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= 0.0104 X(o=0.01,f=0.28) USER MOD Single : A 13 GLN : amide:sc= -0.524 X(o=-0.52,f=-0.13) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc=-0.00461 USER MOD Single : A 29 ASN : amide:sc= -2.58! K(o=-2.6!,f=-1.2) USER MOD Single : A 33 THR OG1 : rot 69:sc= 0.296 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot -63:sc= 1.23 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -7.573 9.843 5.149 1.00 0.00 N HETATM 2 CA PCA A 1 -6.658 10.230 4.073 1.00 0.00 C HETATM 3 CB PCA A 1 -5.292 9.881 4.709 1.00 0.00 C HETATM 4 CG PCA A 1 -5.465 9.333 6.047 1.00 0.00 C HETATM 5 CD PCA A 1 -6.981 9.342 6.263 1.00 0.00 C HETATM 6 OE PCA A 1 -7.545 8.954 7.286 1.00 0.00 O HETATM 7 C PCA A 1 -6.894 9.430 2.786 1.00 0.00 C HETATM 8 O PCA A 1 -6.782 9.976 1.684 1.00 0.00 O HETATM 0 H2 PCA A 1 -7.373 10.412 5.996 1.00 0.00 H new HETATM 0 HA PCA A 1 -6.765 11.268 3.758 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -4.768 9.160 4.082 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -4.669 10.775 4.756 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -5.058 8.324 6.120 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -4.952 9.938 6.795 1.00 0.00 H new ATOM 15 N GLY A 2 -7.221 8.139 2.941 1.00 0.00 N ATOM 16 CA GLY A 2 -7.471 7.276 1.795 1.00 0.00 C ATOM 17 C GLY A 2 -6.280 6.400 1.456 1.00 0.00 C ATOM 18 O GLY A 2 -5.818 6.392 0.312 1.00 0.00 O ATOM 0 H GLY A 2 -7.316 7.679 3.846 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -8.335 6.645 2.002 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.724 7.890 0.931 1.00 0.00 H new ATOM 22 N CYS A 3 -5.788 5.663 2.458 1.00 0.00 N ATOM 23 CA CYS A 3 -4.642 4.769 2.282 1.00 0.00 C ATOM 24 C CYS A 3 -4.956 3.369 2.808 1.00 0.00 C ATOM 25 O CYS A 3 -5.814 3.205 3.681 1.00 0.00 O ATOM 26 CB CYS A 3 -3.411 5.338 2.996 1.00 0.00 C ATOM 27 SG CYS A 3 -3.615 5.541 4.796 1.00 0.00 S ATOM 0 H CYS A 3 -6.169 5.670 3.404 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.430 4.694 1.215 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.562 4.681 2.810 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.167 6.306 2.558 1.00 0.00 H new ATOM 32 N ALA A 4 -4.250 2.365 2.269 1.00 0.00 N ATOM 33 CA ALA A 4 -4.444 0.970 2.673 1.00 0.00 C ATOM 34 C ALA A 4 -3.484 0.568 3.788 1.00 0.00 C ATOM 35 O ALA A 4 -2.384 1.119 3.900 1.00 0.00 O ATOM 36 CB ALA A 4 -4.262 0.047 1.477 1.00 0.00 C ATOM 0 H ALA A 4 -3.538 2.496 1.550 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.461 0.875 3.054 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.409 -0.987 1.790 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -4.991 0.300 0.708 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.255 0.165 1.076 1.00 0.00 H new ATOM 42 N PHE A 5 -3.914 -0.398 4.607 1.00 0.00 N ATOM 43 CA PHE A 5 -3.101 -0.902 5.715 1.00 0.00 C ATOM 44 C PHE A 5 -2.399 -2.213 5.326 1.00 0.00 C ATOM 45 O PHE A 5 -2.656 -2.770 4.255 1.00 0.00 O ATOM 46 CB PHE A 5 -3.952 -1.078 6.996 1.00 0.00 C ATOM 47 CG PHE A 5 -5.257 -1.822 6.817 1.00 0.00 C ATOM 48 CD1 PHE A 5 -5.280 -3.207 6.725 1.00 0.00 C ATOM 49 CD2 PHE A 5 -6.456 -1.131 6.752 1.00 0.00 C ATOM 50 CE1 PHE A 5 -6.474 -3.885 6.569 1.00 0.00 C ATOM 51 CE2 PHE A 5 -7.653 -1.805 6.599 1.00 0.00 C ATOM 52 CZ PHE A 5 -7.662 -3.183 6.506 1.00 0.00 C ATOM 0 H PHE A 5 -4.826 -0.847 4.521 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.330 -0.162 5.932 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.353 -1.605 7.739 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.170 -0.091 7.404 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.354 -3.761 6.776 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.455 -0.053 6.822 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.478 -4.963 6.496 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.581 -1.254 6.552 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.596 -3.711 6.384 1.00 0.00 H new ATOM 62 N GLU A 6 -1.513 -2.693 6.213 1.00 0.00 N ATOM 63 CA GLU A 6 -0.742 -3.930 5.998 1.00 0.00 C ATOM 64 C GLU A 6 -1.647 -5.161 5.845 1.00 0.00 C ATOM 65 O GLU A 6 -2.551 -5.381 6.657 1.00 0.00 O ATOM 66 CB GLU A 6 0.222 -4.145 7.173 1.00 0.00 C ATOM 67 CG GLU A 6 1.471 -4.946 6.822 1.00 0.00 C ATOM 68 CD GLU A 6 2.343 -5.222 8.032 1.00 0.00 C ATOM 69 OE1 GLU A 6 2.971 -4.270 8.541 1.00 0.00 O ATOM 70 OE2 GLU A 6 2.396 -6.390 8.470 1.00 0.00 O ATOM 0 H GLU A 6 -1.310 -2.234 7.101 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.186 -3.813 5.068 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.525 -3.173 7.561 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.310 -4.657 7.975 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.176 -5.892 6.367 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.051 -4.401 6.077 1.00 0.00 H new ATOM 77 N GLY A 7 -1.384 -5.946 4.795 1.00 0.00 N ATOM 78 CA GLY A 7 -2.153 -7.160 4.546 1.00 0.00 C ATOM 79 C GLY A 7 -3.108 -7.063 3.364 1.00 0.00 C ATOM 80 O GLY A 7 -3.447 -8.089 2.767 1.00 0.00 O ATOM 0 H GLY A 7 -0.650 -5.761 4.112 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.462 -7.985 4.374 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.725 -7.405 5.441 1.00 0.00 H new ATOM 84 N GLU A 8 -3.541 -5.842 3.024 1.00 0.00 N ATOM 85 CA GLU A 8 -4.478 -5.641 1.912 1.00 0.00 C ATOM 86 C GLU A 8 -3.770 -5.093 0.658 1.00 0.00 C ATOM 87 O GLU A 8 -2.556 -4.850 0.670 1.00 0.00 O ATOM 88 CB GLU A 8 -5.652 -4.727 2.344 1.00 0.00 C ATOM 89 CG GLU A 8 -5.261 -3.306 2.743 1.00 0.00 C ATOM 90 CD GLU A 8 -6.428 -2.342 2.670 1.00 0.00 C ATOM 91 OE1 GLU A 8 -6.699 -1.819 1.569 1.00 0.00 O ATOM 92 OE2 GLU A 8 -7.074 -2.111 3.713 1.00 0.00 O ATOM 0 H GLU A 8 -3.260 -4.984 3.499 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.888 -6.615 1.644 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.369 -4.672 1.524 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.164 -5.195 3.185 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.863 -3.313 3.758 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.462 -2.955 2.089 1.00 0.00 H new ATOM 99 N SER A 9 -4.555 -4.905 -0.417 1.00 0.00 N ATOM 100 CA SER A 9 -4.046 -4.394 -1.690 1.00 0.00 C ATOM 101 C SER A 9 -4.197 -2.876 -1.775 1.00 0.00 C ATOM 102 O SER A 9 -5.107 -2.297 -1.174 1.00 0.00 O ATOM 103 CB SER A 9 -4.782 -5.057 -2.857 1.00 0.00 C ATOM 104 OG SER A 9 -4.608 -6.463 -2.837 1.00 0.00 O ATOM 0 H SER A 9 -5.555 -5.104 -0.423 1.00 0.00 H new ATOM 0 HA SER A 9 -2.985 -4.636 -1.750 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.844 -4.818 -2.804 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.412 -4.655 -3.800 1.00 0.00 H new ATOM 0 HG SER A 9 -5.089 -6.863 -3.591 1.00 0.00 H new ATOM 110 N CYS A 10 -3.291 -2.249 -2.532 1.00 0.00 N ATOM 111 CA CYS A 10 -3.275 -0.797 -2.720 1.00 0.00 C ATOM 112 C CYS A 10 -2.947 -0.440 -4.169 1.00 0.00 C ATOM 113 O CYS A 10 -2.000 -0.983 -4.748 1.00 0.00 O ATOM 114 CB CYS A 10 -2.245 -0.156 -1.777 1.00 0.00 C ATOM 115 SG CYS A 10 -0.668 -1.070 -1.673 1.00 0.00 S ATOM 0 H CYS A 10 -2.547 -2.736 -3.032 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.267 -0.410 -2.486 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.043 0.861 -2.113 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.677 -0.082 -0.779 1.00 0.00 H new ATOM 120 N ASN A 11 -3.746 0.466 -4.744 1.00 0.00 N ATOM 121 CA ASN A 11 -3.553 0.922 -6.122 1.00 0.00 C ATOM 122 C ASN A 11 -2.834 2.269 -6.148 1.00 0.00 C ATOM 123 O ASN A 11 -3.357 3.274 -5.653 1.00 0.00 O ATOM 124 CB ASN A 11 -4.896 1.029 -6.850 1.00 0.00 C ATOM 125 CG ASN A 11 -5.265 -0.248 -7.575 1.00 0.00 C ATOM 126 OD1 ASN A 11 -5.988 -1.091 -7.046 1.00 0.00 O ATOM 127 ND2 ASN A 11 -4.759 -0.397 -8.794 1.00 0.00 N ATOM 0 H ASN A 11 -4.538 0.900 -4.270 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.935 0.186 -6.637 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.677 1.273 -6.130 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.854 1.850 -7.566 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.966 -1.238 -9.333 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.164 0.330 -9.192 1.00 0.00 H new ATOM 134 N VAL A 12 -1.644 2.283 -6.767 1.00 0.00 N ATOM 135 CA VAL A 12 -0.802 3.497 -6.863 1.00 0.00 C ATOM 136 C VAL A 12 -1.381 4.563 -7.825 1.00 0.00 C ATOM 137 O VAL A 12 -0.708 5.550 -8.146 1.00 0.00 O ATOM 138 CB VAL A 12 0.664 3.150 -7.283 1.00 0.00 C ATOM 139 CG1 VAL A 12 1.356 2.332 -6.200 1.00 0.00 C ATOM 140 CG2 VAL A 12 0.724 2.408 -8.623 1.00 0.00 C ATOM 0 H VAL A 12 -1.236 1.462 -7.214 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.796 3.926 -5.861 1.00 0.00 H new ATOM 0 HB VAL A 12 1.190 4.097 -7.408 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.374 2.102 -6.513 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.382 2.904 -5.273 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.807 1.404 -6.039 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.762 2.189 -8.872 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.165 1.476 -8.548 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.288 3.031 -9.404 1.00 0.00 H new ATOM 150 N GLN A 13 -2.628 4.359 -8.259 1.00 0.00 N ATOM 151 CA GLN A 13 -3.294 5.277 -9.178 1.00 0.00 C ATOM 152 C GLN A 13 -4.278 6.187 -8.436 1.00 0.00 C ATOM 153 O GLN A 13 -4.437 7.356 -8.796 1.00 0.00 O ATOM 154 CB GLN A 13 -4.033 4.471 -10.258 1.00 0.00 C ATOM 155 CG GLN A 13 -4.066 5.124 -11.639 1.00 0.00 C ATOM 156 CD GLN A 13 -5.065 6.265 -11.743 1.00 0.00 C ATOM 157 OE1 GLN A 13 -6.242 6.050 -12.034 1.00 0.00 O ATOM 158 NE2 GLN A 13 -4.595 7.486 -11.519 1.00 0.00 N ATOM 0 H GLN A 13 -3.198 3.559 -7.984 1.00 0.00 H new ATOM 0 HA GLN A 13 -2.539 5.910 -9.644 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.562 3.492 -10.346 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.058 4.303 -9.927 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.071 5.499 -11.879 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.311 4.368 -12.385 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.612 7.618 -11.280 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.217 8.292 -11.585 1.00 0.00 H new ATOM 167 N PHE A 14 -4.926 5.643 -7.392 1.00 0.00 N ATOM 168 CA PHE A 14 -5.924 6.393 -6.609 1.00 0.00 C ATOM 169 C PHE A 14 -5.937 5.999 -5.126 1.00 0.00 C ATOM 170 O PHE A 14 -6.303 6.820 -4.279 1.00 0.00 O ATOM 171 CB PHE A 14 -7.335 6.192 -7.201 1.00 0.00 C ATOM 172 CG PHE A 14 -7.547 4.830 -7.808 1.00 0.00 C ATOM 173 CD1 PHE A 14 -7.943 3.758 -7.026 1.00 0.00 C ATOM 174 CD2 PHE A 14 -7.314 4.624 -9.157 1.00 0.00 C ATOM 175 CE1 PHE A 14 -8.107 2.505 -7.581 1.00 0.00 C ATOM 176 CE2 PHE A 14 -7.469 3.372 -9.716 1.00 0.00 C ATOM 177 CZ PHE A 14 -7.866 2.312 -8.927 1.00 0.00 C ATOM 0 H PHE A 14 -4.777 4.687 -7.070 1.00 0.00 H new ATOM 0 HA PHE A 14 -5.636 7.443 -6.669 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.075 6.350 -6.416 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -7.512 6.951 -7.963 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.125 3.904 -5.972 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.008 5.452 -9.779 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.423 1.677 -6.964 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.280 3.222 -10.769 1.00 0.00 H new ATOM 0 HZ PHE A 14 -7.988 1.331 -9.362 1.00 0.00 H new ATOM 187 N TYR A 15 -5.542 4.756 -4.811 1.00 0.00 N ATOM 188 CA TYR A 15 -5.548 4.282 -3.423 1.00 0.00 C ATOM 189 C TYR A 15 -4.144 3.825 -2.968 1.00 0.00 C ATOM 190 O TYR A 15 -3.811 2.638 -3.077 1.00 0.00 O ATOM 191 CB TYR A 15 -6.575 3.149 -3.259 1.00 0.00 C ATOM 192 CG TYR A 15 -7.132 3.018 -1.856 1.00 0.00 C ATOM 193 CD1 TYR A 15 -8.240 3.756 -1.457 1.00 0.00 C ATOM 194 CD2 TYR A 15 -6.550 2.158 -0.933 1.00 0.00 C ATOM 195 CE1 TYR A 15 -8.753 3.640 -0.179 1.00 0.00 C ATOM 196 CE2 TYR A 15 -7.059 2.036 0.347 1.00 0.00 C ATOM 197 CZ TYR A 15 -8.159 2.779 0.718 1.00 0.00 C ATOM 198 OH TYR A 15 -8.667 2.660 1.992 1.00 0.00 O ATOM 0 H TYR A 15 -5.218 4.069 -5.492 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.836 5.116 -2.782 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.400 3.317 -3.952 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.108 2.206 -3.543 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -8.708 4.432 -2.158 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.687 1.576 -1.220 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.615 4.221 0.115 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.597 1.362 1.053 1.00 0.00 H new ATOM 0 HH TYR A 15 -8.134 2.011 2.497 1.00 0.00 H new ATOM 208 N PRO A 16 -3.282 4.763 -2.468 1.00 0.00 N ATOM 209 CA PRO A 16 -1.928 4.416 -1.997 1.00 0.00 C ATOM 210 C PRO A 16 -1.933 3.772 -0.597 1.00 0.00 C ATOM 211 O PRO A 16 -2.990 3.652 0.028 1.00 0.00 O ATOM 212 CB PRO A 16 -1.208 5.772 -1.983 1.00 0.00 C ATOM 213 CG PRO A 16 -2.275 6.795 -1.772 1.00 0.00 C ATOM 214 CD PRO A 16 -3.546 6.224 -2.352 1.00 0.00 C ATOM 0 HA PRO A 16 -1.448 3.672 -2.632 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -0.465 5.812 -1.187 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.680 5.945 -2.921 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.398 7.013 -0.711 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.014 7.733 -2.262 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.401 6.422 -1.706 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.772 6.665 -3.323 1.00 0.00 H new ATOM 222 N CYS A 17 -0.747 3.359 -0.122 1.00 0.00 N ATOM 223 CA CYS A 17 -0.607 2.732 1.198 1.00 0.00 C ATOM 224 C CYS A 17 -0.430 3.795 2.291 1.00 0.00 C ATOM 225 O CYS A 17 -0.090 4.945 1.993 1.00 0.00 O ATOM 226 CB CYS A 17 0.579 1.762 1.197 1.00 0.00 C ATOM 227 SG CYS A 17 0.483 0.467 2.475 1.00 0.00 S ATOM 0 H CYS A 17 0.130 3.449 -0.636 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.518 2.174 1.413 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.645 1.287 0.218 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.499 2.330 1.339 1.00 0.00 H new ATOM 232 N CYS A 18 -0.660 3.400 3.554 1.00 0.00 N ATOM 233 CA CYS A 18 -0.545 4.315 4.697 1.00 0.00 C ATOM 234 C CYS A 18 0.923 4.517 5.133 1.00 0.00 C ATOM 235 O CYS A 18 1.538 3.594 5.680 1.00 0.00 O ATOM 236 CB CYS A 18 -1.379 3.797 5.875 1.00 0.00 C ATOM 237 SG CYS A 18 -3.168 3.706 5.539 1.00 0.00 S ATOM 0 H CYS A 18 -0.928 2.449 3.808 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.928 5.285 4.379 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.021 2.805 6.151 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.215 4.446 6.735 1.00 0.00 H new ATOM 242 N PRO A 19 1.516 5.727 4.878 1.00 0.00 N ATOM 243 CA PRO A 19 2.906 6.024 5.266 1.00 0.00 C ATOM 244 C PRO A 19 3.037 6.470 6.736 1.00 0.00 C ATOM 245 O PRO A 19 2.031 6.589 7.443 1.00 0.00 O ATOM 246 CB PRO A 19 3.288 7.156 4.303 1.00 0.00 C ATOM 247 CG PRO A 19 2.015 7.881 4.007 1.00 0.00 C ATOM 248 CD PRO A 19 0.892 6.881 4.169 1.00 0.00 C ATOM 0 HA PRO A 19 3.552 5.149 5.200 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.023 7.823 4.754 1.00 0.00 H new ATOM 0 HB3 PRO A 19 3.735 6.760 3.391 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.883 8.723 4.686 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.028 8.287 2.995 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.067 7.301 4.745 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.486 6.580 3.203 1.00 0.00 H new ATOM 256 N GLY A 20 4.279 6.711 7.175 1.00 0.00 N ATOM 257 CA GLY A 20 4.529 7.140 8.545 1.00 0.00 C ATOM 258 C GLY A 20 4.974 6.004 9.448 1.00 0.00 C ATOM 259 O GLY A 20 5.877 6.181 10.271 1.00 0.00 O ATOM 0 H GLY A 20 5.117 6.615 6.601 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.294 7.917 8.543 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.622 7.587 8.952 1.00 0.00 H new ATOM 263 N LEU A 21 4.337 4.837 9.289 1.00 0.00 N ATOM 264 CA LEU A 21 4.657 3.649 10.090 1.00 0.00 C ATOM 265 C LEU A 21 5.758 2.811 9.432 1.00 0.00 C ATOM 266 O LEU A 21 6.631 2.278 10.123 1.00 0.00 O ATOM 267 CB LEU A 21 3.401 2.790 10.299 1.00 0.00 C ATOM 268 CG LEU A 21 2.299 3.422 11.161 1.00 0.00 C ATOM 269 CD1 LEU A 21 1.354 4.259 10.308 1.00 0.00 C ATOM 270 CD2 LEU A 21 1.529 2.344 11.910 1.00 0.00 C ATOM 0 H LEU A 21 3.592 4.690 8.608 1.00 0.00 H new ATOM 0 HA LEU A 21 5.023 3.992 11.058 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.980 2.550 9.322 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.700 1.847 10.757 1.00 0.00 H new ATOM 0 HG LEU A 21 2.771 4.082 11.889 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.582 4.696 10.942 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.915 5.055 9.818 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.888 3.626 9.553 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.751 2.808 12.517 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.072 1.660 11.195 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.212 1.791 12.556 1.00 0.00 H new ATOM 282 N GLY A 22 5.703 2.704 8.099 1.00 0.00 N ATOM 283 CA GLY A 22 6.693 1.937 7.357 1.00 0.00 C ATOM 284 C GLY A 22 6.066 0.860 6.494 1.00 0.00 C ATOM 285 O GLY A 22 6.421 -0.317 6.611 1.00 0.00 O ATOM 0 H GLY A 22 4.984 3.139 7.520 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.272 2.612 6.727 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.390 1.477 8.057 1.00 0.00 H new ATOM 289 N LEU A 23 5.132 1.268 5.629 1.00 0.00 N ATOM 290 CA LEU A 23 4.442 0.339 4.732 1.00 0.00 C ATOM 291 C LEU A 23 4.685 0.710 3.273 1.00 0.00 C ATOM 292 O LEU A 23 4.838 1.890 2.942 1.00 0.00 O ATOM 293 CB LEU A 23 2.931 0.321 5.023 1.00 0.00 C ATOM 294 CG LEU A 23 2.520 -0.125 6.437 1.00 0.00 C ATOM 295 CD1 LEU A 23 1.108 0.345 6.747 1.00 0.00 C ATOM 296 CD2 LEU A 23 2.608 -1.640 6.586 1.00 0.00 C ATOM 0 H LEU A 23 4.836 2.239 5.532 1.00 0.00 H new ATOM 0 HA LEU A 23 4.846 -0.657 4.910 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.536 1.322 4.851 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.450 -0.340 4.301 1.00 0.00 H new ATOM 0 HG LEU A 23 3.213 0.328 7.146 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.829 0.023 7.750 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.066 1.433 6.690 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.415 -0.083 6.023 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.311 -1.924 7.596 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.943 -2.116 5.865 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.632 -1.965 6.404 1.00 0.00 H new ATOM 308 N THR A 24 4.718 -0.310 2.410 1.00 0.00 N ATOM 309 CA THR A 24 4.949 -0.114 0.976 1.00 0.00 C ATOM 310 C THR A 24 4.056 -1.038 0.134 1.00 0.00 C ATOM 311 O THR A 24 3.623 -2.095 0.605 1.00 0.00 O ATOM 312 CB THR A 24 6.452 -0.319 0.603 1.00 0.00 C ATOM 313 OG1 THR A 24 6.658 -0.058 -0.792 1.00 0.00 O ATOM 314 CG2 THR A 24 6.954 -1.729 0.934 1.00 0.00 C ATOM 0 H THR A 24 4.587 -1.284 2.682 1.00 0.00 H new ATOM 0 HA THR A 24 4.683 0.918 0.748 1.00 0.00 H new ATOM 0 HB THR A 24 7.023 0.387 1.206 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.604 -0.188 -1.013 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.004 -1.816 0.654 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.847 -1.912 2.003 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.369 -2.463 0.380 1.00 0.00 H new ATOM 322 N CYS A 25 3.795 -0.620 -1.110 1.00 0.00 N ATOM 323 CA CYS A 25 2.974 -1.386 -2.041 1.00 0.00 C ATOM 324 C CYS A 25 3.858 -2.194 -2.997 1.00 0.00 C ATOM 325 O CYS A 25 4.639 -1.621 -3.766 1.00 0.00 O ATOM 326 CB CYS A 25 2.065 -0.439 -2.830 1.00 0.00 C ATOM 327 SG CYS A 25 0.762 0.361 -1.836 1.00 0.00 S ATOM 0 H CYS A 25 4.148 0.257 -1.494 1.00 0.00 H new ATOM 0 HA CYS A 25 2.356 -2.083 -1.475 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.680 0.335 -3.290 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.595 -0.997 -3.640 1.00 0.00 H new ATOM 332 N ILE A 26 3.738 -3.526 -2.932 1.00 0.00 N ATOM 333 CA ILE A 26 4.526 -4.422 -3.789 1.00 0.00 C ATOM 334 C ILE A 26 3.598 -5.407 -4.533 1.00 0.00 C ATOM 335 O ILE A 26 2.816 -6.110 -3.888 1.00 0.00 O ATOM 336 CB ILE A 26 5.602 -5.218 -2.980 1.00 0.00 C ATOM 337 CG1 ILE A 26 6.439 -4.270 -2.100 1.00 0.00 C ATOM 338 CG2 ILE A 26 6.526 -6.002 -3.921 1.00 0.00 C ATOM 339 CD1 ILE A 26 6.917 -4.895 -0.803 1.00 0.00 C ATOM 0 H ILE A 26 3.103 -4.007 -2.295 1.00 0.00 H new ATOM 0 HA ILE A 26 5.050 -3.796 -4.511 1.00 0.00 H new ATOM 0 HB ILE A 26 5.076 -5.923 -2.337 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.305 -3.932 -2.669 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.845 -3.386 -1.868 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.265 -6.547 -3.334 1.00 0.00 H new ATOM 0 HG22 ILE A 26 5.936 -6.707 -4.506 1.00 0.00 H new ATOM 0 HG23 ILE A 26 7.034 -5.310 -4.592 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.499 -4.165 -0.240 1.00 0.00 H new ATOM 0 HD12 ILE A 26 6.057 -5.208 -0.211 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.540 -5.762 -1.025 1.00 0.00 H new ATOM 351 N PRO A 27 3.678 -5.488 -5.904 1.00 0.00 N ATOM 352 CA PRO A 27 4.606 -4.685 -6.744 1.00 0.00 C ATOM 353 C PRO A 27 4.254 -3.187 -6.788 1.00 0.00 C ATOM 354 O PRO A 27 5.145 -2.336 -6.716 1.00 0.00 O ATOM 355 CB PRO A 27 4.464 -5.317 -8.137 1.00 0.00 C ATOM 356 CG PRO A 27 3.122 -5.965 -8.144 1.00 0.00 C ATOM 357 CD PRO A 27 2.866 -6.414 -6.731 1.00 0.00 C ATOM 0 HA PRO A 27 5.621 -4.708 -6.346 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.540 -4.563 -8.920 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.253 -6.046 -8.320 1.00 0.00 H new ATOM 0 HG2 PRO A 27 2.354 -5.266 -8.476 1.00 0.00 H new ATOM 0 HG3 PRO A 27 3.102 -6.811 -8.831 1.00 0.00 H new ATOM 0 HD2 PRO A 27 1.808 -6.350 -6.478 1.00 0.00 H new ATOM 0 HD3 PRO A 27 3.168 -7.451 -6.581 1.00 0.00 H new ATOM 365 N GLY A 28 2.950 -2.884 -6.905 1.00 0.00 N ATOM 366 CA GLY A 28 2.487 -1.500 -6.947 1.00 0.00 C ATOM 367 C GLY A 28 2.547 -0.883 -8.336 1.00 0.00 C ATOM 368 O GLY A 28 2.894 0.293 -8.475 1.00 0.00 O ATOM 0 H GLY A 28 2.207 -3.580 -6.971 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.460 -1.457 -6.583 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.092 -0.902 -6.266 1.00 0.00 H new ATOM 372 N ASN A 29 2.222 -1.683 -9.364 1.00 0.00 N ATOM 373 CA ASN A 29 2.228 -1.213 -10.757 1.00 0.00 C ATOM 374 C ASN A 29 1.195 -1.984 -11.613 1.00 0.00 C ATOM 375 O ASN A 29 1.559 -2.939 -12.312 1.00 0.00 O ATOM 376 CB ASN A 29 3.641 -1.299 -11.384 1.00 0.00 C ATOM 377 CG ASN A 29 4.331 -2.642 -11.175 1.00 0.00 C ATOM 378 OD1 ASN A 29 4.162 -3.569 -11.966 1.00 0.00 O ATOM 379 ND2 ASN A 29 5.113 -2.745 -10.107 1.00 0.00 N ATOM 0 H ASN A 29 1.951 -2.660 -9.255 1.00 0.00 H new ATOM 0 HA ASN A 29 1.938 -0.162 -10.744 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.565 -1.104 -12.454 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.264 -0.512 -10.960 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.603 -3.619 -9.916 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.224 -1.950 -9.478 1.00 0.00 H new ATOM 386 N PRO A 30 -0.120 -1.605 -11.559 1.00 0.00 N ATOM 387 CA PRO A 30 -0.641 -0.501 -10.727 1.00 0.00 C ATOM 388 C PRO A 30 -1.010 -0.936 -9.298 1.00 0.00 C ATOM 389 O PRO A 30 -0.959 -0.130 -8.364 1.00 0.00 O ATOM 390 CB PRO A 30 -1.888 -0.057 -11.496 1.00 0.00 C ATOM 391 CG PRO A 30 -2.356 -1.253 -12.274 1.00 0.00 C ATOM 392 CD PRO A 30 -1.204 -2.235 -12.349 1.00 0.00 C ATOM 0 HA PRO A 30 0.102 0.283 -10.582 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.663 0.289 -10.812 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.657 0.774 -12.163 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.218 -1.711 -11.789 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -2.673 -0.958 -13.274 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.483 -3.204 -11.936 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.895 -2.405 -13.380 1.00 0.00 H new ATOM 400 N ASP A 31 -1.383 -2.215 -9.151 1.00 0.00 N ATOM 401 CA ASP A 31 -1.774 -2.785 -7.856 1.00 0.00 C ATOM 402 C ASP A 31 -0.565 -3.306 -7.082 1.00 0.00 C ATOM 403 O ASP A 31 0.419 -3.757 -7.678 1.00 0.00 O ATOM 404 CB ASP A 31 -2.778 -3.925 -8.059 1.00 0.00 C ATOM 405 CG ASP A 31 -4.133 -3.441 -8.537 1.00 0.00 C ATOM 406 OD1 ASP A 31 -4.237 -3.033 -9.713 1.00 0.00 O ATOM 407 OD2 ASP A 31 -5.090 -3.470 -7.735 1.00 0.00 O ATOM 0 H ASP A 31 -1.422 -2.880 -9.923 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.236 -1.987 -7.274 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.375 -4.633 -8.783 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -2.901 -4.465 -7.120 1.00 0.00 H new ATOM 412 N GLY A 32 -0.657 -3.232 -5.752 1.00 0.00 N ATOM 413 CA GLY A 32 0.413 -3.704 -4.885 1.00 0.00 C ATOM 414 C GLY A 32 -0.087 -4.047 -3.496 1.00 0.00 C ATOM 415 O GLY A 32 -1.143 -3.572 -3.082 1.00 0.00 O ATOM 0 H GLY A 32 -1.463 -2.849 -5.257 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.878 -4.584 -5.330 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.185 -2.938 -4.813 1.00 0.00 H new ATOM 419 N THR A 33 0.672 -4.878 -2.780 1.00 0.00 N ATOM 420 CA THR A 33 0.308 -5.290 -1.422 1.00 0.00 C ATOM 421 C THR A 33 1.041 -4.430 -0.393 1.00 0.00 C ATOM 422 O THR A 33 2.196 -4.047 -0.608 1.00 0.00 O ATOM 423 CB THR A 33 0.633 -6.783 -1.167 1.00 0.00 C ATOM 424 OG1 THR A 33 0.581 -7.523 -2.395 1.00 0.00 O ATOM 425 CG2 THR A 33 -0.347 -7.399 -0.174 1.00 0.00 C ATOM 0 H THR A 33 1.546 -5.281 -3.119 1.00 0.00 H new ATOM 0 HA THR A 33 -0.768 -5.152 -1.320 1.00 0.00 H new ATOM 0 HB THR A 33 1.638 -6.833 -0.749 1.00 0.00 H new ATOM 0 HG1 THR A 33 1.331 -7.259 -2.968 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.093 -8.447 -0.015 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.289 -6.864 0.774 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.360 -7.327 -0.570 1.00 0.00 H new ATOM 433 N CYS A 34 0.361 -4.133 0.721 1.00 0.00 N ATOM 434 CA CYS A 34 0.940 -3.314 1.789 1.00 0.00 C ATOM 435 C CYS A 34 1.713 -4.169 2.799 1.00 0.00 C ATOM 436 O CYS A 34 1.124 -4.961 3.548 1.00 0.00 O ATOM 437 CB CYS A 34 -0.154 -2.504 2.495 1.00 0.00 C ATOM 438 SG CYS A 34 -0.643 -0.987 1.610 1.00 0.00 S ATOM 0 H CYS A 34 -0.591 -4.449 0.905 1.00 0.00 H new ATOM 0 HA CYS A 34 1.649 -2.624 1.331 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.033 -3.136 2.625 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.194 -2.234 3.492 1.00 0.00 H new ATOM 443 N TYR A 35 3.041 -4.001 2.790 1.00 0.00 N ATOM 444 CA TYR A 35 3.938 -4.727 3.692 1.00 0.00 C ATOM 445 C TYR A 35 4.786 -3.752 4.512 1.00 0.00 C ATOM 446 O TYR A 35 4.931 -2.583 4.141 1.00 0.00 O ATOM 447 CB TYR A 35 4.855 -5.673 2.898 1.00 0.00 C ATOM 448 CG TYR A 35 4.188 -6.952 2.423 1.00 0.00 C ATOM 449 CD1 TYR A 35 3.817 -7.948 3.324 1.00 0.00 C ATOM 450 CD2 TYR A 35 3.945 -7.171 1.072 1.00 0.00 C ATOM 451 CE1 TYR A 35 3.223 -9.118 2.891 1.00 0.00 C ATOM 452 CE2 TYR A 35 3.349 -8.340 0.633 1.00 0.00 C ATOM 453 CZ TYR A 35 2.991 -9.308 1.546 1.00 0.00 C ATOM 454 OH TYR A 35 2.399 -10.472 1.112 1.00 0.00 O ATOM 0 H TYR A 35 3.521 -3.360 2.159 1.00 0.00 H new ATOM 0 HA TYR A 35 3.324 -5.318 4.372 1.00 0.00 H new ATOM 0 HB2 TYR A 35 5.243 -5.138 2.031 1.00 0.00 H new ATOM 0 HB3 TYR A 35 5.711 -5.935 3.520 1.00 0.00 H new ATOM 0 HD1 TYR A 35 3.997 -7.803 4.379 1.00 0.00 H new ATOM 0 HD2 TYR A 35 4.226 -6.416 0.353 1.00 0.00 H new ATOM 0 HE1 TYR A 35 2.942 -9.880 3.603 1.00 0.00 H new ATOM 0 HE2 TYR A 35 3.165 -8.493 -0.420 1.00 0.00 H new ATOM 0 HH TYR A 35 2.306 -10.448 0.137 1.00 0.00 H new ATOM 464 N TYR A 36 5.346 -4.246 5.626 1.00 0.00 N ATOM 465 CA TYR A 36 6.182 -3.431 6.510 1.00 0.00 C ATOM 466 C TYR A 36 7.663 -3.584 6.154 1.00 0.00 C ATOM 467 O TYR A 36 8.139 -4.697 5.914 1.00 0.00 O ATOM 468 CB TYR A 36 5.946 -3.831 7.972 1.00 0.00 C ATOM 469 CG TYR A 36 6.306 -2.753 8.975 1.00 0.00 C ATOM 470 CD1 TYR A 36 5.370 -1.807 9.374 1.00 0.00 C ATOM 471 CD2 TYR A 36 7.582 -2.685 9.522 1.00 0.00 C ATOM 472 CE1 TYR A 36 5.695 -0.824 10.289 1.00 0.00 C ATOM 473 CE2 TYR A 36 7.914 -1.706 10.438 1.00 0.00 C ATOM 474 CZ TYR A 36 6.968 -0.778 10.818 1.00 0.00 C ATOM 475 OH TYR A 36 7.295 0.200 11.729 1.00 0.00 O ATOM 0 H TYR A 36 5.232 -5.212 5.934 1.00 0.00 H new ATOM 0 HA TYR A 36 5.905 -2.385 6.377 1.00 0.00 H new ATOM 0 HB2 TYR A 36 4.896 -4.095 8.100 1.00 0.00 H new ATOM 0 HB3 TYR A 36 6.529 -4.725 8.191 1.00 0.00 H new ATOM 0 HD1 TYR A 36 4.372 -1.841 8.962 1.00 0.00 H new ATOM 0 HD2 TYR A 36 8.326 -3.410 9.226 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.956 -0.095 10.588 1.00 0.00 H new ATOM 0 HE2 TYR A 36 8.910 -1.668 10.854 1.00 0.00 H new ATOM 0 HH TYR A 36 7.217 1.081 11.306 1.00 0.00 H new ATOM 485 N LEU A 37 8.376 -2.452 6.126 1.00 0.00 N ATOM 486 CA LEU A 37 9.804 -2.434 5.808 1.00 0.00 C ATOM 487 C LEU A 37 10.644 -2.338 7.082 1.00 0.00 C ATOM 488 O LEU A 37 11.441 -3.266 7.332 1.00 0.00 O ATOM 489 CB LEU A 37 10.131 -1.266 4.865 1.00 0.00 C ATOM 490 CG LEU A 37 9.662 -1.433 3.415 1.00 0.00 C ATOM 491 CD1 LEU A 37 9.432 -0.072 2.776 1.00 0.00 C ATOM 492 CD2 LEU A 37 10.677 -2.230 2.602 1.00 0.00 C ATOM 493 OXT LEU A 37 10.490 -1.342 7.824 1.00 0.00 O ATOM 0 H LEU A 37 7.982 -1.532 6.322 1.00 0.00 H new ATOM 0 HA LEU A 37 10.051 -3.369 5.304 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.683 -0.359 5.271 1.00 0.00 H new ATOM 0 HB3 LEU A 37 11.211 -1.115 4.864 1.00 0.00 H new ATOM 0 HG LEU A 37 8.722 -1.985 3.423 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.099 -0.205 1.747 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.670 0.469 3.337 1.00 0.00 H new ATOM 0 HD13 LEU A 37 10.362 0.497 2.786 1.00 0.00 H new ATOM 0 HD21 LEU A 37 10.321 -2.334 1.577 1.00 0.00 H new ATOM 0 HD22 LEU A 37 11.634 -1.708 2.602 1.00 0.00 H new ATOM 0 HD23 LEU A 37 10.803 -3.218 3.045 1.00 0.00 H new TER 505 LEU A 37