USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=13 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 68:sc= 1.78 USER MOD Set 1.2: A 42 LYS NZ :NH3+ -140:sc= 1.19 (180deg=0.113) USER MOD Set 2.1: A 9 LYS NZ :NH3+ 160:sc= 1.17 (180deg=-0.352) USER MOD Set 2.2: A 12 GLN : amide:sc= 1.09 K(o=2.3,f=-7.8!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -169:sc= -0.0043 (180deg=-0.13) USER MOD Single : A 14 THR OG1 : rot -77:sc= 1.2 USER MOD Single : A 16 LYS NZ :NH3+ 142:sc= -0.122 (180deg=-0.466) USER MOD Single : A 18 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0256) USER MOD Single : A 25 THR OG1 : rot -62:sc= 1.12 USER MOD Single : A 30 GLN : amide:sc= -0.0925 X(o=-0.093,f=0.25) USER MOD Single : A 35 HIS : no HE2:sc= -1.6 K(o=-0.73,f=-9.5!) USER MOD Single : A 44 GLN : amide:sc= -1.31 X(o=-1.3,f=-1.4) USER MOD Single : A 47 TYR OH : rot 180:sc= -0.73 USER MOD Single : A 50 SER OG : rot -113:sc= 1.22 USER MOD Single : A 51 LYS NZ :NH3+ 141:sc= 0.397 (180deg=-0.838!) USER MOD Single : A 56 GLN : amide:sc= -1.27! K(o=-1.3!,f=-0.008) USER MOD Single : A 62 SER OG : rot 70:sc= 0.454 USER MOD ----------------------------------------------------------------- ATOM 55 N VAL A 5 6.518 6.648 -4.720 1.00 0.00 N ATOM 56 CA VAL A 5 5.881 7.520 -5.697 1.00 0.00 C ATOM 57 C VAL A 5 4.378 7.259 -5.711 1.00 0.00 C ATOM 58 O VAL A 5 3.604 8.010 -6.298 1.00 0.00 O ATOM 59 CB VAL A 5 6.456 7.321 -7.116 1.00 0.00 C ATOM 60 CG1 VAL A 5 7.936 7.670 -7.145 1.00 0.00 C ATOM 61 CG2 VAL A 5 6.229 5.896 -7.601 1.00 0.00 C ATOM 0 HA VAL A 5 6.082 8.550 -5.402 1.00 0.00 H new ATOM 0 HB VAL A 5 5.930 7.994 -7.793 1.00 0.00 H new ATOM 0 HG11 VAL A 5 8.325 7.524 -8.153 1.00 0.00 H new ATOM 0 HG12 VAL A 5 8.070 8.711 -6.852 1.00 0.00 H new ATOM 0 HG13 VAL A 5 8.476 7.025 -6.451 1.00 0.00 H new ATOM 0 HG21 VAL A 5 6.643 5.782 -8.603 1.00 0.00 H new ATOM 0 HG22 VAL A 5 6.721 5.198 -6.923 1.00 0.00 H new ATOM 0 HG23 VAL A 5 5.160 5.686 -7.625 1.00 0.00 H new ATOM 71 N ILE A 6 3.988 6.186 -5.032 1.00 0.00 N ATOM 72 CA ILE A 6 2.588 5.795 -4.921 1.00 0.00 C ATOM 73 C ILE A 6 1.978 6.418 -3.662 1.00 0.00 C ATOM 74 O ILE A 6 0.822 6.174 -3.318 1.00 0.00 O ATOM 75 CB ILE A 6 2.454 4.252 -4.857 1.00 0.00 C ATOM 76 CG1 ILE A 6 3.385 3.605 -5.885 1.00 0.00 C ATOM 77 CG2 ILE A 6 1.012 3.823 -5.110 1.00 0.00 C ATOM 78 CD1 ILE A 6 3.437 2.095 -5.794 1.00 0.00 C ATOM 0 H ILE A 6 4.632 5.564 -4.544 1.00 0.00 H new ATOM 0 HA ILE A 6 2.056 6.154 -5.802 1.00 0.00 H new ATOM 0 HB ILE A 6 2.739 3.921 -3.858 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.060 3.889 -6.886 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.391 4.003 -5.752 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.942 2.736 -5.060 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.363 4.264 -4.353 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.699 4.162 -6.098 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.117 1.708 -6.553 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.792 1.802 -4.806 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.440 1.686 -5.957 1.00 0.00 H new ATOM 90 N LYS A 7 2.778 7.225 -2.977 1.00 0.00 N ATOM 91 CA LYS A 7 2.331 7.903 -1.769 1.00 0.00 C ATOM 92 C LYS A 7 1.351 9.011 -2.133 1.00 0.00 C ATOM 93 O LYS A 7 0.480 9.383 -1.344 1.00 0.00 O ATOM 94 CB LYS A 7 3.533 8.471 -1.004 1.00 0.00 C ATOM 95 CG LYS A 7 3.204 8.950 0.402 1.00 0.00 C ATOM 96 CD LYS A 7 4.464 9.331 1.163 1.00 0.00 C ATOM 97 CE LYS A 7 4.161 9.677 2.612 1.00 0.00 C ATOM 98 NZ LYS A 7 5.397 10.000 3.370 1.00 0.00 N ATOM 0 H LYS A 7 3.743 7.426 -3.239 1.00 0.00 H new ATOM 0 HA LYS A 7 1.824 7.187 -1.123 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.307 7.705 -0.944 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.951 9.303 -1.571 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.535 9.809 0.349 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.674 8.165 0.941 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.175 8.506 1.127 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.939 10.183 0.677 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.479 10.527 2.648 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.651 8.839 3.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.151 10.231 4.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.037 9.180 3.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.870 10.816 2.931 1.00 0.00 H new ATOM 112 N GLY A 8 1.495 9.521 -3.343 1.00 0.00 N ATOM 113 CA GLY A 8 0.586 10.522 -3.842 1.00 0.00 C ATOM 114 C GLY A 8 -0.133 10.034 -5.078 1.00 0.00 C ATOM 115 O GLY A 8 0.344 9.118 -5.747 1.00 0.00 O ATOM 0 H GLY A 8 2.234 9.255 -3.994 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.141 10.775 -3.070 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.136 11.434 -4.073 1.00 0.00 H new ATOM 119 N LYS A 9 -1.288 10.632 -5.369 1.00 0.00 N ATOM 120 CA LYS A 9 -2.072 10.286 -6.555 1.00 0.00 C ATOM 121 C LYS A 9 -2.592 8.850 -6.461 1.00 0.00 C ATOM 122 O LYS A 9 -2.838 8.202 -7.480 1.00 0.00 O ATOM 123 CB LYS A 9 -1.231 10.472 -7.826 1.00 0.00 C ATOM 124 CG LYS A 9 -0.608 11.857 -7.937 1.00 0.00 C ATOM 125 CD LYS A 9 0.433 11.923 -9.042 1.00 0.00 C ATOM 126 CE LYS A 9 -0.199 11.867 -10.423 1.00 0.00 C ATOM 127 NZ LYS A 9 -1.083 13.037 -10.678 1.00 0.00 N ATOM 0 H LYS A 9 -1.704 11.365 -4.794 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.930 10.956 -6.606 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.440 9.723 -7.843 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.859 10.292 -8.699 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.389 12.592 -8.130 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.146 12.125 -6.987 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.008 12.844 -8.944 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.134 11.096 -8.930 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.585 11.833 -11.180 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.777 10.948 -10.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.221 13.151 -11.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.004 12.883 -10.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.643 13.896 -10.291 1.00 0.00 H new ATOM 141 N TRP A 10 -2.787 8.384 -5.225 1.00 0.00 N ATOM 142 CA TRP A 10 -3.272 7.028 -4.950 1.00 0.00 C ATOM 143 C TRP A 10 -4.527 6.701 -5.757 1.00 0.00 C ATOM 144 O TRP A 10 -4.644 5.611 -6.312 1.00 0.00 O ATOM 145 CB TRP A 10 -3.536 6.875 -3.442 1.00 0.00 C ATOM 146 CG TRP A 10 -4.329 5.654 -3.046 1.00 0.00 C ATOM 147 CD1 TRP A 10 -5.619 5.640 -2.595 1.00 0.00 C ATOM 148 CD2 TRP A 10 -3.893 4.284 -3.051 1.00 0.00 C ATOM 149 NE1 TRP A 10 -6.009 4.356 -2.310 1.00 0.00 N ATOM 150 CE2 TRP A 10 -4.973 3.505 -2.586 1.00 0.00 C ATOM 151 CE3 TRP A 10 -2.701 3.637 -3.399 1.00 0.00 C ATOM 152 CZ2 TRP A 10 -4.897 2.120 -2.458 1.00 0.00 C ATOM 153 CZ3 TRP A 10 -2.630 2.258 -3.277 1.00 0.00 C ATOM 154 CH2 TRP A 10 -3.720 1.513 -2.807 1.00 0.00 C ATOM 0 H TRP A 10 -2.613 8.936 -4.385 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.503 6.319 -5.257 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -2.578 6.849 -2.923 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.065 7.761 -3.091 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.242 6.515 -2.480 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -6.923 4.080 -1.951 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -1.853 4.202 -3.756 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.737 1.545 -2.096 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -1.718 1.748 -3.549 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.630 0.440 -2.718 1.00 0.00 H new ATOM 165 N LYS A 11 -5.443 7.658 -5.858 1.00 0.00 N ATOM 166 CA LYS A 11 -6.710 7.425 -6.543 1.00 0.00 C ATOM 167 C LYS A 11 -6.513 7.309 -8.053 1.00 0.00 C ATOM 168 O LYS A 11 -7.250 6.589 -8.726 1.00 0.00 O ATOM 169 CB LYS A 11 -7.728 8.528 -6.224 1.00 0.00 C ATOM 170 CG LYS A 11 -8.296 8.462 -4.810 1.00 0.00 C ATOM 171 CD LYS A 11 -7.304 8.963 -3.772 1.00 0.00 C ATOM 172 CE LYS A 11 -7.809 8.730 -2.356 1.00 0.00 C ATOM 173 NZ LYS A 11 -9.157 9.314 -2.136 1.00 0.00 N ATOM 0 H LYS A 11 -5.333 8.598 -5.477 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.104 6.478 -6.175 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.253 9.498 -6.368 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.550 8.466 -6.937 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.207 9.058 -4.757 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.574 7.434 -4.579 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.349 8.456 -3.906 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.124 10.027 -3.924 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.842 7.659 -2.156 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.106 9.165 -1.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.381 9.297 -1.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.170 10.296 -2.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.865 8.758 -2.656 1.00 0.00 H new ATOM 187 N GLN A 12 -5.504 7.991 -8.581 1.00 0.00 N ATOM 188 CA GLN A 12 -5.218 7.945 -10.013 1.00 0.00 C ATOM 189 C GLN A 12 -4.438 6.686 -10.370 1.00 0.00 C ATOM 190 O GLN A 12 -4.686 6.056 -11.400 1.00 0.00 O ATOM 191 CB GLN A 12 -4.419 9.173 -10.456 1.00 0.00 C ATOM 192 CG GLN A 12 -5.196 10.475 -10.402 1.00 0.00 C ATOM 193 CD GLN A 12 -4.401 11.635 -10.968 1.00 0.00 C ATOM 194 OE1 GLN A 12 -3.679 12.324 -10.246 1.00 0.00 O ATOM 195 NE2 GLN A 12 -4.513 11.849 -12.271 1.00 0.00 N ATOM 0 H GLN A 12 -4.870 8.582 -8.042 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.175 7.937 -10.534 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -3.535 9.264 -9.825 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.067 9.015 -11.476 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.126 10.366 -10.961 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.468 10.692 -9.369 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.122 11.256 -12.835 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.990 12.607 -12.710 1.00 0.00 H new ATOM 204 N LEU A 13 -3.506 6.316 -9.504 1.00 0.00 N ATOM 205 CA LEU A 13 -2.614 5.195 -9.767 1.00 0.00 C ATOM 206 C LEU A 13 -3.348 3.859 -9.676 1.00 0.00 C ATOM 207 O LEU A 13 -2.838 2.841 -10.147 1.00 0.00 O ATOM 208 CB LEU A 13 -1.434 5.222 -8.793 1.00 0.00 C ATOM 209 CG LEU A 13 -0.532 6.456 -8.902 1.00 0.00 C ATOM 210 CD1 LEU A 13 0.557 6.417 -7.843 1.00 0.00 C ATOM 211 CD2 LEU A 13 0.080 6.550 -10.293 1.00 0.00 C ATOM 0 H LEU A 13 -3.347 6.778 -8.609 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.240 5.297 -10.786 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.821 5.162 -7.776 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.827 4.331 -8.956 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.143 7.343 -8.734 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.187 7.301 -7.936 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.101 6.399 -6.853 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.165 5.522 -7.979 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.717 7.432 -10.351 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.676 5.659 -10.489 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.714 6.626 -11.036 1.00 0.00 H new ATOM 223 N THR A 14 -4.545 3.877 -9.087 1.00 0.00 N ATOM 224 CA THR A 14 -5.364 2.672 -8.949 1.00 0.00 C ATOM 225 C THR A 14 -5.481 1.925 -10.275 1.00 0.00 C ATOM 226 O THR A 14 -5.239 0.722 -10.340 1.00 0.00 O ATOM 227 CB THR A 14 -6.785 3.007 -8.449 1.00 0.00 C ATOM 228 OG1 THR A 14 -7.396 3.980 -9.313 1.00 0.00 O ATOM 229 CG2 THR A 14 -6.756 3.535 -7.025 1.00 0.00 C ATOM 0 H THR A 14 -4.970 4.718 -8.696 1.00 0.00 H new ATOM 0 HA THR A 14 -4.862 2.040 -8.216 1.00 0.00 H new ATOM 0 HB THR A 14 -7.371 2.088 -8.463 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.031 4.868 -9.115 1.00 0.00 H new ATOM 0 HG21 THR A 14 -7.771 3.762 -6.700 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.325 2.781 -6.366 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.151 4.441 -6.985 1.00 0.00 H new ATOM 237 N GLY A 15 -5.828 2.661 -11.325 1.00 0.00 N ATOM 238 CA GLY A 15 -6.014 2.070 -12.637 1.00 0.00 C ATOM 239 C GLY A 15 -4.799 1.305 -13.120 1.00 0.00 C ATOM 240 O GLY A 15 -4.927 0.195 -13.624 1.00 0.00 O ATOM 0 H GLY A 15 -5.985 3.668 -11.289 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.872 1.398 -12.608 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.249 2.857 -13.354 1.00 0.00 H new ATOM 244 N LYS A 16 -3.621 1.884 -12.937 1.00 0.00 N ATOM 245 CA LYS A 16 -2.388 1.288 -13.444 1.00 0.00 C ATOM 246 C LYS A 16 -1.948 0.107 -12.589 1.00 0.00 C ATOM 247 O LYS A 16 -1.356 -0.846 -13.095 1.00 0.00 O ATOM 248 CB LYS A 16 -1.288 2.344 -13.532 1.00 0.00 C ATOM 249 CG LYS A 16 -1.580 3.386 -14.593 1.00 0.00 C ATOM 250 CD LYS A 16 -0.578 4.522 -14.586 1.00 0.00 C ATOM 251 CE LYS A 16 -0.908 5.537 -15.669 1.00 0.00 C ATOM 252 NZ LYS A 16 -2.305 6.041 -15.547 1.00 0.00 N ATOM 0 H LYS A 16 -3.490 2.766 -12.441 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.582 0.906 -14.446 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.178 2.834 -12.564 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.337 1.859 -13.753 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.578 2.911 -15.574 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.581 3.788 -14.436 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.580 5.009 -13.611 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.426 4.129 -14.743 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.213 6.374 -15.607 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.770 5.081 -16.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.330 7.055 -15.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.920 5.521 -16.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.642 5.899 -14.573 1.00 0.00 H new ATOM 266 N ILE A 17 -2.243 0.163 -11.298 1.00 0.00 N ATOM 267 CA ILE A 17 -1.999 -0.975 -10.424 1.00 0.00 C ATOM 268 C ILE A 17 -2.920 -2.122 -10.832 1.00 0.00 C ATOM 269 O ILE A 17 -2.512 -3.286 -10.906 1.00 0.00 O ATOM 270 CB ILE A 17 -2.256 -0.626 -8.943 1.00 0.00 C ATOM 271 CG1 ILE A 17 -1.433 0.593 -8.521 1.00 0.00 C ATOM 272 CG2 ILE A 17 -1.925 -1.819 -8.060 1.00 0.00 C ATOM 273 CD1 ILE A 17 -1.727 1.070 -7.113 1.00 0.00 C ATOM 0 H ILE A 17 -2.648 0.977 -10.836 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.952 -1.262 -10.527 1.00 0.00 H new ATOM 0 HB ILE A 17 -3.312 -0.381 -8.825 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.373 0.349 -8.598 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.624 1.408 -9.219 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.110 -1.562 -7.017 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.552 -2.665 -8.342 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.876 -2.086 -8.187 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -1.106 1.936 -6.885 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -2.778 1.346 -7.035 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.508 0.271 -6.405 1.00 0.00 H new ATOM 285 N LYS A 18 -4.161 -1.754 -11.124 1.00 0.00 N ATOM 286 CA LYS A 18 -5.186 -2.695 -11.552 1.00 0.00 C ATOM 287 C LYS A 18 -4.825 -3.298 -12.908 1.00 0.00 C ATOM 288 O LYS A 18 -5.146 -4.449 -13.191 1.00 0.00 O ATOM 289 CB LYS A 18 -6.526 -1.960 -11.639 1.00 0.00 C ATOM 290 CG LYS A 18 -7.751 -2.852 -11.558 1.00 0.00 C ATOM 291 CD LYS A 18 -9.017 -2.010 -11.538 1.00 0.00 C ATOM 292 CE LYS A 18 -10.258 -2.841 -11.257 1.00 0.00 C ATOM 293 NZ LYS A 18 -10.457 -3.911 -12.266 1.00 0.00 N ATOM 0 H LYS A 18 -4.486 -0.789 -11.070 1.00 0.00 H new ATOM 0 HA LYS A 18 -5.258 -3.508 -10.829 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.575 -1.227 -10.834 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.560 -1.406 -12.577 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.771 -3.531 -12.410 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.702 -3.468 -10.660 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.923 -1.234 -10.779 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.130 -1.505 -12.497 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.177 -3.289 -10.267 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.133 -2.191 -11.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.350 -4.408 -12.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.493 -3.490 -13.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.667 -4.586 -12.217 1.00 0.00 H new ATOM 307 N GLU A 19 -4.150 -2.505 -13.738 1.00 0.00 N ATOM 308 CA GLU A 19 -3.716 -2.941 -15.052 1.00 0.00 C ATOM 309 C GLU A 19 -2.594 -3.968 -14.963 1.00 0.00 C ATOM 310 O GLU A 19 -2.603 -4.968 -15.680 1.00 0.00 O ATOM 311 CB GLU A 19 -3.236 -1.737 -15.858 1.00 0.00 C ATOM 312 CG GLU A 19 -4.351 -0.830 -16.344 1.00 0.00 C ATOM 313 CD GLU A 19 -3.835 0.372 -17.108 1.00 0.00 C ATOM 314 OE1 GLU A 19 -3.254 0.181 -18.196 1.00 0.00 O ATOM 315 OE2 GLU A 19 -4.014 1.514 -16.632 1.00 0.00 O ATOM 0 H GLU A 19 -3.892 -1.544 -13.513 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.567 -3.411 -15.545 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.549 -1.154 -15.245 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.670 -2.092 -16.719 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.025 -1.400 -16.984 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.935 -0.489 -15.489 1.00 0.00 H new ATOM 322 N ARG A 20 -1.636 -3.718 -14.079 1.00 0.00 N ATOM 323 CA ARG A 20 -0.422 -4.525 -14.025 1.00 0.00 C ATOM 324 C ARG A 20 -0.688 -5.922 -13.479 1.00 0.00 C ATOM 325 O ARG A 20 -0.405 -6.920 -14.142 1.00 0.00 O ATOM 326 CB ARG A 20 0.649 -3.832 -13.180 1.00 0.00 C ATOM 327 CG ARG A 20 2.035 -4.432 -13.367 1.00 0.00 C ATOM 328 CD ARG A 20 3.127 -3.446 -12.993 1.00 0.00 C ATOM 329 NE ARG A 20 2.996 -2.191 -13.736 1.00 0.00 N ATOM 330 CZ ARG A 20 3.994 -1.337 -13.949 1.00 0.00 C ATOM 331 NH1 ARG A 20 5.239 -1.663 -13.608 1.00 0.00 N ATOM 332 NH2 ARG A 20 3.748 -0.174 -14.547 1.00 0.00 N ATOM 0 H ARG A 20 -1.675 -2.966 -13.391 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.062 -4.629 -15.049 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.679 -2.774 -13.439 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.371 -3.895 -12.128 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.129 -5.329 -12.755 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.162 -4.739 -14.405 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.084 -3.243 -11.923 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.103 -3.889 -13.194 1.00 0.00 H new ATOM 0 HE ARG A 20 2.079 -1.956 -14.115 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.430 -2.570 -13.182 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.002 -1.006 -13.773 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.799 0.059 -14.839 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.509 0.485 -14.713 1.00 0.00 H new ATOM 346 N TRP A 21 -1.225 -5.994 -12.272 1.00 0.00 N ATOM 347 CA TRP A 21 -1.450 -7.280 -11.631 1.00 0.00 C ATOM 348 C TRP A 21 -2.806 -7.855 -12.010 1.00 0.00 C ATOM 349 O TRP A 21 -2.927 -9.036 -12.333 1.00 0.00 O ATOM 350 CB TRP A 21 -1.290 -7.151 -10.113 1.00 0.00 C ATOM 351 CG TRP A 21 0.144 -6.963 -9.701 1.00 0.00 C ATOM 352 CD1 TRP A 21 1.129 -7.908 -9.739 1.00 0.00 C ATOM 353 CD2 TRP A 21 0.760 -5.767 -9.198 1.00 0.00 C ATOM 354 NE1 TRP A 21 2.316 -7.376 -9.297 1.00 0.00 N ATOM 355 CE2 TRP A 21 2.116 -6.066 -8.957 1.00 0.00 C ATOM 356 CE3 TRP A 21 0.301 -4.474 -8.927 1.00 0.00 C ATOM 357 CZ2 TRP A 21 3.011 -5.124 -8.461 1.00 0.00 C ATOM 358 CZ3 TRP A 21 1.194 -3.539 -8.433 1.00 0.00 C ATOM 359 CH2 TRP A 21 2.535 -3.869 -8.205 1.00 0.00 C ATOM 0 H TRP A 21 -1.511 -5.185 -11.720 1.00 0.00 H new ATOM 0 HA TRP A 21 -0.697 -7.982 -11.989 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -1.881 -6.306 -9.759 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -1.689 -8.043 -9.631 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.994 -8.927 -10.069 1.00 0.00 H new ATOM 0 HE1 TRP A 21 3.202 -7.876 -9.233 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -0.732 -4.210 -9.100 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 4.046 -5.376 -8.284 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 0.850 -2.538 -8.220 1.00 0.00 H new ATOM 0 HH2 TRP A 21 3.207 -3.117 -7.819 1.00 0.00 H new ATOM 370 N GLY A 22 -3.821 -7.017 -11.983 1.00 0.00 N ATOM 371 CA GLY A 22 -5.135 -7.426 -12.447 1.00 0.00 C ATOM 372 C GLY A 22 -6.001 -8.042 -11.363 1.00 0.00 C ATOM 373 O GLY A 22 -7.210 -7.816 -11.337 1.00 0.00 O ATOM 0 H GLY A 22 -3.765 -6.055 -11.648 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.650 -6.560 -12.862 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.017 -8.145 -13.258 1.00 0.00 H new ATOM 377 N ASP A 23 -5.399 -8.825 -10.474 1.00 0.00 N ATOM 378 CA ASP A 23 -6.161 -9.507 -9.428 1.00 0.00 C ATOM 379 C ASP A 23 -6.712 -8.515 -8.413 1.00 0.00 C ATOM 380 O ASP A 23 -7.838 -8.665 -7.937 1.00 0.00 O ATOM 381 CB ASP A 23 -5.306 -10.558 -8.720 1.00 0.00 C ATOM 382 CG ASP A 23 -6.078 -11.300 -7.645 1.00 0.00 C ATOM 383 OD1 ASP A 23 -7.000 -12.068 -7.992 1.00 0.00 O ATOM 384 OD2 ASP A 23 -5.763 -11.125 -6.454 1.00 0.00 O ATOM 0 H ASP A 23 -4.395 -9.004 -10.454 1.00 0.00 H new ATOM 0 HA ASP A 23 -6.999 -10.009 -9.912 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -4.931 -11.272 -9.453 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -4.437 -10.075 -8.272 1.00 0.00 H new ATOM 389 N LEU A 24 -5.916 -7.501 -8.095 1.00 0.00 N ATOM 390 CA LEU A 24 -6.327 -6.460 -7.163 1.00 0.00 C ATOM 391 C LEU A 24 -7.602 -5.775 -7.650 1.00 0.00 C ATOM 392 O LEU A 24 -7.630 -5.191 -8.735 1.00 0.00 O ATOM 393 CB LEU A 24 -5.206 -5.432 -6.999 1.00 0.00 C ATOM 394 CG LEU A 24 -3.890 -5.986 -6.444 1.00 0.00 C ATOM 395 CD1 LEU A 24 -2.817 -4.912 -6.441 1.00 0.00 C ATOM 396 CD2 LEU A 24 -4.090 -6.530 -5.038 1.00 0.00 C ATOM 0 H LEU A 24 -4.976 -7.378 -8.472 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.531 -6.921 -6.196 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.009 -4.975 -7.969 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.556 -4.639 -6.338 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.565 -6.801 -7.090 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.890 -5.325 -6.043 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.650 -4.561 -7.459 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.139 -4.078 -5.818 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.144 -6.919 -4.661 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.440 -5.731 -4.385 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.829 -7.331 -5.059 1.00 0.00 H new ATOM 408 N THR A 25 -8.654 -5.862 -6.852 1.00 0.00 N ATOM 409 CA THR A 25 -9.939 -5.295 -7.222 1.00 0.00 C ATOM 410 C THR A 25 -10.026 -3.836 -6.788 1.00 0.00 C ATOM 411 O THR A 25 -9.070 -3.287 -6.232 1.00 0.00 O ATOM 412 CB THR A 25 -11.107 -6.086 -6.595 1.00 0.00 C ATOM 413 OG1 THR A 25 -11.005 -6.077 -5.166 1.00 0.00 O ATOM 414 CG2 THR A 25 -11.121 -7.524 -7.096 1.00 0.00 C ATOM 0 H THR A 25 -8.642 -6.321 -5.941 1.00 0.00 H new ATOM 0 HA THR A 25 -10.021 -5.357 -8.307 1.00 0.00 H new ATOM 0 HB THR A 25 -12.037 -5.602 -6.893 1.00 0.00 H new ATOM 0 HG1 THR A 25 -10.177 -6.525 -4.894 1.00 0.00 H new ATOM 0 HG21 THR A 25 -11.953 -8.060 -6.640 1.00 0.00 H new ATOM 0 HG22 THR A 25 -11.236 -7.531 -8.180 1.00 0.00 H new ATOM 0 HG23 THR A 25 -10.184 -8.012 -6.828 1.00 0.00 H new ATOM 422 N ASP A 26 -11.171 -3.210 -7.037 1.00 0.00 N ATOM 423 CA ASP A 26 -11.382 -1.823 -6.638 1.00 0.00 C ATOM 424 C ASP A 26 -11.325 -1.701 -5.120 1.00 0.00 C ATOM 425 O ASP A 26 -10.912 -0.677 -4.583 1.00 0.00 O ATOM 426 CB ASP A 26 -12.728 -1.311 -7.156 1.00 0.00 C ATOM 427 CG ASP A 26 -12.918 0.175 -6.914 1.00 0.00 C ATOM 428 OD1 ASP A 26 -12.358 0.980 -7.688 1.00 0.00 O ATOM 429 OD2 ASP A 26 -13.641 0.548 -5.965 1.00 0.00 O ATOM 0 H ASP A 26 -11.965 -3.639 -7.512 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.590 -1.214 -7.074 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -12.803 -1.514 -8.224 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -13.534 -1.861 -6.669 1.00 0.00 H new ATOM 434 N ASP A 27 -11.730 -2.767 -4.437 1.00 0.00 N ATOM 435 CA ASP A 27 -11.692 -2.811 -2.979 1.00 0.00 C ATOM 436 C ASP A 27 -10.257 -2.772 -2.466 1.00 0.00 C ATOM 437 O ASP A 27 -9.971 -2.160 -1.435 1.00 0.00 O ATOM 438 CB ASP A 27 -12.387 -4.077 -2.468 1.00 0.00 C ATOM 439 CG ASP A 27 -12.314 -4.218 -0.959 1.00 0.00 C ATOM 440 OD1 ASP A 27 -13.188 -3.658 -0.260 1.00 0.00 O ATOM 441 OD2 ASP A 27 -11.390 -4.891 -0.462 1.00 0.00 O ATOM 0 H ASP A 27 -12.090 -3.616 -4.872 1.00 0.00 H new ATOM 0 HA ASP A 27 -12.218 -1.933 -2.604 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -13.432 -4.062 -2.777 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -11.929 -4.950 -2.933 1.00 0.00 H new ATOM 446 N ASP A 28 -9.359 -3.420 -3.195 1.00 0.00 N ATOM 447 CA ASP A 28 -7.963 -3.513 -2.783 1.00 0.00 C ATOM 448 C ASP A 28 -7.231 -2.211 -3.067 1.00 0.00 C ATOM 449 O ASP A 28 -6.259 -1.871 -2.394 1.00 0.00 O ATOM 450 CB ASP A 28 -7.247 -4.655 -3.512 1.00 0.00 C ATOM 451 CG ASP A 28 -7.902 -6.002 -3.302 1.00 0.00 C ATOM 452 OD1 ASP A 28 -7.656 -6.640 -2.257 1.00 0.00 O ATOM 453 OD2 ASP A 28 -8.665 -6.433 -4.185 1.00 0.00 O ATOM 0 H ASP A 28 -9.571 -3.890 -4.075 1.00 0.00 H new ATOM 0 HA ASP A 28 -7.953 -3.711 -1.711 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -7.219 -4.435 -4.579 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -6.213 -4.704 -3.170 1.00 0.00 H new ATOM 458 N LEU A 29 -7.710 -1.487 -4.065 1.00 0.00 N ATOM 459 CA LEU A 29 -7.062 -0.262 -4.506 1.00 0.00 C ATOM 460 C LEU A 29 -7.715 0.961 -3.876 1.00 0.00 C ATOM 461 O LEU A 29 -7.517 2.086 -4.324 1.00 0.00 O ATOM 462 CB LEU A 29 -7.114 -0.172 -6.028 1.00 0.00 C ATOM 463 CG LEU A 29 -6.501 -1.370 -6.757 1.00 0.00 C ATOM 464 CD1 LEU A 29 -6.652 -1.215 -8.259 1.00 0.00 C ATOM 465 CD2 LEU A 29 -5.037 -1.540 -6.377 1.00 0.00 C ATOM 0 H LEU A 29 -8.551 -1.728 -4.589 1.00 0.00 H new ATOM 0 HA LEU A 29 -6.021 -0.285 -4.184 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -8.154 -0.068 -6.338 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.595 0.733 -6.344 1.00 0.00 H new ATOM 0 HG LEU A 29 -7.037 -2.268 -6.451 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -6.210 -2.076 -8.760 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.710 -1.150 -8.514 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.145 -0.307 -8.584 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.621 -2.397 -6.906 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.484 -0.641 -6.650 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.957 -1.703 -5.302 1.00 0.00 H new ATOM 477 N GLN A 30 -8.486 0.729 -2.831 1.00 0.00 N ATOM 478 CA GLN A 30 -9.095 1.804 -2.069 1.00 0.00 C ATOM 479 C GLN A 30 -8.792 1.608 -0.595 1.00 0.00 C ATOM 480 O GLN A 30 -8.391 0.515 -0.188 1.00 0.00 O ATOM 481 CB GLN A 30 -10.611 1.844 -2.294 1.00 0.00 C ATOM 482 CG GLN A 30 -11.022 2.343 -3.671 1.00 0.00 C ATOM 483 CD GLN A 30 -10.725 3.816 -3.878 1.00 0.00 C ATOM 484 OE1 GLN A 30 -9.656 4.190 -4.356 1.00 0.00 O ATOM 485 NE2 GLN A 30 -11.676 4.662 -3.522 1.00 0.00 N ATOM 0 H GLN A 30 -8.708 -0.205 -2.487 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.679 2.753 -2.406 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -11.016 0.843 -2.147 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -11.063 2.485 -1.537 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -10.502 1.762 -4.433 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -12.089 2.169 -3.811 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -12.549 4.311 -3.129 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -11.536 5.665 -3.640 1.00 0.00 H new ATOM 494 N ALA A 31 -8.976 2.665 0.192 1.00 0.00 N ATOM 495 CA ALA A 31 -8.762 2.612 1.634 1.00 0.00 C ATOM 496 C ALA A 31 -7.302 2.327 1.971 1.00 0.00 C ATOM 497 O ALA A 31 -6.963 1.254 2.483 1.00 0.00 O ATOM 498 CB ALA A 31 -9.665 1.567 2.263 1.00 0.00 C ATOM 0 H ALA A 31 -9.276 3.578 -0.151 1.00 0.00 H new ATOM 0 HA ALA A 31 -9.013 3.590 2.045 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -9.494 1.539 3.339 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -10.707 1.821 2.067 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -9.443 0.589 1.835 1.00 0.00 H new ATOM 504 N ALA A 32 -6.436 3.283 1.668 1.00 0.00 N ATOM 505 CA ALA A 32 -5.019 3.135 1.946 1.00 0.00 C ATOM 506 C ALA A 32 -4.376 4.466 2.285 1.00 0.00 C ATOM 507 O ALA A 32 -4.912 5.531 1.969 1.00 0.00 O ATOM 508 CB ALA A 32 -4.311 2.511 0.759 1.00 0.00 C ATOM 0 H ALA A 32 -6.692 4.168 1.230 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.921 2.480 2.812 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -3.249 2.406 0.982 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.738 1.529 0.556 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.437 3.149 -0.116 1.00 0.00 H new ATOM 514 N ASP A 33 -3.225 4.395 2.938 1.00 0.00 N ATOM 515 CA ASP A 33 -2.439 5.582 3.252 1.00 0.00 C ATOM 516 C ASP A 33 -1.807 6.115 1.977 1.00 0.00 C ATOM 517 O ASP A 33 -1.540 7.308 1.844 1.00 0.00 O ATOM 518 CB ASP A 33 -1.317 5.250 4.245 1.00 0.00 C ATOM 519 CG ASP A 33 -1.671 4.132 5.202 1.00 0.00 C ATOM 520 OD1 ASP A 33 -1.549 2.949 4.806 1.00 0.00 O ATOM 521 OD2 ASP A 33 -2.051 4.419 6.352 1.00 0.00 O ATOM 0 H ASP A 33 -2.811 3.521 3.263 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.102 6.324 3.697 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -0.421 4.973 3.690 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.073 6.145 4.818 1.00 0.00 H new ATOM 526 N GLY A 34 -1.582 5.206 1.038 1.00 0.00 N ATOM 527 CA GLY A 34 -0.865 5.541 -0.171 1.00 0.00 C ATOM 528 C GLY A 34 0.630 5.416 0.030 1.00 0.00 C ATOM 529 O GLY A 34 1.277 6.346 0.499 1.00 0.00 O ATOM 0 H GLY A 34 -1.887 4.235 1.096 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.183 4.883 -0.980 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.111 6.559 -0.473 1.00 0.00 H new ATOM 533 N HIS A 35 1.162 4.237 -0.281 1.00 0.00 N ATOM 534 CA HIS A 35 2.594 3.956 -0.163 1.00 0.00 C ATOM 535 C HIS A 35 2.872 2.527 -0.612 1.00 0.00 C ATOM 536 O HIS A 35 1.976 1.682 -0.575 1.00 0.00 O ATOM 537 CB HIS A 35 3.129 4.202 1.269 1.00 0.00 C ATOM 538 CG HIS A 35 2.437 3.444 2.371 1.00 0.00 C ATOM 539 ND1 HIS A 35 3.111 2.878 3.434 1.00 0.00 N ATOM 540 CD2 HIS A 35 1.123 3.206 2.600 1.00 0.00 C ATOM 541 CE1 HIS A 35 2.241 2.329 4.264 1.00 0.00 C ATOM 542 NE2 HIS A 35 1.027 2.514 3.780 1.00 0.00 N ATOM 0 H HIS A 35 0.614 3.447 -0.622 1.00 0.00 H new ATOM 0 HA HIS A 35 3.126 4.650 -0.813 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.188 3.946 1.289 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.054 5.268 1.485 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.123 2.883 3.560 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.301 3.507 1.968 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.483 1.816 5.183 1.00 0.00 H new ATOM 551 N ALA A 36 4.109 2.266 -1.017 1.00 0.00 N ATOM 552 CA ALA A 36 4.493 0.984 -1.601 1.00 0.00 C ATOM 553 C ALA A 36 4.278 -0.160 -0.619 1.00 0.00 C ATOM 554 O ALA A 36 3.894 -1.263 -1.010 1.00 0.00 O ATOM 555 CB ALA A 36 5.948 1.030 -2.045 1.00 0.00 C ATOM 0 H ALA A 36 4.875 2.936 -0.950 1.00 0.00 H new ATOM 0 HA ALA A 36 3.858 0.803 -2.468 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.226 0.070 -2.479 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.077 1.816 -2.789 1.00 0.00 H new ATOM 0 HB3 ALA A 36 6.585 1.237 -1.185 1.00 0.00 H new ATOM 561 N GLU A 37 4.510 0.126 0.657 1.00 0.00 N ATOM 562 CA GLU A 37 4.347 -0.857 1.726 1.00 0.00 C ATOM 563 C GLU A 37 2.938 -1.445 1.728 1.00 0.00 C ATOM 564 O GLU A 37 2.742 -2.615 2.055 1.00 0.00 O ATOM 565 CB GLU A 37 4.627 -0.192 3.070 1.00 0.00 C ATOM 566 CG GLU A 37 5.986 0.484 3.142 1.00 0.00 C ATOM 567 CD GLU A 37 6.065 1.497 4.261 1.00 0.00 C ATOM 568 OE1 GLU A 37 5.680 2.662 4.031 1.00 0.00 O ATOM 569 OE2 GLU A 37 6.491 1.132 5.375 1.00 0.00 O ATOM 0 H GLU A 37 4.816 1.044 0.981 1.00 0.00 H new ATOM 0 HA GLU A 37 5.053 -1.670 1.556 1.00 0.00 H new ATOM 0 HB2 GLU A 37 3.851 0.548 3.269 1.00 0.00 H new ATOM 0 HB3 GLU A 37 4.561 -0.942 3.858 1.00 0.00 H new ATOM 0 HG2 GLU A 37 6.758 -0.272 3.284 1.00 0.00 H new ATOM 0 HG3 GLU A 37 6.194 0.978 2.193 1.00 0.00 H new ATOM 576 N TYR A 38 1.960 -0.629 1.345 1.00 0.00 N ATOM 577 CA TYR A 38 0.571 -1.058 1.345 1.00 0.00 C ATOM 578 C TYR A 38 0.326 -2.061 0.226 1.00 0.00 C ATOM 579 O TYR A 38 -0.385 -3.051 0.408 1.00 0.00 O ATOM 580 CB TYR A 38 -0.365 0.143 1.188 1.00 0.00 C ATOM 581 CG TYR A 38 -1.826 -0.221 1.301 1.00 0.00 C ATOM 582 CD1 TYR A 38 -2.449 -0.279 2.539 1.00 0.00 C ATOM 583 CD2 TYR A 38 -2.578 -0.521 0.172 1.00 0.00 C ATOM 584 CE1 TYR A 38 -3.780 -0.622 2.653 1.00 0.00 C ATOM 585 CE2 TYR A 38 -3.912 -0.869 0.276 1.00 0.00 C ATOM 586 CZ TYR A 38 -4.507 -0.918 1.519 1.00 0.00 C ATOM 587 OH TYR A 38 -5.833 -1.262 1.627 1.00 0.00 O ATOM 0 H TYR A 38 2.106 0.331 1.032 1.00 0.00 H new ATOM 0 HA TYR A 38 0.362 -1.538 2.301 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -0.123 0.886 1.948 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -0.188 0.609 0.219 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -1.882 -0.052 3.429 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -2.113 -0.482 -0.802 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -4.250 -0.659 3.625 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -4.484 -1.101 -0.610 1.00 0.00 H new ATOM 0 HH TYR A 38 -6.350 -0.483 1.919 1.00 0.00 H new ATOM 597 N LEU A 39 0.925 -1.804 -0.931 1.00 0.00 N ATOM 598 CA LEU A 39 0.799 -2.710 -2.062 1.00 0.00 C ATOM 599 C LEU A 39 1.429 -4.051 -1.723 1.00 0.00 C ATOM 600 O LEU A 39 0.889 -5.097 -2.064 1.00 0.00 O ATOM 601 CB LEU A 39 1.444 -2.129 -3.328 1.00 0.00 C ATOM 602 CG LEU A 39 0.632 -1.053 -4.060 1.00 0.00 C ATOM 603 CD1 LEU A 39 0.611 0.246 -3.274 1.00 0.00 C ATOM 604 CD2 LEU A 39 1.196 -0.821 -5.452 1.00 0.00 C ATOM 0 H LEU A 39 1.499 -0.980 -1.108 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.263 -2.847 -2.265 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.411 -1.706 -3.058 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.636 -2.947 -4.022 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.394 -1.408 -4.151 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.028 0.990 -3.817 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.159 0.073 -2.297 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.631 0.608 -3.143 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.609 -0.055 -5.959 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.232 -0.493 -5.375 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.151 -1.749 -6.022 1.00 0.00 H new ATOM 616 N VAL A 40 2.562 -4.003 -1.026 1.00 0.00 N ATOM 617 CA VAL A 40 3.234 -5.209 -0.556 1.00 0.00 C ATOM 618 C VAL A 40 2.276 -6.064 0.270 1.00 0.00 C ATOM 619 O VAL A 40 2.122 -7.260 0.018 1.00 0.00 O ATOM 620 CB VAL A 40 4.484 -4.869 0.289 1.00 0.00 C ATOM 621 CG1 VAL A 40 5.142 -6.132 0.829 1.00 0.00 C ATOM 622 CG2 VAL A 40 5.475 -4.059 -0.534 1.00 0.00 C ATOM 0 H VAL A 40 3.035 -3.135 -0.774 1.00 0.00 H new ATOM 0 HA VAL A 40 3.556 -5.768 -1.435 1.00 0.00 H new ATOM 0 HB VAL A 40 4.164 -4.268 1.141 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.018 -5.862 1.419 1.00 0.00 H new ATOM 0 HG12 VAL A 40 4.433 -6.671 1.457 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.446 -6.768 -0.002 1.00 0.00 H new ATOM 0 HG21 VAL A 40 6.349 -3.827 0.074 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.782 -4.637 -1.406 1.00 0.00 H new ATOM 0 HG23 VAL A 40 5.004 -3.132 -0.861 1.00 0.00 H new ATOM 632 N GLY A 41 1.611 -5.430 1.234 1.00 0.00 N ATOM 633 CA GLY A 41 0.650 -6.131 2.065 1.00 0.00 C ATOM 634 C GLY A 41 -0.495 -6.713 1.256 1.00 0.00 C ATOM 635 O GLY A 41 -0.883 -7.863 1.453 1.00 0.00 O ATOM 0 H GLY A 41 1.722 -4.440 1.453 1.00 0.00 H new ATOM 0 HA2 GLY A 41 1.155 -6.932 2.604 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.252 -5.446 2.813 1.00 0.00 H new ATOM 639 N LYS A 42 -1.023 -5.924 0.324 1.00 0.00 N ATOM 640 CA LYS A 42 -2.123 -6.374 -0.521 1.00 0.00 C ATOM 641 C LYS A 42 -1.689 -7.504 -1.455 1.00 0.00 C ATOM 642 O LYS A 42 -2.469 -8.411 -1.740 1.00 0.00 O ATOM 643 CB LYS A 42 -2.712 -5.206 -1.324 1.00 0.00 C ATOM 644 CG LYS A 42 -3.854 -4.495 -0.610 1.00 0.00 C ATOM 645 CD LYS A 42 -4.976 -5.467 -0.274 1.00 0.00 C ATOM 646 CE LYS A 42 -6.255 -4.751 0.131 1.00 0.00 C ATOM 647 NZ LYS A 42 -6.109 -3.984 1.392 1.00 0.00 N ATOM 0 H LYS A 42 -0.707 -4.973 0.136 1.00 0.00 H new ATOM 0 HA LYS A 42 -2.899 -6.766 0.137 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -1.922 -4.486 -1.536 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -3.070 -5.579 -2.284 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -3.484 -4.031 0.304 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -4.239 -3.693 -1.240 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.175 -6.102 -1.137 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -4.656 -6.122 0.536 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -6.556 -4.074 -0.668 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -7.055 -5.483 0.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -6.970 -4.091 1.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -5.292 -4.344 1.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -5.962 -2.978 1.172 1.00 0.00 H new ATOM 661 N LEU A 43 -0.446 -7.463 -1.914 1.00 0.00 N ATOM 662 CA LEU A 43 0.073 -8.509 -2.787 1.00 0.00 C ATOM 663 C LEU A 43 0.263 -9.814 -2.018 1.00 0.00 C ATOM 664 O LEU A 43 0.017 -10.897 -2.550 1.00 0.00 O ATOM 665 CB LEU A 43 1.392 -8.079 -3.432 1.00 0.00 C ATOM 666 CG LEU A 43 1.296 -6.886 -4.390 1.00 0.00 C ATOM 667 CD1 LEU A 43 2.665 -6.551 -4.964 1.00 0.00 C ATOM 668 CD2 LEU A 43 0.302 -7.171 -5.508 1.00 0.00 C ATOM 0 H LEU A 43 0.220 -6.721 -1.698 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.659 -8.676 -3.577 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.100 -7.832 -2.641 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.805 -8.928 -3.976 1.00 0.00 H new ATOM 0 HG LEU A 43 0.938 -6.024 -3.827 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.577 -5.702 -5.642 1.00 0.00 H new ATOM 0 HD12 LEU A 43 3.348 -6.299 -4.153 1.00 0.00 H new ATOM 0 HD13 LEU A 43 3.052 -7.412 -5.509 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.250 -6.311 -6.176 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.627 -8.047 -6.069 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.683 -7.359 -5.080 1.00 0.00 H new ATOM 680 N GLN A 44 0.689 -9.714 -0.764 1.00 0.00 N ATOM 681 CA GLN A 44 0.838 -10.898 0.075 1.00 0.00 C ATOM 682 C GLN A 44 -0.528 -11.442 0.475 1.00 0.00 C ATOM 683 O GLN A 44 -0.697 -12.643 0.661 1.00 0.00 O ATOM 684 CB GLN A 44 1.662 -10.591 1.328 1.00 0.00 C ATOM 685 CG GLN A 44 3.104 -10.203 1.034 1.00 0.00 C ATOM 686 CD GLN A 44 3.965 -10.065 2.281 1.00 0.00 C ATOM 687 OE1 GLN A 44 4.880 -9.246 2.318 1.00 0.00 O ATOM 688 NE2 GLN A 44 3.706 -10.880 3.297 1.00 0.00 N ATOM 0 H GLN A 44 0.935 -8.835 -0.309 1.00 0.00 H new ATOM 0 HA GLN A 44 1.368 -11.652 -0.507 1.00 0.00 H new ATOM 0 HB2 GLN A 44 1.182 -9.781 1.878 1.00 0.00 H new ATOM 0 HB3 GLN A 44 1.656 -11.465 1.979 1.00 0.00 H new ATOM 0 HG2 GLN A 44 3.547 -10.953 0.378 1.00 0.00 H new ATOM 0 HG3 GLN A 44 3.113 -9.259 0.490 1.00 0.00 H new ATOM 0 HE21 GLN A 44 2.938 -11.548 3.232 1.00 0.00 H new ATOM 0 HE22 GLN A 44 4.275 -10.838 4.142 1.00 0.00 H new ATOM 697 N GLU A 45 -1.500 -10.552 0.592 1.00 0.00 N ATOM 698 CA GLU A 45 -2.856 -10.944 0.946 1.00 0.00 C ATOM 699 C GLU A 45 -3.550 -11.632 -0.233 1.00 0.00 C ATOM 700 O GLU A 45 -4.036 -12.754 -0.111 1.00 0.00 O ATOM 701 CB GLU A 45 -3.652 -9.714 1.390 1.00 0.00 C ATOM 702 CG GLU A 45 -5.045 -10.025 1.915 1.00 0.00 C ATOM 703 CD GLU A 45 -5.024 -10.904 3.150 1.00 0.00 C ATOM 704 OE1 GLU A 45 -4.767 -10.378 4.256 1.00 0.00 O ATOM 705 OE2 GLU A 45 -5.280 -12.118 3.026 1.00 0.00 O ATOM 0 H GLU A 45 -1.375 -9.550 0.447 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.809 -11.655 1.771 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.091 -9.194 2.167 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -3.739 -9.028 0.547 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -5.558 -9.092 2.148 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -5.621 -10.519 1.133 1.00 0.00 H new ATOM 712 N ARG A 46 -3.579 -10.953 -1.374 1.00 0.00 N ATOM 713 CA ARG A 46 -4.249 -11.471 -2.566 1.00 0.00 C ATOM 714 C ARG A 46 -3.487 -12.639 -3.185 1.00 0.00 C ATOM 715 O ARG A 46 -4.015 -13.746 -3.301 1.00 0.00 O ATOM 716 CB ARG A 46 -4.428 -10.357 -3.602 1.00 0.00 C ATOM 717 CG ARG A 46 -5.577 -9.412 -3.291 1.00 0.00 C ATOM 718 CD ARG A 46 -6.903 -10.150 -3.298 1.00 0.00 C ATOM 719 NE ARG A 46 -8.040 -9.246 -3.175 1.00 0.00 N ATOM 720 CZ ARG A 46 -9.282 -9.573 -3.523 1.00 0.00 C ATOM 721 NH1 ARG A 46 -9.537 -10.773 -4.033 1.00 0.00 N ATOM 722 NH2 ARG A 46 -10.261 -8.692 -3.380 1.00 0.00 N ATOM 0 H ARG A 46 -3.145 -10.039 -1.501 1.00 0.00 H new ATOM 0 HA ARG A 46 -5.227 -11.839 -2.256 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -3.504 -9.782 -3.668 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.594 -10.807 -4.581 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -5.419 -8.949 -2.317 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.600 -8.607 -4.026 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -6.994 -10.721 -4.222 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.921 -10.867 -2.477 1.00 0.00 H new ATOM 0 HE ARG A 46 -7.874 -8.311 -2.802 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -8.780 -11.445 -4.158 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -10.490 -11.022 -4.299 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -10.062 -7.765 -3.004 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -11.214 -8.941 -3.646 1.00 0.00 H new ATOM 736 N TYR A 47 -2.249 -12.390 -3.582 1.00 0.00 N ATOM 737 CA TYR A 47 -1.439 -13.406 -4.243 1.00 0.00 C ATOM 738 C TYR A 47 -0.801 -14.343 -3.231 1.00 0.00 C ATOM 739 O TYR A 47 -0.926 -15.565 -3.330 1.00 0.00 O ATOM 740 CB TYR A 47 -0.343 -12.752 -5.084 1.00 0.00 C ATOM 741 CG TYR A 47 -0.842 -12.082 -6.341 1.00 0.00 C ATOM 742 CD1 TYR A 47 -1.417 -10.819 -6.305 1.00 0.00 C ATOM 743 CD2 TYR A 47 -0.728 -12.718 -7.568 1.00 0.00 C ATOM 744 CE1 TYR A 47 -1.864 -10.208 -7.459 1.00 0.00 C ATOM 745 CE2 TYR A 47 -1.170 -12.114 -8.726 1.00 0.00 C ATOM 746 CZ TYR A 47 -1.737 -10.862 -8.666 1.00 0.00 C ATOM 747 OH TYR A 47 -2.183 -10.263 -9.821 1.00 0.00 O ATOM 0 H TYR A 47 -1.781 -11.492 -3.459 1.00 0.00 H new ATOM 0 HA TYR A 47 -2.100 -13.983 -4.890 1.00 0.00 H new ATOM 0 HB2 TYR A 47 0.175 -12.013 -4.473 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.391 -13.510 -5.357 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -1.516 -10.307 -5.359 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -0.286 -13.702 -7.617 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.310 -9.225 -7.417 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.072 -12.621 -9.675 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.018 -10.857 -10.583 1.00 0.00 H new ATOM 757 N GLY A 48 -0.119 -13.763 -2.263 1.00 0.00 N ATOM 758 CA GLY A 48 0.607 -14.556 -1.300 1.00 0.00 C ATOM 759 C GLY A 48 2.068 -14.671 -1.667 1.00 0.00 C ATOM 760 O GLY A 48 2.633 -15.763 -1.667 1.00 0.00 O ATOM 0 H GLY A 48 -0.054 -12.754 -2.126 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.513 -14.106 -0.312 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.166 -15.551 -1.240 1.00 0.00 H new ATOM 764 N TRP A 49 2.670 -13.541 -2.015 1.00 0.00 N ATOM 765 CA TRP A 49 4.088 -13.500 -2.333 1.00 0.00 C ATOM 766 C TRP A 49 4.904 -13.234 -1.079 1.00 0.00 C ATOM 767 O TRP A 49 4.354 -13.041 0.004 1.00 0.00 O ATOM 768 CB TRP A 49 4.391 -12.412 -3.368 1.00 0.00 C ATOM 769 CG TRP A 49 3.838 -12.690 -4.728 1.00 0.00 C ATOM 770 CD1 TRP A 49 3.708 -13.907 -5.330 1.00 0.00 C ATOM 771 CD2 TRP A 49 3.375 -11.723 -5.675 1.00 0.00 C ATOM 772 NE1 TRP A 49 3.171 -13.757 -6.585 1.00 0.00 N ATOM 773 CE2 TRP A 49 2.962 -12.427 -6.821 1.00 0.00 C ATOM 774 CE3 TRP A 49 3.264 -10.332 -5.662 1.00 0.00 C ATOM 775 CZ2 TRP A 49 2.449 -11.786 -7.944 1.00 0.00 C ATOM 776 CZ3 TRP A 49 2.753 -9.697 -6.777 1.00 0.00 C ATOM 777 CH2 TRP A 49 2.353 -10.424 -7.903 1.00 0.00 C ATOM 0 H TRP A 49 2.196 -12.640 -2.084 1.00 0.00 H new ATOM 0 HA TRP A 49 4.360 -14.470 -2.750 1.00 0.00 H new ATOM 0 HB2 TRP A 49 3.988 -11.464 -3.011 1.00 0.00 H new ATOM 0 HB3 TRP A 49 5.471 -12.290 -3.445 1.00 0.00 H new ATOM 0 HD1 TRP A 49 3.987 -14.851 -4.885 1.00 0.00 H new ATOM 0 HE1 TRP A 49 2.962 -14.515 -7.235 1.00 0.00 H new ATOM 0 HE3 TRP A 49 3.572 -9.763 -4.797 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 2.138 -12.344 -8.815 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 2.661 -8.621 -6.779 1.00 0.00 H new ATOM 0 HH2 TRP A 49 1.959 -9.897 -8.759 1.00 0.00 H new ATOM 788 N SER A 50 6.214 -13.223 -1.236 1.00 0.00 N ATOM 789 CA SER A 50 7.104 -12.885 -0.147 1.00 0.00 C ATOM 790 C SER A 50 7.362 -11.381 -0.165 1.00 0.00 C ATOM 791 O SER A 50 7.231 -10.738 -1.213 1.00 0.00 O ATOM 792 CB SER A 50 8.409 -13.669 -0.278 1.00 0.00 C ATOM 793 OG SER A 50 9.231 -13.503 0.861 1.00 0.00 O ATOM 0 H SER A 50 6.685 -13.446 -2.113 1.00 0.00 H new ATOM 0 HA SER A 50 6.647 -13.153 0.806 1.00 0.00 H new ATOM 0 HB2 SER A 50 8.187 -14.727 -0.416 1.00 0.00 H new ATOM 0 HB3 SER A 50 8.946 -13.338 -1.167 1.00 0.00 H new ATOM 0 HG SER A 50 10.038 -13.006 0.612 1.00 0.00 H new ATOM 799 N LYS A 51 7.741 -10.834 0.983 1.00 0.00 N ATOM 800 CA LYS A 51 7.837 -9.388 1.159 1.00 0.00 C ATOM 801 C LYS A 51 8.782 -8.736 0.154 1.00 0.00 C ATOM 802 O LYS A 51 8.419 -7.754 -0.492 1.00 0.00 O ATOM 803 CB LYS A 51 8.281 -9.050 2.584 1.00 0.00 C ATOM 804 CG LYS A 51 8.342 -7.553 2.855 1.00 0.00 C ATOM 805 CD LYS A 51 8.692 -7.256 4.305 1.00 0.00 C ATOM 806 CE LYS A 51 8.743 -5.760 4.563 1.00 0.00 C ATOM 807 NZ LYS A 51 9.866 -5.102 3.843 1.00 0.00 N ATOM 0 H LYS A 51 7.989 -11.373 1.812 1.00 0.00 H new ATOM 0 HA LYS A 51 6.841 -8.984 0.980 1.00 0.00 H new ATOM 0 HB2 LYS A 51 7.593 -9.513 3.291 1.00 0.00 H new ATOM 0 HB3 LYS A 51 9.264 -9.485 2.764 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.084 -7.095 2.201 1.00 0.00 H new ATOM 0 HG3 LYS A 51 7.381 -7.100 2.613 1.00 0.00 H new ATOM 0 HD2 LYS A 51 7.953 -7.716 4.962 1.00 0.00 H new ATOM 0 HD3 LYS A 51 9.656 -7.703 4.548 1.00 0.00 H new ATOM 0 HE2 LYS A 51 7.801 -5.308 4.253 1.00 0.00 H new ATOM 0 HE3 LYS A 51 8.846 -5.581 5.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 9.552 -4.179 3.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 10.664 -4.964 4.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 10.168 -5.702 3.049 1.00 0.00 H new ATOM 821 N GLU A 52 9.978 -9.292 -0.010 1.00 0.00 N ATOM 822 CA GLU A 52 10.991 -8.628 -0.826 1.00 0.00 C ATOM 823 C GLU A 52 10.688 -8.795 -2.309 1.00 0.00 C ATOM 824 O GLU A 52 11.096 -7.968 -3.126 1.00 0.00 O ATOM 825 CB GLU A 52 12.418 -9.105 -0.498 1.00 0.00 C ATOM 826 CG GLU A 52 12.701 -10.565 -0.809 1.00 0.00 C ATOM 827 CD GLU A 52 11.947 -11.510 0.093 1.00 0.00 C ATOM 828 OE1 GLU A 52 12.418 -11.781 1.217 1.00 0.00 O ATOM 829 OE2 GLU A 52 10.869 -11.970 -0.308 1.00 0.00 O ATOM 0 H GLU A 52 10.267 -10.180 0.400 1.00 0.00 H new ATOM 0 HA GLU A 52 10.950 -7.567 -0.581 1.00 0.00 H new ATOM 0 HB2 GLU A 52 13.126 -8.489 -1.052 1.00 0.00 H new ATOM 0 HB3 GLU A 52 12.607 -8.933 0.562 1.00 0.00 H new ATOM 0 HG2 GLU A 52 12.435 -10.769 -1.846 1.00 0.00 H new ATOM 0 HG3 GLU A 52 13.770 -10.752 -0.712 1.00 0.00 H new ATOM 836 N ARG A 53 9.962 -9.854 -2.654 1.00 0.00 N ATOM 837 CA ARG A 53 9.494 -10.027 -4.022 1.00 0.00 C ATOM 838 C ARG A 53 8.465 -8.957 -4.349 1.00 0.00 C ATOM 839 O ARG A 53 8.546 -8.299 -5.387 1.00 0.00 O ATOM 840 CB ARG A 53 8.885 -11.415 -4.246 1.00 0.00 C ATOM 841 CG ARG A 53 8.155 -11.517 -5.577 1.00 0.00 C ATOM 842 CD ARG A 53 7.615 -12.904 -5.850 1.00 0.00 C ATOM 843 NE ARG A 53 6.766 -12.905 -7.040 1.00 0.00 N ATOM 844 CZ ARG A 53 6.292 -14.002 -7.625 1.00 0.00 C ATOM 845 NH1 ARG A 53 6.584 -15.202 -7.140 1.00 0.00 N ATOM 846 NH2 ARG A 53 5.517 -13.893 -8.696 1.00 0.00 N ATOM 0 H ARG A 53 9.688 -10.597 -2.012 1.00 0.00 H new ATOM 0 HA ARG A 53 10.355 -9.932 -4.683 1.00 0.00 H new ATOM 0 HB2 ARG A 53 9.674 -12.166 -4.208 1.00 0.00 H new ATOM 0 HB3 ARG A 53 8.192 -11.640 -3.436 1.00 0.00 H new ATOM 0 HG2 ARG A 53 7.331 -10.803 -5.589 1.00 0.00 H new ATOM 0 HG3 ARG A 53 8.834 -11.233 -6.381 1.00 0.00 H new ATOM 0 HD2 ARG A 53 8.442 -13.601 -5.987 1.00 0.00 H new ATOM 0 HD3 ARG A 53 7.044 -13.253 -4.990 1.00 0.00 H new ATOM 0 HE ARG A 53 6.520 -12.004 -7.450 1.00 0.00 H new ATOM 0 HH11 ARG A 53 7.175 -15.288 -6.313 1.00 0.00 H new ATOM 0 HH12 ARG A 53 6.217 -16.039 -7.594 1.00 0.00 H new ATOM 0 HH21 ARG A 53 5.287 -12.971 -9.067 1.00 0.00 H new ATOM 0 HH22 ARG A 53 5.151 -14.731 -9.148 1.00 0.00 H new ATOM 860 N ALA A 54 7.508 -8.779 -3.446 1.00 0.00 N ATOM 861 CA ALA A 54 6.472 -7.779 -3.619 1.00 0.00 C ATOM 862 C ALA A 54 7.091 -6.392 -3.731 1.00 0.00 C ATOM 863 O ALA A 54 6.728 -5.615 -4.612 1.00 0.00 O ATOM 864 CB ALA A 54 5.480 -7.839 -2.470 1.00 0.00 C ATOM 0 H ALA A 54 7.432 -9.319 -2.584 1.00 0.00 H new ATOM 0 HA ALA A 54 5.933 -7.988 -4.543 1.00 0.00 H new ATOM 0 HB1 ALA A 54 4.709 -7.082 -2.615 1.00 0.00 H new ATOM 0 HB2 ALA A 54 5.018 -8.826 -2.439 1.00 0.00 H new ATOM 0 HB3 ALA A 54 6.000 -7.652 -1.530 1.00 0.00 H new ATOM 870 N GLU A 55 8.047 -6.104 -2.854 1.00 0.00 N ATOM 871 CA GLU A 55 8.758 -4.833 -2.883 1.00 0.00 C ATOM 872 C GLU A 55 9.402 -4.595 -4.246 1.00 0.00 C ATOM 873 O GLU A 55 9.328 -3.494 -4.789 1.00 0.00 O ATOM 874 CB GLU A 55 9.820 -4.789 -1.782 1.00 0.00 C ATOM 875 CG GLU A 55 9.233 -4.721 -0.380 1.00 0.00 C ATOM 876 CD GLU A 55 10.290 -4.632 0.701 1.00 0.00 C ATOM 877 OE1 GLU A 55 10.686 -3.504 1.060 1.00 0.00 O ATOM 878 OE2 GLU A 55 10.717 -5.687 1.214 1.00 0.00 O ATOM 0 H GLU A 55 8.347 -6.737 -2.112 1.00 0.00 H new ATOM 0 HA GLU A 55 8.033 -4.039 -2.705 1.00 0.00 H new ATOM 0 HB2 GLU A 55 10.452 -5.674 -1.861 1.00 0.00 H new ATOM 0 HB3 GLU A 55 10.463 -3.923 -1.941 1.00 0.00 H new ATOM 0 HG2 GLU A 55 8.575 -3.855 -0.309 1.00 0.00 H new ATOM 0 HG3 GLU A 55 8.617 -5.604 -0.207 1.00 0.00 H new ATOM 885 N GLN A 56 10.022 -5.632 -4.799 1.00 0.00 N ATOM 886 CA GLN A 56 10.639 -5.537 -6.121 1.00 0.00 C ATOM 887 C GLN A 56 9.608 -5.213 -7.202 1.00 0.00 C ATOM 888 O GLN A 56 9.848 -4.362 -8.057 1.00 0.00 O ATOM 889 CB GLN A 56 11.360 -6.835 -6.485 1.00 0.00 C ATOM 890 CG GLN A 56 12.660 -7.055 -5.732 1.00 0.00 C ATOM 891 CD GLN A 56 13.386 -8.313 -6.176 1.00 0.00 C ATOM 892 OE1 GLN A 56 14.107 -8.938 -5.400 1.00 0.00 O ATOM 893 NE2 GLN A 56 13.210 -8.696 -7.433 1.00 0.00 N ATOM 0 H GLN A 56 10.112 -6.546 -4.356 1.00 0.00 H new ATOM 0 HA GLN A 56 11.363 -4.724 -6.073 1.00 0.00 H new ATOM 0 HB2 GLN A 56 10.693 -7.675 -6.290 1.00 0.00 H new ATOM 0 HB3 GLN A 56 11.568 -6.835 -7.555 1.00 0.00 H new ATOM 0 HG2 GLN A 56 13.311 -6.193 -5.879 1.00 0.00 H new ATOM 0 HG3 GLN A 56 12.451 -7.118 -4.664 1.00 0.00 H new ATOM 0 HE21 GLN A 56 12.605 -8.155 -8.051 1.00 0.00 H new ATOM 0 HE22 GLN A 56 13.679 -9.532 -7.782 1.00 0.00 H new ATOM 902 N GLU A 57 8.467 -5.890 -7.164 1.00 0.00 N ATOM 903 CA GLU A 57 7.438 -5.700 -8.183 1.00 0.00 C ATOM 904 C GLU A 57 6.758 -4.340 -8.037 1.00 0.00 C ATOM 905 O GLU A 57 6.397 -3.710 -9.033 1.00 0.00 O ATOM 906 CB GLU A 57 6.411 -6.839 -8.139 1.00 0.00 C ATOM 907 CG GLU A 57 7.001 -8.184 -8.541 1.00 0.00 C ATOM 908 CD GLU A 57 5.959 -9.270 -8.732 1.00 0.00 C ATOM 909 OE1 GLU A 57 4.963 -9.026 -9.451 1.00 0.00 O ATOM 910 OE2 GLU A 57 6.150 -10.384 -8.193 1.00 0.00 O ATOM 0 H GLU A 57 8.230 -6.572 -6.444 1.00 0.00 H new ATOM 0 HA GLU A 57 7.924 -5.721 -9.158 1.00 0.00 H new ATOM 0 HB2 GLU A 57 6.002 -6.914 -7.132 1.00 0.00 H new ATOM 0 HB3 GLU A 57 5.581 -6.599 -8.803 1.00 0.00 H new ATOM 0 HG2 GLU A 57 7.562 -8.063 -9.468 1.00 0.00 H new ATOM 0 HG3 GLU A 57 7.711 -8.503 -7.778 1.00 0.00 H new ATOM 917 N VAL A 58 6.601 -3.878 -6.804 1.00 0.00 N ATOM 918 CA VAL A 58 6.062 -2.544 -6.558 1.00 0.00 C ATOM 919 C VAL A 58 7.076 -1.482 -6.987 1.00 0.00 C ATOM 920 O VAL A 58 6.714 -0.432 -7.526 1.00 0.00 O ATOM 921 CB VAL A 58 5.690 -2.342 -5.071 1.00 0.00 C ATOM 922 CG1 VAL A 58 5.168 -0.937 -4.830 1.00 0.00 C ATOM 923 CG2 VAL A 58 4.656 -3.366 -4.632 1.00 0.00 C ATOM 0 H VAL A 58 6.837 -4.402 -5.962 1.00 0.00 H new ATOM 0 HA VAL A 58 5.151 -2.442 -7.148 1.00 0.00 H new ATOM 0 HB VAL A 58 6.594 -2.482 -4.478 1.00 0.00 H new ATOM 0 HG11 VAL A 58 4.913 -0.819 -3.777 1.00 0.00 H new ATOM 0 HG12 VAL A 58 5.936 -0.212 -5.101 1.00 0.00 H new ATOM 0 HG13 VAL A 58 4.280 -0.769 -5.439 1.00 0.00 H new ATOM 0 HG21 VAL A 58 4.408 -3.206 -3.583 1.00 0.00 H new ATOM 0 HG22 VAL A 58 3.756 -3.257 -5.238 1.00 0.00 H new ATOM 0 HG23 VAL A 58 5.061 -4.370 -4.760 1.00 0.00 H new ATOM 933 N ARG A 59 8.352 -1.772 -6.757 1.00 0.00 N ATOM 934 CA ARG A 59 9.435 -0.905 -7.201 1.00 0.00 C ATOM 935 C ARG A 59 9.440 -0.825 -8.721 1.00 0.00 C ATOM 936 O ARG A 59 9.650 0.241 -9.298 1.00 0.00 O ATOM 937 CB ARG A 59 10.772 -1.449 -6.698 1.00 0.00 C ATOM 938 CG ARG A 59 11.952 -0.508 -6.896 1.00 0.00 C ATOM 939 CD ARG A 59 13.241 -1.148 -6.405 1.00 0.00 C ATOM 940 NE ARG A 59 13.066 -1.761 -5.089 1.00 0.00 N ATOM 941 CZ ARG A 59 13.673 -2.878 -4.692 1.00 0.00 C ATOM 942 NH1 ARG A 59 14.614 -3.436 -5.441 1.00 0.00 N ATOM 943 NH2 ARG A 59 13.355 -3.409 -3.522 1.00 0.00 N ATOM 0 H ARG A 59 8.662 -2.608 -6.262 1.00 0.00 H new ATOM 0 HA ARG A 59 9.285 0.095 -6.795 1.00 0.00 H new ATOM 0 HB2 ARG A 59 10.680 -1.678 -5.636 1.00 0.00 H new ATOM 0 HB3 ARG A 59 10.983 -2.388 -7.209 1.00 0.00 H new ATOM 0 HG2 ARG A 59 12.046 -0.253 -7.952 1.00 0.00 H new ATOM 0 HG3 ARG A 59 11.775 0.423 -6.358 1.00 0.00 H new ATOM 0 HD2 ARG A 59 13.569 -1.904 -7.119 1.00 0.00 H new ATOM 0 HD3 ARG A 59 14.027 -0.394 -6.355 1.00 0.00 H new ATOM 0 HE ARG A 59 12.436 -1.302 -4.431 1.00 0.00 H new ATOM 0 HH11 ARG A 59 14.878 -3.010 -6.329 1.00 0.00 H new ATOM 0 HH12 ARG A 59 15.074 -4.291 -5.129 1.00 0.00 H new ATOM 0 HH21 ARG A 59 12.651 -2.963 -2.934 1.00 0.00 H new ATOM 0 HH22 ARG A 59 13.814 -4.264 -3.209 1.00 0.00 H new ATOM 957 N ASP A 60 9.188 -1.964 -9.356 1.00 0.00 N ATOM 958 CA ASP A 60 9.095 -2.042 -10.808 1.00 0.00 C ATOM 959 C ASP A 60 7.942 -1.187 -11.312 1.00 0.00 C ATOM 960 O ASP A 60 8.046 -0.519 -12.344 1.00 0.00 O ATOM 961 CB ASP A 60 8.889 -3.491 -11.249 1.00 0.00 C ATOM 962 CG ASP A 60 8.919 -3.641 -12.754 1.00 0.00 C ATOM 963 OD1 ASP A 60 7.867 -3.442 -13.403 1.00 0.00 O ATOM 964 OD2 ASP A 60 10.002 -3.966 -13.290 1.00 0.00 O ATOM 0 H ASP A 60 9.043 -2.855 -8.881 1.00 0.00 H new ATOM 0 HA ASP A 60 10.027 -1.668 -11.232 1.00 0.00 H new ATOM 0 HB2 ASP A 60 9.665 -4.117 -10.808 1.00 0.00 H new ATOM 0 HB3 ASP A 60 7.933 -3.852 -10.869 1.00 0.00 H new ATOM 969 N PHE A 61 6.839 -1.215 -10.570 1.00 0.00 N ATOM 970 CA PHE A 61 5.691 -0.377 -10.874 1.00 0.00 C ATOM 971 C PHE A 61 6.096 1.089 -10.843 1.00 0.00 C ATOM 972 O PHE A 61 5.687 1.872 -11.692 1.00 0.00 O ATOM 973 CB PHE A 61 4.553 -0.646 -9.880 1.00 0.00 C ATOM 974 CG PHE A 61 3.344 0.221 -10.096 1.00 0.00 C ATOM 975 CD1 PHE A 61 2.461 -0.045 -11.130 1.00 0.00 C ATOM 976 CD2 PHE A 61 3.091 1.300 -9.266 1.00 0.00 C ATOM 977 CE1 PHE A 61 1.352 0.751 -11.335 1.00 0.00 C ATOM 978 CE2 PHE A 61 1.980 2.101 -9.466 1.00 0.00 C ATOM 979 CZ PHE A 61 1.111 1.825 -10.502 1.00 0.00 C ATOM 0 H PHE A 61 6.719 -1.812 -9.752 1.00 0.00 H new ATOM 0 HA PHE A 61 5.332 -0.619 -11.874 1.00 0.00 H new ATOM 0 HB2 PHE A 61 4.257 -1.692 -9.955 1.00 0.00 H new ATOM 0 HB3 PHE A 61 4.924 -0.491 -8.867 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.643 -0.885 -11.784 1.00 0.00 H new ATOM 0 HD2 PHE A 61 3.768 1.519 -8.454 1.00 0.00 H new ATOM 0 HE1 PHE A 61 0.673 0.534 -12.147 1.00 0.00 H new ATOM 0 HE2 PHE A 61 1.794 2.940 -8.813 1.00 0.00 H new ATOM 0 HZ PHE A 61 0.244 2.448 -10.661 1.00 0.00 H new ATOM 989 N SER A 62 6.937 1.435 -9.877 1.00 0.00 N ATOM 990 CA SER A 62 7.419 2.800 -9.723 1.00 0.00 C ATOM 991 C SER A 62 8.359 3.182 -10.870 1.00 0.00 C ATOM 992 O SER A 62 8.370 4.332 -11.318 1.00 0.00 O ATOM 993 CB SER A 62 8.125 2.946 -8.375 1.00 0.00 C ATOM 994 OG SER A 62 7.281 2.516 -7.317 1.00 0.00 O ATOM 0 H SER A 62 7.302 0.782 -9.183 1.00 0.00 H new ATOM 0 HA SER A 62 6.567 3.479 -9.754 1.00 0.00 H new ATOM 0 HB2 SER A 62 9.044 2.360 -8.375 1.00 0.00 H new ATOM 0 HB3 SER A 62 8.410 3.986 -8.219 1.00 0.00 H new ATOM 0 HG SER A 62 7.173 1.543 -7.359 1.00 0.00 H new ATOM 1000 N ASP A 63 9.144 2.214 -11.344 1.00 0.00 N ATOM 1001 CA ASP A 63 10.029 2.434 -12.488 1.00 0.00 C ATOM 1002 C ASP A 63 9.213 2.722 -13.736 1.00 0.00 C ATOM 1003 O ASP A 63 9.431 3.721 -14.420 1.00 0.00 O ATOM 1004 CB ASP A 63 10.927 1.219 -12.755 1.00 0.00 C ATOM 1005 CG ASP A 63 11.994 1.014 -11.702 1.00 0.00 C ATOM 1006 OD1 ASP A 63 12.793 1.946 -11.464 1.00 0.00 O ATOM 1007 OD2 ASP A 63 12.049 -0.084 -11.114 1.00 0.00 O ATOM 0 H ASP A 63 9.185 1.272 -10.955 1.00 0.00 H new ATOM 0 HA ASP A 63 10.661 3.288 -12.245 1.00 0.00 H new ATOM 0 HB2 ASP A 63 10.307 0.324 -12.812 1.00 0.00 H new ATOM 0 HB3 ASP A 63 11.405 1.337 -13.727 1.00 0.00 H new ATOM 1012 N ARG A 64 8.262 1.842 -14.013 1.00 0.00 N ATOM 1013 CA ARG A 64 7.429 1.956 -15.201 1.00 0.00 C ATOM 1014 C ARG A 64 6.239 2.876 -14.948 1.00 0.00 C ATOM 1015 O ARG A 64 5.085 2.446 -15.003 1.00 0.00 O ATOM 1016 CB ARG A 64 6.943 0.575 -15.652 1.00 0.00 C ATOM 1017 CG ARG A 64 8.029 -0.296 -16.265 1.00 0.00 C ATOM 1018 CD ARG A 64 7.519 -1.702 -16.539 1.00 0.00 C ATOM 1019 NE ARG A 64 8.426 -2.466 -17.397 1.00 0.00 N ATOM 1020 CZ ARG A 64 8.933 -3.657 -17.077 1.00 0.00 C ATOM 1021 NH1 ARG A 64 8.712 -4.180 -15.880 1.00 0.00 N ATOM 1022 NH2 ARG A 64 9.685 -4.318 -17.947 1.00 0.00 N ATOM 0 H ARG A 64 8.047 1.036 -13.426 1.00 0.00 H new ATOM 0 HA ARG A 64 8.035 2.391 -15.995 1.00 0.00 H new ATOM 0 HB2 ARG A 64 6.515 0.055 -14.795 1.00 0.00 H new ATOM 0 HB3 ARG A 64 6.141 0.703 -16.379 1.00 0.00 H new ATOM 0 HG2 ARG A 64 8.378 0.154 -17.194 1.00 0.00 H new ATOM 0 HG3 ARG A 64 8.885 -0.342 -15.592 1.00 0.00 H new ATOM 0 HD2 ARG A 64 7.387 -2.229 -15.594 1.00 0.00 H new ATOM 0 HD3 ARG A 64 6.538 -1.644 -17.011 1.00 0.00 H new ATOM 0 HE ARG A 64 8.687 -2.062 -18.296 1.00 0.00 H new ATOM 0 HH11 ARG A 64 8.151 -3.671 -15.197 1.00 0.00 H new ATOM 0 HH12 ARG A 64 9.103 -5.092 -15.642 1.00 0.00 H new ATOM 0 HH21 ARG A 64 9.877 -3.915 -18.864 1.00 0.00 H new ATOM 0 HH22 ARG A 64 10.071 -5.229 -17.699 1.00 0.00 H new ATOM 1036 N LEU A 65 6.539 4.129 -14.637 1.00 0.00 N ATOM 1037 CA LEU A 65 5.530 5.169 -14.480 1.00 0.00 C ATOM 1038 C LEU A 65 6.022 6.460 -15.118 1.00 0.00 C ATOM 1039 O LEU A 65 5.377 6.941 -16.071 1.00 0.00 O ATOM 1040 CB LEU A 65 5.204 5.421 -13.003 1.00 0.00 C ATOM 1041 CG LEU A 65 4.297 4.385 -12.339 1.00 0.00 C ATOM 1042 CD1 LEU A 65 4.070 4.741 -10.877 1.00 0.00 C ATOM 1043 CD2 LEU A 65 2.968 4.288 -13.073 1.00 0.00 C ATOM 1044 OXT LEU A 65 7.071 6.974 -14.676 1.00 0.00 O ATOM 0 H LEU A 65 7.494 4.455 -14.486 1.00 0.00 H new ATOM 0 HA LEU A 65 4.620 4.830 -14.975 1.00 0.00 H new ATOM 0 HB2 LEU A 65 6.140 5.468 -12.446 1.00 0.00 H new ATOM 0 HB3 LEU A 65 4.732 6.400 -12.916 1.00 0.00 H new ATOM 0 HG LEU A 65 4.789 3.414 -12.389 1.00 0.00 H new ATOM 0 HD11 LEU A 65 3.422 3.995 -10.417 1.00 0.00 H new ATOM 0 HD12 LEU A 65 5.027 4.763 -10.355 1.00 0.00 H new ATOM 0 HD13 LEU A 65 3.598 5.721 -10.810 1.00 0.00 H new ATOM 0 HD21 LEU A 65 2.336 3.545 -12.585 1.00 0.00 H new ATOM 0 HD22 LEU A 65 2.470 5.257 -13.053 1.00 0.00 H new ATOM 0 HD23 LEU A 65 3.144 3.992 -14.107 1.00 0.00 H new