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 5 GLN :FLIP amide:sc= -0.0651 F(o=-2.7,f=-0.65) USER MOD Set 1.2: A 12 SER OG : rot -171:sc= -1.3! USER MOD Set 1.3: A 14 TYR OH : rot -36:sc= 1.2 USER MOD Set 1.4: A 15 GLN : amide:sc= -0.487! C(o=-0.65!,f=-8.3!) 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= -0.339 K(o=-0.34,f=-3.2!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= -0.0988 X(o=-0.099,f=-0.53) USER MOD Single : B 4 GLN : amide:sc= -0.278 X(o=-0.28,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -1.59 X(o=-1.6,f=-1.5) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.421 2.585 3.041 1.00 0.00 N ATOM 11 CA ILE A 2 -4.967 2.758 2.772 1.00 0.00 C ATOM 12 C ILE A 2 -4.738 4.099 2.075 1.00 0.00 C ATOM 13 O ILE A 2 -3.900 4.884 2.473 1.00 0.00 O ATOM 14 CB ILE A 2 -4.479 1.630 1.861 1.00 0.00 C ATOM 15 CG1 ILE A 2 -4.841 0.277 2.478 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.962 1.726 1.700 1.00 0.00 C ATOM 17 CD1 ILE A 2 -4.778 -0.806 1.400 1.00 0.00 C ATOM 0 HA ILE A 2 -4.418 2.732 3.713 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.956 1.722 0.885 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.153 0.039 3.289 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.841 0.318 2.910 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.613 0.923 1.051 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.703 2.688 1.258 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.486 1.636 2.676 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.036 -1.770 1.838 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.484 -0.569 0.604 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.770 -0.852 0.989 1.00 0.00 H new ATOM 29 N VAL A 3 -5.473 4.360 1.030 1.00 0.00 N ATOM 30 CA VAL A 3 -5.306 5.640 0.291 1.00 0.00 C ATOM 31 C VAL A 3 -5.122 6.796 1.277 1.00 0.00 C ATOM 32 O VAL A 3 -4.248 7.623 1.113 1.00 0.00 O ATOM 33 CB VAL A 3 -6.541 5.896 -0.572 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.403 5.139 -1.893 1.00 0.00 C ATOM 35 CG2 VAL A 3 -7.791 5.408 0.165 1.00 0.00 C ATOM 0 H VAL A 3 -6.187 3.736 0.654 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.423 5.571 -0.345 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.630 6.964 -0.770 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.283 5.320 -2.510 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.513 5.485 -2.419 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.314 4.071 -1.693 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.671 5.591 -0.451 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.703 4.340 0.363 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.890 5.945 1.108 1.00 0.00 H new ATOM 45 N GLU A 4 -5.943 6.863 2.295 1.00 0.00 N ATOM 46 CA GLU A 4 -5.823 7.969 3.292 1.00 0.00 C ATOM 47 C GLU A 4 -4.348 8.305 3.517 1.00 0.00 C ATOM 48 O GLU A 4 -3.953 9.453 3.501 1.00 0.00 O ATOM 49 CB GLU A 4 -6.455 7.532 4.615 1.00 0.00 C ATOM 50 CG GLU A 4 -7.878 8.087 4.708 1.00 0.00 C ATOM 51 CD GLU A 4 -8.703 7.577 3.524 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.377 6.519 3.012 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.646 8.254 3.149 1.00 0.00 O ATOM 0 H GLU A 4 -6.693 6.197 2.478 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.339 8.852 2.915 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.472 6.444 4.680 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.857 7.892 5.452 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.339 7.779 5.646 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.856 9.177 4.707 1.00 0.00 H new ATOM 60 N GLN A 5 -3.524 7.315 3.719 1.00 0.00 N ATOM 61 CA GLN A 5 -2.081 7.601 3.929 1.00 0.00 C ATOM 62 C GLN A 5 -1.277 7.192 2.692 1.00 0.00 C ATOM 63 O GLN A 5 -0.301 7.824 2.343 1.00 0.00 O ATOM 64 CB GLN A 5 -1.571 6.838 5.154 1.00 0.00 C ATOM 65 CG GLN A 5 -2.686 6.746 6.199 1.00 0.00 C ATOM 66 CD GLN A 5 -2.110 6.226 7.517 1.00 0.00 C ATOM 67 OE1 GLN A 5 -1.308 5.198 7.504 1.00 0.00 O flip ATOM 68 NE2 GLN A 5 -2.394 6.761 8.571 1.00 0.00 N flip ATOM 0 H GLN A 5 -3.786 6.330 3.747 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.955 8.671 4.095 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.246 5.839 4.864 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.703 7.345 5.576 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.139 7.726 6.350 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.474 6.081 5.847 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.021 7.565 8.582 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.005 6.406 9.444 1.00 0.00 H new ATOM 77 N CYS A 6 -1.673 6.141 2.027 1.00 0.00 N ATOM 78 CA CYS A 6 -0.916 5.708 0.818 1.00 0.00 C ATOM 79 C CYS A 6 -1.494 6.397 -0.419 1.00 0.00 C ATOM 80 O CYS A 6 -1.310 5.957 -1.535 1.00 0.00 O ATOM 81 CB CYS A 6 -1.019 4.190 0.666 1.00 0.00 C ATOM 82 SG CYS A 6 0.088 3.394 1.857 1.00 0.00 S ATOM 0 H CYS A 6 -2.482 5.567 2.266 1.00 0.00 H new ATOM 0 HA CYS A 6 0.133 5.985 0.925 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.046 3.865 0.833 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.752 3.896 -0.349 1.00 0.00 H new ATOM 87 N CYS A 7 -2.181 7.487 -0.220 1.00 0.00 N ATOM 88 CA CYS A 7 -2.768 8.231 -1.372 1.00 0.00 C ATOM 89 C CYS A 7 -2.956 9.699 -0.982 1.00 0.00 C ATOM 90 O CYS A 7 -2.801 10.589 -1.793 1.00 0.00 O ATOM 91 CB CYS A 7 -4.122 7.626 -1.750 1.00 0.00 C ATOM 92 SG CYS A 7 -4.911 8.659 -3.012 1.00 0.00 S ATOM 0 H CYS A 7 -2.363 7.898 0.696 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.095 8.160 -2.227 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.987 6.612 -2.126 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.761 7.557 -0.869 1.00 0.00 H new ATOM 97 N THR A 8 -3.278 9.963 0.259 1.00 0.00 N ATOM 98 CA THR A 8 -3.460 11.373 0.694 1.00 0.00 C ATOM 99 C THR A 8 -2.257 11.769 1.556 1.00 0.00 C ATOM 100 O THR A 8 -1.984 12.932 1.772 1.00 0.00 O ATOM 101 CB THR A 8 -4.768 11.488 1.491 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.852 11.648 0.585 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.716 12.692 2.433 1.00 0.00 C ATOM 0 H THR A 8 -3.422 9.262 0.986 1.00 0.00 H new ATOM 0 HA THR A 8 -3.521 12.042 -0.164 1.00 0.00 H new ATOM 0 HB THR A 8 -4.903 10.583 2.084 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.690 11.720 1.087 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.651 12.759 2.990 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.886 12.573 3.130 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.574 13.603 1.852 1.00 0.00 H new ATOM 111 N SER A 9 -1.531 10.795 2.036 1.00 0.00 N ATOM 112 CA SER A 9 -0.335 11.082 2.871 1.00 0.00 C ATOM 113 C SER A 9 0.887 10.431 2.213 1.00 0.00 C ATOM 114 O SER A 9 1.014 10.422 1.005 1.00 0.00 O ATOM 115 CB SER A 9 -0.550 10.497 4.265 1.00 0.00 C ATOM 116 OG SER A 9 0.165 11.274 5.217 1.00 0.00 O ATOM 0 H SER A 9 -1.720 9.804 1.882 1.00 0.00 H new ATOM 0 HA SER A 9 -0.176 12.157 2.955 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.612 10.490 4.509 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.209 9.462 4.294 1.00 0.00 H new ATOM 0 HG SER A 9 0.027 10.902 6.113 1.00 0.00 H new ATOM 122 N ILE A 10 1.785 9.882 2.986 1.00 0.00 N ATOM 123 CA ILE A 10 2.981 9.234 2.381 1.00 0.00 C ATOM 124 C ILE A 10 2.933 7.728 2.648 1.00 0.00 C ATOM 125 O ILE A 10 2.943 7.287 3.780 1.00 0.00 O ATOM 126 CB ILE A 10 4.248 9.819 3.000 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.366 11.296 2.617 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.468 9.060 2.480 1.00 0.00 C ATOM 129 CD1 ILE A 10 4.171 11.449 1.107 1.00 0.00 C ATOM 0 H ILE A 10 1.742 9.855 4.005 1.00 0.00 H new ATOM 0 HA ILE A 10 2.986 9.415 1.306 1.00 0.00 H new ATOM 0 HB ILE A 10 4.198 9.726 4.085 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.619 11.882 3.152 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.343 11.681 2.909 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.372 9.478 2.922 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.385 8.008 2.751 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.519 9.152 1.395 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.255 12.501 0.834 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.935 10.876 0.582 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.184 11.080 0.828 1.00 0.00 H new ATOM 141 N CYS A 11 2.883 6.936 1.613 1.00 0.00 N ATOM 142 CA CYS A 11 2.837 5.458 1.806 1.00 0.00 C ATOM 143 C CYS A 11 4.224 4.959 2.215 1.00 0.00 C ATOM 144 O CYS A 11 5.214 5.267 1.584 1.00 0.00 O ATOM 145 CB CYS A 11 2.416 4.785 0.497 1.00 0.00 C ATOM 146 SG CYS A 11 1.810 3.111 0.838 1.00 0.00 S ATOM 0 H CYS A 11 2.872 7.248 0.642 1.00 0.00 H new ATOM 0 HA CYS A 11 2.116 5.213 2.586 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.638 5.372 0.009 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.261 4.743 -0.190 1.00 0.00 H new ATOM 151 N SER A 12 4.307 4.196 3.272 1.00 0.00 N ATOM 152 CA SER A 12 5.632 3.689 3.721 1.00 0.00 C ATOM 153 C SER A 12 5.753 2.195 3.408 1.00 0.00 C ATOM 154 O SER A 12 4.768 1.503 3.239 1.00 0.00 O ATOM 155 CB SER A 12 5.767 3.906 5.226 1.00 0.00 C ATOM 156 OG SER A 12 4.474 4.083 5.791 1.00 0.00 O ATOM 0 H SER A 12 3.514 3.903 3.842 1.00 0.00 H new ATOM 0 HA SER A 12 6.422 4.227 3.197 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.264 3.052 5.686 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.387 4.780 5.425 1.00 0.00 H new ATOM 0 HG SER A 12 4.561 4.368 6.725 1.00 0.00 H new ATOM 162 N LEU A 13 6.957 1.693 3.333 1.00 0.00 N ATOM 163 CA LEU A 13 7.148 0.245 3.034 1.00 0.00 C ATOM 164 C LEU A 13 6.724 -0.586 4.246 1.00 0.00 C ATOM 165 O LEU A 13 6.365 -1.741 4.125 1.00 0.00 O ATOM 166 CB LEU A 13 8.618 -0.023 2.721 1.00 0.00 C ATOM 167 CG LEU A 13 8.714 -0.976 1.530 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.127 -2.335 1.913 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.935 -0.400 0.345 1.00 0.00 C ATOM 0 H LEU A 13 7.817 2.225 3.466 1.00 0.00 H new ATOM 0 HA LEU A 13 6.539 -0.031 2.173 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.130 0.912 2.496 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.114 -0.457 3.590 1.00 0.00 H new ATOM 0 HG LEU A 13 9.760 -1.098 1.250 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.196 -3.014 1.063 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.684 -2.748 2.754 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.081 -2.213 2.196 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.005 -1.082 -0.503 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.889 -0.274 0.624 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.355 0.567 0.069 1.00 0.00 H new ATOM 181 N TYR A 14 6.759 -0.011 5.416 1.00 0.00 N ATOM 182 CA TYR A 14 6.353 -0.774 6.629 1.00 0.00 C ATOM 183 C TYR A 14 4.834 -0.689 6.792 1.00 0.00 C ATOM 184 O TYR A 14 4.214 -1.555 7.377 1.00 0.00 O ATOM 185 CB TYR A 14 7.037 -0.181 7.863 1.00 0.00 C ATOM 186 CG TYR A 14 6.551 1.232 8.084 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.333 1.460 8.736 1.00 0.00 C ATOM 188 CD2 TYR A 14 7.322 2.315 7.638 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.884 2.771 8.943 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.873 3.626 7.845 1.00 0.00 C ATOM 191 CZ TYR A 14 5.654 3.853 8.497 1.00 0.00 C ATOM 192 OH TYR A 14 5.212 5.145 8.703 1.00 0.00 O ATOM 0 H TYR A 14 7.050 0.952 5.584 1.00 0.00 H new ATOM 0 HA TYR A 14 6.651 -1.817 6.522 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.821 -0.792 8.740 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.119 -0.187 7.729 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.740 0.625 9.079 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.261 2.139 7.135 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.945 2.947 9.446 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.466 4.461 7.502 1.00 0.00 H new ATOM 0 HH TYR A 14 4.236 5.174 8.619 1.00 0.00 H new ATOM 202 N GLN A 15 4.231 0.346 6.274 1.00 0.00 N ATOM 203 CA GLN A 15 2.753 0.483 6.395 1.00 0.00 C ATOM 204 C GLN A 15 2.070 -0.541 5.496 1.00 0.00 C ATOM 205 O GLN A 15 1.139 -1.206 5.904 1.00 0.00 O ATOM 206 CB GLN A 15 2.332 1.896 5.981 1.00 0.00 C ATOM 207 CG GLN A 15 1.918 2.691 7.220 1.00 0.00 C ATOM 208 CD GLN A 15 2.041 4.188 6.932 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.929 4.845 7.437 1.00 0.00 O ATOM 210 NE2 GLN A 15 1.179 4.760 6.135 1.00 0.00 N ATOM 0 H GLN A 15 4.698 1.102 5.773 1.00 0.00 H new ATOM 0 HA GLN A 15 2.457 0.308 7.429 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.156 2.398 5.473 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.504 1.847 5.274 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.892 2.446 7.496 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.549 2.420 8.066 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.433 4.209 5.711 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.252 5.758 5.937 1.00 0.00 H new ATOM 219 N LEU A 16 2.519 -0.692 4.280 1.00 0.00 N ATOM 220 CA LEU A 16 1.878 -1.687 3.400 1.00 0.00 C ATOM 221 C LEU A 16 2.325 -3.078 3.855 1.00 0.00 C ATOM 222 O LEU A 16 1.682 -4.071 3.574 1.00 0.00 O ATOM 223 CB LEU A 16 2.253 -1.377 1.936 1.00 0.00 C ATOM 224 CG LEU A 16 3.378 -2.280 1.419 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.547 -2.253 2.399 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.861 -3.712 1.259 1.00 0.00 C ATOM 0 H LEU A 16 3.294 -0.172 3.868 1.00 0.00 H new ATOM 0 HA LEU A 16 0.790 -1.650 3.462 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.373 -1.499 1.304 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.561 -0.335 1.855 1.00 0.00 H new ATOM 0 HG LEU A 16 3.717 -1.916 0.449 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.346 -2.896 2.030 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.917 -1.232 2.495 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.214 -2.612 3.373 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.665 -4.350 0.891 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.515 -4.084 2.223 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.035 -3.723 0.548 1.00 0.00 H new ATOM 238 N GLU A 17 3.405 -3.151 4.592 1.00 0.00 N ATOM 239 CA GLU A 17 3.862 -4.469 5.101 1.00 0.00 C ATOM 240 C GLU A 17 2.804 -4.944 6.079 1.00 0.00 C ATOM 241 O GLU A 17 2.408 -6.093 6.097 1.00 0.00 O ATOM 242 CB GLU A 17 5.206 -4.311 5.814 1.00 0.00 C ATOM 243 CG GLU A 17 6.335 -4.748 4.880 1.00 0.00 C ATOM 244 CD GLU A 17 7.528 -5.227 5.711 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.794 -4.620 6.734 1.00 0.00 O ATOM 246 OE2 GLU A 17 8.156 -6.193 5.308 1.00 0.00 O ATOM 0 H GLU A 17 3.984 -2.355 4.860 1.00 0.00 H new ATOM 0 HA GLU A 17 3.996 -5.185 4.290 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.350 -3.273 6.115 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.220 -4.911 6.724 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.990 -5.548 4.225 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.634 -3.918 4.240 1.00 0.00 H new ATOM 253 N ASN A 18 2.310 -4.030 6.857 1.00 0.00 N ATOM 254 CA ASN A 18 1.228 -4.354 7.813 1.00 0.00 C ATOM 255 C ASN A 18 -0.002 -4.739 6.996 1.00 0.00 C ATOM 256 O ASN A 18 -0.865 -5.470 7.439 1.00 0.00 O ATOM 257 CB ASN A 18 0.930 -3.113 8.657 1.00 0.00 C ATOM 258 CG ASN A 18 1.579 -3.259 10.034 1.00 0.00 C ATOM 259 OD1 ASN A 18 2.266 -4.227 10.297 1.00 0.00 O ATOM 260 ND2 ASN A 18 1.390 -2.330 10.931 1.00 0.00 N ATOM 0 H ASN A 18 2.616 -3.057 6.870 1.00 0.00 H new ATOM 0 HA ASN A 18 1.512 -5.172 8.475 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.310 -2.222 8.158 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.147 -2.984 8.764 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.819 -2.416 11.853 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.814 -1.518 10.710 1.00 0.00 H new ATOM 267 N TYR A 19 -0.065 -4.247 5.788 1.00 0.00 N ATOM 268 CA TYR A 19 -1.207 -4.563 4.892 1.00 0.00 C ATOM 269 C TYR A 19 -0.950 -5.911 4.214 1.00 0.00 C ATOM 270 O TYR A 19 -1.855 -6.551 3.716 1.00 0.00 O ATOM 271 CB TYR A 19 -1.314 -3.464 3.829 1.00 0.00 C ATOM 272 CG TYR A 19 -1.624 -2.135 4.487 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.096 -2.089 5.809 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.435 -0.946 3.771 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.378 -0.854 6.408 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.718 0.288 4.372 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.190 0.333 5.690 1.00 0.00 C ATOM 278 OH TYR A 19 -2.469 1.548 6.282 1.00 0.00 O ATOM 0 H TYR A 19 0.639 -3.631 5.381 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.134 -4.615 5.463 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.380 -3.394 3.271 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.095 -3.715 3.112 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.241 -3.004 6.363 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.071 -0.980 2.755 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.741 -0.818 7.425 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.572 1.204 3.819 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.283 2.271 5.647 1.00 0.00 H new ATOM 288 N CYS A 20 0.282 -6.344 4.194 1.00 0.00 N ATOM 289 CA CYS A 20 0.611 -7.648 3.553 1.00 0.00 C ATOM 290 C CYS A 20 0.434 -8.770 4.582 1.00 0.00 C ATOM 291 O CYS A 20 0.991 -8.730 5.661 1.00 0.00 O ATOM 292 CB CYS A 20 2.064 -7.612 3.056 1.00 0.00 C ATOM 293 SG CYS A 20 2.666 -9.292 2.737 1.00 0.00 S ATOM 0 H CYS A 20 1.077 -5.848 4.596 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.052 -7.829 2.707 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.129 -7.017 2.145 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.697 -7.127 3.799 1.00 0.00 H new ATOM 0 HG CYS A 20 3.895 -9.240 2.316 1.00 0.00 H new ATOM 352 N ASN B 3 8.387 6.617 -0.704 1.00 0.00 N ATOM 353 CA ASN B 3 7.368 7.087 0.276 1.00 0.00 C ATOM 354 C ASN B 3 6.573 8.245 -0.333 1.00 0.00 C ATOM 355 O ASN B 3 6.573 9.348 0.175 1.00 0.00 O ATOM 356 CB ASN B 3 8.069 7.558 1.552 1.00 0.00 C ATOM 357 CG ASN B 3 9.112 6.522 1.973 1.00 0.00 C ATOM 358 OD1 ASN B 3 10.195 6.474 1.423 1.00 0.00 O ATOM 359 ND2 ASN B 3 8.831 5.684 2.933 1.00 0.00 N ATOM 0 HA ASN B 3 6.688 6.270 0.518 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.547 8.523 1.382 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.339 7.700 2.349 1.00 0.00 H new ATOM 0 HD21 ASN B 3 9.520 4.989 3.221 1.00 0.00 H new ATOM 0 HD22 ASN B 3 7.922 5.724 3.395 1.00 0.00 H new ATOM 366 N GLN B 4 5.898 7.998 -1.422 1.00 0.00 N ATOM 367 CA GLN B 4 5.104 9.073 -2.074 1.00 0.00 C ATOM 368 C GLN B 4 3.641 8.637 -2.182 1.00 0.00 C ATOM 369 O GLN B 4 3.239 7.635 -1.620 1.00 0.00 O ATOM 370 CB GLN B 4 5.666 9.322 -3.472 1.00 0.00 C ATOM 371 CG GLN B 4 6.549 10.571 -3.457 1.00 0.00 C ATOM 372 CD GLN B 4 7.190 10.761 -4.834 1.00 0.00 C ATOM 373 OE1 GLN B 4 7.166 11.844 -5.383 1.00 0.00 O ATOM 374 NE2 GLN B 4 7.767 9.746 -5.417 1.00 0.00 N ATOM 0 H GLN B 4 5.863 7.092 -1.889 1.00 0.00 H new ATOM 0 HA GLN B 4 5.162 9.986 -1.482 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.245 8.459 -3.801 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.851 9.449 -4.185 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.954 11.447 -3.197 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.322 10.473 -2.695 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.787 8.837 -4.956 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.198 9.862 -6.334 1.00 0.00 H new ATOM 383 N HIS B 5 2.844 9.379 -2.902 1.00 0.00 N ATOM 384 CA HIS B 5 1.408 9.005 -3.053 1.00 0.00 C ATOM 385 C HIS B 5 1.267 7.988 -4.187 1.00 0.00 C ATOM 386 O HIS B 5 1.463 8.303 -5.344 1.00 0.00 O ATOM 387 CB HIS B 5 0.586 10.253 -3.382 1.00 0.00 C ATOM 388 CG HIS B 5 0.976 11.373 -2.459 1.00 0.00 C ATOM 389 ND1 HIS B 5 0.254 11.648 -1.316 1.00 0.00 N ATOM 390 CD2 HIS B 5 2.003 12.275 -2.520 1.00 0.00 C ATOM 391 CE1 HIS B 5 0.852 12.692 -0.725 1.00 0.00 C ATOM 392 NE2 HIS B 5 1.926 13.110 -1.426 1.00 0.00 N ATOM 0 H HIS B 5 3.125 10.228 -3.392 1.00 0.00 H new ATOM 0 HA HIS B 5 1.045 8.568 -2.123 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.753 10.548 -4.418 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.478 10.038 -3.279 1.00 0.00 H new ATOM 0 HD2 HIS B 5 2.751 12.325 -3.297 1.00 0.00 H new ATOM 0 HE1 HIS B 5 0.516 13.142 0.197 1.00 0.00 H new ATOM 0 HE2 HIS B 5 2.551 13.883 -1.195 1.00 0.00 H new ATOM 400 N LEU B 6 0.941 6.767 -3.864 1.00 0.00 N ATOM 401 CA LEU B 6 0.801 5.725 -4.918 1.00 0.00 C ATOM 402 C LEU B 6 -0.670 5.329 -5.069 1.00 0.00 C ATOM 403 O LEU B 6 -0.971 4.285 -5.577 1.00 0.00 O ATOM 404 CB LEU B 6 1.613 4.486 -4.522 1.00 0.00 C ATOM 405 CG LEU B 6 1.851 4.470 -3.009 1.00 0.00 C ATOM 406 CD1 LEU B 6 0.520 4.276 -2.276 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.795 3.320 -2.656 1.00 0.00 C ATOM 0 H LEU B 6 0.765 6.446 -2.912 1.00 0.00 H new ATOM 0 HA LEU B 6 1.168 6.125 -5.863 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.082 3.583 -4.823 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.568 4.485 -5.048 1.00 0.00 H new ATOM 0 HG LEU B 6 2.295 5.418 -2.705 1.00 0.00 H new ATOM 0 HD11 LEU B 6 0.695 4.265 -1.200 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -0.155 5.094 -2.526 1.00 0.00 H new ATOM 0 HD13 LEU B 6 0.072 3.330 -2.580 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.966 3.307 -1.580 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.348 2.375 -2.964 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.745 3.458 -3.172 1.00 0.00 H new ATOM 419 N CYS B 7 -1.563 6.163 -4.613 1.00 0.00 N ATOM 420 CA CYS B 7 -3.047 5.894 -4.680 1.00 0.00 C ATOM 421 C CYS B 7 -3.436 4.631 -5.477 1.00 0.00 C ATOM 422 O CYS B 7 -2.936 4.358 -6.552 1.00 0.00 O ATOM 423 CB CYS B 7 -3.733 7.102 -5.315 1.00 0.00 C ATOM 424 SG CYS B 7 -5.331 7.377 -4.514 1.00 0.00 S ATOM 0 H CYS B 7 -1.326 7.055 -4.179 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.373 5.720 -3.654 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.105 7.987 -5.211 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.873 6.934 -6.383 1.00 0.00 H new ATOM 429 N GLY B 8 -4.380 3.895 -4.941 1.00 0.00 N ATOM 430 CA GLY B 8 -4.913 2.657 -5.600 1.00 0.00 C ATOM 431 C GLY B 8 -3.912 2.018 -6.565 1.00 0.00 C ATOM 432 O GLY B 8 -2.875 1.540 -6.171 1.00 0.00 O ATOM 0 H GLY B 8 -4.818 4.108 -4.045 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.185 1.932 -4.833 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.826 2.904 -6.142 1.00 0.00 H new ATOM 436 N SER B 9 -4.261 1.976 -7.826 1.00 0.00 N ATOM 437 CA SER B 9 -3.392 1.339 -8.868 1.00 0.00 C ATOM 438 C SER B 9 -1.911 1.346 -8.471 1.00 0.00 C ATOM 439 O SER B 9 -1.215 0.367 -8.648 1.00 0.00 O ATOM 440 CB SER B 9 -3.558 2.094 -10.186 1.00 0.00 C ATOM 441 OG SER B 9 -2.740 1.490 -11.179 1.00 0.00 O ATOM 0 H SER B 9 -5.132 2.365 -8.187 1.00 0.00 H new ATOM 0 HA SER B 9 -3.704 0.300 -8.971 1.00 0.00 H new ATOM 0 HB2 SER B 9 -4.602 2.077 -10.499 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.281 3.140 -10.057 1.00 0.00 H new ATOM 0 HG SER B 9 -2.845 1.971 -12.026 1.00 0.00 H new ATOM 447 N ASP B 10 -1.412 2.436 -7.959 1.00 0.00 N ATOM 448 CA ASP B 10 0.031 2.476 -7.587 1.00 0.00 C ATOM 449 C ASP B 10 0.241 1.886 -6.186 1.00 0.00 C ATOM 450 O ASP B 10 1.269 1.303 -5.904 1.00 0.00 O ATOM 451 CB ASP B 10 0.521 3.924 -7.619 1.00 0.00 C ATOM 452 CG ASP B 10 1.273 4.183 -8.926 1.00 0.00 C ATOM 453 OD1 ASP B 10 2.186 3.430 -9.220 1.00 0.00 O ATOM 454 OD2 ASP B 10 0.924 5.131 -9.609 1.00 0.00 O ATOM 0 H ASP B 10 -1.935 3.294 -7.783 1.00 0.00 H new ATOM 0 HA ASP B 10 0.599 1.880 -8.302 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -0.324 4.607 -7.533 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.174 4.116 -6.768 1.00 0.00 H new ATOM 459 N LEU B 11 -0.710 2.032 -5.304 1.00 0.00 N ATOM 460 CA LEU B 11 -0.536 1.476 -3.932 1.00 0.00 C ATOM 461 C LEU B 11 -0.788 -0.032 -3.969 1.00 0.00 C ATOM 462 O LEU B 11 -0.120 -0.797 -3.303 1.00 0.00 O ATOM 463 CB LEU B 11 -1.507 2.165 -2.962 1.00 0.00 C ATOM 464 CG LEU B 11 -2.904 1.549 -3.073 1.00 0.00 C ATOM 465 CD1 LEU B 11 -2.973 0.282 -2.221 1.00 0.00 C ATOM 466 CD2 LEU B 11 -3.939 2.554 -2.563 1.00 0.00 C ATOM 0 H LEU B 11 -1.595 2.510 -5.473 1.00 0.00 H new ATOM 0 HA LEU B 11 0.481 1.659 -3.584 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.140 2.067 -1.940 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.555 3.231 -3.183 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.110 1.300 -4.114 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.968 -0.156 -2.300 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.232 -0.435 -2.574 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.769 0.532 -1.180 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.936 2.120 -2.640 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.728 2.797 -1.521 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.891 3.462 -3.164 1.00 0.00 H new ATOM 478 N VAL B 12 -1.729 -0.469 -4.760 1.00 0.00 N ATOM 479 CA VAL B 12 -1.989 -1.929 -4.851 1.00 0.00 C ATOM 480 C VAL B 12 -0.822 -2.568 -5.600 1.00 0.00 C ATOM 481 O VAL B 12 -0.536 -3.739 -5.452 1.00 0.00 O ATOM 482 CB VAL B 12 -3.305 -2.181 -5.595 1.00 0.00 C ATOM 483 CG1 VAL B 12 -4.351 -1.163 -5.141 1.00 0.00 C ATOM 484 CG2 VAL B 12 -3.088 -2.041 -7.104 1.00 0.00 C ATOM 0 H VAL B 12 -2.324 0.119 -5.343 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.077 -2.364 -3.855 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.651 -3.190 -5.372 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.287 -1.342 -5.670 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.516 -1.264 -4.068 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.997 -0.156 -5.360 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.028 -2.222 -7.625 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.736 -1.034 -7.329 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.345 -2.767 -7.434 1.00 0.00 H new ATOM 494 N GLU B 13 -0.131 -1.791 -6.391 1.00 0.00 N ATOM 495 CA GLU B 13 1.034 -2.329 -7.133 1.00 0.00 C ATOM 496 C GLU B 13 2.138 -2.614 -6.120 1.00 0.00 C ATOM 497 O GLU B 13 2.685 -3.699 -6.066 1.00 0.00 O ATOM 498 CB GLU B 13 1.513 -1.289 -8.145 1.00 0.00 C ATOM 499 CG GLU B 13 0.915 -1.602 -9.517 1.00 0.00 C ATOM 500 CD GLU B 13 1.874 -1.132 -10.612 1.00 0.00 C ATOM 501 OE1 GLU B 13 3.067 -1.338 -10.455 1.00 0.00 O ATOM 502 OE2 GLU B 13 1.401 -0.574 -11.588 1.00 0.00 O ATOM 0 H GLU B 13 -0.328 -0.803 -6.552 1.00 0.00 H new ATOM 0 HA GLU B 13 0.767 -3.240 -7.668 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.215 -0.290 -7.825 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.602 -1.294 -8.201 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.736 -2.673 -9.611 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.050 -1.106 -9.627 1.00 0.00 H new ATOM 509 N ALA B 14 2.448 -1.653 -5.291 1.00 0.00 N ATOM 510 CA ALA B 14 3.488 -1.876 -4.255 1.00 0.00 C ATOM 511 C ALA B 14 3.070 -3.093 -3.433 1.00 0.00 C ATOM 512 O ALA B 14 3.882 -3.908 -3.040 1.00 0.00 O ATOM 513 CB ALA B 14 3.581 -0.646 -3.349 1.00 0.00 C ATOM 0 H ALA B 14 2.024 -0.725 -5.289 1.00 0.00 H new ATOM 0 HA ALA B 14 4.461 -2.043 -4.716 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.345 -0.811 -2.589 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.846 0.227 -3.946 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.619 -0.476 -2.866 1.00 0.00 H new ATOM 519 N LEU B 15 1.794 -3.226 -3.197 1.00 0.00 N ATOM 520 CA LEU B 15 1.280 -4.387 -2.433 1.00 0.00 C ATOM 521 C LEU B 15 1.760 -5.669 -3.111 1.00 0.00 C ATOM 522 O LEU B 15 1.944 -6.690 -2.479 1.00 0.00 O ATOM 523 CB LEU B 15 -0.251 -4.330 -2.460 1.00 0.00 C ATOM 524 CG LEU B 15 -0.816 -3.574 -1.245 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.308 -4.582 -0.209 1.00 0.00 C ATOM 526 CD2 LEU B 15 0.250 -2.672 -0.605 1.00 0.00 C ATOM 0 H LEU B 15 1.079 -2.568 -3.507 1.00 0.00 H new ATOM 0 HA LEU B 15 1.636 -4.367 -1.403 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.580 -3.842 -3.377 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.652 -5.343 -2.476 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.639 -2.945 -1.585 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.709 -4.050 0.654 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.089 -5.203 -0.648 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.478 -5.213 0.108 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.180 -2.151 0.251 1.00 0.00 H new ATOM 0 HD22 LEU B 15 1.091 -3.281 -0.274 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.596 -1.942 -1.337 1.00 0.00 H new ATOM 538 N TYR B 16 1.971 -5.617 -4.398 1.00 0.00 N ATOM 539 CA TYR B 16 2.447 -6.822 -5.128 1.00 0.00 C ATOM 540 C TYR B 16 3.943 -6.999 -4.873 1.00 0.00 C ATOM 541 O TYR B 16 4.357 -7.841 -4.106 1.00 0.00 O ATOM 542 CB TYR B 16 2.199 -6.641 -6.630 1.00 0.00 C ATOM 543 CG TYR B 16 3.014 -7.651 -7.406 1.00 0.00 C ATOM 544 CD1 TYR B 16 3.152 -8.957 -6.920 1.00 0.00 C ATOM 545 CD2 TYR B 16 3.633 -7.282 -8.607 1.00 0.00 C ATOM 546 CE1 TYR B 16 3.909 -9.895 -7.635 1.00 0.00 C ATOM 547 CE2 TYR B 16 4.390 -8.219 -9.323 1.00 0.00 C ATOM 548 CZ TYR B 16 4.527 -9.527 -8.837 1.00 0.00 C ATOM 549 OH TYR B 16 5.272 -10.450 -9.541 1.00 0.00 O ATOM 0 H TYR B 16 1.833 -4.788 -4.976 1.00 0.00 H new ATOM 0 HA TYR B 16 1.908 -7.703 -4.779 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.139 -6.767 -6.851 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.470 -5.630 -6.934 1.00 0.00 H new ATOM 0 HD1 TYR B 16 2.675 -9.242 -5.994 1.00 0.00 H new ATOM 0 HD2 TYR B 16 3.527 -6.275 -8.982 1.00 0.00 H new ATOM 0 HE1 TYR B 16 4.016 -10.902 -7.259 1.00 0.00 H new ATOM 0 HE2 TYR B 16 4.868 -7.934 -10.249 1.00 0.00 H new ATOM 0 HH TYR B 16 5.630 -10.032 -10.352 1.00 0.00 H new ATOM 559 N LEU B 17 4.758 -6.212 -5.514 1.00 0.00 N ATOM 560 CA LEU B 17 6.220 -6.333 -5.315 1.00 0.00 C ATOM 561 C LEU B 17 6.538 -6.415 -3.817 1.00 0.00 C ATOM 562 O LEU B 17 7.564 -6.930 -3.419 1.00 0.00 O ATOM 563 CB LEU B 17 6.906 -5.122 -5.948 1.00 0.00 C ATOM 564 CG LEU B 17 6.862 -3.934 -4.988 1.00 0.00 C ATOM 565 CD1 LEU B 17 8.249 -3.715 -4.382 1.00 0.00 C ATOM 566 CD2 LEU B 17 6.433 -2.679 -5.749 1.00 0.00 C ATOM 0 H LEU B 17 4.469 -5.487 -6.170 1.00 0.00 H new ATOM 0 HA LEU B 17 6.588 -7.243 -5.790 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.940 -5.366 -6.191 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.412 -4.862 -6.884 1.00 0.00 H new ATOM 0 HG LEU B 17 6.147 -4.138 -4.191 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.217 -2.867 -3.697 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.554 -4.609 -3.839 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.966 -3.512 -5.178 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.401 -1.831 -5.064 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.147 -2.475 -6.546 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.444 -2.835 -6.179 1.00 0.00 H new ATOM 578 N VAL B 18 5.667 -5.912 -2.982 1.00 0.00 N ATOM 579 CA VAL B 18 5.929 -5.968 -1.515 1.00 0.00 C ATOM 580 C VAL B 18 5.481 -7.327 -0.967 1.00 0.00 C ATOM 581 O VAL B 18 6.289 -8.156 -0.598 1.00 0.00 O ATOM 582 CB VAL B 18 5.145 -4.860 -0.808 1.00 0.00 C ATOM 583 CG1 VAL B 18 5.243 -5.062 0.702 1.00 0.00 C ATOM 584 CG2 VAL B 18 5.729 -3.493 -1.172 1.00 0.00 C ATOM 0 H VAL B 18 4.790 -5.467 -3.251 1.00 0.00 H new ATOM 0 HA VAL B 18 6.996 -5.832 -1.336 1.00 0.00 H new ATOM 0 HB VAL B 18 4.102 -4.900 -1.123 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.686 -4.275 1.211 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.824 -6.033 0.967 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.289 -5.022 1.007 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.165 -2.710 -0.665 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.773 -3.449 -0.861 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.665 -3.346 -2.250 1.00 0.00 H new