -9.021 -0.881 1.00 0.00 C ATOM 823 C GLU A 52 10.538 -9.042 -2.311 1.00 0.00 C ATOM 824 O GLU A 52 10.702 -8.077 -3.055 1.00 0.00 O ATOM 825 CB GLU A 52 12.408 -9.764 -0.815 1.00 0.00 C ATOM 826 CG GLU A 52 13.007 -9.823 0.581 1.00 0.00 C ATOM 827 CD GLU A 52 14.255 -10.682 0.644 1.00 0.00 C ATOM 828 OE1 GLU A 52 14.140 -11.916 0.481 1.00 0.00 O ATOM 829 OE2 GLU A 52 15.355 -10.132 0.852 1.00 0.00 O ATOM 0 H GLU A 52 10.424 -10.480 0.480 1.00 0.00 H new ATOM 0 HA GLU A 52 11.228 -7.985 -0.582 1.00 0.00 H new ATOM 0 HB2 GLU A 52 12.267 -10.780 -1.183 1.00 0.00 H new ATOM 0 HB3 GLU A 52 13.117 -9.278 -1.485 1.00 0.00 H new ATOM 0 HG2 GLU A 52 13.249 -8.813 0.912 1.00 0.00 H new ATOM 0 HG3 GLU A 52 12.264 -10.216 1.275 1.00 0.00 H new ATOM 836 N ARG A 53 9.885 -10.142 -2.680 1.00 0.00 N ATOM 837 CA ARG A 53 9.341 -10.300 -4.027 1.00 0.00 C ATOM 838 C ARG A 53 8.332 -9.200 -4.329 1.00 0.00 C ATOM 839 O ARG A 53 8.399 -8.555 -5.377 1.00 0.00 O ATOM 840 CB ARG A 53 8.669 -11.669 -4.185 1.00 0.00 C ATOM 841 CG ARG A 53 8.187 -11.949 -5.604 1.00 0.00 C ATOM 842 CD ARG A 53 7.447 -13.275 -5.702 1.00 0.00 C ATOM 843 NE ARG A 53 8.256 -14.402 -5.240 1.00 0.00 N ATOM 844 CZ ARG A 53 7.947 -15.679 -5.460 1.00 0.00 C ATOM 845 NH1 ARG A 53 6.903 -15.995 -6.218 1.00 0.00 N ATOM 846 NH2 ARG A 53 8.699 -16.641 -4.942 1.00 0.00 N ATOM 0 H ARG A 53 9.720 -10.938 -2.064 1.00 0.00 H new ATOM 0 HA ARG A 53 10.169 -10.229 -4.732 1.00 0.00 H new ATOM 0 HB2 ARG A 53 9.373 -12.447 -3.889 1.00 0.00 H new ATOM 0 HB3 ARG A 53 7.821 -11.730 -3.503 1.00 0.00 H new ATOM 0 HG2 ARG A 53 7.531 -11.142 -5.930 1.00 0.00 H new ATOM 0 HG3 ARG A 53 9.041 -11.959 -6.282 1.00 0.00 H new ATOM 0 HD2 ARG A 53 6.533 -13.222 -5.111 1.00 0.00 H new ATOM 0 HD3 ARG A 53 7.149 -13.446 -6.736 1.00 0.00 H new ATOM 0 HE ARG A 53 9.108 -14.198 -4.718 1.00 0.00 H new ATOM 0 HH11 ARG A 53 6.334 -15.258 -6.635 1.00 0.00 H new ATOM 0 HH12 ARG A 53 6.671 -16.974 -6.383 1.00 0.00 H new ATOM 0 HH21 ARG A 53 9.513 -16.403 -4.376 1.00 0.00 H new ATOM 0 HH22 ARG A 53 8.463 -17.619 -5.110 1.00 0.00 H new ATOM 860 N ALA A 54 7.406 -8.987 -3.400 1.00 0.00 N ATOM 861 CA ALA A 54 6.382 -7.967 -3.562 1.00 0.00 C ATOM 862 C ALA A 54 7.008 -6.585 -3.717 1.00 0.00 C ATOM 863 O ALA A 54 6.661 -5.838 -4.630 1.00 0.00 O ATOM 864 CB ALA A 54 5.424 -7.990 -2.380 1.00 0.00 C ATOM 0 H ALA A 54 7.346 -9.510 -2.526 1.00 0.00 H new ATOM 0 HA ALA A 54 5.822 -8.186 -4.471 1.00 0.00 H new ATOM 0 HB1 ALA A 54 4.663 -7.222 -2.514 1.00 0.00 H new ATOM 0 HB2 ALA A 54 4.946 -8.968 -2.318 1.00 0.00 H new ATOM 0 HB3 ALA A 54 5.976 -7.797 -1.460 1.00 0.00 H new ATOM 870 N GLU A 55 7.947 -6.261 -2.832 1.00 0.00 N ATOM 871 CA GLU A 55 8.623 -4.968 -2.865 1.00 0.00 C ATOM 872 C GLU A 55 9.359 -4.757 -4.186 1.00 0.00 C ATOM 873 O GLU A 55 9.282 -3.681 -4.782 1.00 0.00 O ATOM 874 CB GLU A 55 9.598 -4.850 -1.697 1.00 0.00 C ATOM 875 CG GLU A 55 8.911 -4.792 -0.343 1.00 0.00 C ATOM 876 CD GLU A 55 9.862 -4.448 0.781 1.00 0.00 C ATOM 877 OE1 GLU A 55 10.037 -3.242 1.067 1.00 0.00 O ATOM 878 OE2 GLU A 55 10.440 -5.372 1.385 1.00 0.00 O ATOM 0 H GLU A 55 8.257 -6.878 -2.082 1.00 0.00 H new ATOM 0 HA GLU A 55 7.862 -4.193 -2.776 1.00 0.00 H new ATOM 0 HB2 GLU A 55 10.280 -5.700 -1.715 1.00 0.00 H new ATOM 0 HB3 GLU A 55 10.204 -3.953 -1.828 1.00 0.00 H new ATOM 0 HG2 GLU A 55 8.112 -4.051 -0.377 1.00 0.00 H new ATOM 0 HG3 GLU A 55 8.444 -5.755 -0.136 1.00 0.00 H new ATOM 885 N GLN A 56 10.057 -5.793 -4.642 1.00 0.00 N ATOM 886 CA GLN A 56 10.785 -5.740 -5.909 1.00 0.00 C ATOM 887 C GLN A 56 9.863 -5.380 -7.071 1.00 0.00 C ATOM 888 O GLN A 56 10.262 -4.660 -7.986 1.00 0.00 O ATOM 889 CB GLN A 56 11.479 -7.076 -6.199 1.00 0.00 C ATOM 890 CG GLN A 56 12.709 -7.340 -5.341 1.00 0.00 C ATOM 891 CD GLN A 56 13.867 -6.407 -5.656 1.00 0.00 C ATOM 892 OE1 GLN A 56 13.676 -5.260 -6.061 1.00 0.00 O ATOM 893 NE2 GLN A 56 15.081 -6.891 -5.475 1.00 0.00 N ATOM 0 H GLN A 56 10.135 -6.684 -4.151 1.00 0.00 H new ATOM 0 HA GLN A 56 11.539 -4.959 -5.811 1.00 0.00 H new ATOM 0 HB2 GLN A 56 10.764 -7.884 -6.047 1.00 0.00 H new ATOM 0 HB3 GLN A 56 11.770 -7.101 -7.249 1.00 0.00 H new ATOM 0 HG2 GLN A 56 12.441 -7.235 -4.290 1.00 0.00 H new ATOM 0 HG3 GLN A 56 13.031 -8.371 -5.486 1.00 0.00 H new ATOM 0 HE21 GLN A 56 15.204 -7.846 -5.138 1.00 0.00 H new ATOM 0 HE22 GLN A 56 15.896 -6.310 -5.672 1.00 0.00 H new ATOM 902 N GLU A 57 8.634 -5.874 -7.037 1.00 0.00 N ATOM 903 CA GLU A 57 7.682 -5.593 -8.102 1.00 0.00 C ATOM 904 C GLU A 57 7.006 -4.238 -7.900 1.00 0.00 C ATOM 905 O GLU A 57 6.623 -3.580 -8.868 1.00 0.00 O ATOM 906 CB GLU A 57 6.652 -6.715 -8.213 1.00 0.00 C ATOM 907 CG GLU A 57 7.258 -8.014 -8.718 1.00 0.00 C ATOM 908 CD GLU A 57 6.234 -9.104 -8.950 1.00 0.00 C ATOM 909 OE1 GLU A 57 5.193 -8.822 -9.580 1.00 0.00 O ATOM 910 OE2 GLU A 57 6.489 -10.256 -8.541 1.00 0.00 O ATOM 0 H GLU A 57 8.274 -6.467 -6.289 1.00 0.00 H new ATOM 0 HA GLU A 57 8.232 -5.545 -9.042 1.00 0.00 H new ATOM 0 HB2 GLU A 57 6.198 -6.885 -7.237 1.00 0.00 H new ATOM 0 HB3 GLU A 57 5.853 -6.405 -8.886 1.00 0.00 H new ATOM 0 HG2 GLU A 57 7.789 -7.820 -9.650 1.00 0.00 H new ATOM 0 HG3 GLU A 57 7.996 -8.366 -7.997 1.00 0.00 H new ATOM 917 N VAL A 58 6.878 -3.813 -6.650 1.00 0.00 N ATOM 918 CA VAL A 58 6.354 -2.482 -6.350 1.00 0.00 C ATOM 919 C VAL A 58 7.295 -1.407 -6.894 1.00 0.00 C ATOM 920 O VAL A 58 6.863 -0.474 -7.571 1.00 0.00 O ATOM 921 CB VAL A 58 6.147 -2.273 -4.832 1.00 0.00 C ATOM 922 CG1 VAL A 58 5.785 -0.826 -4.520 1.00 0.00 C ATOM 923 CG2 VAL A 58 5.068 -3.207 -4.312 1.00 0.00 C ATOM 0 H VAL A 58 7.128 -4.365 -5.830 1.00 0.00 H new ATOM 0 HA VAL A 58 5.382 -2.398 -6.837 1.00 0.00 H new ATOM 0 HB VAL A 58 7.087 -2.503 -4.330 1.00 0.00 H new ATOM 0 HG11 VAL A 58 5.646 -0.709 -3.445 1.00 0.00 H new ATOM 0 HG12 VAL A 58 6.588 -0.170 -4.855 1.00 0.00 H new ATOM 0 HG13 VAL A 58 4.862 -0.562 -5.036 1.00 0.00 H new ATOM 0 HG21 VAL A 58 4.934 -3.048 -3.242 1.00 0.00 H new ATOM 0 HG22 VAL A 58 4.130 -3.004 -4.829 1.00 0.00 H new ATOM 0 HG23 VAL A 58 5.364 -4.241 -4.491 1.00 0.00 H new ATOM 933 N ARG A 59 8.585 -1.559 -6.619 1.00 0.00 N ATOM 934 CA ARG A 59 9.583 -0.608 -7.102 1.00 0.00 C ATOM 935 C ARG A 59 9.805 -0.768 -8.606 1.00 0.00 C ATOM 936 O ARG A 59 10.410 0.089 -9.252 1.00 0.00 O ATOM 937 CB ARG A 59 10.899 -0.774 -6.337 1.00 0.00 C ATOM 938 CG ARG A 59 11.521 -2.154 -6.465 1.00 0.00 C ATOM 939 CD ARG A 59 12.672 -2.339 -5.489 1.00 0.00 C ATOM 940 NE ARG A 59 12.242 -2.186 -4.098 1.00 0.00 N ATOM 941 CZ ARG A 59 12.632 -2.975 -3.098 1.00 0.00 C ATOM 942 NH1 ARG A 59 13.404 -4.029 -3.338 1.00 0.00 N ATOM 943 NH2 ARG A 59 12.225 -2.719 -1.862 1.00 0.00 N ATOM 0 H ARG A 59 8.965 -2.328 -6.067 1.00 0.00 H new ATOM 0 HA ARG A 59 9.208 0.400 -6.923 1.00 0.00 H new ATOM 0 HB2 ARG A 59 11.612 -0.031 -6.696 1.00 0.00 H new ATOM 0 HB3 ARG A 59 10.723 -0.563 -5.282 1.00 0.00 H new ATOM 0 HG2 ARG A 59 10.762 -2.915 -6.282 1.00 0.00 H new ATOM 0 HG3 ARG A 59 11.880 -2.300 -7.484 1.00 0.00 H new ATOM 0 HD2 ARG A 59 13.109 -3.328 -5.627 1.00 0.00 H new ATOM 0 HD3 ARG A 59 13.454 -1.612 -5.709 1.00 0.00 H new ATOM 0 HE ARG A 59 11.600 -1.424 -3.880 1.00 0.00 H new ATOM 0 HH11 ARG A 59 13.701 -4.237 -4.291 1.00 0.00 H new ATOM 0 HH12 ARG A 59 13.700 -4.630 -2.569 1.00 0.00 H new ATOM 0 HH21 ARG A 59 11.616 -1.921 -1.681 1.00 0.00 H new ATOM 0 HH22 ARG A 59 12.521 -3.320 -1.093 1.00 0.00 H new ATOM 957 N ASP A 60 9.309 -1.866 -9.162 1.00 0.00 N ATOM 958 CA ASP A 60 9.374 -2.088 -10.602 1.00 0.00 C ATOM 959 C ASP A 60 8.223 -1.364 -11.287 1.00 0.00 C ATOM 960 O ASP A 60 8.346 -0.894 -12.417 1.00 0.00 O ATOM 961 CB ASP A 60 9.323 -3.581 -10.930 1.00 0.00 C ATOM 962 CG ASP A 60 9.500 -3.850 -12.412 1.00 0.00 C ATOM 963 OD1 ASP A 60 10.594 -3.577 -12.939 1.00 0.00 O ATOM 964 OD2 ASP A 60 8.550 -4.347 -13.053 1.00 0.00 O ATOM 0 H ASP A 60 8.858 -2.616 -8.639 1.00 0.00 H new ATOM 0 HA ASP A 60 10.321 -1.692 -10.969 1.00 0.00 H new ATOM 0 HB2 ASP A 60 10.103 -4.100 -10.373 1.00 0.00 H new ATOM 0 HB3 ASP A 60 8.369 -3.991 -10.600 1.00 0.00 H new ATOM 969 N PHE A 61 7.104 -1.272 -10.579 1.00 0.00 N ATOM 970 CA PHE A 61 5.945 -0.533 -11.056 1.00 0.00 C ATOM 971 C PHE A 61 6.302 0.943 -11.233 1.00 0.00 C ATOM 972 O PHE A 61 5.939 1.561 -12.231 1.00 0.00 O ATOM 973 CB PHE A 61 4.782 -0.700 -10.068 1.00 0.00 C ATOM 974 CG PHE A 61 3.541 0.082 -10.414 1.00 0.00 C ATOM 975 CD1 PHE A 61 2.733 -0.299 -11.476 1.00 0.00 C ATOM 976 CD2 PHE A 61 3.174 1.188 -9.663 1.00 0.00 C ATOM 977 CE1 PHE A 61 1.589 0.415 -11.784 1.00 0.00 C ATOM 978 CE2 PHE A 61 2.030 1.903 -9.966 1.00 0.00 C ATOM 979 CZ PHE A 61 1.236 1.515 -11.026 1.00 0.00 C ATOM 0 H PHE A 61 6.976 -1.705 -9.664 1.00 0.00 H new ATOM 0 HA PHE A 61 5.637 -0.928 -12.024 1.00 0.00 H new ATOM 0 HB2 PHE A 61 4.523 -1.757 -10.009 1.00 0.00 H new ATOM 0 HB3 PHE A 61 5.120 -0.398 -9.077 1.00 0.00 H new ATOM 0 HD1 PHE A 61 3.000 -1.162 -12.068 1.00 0.00 H new ATOM 0 HD2 PHE A 61 3.790 1.495 -8.830 1.00 0.00 H new ATOM 0 HE1 PHE A 61 0.972 0.113 -12.617 1.00 0.00 H new ATOM 0 HE2 PHE A 61 1.758 2.764 -9.374 1.00 0.00 H new ATOM 0 HZ PHE A 61 0.340 2.070 -11.263 1.00 0.00 H new ATOM 989 N SER A 62 7.049 1.482 -10.273 1.00 0.00 N ATOM 990 CA SER A 62 7.479 2.877 -10.316 1.00 0.00 C ATOM 991 C SER A 62 8.511 3.114 -11.422 1.00 0.00 C ATOM 992 O SER A 62 8.745 4.254 -11.830 1.00 0.00 O ATOM 993 CB SER A 62 8.060 3.281 -8.959 1.00 0.00 C ATOM 994 OG SER A 62 7.121 3.047 -7.924 1.00 0.00 O ATOM 0 H SER A 62 7.371 0.970 -9.451 1.00 0.00 H new ATOM 0 HA SER A 62 6.608 3.493 -10.538 1.00 0.00 H new ATOM 0 HB2 SER A 62 8.971 2.716 -8.765 1.00 0.00 H new ATOM 0 HB3 SER A 62 8.336 4.335 -8.975 1.00 0.00 H new ATOM 0 HG SER A 62 7.510 3.309 -7.064 1.00 0.00 H new ATOM 1000 N ASP A 63 9.116 2.033 -11.908 1.00 0.00 N ATOM 1001 CA ASP A 63 10.125 2.127 -12.962 1.00 0.00 C ATOM 1002 C ASP A 63 9.473 2.446 -14.301 1.00 0.00 C ATOM 1003 O ASP A 63 10.060 3.126 -15.142 1.00 0.00 O ATOM 1004 CB ASP A 63 10.932 0.824 -13.060 1.00 0.00 C ATOM 1005 CG ASP A 63 11.915 0.818 -14.220 1.00 0.00 C ATOM 1006 OD1 ASP A 63 12.856 1.638 -14.216 1.00 0.00 O ATOM 1007 OD2 ASP A 63 11.754 -0.014 -15.141 1.00 0.00 O ATOM 0 H ASP A 63 8.926 1.083 -11.590 1.00 0.00 H new ATOM 0 HA ASP A 63 10.808 2.937 -12.706 1.00 0.00 H new ATOM 0 HB2 ASP A 63 11.477 0.670 -12.129 1.00 0.00 H new ATOM 0 HB3 ASP A 63 10.245 -0.015 -13.169 1.00 0.00 H new ATOM 1012 N ARG A 64 8.246 1.972 -14.485 1.00 0.00 N ATOM 1013 CA ARG A 64 7.513 2.227 -15.715 1.00 0.00 C ATOM 1014 C ARG A 64 6.235 3.011 -15.420 1.00 0.00 C ATOM 1015 O ARG A 64 5.131 2.458 -15.408 1.00 0.00 O ATOM 1016 CB ARG A 64 7.185 0.916 -16.442 1.00 0.00 C ATOM 1017 CG ARG A 64 6.435 1.119 -17.751 1.00 0.00 C ATOM 1018 CD ARG A 64 6.091 -0.197 -18.427 1.00 0.00 C ATOM 1019 NE ARG A 64 7.264 -0.847 -19.010 1.00 0.00 N ATOM 1020 CZ ARG A 64 7.359 -1.184 -20.296 1.00 0.00 C ATOM 1021 NH1 ARG A 64 6.365 -0.908 -21.134 1.00 0.00 N ATOM 1022 NH2 ARG A 64 8.452 -1.784 -20.753 1.00 0.00 N ATOM 0 H ARG A 64 7.741 1.411 -13.799 1.00 0.00 H new ATOM 0 HA ARG A 64 8.146 2.826 -16.370 1.00 0.00 H new ATOM 0 HB2 ARG A 64 8.112 0.379 -16.643 1.00 0.00 H new ATOM 0 HB3 ARG A 64 6.588 0.285 -15.784 1.00 0.00 H new ATOM 0 HG2 ARG A 64 5.519 1.677 -17.560 1.00 0.00 H new ATOM 0 HG3 ARG A 64 7.042 1.724 -18.425 1.00 0.00 H new ATOM 0 HD2 ARG A 64 5.632 -0.867 -17.700 1.00 0.00 H new ATOM 0 HD3 ARG A 64 5.352 -0.019 -19.208 1.00 0.00 H new ATOM 0 HE ARG A 64 8.054 -1.054 -18.398 1.00 0.00 H new ATOM 0 HH11 ARG A 64 5.527 -0.437 -20.793 1.00 0.00 H new ATOM 0 HH12 ARG A 64 6.440 -1.167 -22.118 1.00 0.00 H new ATOM 0 HH21 ARG A 64 9.224 -1.989 -20.119 1.00 0.00 H new ATOM 0 HH22 ARG A 64 8.519 -2.040 -21.738 1.00 0.00 H new ATOM 1036 N LEU A 65 6.405 4.293 -15.142 1.00 0.00 N ATOM 1037 CA LEU A 65 5.283 5.192 -14.905 1.00 0.00 C ATOM 1038 C LEU A 65 5.557 6.542 -15.547 1.00 0.00 C ATOM 1039 O LEU A 65 5.995 7.463 -14.829 1.00 0.00 O ATOM 1040 CB LEU A 65 5.029 5.376 -13.402 1.00 0.00 C ATOM 1041 CG LEU A 65 4.366 4.195 -12.690 1.00 0.00 C ATOM 1042 CD1 LEU A 65 4.244 4.482 -11.204 1.00 0.00 C ATOM 1043 CD2 LEU A 65 2.998 3.911 -13.289 1.00 0.00 C ATOM 1044 OXT LEU A 65 5.361 6.669 -16.772 1.00 0.00 O ATOM 0 H LEU A 65 7.319 4.740 -15.074 1.00 0.00 H new ATOM 0 HA LEU A 65 4.393 4.748 -15.352 1.00 0.00 H new ATOM 0 HB2 LEU A 65 5.982 5.582 -12.914 1.00 0.00 H new ATOM 0 HB3 LEU A 65 4.403 6.257 -13.264 1.00 0.00 H new ATOM 0 HG LEU A 65 4.990 3.312 -12.826 1.00 0.00 H new ATOM 0 HD11 LEU A 65 3.771 3.635 -10.707 1.00 0.00 H new ATOM 0 HD12 LEU A 65 5.236 4.642 -10.782 1.00 0.00 H new ATOM 0 HD13 LEU A 65 3.637 5.375 -11.055 1.00 0.00 H new ATOM 0 HD21 LEU A 65 2.542 3.068 -12.770 1.00 0.00 H new ATOM 0 HD22 LEU A 65 2.364 4.791 -13.180 1.00 0.00 H new ATOM 0 HD23 LEU A 65 3.107 3.670 -14.347 1.00 0.00 H new