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= -0.329 X(o=-0.33,f=-0.42) USER MOD Single : A 13 GLN : amide:sc= -0.498 X(o=-0.5,f=-0.12) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -2.04! C(o=-2!,f=-3.4!) USER MOD Single : A 33 THR OG1 : rot 70:sc= 0.498 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot -55:sc= 0.694 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -8.258 10.996 4.265 1.00 0.00 N HETATM 2 CA PCA A 1 -7.221 10.075 3.798 1.00 0.00 C HETATM 3 CB PCA A 1 -6.395 9.882 5.091 1.00 0.00 C HETATM 4 CG PCA A 1 -6.959 10.653 6.189 1.00 0.00 C HETATM 5 CD PCA A 1 -8.172 11.354 5.572 1.00 0.00 C HETATM 6 OE PCA A 1 -8.927 12.112 6.180 1.00 0.00 O HETATM 7 C PCA A 1 -7.804 8.749 3.313 1.00 0.00 C HETATM 8 O PCA A 1 -8.771 8.242 3.891 1.00 0.00 O HETATM 0 H2 PCA A 1 -7.817 11.882 4.585 1.00 0.00 H new HETATM 0 HA PCA A 1 -6.654 10.446 2.944 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -6.372 8.825 5.358 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -5.364 10.190 4.918 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -7.251 10.009 7.019 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -6.240 11.372 6.581 1.00 0.00 H new ATOM 15 N GLY A 2 -7.206 8.203 2.250 1.00 0.00 N ATOM 16 CA GLY A 2 -7.663 6.941 1.686 1.00 0.00 C ATOM 17 C GLY A 2 -6.519 5.995 1.377 1.00 0.00 C ATOM 18 O GLY A 2 -6.392 5.519 0.244 1.00 0.00 O ATOM 0 H GLY A 2 -6.408 8.617 1.768 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -8.348 6.461 2.385 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -8.225 7.137 0.773 1.00 0.00 H new ATOM 22 N CYS A 3 -5.689 5.727 2.389 1.00 0.00 N ATOM 23 CA CYS A 3 -4.541 4.830 2.242 1.00 0.00 C ATOM 24 C CYS A 3 -4.866 3.437 2.780 1.00 0.00 C ATOM 25 O CYS A 3 -5.723 3.288 3.657 1.00 0.00 O ATOM 26 CB CYS A 3 -3.321 5.407 2.968 1.00 0.00 C ATOM 27 SG CYS A 3 -3.544 5.612 4.766 1.00 0.00 S ATOM 0 H CYS A 3 -5.792 6.121 3.324 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.311 4.741 1.180 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.466 4.754 2.792 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.078 6.376 2.531 1.00 0.00 H new ATOM 32 N ALA A 4 -4.172 2.422 2.248 1.00 0.00 N ATOM 33 CA ALA A 4 -4.379 1.033 2.665 1.00 0.00 C ATOM 34 C ALA A 4 -3.432 0.634 3.791 1.00 0.00 C ATOM 35 O ALA A 4 -2.323 1.167 3.899 1.00 0.00 O ATOM 36 CB ALA A 4 -4.196 0.094 1.482 1.00 0.00 C ATOM 0 H ALA A 4 -3.461 2.540 1.526 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.400 0.953 3.039 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.353 -0.935 1.806 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -4.918 0.343 0.704 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.186 0.200 1.086 1.00 0.00 H new ATOM 42 N PHE A 5 -3.884 -0.309 4.625 1.00 0.00 N ATOM 43 CA PHE A 5 -3.084 -0.809 5.744 1.00 0.00 C ATOM 44 C PHE A 5 -2.383 -2.124 5.367 1.00 0.00 C ATOM 45 O PHE A 5 -2.613 -2.671 4.286 1.00 0.00 O ATOM 46 CB PHE A 5 -3.948 -0.977 7.019 1.00 0.00 C ATOM 47 CG PHE A 5 -5.252 -1.720 6.832 1.00 0.00 C ATOM 48 CD1 PHE A 5 -5.277 -3.105 6.751 1.00 0.00 C ATOM 49 CD2 PHE A 5 -6.450 -1.027 6.750 1.00 0.00 C ATOM 50 CE1 PHE A 5 -6.471 -3.782 6.590 1.00 0.00 C ATOM 51 CE2 PHE A 5 -7.646 -1.700 6.588 1.00 0.00 C ATOM 52 CZ PHE A 5 -7.657 -3.079 6.508 1.00 0.00 C ATOM 0 H PHE A 5 -4.804 -0.742 4.544 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.314 -0.070 5.966 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.357 -1.501 7.770 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.169 0.012 7.420 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.353 -3.660 6.814 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.448 0.051 6.813 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.477 -4.860 6.528 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.572 -1.148 6.524 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.591 -3.606 6.382 1.00 0.00 H new ATOM 62 N GLU A 6 -1.528 -2.619 6.273 1.00 0.00 N ATOM 63 CA GLU A 6 -0.762 -3.860 6.067 1.00 0.00 C ATOM 64 C GLU A 6 -1.670 -5.092 5.929 1.00 0.00 C ATOM 65 O GLU A 6 -2.567 -5.307 6.750 1.00 0.00 O ATOM 66 CB GLU A 6 0.205 -4.065 7.241 1.00 0.00 C ATOM 67 CG GLU A 6 1.427 -4.915 6.911 1.00 0.00 C ATOM 68 CD GLU A 6 2.292 -5.186 8.126 1.00 0.00 C ATOM 69 OE1 GLU A 6 2.953 -4.242 8.607 1.00 0.00 O ATOM 70 OE2 GLU A 6 2.305 -6.341 8.600 1.00 0.00 O ATOM 0 H GLU A 6 -1.347 -2.171 7.171 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.211 -3.754 5.133 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.541 -3.090 7.594 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.336 -4.533 8.064 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.101 -5.863 6.483 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.022 -4.409 6.151 1.00 0.00 H new ATOM 77 N GLY A 7 -1.417 -5.884 4.880 1.00 0.00 N ATOM 78 CA GLY A 7 -2.183 -7.106 4.648 1.00 0.00 C ATOM 79 C GLY A 7 -3.267 -6.988 3.583 1.00 0.00 C ATOM 80 O GLY A 7 -4.076 -7.909 3.435 1.00 0.00 O ATOM 0 H GLY A 7 -0.693 -5.699 4.186 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.495 -7.900 4.359 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.647 -7.411 5.586 1.00 0.00 H new ATOM 84 N GLU A 8 -3.295 -5.870 2.843 1.00 0.00 N ATOM 85 CA GLU A 8 -4.300 -5.670 1.788 1.00 0.00 C ATOM 86 C GLU A 8 -3.665 -5.119 0.499 1.00 0.00 C ATOM 87 O GLU A 8 -2.458 -4.843 0.457 1.00 0.00 O ATOM 88 CB GLU A 8 -5.452 -4.758 2.284 1.00 0.00 C ATOM 89 CG GLU A 8 -5.048 -3.327 2.632 1.00 0.00 C ATOM 90 CD GLU A 8 -6.234 -2.385 2.686 1.00 0.00 C ATOM 91 OE1 GLU A 8 -6.630 -1.868 1.620 1.00 0.00 O ATOM 92 OE2 GLU A 8 -6.767 -2.163 3.792 1.00 0.00 O ATOM 0 H GLU A 8 -2.639 -5.096 2.954 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.725 -6.645 1.548 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.223 -4.723 1.514 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.902 -5.216 3.165 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.539 -3.321 3.596 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.334 -2.965 1.893 1.00 0.00 H new ATOM 99 N SER A 9 -4.498 -4.964 -0.544 1.00 0.00 N ATOM 100 CA SER A 9 -4.055 -4.454 -1.842 1.00 0.00 C ATOM 101 C SER A 9 -4.191 -2.933 -1.914 1.00 0.00 C ATOM 102 O SER A 9 -5.138 -2.359 -1.368 1.00 0.00 O ATOM 103 CB SER A 9 -4.859 -5.107 -2.971 1.00 0.00 C ATOM 104 OG SER A 9 -6.254 -4.959 -2.763 1.00 0.00 O ATOM 0 H SER A 9 -5.492 -5.189 -0.506 1.00 0.00 H new ATOM 0 HA SER A 9 -3.001 -4.707 -1.961 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.582 -4.658 -3.925 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.609 -6.166 -3.033 1.00 0.00 H new ATOM 0 HG SER A 9 -6.741 -5.384 -3.500 1.00 0.00 H new ATOM 110 N CYS A 10 -3.231 -2.297 -2.593 1.00 0.00 N ATOM 111 CA CYS A 10 -3.204 -0.842 -2.750 1.00 0.00 C ATOM 112 C CYS A 10 -2.900 -0.454 -4.196 1.00 0.00 C ATOM 113 O CYS A 10 -1.960 -0.980 -4.801 1.00 0.00 O ATOM 114 CB CYS A 10 -2.154 -0.236 -1.810 1.00 0.00 C ATOM 115 SG CYS A 10 -0.566 -1.137 -1.801 1.00 0.00 S ATOM 0 H CYS A 10 -2.454 -2.776 -3.047 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.188 -0.450 -2.492 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.973 0.798 -2.102 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.555 -0.216 -0.797 1.00 0.00 H new ATOM 120 N ASN A 11 -3.712 0.461 -4.742 1.00 0.00 N ATOM 121 CA ASN A 11 -3.541 0.940 -6.116 1.00 0.00 C ATOM 122 C ASN A 11 -2.844 2.297 -6.135 1.00 0.00 C ATOM 123 O ASN A 11 -3.372 3.288 -5.617 1.00 0.00 O ATOM 124 CB ASN A 11 -4.893 1.035 -6.830 1.00 0.00 C ATOM 125 CG ASN A 11 -5.256 -0.245 -7.554 1.00 0.00 C ATOM 126 OD1 ASN A 11 -5.974 -1.091 -7.023 1.00 0.00 O ATOM 127 ND2 ASN A 11 -4.753 -0.392 -8.775 1.00 0.00 N ATOM 0 H ASN A 11 -4.497 0.885 -4.248 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.916 0.221 -6.645 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.669 1.270 -6.102 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.866 1.858 -7.544 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.958 -1.234 -9.313 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.162 0.337 -9.174 1.00 0.00 H new ATOM 134 N VAL A 12 -1.666 2.339 -6.777 1.00 0.00 N ATOM 135 CA VAL A 12 -0.846 3.568 -6.871 1.00 0.00 C ATOM 136 C VAL A 12 -1.454 4.630 -7.818 1.00 0.00 C ATOM 137 O VAL A 12 -0.804 5.633 -8.136 1.00 0.00 O ATOM 138 CB VAL A 12 0.622 3.253 -7.311 1.00 0.00 C ATOM 139 CG1 VAL A 12 1.343 2.438 -6.244 1.00 0.00 C ATOM 140 CG2 VAL A 12 0.682 2.528 -8.659 1.00 0.00 C ATOM 0 H VAL A 12 -1.253 1.531 -7.244 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.836 3.987 -5.865 1.00 0.00 H new ATOM 0 HB VAL A 12 1.128 4.211 -7.431 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.362 2.231 -6.571 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.369 3.002 -5.311 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.815 1.498 -6.085 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.722 2.332 -8.921 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.141 1.584 -8.589 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.226 3.151 -9.428 1.00 0.00 H new ATOM 150 N GLN A 13 -2.701 4.405 -8.243 1.00 0.00 N ATOM 151 CA GLN A 13 -3.392 5.316 -9.148 1.00 0.00 C ATOM 152 C GLN A 13 -4.376 6.211 -8.390 1.00 0.00 C ATOM 153 O GLN A 13 -4.553 7.380 -8.740 1.00 0.00 O ATOM 154 CB GLN A 13 -4.136 4.504 -10.220 1.00 0.00 C ATOM 155 CG GLN A 13 -4.194 5.159 -11.600 1.00 0.00 C ATOM 156 CD GLN A 13 -5.194 6.300 -11.685 1.00 0.00 C ATOM 157 OE1 GLN A 13 -6.376 6.085 -11.955 1.00 0.00 O ATOM 158 NE2 GLN A 13 -4.720 7.521 -11.468 1.00 0.00 N ATOM 0 H GLN A 13 -3.253 3.592 -7.970 1.00 0.00 H new ATOM 0 HA GLN A 13 -2.652 5.960 -9.622 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.655 3.530 -10.316 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.155 4.324 -9.876 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.204 5.534 -11.858 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.452 4.403 -12.342 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.733 7.653 -11.247 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.343 8.327 -11.522 1.00 0.00 H new ATOM 167 N PHE A 14 -5.005 5.653 -7.341 1.00 0.00 N ATOM 168 CA PHE A 14 -6.002 6.387 -6.541 1.00 0.00 C ATOM 169 C PHE A 14 -5.994 5.982 -5.062 1.00 0.00 C ATOM 170 O PHE A 14 -6.368 6.789 -4.206 1.00 0.00 O ATOM 171 CB PHE A 14 -7.418 6.172 -7.119 1.00 0.00 C ATOM 172 CG PHE A 14 -7.623 4.809 -7.725 1.00 0.00 C ATOM 173 CD1 PHE A 14 -7.999 3.731 -6.941 1.00 0.00 C ATOM 174 CD2 PHE A 14 -7.402 4.606 -9.076 1.00 0.00 C ATOM 175 CE1 PHE A 14 -8.154 2.477 -7.495 1.00 0.00 C ATOM 176 CE2 PHE A 14 -7.548 3.353 -9.635 1.00 0.00 C ATOM 177 CZ PHE A 14 -7.926 2.288 -8.843 1.00 0.00 C ATOM 0 H PHE A 14 -4.841 4.696 -7.027 1.00 0.00 H new ATOM 0 HA PHE A 14 -5.727 7.440 -6.597 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.151 6.322 -6.326 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -7.610 6.930 -7.878 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.173 3.874 -5.885 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.112 5.438 -9.700 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.453 1.645 -6.875 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.367 3.206 -10.690 1.00 0.00 H new ATOM 0 HZ PHE A 14 -8.043 1.307 -9.278 1.00 0.00 H new ATOM 187 N TYR A 15 -5.570 4.745 -4.759 1.00 0.00 N ATOM 188 CA TYR A 15 -5.554 4.261 -3.374 1.00 0.00 C ATOM 189 C TYR A 15 -4.139 3.819 -2.939 1.00 0.00 C ATOM 190 O TYR A 15 -3.790 2.638 -3.064 1.00 0.00 O ATOM 191 CB TYR A 15 -6.565 3.113 -3.209 1.00 0.00 C ATOM 192 CG TYR A 15 -7.115 2.970 -1.804 1.00 0.00 C ATOM 193 CD1 TYR A 15 -8.194 3.736 -1.378 1.00 0.00 C ATOM 194 CD2 TYR A 15 -6.557 2.068 -0.907 1.00 0.00 C ATOM 195 CE1 TYR A 15 -8.700 3.608 -0.099 1.00 0.00 C ATOM 196 CE2 TYR A 15 -7.059 1.933 0.374 1.00 0.00 C ATOM 197 CZ TYR A 15 -8.129 2.705 0.773 1.00 0.00 C ATOM 198 OH TYR A 15 -8.630 2.574 2.048 1.00 0.00 O ATOM 0 H TYR A 15 -5.238 4.070 -5.448 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.845 5.085 -2.723 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.395 3.272 -3.898 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.086 2.177 -3.497 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -8.644 4.443 -2.059 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.718 1.462 -1.215 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.538 4.212 0.216 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.615 1.226 1.059 1.00 0.00 H new ATOM 0 HH TYR A 15 -8.116 1.895 2.533 1.00 0.00 H new ATOM 208 N PRO A 16 -3.285 4.765 -2.439 1.00 0.00 N ATOM 209 CA PRO A 16 -1.919 4.434 -1.987 1.00 0.00 C ATOM 210 C PRO A 16 -1.896 3.775 -0.594 1.00 0.00 C ATOM 211 O PRO A 16 -2.949 3.587 0.022 1.00 0.00 O ATOM 212 CB PRO A 16 -1.221 5.802 -1.969 1.00 0.00 C ATOM 213 CG PRO A 16 -2.302 6.805 -1.732 1.00 0.00 C ATOM 214 CD PRO A 16 -3.571 6.220 -2.303 1.00 0.00 C ATOM 0 HA PRO A 16 -1.434 3.703 -2.635 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -0.467 5.846 -1.183 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.710 5.993 -2.913 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.415 7.008 -0.667 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.062 7.753 -2.213 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.421 6.397 -1.644 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.816 6.668 -3.266 1.00 0.00 H new ATOM 222 N CYS A 17 -0.693 3.424 -0.115 1.00 0.00 N ATOM 223 CA CYS A 17 -0.525 2.793 1.199 1.00 0.00 C ATOM 224 C CYS A 17 -0.345 3.851 2.294 1.00 0.00 C ATOM 225 O CYS A 17 0.012 4.997 2.001 1.00 0.00 O ATOM 226 CB CYS A 17 0.674 1.840 1.177 1.00 0.00 C ATOM 227 SG CYS A 17 0.645 0.577 2.490 1.00 0.00 S ATOM 0 H CYS A 17 0.180 3.568 -0.622 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.426 2.222 1.423 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.710 1.341 0.209 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.590 2.424 1.269 1.00 0.00 H new ATOM 232 N CYS A 18 -0.592 3.457 3.553 1.00 0.00 N ATOM 233 CA CYS A 18 -0.474 4.367 4.701 1.00 0.00 C ATOM 234 C CYS A 18 0.993 4.543 5.150 1.00 0.00 C ATOM 235 O CYS A 18 1.588 3.608 5.700 1.00 0.00 O ATOM 236 CB CYS A 18 -1.326 3.860 5.871 1.00 0.00 C ATOM 237 SG CYS A 18 -3.111 3.776 5.516 1.00 0.00 S ATOM 0 H CYS A 18 -0.876 2.509 3.802 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.841 5.343 4.383 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.977 2.868 6.156 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.168 4.513 6.730 1.00 0.00 H new ATOM 242 N PRO A 19 1.609 5.743 4.905 1.00 0.00 N ATOM 243 CA PRO A 19 3.000 6.015 5.307 1.00 0.00 C ATOM 244 C PRO A 19 3.124 6.454 6.779 1.00 0.00 C ATOM 245 O PRO A 19 2.114 6.597 7.475 1.00 0.00 O ATOM 246 CB PRO A 19 3.410 7.143 4.352 1.00 0.00 C ATOM 247 CG PRO A 19 2.153 7.892 4.050 1.00 0.00 C ATOM 248 CD PRO A 19 1.012 6.910 4.193 1.00 0.00 C ATOM 0 HA PRO A 19 3.632 5.129 5.244 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.153 7.794 4.811 1.00 0.00 H new ATOM 0 HB3 PRO A 19 3.856 6.743 3.441 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.029 8.731 4.735 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.183 8.306 3.042 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.187 7.341 4.760 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.614 6.620 3.221 1.00 0.00 H new ATOM 256 N GLY A 20 4.367 6.663 7.233 1.00 0.00 N ATOM 257 CA GLY A 20 4.611 7.083 8.608 1.00 0.00 C ATOM 258 C GLY A 20 5.057 5.943 9.506 1.00 0.00 C ATOM 259 O GLY A 20 5.938 6.125 10.352 1.00 0.00 O ATOM 0 H GLY A 20 5.209 6.548 6.669 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.373 7.863 8.614 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.701 7.524 9.014 1.00 0.00 H new ATOM 263 N LEU A 21 4.444 4.766 9.319 1.00 0.00 N ATOM 264 CA LEU A 21 4.767 3.575 10.114 1.00 0.00 C ATOM 265 C LEU A 21 5.892 2.759 9.470 1.00 0.00 C ATOM 266 O LEU A 21 6.751 2.217 10.172 1.00 0.00 O ATOM 267 CB LEU A 21 3.520 2.695 10.288 1.00 0.00 C ATOM 268 CG LEU A 21 2.383 3.310 11.116 1.00 0.00 C ATOM 269 CD1 LEU A 21 1.038 2.776 10.648 1.00 0.00 C ATOM 270 CD2 LEU A 21 2.577 3.021 12.600 1.00 0.00 C ATOM 0 H LEU A 21 3.717 4.614 8.619 1.00 0.00 H new ATOM 0 HA LEU A 21 5.110 3.914 11.092 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.132 2.446 9.300 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.821 1.758 10.757 1.00 0.00 H new ATOM 0 HG LEU A 21 2.402 4.390 10.971 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.242 3.221 11.245 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.891 3.031 9.598 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.016 1.693 10.765 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.760 3.466 13.167 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.587 1.943 12.763 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.524 3.447 12.933 1.00 0.00 H new ATOM 282 N GLY A 22 5.873 2.679 8.133 1.00 0.00 N ATOM 283 CA GLY A 22 6.887 1.934 7.400 1.00 0.00 C ATOM 284 C GLY A 22 6.290 0.844 6.531 1.00 0.00 C ATOM 285 O GLY A 22 6.714 -0.314 6.603 1.00 0.00 O ATOM 0 H GLY A 22 5.167 3.122 7.545 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.458 2.621 6.775 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.588 1.489 8.106 1.00 0.00 H new ATOM 289 N LEU A 23 5.305 1.222 5.709 1.00 0.00 N ATOM 290 CA LEU A 23 4.631 0.281 4.813 1.00 0.00 C ATOM 291 C LEU A 23 4.900 0.630 3.353 1.00 0.00 C ATOM 292 O LEU A 23 5.110 1.799 3.015 1.00 0.00 O ATOM 293 CB LEU A 23 3.116 0.273 5.078 1.00 0.00 C ATOM 294 CG LEU A 23 2.680 -0.162 6.487 1.00 0.00 C ATOM 295 CD1 LEU A 23 1.281 0.351 6.789 1.00 0.00 C ATOM 296 CD2 LEU A 23 2.720 -1.679 6.630 1.00 0.00 C ATOM 0 H LEU A 23 4.957 2.179 5.647 1.00 0.00 H new ATOM 0 HA LEU A 23 5.031 -0.713 5.011 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.730 1.275 4.893 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.644 -0.389 4.353 1.00 0.00 H new ATOM 0 HG LEU A 23 3.380 0.268 7.203 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.986 0.035 7.790 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.273 1.440 6.735 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.580 -0.054 6.059 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.407 -1.958 7.636 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.046 -2.131 5.902 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.735 -2.034 6.454 1.00 0.00 H new ATOM 308 N THR A 24 4.890 -0.398 2.497 1.00 0.00 N ATOM 309 CA THR A 24 5.137 -0.222 1.063 1.00 0.00 C ATOM 310 C THR A 24 4.200 -1.103 0.223 1.00 0.00 C ATOM 311 O THR A 24 3.726 -2.143 0.693 1.00 0.00 O ATOM 312 CB THR A 24 6.629 -0.508 0.698 1.00 0.00 C ATOM 313 OG1 THR A 24 6.853 -0.274 -0.699 1.00 0.00 O ATOM 314 CG2 THR A 24 7.060 -1.938 1.048 1.00 0.00 C ATOM 0 H THR A 24 4.713 -1.363 2.775 1.00 0.00 H new ATOM 0 HA THR A 24 4.927 0.821 0.827 1.00 0.00 H new ATOM 0 HB THR A 24 7.233 0.175 1.295 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.792 -0.455 -0.915 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.105 -2.081 0.773 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.941 -2.102 2.119 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.441 -2.649 0.501 1.00 0.00 H new ATOM 322 N CYS A 25 3.948 -0.666 -1.017 1.00 0.00 N ATOM 323 CA CYS A 25 3.088 -1.393 -1.948 1.00 0.00 C ATOM 324 C CYS A 25 3.929 -2.242 -2.902 1.00 0.00 C ATOM 325 O CYS A 25 4.797 -1.717 -3.609 1.00 0.00 O ATOM 326 CB CYS A 25 2.223 -0.410 -2.741 1.00 0.00 C ATOM 327 SG CYS A 25 0.847 0.320 -1.793 1.00 0.00 S ATOM 0 H CYS A 25 4.334 0.198 -1.398 1.00 0.00 H new ATOM 0 HA CYS A 25 2.438 -2.055 -1.376 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.858 0.394 -3.114 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.816 -0.924 -3.611 1.00 0.00 H new ATOM 332 N ILE A 26 3.671 -3.555 -2.909 1.00 0.00 N ATOM 333 CA ILE A 26 4.404 -4.489 -3.771 1.00 0.00 C ATOM 334 C ILE A 26 3.419 -5.341 -4.602 1.00 0.00 C ATOM 335 O ILE A 26 2.557 -6.008 -4.024 1.00 0.00 O ATOM 336 CB ILE A 26 5.355 -5.414 -2.942 1.00 0.00 C ATOM 337 CG1 ILE A 26 6.310 -4.571 -2.077 1.00 0.00 C ATOM 338 CG2 ILE A 26 6.166 -6.341 -3.856 1.00 0.00 C ATOM 339 CD1 ILE A 26 6.667 -5.207 -0.747 1.00 0.00 C ATOM 0 H ILE A 26 2.959 -3.995 -2.326 1.00 0.00 H new ATOM 0 HA ILE A 26 5.022 -3.898 -4.447 1.00 0.00 H new ATOM 0 HB ILE A 26 4.732 -6.029 -2.293 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.227 -4.390 -2.638 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.852 -3.599 -1.891 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.817 -6.971 -3.250 1.00 0.00 H new ATOM 0 HG22 ILE A 26 5.487 -6.969 -4.432 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.771 -5.742 -4.537 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.343 -4.550 -0.199 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.760 -5.363 -0.163 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.155 -6.166 -0.922 1.00 0.00 H new ATOM 351 N PRO A 27 3.533 -5.336 -5.972 1.00 0.00 N ATOM 352 CA PRO A 27 4.544 -4.565 -6.729 1.00 0.00 C ATOM 353 C PRO A 27 4.209 -3.071 -6.804 1.00 0.00 C ATOM 354 O PRO A 27 5.098 -2.223 -6.682 1.00 0.00 O ATOM 355 CB PRO A 27 4.513 -5.185 -8.139 1.00 0.00 C ATOM 356 CG PRO A 27 3.533 -6.315 -8.091 1.00 0.00 C ATOM 357 CD PRO A 27 2.660 -6.089 -6.890 1.00 0.00 C ATOM 0 HA PRO A 27 5.521 -4.619 -6.249 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.214 -4.445 -8.881 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.502 -5.542 -8.426 1.00 0.00 H new ATOM 0 HG2 PRO A 27 2.935 -6.346 -9.002 1.00 0.00 H new ATOM 0 HG3 PRO A 27 4.051 -7.271 -8.017 1.00 0.00 H new ATOM 0 HD2 PRO A 27 1.763 -5.525 -7.145 1.00 0.00 H new ATOM 0 HD3 PRO A 27 2.330 -7.030 -6.450 1.00 0.00 H new ATOM 365 N GLY A 28 2.917 -2.769 -7.006 1.00 0.00 N ATOM 366 CA GLY A 28 2.459 -1.389 -7.095 1.00 0.00 C ATOM 367 C GLY A 28 2.490 -0.842 -8.513 1.00 0.00 C ATOM 368 O GLY A 28 2.771 0.343 -8.711 1.00 0.00 O ATOM 0 H GLY A 28 2.179 -3.465 -7.110 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.442 -1.324 -6.709 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.083 -0.763 -6.457 1.00 0.00 H new ATOM 372 N ASN A 29 2.217 -1.710 -9.500 1.00 0.00 N ATOM 373 CA ASN A 29 2.208 -1.306 -10.913 1.00 0.00 C ATOM 374 C ASN A 29 1.119 -2.061 -11.712 1.00 0.00 C ATOM 375 O ASN A 29 1.423 -3.050 -12.393 1.00 0.00 O ATOM 376 CB ASN A 29 3.603 -1.487 -11.561 1.00 0.00 C ATOM 377 CG ASN A 29 4.253 -2.833 -11.268 1.00 0.00 C ATOM 378 OD1 ASN A 29 4.934 -2.998 -10.256 1.00 0.00 O ATOM 379 ND2 ASN A 29 4.051 -3.798 -12.158 1.00 0.00 N ATOM 0 H ASN A 29 2.000 -2.694 -9.345 1.00 0.00 H new ATOM 0 HA ASN A 29 1.963 -0.244 -10.945 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.509 -1.368 -12.640 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.261 -0.693 -11.209 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.467 -4.718 -12.016 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.479 -3.619 -12.984 1.00 0.00 H new ATOM 386 N PRO A 30 -0.179 -1.630 -11.630 1.00 0.00 N ATOM 387 CA PRO A 30 -0.635 -0.483 -10.818 1.00 0.00 C ATOM 388 C PRO A 30 -1.022 -0.867 -9.377 1.00 0.00 C ATOM 389 O PRO A 30 -0.965 -0.032 -8.467 1.00 0.00 O ATOM 390 CB PRO A 30 -1.862 0.004 -11.594 1.00 0.00 C ATOM 391 CG PRO A 30 -2.412 -1.198 -12.306 1.00 0.00 C ATOM 392 CD PRO A 30 -1.308 -2.233 -12.379 1.00 0.00 C ATOM 0 HA PRO A 30 0.149 0.263 -10.690 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.605 0.431 -10.920 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.589 0.785 -12.303 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.276 -1.596 -11.773 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -2.751 -0.929 -13.306 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.620 -3.177 -11.933 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -1.031 -2.444 -13.412 1.00 0.00 H new ATOM 400 N ASP A 31 -1.420 -2.134 -9.195 1.00 0.00 N ATOM 401 CA ASP A 31 -1.832 -2.654 -7.889 1.00 0.00 C ATOM 402 C ASP A 31 -0.642 -3.230 -7.118 1.00 0.00 C ATOM 403 O ASP A 31 0.360 -3.640 -7.714 1.00 0.00 O ATOM 404 CB ASP A 31 -2.905 -3.734 -8.071 1.00 0.00 C ATOM 405 CG ASP A 31 -3.852 -3.831 -6.887 1.00 0.00 C ATOM 406 OD1 ASP A 31 -3.390 -4.194 -5.785 1.00 0.00 O ATOM 407 OD2 ASP A 31 -5.055 -3.546 -7.064 1.00 0.00 O ATOM 0 H ASP A 31 -1.464 -2.822 -9.947 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.242 -1.826 -7.311 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -3.479 -3.521 -8.973 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -2.421 -4.699 -8.223 1.00 0.00 H new ATOM 412 N GLY A 32 -0.776 -3.249 -5.790 1.00 0.00 N ATOM 413 CA GLY A 32 0.267 -3.775 -4.923 1.00 0.00 C ATOM 414 C GLY A 32 -0.272 -4.230 -3.582 1.00 0.00 C ATOM 415 O GLY A 32 -1.486 -4.240 -3.366 1.00 0.00 O ATOM 0 H GLY A 32 -1.599 -2.905 -5.296 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.758 -4.613 -5.417 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.026 -3.008 -4.765 1.00 0.00 H new ATOM 419 N THR A 33 0.637 -4.619 -2.688 1.00 0.00 N ATOM 420 CA THR A 33 0.270 -5.074 -1.348 1.00 0.00 C ATOM 421 C THR A 33 1.038 -4.273 -0.299 1.00 0.00 C ATOM 422 O THR A 33 2.205 -3.931 -0.508 1.00 0.00 O ATOM 423 CB THR A 33 0.554 -6.585 -1.154 1.00 0.00 C ATOM 424 OG1 THR A 33 0.431 -7.279 -2.403 1.00 0.00 O ATOM 425 CG2 THR A 33 -0.408 -7.204 -0.144 1.00 0.00 C ATOM 0 H THR A 33 1.641 -4.628 -2.870 1.00 0.00 H new ATOM 0 HA THR A 33 -0.802 -4.915 -1.229 1.00 0.00 H new ATOM 0 HB THR A 33 1.572 -6.682 -0.776 1.00 0.00 H new ATOM 0 HG1 THR A 33 1.174 -7.029 -2.991 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.183 -8.264 -0.030 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.297 -6.704 0.818 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.432 -7.086 -0.498 1.00 0.00 H new ATOM 433 N CYS A 34 0.375 -3.982 0.827 1.00 0.00 N ATOM 434 CA CYS A 34 0.991 -3.214 1.912 1.00 0.00 C ATOM 435 C CYS A 34 1.728 -4.122 2.900 1.00 0.00 C ATOM 436 O CYS A 34 1.109 -4.925 3.614 1.00 0.00 O ATOM 437 CB CYS A 34 -0.060 -2.373 2.642 1.00 0.00 C ATOM 438 SG CYS A 34 -0.568 -0.871 1.742 1.00 0.00 S ATOM 0 H CYS A 34 -0.587 -4.267 1.009 1.00 0.00 H new ATOM 0 HA CYS A 34 1.726 -2.546 1.463 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.940 -2.989 2.824 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.334 -2.084 3.616 1.00 0.00 H new ATOM 443 N TYR A 35 3.059 -3.985 2.913 1.00 0.00 N ATOM 444 CA TYR A 35 3.928 -4.760 3.801 1.00 0.00 C ATOM 445 C TYR A 35 4.821 -3.831 4.625 1.00 0.00 C ATOM 446 O TYR A 35 5.032 -2.671 4.254 1.00 0.00 O ATOM 447 CB TYR A 35 4.794 -5.737 2.991 1.00 0.00 C ATOM 448 CG TYR A 35 4.083 -7.014 2.578 1.00 0.00 C ATOM 449 CD1 TYR A 35 3.798 -8.010 3.509 1.00 0.00 C ATOM 450 CD2 TYR A 35 3.706 -7.228 1.256 1.00 0.00 C ATOM 451 CE1 TYR A 35 3.160 -9.176 3.135 1.00 0.00 C ATOM 452 CE2 TYR A 35 3.066 -8.393 0.877 1.00 0.00 C ATOM 453 CZ TYR A 35 2.795 -9.363 1.819 1.00 0.00 C ATOM 454 OH TYR A 35 2.158 -10.523 1.443 1.00 0.00 O ATOM 0 H TYR A 35 3.561 -3.335 2.309 1.00 0.00 H new ATOM 0 HA TYR A 35 3.295 -5.332 4.480 1.00 0.00 H new ATOM 0 HB2 TYR A 35 5.152 -5.229 2.095 1.00 0.00 H new ATOM 0 HB3 TYR A 35 5.672 -5.999 3.581 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.081 -7.868 4.542 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.917 -6.472 0.514 1.00 0.00 H new ATOM 0 HE1 TYR A 35 2.948 -9.938 3.870 1.00 0.00 H new ATOM 0 HE2 TYR A 35 2.779 -8.543 -0.153 1.00 0.00 H new ATOM 0 HH TYR A 35 1.969 -10.496 0.482 1.00 0.00 H new ATOM 464 N TYR A 36 5.346 -4.351 5.743 1.00 0.00 N ATOM 465 CA TYR A 36 6.217 -3.579 6.633 1.00 0.00 C ATOM 466 C TYR A 36 7.690 -3.795 6.280 1.00 0.00 C ATOM 467 O TYR A 36 8.122 -4.930 6.057 1.00 0.00 O ATOM 468 CB TYR A 36 5.959 -3.975 8.093 1.00 0.00 C ATOM 469 CG TYR A 36 6.347 -2.912 9.102 1.00 0.00 C ATOM 470 CD1 TYR A 36 5.448 -1.920 9.475 1.00 0.00 C ATOM 471 CD2 TYR A 36 7.610 -2.904 9.681 1.00 0.00 C ATOM 472 CE1 TYR A 36 5.798 -0.950 10.396 1.00 0.00 C ATOM 473 CE2 TYR A 36 7.966 -1.938 10.602 1.00 0.00 C ATOM 474 CZ TYR A 36 7.057 -0.964 10.956 1.00 0.00 C ATOM 475 OH TYR A 36 7.408 -0.001 11.873 1.00 0.00 O ATOM 0 H TYR A 36 5.180 -5.309 6.052 1.00 0.00 H new ATOM 0 HA TYR A 36 5.988 -2.521 6.504 1.00 0.00 H new ATOM 0 HB2 TYR A 36 4.901 -4.206 8.214 1.00 0.00 H new ATOM 0 HB3 TYR A 36 6.512 -4.888 8.313 1.00 0.00 H new ATOM 0 HD1 TYR A 36 4.460 -1.907 9.038 1.00 0.00 H new ATOM 0 HD2 TYR A 36 8.325 -3.665 9.407 1.00 0.00 H new ATOM 0 HE1 TYR A 36 5.088 -0.185 10.675 1.00 0.00 H new ATOM 0 HE2 TYR A 36 8.952 -1.946 11.043 1.00 0.00 H new ATOM 0 HH TYR A 36 7.259 0.888 11.487 1.00 0.00 H new ATOM 485 N LEU A 37 8.446 -2.692 6.235 1.00 0.00 N ATOM 486 CA LEU A 37 9.874 -2.735 5.917 1.00 0.00 C ATOM 487 C LEU A 37 10.718 -2.669 7.189 1.00 0.00 C ATOM 488 O LEU A 37 11.478 -3.627 7.442 1.00 0.00 O ATOM 489 CB LEU A 37 10.250 -1.586 4.967 1.00 0.00 C ATOM 490 CG LEU A 37 9.768 -1.735 3.519 1.00 0.00 C ATOM 491 CD1 LEU A 37 9.608 -0.367 2.875 1.00 0.00 C ATOM 492 CD2 LEU A 37 10.736 -2.588 2.707 1.00 0.00 C ATOM 493 OXT LEU A 37 10.606 -1.665 7.928 1.00 0.00 O ATOM 0 H LEU A 37 8.088 -1.754 6.416 1.00 0.00 H new ATOM 0 HA LEU A 37 10.080 -3.682 5.418 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.846 -0.658 5.371 1.00 0.00 H new ATOM 0 HB3 LEU A 37 11.335 -1.485 4.961 1.00 0.00 H new ATOM 0 HG LEU A 37 8.800 -2.236 3.533 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.265 -0.487 1.847 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.877 0.216 3.436 1.00 0.00 H new ATOM 0 HD13 LEU A 37 10.567 0.152 2.880 1.00 0.00 H new ATOM 0 HD21 LEU A 37 10.371 -2.678 1.684 1.00 0.00 H new ATOM 0 HD22 LEU A 37 11.719 -2.117 2.702 1.00 0.00 H new ATOM 0 HD23 LEU A 37 10.811 -3.579 3.154 1.00 0.00 H new TER 505 LEU A 37