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= 0.0551 K(o=0.055,f=0.57) USER MOD Single : A 13 GLN : amide:sc= -0.551 X(o=-0.55,f=-0.17) 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= -2.03! K(o=-2!,f=-1.1) USER MOD Single : A 33 THR OG1 : rot 70:sc= 0.744 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot -54:sc= 0.663 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -8.101 8.599 5.640 1.00 0.00 N HETATM 2 CA PCA A 1 -7.636 9.666 4.751 1.00 0.00 C HETATM 3 CB PCA A 1 -6.184 9.851 5.250 1.00 0.00 C HETATM 4 CG PCA A 1 -5.886 8.934 6.340 1.00 0.00 C HETATM 5 CD PCA A 1 -7.186 8.151 6.538 1.00 0.00 C HETATM 6 OE PCA A 1 -7.350 7.267 7.379 1.00 0.00 O HETATM 7 C PCA A 1 -7.671 9.254 3.274 1.00 0.00 C HETATM 8 O PCA A 1 -8.001 10.070 2.409 1.00 0.00 O HETATM 0 H2 PCA A 1 -8.058 8.926 6.626 1.00 0.00 H new HETATM 0 HA PCA A 1 -8.250 10.566 4.785 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -5.489 9.682 4.428 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -6.039 10.878 5.584 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -5.057 8.272 6.088 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -5.602 9.470 7.245 1.00 0.00 H new ATOM 15 N GLY A 2 -7.330 7.987 3.002 1.00 0.00 N ATOM 16 CA GLY A 2 -7.326 7.476 1.637 1.00 0.00 C ATOM 17 C GLY A 2 -6.117 6.607 1.335 1.00 0.00 C ATOM 18 O GLY A 2 -5.560 6.678 0.235 1.00 0.00 O ATOM 0 H GLY A 2 -7.056 7.305 3.709 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -8.234 6.898 1.468 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.348 8.314 0.940 1.00 0.00 H new ATOM 22 N CYS A 3 -5.715 5.787 2.315 1.00 0.00 N ATOM 23 CA CYS A 3 -4.567 4.889 2.168 1.00 0.00 C ATOM 24 C CYS A 3 -4.897 3.495 2.699 1.00 0.00 C ATOM 25 O CYS A 3 -5.763 3.344 3.567 1.00 0.00 O ATOM 26 CB CYS A 3 -3.345 5.457 2.899 1.00 0.00 C ATOM 27 SG CYS A 3 -3.575 5.664 4.695 1.00 0.00 S ATOM 0 H CYS A 3 -6.174 5.729 3.224 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.334 4.807 1.106 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.494 4.797 2.727 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.092 6.424 2.463 1.00 0.00 H new ATOM 32 N ALA A 4 -4.197 2.480 2.174 1.00 0.00 N ATOM 33 CA ALA A 4 -4.408 1.091 2.587 1.00 0.00 C ATOM 34 C ALA A 4 -3.485 0.696 3.736 1.00 0.00 C ATOM 35 O ALA A 4 -2.385 1.241 3.875 1.00 0.00 O ATOM 36 CB ALA A 4 -4.192 0.153 1.409 1.00 0.00 C ATOM 0 H ALA A 4 -3.478 2.598 1.460 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.437 1.007 2.937 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.352 -0.876 1.730 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -4.896 0.399 0.614 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.173 0.263 1.038 1.00 0.00 H new ATOM 42 N PHE A 5 -3.950 -0.255 4.554 1.00 0.00 N ATOM 43 CA PHE A 5 -3.175 -0.752 5.692 1.00 0.00 C ATOM 44 C PHE A 5 -2.461 -2.065 5.331 1.00 0.00 C ATOM 45 O PHE A 5 -2.675 -2.619 4.250 1.00 0.00 O ATOM 46 CB PHE A 5 -4.070 -0.924 6.945 1.00 0.00 C ATOM 47 CG PHE A 5 -5.364 -1.675 6.726 1.00 0.00 C ATOM 48 CD1 PHE A 5 -5.378 -3.061 6.653 1.00 0.00 C ATOM 49 CD2 PHE A 5 -6.562 -0.990 6.606 1.00 0.00 C ATOM 50 CE1 PHE A 5 -6.563 -3.745 6.461 1.00 0.00 C ATOM 51 CE2 PHE A 5 -7.750 -1.670 6.415 1.00 0.00 C ATOM 52 CZ PHE A 5 -7.750 -3.049 6.342 1.00 0.00 C ATOM 0 H PHE A 5 -4.863 -0.696 4.447 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.413 -0.011 5.933 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.495 -1.443 7.712 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.307 0.064 7.339 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.453 -3.610 6.747 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.568 0.089 6.662 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.561 -4.823 6.404 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.677 -1.124 6.323 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.677 -3.583 6.192 1.00 0.00 H new ATOM 62 N GLU A 6 -1.613 -2.549 6.249 1.00 0.00 N ATOM 63 CA GLU A 6 -0.837 -3.787 6.057 1.00 0.00 C ATOM 64 C GLU A 6 -1.736 -5.025 5.920 1.00 0.00 C ATOM 65 O GLU A 6 -2.631 -5.247 6.742 1.00 0.00 O ATOM 66 CB GLU A 6 0.124 -3.975 7.240 1.00 0.00 C ATOM 67 CG GLU A 6 1.343 -4.839 6.932 1.00 0.00 C ATOM 68 CD GLU A 6 2.216 -5.066 8.151 1.00 0.00 C ATOM 69 OE1 GLU A 6 2.887 -4.108 8.588 1.00 0.00 O ATOM 70 OE2 GLU A 6 2.227 -6.202 8.669 1.00 0.00 O ATOM 0 H GLU A 6 -1.444 -2.095 7.147 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.279 -3.686 5.126 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.464 -2.995 7.575 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.423 -4.423 8.069 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.013 -5.801 6.541 1.00 0.00 H new ATOM 0 HG3 GLU A 6 1.934 -4.363 6.149 1.00 0.00 H new ATOM 77 N GLY A 7 -1.478 -5.816 4.871 1.00 0.00 N ATOM 78 CA GLY A 7 -2.236 -7.041 4.638 1.00 0.00 C ATOM 79 C GLY A 7 -3.299 -6.936 3.550 1.00 0.00 C ATOM 80 O GLY A 7 -4.058 -7.889 3.348 1.00 0.00 O ATOM 0 H GLY A 7 -0.754 -5.627 4.177 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.541 -7.837 4.372 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.718 -7.337 5.570 1.00 0.00 H new ATOM 84 N GLU A 8 -3.362 -5.795 2.849 1.00 0.00 N ATOM 85 CA GLU A 8 -4.352 -5.603 1.780 1.00 0.00 C ATOM 86 C GLU A 8 -3.702 -5.053 0.498 1.00 0.00 C ATOM 87 O GLU A 8 -2.493 -4.786 0.467 1.00 0.00 O ATOM 88 CB GLU A 8 -5.516 -4.697 2.257 1.00 0.00 C ATOM 89 CG GLU A 8 -5.126 -3.262 2.606 1.00 0.00 C ATOM 90 CD GLU A 8 -6.305 -2.311 2.552 1.00 0.00 C ATOM 91 OE1 GLU A 8 -6.586 -1.775 1.459 1.00 0.00 O ATOM 92 OE2 GLU A 8 -6.950 -2.104 3.599 1.00 0.00 O ATOM 0 H GLU A 8 -2.745 -4.997 3.001 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.768 -6.581 1.536 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.276 -4.670 1.477 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.975 -5.155 3.133 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.691 -3.240 3.605 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.355 -2.920 1.915 1.00 0.00 H new ATOM 99 N SER A 9 -4.525 -4.887 -0.551 1.00 0.00 N ATOM 100 CA SER A 9 -4.068 -4.376 -1.844 1.00 0.00 C ATOM 101 C SER A 9 -4.177 -2.853 -1.909 1.00 0.00 C ATOM 102 O SER A 9 -5.088 -2.261 -1.323 1.00 0.00 O ATOM 103 CB SER A 9 -4.877 -5.010 -2.980 1.00 0.00 C ATOM 104 OG SER A 9 -6.270 -4.837 -2.780 1.00 0.00 O ATOM 0 H SER A 9 -5.521 -5.104 -0.522 1.00 0.00 H new ATOM 0 HA SER A 9 -3.018 -4.645 -1.959 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.586 -4.563 -3.930 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.646 -6.073 -3.044 1.00 0.00 H new ATOM 0 HG SER A 9 -6.761 -5.250 -3.521 1.00 0.00 H new ATOM 110 N CYS A 10 -3.235 -2.236 -2.630 1.00 0.00 N ATOM 111 CA CYS A 10 -3.184 -0.782 -2.790 1.00 0.00 C ATOM 112 C CYS A 10 -2.865 -0.405 -4.237 1.00 0.00 C ATOM 113 O CYS A 10 -1.893 -0.903 -4.814 1.00 0.00 O ATOM 114 CB CYS A 10 -2.129 -0.188 -1.845 1.00 0.00 C ATOM 115 SG CYS A 10 -0.557 -1.115 -1.822 1.00 0.00 S ATOM 0 H CYS A 10 -2.488 -2.731 -3.118 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.162 -0.373 -2.538 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.929 0.842 -2.140 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.536 -0.156 -0.834 1.00 0.00 H new ATOM 120 N ASN A 11 -3.699 0.469 -4.813 1.00 0.00 N ATOM 121 CA ASN A 11 -3.519 0.935 -6.191 1.00 0.00 C ATOM 122 C ASN A 11 -2.809 2.286 -6.219 1.00 0.00 C ATOM 123 O ASN A 11 -3.329 3.285 -5.709 1.00 0.00 O ATOM 124 CB ASN A 11 -4.869 1.036 -6.908 1.00 0.00 C ATOM 125 CG ASN A 11 -5.227 -0.234 -7.648 1.00 0.00 C ATOM 126 OD1 ASN A 11 -5.939 -1.093 -7.127 1.00 0.00 O ATOM 127 ND2 ASN A 11 -4.726 -0.361 -8.871 1.00 0.00 N ATOM 0 H ASN A 11 -4.510 0.869 -4.341 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.899 0.206 -6.713 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.648 1.260 -6.179 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.842 1.868 -7.612 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.926 -1.197 -9.420 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.141 0.377 -9.262 1.00 0.00 H new ATOM 134 N VAL A 12 -1.630 2.312 -6.859 1.00 0.00 N ATOM 135 CA VAL A 12 -0.797 3.531 -6.960 1.00 0.00 C ATOM 136 C VAL A 12 -1.393 4.601 -7.905 1.00 0.00 C ATOM 137 O VAL A 12 -0.734 5.602 -8.213 1.00 0.00 O ATOM 138 CB VAL A 12 0.665 3.195 -7.403 1.00 0.00 C ATOM 139 CG1 VAL A 12 1.387 2.402 -6.322 1.00 0.00 C ATOM 140 CG2 VAL A 12 0.708 2.436 -8.734 1.00 0.00 C ATOM 0 H VAL A 12 -1.225 1.497 -7.320 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.781 3.953 -5.955 1.00 0.00 H new ATOM 0 HB VAL A 12 1.178 4.145 -7.551 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.402 2.179 -6.651 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.424 2.988 -5.404 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.853 1.470 -6.136 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.744 2.225 -8.999 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.161 1.498 -8.636 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.250 3.044 -9.514 1.00 0.00 H new ATOM 150 N GLN A 13 -2.639 4.388 -8.338 1.00 0.00 N ATOM 151 CA GLN A 13 -3.319 5.311 -9.241 1.00 0.00 C ATOM 152 C GLN A 13 -4.306 6.203 -8.482 1.00 0.00 C ATOM 153 O GLN A 13 -4.481 7.374 -8.829 1.00 0.00 O ATOM 154 CB GLN A 13 -4.056 4.513 -10.328 1.00 0.00 C ATOM 155 CG GLN A 13 -4.107 5.187 -11.699 1.00 0.00 C ATOM 156 CD GLN A 13 -5.120 6.316 -11.779 1.00 0.00 C ATOM 157 OE1 GLN A 13 -6.297 6.090 -12.061 1.00 0.00 O ATOM 158 NE2 GLN A 13 -4.663 7.540 -11.543 1.00 0.00 N ATOM 0 H GLN A 13 -3.198 3.577 -8.073 1.00 0.00 H new ATOM 0 HA GLN A 13 -2.572 5.957 -9.703 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.574 3.541 -10.435 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.076 4.327 -9.993 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.119 5.578 -11.940 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.347 4.439 -12.455 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.679 7.682 -11.313 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.295 8.339 -11.592 1.00 0.00 H new ATOM 167 N PHE A 14 -4.940 5.643 -7.438 1.00 0.00 N ATOM 168 CA PHE A 14 -5.940 6.377 -6.640 1.00 0.00 C ATOM 169 C PHE A 14 -5.949 5.961 -5.164 1.00 0.00 C ATOM 170 O PHE A 14 -6.321 6.767 -4.305 1.00 0.00 O ATOM 171 CB PHE A 14 -7.352 6.178 -7.233 1.00 0.00 C ATOM 172 CG PHE A 14 -7.560 4.822 -7.854 1.00 0.00 C ATOM 173 CD1 PHE A 14 -7.952 3.740 -7.085 1.00 0.00 C ATOM 174 CD2 PHE A 14 -7.326 4.632 -9.205 1.00 0.00 C ATOM 175 CE1 PHE A 14 -8.104 2.491 -7.652 1.00 0.00 C ATOM 176 CE2 PHE A 14 -7.484 3.388 -9.780 1.00 0.00 C ATOM 177 CZ PHE A 14 -7.870 2.316 -9.002 1.00 0.00 C ATOM 0 H PHE A 14 -4.779 4.685 -7.126 1.00 0.00 H new ATOM 0 HA PHE A 14 -5.656 7.429 -6.684 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.091 6.325 -6.446 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -7.532 6.945 -7.987 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.141 3.875 -6.030 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.016 5.467 -9.816 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.405 1.652 -7.042 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.306 3.254 -10.837 1.00 0.00 H new ATOM 0 HZ PHE A 14 -7.989 1.340 -9.449 1.00 0.00 H new ATOM 187 N TYR A 15 -5.542 4.717 -4.867 1.00 0.00 N ATOM 188 CA TYR A 15 -5.544 4.224 -3.485 1.00 0.00 C ATOM 189 C TYR A 15 -4.132 3.797 -3.029 1.00 0.00 C ATOM 190 O TYR A 15 -3.774 2.617 -3.134 1.00 0.00 O ATOM 191 CB TYR A 15 -6.543 3.063 -3.344 1.00 0.00 C ATOM 192 CG TYR A 15 -7.123 2.910 -1.952 1.00 0.00 C ATOM 193 CD1 TYR A 15 -8.236 3.645 -1.559 1.00 0.00 C ATOM 194 CD2 TYR A 15 -6.561 2.031 -1.036 1.00 0.00 C ATOM 195 CE1 TYR A 15 -8.770 3.507 -0.292 1.00 0.00 C ATOM 196 CE2 TYR A 15 -7.090 1.888 0.233 1.00 0.00 C ATOM 197 CZ TYR A 15 -8.194 2.628 0.599 1.00 0.00 C ATOM 198 OH TYR A 15 -8.724 2.488 1.862 1.00 0.00 O ATOM 0 H TYR A 15 -5.211 4.043 -5.557 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.857 5.040 -2.834 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.359 3.212 -4.051 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.045 2.134 -3.623 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -8.690 4.335 -2.255 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.696 1.449 -1.320 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.635 4.085 -0.002 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.641 1.200 0.934 1.00 0.00 H new ATOM 0 HH TYR A 15 -8.202 1.829 2.365 1.00 0.00 H new ATOM 208 N PRO A 16 -3.289 4.754 -2.532 1.00 0.00 N ATOM 209 CA PRO A 16 -1.927 4.436 -2.062 1.00 0.00 C ATOM 210 C PRO A 16 -1.916 3.794 -0.662 1.00 0.00 C ATOM 211 O PRO A 16 -2.972 3.629 -0.045 1.00 0.00 O ATOM 212 CB PRO A 16 -1.235 5.806 -2.055 1.00 0.00 C ATOM 213 CG PRO A 16 -2.322 6.808 -1.844 1.00 0.00 C ATOM 214 CD PRO A 16 -3.584 6.209 -2.415 1.00 0.00 C ATOM 0 HA PRO A 16 -1.432 3.700 -2.695 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -0.490 5.864 -1.262 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.714 5.986 -2.995 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.444 7.028 -0.784 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.082 7.749 -2.339 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.439 6.389 -1.763 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.826 6.644 -3.385 1.00 0.00 H new ATOM 222 N CYS A 17 -0.718 3.434 -0.176 1.00 0.00 N ATOM 223 CA CYS A 17 -0.561 2.816 1.146 1.00 0.00 C ATOM 224 C CYS A 17 -0.372 3.883 2.230 1.00 0.00 C ATOM 225 O CYS A 17 -0.008 5.024 1.925 1.00 0.00 O ATOM 226 CB CYS A 17 0.628 1.849 1.136 1.00 0.00 C ATOM 227 SG CYS A 17 0.587 0.609 2.471 1.00 0.00 S ATOM 0 H CYS A 17 0.158 3.562 -0.682 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.469 2.259 1.375 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.656 1.333 0.176 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.551 2.423 1.216 1.00 0.00 H new ATOM 232 N CYS A 18 -0.620 3.502 3.494 1.00 0.00 N ATOM 233 CA CYS A 18 -0.493 4.422 4.632 1.00 0.00 C ATOM 234 C CYS A 18 0.977 4.593 5.076 1.00 0.00 C ATOM 235 O CYS A 18 1.566 3.660 5.637 1.00 0.00 O ATOM 236 CB CYS A 18 -1.346 3.930 5.808 1.00 0.00 C ATOM 237 SG CYS A 18 -3.130 3.833 5.449 1.00 0.00 S ATOM 0 H CYS A 18 -0.911 2.559 3.752 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.853 5.398 4.306 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.994 2.944 6.110 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.193 4.597 6.657 1.00 0.00 H new ATOM 242 N PRO A 19 1.601 5.785 4.813 1.00 0.00 N ATOM 243 CA PRO A 19 2.996 6.051 5.207 1.00 0.00 C ATOM 244 C PRO A 19 3.131 6.509 6.672 1.00 0.00 C ATOM 245 O PRO A 19 2.125 6.666 7.372 1.00 0.00 O ATOM 246 CB PRO A 19 3.412 7.162 4.234 1.00 0.00 C ATOM 247 CG PRO A 19 2.159 7.917 3.926 1.00 0.00 C ATOM 248 CD PRO A 19 1.011 6.947 4.089 1.00 0.00 C ATOM 0 HA PRO A 19 3.620 5.159 5.155 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.162 7.814 4.681 1.00 0.00 H new ATOM 0 HB3 PRO A 19 3.851 6.745 3.328 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.045 8.767 4.599 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.187 8.315 2.912 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.193 7.393 4.655 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.605 6.647 3.123 1.00 0.00 H new ATOM 256 N GLY A 20 4.378 6.719 7.116 1.00 0.00 N ATOM 257 CA GLY A 20 4.633 7.158 8.483 1.00 0.00 C ATOM 258 C GLY A 20 5.075 6.028 9.396 1.00 0.00 C ATOM 259 O GLY A 20 5.961 6.218 10.235 1.00 0.00 O ATOM 0 H GLY A 20 5.216 6.591 6.549 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.401 7.931 8.473 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.729 7.612 8.888 1.00 0.00 H new ATOM 263 N LEU A 21 4.456 4.853 9.229 1.00 0.00 N ATOM 264 CA LEU A 21 4.775 3.671 10.040 1.00 0.00 C ATOM 265 C LEU A 21 5.900 2.845 9.410 1.00 0.00 C ATOM 266 O LEU A 21 6.763 2.320 10.121 1.00 0.00 O ATOM 267 CB LEU A 21 3.526 2.796 10.225 1.00 0.00 C ATOM 268 CG LEU A 21 2.390 3.424 11.045 1.00 0.00 C ATOM 269 CD1 LEU A 21 1.045 2.876 10.593 1.00 0.00 C ATOM 270 CD2 LEU A 21 2.590 3.166 12.534 1.00 0.00 C ATOM 0 H LEU A 21 3.726 4.695 8.534 1.00 0.00 H new ATOM 0 HA LEU A 21 5.116 4.022 11.014 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.138 2.536 9.240 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.825 1.865 10.706 1.00 0.00 H new ATOM 0 HG LEU A 21 2.405 4.501 10.878 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.250 3.331 11.184 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.893 3.109 9.539 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.027 1.795 10.732 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.773 3.620 13.095 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.604 2.092 12.719 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.536 3.601 12.855 1.00 0.00 H new ATOM 282 N GLY A 22 5.878 2.738 8.075 1.00 0.00 N ATOM 283 CA GLY A 22 6.891 1.979 7.356 1.00 0.00 C ATOM 284 C GLY A 22 6.292 0.884 6.494 1.00 0.00 C ATOM 285 O GLY A 22 6.728 -0.270 6.559 1.00 0.00 O ATOM 0 H GLY A 22 5.170 3.168 7.480 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.470 2.656 6.728 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.584 1.536 8.071 1.00 0.00 H new ATOM 289 N LEU A 23 5.293 1.254 5.685 1.00 0.00 N ATOM 290 CA LEU A 23 4.616 0.307 4.798 1.00 0.00 C ATOM 291 C LEU A 23 4.892 0.640 3.335 1.00 0.00 C ATOM 292 O LEU A 23 5.094 1.807 2.985 1.00 0.00 O ATOM 293 CB LEU A 23 3.100 0.308 5.057 1.00 0.00 C ATOM 294 CG LEU A 23 2.658 -0.108 6.470 1.00 0.00 C ATOM 295 CD1 LEU A 23 1.262 0.418 6.763 1.00 0.00 C ATOM 296 CD2 LEU A 23 2.686 -1.624 6.629 1.00 0.00 C ATOM 0 H LEU A 23 4.936 2.208 5.628 1.00 0.00 H new ATOM 0 HA LEU A 23 5.009 -0.687 5.010 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.718 1.309 4.858 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.628 -0.362 4.338 1.00 0.00 H new ATOM 0 HG LEU A 23 3.360 0.325 7.183 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.962 0.116 7.767 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.262 1.506 6.696 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.559 0.010 6.036 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.369 -1.890 7.637 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.010 -2.078 5.904 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.699 -1.989 6.459 1.00 0.00 H new ATOM 308 N THR A 24 4.894 -0.396 2.492 1.00 0.00 N ATOM 309 CA THR A 24 5.148 -0.236 1.058 1.00 0.00 C ATOM 310 C THR A 24 4.209 -1.120 0.225 1.00 0.00 C ATOM 311 O THR A 24 3.729 -2.153 0.705 1.00 0.00 O ATOM 312 CB THR A 24 6.640 -0.533 0.702 1.00 0.00 C ATOM 313 OG1 THR A 24 6.871 -0.309 -0.696 1.00 0.00 O ATOM 314 CG2 THR A 24 7.061 -1.962 1.062 1.00 0.00 C ATOM 0 H THR A 24 4.722 -1.359 2.780 1.00 0.00 H new ATOM 0 HA THR A 24 4.946 0.806 0.810 1.00 0.00 H new ATOM 0 HB THR A 24 7.245 0.150 1.298 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.810 -0.497 -0.907 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.106 -2.112 0.793 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.936 -2.119 2.133 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.440 -2.673 0.516 1.00 0.00 H new ATOM 322 N CYS A 25 3.961 -0.696 -1.021 1.00 0.00 N ATOM 323 CA CYS A 25 3.099 -1.429 -1.945 1.00 0.00 C ATOM 324 C CYS A 25 3.933 -2.304 -2.882 1.00 0.00 C ATOM 325 O CYS A 25 4.819 -1.803 -3.584 1.00 0.00 O ATOM 326 CB CYS A 25 2.249 -0.448 -2.758 1.00 0.00 C ATOM 327 SG CYS A 25 0.881 0.318 -1.825 1.00 0.00 S ATOM 0 H CYS A 25 4.352 0.161 -1.411 1.00 0.00 H new ATOM 0 HA CYS A 25 2.441 -2.076 -1.365 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.895 0.340 -3.144 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.836 -0.972 -3.620 1.00 0.00 H new ATOM 332 N ILE A 26 3.649 -3.611 -2.878 1.00 0.00 N ATOM 333 CA ILE A 26 4.371 -4.569 -3.723 1.00 0.00 C ATOM 334 C ILE A 26 3.374 -5.408 -4.553 1.00 0.00 C ATOM 335 O ILE A 26 2.500 -6.058 -3.975 1.00 0.00 O ATOM 336 CB ILE A 26 5.295 -5.504 -2.876 1.00 0.00 C ATOM 337 CG1 ILE A 26 6.266 -4.671 -2.018 1.00 0.00 C ATOM 338 CG2 ILE A 26 6.087 -6.465 -3.773 1.00 0.00 C ATOM 339 CD1 ILE A 26 6.629 -5.312 -0.691 1.00 0.00 C ATOM 0 H ILE A 26 2.923 -4.030 -2.298 1.00 0.00 H new ATOM 0 HA ILE A 26 5.008 -4.000 -4.400 1.00 0.00 H new ATOM 0 HB ILE A 26 4.655 -6.094 -2.220 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.179 -4.498 -2.587 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.819 -3.695 -1.827 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.720 -7.102 -3.155 1.00 0.00 H new ATOM 0 HG22 ILE A 26 5.395 -7.085 -4.343 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.710 -5.892 -4.460 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.316 -4.662 -0.149 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.726 -5.460 -0.099 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.107 -6.275 -0.871 1.00 0.00 H new ATOM 351 N PRO A 27 3.491 -5.412 -5.923 1.00 0.00 N ATOM 352 CA PRO A 27 4.518 -4.663 -6.682 1.00 0.00 C ATOM 353 C PRO A 27 4.214 -3.162 -6.757 1.00 0.00 C ATOM 354 O PRO A 27 5.121 -2.333 -6.631 1.00 0.00 O ATOM 355 CB PRO A 27 4.473 -5.283 -8.091 1.00 0.00 C ATOM 356 CG PRO A 27 3.470 -6.393 -8.042 1.00 0.00 C ATOM 357 CD PRO A 27 2.605 -6.152 -6.838 1.00 0.00 C ATOM 0 HA PRO A 27 5.495 -4.738 -6.204 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.188 -4.537 -8.833 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.454 -5.661 -8.379 1.00 0.00 H new ATOM 0 HG2 PRO A 27 2.869 -6.410 -8.951 1.00 0.00 H new ATOM 0 HG3 PRO A 27 3.968 -7.360 -7.971 1.00 0.00 H new ATOM 0 HD2 PRO A 27 1.716 -5.574 -7.091 1.00 0.00 H new ATOM 0 HD3 PRO A 27 2.262 -7.087 -6.396 1.00 0.00 H new ATOM 365 N GLY A 28 2.930 -2.832 -6.964 1.00 0.00 N ATOM 366 CA GLY A 28 2.502 -1.443 -7.052 1.00 0.00 C ATOM 367 C GLY A 28 2.542 -0.892 -8.468 1.00 0.00 C ATOM 368 O GLY A 28 2.836 0.290 -8.661 1.00 0.00 O ATOM 0 H GLY A 28 2.178 -3.512 -7.072 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.487 -1.357 -6.664 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.140 -0.832 -6.413 1.00 0.00 H new ATOM 372 N ASN A 29 2.262 -1.754 -9.460 1.00 0.00 N ATOM 373 CA ASN A 29 2.258 -1.344 -10.871 1.00 0.00 C ATOM 374 C ASN A 29 1.191 -2.115 -11.684 1.00 0.00 C ATOM 375 O ASN A 29 1.520 -3.099 -12.360 1.00 0.00 O ATOM 376 CB ASN A 29 3.660 -1.498 -11.509 1.00 0.00 C ATOM 377 CG ASN A 29 4.309 -2.852 -11.255 1.00 0.00 C ATOM 378 OD1 ASN A 29 4.113 -3.801 -12.015 1.00 0.00 O ATOM 379 ND2 ASN A 29 5.087 -2.943 -10.183 1.00 0.00 N ATOM 0 H ASN A 29 2.036 -2.737 -9.309 1.00 0.00 H new ATOM 0 HA ASN A 29 1.994 -0.287 -10.898 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.578 -1.342 -12.585 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.312 -0.715 -11.122 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.550 -3.825 -9.962 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.222 -2.131 -9.580 1.00 0.00 H new ATOM 386 N PRO A 30 -0.114 -1.704 -11.617 1.00 0.00 N ATOM 387 CA PRO A 30 -0.597 -0.566 -10.810 1.00 0.00 C ATOM 388 C PRO A 30 -0.998 -0.958 -9.375 1.00 0.00 C ATOM 389 O PRO A 30 -0.949 -0.130 -8.459 1.00 0.00 O ATOM 390 CB PRO A 30 -1.819 -0.091 -11.601 1.00 0.00 C ATOM 391 CG PRO A 30 -2.331 -1.289 -12.349 1.00 0.00 C ATOM 392 CD PRO A 30 -1.224 -2.324 -12.379 1.00 0.00 C ATOM 0 HA PRO A 30 0.176 0.190 -10.671 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.584 0.306 -10.933 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.549 0.710 -12.289 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.219 -1.693 -11.862 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -2.622 -1.011 -13.362 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.544 -3.261 -11.922 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.924 -2.554 -13.401 1.00 0.00 H new ATOM 400 N ASP A 31 -1.398 -2.228 -9.208 1.00 0.00 N ATOM 401 CA ASP A 31 -1.822 -2.766 -7.910 1.00 0.00 C ATOM 402 C ASP A 31 -0.635 -3.289 -7.104 1.00 0.00 C ATOM 403 O ASP A 31 0.362 -3.744 -7.674 1.00 0.00 O ATOM 404 CB ASP A 31 -2.835 -3.899 -8.111 1.00 0.00 C ATOM 405 CG ASP A 31 -4.168 -3.414 -8.648 1.00 0.00 C ATOM 406 OD1 ASP A 31 -4.211 -2.964 -9.813 1.00 0.00 O ATOM 407 OD2 ASP A 31 -5.170 -3.488 -7.906 1.00 0.00 O ATOM 0 H ASP A 31 -1.436 -2.908 -9.968 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.284 -1.951 -7.354 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.418 -4.634 -8.800 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -2.996 -4.408 -7.161 1.00 0.00 H new ATOM 412 N GLY A 32 -0.760 -3.211 -5.777 1.00 0.00 N ATOM 413 CA GLY A 32 0.287 -3.683 -4.884 1.00 0.00 C ATOM 414 C GLY A 32 -0.260 -4.156 -3.552 1.00 0.00 C ATOM 415 O GLY A 32 -1.473 -4.150 -3.336 1.00 0.00 O ATOM 0 H GLY A 32 -1.577 -2.825 -5.303 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.828 -4.500 -5.362 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.005 -2.881 -4.715 1.00 0.00 H new ATOM 419 N THR A 33 0.643 -4.582 -2.668 1.00 0.00 N ATOM 420 CA THR A 33 0.269 -5.054 -1.335 1.00 0.00 C ATOM 421 C THR A 33 1.031 -4.262 -0.276 1.00 0.00 C ATOM 422 O THR A 33 2.209 -3.945 -0.465 1.00 0.00 O ATOM 423 CB THR A 33 0.556 -6.567 -1.158 1.00 0.00 C ATOM 424 OG1 THR A 33 0.408 -7.252 -2.409 1.00 0.00 O ATOM 425 CG2 THR A 33 -0.388 -7.194 -0.134 1.00 0.00 C ATOM 0 H THR A 33 1.646 -4.610 -2.854 1.00 0.00 H new ATOM 0 HA THR A 33 -0.804 -4.901 -1.217 1.00 0.00 H new ATOM 0 HB THR A 33 1.581 -6.666 -0.800 1.00 0.00 H new ATOM 0 HG1 THR A 33 1.137 -6.995 -3.011 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.162 -8.255 -0.032 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.259 -6.701 0.830 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.419 -7.073 -0.468 1.00 0.00 H new ATOM 433 N CYS A 34 0.352 -3.951 0.834 1.00 0.00 N ATOM 434 CA CYS A 34 0.962 -3.186 1.926 1.00 0.00 C ATOM 435 C CYS A 34 1.690 -4.095 2.919 1.00 0.00 C ATOM 436 O CYS A 34 1.065 -4.894 3.632 1.00 0.00 O ATOM 437 CB CYS A 34 -0.093 -2.344 2.648 1.00 0.00 C ATOM 438 SG CYS A 34 -0.612 -0.856 1.733 1.00 0.00 S ATOM 0 H CYS A 34 -0.619 -4.217 0.999 1.00 0.00 H new ATOM 0 HA CYS A 34 1.703 -2.520 1.484 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.969 -2.964 2.839 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.301 -2.042 3.618 1.00 0.00 H new ATOM 443 N TYR A 35 3.021 -3.964 2.937 1.00 0.00 N ATOM 444 CA TYR A 35 3.884 -4.738 3.831 1.00 0.00 C ATOM 445 C TYR A 35 4.786 -3.808 4.645 1.00 0.00 C ATOM 446 O TYR A 35 5.015 -2.659 4.255 1.00 0.00 O ATOM 447 CB TYR A 35 4.741 -5.730 3.029 1.00 0.00 C ATOM 448 CG TYR A 35 4.023 -7.010 2.643 1.00 0.00 C ATOM 449 CD1 TYR A 35 3.764 -8.001 3.587 1.00 0.00 C ATOM 450 CD2 TYR A 35 3.612 -7.233 1.333 1.00 0.00 C ATOM 451 CE1 TYR A 35 3.117 -9.171 3.237 1.00 0.00 C ATOM 452 CE2 TYR A 35 2.964 -8.403 0.977 1.00 0.00 C ATOM 453 CZ TYR A 35 2.720 -9.366 1.932 1.00 0.00 C ATOM 454 OH TYR A 35 2.076 -10.531 1.580 1.00 0.00 O ATOM 0 H TYR A 35 3.528 -3.318 2.332 1.00 0.00 H new ATOM 0 HA TYR A 35 3.248 -5.298 4.516 1.00 0.00 H new ATOM 0 HB2 TYR A 35 5.092 -5.237 2.122 1.00 0.00 H new ATOM 0 HB3 TYR A 35 5.624 -5.986 3.615 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.074 -7.852 4.611 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.802 -6.481 0.581 1.00 0.00 H new ATOM 0 HE1 TYR A 35 2.924 -9.928 3.982 1.00 0.00 H new ATOM 0 HE2 TYR A 35 2.651 -8.561 -0.045 1.00 0.00 H new ATOM 0 HH TYR A 35 1.863 -10.511 0.624 1.00 0.00 H new ATOM 464 N TYR A 36 5.296 -4.317 5.775 1.00 0.00 N ATOM 465 CA TYR A 36 6.173 -3.541 6.656 1.00 0.00 C ATOM 466 C TYR A 36 7.645 -3.780 6.311 1.00 0.00 C ATOM 467 O TYR A 36 8.064 -4.923 6.106 1.00 0.00 O ATOM 468 CB TYR A 36 5.907 -3.909 8.121 1.00 0.00 C ATOM 469 CG TYR A 36 6.315 -2.838 9.112 1.00 0.00 C ATOM 470 CD1 TYR A 36 5.431 -1.830 9.479 1.00 0.00 C ATOM 471 CD2 TYR A 36 7.583 -2.837 9.679 1.00 0.00 C ATOM 472 CE1 TYR A 36 5.801 -0.852 10.383 1.00 0.00 C ATOM 473 CE2 TYR A 36 7.959 -1.863 10.584 1.00 0.00 C ATOM 474 CZ TYR A 36 7.065 -0.873 10.933 1.00 0.00 C ATOM 475 OH TYR A 36 7.436 0.099 11.833 1.00 0.00 O ATOM 0 H TYR A 36 5.114 -5.267 6.099 1.00 0.00 H new ATOM 0 HA TYR A 36 5.956 -2.483 6.509 1.00 0.00 H new ATOM 0 HB2 TYR A 36 4.844 -4.118 8.245 1.00 0.00 H new ATOM 0 HB3 TYR A 36 6.442 -4.829 8.356 1.00 0.00 H new ATOM 0 HD1 TYR A 36 4.440 -1.811 9.051 1.00 0.00 H new ATOM 0 HD2 TYR A 36 8.287 -3.610 9.408 1.00 0.00 H new ATOM 0 HE1 TYR A 36 5.103 -0.075 10.657 1.00 0.00 H new ATOM 0 HE2 TYR A 36 8.949 -1.877 11.016 1.00 0.00 H new ATOM 0 HH TYR A 36 7.285 0.984 11.440 1.00 0.00 H new ATOM 485 N LEU A 37 8.414 -2.687 6.252 1.00 0.00 N ATOM 486 CA LEU A 37 9.842 -2.751 5.939 1.00 0.00 C ATOM 487 C LEU A 37 10.683 -2.689 7.214 1.00 0.00 C ATOM 488 O LEU A 37 11.430 -3.656 7.474 1.00 0.00 O ATOM 489 CB LEU A 37 10.236 -1.611 4.986 1.00 0.00 C ATOM 490 CG LEU A 37 9.752 -1.758 3.539 1.00 0.00 C ATOM 491 CD1 LEU A 37 9.609 -0.390 2.890 1.00 0.00 C ATOM 492 CD2 LEU A 37 10.709 -2.627 2.729 1.00 0.00 C ATOM 493 OXT LEU A 37 10.581 -1.681 7.947 1.00 0.00 O ATOM 0 H LEU A 37 8.066 -1.743 6.418 1.00 0.00 H new ATOM 0 HA LEU A 37 10.037 -3.703 5.446 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.846 -0.676 5.387 1.00 0.00 H new ATOM 0 HB3 LEU A 37 11.323 -1.527 4.980 1.00 0.00 H new ATOM 0 HG LEU A 37 8.778 -2.247 3.555 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.265 -0.509 1.863 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.886 0.204 3.449 1.00 0.00 H new ATOM 0 HD13 LEU A 37 10.574 0.117 2.893 1.00 0.00 H new ATOM 0 HD21 LEU A 37 10.343 -2.716 1.706 1.00 0.00 H new ATOM 0 HD22 LEU A 37 11.698 -2.170 2.722 1.00 0.00 H new ATOM 0 HD23 LEU A 37 10.771 -3.618 3.179 1.00 0.00 H new TER 505 LEU A 37