USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 257 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 GLN : amide:sc= 0.876 K(o=1.6,f=-3.2!) USER MOD Set 1.2: A 19 TYR OH : rot 54:sc= 0.767 USER MOD Set 2.1: A 12 SER OG : rot -160:sc= -2.02! USER MOD Set 2.2: A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.211 K(o=-0.21,f=-2.7!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.288 K(o=-0.29,f=-2.8!) USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : B 3 ASN :FLIP amide:sc= 0.399 F(o=-0.61,f=0.4) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -2.03 X(o=-2,f=-2.3) USER MOD Single : B 9 SER OG : rot 180:sc= -0.155 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.473 2.769 2.964 1.00 0.00 N ATOM 11 CA ILE A 2 -5.026 2.956 2.690 1.00 0.00 C ATOM 12 C ILE A 2 -4.853 4.283 1.968 1.00 0.00 C ATOM 13 O ILE A 2 -4.012 5.095 2.304 1.00 0.00 O ATOM 14 CB ILE A 2 -4.535 1.822 1.792 1.00 0.00 C ATOM 15 CG1 ILE A 2 -5.121 0.492 2.276 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.014 1.757 1.846 1.00 0.00 C ATOM 17 CD1 ILE A 2 -5.006 -0.550 1.162 1.00 0.00 C ATOM 0 HA ILE A 2 -4.455 2.951 3.619 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.856 2.006 0.767 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.590 0.150 3.165 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.165 0.624 2.559 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.661 0.948 1.206 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.597 2.702 1.499 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.694 1.574 2.872 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.423 -1.497 1.505 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.556 -0.208 0.286 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.957 -0.689 0.900 1.00 0.00 H new ATOM 29 N VAL A 3 -5.664 4.501 0.976 1.00 0.00 N ATOM 30 CA VAL A 3 -5.601 5.761 0.202 1.00 0.00 C ATOM 31 C VAL A 3 -5.382 6.940 1.156 1.00 0.00 C ATOM 32 O VAL A 3 -4.509 7.760 0.952 1.00 0.00 O ATOM 33 CB VAL A 3 -6.927 5.922 -0.544 1.00 0.00 C ATOM 34 CG1 VAL A 3 -7.089 7.357 -1.035 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.942 4.970 -1.740 1.00 0.00 C ATOM 0 H VAL A 3 -6.381 3.845 0.665 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.774 5.736 -0.508 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.750 5.689 0.132 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.037 7.456 -1.564 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.076 8.037 -0.183 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.270 7.605 -1.710 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.884 5.077 -2.279 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.113 5.210 -2.406 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.840 3.943 -1.389 1.00 0.00 H new ATOM 45 N GLU A 4 -6.171 7.028 2.193 1.00 0.00 N ATOM 46 CA GLU A 4 -6.018 8.150 3.163 1.00 0.00 C ATOM 47 C GLU A 4 -4.535 8.455 3.380 1.00 0.00 C ATOM 48 O GLU A 4 -4.116 9.594 3.349 1.00 0.00 O ATOM 49 CB GLU A 4 -6.655 7.757 4.498 1.00 0.00 C ATOM 50 CG GLU A 4 -7.519 8.910 5.012 1.00 0.00 C ATOM 51 CD GLU A 4 -6.622 10.090 5.393 1.00 0.00 C ATOM 52 OE1 GLU A 4 -5.764 9.906 6.241 1.00 0.00 O ATOM 53 OE2 GLU A 4 -6.808 11.155 4.830 1.00 0.00 O ATOM 0 H GLU A 4 -6.918 6.368 2.411 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.512 9.037 2.765 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.263 6.861 4.373 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.880 7.517 5.226 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.232 9.214 4.245 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.099 8.587 5.876 1.00 0.00 H new ATOM 60 N GLN A 5 -3.733 7.452 3.604 1.00 0.00 N ATOM 61 CA GLN A 5 -2.284 7.710 3.821 1.00 0.00 C ATOM 62 C GLN A 5 -1.475 7.272 2.599 1.00 0.00 C ATOM 63 O GLN A 5 -0.459 7.855 2.279 1.00 0.00 O ATOM 64 CB GLN A 5 -1.800 6.947 5.056 1.00 0.00 C ATOM 65 CG GLN A 5 -2.941 6.833 6.071 1.00 0.00 C ATOM 66 CD GLN A 5 -2.359 6.675 7.477 1.00 0.00 C ATOM 67 OE1 GLN A 5 -1.160 6.745 7.662 1.00 0.00 O ATOM 68 NE2 GLN A 5 -3.163 6.463 8.483 1.00 0.00 N ATOM 0 H GLN A 5 -4.016 6.473 3.646 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.140 8.779 3.975 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.454 5.954 4.770 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.951 7.463 5.505 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.573 7.720 6.025 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.573 5.978 5.829 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.169 6.404 8.328 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.785 6.356 9.424 1.00 0.00 H new ATOM 77 N CYS A 6 -1.906 6.248 1.914 1.00 0.00 N ATOM 78 CA CYS A 6 -1.140 5.789 0.723 1.00 0.00 C ATOM 79 C CYS A 6 -1.677 6.488 -0.526 1.00 0.00 C ATOM 80 O CYS A 6 -1.613 5.971 -1.625 1.00 0.00 O ATOM 81 CB CYS A 6 -1.282 4.273 0.586 1.00 0.00 C ATOM 82 SG CYS A 6 -0.155 3.465 1.753 1.00 0.00 S ATOM 0 H CYS A 6 -2.749 5.714 2.126 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.085 6.038 0.840 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.310 3.972 0.786 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.052 3.964 -0.434 1.00 0.00 H new ATOM 87 N CYS A 7 -2.198 7.671 -0.357 1.00 0.00 N ATOM 88 CA CYS A 7 -2.739 8.437 -1.515 1.00 0.00 C ATOM 89 C CYS A 7 -2.921 9.899 -1.102 1.00 0.00 C ATOM 90 O CYS A 7 -2.713 10.804 -1.885 1.00 0.00 O ATOM 91 CB CYS A 7 -4.087 7.851 -1.939 1.00 0.00 C ATOM 92 SG CYS A 7 -4.802 8.873 -3.249 1.00 0.00 S ATOM 0 H CYS A 7 -2.273 8.145 0.543 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.045 8.373 -2.353 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.956 6.828 -2.291 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.763 7.810 -1.085 1.00 0.00 H new ATOM 97 N THR A 8 -3.290 10.141 0.130 1.00 0.00 N ATOM 98 CA THR A 8 -3.464 11.544 0.593 1.00 0.00 C ATOM 99 C THR A 8 -2.279 11.892 1.500 1.00 0.00 C ATOM 100 O THR A 8 -1.991 13.045 1.756 1.00 0.00 O ATOM 101 CB THR A 8 -4.793 11.666 1.355 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.839 11.920 0.428 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.728 12.812 2.369 1.00 0.00 C ATOM 0 H THR A 8 -3.477 9.426 0.833 1.00 0.00 H new ATOM 0 HA THR A 8 -3.492 12.235 -0.250 1.00 0.00 H new ATOM 0 HB THR A 8 -4.981 10.735 1.889 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.690 11.997 0.908 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.678 12.883 2.899 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.927 12.621 3.083 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.533 13.749 1.847 1.00 0.00 H new ATOM 111 N SER A 9 -1.587 10.892 1.973 1.00 0.00 N ATOM 112 CA SER A 9 -0.410 11.132 2.851 1.00 0.00 C ATOM 113 C SER A 9 0.801 10.412 2.251 1.00 0.00 C ATOM 114 O SER A 9 0.946 10.325 1.048 1.00 0.00 O ATOM 115 CB SER A 9 -0.705 10.580 4.245 1.00 0.00 C ATOM 116 OG SER A 9 -0.065 11.393 5.219 1.00 0.00 O ATOM 0 H SER A 9 -1.790 9.910 1.786 1.00 0.00 H new ATOM 0 HA SER A 9 -0.202 12.199 2.926 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.781 10.561 4.421 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.351 9.552 4.324 1.00 0.00 H new ATOM 0 HG SER A 9 -0.254 11.042 6.114 1.00 0.00 H new ATOM 122 N ILE A 10 1.672 9.890 3.071 1.00 0.00 N ATOM 123 CA ILE A 10 2.863 9.178 2.527 1.00 0.00 C ATOM 124 C ILE A 10 2.705 7.672 2.744 1.00 0.00 C ATOM 125 O ILE A 10 2.563 7.207 3.857 1.00 0.00 O ATOM 126 CB ILE A 10 4.121 9.668 3.244 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.359 11.143 2.906 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.324 8.841 2.789 1.00 0.00 C ATOM 129 CD1 ILE A 10 4.223 11.351 1.396 1.00 0.00 C ATOM 0 H ILE A 10 1.611 9.925 4.089 1.00 0.00 H new ATOM 0 HA ILE A 10 2.950 9.382 1.460 1.00 0.00 H new ATOM 0 HB ILE A 10 3.991 9.557 4.321 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.641 11.769 3.436 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.352 11.447 3.237 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.221 9.191 3.301 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.156 7.791 3.029 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.455 8.951 1.712 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.392 12.401 1.157 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.959 10.737 0.876 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.221 11.064 1.078 1.00 0.00 H new ATOM 141 N CYS A 11 2.733 6.904 1.687 1.00 0.00 N ATOM 142 CA CYS A 11 2.589 5.427 1.833 1.00 0.00 C ATOM 143 C CYS A 11 3.907 4.844 2.351 1.00 0.00 C ATOM 144 O CYS A 11 4.936 4.948 1.712 1.00 0.00 O ATOM 145 CB CYS A 11 2.249 4.813 0.472 1.00 0.00 C ATOM 146 SG CYS A 11 1.543 3.160 0.700 1.00 0.00 S ATOM 0 H CYS A 11 2.849 7.236 0.730 1.00 0.00 H new ATOM 0 HA CYS A 11 1.789 5.200 2.538 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.541 5.450 -0.058 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.146 4.753 -0.144 1.00 0.00 H new ATOM 151 N SER A 12 3.887 4.242 3.509 1.00 0.00 N ATOM 152 CA SER A 12 5.139 3.667 4.075 1.00 0.00 C ATOM 153 C SER A 12 5.283 2.201 3.657 1.00 0.00 C ATOM 154 O SER A 12 4.369 1.412 3.795 1.00 0.00 O ATOM 155 CB SER A 12 5.090 3.761 5.598 1.00 0.00 C ATOM 156 OG SER A 12 3.742 3.927 6.015 1.00 0.00 O ATOM 0 H SER A 12 3.056 4.124 4.088 1.00 0.00 H new ATOM 0 HA SER A 12 5.994 4.227 3.697 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.512 2.860 6.043 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.695 4.600 5.942 1.00 0.00 H new ATOM 0 HG SER A 12 3.723 4.298 6.922 1.00 0.00 H new ATOM 162 N LEU A 13 6.429 1.834 3.153 1.00 0.00 N ATOM 163 CA LEU A 13 6.647 0.422 2.728 1.00 0.00 C ATOM 164 C LEU A 13 6.538 -0.504 3.942 1.00 0.00 C ATOM 165 O LEU A 13 6.095 -1.630 3.838 1.00 0.00 O ATOM 166 CB LEU A 13 8.035 0.285 2.109 1.00 0.00 C ATOM 167 CG LEU A 13 7.968 -0.687 0.934 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.394 -2.025 1.405 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.073 -0.107 -0.165 1.00 0.00 C ATOM 0 H LEU A 13 7.227 2.454 3.017 1.00 0.00 H new ATOM 0 HA LEU A 13 5.891 0.146 1.993 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.393 1.258 1.772 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.744 -0.075 2.854 1.00 0.00 H new ATOM 0 HG LEU A 13 8.972 -0.842 0.539 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.347 -2.717 0.564 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.034 -2.442 2.183 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.391 -1.871 1.804 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.027 -0.803 -1.002 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.069 0.053 0.229 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.484 0.843 -0.505 1.00 0.00 H new ATOM 181 N TYR A 14 6.938 -0.036 5.094 1.00 0.00 N ATOM 182 CA TYR A 14 6.857 -0.890 6.311 1.00 0.00 C ATOM 183 C TYR A 14 5.400 -0.983 6.766 1.00 0.00 C ATOM 184 O TYR A 14 4.930 -2.028 7.169 1.00 0.00 O ATOM 185 CB TYR A 14 7.701 -0.270 7.428 1.00 0.00 C ATOM 186 CG TYR A 14 7.027 0.983 7.935 1.00 0.00 C ATOM 187 CD1 TYR A 14 6.022 0.894 8.906 1.00 0.00 C ATOM 188 CD2 TYR A 14 7.407 2.235 7.432 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.396 2.056 9.376 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.781 3.397 7.903 1.00 0.00 C ATOM 191 CZ TYR A 14 5.776 3.308 8.875 1.00 0.00 C ATOM 192 OH TYR A 14 5.161 4.453 9.338 1.00 0.00 O ATOM 0 H TYR A 14 7.317 0.899 5.243 1.00 0.00 H new ATOM 0 HA TYR A 14 7.234 -1.887 6.083 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.825 -0.983 8.243 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.698 -0.034 7.056 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.729 -0.071 9.293 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.181 2.304 6.682 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.621 1.987 10.124 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.074 4.362 7.516 1.00 0.00 H new ATOM 0 HH TYR A 14 5.544 5.235 8.888 1.00 0.00 H new ATOM 202 N GLN A 15 4.680 0.103 6.703 1.00 0.00 N ATOM 203 CA GLN A 15 3.254 0.074 7.130 1.00 0.00 C ATOM 204 C GLN A 15 2.443 -0.728 6.119 1.00 0.00 C ATOM 205 O GLN A 15 1.452 -1.343 6.458 1.00 0.00 O ATOM 206 CB GLN A 15 2.715 1.503 7.213 1.00 0.00 C ATOM 207 CG GLN A 15 1.957 1.688 8.528 1.00 0.00 C ATOM 208 CD GLN A 15 0.466 1.432 8.299 1.00 0.00 C ATOM 209 OE1 GLN A 15 -0.185 2.166 7.583 1.00 0.00 O ATOM 210 NE2 GLN A 15 -0.106 0.415 8.882 1.00 0.00 N ATOM 0 H GLN A 15 5.017 1.008 6.375 1.00 0.00 H new ATOM 0 HA GLN A 15 3.174 -0.394 8.111 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.536 2.217 7.151 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.055 1.703 6.369 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.343 1.002 9.282 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.109 2.698 8.909 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.440 -0.202 9.483 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.100 0.236 8.737 1.00 0.00 H new ATOM 219 N LEU A 16 2.853 -0.743 4.881 1.00 0.00 N ATOM 220 CA LEU A 16 2.100 -1.519 3.880 1.00 0.00 C ATOM 221 C LEU A 16 2.471 -2.991 4.046 1.00 0.00 C ATOM 222 O LEU A 16 1.655 -3.873 3.874 1.00 0.00 O ATOM 223 CB LEU A 16 2.433 -0.986 2.478 1.00 0.00 C ATOM 224 CG LEU A 16 3.449 -1.878 1.754 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.778 -3.187 1.342 1.00 0.00 C ATOM 226 CD2 LEU A 16 3.940 -1.156 0.501 1.00 0.00 C ATOM 0 H LEU A 16 3.674 -0.251 4.529 1.00 0.00 H new ATOM 0 HA LEU A 16 1.023 -1.419 4.018 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.519 -0.923 1.887 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.831 0.026 2.559 1.00 0.00 H new ATOM 0 HG LEU A 16 4.287 -2.090 2.418 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.501 -3.820 0.828 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.411 -3.703 2.229 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.943 -2.974 0.675 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.663 -1.783 -0.020 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.095 -0.953 -0.157 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.413 -0.216 0.785 1.00 0.00 H new ATOM 238 N GLU A 17 3.689 -3.265 4.418 1.00 0.00 N ATOM 239 CA GLU A 17 4.080 -4.678 4.632 1.00 0.00 C ATOM 240 C GLU A 17 3.072 -5.271 5.608 1.00 0.00 C ATOM 241 O GLU A 17 2.773 -6.449 5.592 1.00 0.00 O ATOM 242 CB GLU A 17 5.487 -4.740 5.226 1.00 0.00 C ATOM 243 CG GLU A 17 6.495 -5.073 4.122 1.00 0.00 C ATOM 244 CD GLU A 17 6.691 -6.588 4.051 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.739 -7.209 5.100 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.789 -7.101 2.949 1.00 0.00 O ATOM 0 H GLU A 17 4.423 -2.576 4.581 1.00 0.00 H new ATOM 0 HA GLU A 17 4.085 -5.233 3.694 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.740 -3.786 5.688 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.529 -5.495 6.011 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.138 -4.696 3.163 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.447 -4.581 4.323 1.00 0.00 H new ATOM 253 N ASN A 18 2.523 -4.428 6.438 1.00 0.00 N ATOM 254 CA ASN A 18 1.498 -4.876 7.413 1.00 0.00 C ATOM 255 C ASN A 18 0.178 -5.045 6.660 1.00 0.00 C ATOM 256 O ASN A 18 -0.653 -5.862 7.003 1.00 0.00 O ATOM 257 CB ASN A 18 1.353 -3.808 8.502 1.00 0.00 C ATOM 258 CG ASN A 18 2.121 -4.245 9.751 1.00 0.00 C ATOM 259 OD1 ASN A 18 2.842 -5.223 9.725 1.00 0.00 O ATOM 260 ND2 ASN A 18 1.995 -3.558 10.854 1.00 0.00 N ATOM 0 H ASN A 18 2.747 -3.434 6.480 1.00 0.00 H new ATOM 0 HA ASN A 18 1.782 -5.820 7.879 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.736 -2.853 8.143 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.300 -3.660 8.743 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.501 -3.842 11.693 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.390 -2.737 10.877 1.00 0.00 H new ATOM 267 N TYR A 19 -0.001 -4.278 5.619 1.00 0.00 N ATOM 268 CA TYR A 19 -1.241 -4.374 4.802 1.00 0.00 C ATOM 269 C TYR A 19 -1.304 -5.758 4.150 1.00 0.00 C ATOM 270 O TYR A 19 -2.320 -6.159 3.619 1.00 0.00 O ATOM 271 CB TYR A 19 -1.200 -3.294 3.711 1.00 0.00 C ATOM 272 CG TYR A 19 -1.383 -1.918 4.323 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.686 -1.778 5.687 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.247 -0.779 3.518 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.852 -0.503 6.241 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.414 0.497 4.074 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.716 0.634 5.435 1.00 0.00 C ATOM 278 OH TYR A 19 -1.879 1.892 5.982 1.00 0.00 O ATOM 0 H TYR A 19 0.669 -3.580 5.297 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.119 -4.228 5.431 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.249 -3.340 3.181 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.984 -3.480 2.977 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.791 -2.655 6.309 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.013 -0.884 2.469 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.085 -0.396 7.290 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.310 1.374 3.453 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.284 1.993 6.754 1.00 0.00 H new ATOM 288 N CYS A 20 -0.223 -6.489 4.189 1.00 0.00 N ATOM 289 CA CYS A 20 -0.215 -7.846 3.573 1.00 0.00 C ATOM 290 C CYS A 20 -0.512 -8.898 4.642 1.00 0.00 C ATOM 291 O CYS A 20 -1.651 -9.241 4.892 1.00 0.00 O ATOM 292 CB CYS A 20 1.158 -8.118 2.955 1.00 0.00 C ATOM 293 SG CYS A 20 1.054 -7.947 1.156 1.00 0.00 S ATOM 0 H CYS A 20 0.656 -6.204 4.621 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.979 -7.895 2.797 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.894 -7.420 3.355 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.494 -9.121 3.217 1.00 0.00 H new ATOM 0 HG CYS A 20 2.221 -8.176 0.630 1.00 0.00 H new ATOM 352 N ASN B 3 8.300 6.801 -0.732 1.00 0.00 N ATOM 353 CA ASN B 3 7.571 7.484 0.374 1.00 0.00 C ATOM 354 C ASN B 3 6.683 8.586 -0.204 1.00 0.00 C ATOM 355 O ASN B 3 6.632 9.688 0.307 1.00 0.00 O ATOM 356 CB ASN B 3 8.580 8.099 1.346 1.00 0.00 C ATOM 357 CG ASN B 3 9.310 9.256 0.660 1.00 0.00 C ATOM 358 OD1 ASN B 3 9.375 10.416 1.255 1.00 0.00 O flip ATOM 359 ND2 ASN B 3 9.826 9.103 -0.429 1.00 0.00 N flip ATOM 0 HA ASN B 3 6.952 6.759 0.903 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.069 8.457 2.240 1.00 0.00 H new ATOM 0 HB3 ASN B 3 9.296 7.344 1.669 1.00 0.00 H new ATOM 0 HD21 ASN B 3 9.776 8.197 -0.894 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.310 9.881 -0.878 1.00 0.00 H new ATOM 366 N GLN B 4 5.987 8.302 -1.269 1.00 0.00 N ATOM 367 CA GLN B 4 5.110 9.332 -1.882 1.00 0.00 C ATOM 368 C GLN B 4 3.683 8.791 -2.005 1.00 0.00 C ATOM 369 O GLN B 4 3.357 7.742 -1.485 1.00 0.00 O ATOM 370 CB GLN B 4 5.646 9.671 -3.269 1.00 0.00 C ATOM 371 CG GLN B 4 6.431 10.983 -3.211 1.00 0.00 C ATOM 372 CD GLN B 4 7.763 10.815 -3.942 1.00 0.00 C ATOM 373 OE1 GLN B 4 7.794 10.678 -5.149 1.00 0.00 O ATOM 374 NE2 GLN B 4 8.875 10.819 -3.259 1.00 0.00 N ATOM 0 H GLN B 4 5.989 7.398 -1.741 1.00 0.00 H new ATOM 0 HA GLN B 4 5.099 10.225 -1.257 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.289 8.867 -3.628 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.822 9.760 -3.976 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.852 11.786 -3.668 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.607 11.268 -2.174 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.851 10.934 -2.246 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.768 10.707 -3.738 1.00 0.00 H new ATOM 383 N HIS B 5 2.832 9.505 -2.692 1.00 0.00 N ATOM 384 CA HIS B 5 1.432 9.047 -2.857 1.00 0.00 C ATOM 385 C HIS B 5 1.361 8.028 -3.997 1.00 0.00 C ATOM 386 O HIS B 5 1.645 8.336 -5.137 1.00 0.00 O ATOM 387 CB HIS B 5 0.539 10.245 -3.181 1.00 0.00 C ATOM 388 CG HIS B 5 0.871 11.382 -2.253 1.00 0.00 C ATOM 389 ND1 HIS B 5 0.080 11.675 -1.163 1.00 0.00 N ATOM 390 CD2 HIS B 5 1.903 12.280 -2.262 1.00 0.00 C ATOM 391 CE1 HIS B 5 0.645 12.725 -0.549 1.00 0.00 C ATOM 392 NE2 HIS B 5 1.763 13.129 -1.185 1.00 0.00 N ATOM 0 H HIS B 5 3.053 10.391 -3.147 1.00 0.00 H new ATOM 0 HA HIS B 5 1.089 8.581 -1.933 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.685 10.552 -4.217 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.510 9.969 -3.075 1.00 0.00 H new ATOM 0 HD2 HIS B 5 2.697 12.318 -2.993 1.00 0.00 H new ATOM 0 HE1 HIS B 5 0.253 13.189 0.344 1.00 0.00 H new ATOM 0 HE2 HIS B 5 2.377 13.901 -0.924 1.00 0.00 H new ATOM 400 N LEU B 6 0.994 6.813 -3.697 1.00 0.00 N ATOM 401 CA LEU B 6 0.914 5.769 -4.756 1.00 0.00 C ATOM 402 C LEU B 6 -0.550 5.386 -4.994 1.00 0.00 C ATOM 403 O LEU B 6 -0.836 4.327 -5.479 1.00 0.00 O ATOM 404 CB LEU B 6 1.692 4.527 -4.309 1.00 0.00 C ATOM 405 CG LEU B 6 1.845 4.516 -2.787 1.00 0.00 C ATOM 406 CD1 LEU B 6 0.470 4.367 -2.136 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.729 3.341 -2.373 1.00 0.00 C ATOM 0 H LEU B 6 0.745 6.497 -2.760 1.00 0.00 H new ATOM 0 HA LEU B 6 1.343 6.160 -5.678 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.172 3.627 -4.636 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.675 4.516 -4.780 1.00 0.00 H new ATOM 0 HG LEU B 6 2.303 5.451 -2.463 1.00 0.00 H new ATOM 0 HD11 LEU B 6 0.580 4.359 -1.052 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -0.165 5.203 -2.431 1.00 0.00 H new ATOM 0 HD13 LEU B 6 0.013 3.432 -2.461 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.839 3.332 -1.289 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.270 2.408 -2.699 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.710 3.443 -2.836 1.00 0.00 H new ATOM 419 N CYS B 7 -1.452 6.255 -4.632 1.00 0.00 N ATOM 420 CA CYS B 7 -2.934 6.016 -4.790 1.00 0.00 C ATOM 421 C CYS B 7 -3.297 4.763 -5.614 1.00 0.00 C ATOM 422 O CYS B 7 -2.709 4.455 -6.633 1.00 0.00 O ATOM 423 CB CYS B 7 -3.557 7.239 -5.465 1.00 0.00 C ATOM 424 SG CYS B 7 -5.182 7.568 -4.742 1.00 0.00 S ATOM 0 H CYS B 7 -1.223 7.158 -4.216 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.325 5.848 -3.787 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.909 8.106 -5.339 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.653 7.066 -6.537 1.00 0.00 H new ATOM 429 N GLY B 8 -4.321 4.075 -5.166 1.00 0.00 N ATOM 430 CA GLY B 8 -4.846 2.854 -5.861 1.00 0.00 C ATOM 431 C GLY B 8 -3.793 2.159 -6.731 1.00 0.00 C ATOM 432 O GLY B 8 -2.832 1.613 -6.243 1.00 0.00 O ATOM 0 H GLY B 8 -4.832 4.318 -4.317 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.216 2.150 -5.116 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.696 3.134 -6.484 1.00 0.00 H new ATOM 436 N SER B 9 -4.019 2.144 -8.019 1.00 0.00 N ATOM 437 CA SER B 9 -3.092 1.455 -8.974 1.00 0.00 C ATOM 438 C SER B 9 -1.648 1.429 -8.462 1.00 0.00 C ATOM 439 O SER B 9 -0.964 0.433 -8.586 1.00 0.00 O ATOM 440 CB SER B 9 -3.132 2.181 -10.317 1.00 0.00 C ATOM 441 OG SER B 9 -2.224 3.274 -10.287 1.00 0.00 O ATOM 0 H SER B 9 -4.824 2.589 -8.461 1.00 0.00 H new ATOM 0 HA SER B 9 -3.427 0.423 -9.077 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.867 1.495 -11.122 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.142 2.538 -10.521 1.00 0.00 H new ATOM 0 HG SER B 9 -2.246 3.741 -11.148 1.00 0.00 H new ATOM 447 N ASP B 10 -1.162 2.507 -7.915 1.00 0.00 N ATOM 448 CA ASP B 10 0.247 2.510 -7.435 1.00 0.00 C ATOM 449 C ASP B 10 0.337 1.922 -6.022 1.00 0.00 C ATOM 450 O ASP B 10 1.343 1.356 -5.644 1.00 0.00 O ATOM 451 CB ASP B 10 0.774 3.946 -7.436 1.00 0.00 C ATOM 452 CG ASP B 10 1.592 4.189 -8.706 1.00 0.00 C ATOM 453 OD1 ASP B 10 0.996 4.246 -9.768 1.00 0.00 O ATOM 454 OD2 ASP B 10 2.801 4.312 -8.594 1.00 0.00 O ATOM 0 H ASP B 10 -1.674 3.379 -7.780 1.00 0.00 H new ATOM 0 HA ASP B 10 0.852 1.894 -8.101 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -0.057 4.650 -7.386 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.391 4.119 -6.554 1.00 0.00 H new ATOM 459 N LEU B 11 -0.696 2.053 -5.235 1.00 0.00 N ATOM 460 CA LEU B 11 -0.644 1.500 -3.852 1.00 0.00 C ATOM 461 C LEU B 11 -0.934 0.000 -3.898 1.00 0.00 C ATOM 462 O LEU B 11 -0.390 -0.771 -3.132 1.00 0.00 O ATOM 463 CB LEU B 11 -1.669 2.228 -2.967 1.00 0.00 C ATOM 464 CG LEU B 11 -3.066 1.636 -3.163 1.00 0.00 C ATOM 465 CD1 LEU B 11 -3.221 0.397 -2.285 1.00 0.00 C ATOM 466 CD2 LEU B 11 -4.113 2.675 -2.759 1.00 0.00 C ATOM 0 H LEU B 11 -1.569 2.516 -5.488 1.00 0.00 H new ATOM 0 HA LEU B 11 0.348 1.652 -3.426 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.377 2.146 -1.920 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.680 3.290 -3.212 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.203 1.361 -4.209 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -4.216 -0.025 -2.424 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.471 -0.343 -2.564 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.087 0.673 -1.239 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -5.111 2.259 -2.897 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.973 2.944 -1.712 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -4.002 3.564 -3.380 1.00 0.00 H new ATOM 478 N VAL B 12 -1.766 -0.429 -4.807 1.00 0.00 N ATOM 479 CA VAL B 12 -2.059 -1.881 -4.914 1.00 0.00 C ATOM 480 C VAL B 12 -0.879 -2.552 -5.616 1.00 0.00 C ATOM 481 O VAL B 12 -0.624 -3.730 -5.457 1.00 0.00 O ATOM 482 CB VAL B 12 -3.342 -2.097 -5.716 1.00 0.00 C ATOM 483 CG1 VAL B 12 -4.410 -1.107 -5.247 1.00 0.00 C ATOM 484 CG2 VAL B 12 -3.065 -1.873 -7.204 1.00 0.00 C ATOM 0 H VAL B 12 -2.254 0.164 -5.478 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.200 -2.313 -3.923 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.694 -3.117 -5.562 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.325 -1.261 -5.819 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.613 -1.266 -4.188 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.054 -0.088 -5.400 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.982 -2.028 -7.772 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.710 -0.854 -7.359 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.305 -2.577 -7.543 1.00 0.00 H new ATOM 494 N GLU B 13 -0.141 -1.793 -6.380 1.00 0.00 N ATOM 495 CA GLU B 13 1.038 -2.360 -7.075 1.00 0.00 C ATOM 496 C GLU B 13 2.103 -2.645 -6.022 1.00 0.00 C ATOM 497 O GLU B 13 2.664 -3.721 -5.961 1.00 0.00 O ATOM 498 CB GLU B 13 1.562 -1.344 -8.088 1.00 0.00 C ATOM 499 CG GLU B 13 0.928 -1.615 -9.453 1.00 0.00 C ATOM 500 CD GLU B 13 1.738 -2.683 -10.191 1.00 0.00 C ATOM 501 OE1 GLU B 13 1.657 -3.835 -9.800 1.00 0.00 O ATOM 502 OE2 GLU B 13 2.426 -2.329 -11.134 1.00 0.00 O ATOM 0 H GLU B 13 -0.309 -0.801 -6.550 1.00 0.00 H new ATOM 0 HA GLU B 13 0.776 -3.277 -7.604 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.326 -0.332 -7.760 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.648 -1.411 -8.159 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -0.102 -1.948 -9.327 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.897 -0.697 -10.040 1.00 0.00 H new ATOM 509 N ALA B 14 2.360 -1.692 -5.166 1.00 0.00 N ATOM 510 CA ALA B 14 3.358 -1.914 -4.089 1.00 0.00 C ATOM 511 C ALA B 14 2.885 -3.106 -3.262 1.00 0.00 C ATOM 512 O ALA B 14 3.665 -3.904 -2.784 1.00 0.00 O ATOM 513 CB ALA B 14 3.439 -0.669 -3.203 1.00 0.00 C ATOM 0 H ALA B 14 1.921 -0.772 -5.169 1.00 0.00 H new ATOM 0 HA ALA B 14 4.345 -2.107 -4.509 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.172 -0.832 -2.412 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.740 0.188 -3.806 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.463 -0.475 -2.759 1.00 0.00 H new ATOM 519 N LEU B 15 1.594 -3.235 -3.116 1.00 0.00 N ATOM 520 CA LEU B 15 1.024 -4.370 -2.352 1.00 0.00 C ATOM 521 C LEU B 15 1.526 -5.677 -2.965 1.00 0.00 C ATOM 522 O LEU B 15 1.670 -6.679 -2.294 1.00 0.00 O ATOM 523 CB LEU B 15 -0.503 -4.295 -2.460 1.00 0.00 C ATOM 524 CG LEU B 15 -1.114 -3.476 -1.308 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.675 -4.427 -0.254 1.00 0.00 C ATOM 526 CD2 LEU B 15 -0.062 -2.566 -0.658 1.00 0.00 C ATOM 0 H LEU B 15 0.904 -2.590 -3.501 1.00 0.00 H new ATOM 0 HA LEU B 15 1.324 -4.327 -1.305 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.779 -3.845 -3.413 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.919 -5.303 -2.451 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.909 -2.851 -1.715 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.108 -3.850 0.563 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.445 -5.055 -0.703 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.873 -5.056 0.132 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.521 -2.000 0.152 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.750 -3.175 -0.260 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.334 -1.877 -1.404 1.00 0.00 H new ATOM 538 N TYR B 16 1.801 -5.668 -4.242 1.00 0.00 N ATOM 539 CA TYR B 16 2.303 -6.900 -4.908 1.00 0.00 C ATOM 540 C TYR B 16 3.797 -7.051 -4.612 1.00 0.00 C ATOM 541 O TYR B 16 4.202 -7.857 -3.797 1.00 0.00 O ATOM 542 CB TYR B 16 2.078 -6.785 -6.421 1.00 0.00 C ATOM 543 CG TYR B 16 2.973 -7.757 -7.154 1.00 0.00 C ATOM 544 CD1 TYR B 16 3.213 -9.030 -6.619 1.00 0.00 C ATOM 545 CD2 TYR B 16 3.566 -7.385 -8.367 1.00 0.00 C ATOM 546 CE1 TYR B 16 4.045 -9.930 -7.297 1.00 0.00 C ATOM 547 CE2 TYR B 16 4.398 -8.285 -9.046 1.00 0.00 C ATOM 548 CZ TYR B 16 4.638 -9.558 -8.511 1.00 0.00 C ATOM 549 OH TYR B 16 5.459 -10.443 -9.179 1.00 0.00 O ATOM 0 H TYR B 16 1.699 -4.857 -4.852 1.00 0.00 H new ATOM 0 HA TYR B 16 1.769 -7.773 -4.533 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.034 -6.990 -6.658 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.286 -5.767 -6.751 1.00 0.00 H new ATOM 0 HD1 TYR B 16 2.756 -9.317 -5.683 1.00 0.00 H new ATOM 0 HD2 TYR B 16 3.382 -6.404 -8.779 1.00 0.00 H new ATOM 0 HE1 TYR B 16 4.230 -10.911 -6.884 1.00 0.00 H new ATOM 0 HE2 TYR B 16 4.854 -7.998 -9.982 1.00 0.00 H new ATOM 0 HH TYR B 16 5.786 -10.027 -10.004 1.00 0.00 H new ATOM 559 N LEU B 17 4.620 -6.283 -5.271 1.00 0.00 N ATOM 560 CA LEU B 17 6.079 -6.379 -5.036 1.00 0.00 C ATOM 561 C LEU B 17 6.360 -6.427 -3.530 1.00 0.00 C ATOM 562 O LEU B 17 7.350 -6.981 -3.094 1.00 0.00 O ATOM 563 CB LEU B 17 6.764 -5.168 -5.672 1.00 0.00 C ATOM 564 CG LEU B 17 6.636 -3.958 -4.749 1.00 0.00 C ATOM 565 CD1 LEU B 17 7.945 -3.759 -3.981 1.00 0.00 C ATOM 566 CD2 LEU B 17 6.336 -2.709 -5.581 1.00 0.00 C ATOM 0 H LEU B 17 4.338 -5.591 -5.965 1.00 0.00 H new ATOM 0 HA LEU B 17 6.470 -7.291 -5.487 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.816 -5.388 -5.855 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.311 -4.949 -6.639 1.00 0.00 H new ATOM 0 HG LEU B 17 5.823 -4.126 -4.042 1.00 0.00 H new ATOM 0 HD11 LEU B 17 7.853 -2.895 -3.323 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.157 -4.648 -3.386 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.759 -3.592 -4.686 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.245 -1.846 -4.922 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.147 -2.540 -6.289 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.402 -2.850 -6.125 1.00 0.00 H new ATOM 578 N VAL B 18 5.499 -5.855 -2.733 1.00 0.00 N ATOM 579 CA VAL B 18 5.725 -5.878 -1.261 1.00 0.00 C ATOM 580 C VAL B 18 5.399 -7.273 -0.723 1.00 0.00 C ATOM 581 O VAL B 18 6.144 -7.840 0.051 1.00 0.00 O ATOM 582 CB VAL B 18 4.820 -4.846 -0.588 1.00 0.00 C ATOM 583 CG1 VAL B 18 4.817 -5.076 0.923 1.00 0.00 C ATOM 584 CG2 VAL B 18 5.340 -3.438 -0.885 1.00 0.00 C ATOM 0 H VAL B 18 4.652 -5.375 -3.037 1.00 0.00 H new ATOM 0 HA VAL B 18 6.766 -5.637 -1.047 1.00 0.00 H new ATOM 0 HB VAL B 18 3.806 -4.949 -0.974 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.172 -4.340 1.402 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.446 -6.078 1.138 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.831 -4.974 1.309 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.694 -2.703 -0.405 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.355 -3.336 -0.500 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.342 -3.271 -1.962 1.00 0.00 H new