USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 234 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0.157 K(o=0.16,f=0.76) USER MOD Single : A 13 GLN : amide:sc= -0.45 X(o=-0.45,f=-0.025) USER MOD Single : A 15 TYR OH : rot 180:sc= -0.0812 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -1.98! K(o=-2!,f=-1) USER MOD Single : A 33 THR OG1 : rot 71:sc= 0.627 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot -55:sc= 0.634 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -10.475 6.704 4.166 1.00 0.00 N HETATM 2 CA PCA A 1 -9.160 6.865 4.790 1.00 0.00 C HETATM 3 CB PCA A 1 -8.837 5.402 5.175 1.00 0.00 C HETATM 4 CG PCA A 1 -9.915 4.508 4.778 1.00 0.00 C HETATM 5 CD PCA A 1 -10.948 5.432 4.127 1.00 0.00 C HETATM 6 OE PCA A 1 -12.022 5.059 3.655 1.00 0.00 O HETATM 7 C PCA A 1 -8.116 7.428 3.819 1.00 0.00 C HETATM 8 O PCA A 1 -7.256 8.219 4.220 1.00 0.00 O HETATM 0 H2 PCA A 1 -11.145 6.321 4.863 1.00 0.00 H new HETATM 0 HA PCA A 1 -9.152 7.571 5.621 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -7.908 5.093 4.696 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -8.679 5.332 6.251 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -9.565 3.747 4.080 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -10.334 3.984 5.637 1.00 0.00 H new ATOM 15 N GLY A 2 -8.202 7.013 2.548 1.00 0.00 N ATOM 16 CA GLY A 2 -7.267 7.478 1.532 1.00 0.00 C ATOM 17 C GLY A 2 -6.179 6.464 1.239 1.00 0.00 C ATOM 18 O GLY A 2 -6.071 5.974 0.111 1.00 0.00 O ATOM 0 H GLY A 2 -8.907 6.360 2.207 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -7.812 7.697 0.614 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.811 8.411 1.862 1.00 0.00 H new ATOM 22 N CYS A 3 -5.374 6.155 2.260 1.00 0.00 N ATOM 23 CA CYS A 3 -4.279 5.194 2.129 1.00 0.00 C ATOM 24 C CYS A 3 -4.677 3.831 2.695 1.00 0.00 C ATOM 25 O CYS A 3 -5.545 3.745 3.569 1.00 0.00 O ATOM 26 CB CYS A 3 -3.028 5.718 2.840 1.00 0.00 C ATOM 27 SG CYS A 3 -3.237 5.979 4.631 1.00 0.00 S ATOM 0 H CYS A 3 -5.463 6.561 3.192 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.059 5.071 1.069 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.212 5.014 2.680 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.731 6.660 2.380 1.00 0.00 H new ATOM 32 N ALA A 4 -4.031 2.770 2.190 1.00 0.00 N ATOM 33 CA ALA A 4 -4.310 1.402 2.635 1.00 0.00 C ATOM 34 C ALA A 4 -3.392 0.981 3.779 1.00 0.00 C ATOM 35 O ALA A 4 -2.271 1.485 3.905 1.00 0.00 O ATOM 36 CB ALA A 4 -4.162 0.431 1.474 1.00 0.00 C ATOM 0 H ALA A 4 -3.310 2.836 1.471 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.336 1.380 3.001 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.372 -0.582 1.818 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -4.864 0.699 0.684 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.144 0.479 1.087 1.00 0.00 H new ATOM 42 N PHE A 5 -3.884 0.053 4.608 1.00 0.00 N ATOM 43 CA PHE A 5 -3.118 -0.467 5.742 1.00 0.00 C ATOM 44 C PHE A 5 -2.457 -1.808 5.383 1.00 0.00 C ATOM 45 O PHE A 5 -2.696 -2.357 4.304 1.00 0.00 O ATOM 46 CB PHE A 5 -4.008 -0.597 7.004 1.00 0.00 C ATOM 47 CG PHE A 5 -5.330 -1.301 6.801 1.00 0.00 C ATOM 48 CD1 PHE A 5 -5.397 -2.685 6.741 1.00 0.00 C ATOM 49 CD2 PHE A 5 -6.503 -0.572 6.682 1.00 0.00 C ATOM 50 CE1 PHE A 5 -6.609 -3.327 6.565 1.00 0.00 C ATOM 51 CE2 PHE A 5 -7.717 -1.209 6.506 1.00 0.00 C ATOM 52 CZ PHE A 5 -7.769 -2.588 6.447 1.00 0.00 C ATOM 0 H PHE A 5 -4.814 -0.354 4.512 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.326 0.246 5.972 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.446 -1.132 7.770 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.205 0.402 7.392 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.492 -3.268 6.833 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.468 0.506 6.727 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.648 -4.405 6.520 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.624 -0.629 6.415 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.716 -3.088 6.309 1.00 0.00 H new ATOM 62 N GLU A 6 -1.627 -2.324 6.301 1.00 0.00 N ATOM 63 CA GLU A 6 -0.901 -3.591 6.111 1.00 0.00 C ATOM 64 C GLU A 6 -1.848 -4.795 5.994 1.00 0.00 C ATOM 65 O GLU A 6 -2.757 -4.963 6.813 1.00 0.00 O ATOM 66 CB GLU A 6 0.065 -3.807 7.285 1.00 0.00 C ATOM 67 CG GLU A 6 1.244 -4.723 6.971 1.00 0.00 C ATOM 68 CD GLU A 6 2.128 -4.966 8.179 1.00 0.00 C ATOM 69 OE1 GLU A 6 2.843 -4.028 8.589 1.00 0.00 O ATOM 70 OE2 GLU A 6 2.103 -6.094 8.715 1.00 0.00 O ATOM 0 H GLU A 6 -1.439 -1.875 7.197 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.350 -3.518 5.173 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.449 -2.839 7.607 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.491 -4.225 8.125 1.00 0.00 H new ATOM 0 HG2 GLU A 6 0.870 -5.677 6.601 1.00 0.00 H new ATOM 0 HG3 GLU A 6 1.840 -4.282 6.172 1.00 0.00 H new ATOM 77 N GLY A 7 -1.612 -5.618 4.964 1.00 0.00 N ATOM 78 CA GLY A 7 -2.417 -6.817 4.750 1.00 0.00 C ATOM 79 C GLY A 7 -3.476 -6.689 3.661 1.00 0.00 C ATOM 80 O GLY A 7 -4.255 -7.625 3.458 1.00 0.00 O ATOM 0 H GLY A 7 -0.875 -5.473 4.274 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.753 -7.643 4.496 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.909 -7.080 5.687 1.00 0.00 H new ATOM 84 N GLU A 8 -3.514 -5.546 2.962 1.00 0.00 N ATOM 85 CA GLU A 8 -4.498 -5.333 1.892 1.00 0.00 C ATOM 86 C GLU A 8 -3.831 -4.822 0.602 1.00 0.00 C ATOM 87 O GLU A 8 -2.614 -4.599 0.567 1.00 0.00 O ATOM 88 CB GLU A 8 -5.628 -4.381 2.361 1.00 0.00 C ATOM 89 CG GLU A 8 -5.186 -2.957 2.693 1.00 0.00 C ATOM 90 CD GLU A 8 -6.331 -1.966 2.636 1.00 0.00 C ATOM 91 OE1 GLU A 8 -6.605 -1.437 1.538 1.00 0.00 O ATOM 92 OE2 GLU A 8 -6.956 -1.719 3.687 1.00 0.00 O ATOM 0 H GLU A 8 -2.881 -4.761 3.116 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.949 -6.298 1.660 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.389 -4.335 1.582 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.101 -4.812 3.243 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.744 -2.940 3.689 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.408 -2.649 1.994 1.00 0.00 H new ATOM 99 N SER A 9 -4.650 -4.640 -0.447 1.00 0.00 N ATOM 100 CA SER A 9 -4.177 -4.163 -1.747 1.00 0.00 C ATOM 101 C SER A 9 -4.234 -2.637 -1.833 1.00 0.00 C ATOM 102 O SER A 9 -5.128 -2.007 -1.260 1.00 0.00 O ATOM 103 CB SER A 9 -5.008 -4.784 -2.874 1.00 0.00 C ATOM 104 OG SER A 9 -6.394 -4.561 -2.675 1.00 0.00 O ATOM 0 H SER A 9 -5.653 -4.820 -0.413 1.00 0.00 H new ATOM 0 HA SER A 9 -3.137 -4.470 -1.858 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.703 -4.359 -3.830 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.813 -5.855 -2.924 1.00 0.00 H new ATOM 0 HG SER A 9 -6.899 -4.967 -3.410 1.00 0.00 H new ATOM 110 N CYS A 10 -3.268 -2.063 -2.556 1.00 0.00 N ATOM 111 CA CYS A 10 -3.167 -0.614 -2.736 1.00 0.00 C ATOM 112 C CYS A 10 -2.850 -0.269 -4.191 1.00 0.00 C ATOM 113 O CYS A 10 -1.903 -0.810 -4.771 1.00 0.00 O ATOM 114 CB CYS A 10 -2.082 -0.046 -1.811 1.00 0.00 C ATOM 115 SG CYS A 10 -0.537 -1.018 -1.806 1.00 0.00 S ATOM 0 H CYS A 10 -2.536 -2.590 -3.032 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.127 -0.166 -2.479 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.856 0.976 -2.115 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.473 0.003 -0.795 1.00 0.00 H new ATOM 120 N ASN A 11 -3.660 0.626 -4.772 1.00 0.00 N ATOM 121 CA ASN A 11 -3.479 1.063 -6.159 1.00 0.00 C ATOM 122 C ASN A 11 -2.733 2.394 -6.217 1.00 0.00 C ATOM 123 O ASN A 11 -3.218 3.413 -5.712 1.00 0.00 O ATOM 124 CB ASN A 11 -4.832 1.190 -6.865 1.00 0.00 C ATOM 125 CG ASN A 11 -5.213 -0.067 -7.617 1.00 0.00 C ATOM 126 OD1 ASN A 11 -5.928 -0.924 -7.098 1.00 0.00 O ATOM 127 ND2 ASN A 11 -4.727 -0.185 -8.848 1.00 0.00 N ATOM 0 H ASN A 11 -4.451 1.063 -4.298 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.883 0.309 -6.673 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.603 1.417 -6.128 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.798 2.029 -7.560 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.943 -1.012 -9.404 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.138 0.552 -9.237 1.00 0.00 H new ATOM 134 N VAL A 12 -1.565 2.381 -6.877 1.00 0.00 N ATOM 135 CA VAL A 12 -0.706 3.578 -7.009 1.00 0.00 C ATOM 136 C VAL A 12 -1.285 4.632 -7.982 1.00 0.00 C ATOM 137 O VAL A 12 -0.606 5.608 -8.327 1.00 0.00 O ATOM 138 CB VAL A 12 0.748 3.202 -7.446 1.00 0.00 C ATOM 139 CG1 VAL A 12 1.455 2.418 -6.348 1.00 0.00 C ATOM 140 CG2 VAL A 12 0.774 2.412 -8.759 1.00 0.00 C ATOM 0 H VAL A 12 -1.188 1.550 -7.332 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.675 4.025 -6.015 1.00 0.00 H new ATOM 0 HB VAL A 12 1.280 4.138 -7.616 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.465 2.167 -6.673 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.505 3.024 -5.443 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.902 1.502 -6.141 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.805 2.175 -9.020 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.208 1.488 -8.639 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.327 3.011 -9.553 1.00 0.00 H new ATOM 150 N GLN A 13 -2.540 4.433 -8.399 1.00 0.00 N ATOM 151 CA GLN A 13 -3.209 5.341 -9.324 1.00 0.00 C ATOM 152 C GLN A 13 -4.145 6.302 -8.579 1.00 0.00 C ATOM 153 O GLN A 13 -4.354 7.434 -9.025 1.00 0.00 O ATOM 154 CB GLN A 13 -3.993 4.522 -10.362 1.00 0.00 C ATOM 155 CG GLN A 13 -4.321 5.274 -11.647 1.00 0.00 C ATOM 156 CD GLN A 13 -4.896 4.371 -12.720 1.00 0.00 C ATOM 157 OE1 GLN A 13 -4.163 3.802 -13.528 1.00 0.00 O ATOM 158 NE2 GLN A 13 -6.217 4.236 -12.733 1.00 0.00 N ATOM 0 H GLN A 13 -3.113 3.642 -8.105 1.00 0.00 H new ATOM 0 HA GLN A 13 -2.455 5.944 -9.830 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.416 3.632 -10.614 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.924 4.181 -9.909 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -5.033 6.069 -11.427 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -3.417 5.751 -12.025 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -6.787 4.727 -12.044 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -6.662 3.642 -13.432 1.00 0.00 H new ATOM 167 N PHE A 14 -4.702 5.842 -7.443 1.00 0.00 N ATOM 168 CA PHE A 14 -5.645 6.651 -6.646 1.00 0.00 C ATOM 169 C PHE A 14 -5.660 6.255 -5.164 1.00 0.00 C ATOM 170 O PHE A 14 -5.974 7.090 -4.311 1.00 0.00 O ATOM 171 CB PHE A 14 -7.076 6.535 -7.216 1.00 0.00 C ATOM 172 CG PHE A 14 -7.386 5.183 -7.803 1.00 0.00 C ATOM 173 CD1 PHE A 14 -7.873 4.158 -7.010 1.00 0.00 C ATOM 174 CD2 PHE A 14 -7.153 4.936 -9.145 1.00 0.00 C ATOM 175 CE1 PHE A 14 -8.121 2.911 -7.546 1.00 0.00 C ATOM 176 CE2 PHE A 14 -7.404 3.694 -9.688 1.00 0.00 C ATOM 177 CZ PHE A 14 -7.886 2.680 -8.887 1.00 0.00 C ATOM 0 H PHE A 14 -4.516 4.916 -7.057 1.00 0.00 H new ATOM 0 HA PHE A 14 -5.297 7.682 -6.713 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -7.792 6.750 -6.423 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -7.214 7.295 -7.985 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.061 4.336 -5.961 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.770 5.726 -9.774 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.498 2.117 -6.918 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.224 3.516 -10.738 1.00 0.00 H new ATOM 0 HZ PHE A 14 -8.080 1.705 -9.309 1.00 0.00 H new ATOM 187 N TYR A 15 -5.323 4.993 -4.858 1.00 0.00 N ATOM 188 CA TYR A 15 -5.336 4.514 -3.471 1.00 0.00 C ATOM 189 C TYR A 15 -3.942 4.019 -3.027 1.00 0.00 C ATOM 190 O TYR A 15 -3.645 2.822 -3.126 1.00 0.00 O ATOM 191 CB TYR A 15 -6.390 3.406 -3.309 1.00 0.00 C ATOM 192 CG TYR A 15 -6.980 3.314 -1.917 1.00 0.00 C ATOM 193 CD1 TYR A 15 -8.063 4.103 -1.547 1.00 0.00 C ATOM 194 CD2 TYR A 15 -6.455 2.438 -0.975 1.00 0.00 C ATOM 195 CE1 TYR A 15 -8.606 4.021 -0.279 1.00 0.00 C ATOM 196 CE2 TYR A 15 -6.993 2.351 0.295 1.00 0.00 C ATOM 197 CZ TYR A 15 -8.067 3.144 0.638 1.00 0.00 C ATOM 198 OH TYR A 15 -8.605 3.059 1.902 1.00 0.00 O ATOM 0 H TYR A 15 -5.041 4.294 -5.545 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.601 5.351 -2.824 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.195 3.578 -4.023 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -5.937 2.448 -3.564 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -8.487 4.792 -2.263 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.613 1.815 -1.239 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.448 4.641 -0.008 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.574 1.665 1.016 1.00 0.00 H new ATOM 0 HH TYR A 15 -8.110 2.393 2.424 1.00 0.00 H new ATOM 208 N PRO A 16 -3.047 4.937 -2.546 1.00 0.00 N ATOM 209 CA PRO A 16 -1.697 4.557 -2.088 1.00 0.00 C ATOM 210 C PRO A 16 -1.702 3.931 -0.680 1.00 0.00 C ATOM 211 O PRO A 16 -2.761 3.805 -0.059 1.00 0.00 O ATOM 212 CB PRO A 16 -0.939 5.891 -2.105 1.00 0.00 C ATOM 213 CG PRO A 16 -1.972 6.948 -1.890 1.00 0.00 C ATOM 214 CD PRO A 16 -3.269 6.406 -2.440 1.00 0.00 C ATOM 0 HA PRO A 16 -1.246 3.790 -2.718 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -0.181 5.920 -1.322 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.423 6.036 -3.054 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.070 7.184 -0.830 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.692 7.871 -2.397 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.106 6.634 -1.780 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.501 6.843 -3.411 1.00 0.00 H new ATOM 222 N CYS A 17 -0.514 3.539 -0.193 1.00 0.00 N ATOM 223 CA CYS A 17 -0.372 2.932 1.135 1.00 0.00 C ATOM 224 C CYS A 17 -0.135 4.004 2.204 1.00 0.00 C ATOM 225 O CYS A 17 0.281 5.122 1.885 1.00 0.00 O ATOM 226 CB CYS A 17 0.778 1.921 1.132 1.00 0.00 C ATOM 227 SG CYS A 17 0.698 0.700 2.482 1.00 0.00 S ATOM 0 H CYS A 17 0.364 3.633 -0.703 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.300 2.412 1.375 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.781 1.393 0.178 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.722 2.461 1.200 1.00 0.00 H new ATOM 232 N CYS A 18 -0.402 3.652 3.473 1.00 0.00 N ATOM 233 CA CYS A 18 -0.234 4.582 4.599 1.00 0.00 C ATOM 234 C CYS A 18 1.242 4.689 5.042 1.00 0.00 C ATOM 235 O CYS A 18 1.786 3.738 5.616 1.00 0.00 O ATOM 236 CB CYS A 18 -1.109 4.147 5.781 1.00 0.00 C ATOM 237 SG CYS A 18 -2.896 4.143 5.426 1.00 0.00 S ATOM 0 H CYS A 18 -0.736 2.727 3.744 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.549 5.569 4.259 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.809 3.146 6.091 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.919 4.812 6.623 1.00 0.00 H new ATOM 242 N PRO A 19 1.922 5.847 4.766 1.00 0.00 N ATOM 243 CA PRO A 19 3.327 6.053 5.158 1.00 0.00 C ATOM 244 C PRO A 19 3.481 6.527 6.617 1.00 0.00 C ATOM 245 O PRO A 19 2.482 6.742 7.311 1.00 0.00 O ATOM 246 CB PRO A 19 3.797 7.128 4.170 1.00 0.00 C ATOM 247 CG PRO A 19 2.582 7.937 3.847 1.00 0.00 C ATOM 248 CD PRO A 19 1.388 7.026 4.025 1.00 0.00 C ATOM 0 HA PRO A 19 3.908 5.131 5.120 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.577 7.750 4.610 1.00 0.00 H new ATOM 0 HB3 PRO A 19 4.218 6.677 3.271 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.509 8.803 4.505 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.630 8.316 2.826 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.593 7.519 4.584 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.966 6.732 3.064 1.00 0.00 H new ATOM 256 N GLY A 20 4.735 6.684 7.061 1.00 0.00 N ATOM 257 CA GLY A 20 5.007 7.131 8.421 1.00 0.00 C ATOM 258 C GLY A 20 5.422 6.000 9.346 1.00 0.00 C ATOM 259 O GLY A 20 6.321 6.172 10.174 1.00 0.00 O ATOM 0 H GLY A 20 5.567 6.508 6.498 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.796 7.883 8.399 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.117 7.614 8.824 1.00 0.00 H new ATOM 263 N LEU A 21 4.763 4.843 9.201 1.00 0.00 N ATOM 264 CA LEU A 21 5.052 3.663 10.025 1.00 0.00 C ATOM 265 C LEU A 21 6.139 2.789 9.392 1.00 0.00 C ATOM 266 O LEU A 21 6.994 2.247 10.100 1.00 0.00 O ATOM 267 CB LEU A 21 3.776 2.834 10.241 1.00 0.00 C ATOM 268 CG LEU A 21 2.678 3.509 11.075 1.00 0.00 C ATOM 269 CD1 LEU A 21 1.758 4.343 10.191 1.00 0.00 C ATOM 270 CD2 LEU A 21 1.880 2.466 11.842 1.00 0.00 C ATOM 0 H LEU A 21 4.021 4.699 8.516 1.00 0.00 H new ATOM 0 HA LEU A 21 5.419 4.017 10.989 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.361 2.579 9.266 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.051 1.897 10.726 1.00 0.00 H new ATOM 0 HG LEU A 21 3.156 4.178 11.791 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.989 4.811 10.805 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.339 5.115 9.687 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.287 3.700 9.447 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.105 2.960 12.429 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.417 1.773 11.139 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.545 1.917 12.508 1.00 0.00 H new ATOM 282 N GLY A 22 6.093 2.660 8.060 1.00 0.00 N ATOM 283 CA GLY A 22 7.069 1.856 7.339 1.00 0.00 C ATOM 284 C GLY A 22 6.420 0.781 6.488 1.00 0.00 C ATOM 285 O GLY A 22 6.803 -0.391 6.565 1.00 0.00 O ATOM 0 H GLY A 22 5.390 3.103 7.468 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.671 2.505 6.703 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.749 1.390 8.052 1.00 0.00 H new ATOM 289 N LEU A 23 5.438 1.188 5.677 1.00 0.00 N ATOM 290 CA LEU A 23 4.718 0.264 4.799 1.00 0.00 C ATOM 291 C LEU A 23 5.000 0.577 3.333 1.00 0.00 C ATOM 292 O LEU A 23 5.255 1.731 2.974 1.00 0.00 O ATOM 293 CB LEU A 23 3.205 0.331 5.066 1.00 0.00 C ATOM 294 CG LEU A 23 2.752 -0.057 6.484 1.00 0.00 C ATOM 295 CD1 LEU A 23 1.377 0.523 6.775 1.00 0.00 C ATOM 296 CD2 LEU A 23 2.726 -1.571 6.656 1.00 0.00 C ATOM 0 H LEU A 23 5.124 2.156 5.612 1.00 0.00 H new ATOM 0 HA LEU A 23 5.070 -0.745 5.014 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.865 1.346 4.863 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.701 -0.322 4.354 1.00 0.00 H new ATOM 0 HG LEU A 23 3.471 0.355 7.192 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.069 0.241 7.782 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.417 1.610 6.699 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.658 0.135 6.053 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.402 -1.817 7.667 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.032 -2.007 5.937 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.725 -1.974 6.487 1.00 0.00 H new ATOM 308 N THR A 24 4.949 -0.463 2.495 1.00 0.00 N ATOM 309 CA THR A 24 5.200 -0.322 1.058 1.00 0.00 C ATOM 310 C THR A 24 4.222 -1.171 0.234 1.00 0.00 C ATOM 311 O THR A 24 3.696 -2.176 0.725 1.00 0.00 O ATOM 312 CB THR A 24 6.677 -0.681 0.695 1.00 0.00 C ATOM 313 OG1 THR A 24 6.907 -0.481 -0.707 1.00 0.00 O ATOM 314 CG2 THR A 24 7.044 -2.122 1.068 1.00 0.00 C ATOM 0 H THR A 24 4.735 -1.416 2.789 1.00 0.00 H new ATOM 0 HA THR A 24 5.037 0.726 0.806 1.00 0.00 H new ATOM 0 HB THR A 24 7.313 -0.016 1.280 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.836 -0.708 -0.922 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.081 -2.316 0.793 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.921 -2.263 2.142 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.392 -2.813 0.534 1.00 0.00 H new ATOM 322 N CYS A 25 3.992 -0.748 -1.015 1.00 0.00 N ATOM 323 CA CYS A 25 3.097 -1.449 -1.932 1.00 0.00 C ATOM 324 C CYS A 25 3.892 -2.362 -2.867 1.00 0.00 C ATOM 325 O CYS A 25 4.795 -1.902 -3.574 1.00 0.00 O ATOM 326 CB CYS A 25 2.285 -0.438 -2.748 1.00 0.00 C ATOM 327 SG CYS A 25 0.940 0.373 -1.822 1.00 0.00 S ATOM 0 H CYS A 25 4.421 0.087 -1.413 1.00 0.00 H new ATOM 0 HA CYS A 25 2.414 -2.065 -1.347 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.960 0.328 -3.129 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.859 -0.946 -3.613 1.00 0.00 H new ATOM 332 N ILE A 26 3.552 -3.656 -2.856 1.00 0.00 N ATOM 333 CA ILE A 26 4.231 -4.647 -3.699 1.00 0.00 C ATOM 334 C ILE A 26 3.197 -5.449 -4.519 1.00 0.00 C ATOM 335 O ILE A 26 2.298 -6.058 -3.933 1.00 0.00 O ATOM 336 CB ILE A 26 5.120 -5.614 -2.851 1.00 0.00 C ATOM 337 CG1 ILE A 26 6.129 -4.815 -2.003 1.00 0.00 C ATOM 338 CG2 ILE A 26 5.868 -6.612 -3.744 1.00 0.00 C ATOM 339 CD1 ILE A 26 6.468 -5.458 -0.671 1.00 0.00 C ATOM 0 H ILE A 26 2.810 -4.042 -2.272 1.00 0.00 H new ATOM 0 HA ILE A 26 4.888 -4.108 -4.382 1.00 0.00 H new ATOM 0 HB ILE A 26 4.459 -6.174 -2.189 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.047 -4.687 -2.576 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.725 -3.819 -1.821 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.477 -7.270 -3.124 1.00 0.00 H new ATOM 0 HG22 ILE A 26 5.149 -7.207 -4.307 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.511 -6.069 -4.437 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.184 -4.833 -0.137 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.561 -5.561 -0.075 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.903 -6.442 -0.843 1.00 0.00 H new ATOM 351 N PRO A 27 3.308 -5.467 -5.889 1.00 0.00 N ATOM 352 CA PRO A 27 4.361 -4.767 -6.658 1.00 0.00 C ATOM 353 C PRO A 27 4.119 -3.256 -6.744 1.00 0.00 C ATOM 354 O PRO A 27 5.059 -2.464 -6.629 1.00 0.00 O ATOM 355 CB PRO A 27 4.286 -5.395 -8.062 1.00 0.00 C ATOM 356 CG PRO A 27 3.240 -6.464 -8.000 1.00 0.00 C ATOM 357 CD PRO A 27 2.388 -6.177 -6.796 1.00 0.00 C ATOM 0 HA PRO A 27 5.335 -4.878 -6.182 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.028 -4.644 -8.809 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.250 -5.813 -8.351 1.00 0.00 H new ATOM 0 HG2 PRO A 27 2.636 -6.466 -8.908 1.00 0.00 H new ATOM 0 HG3 PRO A 27 3.700 -7.449 -7.921 1.00 0.00 H new ATOM 0 HD2 PRO A 27 1.524 -5.564 -7.052 1.00 0.00 H new ATOM 0 HD3 PRO A 27 2.007 -7.093 -6.345 1.00 0.00 H new ATOM 365 N GLY A 28 2.848 -2.875 -6.948 1.00 0.00 N ATOM 366 CA GLY A 28 2.478 -1.470 -7.046 1.00 0.00 C ATOM 367 C GLY A 28 2.531 -0.936 -8.468 1.00 0.00 C ATOM 368 O GLY A 28 2.870 0.231 -8.676 1.00 0.00 O ATOM 0 H GLY A 28 2.068 -3.524 -7.047 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.470 -1.338 -6.652 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.146 -0.880 -6.418 1.00 0.00 H new ATOM 372 N ASN A 29 2.210 -1.798 -9.448 1.00 0.00 N ATOM 373 CA ASN A 29 2.214 -1.406 -10.864 1.00 0.00 C ATOM 374 C ASN A 29 1.123 -2.156 -11.663 1.00 0.00 C ATOM 375 O ASN A 29 1.421 -3.154 -12.334 1.00 0.00 O ATOM 376 CB ASN A 29 3.609 -1.610 -11.504 1.00 0.00 C ATOM 377 CG ASN A 29 4.218 -2.980 -11.232 1.00 0.00 C ATOM 378 OD1 ASN A 29 3.996 -3.931 -11.982 1.00 0.00 O ATOM 379 ND2 ASN A 29 4.991 -3.081 -10.157 1.00 0.00 N ATOM 0 H ASN A 29 1.945 -2.769 -9.284 1.00 0.00 H new ATOM 0 HA ASN A 29 1.982 -0.342 -10.905 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.528 -1.466 -12.581 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.286 -0.842 -11.130 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.428 -3.973 -9.925 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.148 -2.267 -9.563 1.00 0.00 H new ATOM 386 N PRO A 30 -0.171 -1.712 -11.591 1.00 0.00 N ATOM 387 CA PRO A 30 -0.619 -0.555 -10.789 1.00 0.00 C ATOM 388 C PRO A 30 -1.028 -0.926 -9.351 1.00 0.00 C ATOM 389 O PRO A 30 -0.948 -0.095 -8.440 1.00 0.00 O ATOM 390 CB PRO A 30 -1.828 -0.049 -11.581 1.00 0.00 C ATOM 391 CG PRO A 30 -2.372 -1.234 -12.330 1.00 0.00 C ATOM 392 CD PRO A 30 -1.302 -2.308 -12.339 1.00 0.00 C ATOM 0 HA PRO A 30 0.176 0.179 -10.655 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.582 0.368 -10.914 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.537 0.745 -12.269 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.280 -1.603 -11.853 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -2.639 -0.952 -13.349 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.654 -3.223 -11.863 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -1.011 -2.570 -13.356 1.00 0.00 H new ATOM 400 N ASP A 31 -1.471 -2.179 -9.175 1.00 0.00 N ATOM 401 CA ASP A 31 -1.911 -2.693 -7.873 1.00 0.00 C ATOM 402 C ASP A 31 -0.740 -3.249 -7.064 1.00 0.00 C ATOM 403 O ASP A 31 0.242 -3.740 -7.631 1.00 0.00 O ATOM 404 CB ASP A 31 -2.962 -3.793 -8.063 1.00 0.00 C ATOM 405 CG ASP A 31 -4.276 -3.267 -8.610 1.00 0.00 C ATOM 406 OD1 ASP A 31 -4.288 -2.779 -9.760 1.00 0.00 O ATOM 407 OD2 ASP A 31 -5.292 -3.345 -7.888 1.00 0.00 O ATOM 0 H ASP A 31 -1.534 -2.862 -9.930 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.346 -1.858 -7.323 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.569 -4.550 -8.741 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -3.143 -4.284 -7.107 1.00 0.00 H new ATOM 412 N GLY A 32 -0.862 -3.159 -5.737 1.00 0.00 N ATOM 413 CA GLY A 32 0.170 -3.658 -4.840 1.00 0.00 C ATOM 414 C GLY A 32 -0.389 -4.094 -3.500 1.00 0.00 C ATOM 415 O GLY A 32 -1.602 -4.054 -3.286 1.00 0.00 O ATOM 0 H GLY A 32 -1.666 -2.745 -5.266 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.679 -4.500 -5.309 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.918 -2.881 -4.683 1.00 0.00 H new ATOM 419 N THR A 33 0.502 -4.527 -2.608 1.00 0.00 N ATOM 420 CA THR A 33 0.116 -4.967 -1.268 1.00 0.00 C ATOM 421 C THR A 33 0.917 -4.196 -0.222 1.00 0.00 C ATOM 422 O THR A 33 2.103 -3.921 -0.425 1.00 0.00 O ATOM 423 CB THR A 33 0.339 -6.488 -1.073 1.00 0.00 C ATOM 424 OG1 THR A 33 0.155 -7.181 -2.316 1.00 0.00 O ATOM 425 CG2 THR A 33 -0.624 -7.062 -0.037 1.00 0.00 C ATOM 0 H THR A 33 1.504 -4.582 -2.792 1.00 0.00 H new ATOM 0 HA THR A 33 -0.949 -4.767 -1.148 1.00 0.00 H new ATOM 0 HB THR A 33 1.360 -6.627 -0.719 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.903 -6.980 -2.916 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.442 -8.131 0.076 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.468 -6.564 0.920 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.651 -6.902 -0.367 1.00 0.00 H new ATOM 433 N CYS A 34 0.262 -3.855 0.894 1.00 0.00 N ATOM 434 CA CYS A 34 0.910 -3.106 1.974 1.00 0.00 C ATOM 435 C CYS A 34 1.610 -4.035 2.969 1.00 0.00 C ATOM 436 O CYS A 34 0.961 -4.804 3.692 1.00 0.00 O ATOM 437 CB CYS A 34 -0.105 -2.217 2.699 1.00 0.00 C ATOM 438 SG CYS A 34 -0.573 -0.718 1.775 1.00 0.00 S ATOM 0 H CYS A 34 -0.715 -4.086 1.072 1.00 0.00 H new ATOM 0 HA CYS A 34 1.672 -2.473 1.519 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.003 -2.800 2.903 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.309 -1.922 3.663 1.00 0.00 H new ATOM 443 N TYR A 35 2.946 -3.955 2.975 1.00 0.00 N ATOM 444 CA TYR A 35 3.785 -4.756 3.868 1.00 0.00 C ATOM 445 C TYR A 35 4.726 -3.856 4.671 1.00 0.00 C ATOM 446 O TYR A 35 4.991 -2.716 4.276 1.00 0.00 O ATOM 447 CB TYR A 35 4.598 -5.783 3.066 1.00 0.00 C ATOM 448 CG TYR A 35 3.830 -7.038 2.692 1.00 0.00 C ATOM 449 CD1 TYR A 35 3.541 -8.013 3.644 1.00 0.00 C ATOM 450 CD2 TYR A 35 3.403 -7.254 1.386 1.00 0.00 C ATOM 451 CE1 TYR A 35 2.849 -9.159 3.306 1.00 0.00 C ATOM 452 CE2 TYR A 35 2.710 -8.400 1.043 1.00 0.00 C ATOM 453 CZ TYR A 35 2.436 -9.348 2.005 1.00 0.00 C ATOM 454 OH TYR A 35 1.747 -10.489 1.665 1.00 0.00 O ATOM 0 H TYR A 35 3.473 -3.334 2.361 1.00 0.00 H new ATOM 0 HA TYR A 35 3.133 -5.288 4.561 1.00 0.00 H new ATOM 0 HB2 TYR A 35 4.961 -5.309 2.154 1.00 0.00 H new ATOM 0 HB3 TYR A 35 5.475 -6.068 3.648 1.00 0.00 H new ATOM 0 HD1 TYR A 35 3.864 -7.870 4.665 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.616 -6.515 0.628 1.00 0.00 H new ATOM 0 HE1 TYR A 35 2.632 -9.904 4.058 1.00 0.00 H new ATOM 0 HE2 TYR A 35 2.384 -8.552 0.025 1.00 0.00 H new ATOM 0 HH TYR A 35 1.528 -10.467 0.710 1.00 0.00 H new ATOM 464 N TYR A 36 5.229 -4.379 5.798 1.00 0.00 N ATOM 465 CA TYR A 36 6.140 -3.632 6.669 1.00 0.00 C ATOM 466 C TYR A 36 7.600 -3.925 6.314 1.00 0.00 C ATOM 467 O TYR A 36 7.976 -5.083 6.108 1.00 0.00 O ATOM 468 CB TYR A 36 5.871 -3.986 8.137 1.00 0.00 C ATOM 469 CG TYR A 36 6.320 -2.924 9.122 1.00 0.00 C ATOM 470 CD1 TYR A 36 5.474 -1.882 9.483 1.00 0.00 C ATOM 471 CD2 TYR A 36 7.587 -2.966 9.688 1.00 0.00 C ATOM 472 CE1 TYR A 36 5.879 -0.913 10.381 1.00 0.00 C ATOM 473 CE2 TYR A 36 8.000 -2.001 10.587 1.00 0.00 C ATOM 474 CZ TYR A 36 7.143 -0.977 10.930 1.00 0.00 C ATOM 475 OH TYR A 36 7.550 -0.014 11.824 1.00 0.00 O ATOM 0 H TYR A 36 5.017 -5.321 6.127 1.00 0.00 H new ATOM 0 HA TYR A 36 5.961 -2.567 6.520 1.00 0.00 H new ATOM 0 HB2 TYR A 36 4.803 -4.159 8.268 1.00 0.00 H new ATOM 0 HB3 TYR A 36 6.377 -4.922 8.373 1.00 0.00 H new ATOM 0 HD1 TYR A 36 4.484 -1.829 9.055 1.00 0.00 H new ATOM 0 HD2 TYR A 36 8.261 -3.766 9.421 1.00 0.00 H new ATOM 0 HE1 TYR A 36 5.210 -0.110 10.652 1.00 0.00 H new ATOM 0 HE2 TYR A 36 8.989 -2.049 11.019 1.00 0.00 H new ATOM 0 HH TYR A 36 7.441 0.873 11.422 1.00 0.00 H new ATOM 485 N LEU A 37 8.408 -2.861 6.249 1.00 0.00 N ATOM 486 CA LEU A 37 9.831 -2.977 5.927 1.00 0.00 C ATOM 487 C LEU A 37 10.681 -2.936 7.196 1.00 0.00 C ATOM 488 O LEU A 37 11.395 -3.927 7.459 1.00 0.00 O ATOM 489 CB LEU A 37 10.258 -1.859 4.963 1.00 0.00 C ATOM 490 CG LEU A 37 9.760 -1.998 3.520 1.00 0.00 C ATOM 491 CD1 LEU A 37 9.665 -0.631 2.862 1.00 0.00 C ATOM 492 CD2 LEU A 37 10.679 -2.908 2.712 1.00 0.00 C ATOM 493 OXT LEU A 37 10.620 -1.920 7.923 1.00 0.00 O ATOM 0 H LEU A 37 8.096 -1.904 6.417 1.00 0.00 H new ATOM 0 HA LEU A 37 9.990 -3.938 5.439 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.904 -0.908 5.360 1.00 0.00 H new ATOM 0 HB3 LEU A 37 11.347 -1.813 4.949 1.00 0.00 H new ATOM 0 HG LEU A 37 8.768 -2.449 3.544 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.310 -0.744 1.838 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.968 -0.006 3.420 1.00 0.00 H new ATOM 0 HD13 LEU A 37 10.649 -0.161 2.855 1.00 0.00 H new ATOM 0 HD21 LEU A 37 10.304 -2.990 1.692 1.00 0.00 H new ATOM 0 HD22 LEU A 37 11.685 -2.488 2.696 1.00 0.00 H new ATOM 0 HD23 LEU A 37 10.706 -3.897 3.170 1.00 0.00 H new TER 505 LEU A 37